Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74233/Gau-21624.inp -scrdir=/home/scan-user-1/run/74233/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 21625. 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 11-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4008129.cx1b/rwf --------------------------------------- # opt=(calcall,ts) freq rb3lyp/6-31g(d) --------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ----------------------------------------- mal_anhyd_diene_TS_freeze_opt_part_2_631G ----------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.93531 -0.77035 1.44636 H -1.66144 -1.11541 2.1747 H 0.01927 -1.16024 1.76445 C -0.9465 0.78821 1.4365 H 0.00197 1.19622 1.74997 H -1.67839 1.1319 2.15974 C -1.36374 -1.36549 0.11607 H -1.22844 -2.42565 0.01006 C -2.29362 -0.71232 -0.64944 H -2.84633 -1.24723 -1.39781 C -2.30194 0.68504 -0.65921 H -2.86094 1.20277 -1.41493 C -1.38089 1.35984 0.09802 H -1.25883 2.42 -0.02291 C 1.44063 -1.14219 -0.20419 C 0.38718 -0.68757 -1.14116 C 0.38414 0.68533 -1.14331 C 1.4348 1.14644 -0.20619 O 1.96658 0.00387 0.39323 H 0.07605 -1.32337 -1.93446 H 0.07317 1.31728 -1.93978 O 1.82323 -2.23557 0.07316 O 1.81213 2.24197 0.0699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0791 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5586 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.519 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.9168 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.9071 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.4282 calculate D2E/DX2 analytically ! ! R8 R(3,19) 2.6509 calculate D2E/DX2 analytically ! ! R9 R(3,22) 2.6965 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.079 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0848 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.5189 calculate D2E/DX2 analytically ! ! R13 R(4,17) 2.9046 calculate D2E/DX2 analytically ! ! R14 R(4,18) 2.915 calculate D2E/DX2 analytically ! ! R15 R(5,18) 2.4253 calculate D2E/DX2 analytically ! ! R16 R(5,19) 2.6687 calculate D2E/DX2 analytically ! ! R17 R(5,23) 2.682 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.074 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.3701 calculate D2E/DX2 analytically ! ! R20 R(7,15) 2.8314 calculate D2E/DX2 analytically ! ! R21 R(7,16) 2.2596 calculate D2E/DX2 analytically ! ! R22 R(7,20) 2.5059 calculate D2E/DX2 analytically ! ! R23 R(8,16) 2.6375 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.3974 calculate D2E/DX2 analytically ! ! R26 R(9,16) 2.7256 calculate D2E/DX2 analytically ! ! R27 R(9,20) 2.7641 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.0731 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.3701 calculate D2E/DX2 analytically ! ! R30 R(11,17) 2.7293 calculate D2E/DX2 analytically ! ! R31 R(11,21) 2.7714 calculate D2E/DX2 analytically ! ! R32 R(13,14) 1.074 calculate D2E/DX2 analytically ! ! R33 R(13,17) 2.2608 calculate D2E/DX2 analytically ! ! R34 R(13,18) 2.8401 calculate D2E/DX2 analytically ! ! R35 R(13,21) 2.5037 calculate D2E/DX2 analytically ! ! R36 R(14,17) 2.6389 calculate D2E/DX2 analytically ! ! R37 R(15,16) 1.4813 calculate D2E/DX2 analytically ! ! R38 R(15,19) 1.3953 calculate D2E/DX2 analytically ! ! R39 R(15,22) 1.1911 calculate D2E/DX2 analytically ! ! R40 R(16,17) 1.3729 calculate D2E/DX2 analytically ! ! R41 R(16,20) 1.0632 calculate D2E/DX2 analytically ! ! R42 R(17,18) 1.4815 calculate D2E/DX2 analytically ! ! R43 R(17,21) 1.0632 calculate D2E/DX2 analytically ! ! R44 R(18,19) 1.3956 calculate D2E/DX2 analytically ! ! R45 R(18,23) 1.1911 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.2179 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5123 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 105.9362 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 152.2054 calculate D2E/DX2 analytically ! ! A5 A(2,1,16) 155.6661 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 111.6865 calculate D2E/DX2 analytically ! ! A7 A(3,1,7) 111.4746 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 82.5437 calculate D2E/DX2 analytically ! ! A9 A(4,1,7) 112.5946 calculate D2E/DX2 analytically ! ! A10 A(4,1,15) 97.4552 calculate D2E/DX2 analytically ! ! A11 A(4,1,16) 88.233 calculate D2E/DX2 analytically ! ! A12 A(1,3,19) 109.7963 calculate D2E/DX2 analytically ! ! A13 A(1,3,22) 123.4368 calculate D2E/DX2 analytically ! ! A14 A(19,3,22) 50.1524 calculate D2E/DX2 analytically ! ! A15 A(1,4,5) 111.7128 calculate D2E/DX2 analytically ! ! A16 A(1,4,6) 108.5072 calculate D2E/DX2 analytically ! ! A17 A(1,4,13) 112.5793 calculate D2E/DX2 analytically ! ! A18 A(1,4,17) 88.1037 calculate D2E/DX2 analytically ! ! A19 A(1,4,18) 96.9257 calculate D2E/DX2 analytically ! ! A20 A(5,4,6) 106.2332 calculate D2E/DX2 analytically ! ! A21 A(5,4,13) 111.4127 calculate D2E/DX2 analytically ! ! A22 A(5,4,17) 82.4572 calculate D2E/DX2 analytically ! ! A23 A(6,4,13) 105.9815 calculate D2E/DX2 analytically ! ! A24 A(6,4,17) 155.8441 calculate D2E/DX2 analytically ! ! A25 A(6,4,18) 152.6096 calculate D2E/DX2 analytically ! ! A26 A(4,5,19) 109.2961 calculate D2E/DX2 analytically ! ! A27 A(4,5,23) 123.9676 calculate D2E/DX2 analytically ! ! A28 A(19,5,23) 50.1246 calculate D2E/DX2 analytically ! ! A29 A(1,7,8) 115.954 calculate D2E/DX2 analytically ! ! A30 A(1,7,9) 119.5995 calculate D2E/DX2 analytically ! ! A31 A(1,7,20) 123.2286 calculate D2E/DX2 analytically ! ! A32 A(8,7,9) 120.0608 calculate D2E/DX2 analytically ! ! A33 A(8,7,15) 86.6698 calculate D2E/DX2 analytically ! ! A34 A(8,7,20) 82.1513 calculate D2E/DX2 analytically ! ! A35 A(9,7,15) 124.8478 calculate D2E/DX2 analytically ! ! A36 A(15,7,20) 48.4741 calculate D2E/DX2 analytically ! ! A37 A(7,9,10) 120.102 calculate D2E/DX2 analytically ! ! A38 A(7,9,11) 118.9886 calculate D2E/DX2 analytically ! ! A39 A(10,9,11) 119.372 calculate D2E/DX2 analytically ! ! A40 A(10,9,16) 112.6613 calculate D2E/DX2 analytically ! ! A41 A(10,9,20) 90.4101 calculate D2E/DX2 analytically ! ! A42 A(11,9,16) 89.7427 calculate D2E/DX2 analytically ! ! A43 A(11,9,20) 102.88 calculate D2E/DX2 analytically ! ! A44 A(9,11,12) 119.3704 calculate D2E/DX2 analytically ! ! A45 A(9,11,13) 118.9892 calculate D2E/DX2 analytically ! ! A46 A(9,11,17) 89.7417 calculate D2E/DX2 analytically ! ! A47 A(9,11,21) 103.0765 calculate D2E/DX2 analytically ! ! A48 A(12,11,13) 120.1174 calculate D2E/DX2 analytically ! ! A49 A(12,11,17) 112.8107 calculate D2E/DX2 analytically ! ! A50 A(12,11,21) 90.6281 calculate D2E/DX2 analytically ! ! A51 A(4,13,11) 119.601 calculate D2E/DX2 analytically ! ! A52 A(4,13,14) 115.9905 calculate D2E/DX2 analytically ! ! A53 A(4,13,21) 123.0072 calculate D2E/DX2 analytically ! ! A54 A(11,13,14) 120.0238 calculate D2E/DX2 analytically ! ! A55 A(11,13,18) 124.7693 calculate D2E/DX2 analytically ! ! A56 A(14,13,18) 87.1011 calculate D2E/DX2 analytically ! ! A57 A(14,13,21) 81.9016 calculate D2E/DX2 analytically ! ! A58 A(18,13,21) 48.3777 calculate D2E/DX2 analytically ! ! A59 A(1,15,19) 87.7103 calculate D2E/DX2 analytically ! ! A60 A(1,15,22) 104.2946 calculate D2E/DX2 analytically ! ! A61 A(3,15,7) 47.7742 calculate D2E/DX2 analytically ! ! A62 A(3,15,16) 95.6709 calculate D2E/DX2 analytically ! ! A63 A(7,15,19) 112.9345 calculate D2E/DX2 analytically ! ! A64 A(7,15,22) 102.6744 calculate D2E/DX2 analytically ! ! A65 A(16,15,19) 106.6665 calculate D2E/DX2 analytically ! ! A66 A(16,15,22) 131.1034 calculate D2E/DX2 analytically ! ! A67 A(19,15,22) 122.2203 calculate D2E/DX2 analytically ! ! A68 A(1,16,8) 46.6913 calculate D2E/DX2 analytically ! ! A69 A(1,16,9) 52.5355 calculate D2E/DX2 analytically ! ! A70 A(1,16,17) 91.6536 calculate D2E/DX2 analytically ! ! A71 A(1,16,20) 120.9292 calculate D2E/DX2 analytically ! ! A72 A(7,16,17) 107.4074 calculate D2E/DX2 analytically ! ! A73 A(8,16,9) 46.5906 calculate D2E/DX2 analytically ! ! A74 A(8,16,15) 87.5523 calculate D2E/DX2 analytically ! ! A75 A(8,16,17) 131.1708 calculate D2E/DX2 analytically ! ! A76 A(8,16,20) 75.6611 calculate D2E/DX2 analytically ! ! A77 A(9,16,15) 125.6304 calculate D2E/DX2 analytically ! ! A78 A(9,16,17) 90.4116 calculate D2E/DX2 analytically ! ! A79 A(15,16,17) 108.0269 calculate D2E/DX2 analytically ! ! A80 A(15,16,20) 119.7708 calculate D2E/DX2 analytically ! ! A81 A(17,16,20) 126.5981 calculate D2E/DX2 analytically ! ! A82 A(4,17,11) 52.5273 calculate D2E/DX2 analytically ! ! A83 A(4,17,14) 46.7168 calculate D2E/DX2 analytically ! ! A84 A(4,17,16) 92.0085 calculate D2E/DX2 analytically ! ! A85 A(4,17,21) 120.6847 calculate D2E/DX2 analytically ! ! A86 A(11,17,14) 46.5312 calculate D2E/DX2 analytically ! ! A87 A(11,17,16) 90.1029 calculate D2E/DX2 analytically ! ! A88 A(11,17,18) 125.86 calculate D2E/DX2 analytically ! ! A89 A(13,17,16) 107.4108 calculate D2E/DX2 analytically ! ! A90 A(14,17,16) 131.1525 calculate D2E/DX2 analytically ! ! A91 A(14,17,18) 88.188 calculate D2E/DX2 analytically ! ! A92 A(14,17,21) 75.241 calculate D2E/DX2 analytically ! ! A93 A(16,17,18) 107.9806 calculate D2E/DX2 analytically ! ! A94 A(16,17,21) 126.5973 calculate D2E/DX2 analytically ! ! A95 A(18,17,21) 119.7552 calculate D2E/DX2 analytically ! ! A96 A(4,18,19) 88.2019 calculate D2E/DX2 analytically ! ! A97 A(4,18,23) 103.9567 calculate D2E/DX2 analytically ! ! A98 A(5,18,13) 47.6509 calculate D2E/DX2 analytically ! ! A99 A(5,18,17) 95.6009 calculate D2E/DX2 analytically ! ! A100 A(13,18,19) 113.1589 calculate D2E/DX2 analytically ! ! A101 A(13,18,23) 102.7162 calculate D2E/DX2 analytically ! ! A102 A(17,18,19) 106.685 calculate D2E/DX2 analytically ! ! A103 A(17,18,23) 131.114 calculate D2E/DX2 analytically ! ! A104 A(19,18,23) 122.1915 calculate D2E/DX2 analytically ! ! A105 A(3,19,5) 52.5888 calculate D2E/DX2 analytically ! ! A106 A(3,19,18) 107.5654 calculate D2E/DX2 analytically ! ! A107 A(5,19,15) 107.8875 calculate D2E/DX2 analytically ! ! A108 A(15,19,18) 110.1773 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,19) -168.1104 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,22) 137.2262 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,19) -49.9772 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,22) -104.6405 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,19) 76.9475 calculate D2E/DX2 analytically ! ! D6 D(7,1,3,22) 22.2842 calculate D2E/DX2 analytically ! ! D7 D(16,1,3,19) 35.1173 calculate D2E/DX2 analytically ! ! D8 D(16,1,3,22) -19.5461 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,5) 116.7215 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) -0.0607 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,13) -117.0381 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,17) -162.1695 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,18) 169.6303 calculate D2E/DX2 analytically ! ! D14 D(3,1,4,5) -0.03 calculate D2E/DX2 analytically ! ! D15 D(3,1,4,6) -116.8122 calculate D2E/DX2 analytically ! ! D16 D(3,1,4,13) 126.2104 calculate D2E/DX2 analytically ! ! D17 D(3,1,4,17) 81.0791 calculate D2E/DX2 analytically ! ! D18 D(3,1,4,18) 52.8788 calculate D2E/DX2 analytically ! ! D19 D(7,1,4,5) -126.3447 calculate D2E/DX2 analytically ! ! D20 D(7,1,4,6) 116.8731 calculate D2E/DX2 analytically ! ! D21 D(7,1,4,13) -0.1043 calculate D2E/DX2 analytically ! ! D22 D(7,1,4,17) -45.2356 calculate D2E/DX2 analytically ! ! D23 D(7,1,4,18) -73.4359 calculate D2E/DX2 analytically ! ! D24 D(15,1,4,5) -53.2318 calculate D2E/DX2 analytically ! ! D25 D(15,1,4,6) -170.014 calculate D2E/DX2 analytically ! ! D26 D(15,1,4,13) 73.0086 calculate D2E/DX2 analytically ! ! D27 D(15,1,4,17) 27.8773 calculate D2E/DX2 analytically ! ! D28 D(15,1,4,18) -0.323 calculate D2E/DX2 analytically ! ! D29 D(16,1,4,5) -81.2877 calculate D2E/DX2 analytically ! ! D30 D(16,1,4,6) 161.9301 calculate D2E/DX2 analytically ! ! D31 D(16,1,4,13) 44.9527 calculate D2E/DX2 analytically ! ! D32 D(16,1,4,17) -0.1786 calculate D2E/DX2 analytically ! ! D33 D(16,1,4,18) -28.3789 calculate D2E/DX2 analytically ! ! D34 D(2,1,7,8) -70.8547 calculate D2E/DX2 analytically ! ! D35 D(2,1,7,9) 85.6684 calculate D2E/DX2 analytically ! ! D36 D(2,1,7,20) -168.7462 calculate D2E/DX2 analytically ! ! D37 D(3,1,7,8) 44.2613 calculate D2E/DX2 analytically ! ! D38 D(3,1,7,9) -159.2157 calculate D2E/DX2 analytically ! ! D39 D(3,1,7,20) -53.6303 calculate D2E/DX2 analytically ! ! D40 D(4,1,7,8) 170.6898 calculate D2E/DX2 analytically ! ! D41 D(4,1,7,9) -32.7872 calculate D2E/DX2 analytically ! ! D42 D(4,1,7,20) 72.7982 calculate D2E/DX2 analytically ! ! D43 D(2,1,15,19) -124.1335 calculate D2E/DX2 analytically ! ! D44 D(2,1,15,22) -1.4183 calculate D2E/DX2 analytically ! ! D45 D(4,1,15,19) 35.0879 calculate D2E/DX2 analytically ! ! D46 D(4,1,15,22) 157.803 calculate D2E/DX2 analytically ! ! D47 D(2,1,16,8) -16.3616 calculate D2E/DX2 analytically ! ! D48 D(2,1,16,9) 45.7706 calculate D2E/DX2 analytically ! ! D49 D(2,1,16,17) 135.0218 calculate D2E/DX2 analytically ! ! D50 D(2,1,16,20) -0.4263 calculate D2E/DX2 analytically ! ! D51 D(3,1,16,8) 96.8531 calculate D2E/DX2 analytically ! ! D52 D(3,1,16,9) 158.9852 calculate D2E/DX2 analytically ! ! D53 D(3,1,16,17) -111.7636 calculate D2E/DX2 analytically ! ! D54 D(3,1,16,20) 112.7883 calculate D2E/DX2 analytically ! ! D55 D(4,1,16,8) -151.0055 calculate D2E/DX2 analytically ! ! D56 D(4,1,16,9) -88.8733 calculate D2E/DX2 analytically ! ! D57 D(4,1,16,17) 0.3779 calculate D2E/DX2 analytically ! ! D58 D(4,1,16,20) -135.0703 calculate D2E/DX2 analytically ! ! D59 D(1,3,19,5) 52.2988 calculate D2E/DX2 analytically ! ! D60 D(1,3,19,18) 16.1268 calculate D2E/DX2 analytically ! ! D61 D(22,3,19,5) 169.8393 calculate D2E/DX2 analytically ! ! D62 D(22,3,19,18) 133.6673 calculate D2E/DX2 analytically ! ! D63 D(1,4,5,19) 49.361 calculate D2E/DX2 analytically ! ! D64 D(1,4,5,23) 103.6868 calculate D2E/DX2 analytically ! ! D65 D(6,4,5,19) 167.5118 calculate D2E/DX2 analytically ! ! D66 D(6,4,5,23) -138.1625 calculate D2E/DX2 analytically ! ! D67 D(13,4,5,19) -77.5148 calculate D2E/DX2 analytically ! ! D68 D(13,4,5,23) -23.1891 calculate D2E/DX2 analytically ! ! D69 D(17,4,5,19) -35.5526 calculate D2E/DX2 analytically ! ! D70 D(17,4,5,23) 18.7731 calculate D2E/DX2 analytically ! ! D71 D(1,4,13,11) 32.931 calculate D2E/DX2 analytically ! ! D72 D(1,4,13,14) -170.5518 calculate D2E/DX2 analytically ! ! D73 D(1,4,13,21) -73.0934 calculate D2E/DX2 analytically ! ! D74 D(5,4,13,11) 159.3327 calculate D2E/DX2 analytically ! ! D75 D(5,4,13,14) -44.1501 calculate D2E/DX2 analytically ! ! D76 D(5,4,13,21) 53.3083 calculate D2E/DX2 analytically ! ! D77 D(6,4,13,11) -85.5383 calculate D2E/DX2 analytically ! ! D78 D(6,4,13,14) 70.9789 calculate D2E/DX2 analytically ! ! D79 D(6,4,13,21) 168.4372 calculate D2E/DX2 analytically ! ! D80 D(1,4,17,11) 88.9676 calculate D2E/DX2 analytically ! ! D81 D(1,4,17,14) 151.0113 calculate D2E/DX2 analytically ! ! D82 D(1,4,17,16) 0.3783 calculate D2E/DX2 analytically ! ! D83 D(1,4,17,21) 135.9794 calculate D2E/DX2 analytically ! ! D84 D(5,4,17,11) -158.8366 calculate D2E/DX2 analytically ! ! D85 D(5,4,17,14) -96.793 calculate D2E/DX2 analytically ! ! D86 D(5,4,17,16) 112.574 calculate D2E/DX2 analytically ! ! D87 D(5,4,17,21) -111.8249 calculate D2E/DX2 analytically ! ! D88 D(6,4,17,11) -45.6427 calculate D2E/DX2 analytically ! ! D89 D(6,4,17,14) 16.4009 calculate D2E/DX2 analytically ! ! D90 D(6,4,17,16) -134.2321 calculate D2E/DX2 analytically ! ! D91 D(6,4,17,21) 1.369 calculate D2E/DX2 analytically ! ! D92 D(1,4,18,19) -34.2289 calculate D2E/DX2 analytically ! ! D93 D(1,4,18,23) -157.0096 calculate D2E/DX2 analytically ! ! D94 D(6,4,18,19) 124.1249 calculate D2E/DX2 analytically ! ! D95 D(6,4,18,23) 1.3441 calculate D2E/DX2 analytically ! ! D96 D(4,5,19,3) -52.0809 calculate D2E/DX2 analytically ! ! D97 D(4,5,19,15) -14.957 calculate D2E/DX2 analytically ! ! D98 D(23,5,19,3) -170.6931 calculate D2E/DX2 analytically ! ! D99 D(23,5,19,15) -133.5692 calculate D2E/DX2 analytically ! ! D100 D(1,7,9,10) -159.2692 calculate D2E/DX2 analytically ! ! D101 D(1,7,9,11) 34.9561 calculate D2E/DX2 analytically ! ! D102 D(8,7,9,10) -3.7173 calculate D2E/DX2 analytically ! ! D103 D(8,7,9,11) -169.492 calculate D2E/DX2 analytically ! ! D104 D(15,7,9,10) 105.0172 calculate D2E/DX2 analytically ! ! D105 D(15,7,9,11) -60.7575 calculate D2E/DX2 analytically ! ! D106 D(8,7,15,3) -98.3524 calculate D2E/DX2 analytically ! ! D107 D(8,7,15,19) -154.2601 calculate D2E/DX2 analytically ! ! D108 D(8,7,15,22) -20.7441 calculate D2E/DX2 analytically ! ! D109 D(9,7,15,3) 136.8351 calculate D2E/DX2 analytically ! ! D110 D(9,7,15,19) 80.9273 calculate D2E/DX2 analytically ! ! D111 D(9,7,15,22) -145.5567 calculate D2E/DX2 analytically ! ! D112 D(20,7,15,3) 179.1856 calculate D2E/DX2 analytically ! ! D113 D(20,7,15,19) 123.2779 calculate D2E/DX2 analytically ! ! D114 D(20,7,15,22) -103.2061 calculate D2E/DX2 analytically ! ! D115 D(7,9,11,12) 165.8818 calculate D2E/DX2 analytically ! ! D116 D(7,9,11,13) -0.0659 calculate D2E/DX2 analytically ! ! D117 D(7,9,11,17) 49.6288 calculate D2E/DX2 analytically ! ! D118 D(7,9,11,21) 67.6234 calculate D2E/DX2 analytically ! ! D119 D(10,9,11,12) 0.0018 calculate D2E/DX2 analytically ! ! D120 D(10,9,11,13) -165.9459 calculate D2E/DX2 analytically ! ! D121 D(10,9,11,17) -116.2512 calculate D2E/DX2 analytically ! ! D122 D(10,9,11,21) -98.2566 calculate D2E/DX2 analytically ! ! D123 D(16,9,11,12) 116.0796 calculate D2E/DX2 analytically ! ! D124 D(16,9,11,13) -49.8681 calculate D2E/DX2 analytically ! ! D125 D(16,9,11,17) -0.1734 calculate D2E/DX2 analytically ! ! D126 D(16,9,11,21) 17.8212 calculate D2E/DX2 analytically ! ! D127 D(20,9,11,12) 97.8832 calculate D2E/DX2 analytically ! ! D128 D(20,9,11,13) -68.0645 calculate D2E/DX2 analytically ! ! D129 D(20,9,11,17) -18.3698 calculate D2E/DX2 analytically ! ! D130 D(20,9,11,21) -0.3752 calculate D2E/DX2 analytically ! ! D131 D(10,9,16,1) -145.9062 calculate D2E/DX2 analytically ! ! D132 D(10,9,16,8) -83.5936 calculate D2E/DX2 analytically ! ! D133 D(10,9,16,15) -124.9745 calculate D2E/DX2 analytically ! ! D134 D(10,9,16,17) 122.3259 calculate D2E/DX2 analytically ! ! D135 D(11,9,16,1) 92.1125 calculate D2E/DX2 analytically ! ! D136 D(11,9,16,8) 154.4252 calculate D2E/DX2 analytically ! ! D137 D(11,9,16,15) 113.0442 calculate D2E/DX2 analytically ! ! D138 D(11,9,16,17) 0.3446 calculate D2E/DX2 analytically ! ! D139 D(16,9,20,7) 60.9074 calculate D2E/DX2 analytically ! ! D140 D(9,11,13,4) -34.9229 calculate D2E/DX2 analytically ! ! D141 D(9,11,13,14) 169.5136 calculate D2E/DX2 analytically ! ! D142 D(9,11,13,18) 60.2395 calculate D2E/DX2 analytically ! ! D143 D(12,11,13,4) 159.2367 calculate D2E/DX2 analytically ! ! D144 D(12,11,13,14) 3.6732 calculate D2E/DX2 analytically ! ! D145 D(12,11,13,18) -105.6009 calculate D2E/DX2 analytically ! ! D146 D(9,11,17,4) -92.1079 calculate D2E/DX2 analytically ! ! D147 D(9,11,17,14) -154.4843 calculate D2E/DX2 analytically ! ! D148 D(9,11,17,16) 0.3442 calculate D2E/DX2 analytically ! ! D149 D(9,11,17,18) -112.1253 calculate D2E/DX2 analytically ! ! D150 D(12,11,17,4) 145.8748 calculate D2E/DX2 analytically ! ! D151 D(12,11,17,14) 83.4984 calculate D2E/DX2 analytically ! ! D152 D(12,11,17,16) -121.6732 calculate D2E/DX2 analytically ! ! D153 D(12,11,17,18) 125.8573 calculate D2E/DX2 analytically ! ! D154 D(11,13,18,5) -136.847 calculate D2E/DX2 analytically ! ! D155 D(11,13,18,19) -79.783 calculate D2E/DX2 analytically ! ! D156 D(11,13,18,23) 146.5442 calculate D2E/DX2 analytically ! ! D157 D(14,13,18,5) 98.0716 calculate D2E/DX2 analytically ! ! D158 D(14,13,18,19) 155.1355 calculate D2E/DX2 analytically ! ! D159 D(14,13,18,23) 21.4628 calculate D2E/DX2 analytically ! ! D160 D(21,13,18,5) 179.8098 calculate D2E/DX2 analytically ! ! D161 D(21,13,18,19) -123.1262 calculate D2E/DX2 analytically ! ! D162 D(21,13,18,23) 103.201 calculate D2E/DX2 analytically ! ! D163 D(17,13,21,11) 108.6965 calculate D2E/DX2 analytically ! ! D164 D(3,15,16,8) -44.1698 calculate D2E/DX2 analytically ! ! D165 D(3,15,16,9) -15.4403 calculate D2E/DX2 analytically ! ! D166 D(3,15,16,17) 88.5966 calculate D2E/DX2 analytically ! ! D167 D(3,15,16,20) -116.1091 calculate D2E/DX2 analytically ! ! D168 D(19,15,16,8) -128.6297 calculate D2E/DX2 analytically ! ! D169 D(19,15,16,9) -99.9002 calculate D2E/DX2 analytically ! ! D170 D(19,15,16,17) 4.1367 calculate D2E/DX2 analytically ! ! D171 D(19,15,16,20) 159.4311 calculate D2E/DX2 analytically ! ! D172 D(22,15,16,8) 50.2191 calculate D2E/DX2 analytically ! ! D173 D(22,15,16,9) 78.9486 calculate D2E/DX2 analytically ! ! D174 D(22,15,16,17) -177.0145 calculate D2E/DX2 analytically ! ! D175 D(22,15,16,20) -21.7202 calculate D2E/DX2 analytically ! ! D176 D(1,15,19,5) -11.4357 calculate D2E/DX2 analytically ! ! D177 D(1,15,19,18) -80.3058 calculate D2E/DX2 analytically ! ! D178 D(7,15,19,5) 6.3342 calculate D2E/DX2 analytically ! ! D179 D(7,15,19,18) -62.536 calculate D2E/DX2 analytically ! ! D180 D(16,15,19,5) 62.06 calculate D2E/DX2 analytically ! ! D181 D(16,15,19,18) -6.8101 calculate D2E/DX2 analytically ! ! D182 D(22,15,19,5) -116.9146 calculate D2E/DX2 analytically ! ! D183 D(22,15,19,18) 174.2152 calculate D2E/DX2 analytically ! ! D184 D(1,16,17,4) -0.2028 calculate D2E/DX2 analytically ! ! D185 D(1,16,17,11) -52.7075 calculate D2E/DX2 analytically ! ! D186 D(1,16,17,13) -27.7598 calculate D2E/DX2 analytically ! ! D187 D(1,16,17,14) -28.5053 calculate D2E/DX2 analytically ! ! D188 D(1,16,17,18) 75.3513 calculate D2E/DX2 analytically ! ! D189 D(1,16,17,21) -131.6602 calculate D2E/DX2 analytically ! ! D190 D(7,16,17,4) 27.0874 calculate D2E/DX2 analytically ! ! D191 D(7,16,17,11) -25.4173 calculate D2E/DX2 analytically ! ! D192 D(7,16,17,13) -0.4696 calculate D2E/DX2 analytically ! ! D193 D(7,16,17,14) -1.2151 calculate D2E/DX2 analytically ! ! D194 D(7,16,17,18) 102.6414 calculate D2E/DX2 analytically ! ! D195 D(7,16,17,21) -104.37 calculate D2E/DX2 analytically ! ! D196 D(8,16,17,4) 27.3773 calculate D2E/DX2 analytically ! ! D197 D(8,16,17,11) -25.1274 calculate D2E/DX2 analytically ! ! D198 D(8,16,17,13) -0.1797 calculate D2E/DX2 analytically ! ! D199 D(8,16,17,14) -0.9252 calculate D2E/DX2 analytically ! ! D200 D(8,16,17,18) 102.9314 calculate D2E/DX2 analytically ! ! D201 D(8,16,17,21) -104.0801 calculate D2E/DX2 analytically ! ! D202 D(9,16,17,4) 52.3283 calculate D2E/DX2 analytically ! ! D203 D(9,16,17,11) -0.1764 calculate D2E/DX2 analytically ! ! D204 D(9,16,17,13) 24.7713 calculate D2E/DX2 analytically ! ! D205 D(9,16,17,14) 24.0258 calculate D2E/DX2 analytically ! ! D206 D(9,16,17,18) 127.8823 calculate D2E/DX2 analytically ! ! D207 D(9,16,17,21) -79.1291 calculate D2E/DX2 analytically ! ! D208 D(15,16,17,4) -75.6223 calculate D2E/DX2 analytically ! ! D209 D(15,16,17,11) -128.127 calculate D2E/DX2 analytically ! ! D210 D(15,16,17,13) -103.1793 calculate D2E/DX2 analytically ! ! D211 D(15,16,17,14) -103.9248 calculate D2E/DX2 analytically ! ! D212 D(15,16,17,18) -0.0682 calculate D2E/DX2 analytically ! ! D213 D(15,16,17,21) 152.9203 calculate D2E/DX2 analytically ! ! D214 D(20,16,17,4) 131.2427 calculate D2E/DX2 analytically ! ! D215 D(20,16,17,11) 78.738 calculate D2E/DX2 analytically ! ! D216 D(20,16,17,13) 103.6857 calculate D2E/DX2 analytically ! ! D217 D(20,16,17,14) 102.9402 calculate D2E/DX2 analytically ! ! D218 D(20,16,17,18) -153.2032 calculate D2E/DX2 analytically ! ! D219 D(20,16,17,21) -0.2147 calculate D2E/DX2 analytically ! ! D220 D(11,17,18,5) 14.2829 calculate D2E/DX2 analytically ! ! D221 D(11,17,18,19) 99.6808 calculate D2E/DX2 analytically ! ! D222 D(11,17,18,23) -79.1957 calculate D2E/DX2 analytically ! ! D223 D(14,17,18,5) 43.5732 calculate D2E/DX2 analytically ! ! D224 D(14,17,18,19) 128.9711 calculate D2E/DX2 analytically ! ! D225 D(14,17,18,23) -49.9054 calculate D2E/DX2 analytically ! ! D226 D(16,17,18,5) -89.4217 calculate D2E/DX2 analytically ! ! D227 D(16,17,18,19) -4.0238 calculate D2E/DX2 analytically ! ! D228 D(16,17,18,23) 177.0997 calculate D2E/DX2 analytically ! ! D229 D(21,17,18,5) 115.413 calculate D2E/DX2 analytically ! ! D230 D(21,17,18,19) -159.1891 calculate D2E/DX2 analytically ! ! D231 D(21,17,18,23) 21.9344 calculate D2E/DX2 analytically ! ! D232 D(4,18,19,3) 10.7868 calculate D2E/DX2 analytically ! ! D233 D(4,18,19,15) 80.3813 calculate D2E/DX2 analytically ! ! D234 D(13,18,19,3) -7.3409 calculate D2E/DX2 analytically ! ! D235 D(13,18,19,15) 62.2537 calculate D2E/DX2 analytically ! ! D236 D(17,18,19,3) -62.8236 calculate D2E/DX2 analytically ! ! D237 D(17,18,19,15) 6.771 calculate D2E/DX2 analytically ! ! D238 D(23,18,19,3) 116.1762 calculate D2E/DX2 analytically ! ! D239 D(23,18,19,15) -174.2292 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935307 -0.770346 1.446361 2 1 0 -1.661438 -1.115406 2.174698 3 1 0 0.019267 -1.160243 1.764446 4 6 0 -0.946504 0.788211 1.436500 5 1 0 0.001968 1.196223 1.749967 6 1 0 -1.678388 1.131895 2.159741 7 6 0 -1.363739 -1.365489 0.116069 8 1 0 -1.228439 -2.425648 0.010064 9 6 0 -2.293621 -0.712325 -0.649442 10 1 0 -2.846332 -1.247229 -1.397808 11 6 0 -2.301937 0.685036 -0.659215 12 1 0 -2.860936 1.202774 -1.414928 13 6 0 -1.380895 1.359837 0.098023 14 1 0 -1.258826 2.420003 -0.022910 15 6 0 1.440627 -1.142192 -0.204191 16 6 0 0.387179 -0.687572 -1.141160 17 6 0 0.384137 0.685330 -1.143306 18 6 0 1.434804 1.146443 -0.206190 19 8 0 1.966578 0.003868 0.393230 20 1 0 0.076052 -1.323373 -1.934458 21 1 0 0.073166 1.317276 -1.939783 22 8 0 1.823226 -2.235572 0.073157 23 8 0 1.812126 2.241969 0.069899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084808 0.000000 3 H 1.079078 1.730632 0.000000 4 C 1.558629 2.163291 2.199258 0.000000 5 H 2.199558 2.879400 2.356574 1.079043 0.000000 6 H 2.163239 2.247415 2.879616 1.084827 1.730794 7 C 1.519021 2.095022 2.161476 2.560478 3.331238 8 H 2.211085 2.567072 2.497173 3.527477 4.202274 9 C 2.498154 2.921968 3.372971 2.901291 3.830072 10 H 3.459585 3.766185 4.268380 3.973117 4.898138 11 C 2.901597 3.418025 3.829774 2.497972 3.372454 12 H 3.973439 4.438261 4.897737 3.459415 4.267648 13 C 2.560126 3.243164 3.329898 1.518872 2.160555 14 H 3.527287 4.182188 4.200753 2.211372 2.496063 15 C 2.916787 3.909301 2.428193 3.480907 3.369964 16 C 2.907075 3.921070 2.966702 3.255914 3.472130 17 C 3.250584 4.293737 3.463277 2.904581 2.962785 18 C 3.467338 4.513458 3.347828 2.915028 2.425293 19 O 3.182676 4.193913 2.650926 3.192124 2.668734 20 H 3.571921 4.466238 3.702934 4.107038 4.464173 21 H 4.103797 5.084855 4.456716 3.566360 3.692421 22 O 3.412048 4.220679 2.696489 4.321269 4.231535 23 O 4.303147 5.269516 4.202485 3.404563 2.681956 6 7 8 9 10 6 H 0.000000 7 C 3.242303 0.000000 8 H 4.180870 1.074002 0.000000 9 C 3.416310 1.370150 2.122507 0.000000 10 H 4.436268 2.122236 2.447111 1.073155 0.000000 11 C 2.921474 2.384519 3.358078 1.397420 2.139050 12 H 3.765860 3.343878 4.226238 2.139023 2.450106 13 C 2.095505 2.725440 3.789575 2.384456 3.343921 14 H 2.568895 3.789495 4.845858 3.357800 4.226004 15 C 4.526356 2.831413 2.969356 3.785187 4.451266 16 C 4.298020 2.259627 2.637508 2.725636 3.291607 17 C 3.919636 2.974383 3.689017 3.060674 3.772993 18 C 3.910218 3.774321 4.460882 4.189588 5.047548 19 O 4.204615 3.611506 4.032059 4.444029 5.285561 20 H 5.086144 2.505880 2.588025 2.764055 2.972225 21 H 4.461883 3.672662 4.416509 3.374306 3.923504 22 O 5.287245 3.303881 3.058230 4.448692 4.994530 23 O 4.217036 4.806454 5.570930 5.109057 6.002490 11 12 13 14 15 11 C 0.000000 12 H 1.073142 0.000000 13 C 1.370067 2.122312 0.000000 14 H 2.122045 2.446654 1.074001 0.000000 15 C 4.189581 5.046602 3.783182 4.473158 0.000000 16 C 3.057396 3.768104 2.975491 3.690100 1.481331 17 C 2.729347 3.297275 2.260795 2.638883 2.310399 18 C 3.792277 4.462915 2.840114 2.985162 2.288643 19 O 4.448803 5.292608 3.623724 4.051434 1.395345 20 H 3.363745 3.908610 3.667873 4.410077 2.211043 21 H 2.771406 2.982874 2.503749 2.581591 3.306238 22 O 5.107180 5.998165 4.816012 5.584143 1.191127 23 O 4.458829 5.012200 3.312753 3.077508 3.415506 16 17 18 19 20 16 C 0.000000 17 C 1.372907 0.000000 18 C 2.309827 1.481457 0.000000 19 O 2.308017 2.308561 1.395552 0.000000 20 H 1.063186 2.180762 3.306525 3.279296 0.000000 21 H 2.180784 1.063219 2.211016 3.279177 2.640656 22 O 2.435795 3.475979 3.415689 2.266735 2.813404 23 O 3.475535 2.436010 1.191122 2.266604 4.443316 21 22 23 21 H 0.000000 22 O 4.442675 0.000000 23 O 2.813869 4.477555 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935307 -0.770346 1.446361 2 1 0 -1.661438 -1.115406 2.174698 3 1 0 0.019267 -1.160243 1.764446 4 6 0 -0.946504 0.788211 1.436500 5 1 0 0.001968 1.196223 1.749967 6 1 0 -1.678388 1.131895 2.159741 7 6 0 -1.363739 -1.365489 0.116069 8 1 0 -1.228439 -2.425648 0.010064 9 6 0 -2.293621 -0.712325 -0.649442 10 1 0 -2.846332 -1.247229 -1.397808 11 6 0 -2.301937 0.685036 -0.659215 12 1 0 -2.860936 1.202774 -1.414928 13 6 0 -1.380895 1.359837 0.098023 14 1 0 -1.258826 2.420003 -0.022910 15 6 0 1.440627 -1.142192 -0.204191 16 6 0 0.387179 -0.687572 -1.141160 17 6 0 0.384137 0.685330 -1.143306 18 6 0 1.434804 1.146443 -0.206190 19 8 0 1.966578 0.003868 0.393230 20 1 0 0.076052 -1.323373 -1.934458 21 1 0 0.073166 1.317276 -1.939783 22 8 0 1.823226 -2.235572 0.073157 23 8 0 1.812126 2.241969 0.069899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025296 0.9009133 0.6866570 Standard basis: 6-31G(d) (6D, 7F) There are 215 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. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3301076707 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. 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) (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) The electronic state of the initial guess is 1-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. Keep R1 ints in memory in canonical form, NReq=274986457. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.674805114 A.U. after 15 cycles Convg = 0.3943D-08 -V/T = 2.0083 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.91D+02 9.91D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.46D+01 8.64D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.77D-01 1.58D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.86D-03 1.70D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-05 4.46D-04. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.91D-09 9.35D-06. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.50D-12 3.67D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 5.57D-15 9.48D-09. Inverted reduced A of dimension 418 with in-core refinement. Isotropic polarizability for W= 0.000000 108.09 Bohr**3. 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20110 -19.15310 -19.15304 -10.32729 -10.32727 Alpha occ. eigenvalues -- -10.22494 -10.22483 -10.21910 -10.21843 -10.20442 Alpha occ. eigenvalues -- -10.20426 -10.20424 -10.20370 -1.12890 -1.06977 Alpha occ. eigenvalues -- -1.02927 -0.87410 -0.81844 -0.77122 -0.76943 Alpha occ. eigenvalues -- -0.68753 -0.64130 -0.62272 -0.61876 -0.57493 Alpha occ. eigenvalues -- -0.53761 -0.51235 -0.50392 -0.49305 -0.46331 Alpha occ. eigenvalues -- -0.45310 -0.44430 -0.44339 -0.43958 -0.43094 Alpha occ. eigenvalues -- -0.41627 -0.41386 -0.39108 -0.37245 -0.37096 Alpha occ. eigenvalues -- -0.35398 -0.34410 -0.32179 -0.30302 -0.27632 Alpha occ. eigenvalues -- -0.26192 -0.24379 Alpha virt. eigenvalues -- -0.07364 -0.04589 0.04162 0.04764 0.07494 Alpha virt. eigenvalues -- 0.10094 0.10309 0.12005 0.12548 0.12942 Alpha virt. eigenvalues -- 0.15313 0.15526 0.17721 0.18129 0.18859 Alpha virt. eigenvalues -- 0.20299 0.21610 0.22273 0.22836 0.24406 Alpha virt. eigenvalues -- 0.27340 0.29105 0.32739 0.33161 0.40001 Alpha virt. eigenvalues -- 0.40866 0.42593 0.46366 0.46434 0.46589 Alpha virt. eigenvalues -- 0.49175 0.51282 0.52852 0.53548 0.54155 Alpha virt. eigenvalues -- 0.56483 0.58094 0.59890 0.60439 0.61513 Alpha virt. eigenvalues -- 0.62324 0.64521 0.64694 0.65598 0.68529 Alpha virt. eigenvalues -- 0.70368 0.70792 0.73765 0.76350 0.77502 Alpha virt. eigenvalues -- 0.77669 0.80072 0.80764 0.81477 0.83161 Alpha virt. eigenvalues -- 0.83361 0.84606 0.84913 0.86484 0.87134 Alpha virt. eigenvalues -- 0.87204 0.89590 0.90772 0.91940 0.93753 Alpha virt. eigenvalues -- 0.95049 0.97971 0.99289 1.00945 1.01732 Alpha virt. eigenvalues -- 1.04853 1.07739 1.08560 1.10678 1.11828 Alpha virt. eigenvalues -- 1.14541 1.17601 1.19409 1.22300 1.24510 Alpha virt. eigenvalues -- 1.26334 1.30401 1.32652 1.35087 1.39084 Alpha virt. eigenvalues -- 1.39736 1.41349 1.44448 1.48323 1.48782 Alpha virt. eigenvalues -- 1.50023 1.51360 1.51487 1.61248 1.62845 Alpha virt. eigenvalues -- 1.70872 1.71225 1.71397 1.74010 1.76790 Alpha virt. eigenvalues -- 1.77581 1.78614 1.80459 1.81951 1.84013 Alpha virt. eigenvalues -- 1.85617 1.86274 1.86924 1.88697 1.91390 Alpha virt. eigenvalues -- 1.96195 1.96894 1.98170 1.99901 2.00469 Alpha virt. eigenvalues -- 2.05997 2.06271 2.08201 2.11038 2.12620 Alpha virt. eigenvalues -- 2.17245 2.19144 2.23693 2.23908 2.26041 Alpha virt. eigenvalues -- 2.26719 2.29771 2.30831 2.31766 2.37025 Alpha virt. eigenvalues -- 2.38184 2.42240 2.44595 2.47763 2.52297 Alpha virt. eigenvalues -- 2.55235 2.57844 2.60615 2.64033 2.65514 Alpha virt. eigenvalues -- 2.67006 2.67258 2.68877 2.71077 2.71855 Alpha virt. eigenvalues -- 2.74125 2.83582 2.85140 2.92222 2.94568 Alpha virt. eigenvalues -- 3.00855 3.05032 3.13402 3.15726 3.24611 Alpha virt. eigenvalues -- 4.07537 4.13340 4.14546 4.21023 4.30472 Alpha virt. eigenvalues -- 4.33847 4.40091 4.41490 4.52140 4.57212 Alpha virt. eigenvalues -- 4.59801 4.76565 4.99401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086165 0.377406 0.359784 0.324472 -0.026028 -0.033063 2 H 0.377406 0.570309 -0.034916 -0.033001 0.003838 -0.012688 3 H 0.359784 -0.034916 0.536034 -0.025999 -0.008166 0.003861 4 C 0.324472 -0.033001 -0.025999 5.085423 0.359658 0.377529 5 H -0.026028 0.003838 -0.008166 0.359658 0.536132 -0.034937 6 H -0.033063 -0.012688 0.003861 0.377529 -0.034937 0.570478 7 C 0.382610 -0.038274 -0.030894 -0.033416 0.001490 0.001924 8 H -0.046318 -0.000739 -0.000780 0.004909 -0.000133 -0.000115 9 C -0.030813 -0.006204 0.003432 -0.030988 0.000950 0.001859 10 H 0.005505 -0.000061 -0.000186 -0.000142 0.000015 -0.000003 11 C -0.031065 0.001851 0.000951 -0.030732 0.003438 -0.006207 12 H -0.000143 -0.000003 0.000015 0.005510 -0.000186 -0.000060 13 C -0.033391 0.001927 0.001468 0.382928 -0.030871 -0.038382 14 H 0.004917 -0.000116 -0.000133 -0.046359 -0.000798 -0.000705 15 C -0.003306 0.000179 0.009821 0.000373 -0.000358 -0.000072 16 C -0.006909 0.002037 -0.008894 -0.010428 0.001047 0.000142 17 C -0.010447 0.000144 0.001087 -0.006784 -0.009000 0.002043 18 C 0.000336 -0.000074 -0.000396 -0.003230 0.009988 0.000189 19 O 0.001643 0.000093 -0.000657 0.001549 -0.000863 0.000083 20 H 0.001167 -0.000040 0.000125 0.000091 -0.000023 0.000006 21 H 0.000098 0.000006 -0.000024 0.001138 0.000133 -0.000041 22 O -0.005424 -0.000017 0.005228 0.000041 -0.000013 -0.000002 23 O 0.000031 -0.000002 -0.000016 -0.005590 0.005547 -0.000013 7 8 9 10 11 12 1 C 0.382610 -0.046318 -0.030813 0.005505 -0.031065 -0.000143 2 H -0.038274 -0.000739 -0.006204 -0.000061 0.001851 -0.000003 3 H -0.030894 -0.000780 0.003432 -0.000186 0.000951 0.000015 4 C -0.033416 0.004909 -0.030988 -0.000142 -0.030732 0.005510 5 H 0.001490 -0.000133 0.000950 0.000015 0.003438 -0.000186 6 H 0.001924 -0.000115 0.001859 -0.000003 -0.006207 -0.000060 7 C 4.981150 0.366289 0.547830 -0.051709 -0.037645 0.006160 8 H 0.366289 0.562929 -0.040225 -0.007552 0.007069 -0.000140 9 C 0.547830 -0.040225 4.892393 0.373004 0.515688 -0.049880 10 H -0.051709 -0.007552 0.373004 0.591039 -0.049861 -0.007574 11 C -0.037645 0.007069 0.515688 -0.049861 4.891613 0.373050 12 H 0.006160 -0.000140 -0.049880 -0.007574 0.373050 0.591152 13 C -0.023693 0.000208 -0.037544 0.006163 0.548175 -0.051754 14 H 0.000207 -0.000003 0.007078 -0.000141 -0.040330 -0.007567 15 C -0.003233 -0.000438 0.000307 -0.000016 0.000517 0.000009 16 C 0.098804 -0.012751 -0.012895 0.000716 -0.032441 -0.000193 17 C -0.018624 0.001618 -0.032401 -0.000186 -0.012741 0.000748 18 C -0.000108 -0.000006 0.000512 0.000009 0.000348 -0.000018 19 O -0.002021 0.000071 0.000012 0.000000 0.000012 0.000000 20 H -0.010760 -0.000972 -0.004680 0.001029 -0.000345 -0.000017 21 H 0.001002 -0.000038 -0.000314 -0.000015 -0.004723 0.000996 22 O -0.000969 0.002881 0.000241 -0.000001 0.000003 0.000000 23 O 0.000024 0.000000 0.000003 0.000000 0.000234 -0.000001 13 14 15 16 17 18 1 C -0.033391 0.004917 -0.003306 -0.006909 -0.010447 0.000336 2 H 0.001927 -0.000116 0.000179 0.002037 0.000144 -0.000074 3 H 0.001468 -0.000133 0.009821 -0.008894 0.001087 -0.000396 4 C 0.382928 -0.046359 0.000373 -0.010428 -0.006784 -0.003230 5 H -0.030871 -0.000798 -0.000358 0.001047 -0.009000 0.009988 6 H -0.038382 -0.000705 -0.000072 0.000142 0.002043 0.000189 7 C -0.023693 0.000207 -0.003233 0.098804 -0.018624 -0.000108 8 H 0.000208 -0.000003 -0.000438 -0.012751 0.001618 -0.000006 9 C -0.037544 0.007078 0.000307 -0.012895 -0.032401 0.000512 10 H 0.006163 -0.000141 -0.000016 0.000716 -0.000186 0.000009 11 C 0.548175 -0.040330 0.000517 -0.032441 -0.012741 0.000348 12 H -0.051754 -0.007567 0.000009 -0.000193 0.000748 -0.000018 13 C 4.980434 0.366405 -0.000070 -0.018636 0.098343 -0.003316 14 H 0.366405 0.563544 -0.000009 0.001616 -0.012566 -0.000443 15 C -0.000070 -0.000009 4.316607 0.327563 -0.027427 -0.024853 16 C -0.018636 0.001616 0.327563 5.390263 0.364004 -0.027622 17 C 0.098343 -0.012566 -0.027427 0.364004 5.390603 0.327979 18 C -0.003316 -0.000443 -0.024853 -0.027622 0.327979 4.316261 19 O -0.001887 0.000066 0.207596 -0.102669 -0.102901 0.208263 20 H 0.001004 -0.000038 -0.030020 0.368196 -0.033485 0.004446 21 H -0.010659 -0.000999 0.004419 -0.033383 0.368197 -0.030008 22 O 0.000021 0.000000 0.596543 -0.074403 0.003847 0.000170 23 O -0.000857 0.002708 0.000207 0.003812 -0.074323 0.595738 19 20 21 22 23 1 C 0.001643 0.001167 0.000098 -0.005424 0.000031 2 H 0.000093 -0.000040 0.000006 -0.000017 -0.000002 3 H -0.000657 0.000125 -0.000024 0.005228 -0.000016 4 C 0.001549 0.000091 0.001138 0.000041 -0.005590 5 H -0.000863 -0.000023 0.000133 -0.000013 0.005547 6 H 0.000083 0.000006 -0.000041 -0.000002 -0.000013 7 C -0.002021 -0.010760 0.001002 -0.000969 0.000024 8 H 0.000071 -0.000972 -0.000038 0.002881 0.000000 9 C 0.000012 -0.004680 -0.000314 0.000241 0.000003 10 H 0.000000 0.001029 -0.000015 -0.000001 0.000000 11 C 0.000012 -0.000345 -0.004723 0.000003 0.000234 12 H 0.000000 -0.000017 0.000996 0.000000 -0.000001 13 C -0.001887 0.001004 -0.010659 0.000021 -0.000857 14 H 0.000066 -0.000038 -0.000999 0.000000 0.002708 15 C 0.207596 -0.030020 0.004419 0.596543 0.000207 16 C -0.102669 0.368196 -0.033383 -0.074403 0.003812 17 C -0.102901 -0.033485 0.368197 0.003847 -0.074323 18 C 0.208263 0.004446 -0.030008 0.000170 0.595738 19 O 8.392692 0.002913 0.002908 -0.063645 -0.063687 20 H 0.002913 0.531667 -0.003130 0.000170 -0.000037 21 H 0.002908 -0.003130 0.531324 -0.000037 0.000174 22 O -0.063645 0.000170 -0.000037 7.987930 -0.000030 23 O -0.063687 -0.000037 0.000174 -0.000030 7.988588 Mulliken atomic charges: 1 1 C -0.317226 2 H 0.168345 3 H 0.189253 4 C -0.316953 5 H 0.189141 6 H 0.168175 7 C -0.136145 8 H 0.164234 9 C -0.097365 10 H 0.139968 11 C -0.096860 12 H 0.139898 13 C -0.136019 14 H 0.163665 15 C 0.625662 16 C -0.216976 17 C -0.217727 18 C 0.625834 19 O -0.479571 20 H 0.172733 21 H 0.172977 22 O -0.452533 23 O -0.452513 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040373 4 C 0.040363 7 C 0.028089 9 C 0.042604 11 C 0.043038 13 C 0.027647 15 C 0.625662 16 C -0.044243 17 C -0.044750 18 C 0.625834 19 O -0.479571 22 O -0.452533 23 O -0.452513 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.042516 2 H -0.009233 3 H 0.017444 4 C 0.043225 5 H 0.017272 6 H -0.009528 7 C 0.064382 8 H 0.007678 9 C -0.070865 10 H 0.031823 11 C -0.072368 12 H 0.031746 13 C 0.065842 14 H 0.007107 15 C 1.117925 16 C -0.135264 17 C -0.136468 18 C 1.117494 19 O -0.767683 20 H 0.023785 21 H 0.024030 22 O -0.705478 23 O -0.705381 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.050727 2 H 0.000000 3 H 0.000000 4 C 0.050969 5 H 0.000000 6 H 0.000000 7 C 0.072060 8 H 0.000000 9 C -0.039042 10 H 0.000000 11 C -0.040622 12 H 0.000000 13 C 0.072949 14 H 0.000000 15 C 1.117925 16 C -0.111479 17 C -0.112439 18 C 1.117494 19 O -0.767683 20 H 0.000000 21 H 0.000000 22 O -0.705478 23 O -0.705381 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1839.9775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0162 Y= -0.0127 Z= -1.5938 Tot= 5.2633 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.8011 YY= -81.5062 ZZ= -68.5264 XY= 0.0103 XZ= -1.5695 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8565 YY= -4.5616 ZZ= 8.4181 XY= 0.0103 XZ= -1.5695 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0956 YYY= -0.1662 ZZZ= 1.2629 XYY= -25.4370 XXY= 0.1329 XXZ= -10.3934 XZZ= 0.4274 YZZ= 0.0154 YYZ= -4.0136 XYZ= -0.0084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1174.0618 YYYY= -838.1596 ZZZZ= -407.4916 XXXY= 0.2462 XXXZ= 8.8861 YYYX= -0.0424 YYYZ= 0.0123 ZZZX= 3.9338 ZZZY= -0.0754 XXYY= -358.9162 XXZZ= -243.7087 YYZZ= -188.3333 XXYZ= 0.1227 YYXZ= 1.2170 ZZXY= -0.0140 N-N= 8.243301076707D+02 E-N=-3.076373844977D+03 KE= 6.076191313883D+02 Exact polarizability: 119.549 -0.006 119.830 4.339 -0.047 84.902 Approx polarizability: 212.153 -0.003 235.326 6.993 -0.248 131.754 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006100064 0.006338738 -0.008155316 2 1 -0.004678300 -0.003550355 0.006142464 3 1 0.007173271 -0.004049220 0.002913800 4 6 -0.006012697 -0.006491211 -0.008033711 5 1 0.007122700 0.004155432 0.002920434 6 1 -0.004733632 0.003578226 0.006080905 7 6 0.010478397 0.001312591 0.012674589 8 1 0.000893385 -0.009599308 -0.000686457 9 6 -0.009146959 0.005349673 -0.001828576 10 1 -0.005356067 -0.005166484 -0.007595890 11 6 -0.009087631 -0.005466734 -0.001695007 12 1 -0.005408785 0.004995853 -0.007680852 13 6 0.010524280 -0.001002993 0.012658484 14 1 0.000797848 0.009609148 -0.000747969 15 6 -0.006806614 0.019340709 -0.010629082 16 6 0.004766426 -0.014545720 0.007759848 17 6 0.004662874 0.014555929 0.007606066 18 6 -0.006721968 -0.019408626 -0.010582671 19 8 0.010189657 0.000059881 0.009315427 20 1 -0.002498874 -0.007453989 -0.009937020 21 1 -0.002518691 0.007373640 -0.009958138 22 8 0.006282843 -0.016210805 0.004766385 23 8 0.006178600 0.016275625 0.004692287 ------------------------------------------------------------------- Cartesian Forces: Max 0.019408626 RMS 0.008153172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014916439 RMS 0.002407111 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00833 0.00023 0.00117 0.00178 0.00276 Eigenvalues --- 0.00347 0.00378 0.00409 0.00597 0.00610 Eigenvalues --- 0.00674 0.00796 0.00817 0.00962 0.01000 Eigenvalues --- 0.01094 0.01182 0.01236 0.01347 0.01355 Eigenvalues --- 0.01396 0.01569 0.01658 0.01767 0.01868 Eigenvalues --- 0.02000 0.02449 0.02474 0.02559 0.02848 Eigenvalues --- 0.03072 0.03702 0.03721 0.04263 0.05030 Eigenvalues --- 0.05782 0.06043 0.06518 0.07760 0.09976 Eigenvalues --- 0.10031 0.10063 0.10684 0.15267 0.16539 Eigenvalues --- 0.17592 0.20724 0.22257 0.24527 0.27267 Eigenvalues --- 0.27810 0.28454 0.28974 0.30478 0.30541 Eigenvalues --- 0.33498 0.35359 0.35733 0.38853 0.38901 Eigenvalues --- 0.44098 0.77078 0.77855 Eigenvectors required to have negative eigenvalues: R33 R21 R36 R23 R6 1 0.31206 0.31123 0.22648 0.22541 0.18041 R13 R22 R35 R34 R20 1 0.18009 0.17154 0.16950 0.15092 0.14841 RFO step: Lambda0=1.176499530D-04 Lambda=-7.23201826D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.982 Iteration 1 RMS(Cart)= 0.01053046 RMS(Int)= 0.00007750 Iteration 2 RMS(Cart)= 0.00004194 RMS(Int)= 0.00004532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04999 0.00839 0.00000 0.02268 0.02268 2.07267 R2 2.03916 0.00879 0.00000 0.02482 0.02478 2.06395 R3 2.94538 0.00435 0.00000 0.00284 0.00279 2.94817 R4 2.87053 0.00067 0.00000 -0.00782 -0.00794 2.86260 R5 5.51193 0.00147 0.00000 0.07390 0.07387 5.58580 R6 5.49358 -0.00007 0.00000 0.03996 0.03996 5.53354 R7 4.58862 -0.00089 0.00000 0.05566 0.05560 4.64422 R8 5.00952 0.00106 0.00000 0.07066 0.07084 5.08037 R9 5.09563 0.00278 0.00000 0.04887 0.04877 5.14440 R10 2.03910 0.00878 0.00000 0.02484 0.02481 2.06390 R11 2.05003 0.00838 0.00000 0.02267 0.02267 2.07270 R12 2.87025 0.00063 0.00000 -0.00778 -0.00789 2.86236 R13 5.48886 -0.00010 0.00000 0.04078 0.04079 5.52965 R14 5.50860 0.00147 0.00000 0.07400 0.07397 5.58257 R15 4.58314 -0.00088 0.00000 0.05678 0.05672 4.63986 R16 5.04318 0.00113 0.00000 0.06929 0.06947 5.11265 R17 5.06816 0.00271 0.00000 0.05040 0.05029 5.11845 R18 2.02957 0.00639 0.00000 0.02352 0.02353 2.05309 R19 2.58921 0.01190 0.00000 0.03491 0.03492 2.62413 R20 5.35059 0.00026 0.00000 0.06028 0.06032 5.41092 R21 4.27008 -0.00141 0.00000 0.04116 0.04118 4.31125 R22 4.73543 0.00194 0.00000 0.05454 0.05457 4.78999 R23 4.98417 0.00226 0.00000 0.04254 0.04252 5.02669 R24 2.02797 0.01063 0.00000 0.02549 0.02549 2.05346 R25 2.64074 0.00686 0.00000 0.01183 0.01186 2.65260 R26 5.15071 0.00375 0.00000 0.06462 0.06465 5.21535 R27 5.22331 0.00291 0.00000 0.06844 0.06842 5.29172 R28 2.02794 0.01064 0.00000 0.02551 0.02551 2.05346 R29 2.58905 0.01190 0.00000 0.03489 0.03491 2.62397 R30 5.15772 0.00378 0.00000 0.06434 0.06437 5.22209 R31 5.23720 0.00296 0.00000 0.06754 0.06752 5.30472 R32 2.02957 0.00642 0.00000 0.02351 0.02352 2.05309 R33 4.27228 -0.00145 0.00000 0.04153 0.04154 4.31382 R34 5.36704 0.00022 0.00000 0.05846 0.05852 5.42555 R35 4.73140 0.00198 0.00000 0.05506 0.05509 4.78649 R36 4.98677 0.00224 0.00000 0.04342 0.04341 5.03017 R37 2.79931 0.00048 0.00000 -0.00634 -0.00637 2.79294 R38 2.63682 0.00417 0.00000 0.00882 0.00890 2.64572 R39 2.25090 0.01488 0.00000 0.01955 0.01956 2.27047 R40 2.59442 0.01421 0.00000 0.03913 0.03897 2.63339 R41 2.00913 0.00868 0.00000 0.02821 0.02822 2.03735 R42 2.79955 0.00050 0.00000 -0.00645 -0.00649 2.79306 R43 2.00919 0.00874 0.00000 0.02818 0.02818 2.03737 R44 2.63721 0.00416 0.00000 0.00867 0.00876 2.64597 R45 2.25090 0.01492 0.00000 0.01958 0.01959 2.27048 A1 1.85385 0.00001 0.00000 -0.00351 -0.00348 1.85037 A2 1.89390 -0.00032 0.00000 0.00365 0.00358 1.89748 A3 1.84893 -0.00014 0.00000 0.00313 0.00316 1.85209 A4 2.65649 0.00023 0.00000 -0.00238 -0.00237 2.65411 A5 2.71689 -0.00050 0.00000 0.00311 0.00299 2.71988 A6 1.94930 -0.00024 0.00000 0.00080 0.00081 1.95010 A7 1.94560 -0.00109 0.00000 -0.00849 -0.00850 1.93710 A8 1.44066 0.00006 0.00000 -0.01045 -0.01043 1.43022 A9 1.96515 0.00171 0.00000 0.00445 0.00443 1.96958 A10 1.70091 0.00000 0.00000 -0.00363 -0.00360 1.69731 A11 1.53996 0.00090 0.00000 0.00370 0.00366 1.54362 A12 1.91631 -0.00106 0.00000 0.00741 0.00736 1.92367 A13 2.15438 0.00043 0.00000 0.00547 0.00546 2.15984 A14 0.87532 0.00270 0.00000 -0.00880 -0.00872 0.86660 A15 1.94976 -0.00021 0.00000 0.00071 0.00071 1.95047 A16 1.89381 -0.00033 0.00000 0.00379 0.00372 1.89753 A17 1.96488 0.00170 0.00000 0.00434 0.00431 1.96919 A18 1.53770 0.00090 0.00000 0.00338 0.00335 1.54105 A19 1.69167 0.00002 0.00000 -0.00328 -0.00325 1.68842 A20 1.85412 0.00001 0.00000 -0.00354 -0.00352 1.85060 A21 1.94452 -0.00111 0.00000 -0.00832 -0.00833 1.93619 A22 1.43915 0.00005 0.00000 -0.01003 -0.01001 1.42914 A23 1.84973 -0.00013 0.00000 0.00307 0.00310 1.85283 A24 2.71999 -0.00050 0.00000 0.00302 0.00290 2.72290 A25 2.66354 0.00022 0.00000 -0.00267 -0.00267 2.66087 A26 1.90758 -0.00107 0.00000 0.00769 0.00764 1.91522 A27 2.16364 0.00047 0.00000 0.00421 0.00421 2.16786 A28 0.87484 0.00271 0.00000 -0.00882 -0.00874 0.86610 A29 2.02378 0.00162 0.00000 0.00348 0.00345 2.02723 A30 2.08741 -0.00052 0.00000 -0.00080 -0.00078 2.08663 A31 2.15074 0.00224 0.00000 0.00568 0.00566 2.15641 A32 2.09546 -0.00095 0.00000 -0.00457 -0.00457 2.09088 A33 1.51267 0.00080 0.00000 0.00247 0.00245 1.51512 A34 1.43381 -0.00120 0.00000 -0.00556 -0.00552 1.42829 A35 2.17901 -0.00081 0.00000 -0.00470 -0.00469 2.17432 A36 0.84603 0.00179 0.00000 -0.00594 -0.00587 0.84016 A37 2.09618 0.00063 0.00000 0.00122 0.00118 2.09735 A38 2.07674 -0.00098 0.00000 -0.00565 -0.00565 2.07109 A39 2.08343 0.00037 0.00000 0.00344 0.00347 2.08691 A40 1.96631 0.00040 0.00000 -0.00500 -0.00500 1.96131 A41 1.57795 -0.00105 0.00000 -0.00546 -0.00545 1.57250 A42 1.56631 0.00072 0.00000 0.00284 0.00279 1.56909 A43 1.79560 0.00182 0.00000 0.00417 0.00411 1.79971 A44 2.08341 0.00037 0.00000 0.00336 0.00339 2.08680 A45 2.07675 -0.00102 0.00000 -0.00562 -0.00562 2.07113 A46 1.56629 0.00071 0.00000 0.00257 0.00252 1.56881 A47 1.79902 0.00178 0.00000 0.00359 0.00354 1.80256 A48 2.09644 0.00067 0.00000 0.00120 0.00116 2.09761 A49 1.96892 0.00041 0.00000 -0.00519 -0.00519 1.96373 A50 1.58176 -0.00105 0.00000 -0.00573 -0.00572 1.57604 A51 2.08743 -0.00049 0.00000 -0.00083 -0.00081 2.08662 A52 2.02442 0.00161 0.00000 0.00317 0.00314 2.02756 A53 2.14688 0.00228 0.00000 0.00595 0.00594 2.15282 A54 2.09481 -0.00099 0.00000 -0.00432 -0.00432 2.09049 A55 2.17763 -0.00077 0.00000 -0.00460 -0.00459 2.17305 A56 1.52020 0.00078 0.00000 0.00193 0.00192 1.52212 A57 1.42945 -0.00118 0.00000 -0.00482 -0.00478 1.42468 A58 0.84435 0.00183 0.00000 -0.00576 -0.00570 0.83865 A59 1.53083 0.00073 0.00000 0.01004 0.01007 1.54090 A60 1.82028 0.00008 0.00000 -0.00394 -0.00392 1.81636 A61 0.83382 0.00132 0.00000 -0.01043 -0.01035 0.82347 A62 1.66977 0.00115 0.00000 -0.00973 -0.00980 1.65997 A63 1.97108 0.00143 0.00000 0.00720 0.00719 1.97827 A64 1.79201 -0.00014 0.00000 -0.00426 -0.00424 1.78777 A65 1.86168 0.00250 0.00000 0.01974 0.01978 1.88146 A66 2.28819 -0.00046 0.00000 -0.00749 -0.00755 2.28063 A67 2.13315 -0.00205 0.00000 -0.01241 -0.01241 2.12073 A68 0.81492 0.00147 0.00000 -0.00344 -0.00343 0.81149 A69 0.91692 0.00180 0.00000 -0.00485 -0.00482 0.91210 A70 1.59966 -0.00089 0.00000 -0.00336 -0.00332 1.59634 A71 2.11061 -0.00001 0.00000 -0.00329 -0.00330 2.10731 A72 1.87461 0.00006 0.00000 -0.00546 -0.00543 1.86919 A73 0.81316 0.00269 0.00000 0.00056 0.00053 0.81369 A74 1.52808 0.00063 0.00000 0.01378 0.01382 1.54190 A75 2.28936 0.00124 0.00000 -0.00383 -0.00381 2.28555 A76 1.32054 -0.00111 0.00000 0.00103 0.00101 1.32155 A77 2.19266 0.00270 0.00000 0.01314 0.01313 2.20580 A78 1.57798 -0.00073 0.00000 -0.00299 -0.00293 1.57505 A79 1.88542 -0.00182 0.00000 -0.00980 -0.00983 1.87560 A80 2.09040 0.00113 0.00000 0.00278 0.00275 2.09315 A81 2.20955 0.00065 0.00000 0.00285 0.00285 2.21240 A82 0.91677 0.00180 0.00000 -0.00493 -0.00489 0.91188 A83 0.81536 0.00148 0.00000 -0.00366 -0.00364 0.81172 A84 1.60585 -0.00090 0.00000 -0.00372 -0.00369 1.60216 A85 2.10634 0.00005 0.00000 -0.00307 -0.00308 2.10326 A86 0.81212 0.00268 0.00000 0.00057 0.00055 0.81267 A87 1.57259 -0.00071 0.00000 -0.00242 -0.00237 1.57022 A88 2.19667 0.00268 0.00000 0.01238 0.01239 2.20906 A89 1.87467 0.00007 0.00000 -0.00526 -0.00524 1.86944 A90 2.28904 0.00126 0.00000 -0.00371 -0.00369 2.28535 A91 1.53917 0.00062 0.00000 0.01250 0.01255 1.55172 A92 1.31320 -0.00105 0.00000 0.00164 0.00162 1.31482 A93 1.88462 -0.00182 0.00000 -0.00957 -0.00960 1.87502 A94 2.20954 0.00055 0.00000 0.00281 0.00281 2.21236 A95 2.09012 0.00122 0.00000 0.00278 0.00276 2.09288 A96 1.53941 0.00072 0.00000 0.00964 0.00967 1.54908 A97 1.81439 0.00011 0.00000 -0.00398 -0.00397 1.81042 A98 0.83167 0.00130 0.00000 -0.01017 -0.01009 0.82157 A99 1.66855 0.00112 0.00000 -0.00943 -0.00949 1.65906 A100 1.97499 0.00143 0.00000 0.00735 0.00733 1.98232 A101 1.79274 -0.00012 0.00000 -0.00496 -0.00493 1.78780 A102 1.86201 0.00250 0.00000 0.01970 0.01975 1.88175 A103 2.28837 -0.00045 0.00000 -0.00771 -0.00777 2.28060 A104 2.13264 -0.00205 0.00000 -0.01214 -0.01216 2.12049 A105 0.91785 0.00200 0.00000 -0.00841 -0.00833 0.90951 A106 1.87737 0.00037 0.00000 -0.01344 -0.01346 1.86391 A107 1.88299 0.00035 0.00000 -0.01365 -0.01367 1.86932 A108 1.92296 -0.00133 0.00000 -0.02038 -0.02042 1.90253 D1 -2.93408 0.00081 0.00000 -0.00117 -0.00105 -2.93513 D2 2.39505 -0.00183 0.00000 0.00541 0.00547 2.40052 D3 -0.87227 0.00029 0.00000 0.00154 0.00158 -0.87068 D4 -1.82632 -0.00235 0.00000 0.00813 0.00811 -1.81821 D5 1.34299 0.00152 0.00000 0.00139 0.00141 1.34439 D6 0.38893 -0.00112 0.00000 0.00797 0.00793 0.39686 D7 0.61291 0.00133 0.00000 0.00115 0.00115 0.61406 D8 -0.34114 -0.00131 0.00000 0.00773 0.00767 -0.33347 D9 2.03717 -0.00033 0.00000 -0.00174 -0.00175 2.03542 D10 -0.00106 -0.00002 0.00000 -0.00015 -0.00015 -0.00121 D11 -2.04270 -0.00064 0.00000 -0.00889 -0.00894 -2.05164 D12 -2.83039 0.00011 0.00000 -0.01126 -0.01127 -2.84166 D13 2.96061 -0.00020 0.00000 -0.00622 -0.00622 2.95438 D14 -0.00052 0.00000 0.00000 -0.00016 -0.00016 -0.00069 D15 -2.03876 0.00031 0.00000 0.00143 0.00144 -2.03732 D16 2.20279 -0.00031 0.00000 -0.00732 -0.00736 2.19543 D17 1.41510 0.00044 0.00000 -0.00969 -0.00968 1.40542 D18 0.92291 0.00013 0.00000 -0.00465 -0.00464 0.91827 D19 -2.20513 0.00029 0.00000 0.00706 0.00709 -2.19804 D20 2.03982 0.00061 0.00000 0.00864 0.00869 2.04851 D21 -0.00182 -0.00002 0.00000 -0.00010 -0.00010 -0.00192 D22 -0.78951 0.00074 0.00000 -0.00247 -0.00243 -0.79194 D23 -1.28170 0.00043 0.00000 0.00257 0.00262 -1.27908 D24 -0.92907 -0.00013 0.00000 0.00502 0.00500 -0.92407 D25 -2.96730 0.00019 0.00000 0.00661 0.00660 -2.96070 D26 1.27424 -0.00044 0.00000 -0.00213 -0.00219 1.27205 D27 0.48655 0.00032 0.00000 -0.00450 -0.00452 0.48204 D28 -0.00564 0.00001 0.00000 0.00053 0.00053 -0.00511 D29 -1.41874 -0.00045 0.00000 0.00969 0.00969 -1.40905 D30 2.82621 -0.00013 0.00000 0.01128 0.01129 2.83750 D31 0.78457 -0.00076 0.00000 0.00254 0.00250 0.78707 D32 -0.00312 -0.00001 0.00000 0.00017 0.00017 -0.00295 D33 -0.49531 -0.00031 0.00000 0.00520 0.00522 -0.49009 D34 -1.23665 0.00036 0.00000 0.00960 0.00958 -1.22707 D35 1.49520 0.00052 0.00000 0.00373 0.00371 1.49891 D36 -2.94518 -0.00053 0.00000 0.01115 0.01110 -2.93408 D37 0.77251 -0.00025 0.00000 0.00298 0.00301 0.77552 D38 -2.77884 -0.00009 0.00000 -0.00289 -0.00286 -2.78170 D39 -0.93602 -0.00115 0.00000 0.00453 0.00452 -0.93150 D40 2.97910 -0.00010 0.00000 0.00075 0.00074 2.97984 D41 -0.57224 0.00006 0.00000 -0.00512 -0.00513 -0.57737 D42 1.27057 -0.00099 0.00000 0.00230 0.00226 1.27283 D43 -2.16654 0.00117 0.00000 0.02077 0.02072 -2.14582 D44 -0.02475 -0.00075 0.00000 0.01021 0.01015 -0.01460 D45 0.61240 0.00053 0.00000 0.00847 0.00847 0.62087 D46 2.75418 -0.00139 0.00000 -0.00209 -0.00209 2.75209 D47 -0.28556 -0.00131 0.00000 0.02557 0.02561 -0.25995 D48 0.79885 0.00078 0.00000 0.03084 0.03084 0.82969 D49 2.35657 0.00062 0.00000 0.02946 0.02951 2.38609 D50 -0.00744 0.00055 0.00000 0.03076 0.03077 0.02333 D51 1.69041 -0.00156 0.00000 -0.00544 -0.00546 1.68495 D52 2.77482 0.00052 0.00000 -0.00018 -0.00023 2.77459 D53 -1.95064 0.00036 0.00000 -0.00156 -0.00155 -1.95219 D54 1.96853 0.00029 0.00000 -0.00025 -0.00030 1.96823 D55 -2.63554 -0.00195 0.00000 -0.00429 -0.00431 -2.63986 D56 -1.55113 0.00014 0.00000 0.00097 0.00091 -1.55022 D57 0.00659 -0.00002 0.00000 -0.00041 -0.00041 0.00618 D58 -2.35742 -0.00010 0.00000 0.00090 0.00084 -2.35658 D59 0.91279 0.00044 0.00000 -0.00445 -0.00444 0.90834 D60 0.28147 -0.00033 0.00000 -0.01181 -0.01177 0.26970 D61 2.96425 0.00173 0.00000 -0.00266 -0.00264 2.96162 D62 2.33293 0.00096 0.00000 -0.01002 -0.00997 2.32297 D63 0.86151 -0.00028 0.00000 -0.00081 -0.00085 0.86067 D64 1.80968 0.00235 0.00000 -0.00722 -0.00720 1.80247 D65 2.92363 -0.00079 0.00000 0.00199 0.00189 2.92552 D66 -2.41139 0.00184 0.00000 -0.00442 -0.00447 -2.41586 D67 -1.35289 -0.00150 0.00000 -0.00056 -0.00058 -1.35347 D68 -0.40473 0.00114 0.00000 -0.00698 -0.00693 -0.41166 D69 -0.62051 -0.00132 0.00000 -0.00025 -0.00024 -0.62076 D70 0.32765 0.00132 0.00000 -0.00666 -0.00660 0.32105 D71 0.57476 -0.00002 0.00000 0.00533 0.00533 0.58009 D72 -2.97669 0.00009 0.00000 -0.00070 -0.00069 -2.97738 D73 -1.27572 0.00101 0.00000 -0.00137 -0.00132 -1.27704 D74 2.78088 0.00014 0.00000 0.00302 0.00299 2.78387 D75 -0.77056 0.00026 0.00000 -0.00301 -0.00303 -0.77360 D76 0.93040 0.00117 0.00000 -0.00368 -0.00366 0.92674 D77 -1.49293 -0.00047 0.00000 -0.00359 -0.00358 -1.49650 D78 1.23881 -0.00036 0.00000 -0.00962 -0.00960 1.22921 D79 2.93978 0.00056 0.00000 -0.01029 -0.01023 2.92955 D80 1.55278 -0.00013 0.00000 -0.00087 -0.00082 1.55196 D81 2.63564 0.00195 0.00000 0.00454 0.00456 2.64020 D82 0.00660 -0.00002 0.00000 -0.00041 -0.00041 0.00619 D83 2.37329 -0.00005 0.00000 -0.00196 -0.00191 2.37138 D84 -2.77222 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-0.00020 0.00000 0.00444 0.00444 -2.89186 D121 -2.02897 -0.00103 0.00000 0.00343 0.00345 -2.02551 D122 -1.71490 0.00006 0.00000 0.00343 0.00344 -1.71146 D123 2.02597 0.00103 0.00000 -0.00335 -0.00337 2.02260 D124 -0.87036 0.00083 0.00000 0.00125 0.00124 -0.86912 D125 -0.00303 -0.00001 0.00000 0.00025 0.00025 -0.00278 D126 0.31104 0.00109 0.00000 0.00024 0.00023 0.31127 D127 1.70838 -0.00004 0.00000 -0.00308 -0.00309 1.70529 D128 -1.18795 -0.00024 0.00000 0.00151 0.00151 -1.18644 D129 -0.32061 -0.00107 0.00000 0.00051 0.00052 -0.32009 D130 -0.00655 0.00002 0.00000 0.00050 0.00050 -0.00604 D131 -2.54654 0.00025 0.00000 0.00158 0.00159 -2.54496 D132 -1.45898 0.00016 0.00000 -0.00030 -0.00030 -1.45929 D133 -2.18122 -0.00119 0.00000 -0.00728 -0.00737 -2.18859 D134 2.13499 0.00085 0.00000 0.00344 0.00344 2.13842 D135 1.60767 -0.00062 0.00000 -0.00237 -0.00235 1.60531 D136 2.69523 -0.00071 0.00000 -0.00424 -0.00424 2.69098 D137 1.97299 -0.00206 0.00000 -0.01122 -0.01131 1.96168 D138 0.00601 -0.00002 0.00000 -0.00050 -0.00050 0.00551 D139 1.06304 -0.00141 0.00000 -0.00527 -0.00526 1.05778 D140 -0.60952 0.00091 0.00000 -0.00233 -0.00231 -0.61183 D141 2.95857 0.00018 0.00000 0.00215 0.00214 2.96071 D142 1.05138 0.00061 0.00000 0.00725 0.00721 1.05858 D143 2.77920 0.00076 0.00000 0.00201 0.00201 2.78121 D144 0.06411 0.00002 0.00000 0.00648 0.00646 0.07057 D145 -1.84308 0.00045 0.00000 0.01158 0.01153 -1.83155 D146 -1.60759 0.00063 0.00000 0.00218 0.00217 -1.60541 D147 -2.69626 0.00072 0.00000 0.00431 0.00432 -2.69194 D148 0.00601 -0.00002 0.00000 -0.00050 -0.00050 0.00550 D149 -1.95696 0.00204 0.00000 0.00982 0.00990 -1.94705 D150 2.54600 -0.00024 0.00000 -0.00150 -0.00151 2.54449 D151 1.45732 -0.00015 0.00000 0.00063 0.00064 1.45796 D152 -2.12360 -0.00089 0.00000 -0.00418 -0.00418 -2.12778 D153 2.19662 0.00116 0.00000 0.00614 0.00622 2.20285 D154 -2.38843 -0.00131 0.00000 -0.01078 -0.01077 -2.39920 D155 -1.39248 -0.00175 0.00000 -0.01948 -0.01951 -1.41199 D156 2.55768 -0.00001 0.00000 -0.00493 -0.00494 2.55274 D157 1.71167 -0.00034 0.00000 -0.00482 -0.00482 1.70685 D158 2.70763 -0.00078 0.00000 -0.01353 -0.01357 2.69406 D159 0.37460 0.00096 0.00000 0.00103 0.00100 0.37560 D160 3.13827 -0.00247 0.00000 -0.01345 -0.01343 3.12484 D161 -2.14896 -0.00291 0.00000 -0.02216 -0.02218 -2.17114 D162 1.80120 -0.00117 0.00000 -0.00760 -0.00761 1.79359 D163 1.89711 0.00041 0.00000 0.00484 0.00485 1.90196 D164 -0.77091 -0.00074 0.00000 0.01018 0.01006 -0.76085 D165 -0.26948 0.00148 0.00000 0.01449 0.01446 -0.25503 D166 1.54630 0.00041 0.00000 0.00923 0.00909 1.55539 D167 -2.02649 0.00044 0.00000 0.00112 0.00100 -2.02549 D168 -2.24501 -0.00129 0.00000 0.00309 0.00315 -2.24186 D169 -1.74359 0.00093 0.00000 0.00740 0.00754 -1.73605 D170 0.07220 -0.00014 0.00000 0.00214 0.00218 0.07438 D171 2.78260 -0.00011 0.00000 -0.00596 -0.00592 2.77668 D172 0.87649 -0.00171 0.00000 -0.00597 -0.00593 0.87055 D173 1.37791 0.00051 0.00000 -0.00166 -0.00154 1.37637 D174 -3.08949 -0.00056 0.00000 -0.00692 -0.00690 -3.09639 D175 -0.37909 -0.00053 0.00000 -0.01502 -0.01500 -0.39409 D176 -0.19959 -0.00019 0.00000 -0.00304 -0.00302 -0.20261 D177 -1.40160 0.00093 0.00000 0.00616 0.00607 -1.39553 D178 0.11055 -0.00111 0.00000 -0.01352 -0.01339 0.09716 D179 -1.09146 0.00001 0.00000 -0.00432 -0.00431 -1.09577 D180 1.08315 -0.00085 0.00000 -0.01121 -0.01113 1.07202 D181 -0.11886 0.00027 0.00000 -0.00201 -0.00205 -0.12091 D182 -2.04055 -0.00049 0.00000 -0.00316 -0.00308 -2.04362 D183 3.04063 0.00063 0.00000 0.00604 0.00601 3.04664 D184 -0.00354 0.00001 0.00000 0.00024 0.00024 -0.00330 D185 -0.91992 -0.00179 0.00000 0.00518 0.00514 -0.91478 D186 -0.48450 0.00046 0.00000 0.00742 0.00737 -0.47713 D187 -0.49751 0.00056 0.00000 0.00858 0.00853 -0.48898 D188 1.31513 0.00035 0.00000 0.01513 0.01513 1.33025 D189 -2.29790 0.00046 0.00000 0.00646 0.00644 -2.29146 D190 0.47276 -0.00045 0.00000 -0.00650 -0.00645 0.46632 D191 -0.44362 -0.00224 0.00000 -0.00155 -0.00155 -0.44516 D192 -0.00820 0.00001 0.00000 0.00069 0.00068 -0.00751 D193 -0.02121 0.00010 0.00000 0.00184 0.00184 -0.01937 D194 1.79143 -0.00010 0.00000 0.00839 0.00844 1.79987 D195 -1.82160 0.00001 0.00000 -0.00028 -0.00025 -1.82185 D196 0.47782 -0.00055 0.00000 -0.00692 -0.00688 0.47095 D197 -0.43856 -0.00234 0.00000 -0.00198 -0.00198 -0.44053 D198 -0.00314 -0.00009 0.00000 0.00026 0.00025 -0.00288 D199 -0.01615 0.00000 0.00000 0.00141 0.00141 -0.01474 D200 1.79649 -0.00020 0.00000 0.00797 0.00801 1.80450 D201 -1.81654 -0.00009 0.00000 -0.00071 -0.00068 -1.81722 D202 0.91330 0.00180 0.00000 -0.00466 -0.00462 0.90868 D203 -0.00308 0.00000 0.00000 0.00028 0.00028 -0.00280 D204 0.43234 0.00225 0.00000 0.00252 0.00251 0.43485 D205 0.41933 0.00235 0.00000 0.00368 0.00367 0.42300 D206 2.23197 0.00215 0.00000 0.01023 0.01026 2.24223 D207 -1.38106 0.00226 0.00000 0.00156 0.00158 -1.37948 D208 -1.31986 -0.00035 0.00000 -0.01507 -0.01507 -1.33493 D209 -2.23624 -0.00214 0.00000 -0.01013 -0.01017 -2.24641 D210 -1.80082 0.00011 0.00000 -0.00789 -0.00794 -1.80876 D211 -1.81383 0.00020 0.00000 -0.00674 -0.00678 -1.82061 D212 -0.00119 0.00000 0.00000 -0.00018 -0.00018 -0.00137 D213 2.66896 0.00011 0.00000 -0.00886 -0.00887 2.66009 D214 2.29062 -0.00046 0.00000 -0.00589 -0.00587 2.28475 D215 1.37424 -0.00226 0.00000 -0.00094 -0.00097 1.37327 D216 1.80966 -0.00001 0.00000 0.00129 0.00126 1.81092 D217 1.79665 0.00009 0.00000 0.00245 0.00242 1.79906 D218 -2.67390 -0.00012 0.00000 0.00900 0.00901 -2.66489 D219 -0.00375 -0.00001 0.00000 0.00033 0.00033 -0.00342 D220 0.24928 -0.00149 0.00000 -0.01281 -0.01278 0.23650 D221 1.73976 -0.00094 0.00000 -0.00661 -0.00674 1.73302 D222 -1.38223 -0.00053 0.00000 0.00245 0.00234 -1.37988 D223 0.76050 0.00073 0.00000 -0.00934 -0.00924 0.75126 D224 2.25097 0.00129 0.00000 -0.00314 -0.00320 2.24777 D225 -0.87101 0.00169 0.00000 0.00593 0.00589 -0.86513 D226 -1.56070 -0.00042 0.00000 -0.00802 -0.00790 -1.56860 D227 -0.07023 0.00014 0.00000 -0.00182 -0.00186 -0.07208 D228 3.09097 0.00054 0.00000 0.00725 0.00723 3.09820 D229 2.01434 -0.00039 0.00000 -0.00038 -0.00026 2.01408 D230 -2.77837 0.00017 0.00000 0.00583 0.00578 -2.77259 D231 0.38283 0.00058 0.00000 0.01489 0.01486 0.39769 D232 0.18826 0.00019 0.00000 0.00418 0.00414 0.19241 D233 1.40292 -0.00093 0.00000 -0.00594 -0.00586 1.39706 D234 -0.12812 0.00110 0.00000 0.01507 0.01494 -0.11318 D235 1.08653 -0.00001 0.00000 0.00494 0.00494 1.09147 D236 -1.09648 0.00084 0.00000 0.01199 0.01191 -1.08456 D237 0.11818 -0.00028 0.00000 0.00187 0.00191 0.12009 D238 2.02766 0.00049 0.00000 0.00394 0.00385 2.03151 D239 -3.04087 -0.00062 0.00000 -0.00618 -0.00615 -3.04702 Item Value Threshold Converged? Maximum Force 0.014916 0.000450 NO RMS Force 0.002407 0.000300 NO Maximum Displacement 0.068105 0.001800 NO RMS Displacement 0.010520 0.001200 NO Predicted change in Energy=-3.897569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949684 -0.771273 1.452747 2 1 0 -1.679734 -1.123842 2.191470 3 1 0 0.017035 -1.166926 1.771807 4 6 0 -0.960674 0.788764 1.443123 5 1 0 -0.000033 1.202267 1.757801 6 1 0 -1.696570 1.140148 2.176612 7 6 0 -1.370299 -1.370640 0.126653 8 1 0 -1.233688 -2.443291 0.021138 9 6 0 -2.314685 -0.715313 -0.652435 10 1 0 -2.869204 -1.260002 -1.411791 11 6 0 -2.322833 0.688327 -0.662023 12 1 0 -2.883511 1.216017 -1.428821 13 6 0 -1.387050 1.365164 0.108855 14 1 0 -1.263385 2.437850 -0.011236 15 6 0 1.462982 -1.137560 -0.215214 16 6 0 0.400910 -0.698205 -1.144376 17 6 0 0.397682 0.695317 -1.146972 18 6 0 1.456663 1.142251 -0.217795 19 8 0 2.002618 0.004455 0.388730 20 1 0 0.086912 -1.345665 -1.947209 21 1 0 0.083431 1.338292 -1.953318 22 8 0 1.849174 -2.239523 0.067780 23 8 0 1.836712 2.246858 0.063236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096809 0.000000 3 H 1.092193 1.748427 0.000000 4 C 1.560105 2.176036 2.211034 0.000000 5 H 2.211278 2.901766 2.369296 1.092171 0.000000 6 H 2.176086 2.264102 2.902223 1.096823 1.748571 7 C 1.514822 2.102411 2.161649 2.562013 3.340377 8 H 2.219416 2.578807 2.501651 3.541575 4.222321 9 C 2.509611 2.942423 3.393791 2.913238 3.852786 10 H 3.482670 3.796955 4.298178 3.998807 4.933682 11 C 2.913455 3.440924 3.852334 2.509423 3.393387 12 H 3.999055 4.475548 4.933113 3.482515 4.297579 13 C 2.561581 3.258543 3.338914 1.514696 2.160873 14 H 3.541204 4.208434 4.220560 2.219522 2.500442 15 C 2.955878 3.958406 2.457616 3.512109 3.392343 16 C 2.928223 3.954505 2.978453 3.280265 3.492159 17 C 3.274877 4.332458 3.483118 2.926167 2.975379 18 C 3.498970 4.558149 3.370956 2.954170 2.455310 19 O 3.232642 4.252369 2.688415 3.241602 2.705498 20 H 3.600577 4.505430 3.723964 4.140963 4.497400 21 H 4.137496 5.133237 4.489664 3.595545 3.714549 22 O 3.450724 4.267082 2.722298 4.354002 4.256953 23 O 4.336341 5.315674 4.228990 3.443180 2.708570 6 7 8 9 10 6 H 0.000000 7 C 3.257736 0.000000 8 H 4.207299 1.086451 0.000000 9 C 3.439231 1.388630 2.146662 0.000000 10 H 4.473525 2.150759 2.475554 1.086646 0.000000 11 C 2.941801 2.401807 3.385259 1.403697 2.157929 12 H 3.796542 3.376404 4.267883 2.157863 2.476119 13 C 2.102868 2.735913 3.812551 2.401761 3.376484 14 H 2.580380 3.812485 4.881339 3.385086 4.267824 15 C 4.570728 2.863333 3.005465 3.826254 4.496067 16 C 4.336810 2.281417 2.660010 2.759847 3.328780 17 C 3.953477 3.002675 3.725145 3.096995 3.816537 18 C 3.959302 3.798023 4.489007 4.226408 5.090145 19 O 4.262665 3.651868 4.074342 4.499022 5.345595 20 H 5.134781 2.534756 2.612116 2.800258 3.005434 21 H 4.501554 3.711862 4.464711 3.414755 3.970193 22 O 5.333071 3.335181 3.089941 4.492176 5.041001 23 O 4.263243 4.834793 5.605945 5.149828 6.051398 11 12 13 14 15 11 C 0.000000 12 H 1.086644 0.000000 13 C 1.388543 2.150834 0.000000 14 H 2.146342 2.475325 1.086448 0.000000 15 C 4.226807 5.089613 3.806748 4.500915 0.000000 16 C 3.094174 3.812161 3.004144 3.726758 1.477961 17 C 2.763409 3.334186 2.282776 2.661853 2.315701 18 C 3.832490 4.506565 2.871079 3.019917 2.279821 19 O 4.503476 5.352161 3.663292 4.092451 1.400055 20 H 3.405246 3.956558 3.707905 4.459404 2.221864 21 H 2.807134 3.015425 2.532903 2.606650 3.324757 22 O 5.148841 6.048047 4.844441 5.618904 1.201480 23 O 4.500759 5.056616 3.342470 3.106867 3.416356 16 17 18 19 20 16 C 0.000000 17 C 1.393528 0.000000 18 C 2.315263 1.478025 0.000000 19 O 2.325858 2.326261 1.400186 0.000000 20 H 1.078119 2.214174 3.325179 3.308983 0.000000 21 H 2.214159 1.078130 2.221765 3.308715 2.683967 22 O 2.437715 3.492240 3.416433 2.272002 2.822186 23 O 3.491883 2.437763 1.201487 2.271968 4.473244 21 22 23 21 H 0.000000 22 O 4.472522 0.000000 23 O 2.822406 4.486400 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963538 -0.771734 1.448528 2 1 0 -1.697664 -1.124476 2.183118 3 1 0 0.001394 -1.167497 1.772816 4 6 0 -0.974434 0.788306 1.439250 5 1 0 -0.015534 1.201700 1.759334 6 1 0 -1.714359 1.139519 2.168758 7 6 0 -1.376843 -1.370744 0.119976 8 1 0 -1.239679 -2.443370 0.014937 9 6 0 -2.316897 -0.715188 -0.664141 10 1 0 -2.867231 -1.259663 -1.426688 11 6 0 -2.324956 0.688455 -0.673408 12 1 0 -2.881378 1.216360 -1.443152 13 6 0 -1.393424 1.365066 0.102800 14 1 0 -1.269070 2.437779 -0.016326 15 6 0 1.458288 -1.137652 -0.206186 16 6 0 0.401372 -0.698026 -1.141081 17 6 0 0.398195 0.695497 -1.143331 18 6 0 1.452043 1.142160 -0.208207 19 8 0 1.994612 0.004190 0.401026 20 1 0 0.091793 -1.345268 -1.945804 21 1 0 0.088416 1.338691 -1.951232 22 8 0 1.842884 -2.239700 0.078648 23 8 0 1.830563 2.246682 0.075206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1945120 0.8822070 0.6753330 Standard basis: 6-31G(d) (6D, 7F) There are 215 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. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.6021212123 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=274986457. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678785988 A.U. after 13 cycles Convg = 0.4986D-08 -V/T = 2.0091 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.08D+02 1.05D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.74D+01 8.94D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.52D-01 1.63D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.72D-03 1.85D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.29D-05 4.85D-04. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-08 1.01D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.64D-12 3.96D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.46D-15 9.35D-09. Inverted reduced A of dimension 418 with in-core refinement. Isotropic polarizability for W= 0.000000 110.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002235711 0.001366587 -0.000584132 2 1 0.000444694 -0.000859829 0.000898681 3 1 -0.000363081 -0.000555175 0.000798030 4 6 -0.002206598 -0.001383234 -0.000554967 5 1 -0.000364932 0.000529688 0.000827268 6 1 0.000425695 0.000883204 0.000878667 7 6 0.001091491 0.000271937 0.000875297 8 1 -0.000218783 -0.000726601 0.000145094 9 6 -0.001785864 0.000858129 0.000078923 10 1 -0.000340460 -0.000398129 -0.000527907 11 6 -0.001772885 -0.000861637 0.000122358 12 1 -0.000339703 0.000389887 -0.000536764 13 6 0.001116560 -0.000240442 0.000874786 14 1 -0.000210915 0.000732420 0.000167875 15 6 0.000931342 0.001652746 -0.001857701 16 6 0.000400079 -0.002144905 0.001285266 17 6 0.000357943 0.002122420 0.001142947 18 6 0.000923190 -0.001656654 -0.001874020 19 8 0.001665455 0.000026548 0.000450106 20 1 0.000724646 -0.000583365 -0.001379528 21 1 0.000695728 0.000560228 -0.001377415 22 8 0.000534788 -0.001102511 0.000084836 23 8 0.000527323 0.001118687 0.000062300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002235711 RMS 0.001022870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001340090 RMS 0.000214371 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.00882 0.00042 0.00090 0.00146 0.00234 Eigenvalues --- 0.00335 0.00351 0.00404 0.00582 0.00600 Eigenvalues --- 0.00683 0.00798 0.00813 0.00940 0.01021 Eigenvalues --- 0.01074 0.01179 0.01273 0.01311 0.01348 Eigenvalues --- 0.01422 0.01507 0.01661 0.01737 0.01817 Eigenvalues --- 0.02000 0.02431 0.02439 0.02528 0.02816 Eigenvalues --- 0.03059 0.03704 0.03744 0.04210 0.05015 Eigenvalues --- 0.05803 0.06052 0.06571 0.07813 0.09768 Eigenvalues --- 0.09796 0.10076 0.10677 0.15191 0.16270 Eigenvalues --- 0.17612 0.20317 0.20666 0.23314 0.25429 Eigenvalues --- 0.25872 0.26616 0.26700 0.27882 0.28255 Eigenvalues --- 0.30912 0.32948 0.33310 0.35993 0.36037 Eigenvalues --- 0.41421 0.72173 0.72906 Eigenvectors required to have negative eigenvalues: R33 R21 R36 R23 R6 1 0.31509 0.31442 0.22917 0.22818 0.17956 R13 R22 R35 R34 R20 1 0.17928 0.17355 0.17145 0.15780 0.15561 RFO step: Lambda0=1.487866631D-06 Lambda=-8.28389419D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.838 Iteration 1 RMS(Cart)= 0.00942314 RMS(Int)= 0.00009495 Iteration 2 RMS(Cart)= 0.00005941 RMS(Int)= 0.00006969 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07267 0.00059 0.00000 0.00169 0.00169 2.07436 R2 2.06395 0.00066 0.00000 0.00204 0.00195 2.06590 R3 2.94817 0.00026 0.00000 -0.00238 -0.00253 2.94564 R4 2.86260 0.00001 0.00000 -0.00029 -0.00037 2.86223 R5 5.58580 0.00058 0.00000 0.08228 0.08223 5.66803 R6 5.53354 0.00013 0.00000 0.01467 0.01462 5.54815 R7 4.64422 0.00033 0.00000 0.07710 0.07720 4.72142 R8 5.08037 0.00055 0.00000 0.10527 0.10543 5.18580 R9 5.14440 0.00053 0.00000 0.09789 0.09790 5.24230 R10 2.06390 0.00066 0.00000 0.00206 0.00199 2.06589 R11 2.07270 0.00059 0.00000 0.00170 0.00170 2.07439 R12 2.86236 0.00001 0.00000 -0.00029 -0.00034 2.86202 R13 5.52965 0.00013 0.00000 0.01679 0.01675 5.54640 R14 5.58257 0.00058 0.00000 0.08325 0.08320 5.66577 R15 4.63986 0.00034 0.00000 0.07964 0.07972 4.71959 R16 5.11265 0.00055 0.00000 0.09892 0.09912 5.21177 R17 5.11845 0.00054 0.00000 0.10433 0.10432 5.22277 R18 2.05309 0.00048 0.00000 0.00159 0.00155 2.05465 R19 2.62413 0.00108 0.00000 0.00406 0.00401 2.62814 R20 5.41092 0.00030 0.00000 0.06550 0.06546 5.47637 R21 4.31125 -0.00006 0.00000 0.01211 0.01213 4.32338 R22 4.78999 0.00033 0.00000 0.02535 0.02541 4.81541 R23 5.02669 0.00021 0.00000 0.01876 0.01876 5.04545 R24 2.05346 0.00074 0.00000 0.00166 0.00166 2.05512 R25 2.65260 0.00033 0.00000 -0.00020 -0.00021 2.65239 R26 5.21535 0.00060 0.00000 0.02562 0.02563 5.24099 R27 5.29172 0.00067 0.00000 0.03844 0.03847 5.33019 R28 2.05346 0.00074 0.00000 0.00167 0.00167 2.05513 R29 2.62397 0.00108 0.00000 0.00404 0.00401 2.62798 R30 5.22209 0.00060 0.00000 0.02428 0.02429 5.24638 R31 5.30472 0.00067 0.00000 0.03472 0.03478 5.33949 R32 2.05309 0.00048 0.00000 0.00159 0.00158 2.05467 R33 4.31382 -0.00006 0.00000 0.01285 0.01285 4.32667 R34 5.42555 0.00029 0.00000 0.06160 0.06157 5.48713 R35 4.78649 0.00034 0.00000 0.02691 0.02697 4.81346 R36 5.03017 0.00021 0.00000 0.01939 0.01936 5.04953 R37 2.79294 -0.00004 0.00000 0.00155 0.00173 2.79467 R38 2.64572 0.00032 0.00000 0.00012 -0.00011 2.64561 R39 2.27047 0.00091 0.00000 0.00108 0.00097 2.27143 R40 2.63339 0.00134 0.00000 0.00618 0.00625 2.63963 R41 2.03735 0.00067 0.00000 0.00302 0.00299 2.04034 R42 2.79306 -0.00004 0.00000 0.00144 0.00160 2.79466 R43 2.03737 0.00068 0.00000 0.00299 0.00296 2.04033 R44 2.64597 0.00032 0.00000 0.00016 -0.00007 2.64589 R45 2.27048 0.00092 0.00000 0.00109 0.00098 2.27146 A1 1.85037 -0.00002 0.00000 -0.00740 -0.00735 1.84302 A2 1.89748 -0.00001 0.00000 0.00643 0.00633 1.90381 A3 1.85209 0.00004 0.00000 0.00398 0.00403 1.85612 A4 2.65411 0.00000 0.00000 -0.00549 -0.00541 2.64870 A5 2.71988 -0.00003 0.00000 0.00148 0.00141 2.72129 A6 1.95010 0.00000 0.00000 -0.00021 -0.00021 1.94989 A7 1.93710 -0.00015 0.00000 -0.00288 -0.00290 1.93420 A8 1.43022 -0.00006 0.00000 -0.00429 -0.00434 1.42589 A9 1.96958 0.00013 0.00000 0.00009 0.00009 1.96967 A10 1.69731 -0.00001 0.00000 -0.00278 -0.00277 1.69454 A11 1.54362 0.00010 0.00000 0.00088 0.00089 1.54451 A12 1.92367 -0.00003 0.00000 0.00508 0.00490 1.92857 A13 2.15984 0.00005 0.00000 0.00038 0.00031 2.16015 A14 0.86660 0.00009 0.00000 -0.01823 -0.01796 0.84865 A15 1.95047 0.00000 0.00000 -0.00028 -0.00029 1.95018 A16 1.89753 0.00000 0.00000 0.00640 0.00632 1.90385 A17 1.96919 0.00013 0.00000 0.00013 0.00014 1.96933 A18 1.54105 0.00010 0.00000 0.00083 0.00086 1.54191 A19 1.68842 -0.00001 0.00000 -0.00114 -0.00113 1.68729 A20 1.85060 -0.00002 0.00000 -0.00742 -0.00737 1.84323 A21 1.93619 -0.00015 0.00000 -0.00257 -0.00260 1.93360 A22 1.42914 -0.00006 0.00000 -0.00346 -0.00351 1.42563 A23 1.85283 0.00004 0.00000 0.00373 0.00376 1.85659 A24 2.72290 -0.00003 0.00000 0.00100 0.00091 2.72381 A25 2.66087 0.00000 0.00000 -0.00647 -0.00640 2.65447 A26 1.91522 -0.00003 0.00000 0.00657 0.00638 1.92160 A27 2.16786 0.00004 0.00000 -0.00237 -0.00240 2.16545 A28 0.86610 0.00009 0.00000 -0.01822 -0.01796 0.84815 A29 2.02723 0.00011 0.00000 -0.00072 -0.00079 2.02644 A30 2.08663 -0.00009 0.00000 -0.00247 -0.00246 2.08417 A31 2.15641 0.00021 0.00000 0.00028 0.00025 2.15666 A32 2.09088 -0.00007 0.00000 -0.00181 -0.00183 2.08905 A33 1.51512 0.00009 0.00000 0.00457 0.00463 1.51975 A34 1.42829 -0.00008 0.00000 0.00478 0.00482 1.43312 A35 2.17432 -0.00004 0.00000 -0.00206 -0.00208 2.17224 A36 0.84016 0.00007 0.00000 -0.01015 -0.01014 0.83002 A37 2.09735 0.00003 0.00000 0.00005 0.00006 2.09741 A38 2.07109 -0.00008 0.00000 -0.00125 -0.00127 2.06982 A39 2.08691 0.00005 0.00000 0.00103 0.00105 2.08795 A40 1.96131 0.00002 0.00000 0.00164 0.00163 1.96295 A41 1.57250 -0.00006 0.00000 0.00340 0.00340 1.57591 A42 1.56909 0.00010 0.00000 0.00077 0.00077 1.56986 A43 1.79971 0.00016 0.00000 -0.00131 -0.00133 1.79838 A44 2.08680 0.00005 0.00000 0.00105 0.00106 2.08786 A45 2.07113 -0.00009 0.00000 -0.00123 -0.00125 2.06988 A46 1.56881 0.00010 0.00000 0.00048 0.00049 1.56930 A47 1.80256 0.00016 0.00000 -0.00243 -0.00243 1.80014 A48 2.09761 0.00003 0.00000 -0.00003 -0.00001 2.09760 A49 1.96373 0.00002 0.00000 0.00105 0.00104 1.96477 A50 1.57604 -0.00007 0.00000 0.00250 0.00250 1.57854 A51 2.08662 -0.00008 0.00000 -0.00248 -0.00248 2.08414 A52 2.02756 0.00011 0.00000 -0.00083 -0.00088 2.02668 A53 2.15282 0.00021 0.00000 0.00116 0.00114 2.15396 A54 2.09049 -0.00007 0.00000 -0.00157 -0.00159 2.08890 A55 2.17305 -0.00004 0.00000 -0.00200 -0.00203 2.17102 A56 1.52212 0.00008 0.00000 0.00273 0.00279 1.52491 A57 1.42468 -0.00008 0.00000 0.00598 0.00600 1.43068 A58 0.83865 0.00008 0.00000 -0.00977 -0.00976 0.82888 A59 1.54090 0.00009 0.00000 0.01450 0.01449 1.55539 A60 1.81636 0.00001 0.00000 0.00978 0.00974 1.82611 A61 0.82347 0.00001 0.00000 -0.01263 -0.01247 0.81099 A62 1.65997 -0.00005 0.00000 -0.02718 -0.02707 1.63290 A63 1.97827 0.00011 0.00000 0.00736 0.00741 1.98567 A64 1.78777 -0.00001 0.00000 0.00760 0.00759 1.79536 A65 1.88146 0.00025 0.00000 0.00332 0.00345 1.88491 A66 2.28063 -0.00009 0.00000 -0.00292 -0.00289 2.27774 A67 2.12073 -0.00015 0.00000 -0.00032 -0.00048 2.12025 A68 0.81149 0.00008 0.00000 -0.00262 -0.00264 0.80884 A69 0.91210 0.00011 0.00000 -0.00360 -0.00360 0.90850 A70 1.59634 -0.00010 0.00000 -0.00007 -0.00007 1.59626 A71 2.10731 0.00005 0.00000 0.00535 0.00539 2.11270 A72 1.86919 -0.00004 0.00000 -0.00184 -0.00185 1.86733 A73 0.81369 0.00020 0.00000 -0.00318 -0.00319 0.81050 A74 1.54190 0.00018 0.00000 0.02163 0.02171 1.56361 A75 2.28555 0.00004 0.00000 -0.00340 -0.00342 2.28213 A76 1.32155 -0.00001 0.00000 0.00760 0.00767 1.32922 A77 2.20580 0.00033 0.00000 0.02267 0.02271 2.22851 A78 1.57505 -0.00010 0.00000 -0.00128 -0.00128 1.57377 A79 1.87560 -0.00019 0.00000 -0.00218 -0.00231 1.87329 A80 2.09315 0.00006 0.00000 -0.00755 -0.00783 2.08531 A81 2.21240 0.00005 0.00000 -0.00395 -0.00401 2.20839 A82 0.91188 0.00011 0.00000 -0.00372 -0.00371 0.90817 A83 0.81172 0.00008 0.00000 -0.00291 -0.00291 0.80880 A84 1.60216 -0.00010 0.00000 -0.00164 -0.00167 1.60050 A85 2.10326 0.00005 0.00000 0.00599 0.00603 2.10929 A86 0.81267 0.00020 0.00000 -0.00304 -0.00304 0.80963 A87 1.57022 -0.00009 0.00000 0.00004 0.00003 1.57025 A88 2.20906 0.00033 0.00000 0.02130 0.02134 2.23040 A89 1.86944 -0.00004 0.00000 -0.00193 -0.00195 1.86748 A90 2.28535 0.00005 0.00000 -0.00351 -0.00353 2.28181 A91 1.55172 0.00017 0.00000 0.01857 0.01865 1.57037 A92 1.31482 0.00000 0.00000 0.00920 0.00926 1.32409 A93 1.87502 -0.00019 0.00000 -0.00196 -0.00206 1.87296 A94 2.21236 0.00004 0.00000 -0.00380 -0.00384 2.20852 A95 2.09288 0.00007 0.00000 -0.00734 -0.00762 2.08526 A96 1.54908 0.00009 0.00000 0.01269 0.01267 1.56175 A97 1.81042 0.00001 0.00000 0.01064 0.01062 1.82104 A98 0.82157 0.00002 0.00000 -0.01213 -0.01198 0.80959 A99 1.65906 -0.00005 0.00000 -0.02651 -0.02640 1.63266 A100 1.98232 0.00011 0.00000 0.00667 0.00672 1.98904 A101 1.78780 -0.00001 0.00000 0.00691 0.00693 1.79474 A102 1.88175 0.00025 0.00000 0.00323 0.00336 1.88511 A103 2.28060 -0.00010 0.00000 -0.00283 -0.00279 2.27781 A104 2.12049 -0.00015 0.00000 -0.00032 -0.00050 2.11999 A105 0.90951 0.00006 0.00000 -0.01997 -0.01962 0.88989 A106 1.86391 -0.00005 0.00000 -0.01876 -0.01858 1.84533 A107 1.86932 -0.00005 0.00000 -0.01975 -0.01958 1.84974 A108 1.90253 -0.00013 0.00000 -0.00273 -0.00277 1.89977 D1 -2.93513 0.00003 0.00000 -0.01083 -0.01066 -2.94579 D2 2.40052 -0.00006 0.00000 0.00828 0.00823 2.40875 D3 -0.87068 0.00001 0.00000 -0.00769 -0.00761 -0.87829 D4 -1.81821 -0.00008 0.00000 0.01141 0.01128 -1.80694 D5 1.34439 0.00007 0.00000 -0.01000 -0.00992 1.33447 D6 0.39686 -0.00002 0.00000 0.00911 0.00896 0.40582 D7 0.61406 0.00009 0.00000 -0.00846 -0.00839 0.60567 D8 -0.33347 0.00000 0.00000 0.01064 0.01050 -0.32297 D9 2.03542 -0.00003 0.00000 -0.00541 -0.00543 2.03000 D10 -0.00121 0.00000 0.00000 -0.00013 -0.00014 -0.00135 D11 -2.05164 -0.00012 0.00000 -0.00900 -0.00904 -2.06069 D12 -2.84166 -0.00005 0.00000 -0.00878 -0.00884 -2.85050 D13 2.95438 -0.00004 0.00000 -0.00452 -0.00452 2.94986 D14 -0.00069 0.00000 0.00000 -0.00021 -0.00021 -0.00090 D15 -2.03732 0.00003 0.00000 0.00508 0.00508 -2.03224 D16 2.19543 -0.00010 0.00000 -0.00380 -0.00383 2.19161 D17 1.40542 -0.00002 0.00000 -0.00358 -0.00362 1.40179 D18 0.91827 -0.00001 0.00000 0.00068 0.00069 0.91897 D19 -2.19804 0.00009 0.00000 0.00376 0.00379 -2.19425 D20 2.04851 0.00012 0.00000 0.00905 0.00908 2.05759 D21 -0.00192 0.00000 0.00000 0.00018 0.00017 -0.00175 D22 -0.79194 0.00007 0.00000 0.00039 0.00037 -0.79156 D23 -1.27908 0.00008 0.00000 0.00465 0.00469 -1.27439 D24 -0.92407 0.00001 0.00000 0.00048 0.00045 -0.92362 D25 -2.96070 0.00004 0.00000 0.00576 0.00574 -2.95496 D26 1.27205 -0.00008 0.00000 -0.00311 -0.00316 1.26889 D27 0.48204 -0.00001 0.00000 -0.00290 -0.00296 0.47907 D28 -0.00511 0.00000 0.00000 0.00136 0.00136 -0.00375 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3.09820 0.00008 0.00000 -0.00436 -0.00437 3.09383 D229 2.01408 0.00008 0.00000 0.02019 0.02013 2.03421 D230 -2.77259 0.00013 0.00000 0.02550 0.02537 -2.74722 D231 0.39769 0.00023 0.00000 0.02255 0.02241 0.42010 D232 0.19241 0.00000 0.00000 -0.00508 -0.00499 0.18742 D233 1.39706 -0.00011 0.00000 -0.01566 -0.01563 1.38143 D234 -0.11318 0.00010 0.00000 -0.00130 -0.00127 -0.11445 D235 1.09147 -0.00001 0.00000 -0.01188 -0.01191 1.07956 D236 -1.08456 0.00014 0.00000 0.01287 0.01294 -1.07163 D237 0.12009 0.00003 0.00000 0.00229 0.00229 0.12238 D238 2.03151 0.00006 0.00000 0.01544 0.01552 2.04703 D239 -3.04702 -0.00005 0.00000 0.00486 0.00487 -3.04215 Item Value Threshold Converged? Maximum Force 0.001340 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.066830 0.001800 NO RMS Displacement 0.009425 0.001200 NO Predicted change in Energy=-4.496666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968146 -0.771389 1.458388 2 1 0 -1.696017 -1.130646 2.197370 3 1 0 -0.001731 -1.167819 1.780928 4 6 0 -0.978279 0.787316 1.449275 5 1 0 -0.017528 1.200308 1.767911 6 1 0 -1.711810 1.145728 2.183077 7 6 0 -1.379164 -1.370106 0.129218 8 1 0 -1.247725 -2.444588 0.027367 9 6 0 -2.324847 -0.714612 -0.651939 10 1 0 -2.878655 -1.260178 -1.412441 11 6 0 -2.332383 0.688923 -0.660963 12 1 0 -2.891832 1.218597 -1.428542 13 6 0 -1.394641 1.364555 0.112414 14 1 0 -1.274846 2.439010 -0.003258 15 6 0 1.487503 -1.135494 -0.224935 16 6 0 0.406117 -0.700450 -1.135107 17 6 0 0.402381 0.696373 -1.139143 18 6 0 1.480177 1.141977 -0.229830 19 8 0 2.037983 0.006214 0.369592 20 1 0 0.101129 -1.346320 -1.944788 21 1 0 0.095648 1.336019 -1.953093 22 8 0 1.882013 -2.237586 0.048080 23 8 0 1.867420 2.247642 0.039182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097705 0.000000 3 H 1.093227 1.745111 0.000000 4 C 1.558765 2.180223 2.210474 0.000000 5 H 2.210672 2.904326 2.368216 1.093222 0.000000 6 H 2.180263 2.276473 2.904926 1.097721 1.745260 7 C 1.514625 2.105941 2.160182 2.560806 3.338622 8 H 2.219364 2.576106 2.501522 3.541133 4.222339 9 C 2.509451 2.947384 3.394275 2.912754 3.853091 10 H 3.482904 3.800808 4.299165 3.999135 4.935046 11 C 2.912955 3.447588 3.852565 2.509260 3.394038 12 H 3.999372 4.482873 4.934406 3.482746 4.298752 13 C 2.560430 3.265562 3.337223 1.514517 2.159650 14 H 3.540783 4.214569 4.220588 2.219437 2.500454 15 C 2.999393 4.000298 2.498469 3.546866 3.419434 16 C 2.935957 3.963513 2.981280 3.287709 3.495693 17 C 3.283267 4.344375 3.487884 2.935030 2.980141 18 C 3.536289 4.598296 3.402111 2.998197 2.497498 19 O 3.290434 4.309987 2.744205 3.297526 2.757950 20 H 3.613240 4.520368 3.731408 4.151770 4.503724 21 H 4.148618 5.149840 4.496844 3.609779 3.725198 22 O 3.501729 4.318225 2.774104 4.392568 4.287796 23 O 4.378257 5.363646 4.265300 3.495557 2.763773 6 7 8 9 10 6 H 0.000000 7 C 3.264722 0.000000 8 H 4.213410 1.087272 0.000000 9 C 3.445866 1.390754 2.148130 0.000000 10 H 4.480809 2.153432 2.477056 1.087524 0.000000 11 C 2.946582 2.402627 3.386616 1.403584 2.159195 12 H 3.800204 3.378782 4.271028 2.159139 2.478862 13 C 2.106211 2.734756 3.812923 2.402593 3.378861 14 H 2.577513 3.812847 4.883769 3.386536 4.271065 15 C 4.608481 2.897972 3.042837 3.859208 4.526483 16 C 4.347910 2.287833 2.669935 2.773412 3.343641 17 C 3.963441 3.008817 3.734867 3.109022 3.829880 18 C 4.001364 3.822998 4.513430 4.254798 5.115499 19 O 4.318353 3.691738 4.113323 4.538436 5.380773 20 H 5.151341 2.548203 2.629639 2.820616 3.028189 21 H 4.517855 3.719436 4.474356 3.428831 3.984849 22 O 5.377786 3.375556 3.136645 4.528482 5.074683 23 O 4.315251 4.861740 5.632166 5.179547 6.077602 11 12 13 14 15 11 C 0.000000 12 H 1.087527 0.000000 13 C 1.390665 2.153469 0.000000 14 H 2.147968 2.476992 1.087284 0.000000 15 C 4.255601 5.115564 3.830248 4.522919 0.000000 16 C 3.107177 3.826920 3.010528 3.736701 1.478875 17 C 2.776264 3.347881 2.289574 2.672098 2.317112 18 C 3.863515 4.534010 2.903662 3.053487 2.277489 19 O 4.541831 5.385744 3.700559 4.127027 1.399996 20 H 3.422338 3.975315 3.717291 4.471194 2.219093 21 H 2.825538 3.035454 2.547174 2.626157 3.321471 22 O 5.179607 6.075789 4.869910 5.642602 1.201991 23 O 4.534110 5.085630 3.380274 3.148374 3.414631 16 17 18 19 20 16 C 0.000000 17 C 1.396835 0.000000 18 C 2.316823 1.478871 0.000000 19 O 2.329481 2.329763 1.400147 0.000000 20 H 1.079699 2.216396 3.321818 3.307130 0.000000 21 H 2.216462 1.079698 2.219056 3.306949 2.682358 22 O 2.437414 3.493842 3.414697 2.272078 2.817344 23 O 3.493653 2.437463 1.202007 2.272061 4.469059 21 22 23 21 H 0.000000 22 O 4.468384 0.000000 23 O 2.817693 4.485261 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003519 -0.773181 1.447213 2 1 0 -1.742928 -1.132955 2.174395 3 1 0 -0.042449 -1.170701 1.784064 4 6 0 -1.012494 0.785542 1.440088 5 1 0 -0.056499 1.197452 1.774061 6 1 0 -1.757014 1.143446 2.162989 7 6 0 -1.394392 -1.369807 0.111045 8 1 0 -1.262100 -2.444236 0.009755 9 6 0 -2.327495 -0.712611 -0.683693 10 1 0 -2.869871 -1.256765 -1.453389 11 6 0 -2.333975 0.690940 -0.690903 12 1 0 -2.881182 1.222037 -1.466283 13 6 0 -1.407825 1.364884 0.097763 14 1 0 -1.285561 2.439416 -0.014571 15 6 0 1.477545 -1.136642 -0.198562 16 6 0 0.410600 -0.699628 -1.124693 17 6 0 0.407837 0.697202 -1.126867 18 6 0 1.471781 1.140839 -0.200439 19 8 0 2.019541 0.003884 0.405947 20 1 0 0.117707 -1.344187 -1.939866 21 1 0 0.114104 1.338164 -1.944567 22 8 0 1.867082 -2.239371 0.078985 23 8 0 1.855553 2.245875 0.076030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1954814 0.8666794 0.6660969 Standard basis: 6-31G(d) (6D, 7F) There are 215 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. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.7822783097 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=274986457. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679242353 A.U. after 12 cycles Convg = 0.4577D-08 -V/T = 2.0091 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.12D+02 1.06D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.15D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.60D-01 1.66D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.95D-03 1.90D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.40D-05 4.88D-04. 67 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.25D-08 1.13D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.44D-12 4.13D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.19D-15 1.03D-08. Inverted reduced A of dimension 419 with in-core refinement. Isotropic polarizability for W= 0.000000 111.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659634 0.000292347 -0.000117556 2 1 0.000176792 -0.000222687 0.000211249 3 1 -0.000236402 -0.000095495 0.000324739 4 6 -0.000645435 -0.000292218 -0.000113863 5 1 -0.000238206 0.000072930 0.000341913 6 1 0.000172508 0.000232392 0.000203940 7 6 0.000152848 0.000031468 0.000162678 8 1 -0.000079783 -0.000141475 0.000033234 9 6 -0.000379973 0.000166260 -0.000003111 10 1 -0.000058550 -0.000070034 -0.000082791 11 6 -0.000368364 -0.000157869 0.000011561 12 1 -0.000056693 0.000070655 -0.000084079 13 6 0.000161196 -0.000025583 0.000164544 14 1 -0.000073553 0.000132731 0.000046234 15 6 0.000294887 0.000287450 -0.000462143 16 6 0.000136744 -0.000393779 0.000374159 17 6 0.000117746 0.000391851 0.000306530 18 6 0.000299085 -0.000277382 -0.000473724 19 8 0.000522985 0.000013391 -0.000093842 20 1 0.000199426 -0.000091300 -0.000309011 21 1 0.000180186 0.000075865 -0.000309490 22 8 0.000193793 -0.000327386 -0.000055336 23 8 0.000188398 0.000327869 -0.000075836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659634 RMS 0.000251827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000261720 RMS 0.000050156 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.00904 0.00034 0.00078 0.00132 0.00207 Eigenvalues --- 0.00320 0.00334 0.00386 0.00578 0.00599 Eigenvalues --- 0.00685 0.00803 0.00813 0.00943 0.01023 Eigenvalues --- 0.01074 0.01176 0.01296 0.01306 0.01353 Eigenvalues --- 0.01435 0.01499 0.01653 0.01724 0.01818 Eigenvalues --- 0.01987 0.02439 0.02447 0.02515 0.02803 Eigenvalues --- 0.03060 0.03698 0.03758 0.04208 0.05023 Eigenvalues --- 0.05826 0.06079 0.06605 0.07840 0.09750 Eigenvalues --- 0.09768 0.10088 0.10727 0.15235 0.16354 Eigenvalues --- 0.17685 0.20207 0.20558 0.23345 0.25292 Eigenvalues --- 0.25757 0.26417 0.26583 0.27626 0.27988 Eigenvalues --- 0.30654 0.32783 0.33134 0.35813 0.35856 Eigenvalues --- 0.41219 0.72115 0.72857 Eigenvectors required to have negative eigenvalues: R33 R21 R36 R23 R6 1 0.31578 0.31518 0.22985 0.22880 0.17867 R13 R22 R35 R34 R20 1 0.17846 0.17336 0.17147 0.16322 0.16155 RFO step: Lambda0=1.015260906D-08 Lambda=-1.25598954D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00587701 RMS(Int)= 0.00004129 Iteration 2 RMS(Cart)= 0.00002742 RMS(Int)= 0.00002861 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07436 0.00010 0.00000 0.00042 0.00042 2.07478 R2 2.06590 0.00015 0.00000 0.00056 0.00053 2.06643 R3 2.94564 0.00009 0.00000 -0.00072 -0.00080 2.94484 R4 2.86223 0.00000 0.00000 -0.00010 -0.00014 2.86209 R5 5.66803 0.00018 0.00000 0.04913 0.04911 5.71714 R6 5.54815 0.00004 0.00000 0.00735 0.00734 5.55549 R7 4.72142 0.00013 0.00000 0.05256 0.05260 4.77403 R8 5.18580 0.00020 0.00000 0.07667 0.07671 5.26250 R9 5.24230 0.00021 0.00000 0.06231 0.06233 5.30463 R10 2.06589 0.00014 0.00000 0.00055 0.00053 2.06642 R11 2.07439 0.00010 0.00000 0.00040 0.00040 2.07479 R12 2.86202 0.00000 0.00000 0.00000 -0.00001 2.86201 R13 5.54640 0.00004 0.00000 0.00892 0.00891 5.55531 R14 5.66577 0.00018 0.00000 0.05087 0.05085 5.71662 R15 4.71959 0.00013 0.00000 0.05435 0.05438 4.77397 R16 5.21177 0.00020 0.00000 0.06077 0.06086 5.27263 R17 5.22277 0.00022 0.00000 0.07506 0.07505 5.29783 R18 2.05465 0.00008 0.00000 0.00036 0.00033 2.05498 R19 2.62814 0.00020 0.00000 0.00125 0.00123 2.62937 R20 5.47637 0.00010 0.00000 0.03772 0.03769 5.51406 R21 4.32338 0.00001 0.00000 0.00410 0.00412 4.32750 R22 4.81541 0.00008 0.00000 0.00375 0.00377 4.81917 R23 5.04545 0.00006 0.00000 0.00746 0.00747 5.05291 R24 2.05512 0.00012 0.00000 0.00033 0.00033 2.05545 R25 2.65239 0.00006 0.00000 -0.00025 -0.00025 2.65214 R26 5.24099 0.00013 0.00000 0.00697 0.00698 5.24797 R27 5.33019 0.00015 0.00000 0.00687 0.00687 5.33706 R28 2.05513 0.00012 0.00000 0.00033 0.00033 2.05546 R29 2.62798 0.00020 0.00000 0.00130 0.00130 2.62927 R30 5.24638 0.00013 0.00000 0.00383 0.00385 5.25022 R31 5.33949 0.00015 0.00000 0.00093 0.00095 5.34044 R32 2.05467 0.00008 0.00000 0.00033 0.00035 2.05502 R33 4.32667 0.00001 0.00000 0.00272 0.00271 4.32938 R34 5.48713 0.00009 0.00000 0.03122 0.03120 5.51833 R35 4.81346 0.00008 0.00000 0.00536 0.00537 4.81883 R36 5.04953 0.00006 0.00000 0.00562 0.00560 5.05513 R37 2.79467 -0.00002 0.00000 0.00096 0.00103 2.79570 R38 2.64561 0.00010 0.00000 0.00025 0.00015 2.64576 R39 2.27143 0.00024 0.00000 0.00029 0.00021 2.27165 R40 2.63963 0.00026 0.00000 0.00196 0.00200 2.64164 R41 2.04034 0.00013 0.00000 0.00080 0.00079 2.04112 R42 2.79466 -0.00002 0.00000 0.00094 0.00100 2.79566 R43 2.04033 0.00013 0.00000 0.00079 0.00078 2.04111 R44 2.64589 0.00010 0.00000 0.00013 0.00002 2.64592 R45 2.27146 0.00023 0.00000 0.00026 0.00023 2.27169 A1 1.84302 -0.00001 0.00000 -0.00311 -0.00311 1.83991 A2 1.90381 0.00000 0.00000 0.00236 0.00234 1.90615 A3 1.85612 0.00001 0.00000 0.00156 0.00157 1.85769 A4 2.64870 0.00000 0.00000 0.00072 0.00074 2.64944 A5 2.72129 0.00000 0.00000 0.00019 0.00020 2.72149 A6 1.94989 0.00000 0.00000 -0.00063 -0.00063 1.94927 A7 1.93420 -0.00003 0.00000 -0.00017 -0.00017 1.93402 A8 1.42589 -0.00002 0.00000 0.00048 0.00047 1.42636 A9 1.96967 0.00002 0.00000 -0.00004 -0.00004 1.96963 A10 1.69454 0.00000 0.00000 -0.00323 -0.00323 1.69131 A11 1.54451 0.00002 0.00000 -0.00041 -0.00041 1.54410 A12 1.92857 -0.00001 0.00000 -0.00113 -0.00122 1.92735 A13 2.16015 0.00001 0.00000 -0.00274 -0.00279 2.15736 A14 0.84865 0.00002 0.00000 -0.01186 -0.01174 0.83690 A15 1.95018 0.00000 0.00000 -0.00078 -0.00080 1.94938 A16 1.90385 0.00000 0.00000 0.00231 0.00230 1.90615 A17 1.96933 0.00002 0.00000 0.00015 0.00016 1.96950 A18 1.54191 0.00002 0.00000 0.00098 0.00100 1.54291 A19 1.68729 0.00000 0.00000 0.00114 0.00114 1.68843 A20 1.84323 -0.00001 0.00000 -0.00322 -0.00320 1.84003 A21 1.93360 -0.00003 0.00000 0.00022 0.00022 1.93381 A22 1.42563 -0.00001 0.00000 0.00077 0.00075 1.42638 A23 1.85659 0.00001 0.00000 0.00125 0.00124 1.85783 A24 2.72381 0.00000 0.00000 -0.00125 -0.00126 2.72255 A25 2.65447 0.00000 0.00000 -0.00265 -0.00264 2.65184 A26 1.92160 -0.00001 0.00000 0.00312 0.00302 1.92462 A27 2.16545 0.00000 0.00000 -0.00630 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0.00084 0.00084 -0.00064 D213 2.62957 -0.00005 0.00000 -0.01339 -0.01339 2.61618 D214 2.29036 0.00000 0.00000 -0.00049 -0.00050 2.28986 D215 1.38255 -0.00002 0.00000 0.00079 0.00079 1.38334 D216 1.81899 0.00001 0.00000 0.00165 0.00165 1.82064 D217 1.80809 0.00001 0.00000 0.00329 0.00329 1.81138 D218 -2.63310 0.00005 0.00000 0.01577 0.01577 -2.61733 D219 -0.00205 0.00000 0.00000 0.00154 0.00154 -0.00051 D220 0.23893 -0.00002 0.00000 0.00630 0.00634 0.24527 D221 1.74069 -0.00001 0.00000 0.00724 0.00727 1.74796 D222 -1.37517 0.00000 0.00000 0.00355 0.00358 -1.37159 D223 0.74801 0.00000 0.00000 0.00116 0.00118 0.74919 D224 2.24976 0.00001 0.00000 0.00210 0.00212 2.25188 D225 -0.86609 0.00003 0.00000 -0.00159 -0.00158 -0.86767 D226 -1.57526 -0.00002 0.00000 -0.00154 -0.00154 -1.57679 D227 -0.07350 0.00000 0.00000 -0.00060 -0.00060 -0.07410 D228 3.09383 0.00001 0.00000 -0.00429 -0.00430 3.08953 D229 2.03421 0.00003 0.00000 0.01119 0.01117 2.04538 D230 -2.74722 0.00004 0.00000 0.01213 0.01210 -2.73512 D231 0.42010 0.00005 0.00000 0.00844 0.00841 0.42851 D232 0.18742 0.00000 0.00000 -0.00308 -0.00304 0.18438 D233 1.38143 -0.00003 0.00000 -0.01146 -0.01145 1.36998 D234 -0.11445 0.00002 0.00000 -0.00054 -0.00052 -0.11497 D235 1.07956 -0.00001 0.00000 -0.00892 -0.00893 1.07062 D236 -1.07163 0.00004 0.00000 0.00844 0.00848 -1.06315 D237 0.12238 0.00000 0.00000 0.00006 0.00006 0.12244 D238 2.04703 0.00002 0.00000 0.01171 0.01175 2.05878 D239 -3.04215 -0.00001 0.00000 0.00332 0.00333 -3.03881 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.040602 0.001800 NO RMS Displacement 0.005878 0.001200 NO Predicted change in Energy=-6.550928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979959 -0.772870 1.462447 2 1 0 -1.709557 -1.133876 2.199197 3 1 0 -0.015249 -1.170276 1.789802 4 6 0 -0.987824 0.785427 1.453945 5 1 0 -0.027369 1.196213 1.777254 6 1 0 -1.721523 1.147064 2.186312 7 6 0 -1.384151 -1.370365 0.130718 8 1 0 -1.255501 -2.445453 0.029820 9 6 0 -2.327983 -0.713623 -0.652782 10 1 0 -2.880517 -1.258566 -1.414905 11 6 0 -2.334426 0.689789 -0.660763 12 1 0 -2.891856 1.220895 -1.429068 13 6 0 -1.397038 1.364041 0.115477 14 1 0 -1.278168 2.439051 0.002298 15 6 0 1.501654 -1.133316 -0.230064 16 6 0 0.408123 -0.701518 -1.128075 17 6 0 0.403207 0.696354 -1.134335 18 6 0 1.493087 1.143744 -0.239559 19 8 0 2.059469 0.009737 0.355158 20 1 0 0.105120 -1.347066 -1.939313 21 1 0 0.096130 1.332530 -1.951415 22 8 0 1.902019 -2.234765 0.037466 23 8 0 1.885081 2.250323 0.019148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097925 0.000000 3 H 1.093507 1.743447 0.000000 4 C 1.558341 2.181748 2.209859 0.000000 5 H 2.209936 2.904670 2.366552 1.093503 0.000000 6 H 2.181753 2.281008 2.904936 1.097933 1.743532 7 C 1.514554 2.107230 2.160205 2.560360 3.337553 8 H 2.219432 2.575383 2.502367 3.540956 4.221796 9 C 2.508959 2.948363 3.394626 2.912298 3.852969 10 H 3.482409 3.801108 4.299733 3.998812 4.935207 11 C 2.912383 3.448998 3.852751 2.508879 3.394540 12 H 3.998914 4.484092 4.934946 3.482346 4.299581 13 C 2.560210 3.267896 3.336984 1.514512 2.160015 14 H 3.540820 4.216429 4.221063 2.219471 2.501923 15 C 3.025379 4.026560 2.526306 3.565805 3.434231 16 C 2.939841 3.967649 2.985462 3.290365 3.497423 17 C 3.288624 4.350396 3.494280 2.939744 2.985399 18 C 3.561768 4.625150 3.427546 3.025106 2.526276 19 O 3.328166 4.349010 2.784796 3.330920 2.790157 20 H 3.616500 4.523911 3.735244 4.154065 4.505407 21 H 4.152726 5.154730 4.502571 3.615350 3.733204 22 O 3.531785 4.350692 2.807087 4.413521 4.303604 23 O 4.408091 5.396929 4.294993 3.529610 2.803489 6 7 8 9 10 6 H 0.000000 7 C 3.267527 0.000000 8 H 4.215900 1.087449 0.000000 9 C 3.448247 1.391403 2.148348 0.000000 10 H 4.483200 2.154196 2.477218 1.087698 0.000000 11 C 2.947980 2.402853 3.386846 1.403450 2.159405 12 H 3.800803 3.379458 4.271782 2.159383 2.479528 13 C 2.107303 2.734479 3.813085 2.402825 3.379474 14 H 2.575988 3.813054 4.884635 3.386827 4.271810 15 C 4.629026 2.917915 3.064498 3.875687 4.541251 16 C 4.351759 2.290014 2.673887 2.777107 3.347795 17 C 3.967911 3.011036 3.738652 3.111161 3.831876 18 C 4.027230 3.838795 4.528757 4.268623 5.126494 19 O 4.352303 3.716662 4.137974 4.559487 5.398627 20 H 5.155395 2.550196 2.633482 2.824252 3.032633 21 H 4.523168 3.719160 4.474970 3.427756 3.982719 22 O 5.402255 3.399234 3.164550 4.547882 5.092641 23 O 4.349871 4.879520 5.649220 5.194842 6.089313 11 12 13 14 15 11 C 0.000000 12 H 1.087702 0.000000 13 C 1.391352 2.154203 0.000000 14 H 2.148313 2.477236 1.087468 0.000000 15 C 4.269042 5.126680 3.841693 4.532462 0.000000 16 C 3.110577 3.830944 3.011904 3.739586 1.479419 17 C 2.778299 3.349544 2.291008 2.675061 2.317754 18 C 3.877286 4.544074 2.920172 3.068578 2.277096 19 O 4.560798 5.400554 3.720084 4.143175 1.400076 20 H 3.425617 3.979527 3.718702 4.474151 2.217550 21 H 2.826040 3.035353 2.550018 2.632505 3.319479 22 O 5.194998 6.088805 4.882752 5.653264 1.202104 23 O 4.549922 5.096683 3.401042 3.168919 3.414402 16 17 18 19 20 16 C 0.000000 17 C 1.397895 0.000000 18 C 2.317671 1.479399 0.000000 19 O 2.330838 2.330930 1.400160 0.000000 20 H 1.080117 2.216396 3.319602 3.305298 0.000000 21 H 2.216434 1.080109 2.217562 3.305262 2.679638 22 O 2.437428 3.494426 3.414424 2.272336 2.815051 23 O 3.494409 2.437478 1.202126 2.272343 4.465988 21 22 23 21 H 0.000000 22 O 4.465700 0.000000 23 O 2.815282 4.485158 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030491 -0.776926 1.445349 2 1 0 -1.776953 -1.138752 2.164595 3 1 0 -0.074217 -1.178230 1.792121 4 6 0 -1.034023 0.781409 1.442748 5 1 0 -0.079763 1.188313 1.788530 6 1 0 -1.782567 1.142245 2.160338 7 6 0 -1.407108 -1.368195 0.102802 8 1 0 -1.279147 -2.443237 0.000547 9 6 0 -2.331864 -0.705864 -0.698538 10 1 0 -2.869081 -1.246360 -1.474650 11 6 0 -2.334398 0.697581 -0.701190 12 1 0 -2.873511 1.233159 -1.479398 13 6 0 -1.412385 1.366274 0.097935 14 1 0 -1.288214 2.441381 -0.008435 15 6 0 1.486504 -1.137686 -0.194014 16 6 0 0.413986 -0.699446 -1.113977 17 6 0 0.412927 0.698448 -1.114898 18 6 0 1.484204 1.139409 -0.194822 19 8 0 2.034452 0.001578 0.407687 20 1 0 0.127045 -1.341043 -1.934142 21 1 0 0.125450 1.338595 -1.935998 22 8 0 1.878003 -2.241248 0.077895 23 8 0 1.873401 2.243908 0.076684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959165 0.8583805 0.6610758 Standard basis: 6-31G(d) (6D, 7F) There are 215 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. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3047819938 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=274986457. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679310221 A.U. after 11 cycles Convg = 0.8276D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.25D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.08D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.45D-05 5.18D-04. 67 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.31D-08 1.20D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.90D-12 4.21D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.67D-15 1.08D-08. Inverted reduced A of dimension 419 with in-core refinement. Isotropic polarizability for W= 0.000000 111.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035700 -0.000013519 0.000008479 2 1 -0.000000510 -0.000003960 -0.000001375 3 1 -0.000022531 -0.000002608 0.000028907 4 6 -0.000036391 0.000013383 0.000000419 5 1 -0.000022315 -0.000004720 0.000036531 6 1 0.000002689 0.000007792 -0.000001379 7 6 -0.000005163 -0.000005000 0.000001090 8 1 -0.000004510 -0.000009670 -0.000002858 9 6 -0.000007729 0.000003427 -0.000006958 10 1 0.000000257 -0.000001242 -0.000000774 11 6 -0.000004643 -0.000002368 -0.000010577 12 1 0.000003255 0.000001930 -0.000000840 13 6 0.000002900 0.000014488 0.000006548 14 1 -0.000004395 -0.000004191 0.000001304 15 6 -0.000010356 0.000020394 -0.000035803 16 6 0.000023488 0.000021324 0.000034154 17 6 0.000020553 -0.000015013 0.000019612 18 6 -0.000003602 0.000000371 -0.000032280 19 8 0.000050017 0.000004957 -0.000021372 20 1 0.000005461 -0.000002275 -0.000004006 21 1 -0.000000141 -0.000000101 -0.000005903 22 8 0.000030859 -0.000073593 0.000001521 23 8 0.000018506 0.000050193 -0.000014440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073593 RMS 0.000019281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057201 RMS 0.000005348 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.00917 0.00029 0.00073 0.00123 0.00190 Eigenvalues --- 0.00314 0.00326 0.00377 0.00579 0.00601 Eigenvalues --- 0.00687 0.00807 0.00814 0.00945 0.01025 Eigenvalues --- 0.01076 0.01176 0.01305 0.01306 0.01358 Eigenvalues --- 0.01442 0.01498 0.01648 0.01716 0.01818 Eigenvalues --- 0.01982 0.02442 0.02448 0.02509 0.02794 Eigenvalues --- 0.03061 0.03695 0.03763 0.04209 0.05024 Eigenvalues --- 0.05841 0.06095 0.06617 0.07854 0.09714 Eigenvalues --- 0.09773 0.10097 0.10753 0.15257 0.16397 Eigenvalues --- 0.17722 0.20166 0.20555 0.23392 0.25261 Eigenvalues --- 0.25751 0.26351 0.26586 0.27556 0.27918 Eigenvalues --- 0.30579 0.32744 0.33091 0.35777 0.35819 Eigenvalues --- 0.41170 0.72184 0.72925 Eigenvectors required to have negative eigenvalues: R33 R21 R36 R23 R6 1 0.31601 0.31526 0.22991 0.22882 0.17819 R13 R22 R35 R34 R20 1 0.17815 0.17227 0.17095 0.16603 0.16490 RFO step: Lambda0=2.251163312D-09 Lambda=-1.23238623D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098305 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07478 0.00000 0.00000 0.00001 0.00001 2.07479 R2 2.06643 0.00002 0.00000 0.00004 0.00004 2.06646 R3 2.94484 0.00002 0.00000 0.00008 0.00008 2.94492 R4 2.86209 0.00000 0.00000 -0.00004 -0.00004 2.86205 R5 5.71714 0.00001 0.00000 0.00483 0.00483 5.72197 R6 5.55549 0.00000 0.00000 0.00092 0.00092 5.55641 R7 4.77403 0.00001 0.00000 0.00633 0.00633 4.78036 R8 5.26250 0.00002 0.00000 0.01292 0.01292 5.27542 R9 5.30463 0.00003 0.00000 0.00434 0.00434 5.30897 R10 2.06642 0.00001 0.00000 0.00003 0.00003 2.06645 R11 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R12 2.86201 0.00000 0.00000 0.00003 0.00003 2.86205 R13 5.55531 0.00000 0.00000 0.00102 0.00102 5.55633 R14 5.71662 0.00001 0.00000 0.00530 0.00530 5.72192 R15 4.77397 0.00001 0.00000 0.00602 0.00602 4.78000 R16 5.27263 0.00002 0.00000 0.00282 0.00282 5.27545 R17 5.29783 0.00002 0.00000 0.01066 0.01066 5.30848 R18 2.05498 0.00000 0.00000 0.00002 0.00002 2.05500 R19 2.62937 0.00000 0.00000 0.00002 0.00002 2.62939 R20 5.51406 0.00000 0.00000 0.00489 0.00489 5.51895 R21 4.32750 0.00000 0.00000 0.00094 0.00094 4.32844 R22 4.81917 0.00000 0.00000 -0.00087 -0.00087 4.81831 R23 5.05291 0.00001 0.00000 0.00122 0.00122 5.05413 R24 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R25 2.65214 0.00000 0.00000 -0.00001 -0.00001 2.65213 R26 5.24797 0.00000 0.00000 0.00074 0.00074 5.24871 R27 5.33706 0.00000 0.00000 0.00016 0.00016 5.33722 R28 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R29 2.62927 0.00001 0.00000 0.00010 0.00010 2.62937 R30 5.25022 0.00000 0.00000 -0.00129 -0.00129 5.24894 R31 5.34044 0.00000 0.00000 -0.00295 -0.00295 5.33749 R32 2.05502 -0.00001 0.00000 -0.00001 -0.00001 2.05501 R33 4.32938 0.00000 0.00000 -0.00073 -0.00073 4.32865 R34 5.51833 0.00000 0.00000 0.00104 0.00103 5.51936 R35 4.81883 0.00000 0.00000 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D161 -2.16637 0.00000 0.00000 0.00006 0.00006 -2.16631 D162 1.78087 0.00000 0.00000 -0.00064 -0.00064 1.78022 D163 1.91223 0.00000 0.00000 0.00165 0.00165 1.91388 D164 -0.75183 0.00000 0.00000 0.00125 0.00125 -0.75058 D165 -0.25024 0.00000 0.00000 0.00201 0.00201 -0.24823 D166 1.57342 0.00000 0.00000 0.00204 0.00204 1.57546 D167 -2.04888 0.00000 0.00000 0.00135 0.00135 -2.04753 D168 -2.25008 0.00000 0.00000 -0.00150 -0.00150 -2.25158 D169 -1.74849 -0.00001 0.00000 -0.00073 -0.00073 -1.74922 D170 0.07517 0.00000 0.00000 -0.00071 -0.00071 0.07446 D171 2.73606 0.00000 0.00000 -0.00140 -0.00140 2.73466 D172 0.86939 0.00000 0.00000 -0.00096 -0.00096 0.86843 D173 1.37099 -0.00001 0.00000 -0.00020 -0.00020 1.37079 D174 -3.08854 0.00000 0.00000 -0.00017 -0.00017 -3.08871 D175 -0.42765 0.00000 0.00000 -0.00086 -0.00086 -0.42852 D176 -0.18702 0.00000 0.00000 0.00193 0.00193 -0.18509 D177 -1.36946 0.00000 0.00000 0.00102 0.00102 -1.36843 D178 0.11082 0.00000 0.00000 0.00259 0.00259 0.11341 D179 -1.07162 0.00000 0.00000 0.00169 0.00169 -1.06993 D180 1.05961 0.00000 0.00000 0.00139 0.00138 1.06099 D181 -0.12283 0.00000 0.00000 0.00048 0.00048 -0.12235 D182 -2.06224 0.00000 0.00000 0.00091 0.00091 -2.06133 D183 3.03850 0.00000 0.00000 0.00001 0.00001 3.03851 D184 -0.00096 0.00000 0.00000 0.00093 0.00093 -0.00003 D185 -0.90748 0.00000 0.00000 0.00090 0.00090 -0.90657 D186 -0.47018 0.00000 0.00000 0.00157 0.00157 -0.46861 D187 -0.47944 0.00000 0.00000 0.00244 0.00244 -0.47699 D188 1.37504 0.00000 0.00000 0.00244 0.00244 1.37747 D189 -2.29133 0.00000 0.00000 0.00152 0.00152 -2.28981 D190 0.46724 0.00000 0.00000 0.00124 0.00124 0.46848 D191 -0.43928 0.00000 0.00000 0.00121 0.00121 -0.43807 D192 -0.00198 0.00000 0.00000 0.00187 0.00187 -0.00010 D193 -0.01124 0.00000 0.00000 0.00275 0.00275 -0.00849 D194 1.84324 0.00001 0.00000 0.00274 0.00274 1.84598 D195 -1.82313 0.00000 0.00000 0.00183 0.00183 -1.82130 D196 0.47465 0.00000 0.00000 0.00211 0.00211 0.47676 D197 -0.43187 0.00000 0.00000 0.00208 0.00208 -0.42978 D198 0.00543 0.00000 0.00000 0.00275 0.00275 0.00818 D199 -0.00383 0.00000 0.00000 0.00363 0.00363 -0.00020 D200 1.85065 0.00001 0.00000 0.00362 0.00362 1.85427 D201 -1.81572 0.00000 0.00000 0.00271 0.00270 -1.81301 D202 0.90582 0.00000 0.00000 0.00070 0.00070 0.90652 D203 -0.00069 0.00000 0.00000 0.00067 0.00067 -0.00002 D204 0.43661 0.00000 0.00000 0.00133 0.00133 0.43794 D205 0.42735 0.00000 0.00000 0.00221 0.00221 0.42956 D206 2.28182 0.00000 0.00000 0.00221 0.00220 2.28402 D207 -1.38455 0.00000 0.00000 0.00129 0.00129 -1.38325 D208 -1.37663 0.00000 0.00000 -0.00087 -0.00087 -1.37750 D209 -2.28315 0.00000 0.00000 -0.00090 -0.00090 -2.28405 D210 -1.84585 0.00000 0.00000 -0.00024 -0.00024 -1.84609 D211 -1.85511 0.00000 0.00000 0.00064 0.00064 -1.85447 D212 -0.00064 0.00000 0.00000 0.00063 0.00063 0.00000 D213 2.61618 0.00000 0.00000 -0.00028 -0.00028 2.61590 D214 2.28986 0.00000 0.00000 -0.00008 -0.00008 2.28978 D215 1.38334 0.00000 0.00000 -0.00011 -0.00011 1.38323 D216 1.82064 0.00000 0.00000 0.00055 0.00055 1.82120 D217 1.81138 0.00000 0.00000 0.00143 0.00143 1.81282 D218 -2.61733 0.00000 0.00000 0.00143 0.00143 -2.61590 D219 -0.00051 0.00000 0.00000 0.00051 0.00051 0.00000 D220 0.24527 0.00001 0.00000 0.00272 0.00272 0.24799 D221 1.74796 0.00001 0.00000 0.00116 0.00116 1.74912 D222 -1.37159 0.00000 0.00000 0.00070 0.00070 -1.37089 D223 0.74919 0.00000 0.00000 0.00127 0.00127 0.75046 D224 2.25188 0.00000 0.00000 -0.00029 -0.00029 2.25159 D225 -0.86767 0.00000 0.00000 -0.00075 -0.00075 -0.86842 D226 -1.57679 0.00000 0.00000 0.00120 0.00120 -1.57559 D227 -0.07410 0.00000 0.00000 -0.00036 -0.00036 -0.07446 D228 3.08953 0.00000 0.00000 -0.00081 -0.00081 3.08872 D229 2.04538 0.00000 0.00000 0.00202 0.00202 2.04740 D230 -2.73512 0.00000 0.00000 0.00046 0.00046 -2.73466 D231 0.42851 0.00000 0.00000 0.00001 0.00001 0.42852 D232 0.18438 0.00000 0.00000 0.00057 0.00057 0.18495 D233 1.36998 0.00000 0.00000 -0.00154 -0.00154 1.36844 D234 -0.11497 0.00000 0.00000 0.00136 0.00136 -0.11362 D235 1.07062 0.00000 0.00000 -0.00075 -0.00075 1.06987 D236 -1.06315 0.00000 0.00000 0.00201 0.00201 -1.06114 D237 0.12244 0.00000 0.00000 -0.00010 -0.00010 0.12235 D238 2.05878 0.00000 0.00000 0.00241 0.00241 2.06119 D239 -3.03881 0.00000 0.00000 0.00031 0.00031 -3.03851 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008211 0.001800 NO RMS Displacement 0.000983 0.001200 YES Predicted change in Energy=-6.150661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981731 -0.773870 1.462903 2 1 0 -1.712421 -1.134323 2.198851 3 1 0 -0.017725 -1.172232 1.791232 4 6 0 -0.988105 0.784479 1.454621 5 1 0 -0.027365 1.194190 1.778508 6 1 0 -1.721653 1.146740 2.186827 7 6 0 -1.385125 -1.370695 0.130656 8 1 0 -1.256977 -2.445820 0.029398 9 6 0 -2.328208 -0.713197 -0.653128 10 1 0 -2.880658 -1.257584 -1.415711 11 6 0 -2.334026 0.690216 -0.660553 12 1 0 -2.890959 1.221901 -1.428816 13 6 0 -1.396447 1.363765 0.116159 14 1 0 -1.277187 2.438779 0.003484 15 6 0 1.503229 -1.132193 -0.229721 16 6 0 0.408550 -0.701698 -1.126967 17 6 0 0.402882 0.696176 -1.134321 18 6 0 1.493995 1.144940 -0.241697 19 8 0 2.061684 0.011751 0.353370 20 1 0 0.105683 -1.347941 -1.937709 21 1 0 0.094816 1.331372 -1.951806 22 8 0 1.904344 -2.233271 0.038380 23 8 0 1.886171 2.251988 0.014803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097931 0.000000 3 H 1.093525 1.743440 0.000000 4 C 1.558384 2.181813 2.209900 0.000000 5 H 2.209906 2.904836 2.366476 1.093521 0.000000 6 H 2.181810 2.281113 2.904737 1.097931 1.743442 7 C 1.514532 2.107231 2.160250 2.560328 3.337299 8 H 2.219485 2.575652 2.502365 3.540958 4.221494 9 C 2.508839 2.947936 3.394693 2.912305 3.852903 10 H 3.482287 3.800661 4.299784 3.998823 4.935130 11 C 2.912270 3.448409 3.852948 2.508855 3.394657 12 H 3.998787 4.483381 4.935185 3.482299 4.299752 13 C 2.560312 3.267703 3.337367 1.514529 2.160219 14 H 3.540948 4.216173 4.221574 2.219477 2.502352 15 C 3.027936 4.029686 2.529655 3.566144 3.433330 16 C 2.940326 3.968217 2.986469 3.289979 3.496598 17 C 3.289949 4.351467 3.496672 2.940283 2.986252 18 C 3.566051 4.629516 3.433276 3.027912 2.529465 19 O 3.333263 4.354671 2.791632 3.333328 2.791649 20 H 3.616102 4.523523 3.735118 4.153491 4.504487 21 H 4.153461 5.154969 4.504557 3.616014 3.734834 22 O 3.533913 4.353884 2.809385 4.413480 4.301980 23 O 4.413352 5.402501 4.301836 3.533853 2.809129 6 7 8 9 10 6 H 0.000000 7 C 3.267808 0.000000 8 H 4.216268 1.087460 0.000000 9 C 3.448568 1.391412 2.148339 0.000000 10 H 4.483564 2.154220 2.477212 1.087699 0.000000 11 C 2.948049 2.402869 3.386855 1.403445 2.159396 12 H 3.800763 3.379504 4.271822 2.159395 2.479541 13 C 2.107256 2.734521 3.813124 2.402863 3.379493 14 H 2.575636 3.813124 4.884710 3.386848 4.271807 15 C 4.629590 2.920504 3.067817 3.877466 4.543210 16 C 4.351519 2.290511 2.674532 2.777499 3.348323 17 C 3.968209 3.011493 3.739186 3.110745 3.831187 18 C 4.029656 3.841406 4.531545 4.269800 5.127184 19 O 4.354700 3.720383 4.142237 4.561770 5.400704 20 H 5.155035 2.549737 2.632810 2.824336 3.032965 21 H 4.523487 3.718607 4.474337 3.426058 3.980394 22 O 5.402606 3.401934 3.168471 4.550088 5.095349 23 O 4.353809 4.882481 5.652344 5.196099 6.089837 11 12 13 14 15 11 C 0.000000 12 H 1.087700 0.000000 13 C 1.391404 2.154214 0.000000 14 H 2.148332 2.477204 1.087462 0.000000 15 C 4.269815 5.127229 3.841557 4.531770 0.000000 16 C 3.110737 3.831201 3.011563 3.739281 1.479426 17 C 2.777617 3.348508 2.290624 2.674678 2.317757 18 C 3.877623 4.543457 2.920720 3.068157 2.277183 19 O 4.561866 5.400864 3.720602 4.142578 1.400169 20 H 3.425987 3.980317 3.718617 4.474350 2.217410 21 H 2.824481 3.033209 2.549783 2.632851 3.319391 22 O 5.196062 6.089812 4.882615 5.652558 1.202141 23 O 4.550308 5.095693 3.402175 3.168889 3.414544 16 17 18 19 20 16 C 0.000000 17 C 1.397904 0.000000 18 C 2.317750 1.479424 0.000000 19 O 2.330935 2.330941 1.400176 0.000000 20 H 1.080121 2.216342 3.319386 3.305109 0.000000 21 H 2.216340 1.080120 2.217415 3.305118 2.679372 22 O 2.437447 3.494463 3.414548 2.272465 2.814946 23 O 3.494461 2.437454 1.202143 2.272463 4.465639 21 22 23 21 H 0.000000 22 O 4.465636 0.000000 23 O 2.814967 4.485357 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034760 -0.779079 1.444222 2 1 0 -1.783277 -1.140423 2.161582 3 1 0 -0.079979 -1.183053 1.792066 4 6 0 -1.034825 0.779305 1.444106 5 1 0 -0.080034 1.183423 1.791742 6 1 0 -1.783276 1.140690 2.161513 7 6 0 -1.410338 -1.367276 0.100059 8 1 0 -1.284163 -2.442366 -0.004015 9 6 0 -2.332911 -0.701869 -0.701265 10 1 0 -2.870150 -1.240012 -1.478996 11 6 0 -2.333048 0.701576 -0.701339 12 1 0 -2.870415 1.239529 -1.479113 13 6 0 -1.410591 1.367245 0.099887 14 1 0 -1.284599 2.442344 -0.004339 15 6 0 1.486325 -1.138579 -0.193852 16 6 0 0.413864 -0.698961 -1.113235 17 6 0 0.413854 0.698943 -1.113263 18 6 0 1.486307 1.138604 -0.193895 19 8 0 2.035972 0.000024 0.407766 20 1 0 0.126828 -1.339716 -1.934030 21 1 0 0.126805 1.339656 -1.934086 22 8 0 1.876961 -2.242661 0.077348 23 8 0 1.876941 2.242696 0.077277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958796 0.8576614 0.6606281 Standard basis: 6-31G(d) (6D, 7F) There are 215 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. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1701142087 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (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) 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. Keep R1 ints in memory in canonical form, NReq=274986457. SCF Done: E(RB3LYP) = -612.679310960 A.U. after 8 cycles Convg = 0.9253D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 67 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.94D-12 4.22D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.70D-15 1.08D-08. Inverted reduced A of dimension 419 with in-core refinement. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000860 -0.000002099 -0.000000085 2 1 -0.000002342 0.000000583 -0.000001177 3 1 -0.000002359 0.000000716 -0.000001195 4 6 -0.000003375 -0.000000466 -0.000002655 5 1 -0.000001523 -0.000000313 0.000002795 6 1 -0.000002486 0.000000343 -0.000001950 7 6 -0.000001311 0.000001807 -0.000003299 8 1 -0.000000331 -0.000000492 -0.000000549 9 6 0.000001262 -0.000000846 0.000000182 10 1 0.000000920 -0.000000265 -0.000002454 11 6 0.000000092 -0.000001100 -0.000004708 12 1 0.000002414 -0.000000037 -0.000002661 13 6 0.000001759 0.000002281 0.000001997 14 1 -0.000000095 -0.000000561 -0.000001113 15 6 -0.000000102 0.000001107 0.000002142 16 6 0.000000479 0.000000608 0.000003634 17 6 0.000003142 -0.000000461 -0.000000397 18 6 -0.000002016 0.000002096 0.000002256 19 8 0.000001824 -0.000000871 0.000002809 20 1 0.000002472 0.000000371 0.000000753 21 1 0.000002351 0.000000194 0.000000894 22 8 0.000001061 -0.000001032 0.000003121 23 8 -0.000000976 -0.000001563 0.000001658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004708 RMS 0.000001792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001584 RMS 0.000000239 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.00918 0.00029 0.00073 0.00122 0.00189 Eigenvalues --- 0.00314 0.00325 0.00376 0.00580 0.00602 Eigenvalues --- 0.00687 0.00808 0.00814 0.00945 0.01025 Eigenvalues --- 0.01076 0.01177 0.01305 0.01306 0.01358 Eigenvalues --- 0.01443 0.01498 0.01648 0.01716 0.01818 Eigenvalues --- 0.01981 0.02442 0.02447 0.02509 0.02793 Eigenvalues --- 0.03061 0.03694 0.03763 0.04209 0.05023 Eigenvalues --- 0.05843 0.06097 0.06618 0.07855 0.09709 Eigenvalues --- 0.09774 0.10098 0.10756 0.15258 0.16397 Eigenvalues --- 0.17723 0.20167 0.20560 0.23396 0.25261 Eigenvalues --- 0.25754 0.26347 0.26591 0.27555 0.27918 Eigenvalues --- 0.30577 0.32743 0.33091 0.35777 0.35818 Eigenvalues --- 0.41169 0.72188 0.72928 Eigenvectors required to have negative eigenvalues: R33 R21 R36 R23 R13 1 0.31609 0.31516 0.22989 0.22878 0.17820 R6 R22 R35 R34 R20 1 0.17814 0.17194 0.17098 0.16619 0.16527 RFO step: Lambda0=3.623048042D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R2 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R3 2.94492 0.00000 0.00000 0.00000 0.00000 2.94492 R4 2.86205 0.00000 0.00000 -0.00001 -0.00001 2.86205 R5 5.72197 0.00000 0.00000 0.00001 0.00001 5.72198 R6 5.55641 0.00000 0.00000 -0.00005 -0.00005 5.55637 R7 4.78036 0.00000 0.00000 -0.00014 -0.00014 4.78021 R8 5.27542 0.00000 0.00000 0.00009 0.00009 5.27551 R9 5.30897 0.00000 0.00000 -0.00019 -0.00019 5.30878 R10 2.06645 0.00000 0.00000 0.00000 0.00000 2.06646 R11 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R12 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R13 5.55633 0.00000 0.00000 0.00003 0.00003 5.55636 R14 5.72192 0.00000 0.00000 0.00005 0.00005 5.72198 R15 4.78000 0.00000 0.00000 0.00020 0.00020 4.78020 R16 5.27545 0.00000 0.00000 0.00005 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0.00000 0.00000 0.00002 0.00002 0.08092 D145 -1.81694 0.00000 0.00000 0.00010 0.00010 -1.81684 D146 -1.60470 0.00000 0.00000 0.00002 0.00002 -1.60468 D147 -2.68991 0.00000 0.00000 0.00002 0.00002 -2.68989 D148 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D149 -1.96187 0.00000 0.00000 -0.00008 -0.00008 -1.96196 D150 2.54310 0.00000 0.00000 0.00001 0.00001 2.54311 D151 1.45789 0.00000 0.00000 0.00001 0.00001 1.45790 D152 -2.13534 0.00000 0.00000 -0.00006 -0.00006 -2.13540 D153 2.18593 0.00000 0.00000 -0.00010 -0.00010 2.18583 D154 -2.40421 0.00000 0.00000 -0.00001 -0.00001 -2.40422 D155 -1.42216 0.00000 0.00000 -0.00010 -0.00010 -1.42226 D156 2.52438 0.00000 0.00000 -0.00010 -0.00010 2.52427 D157 1.70577 0.00000 0.00000 0.00003 0.00003 1.70580 D158 2.68783 0.00000 0.00000 -0.00006 -0.00006 2.68776 D159 0.35118 0.00000 0.00000 -0.00006 -0.00006 0.35111 D160 3.13482 0.00000 0.00000 0.00009 0.00009 3.13491 D161 -2.16631 0.00000 0.00000 0.00000 0.00000 -2.16631 D162 1.78022 0.00000 0.00000 0.00000 0.00000 1.78022 D163 1.91388 0.00000 0.00000 0.00007 0.00007 1.91395 D164 -0.75058 0.00000 0.00000 0.00006 0.00006 -0.75053 D165 -0.24823 0.00000 0.00000 0.00011 0.00011 -0.24812 D166 1.57546 0.00000 0.00000 0.00007 0.00007 1.57552 D167 -2.04753 0.00000 0.00000 0.00006 0.00006 -2.04747 D168 -2.25158 0.00000 0.00000 -0.00002 -0.00002 -2.25160 D169 -1.74922 0.00000 0.00000 0.00003 0.00003 -1.74919 D170 0.07446 0.00000 0.00000 -0.00001 -0.00001 0.07445 D171 2.73466 0.00000 0.00000 -0.00002 -0.00002 2.73464 D172 0.86843 0.00000 0.00000 -0.00001 -0.00001 0.86842 D173 1.37079 0.00000 0.00000 0.00004 0.00004 1.37083 D174 -3.08871 0.00000 0.00000 0.00000 0.00000 -3.08872 D175 -0.42852 0.00000 0.00000 -0.00001 -0.00001 -0.42852 D176 -0.18509 0.00000 0.00000 0.00008 0.00008 -0.18501 D177 -1.36843 0.00000 0.00000 0.00002 0.00002 -1.36841 D178 0.11341 0.00000 0.00000 0.00011 0.00011 0.11352 D179 -1.06993 0.00000 0.00000 0.00005 0.00005 -1.06988 D180 1.06099 0.00000 0.00000 0.00007 0.00007 1.06107 D181 -0.12235 0.00000 0.00000 0.00002 0.00002 -0.12233 D182 -2.06133 0.00000 0.00000 0.00006 0.00006 -2.06127 D183 3.03851 0.00000 0.00000 0.00001 0.00001 3.03852 D184 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D185 -0.90657 0.00000 0.00000 0.00003 0.00003 -0.90655 D186 -0.46861 0.00000 0.00000 0.00006 0.00006 -0.46855 D187 -0.47699 0.00000 0.00000 0.00011 0.00011 -0.47688 D188 1.37747 0.00000 0.00000 0.00003 0.00003 1.37750 D189 -2.28981 0.00000 0.00000 0.00002 0.00002 -2.28978 D190 0.46848 0.00000 0.00000 0.00006 0.00006 0.46854 D191 -0.43807 0.00000 0.00000 0.00006 0.00006 -0.43800 D192 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D193 -0.00849 0.00000 0.00000 0.00015 0.00015 -0.00834 D194 1.84598 0.00000 0.00000 0.00007 0.00007 1.84605 D195 -1.82130 0.00000 0.00000 0.00006 0.00006 -1.82124 D196 0.47676 0.00000 0.00000 0.00011 0.00011 0.47688 D197 -0.42978 0.00000 0.00000 0.00011 0.00011 -0.42967 D198 0.00818 0.00000 0.00000 0.00015 0.00015 0.00833 D199 -0.00020 0.00000 0.00000 0.00019 0.00019 -0.00001 D200 1.85427 0.00000 0.00000 0.00011 0.00011 1.85438 D201 -1.81301 0.00000 0.00000 0.00011 0.00011 -1.81291 D202 0.90652 0.00000 0.00000 0.00002 0.00002 0.90655 D203 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D204 0.43794 0.00000 0.00000 0.00006 0.00006 0.43800 D205 0.42956 0.00000 0.00000 0.00011 0.00011 0.42966 D206 2.28402 0.00000 0.00000 0.00003 0.00003 2.28405 D207 -1.38325 0.00000 0.00000 0.00002 0.00002 -1.38324 D208 -1.37750 0.00000 0.00000 0.00000 0.00000 -1.37750 D209 -2.28405 0.00000 0.00000 0.00000 0.00000 -2.28405 D210 -1.84609 0.00000 0.00000 0.00004 0.00004 -1.84605 D211 -1.85447 0.00000 0.00000 0.00008 0.00008 -1.85439 D212 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D213 2.61590 0.00000 0.00000 -0.00001 -0.00001 2.61590 D214 2.28978 0.00000 0.00000 0.00000 0.00000 2.28978 D215 1.38323 0.00000 0.00000 0.00000 0.00000 1.38324 D216 1.82120 0.00000 0.00000 0.00004 0.00004 1.82124 D217 1.81282 0.00000 0.00000 0.00009 0.00009 1.81290 D218 -2.61590 0.00000 0.00000 0.00001 0.00001 -2.61590 D219 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D220 0.24799 0.00000 0.00000 0.00012 0.00012 0.24811 D221 1.74912 0.00000 0.00000 0.00007 0.00007 1.74919 D222 -1.37089 0.00000 0.00000 0.00006 0.00006 -1.37083 D223 0.75046 0.00000 0.00000 0.00006 0.00006 0.75052 D224 2.25159 0.00000 0.00000 0.00001 0.00001 2.25160 D225 -0.86842 0.00000 0.00000 0.00000 0.00000 -0.86842 D226 -1.57559 0.00000 0.00000 0.00006 0.00006 -1.57553 D227 -0.07446 0.00000 0.00000 0.00001 0.00001 -0.07445 D228 3.08872 0.00000 0.00000 0.00000 0.00000 3.08872 D229 2.04740 0.00000 0.00000 0.00007 0.00007 2.04746 D230 -2.73466 0.00000 0.00000 0.00001 0.00001 -2.73464 D231 0.42852 0.00000 0.00000 0.00000 0.00000 0.42852 D232 0.18495 0.00000 0.00000 0.00006 0.00006 0.18501 D233 1.36844 0.00000 0.00000 -0.00003 -0.00003 1.36841 D234 -0.11362 0.00000 0.00000 0.00009 0.00009 -0.11353 D235 1.06987 0.00000 0.00000 0.00000 0.00000 1.06987 D236 -1.06114 0.00000 0.00000 0.00007 0.00007 -1.06107 D237 0.12235 0.00000 0.00000 -0.00002 -0.00002 0.12233 D238 2.06119 0.00000 0.00000 0.00008 0.00008 2.06127 D239 -3.03851 0.00000 0.00000 -0.00001 -0.00001 -3.03852 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-8.941445D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0979 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5584 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5145 -DE/DX = 0.0 ! ! R5 R(1,15) 3.0279 -DE/DX = 0.0 ! ! R6 R(1,16) 2.9403 -DE/DX = 0.0 ! ! R7 R(3,15) 2.5297 -DE/DX = 0.0 ! ! R8 R(3,19) 2.7916 -DE/DX = 0.0 ! ! R9 R(3,22) 2.8094 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0935 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0979 -DE/DX = 0.0 ! ! R12 R(4,13) 1.5145 -DE/DX = 0.0 ! ! R13 R(4,17) 2.9403 -DE/DX = 0.0 ! ! R14 R(4,18) 3.0279 -DE/DX = 0.0 ! ! R15 R(5,18) 2.5295 -DE/DX = 0.0 ! ! R16 R(5,19) 2.7916 -DE/DX = 0.0 ! ! R17 R(5,23) 2.8091 -DE/DX = 0.0 ! ! R18 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R19 R(7,9) 1.3914 -DE/DX = 0.0 ! ! R20 R(7,15) 2.9205 -DE/DX = 0.0 ! ! R21 R(7,16) 2.2905 -DE/DX = 0.0 ! ! R22 R(7,20) 2.5497 -DE/DX = 0.0 ! ! R23 R(8,16) 2.6745 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R25 R(9,11) 1.4034 -DE/DX = 0.0 ! ! R26 R(9,16) 2.7775 -DE/DX = 0.0 ! ! R27 R(9,20) 2.8243 -DE/DX = 0.0 ! ! R28 R(11,12) 1.0877 -DE/DX = 0.0 ! ! R29 R(11,13) 1.3914 -DE/DX = 0.0 ! ! R30 R(11,17) 2.7776 -DE/DX = 0.0 ! ! R31 R(11,21) 2.8245 -DE/DX = 0.0 ! ! R32 R(13,14) 1.0875 -DE/DX = 0.0 ! ! R33 R(13,17) 2.2906 -DE/DX = 0.0 ! ! R34 R(13,18) 2.9207 -DE/DX = 0.0 ! ! R35 R(13,21) 2.5498 -DE/DX = 0.0 ! ! R36 R(14,17) 2.6747 -DE/DX = 0.0 ! ! R37 R(15,16) 1.4794 -DE/DX = 0.0 ! ! R38 R(15,19) 1.4002 -DE/DX = 0.0 ! ! R39 R(15,22) 1.2021 -DE/DX = 0.0 ! ! R40 R(16,17) 1.3979 -DE/DX = 0.0 ! ! R41 R(16,20) 1.0801 -DE/DX = 0.0 ! ! R42 R(17,18) 1.4794 -DE/DX = 0.0 ! ! R43 R(17,21) 1.0801 -DE/DX = 0.0 ! ! R44 R(18,19) 1.4002 -DE/DX = 0.0 ! ! R45 R(18,23) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.4166 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2162 -DE/DX = 0.0 ! ! A3 A(2,1,7) 106.4391 -DE/DX = 0.0 ! ! A4 A(2,1,15) 151.8876 -DE/DX = 0.0 ! ! A5 A(2,1,16) 155.9438 -DE/DX = 0.0 ! ! A6 A(3,1,4) 111.6838 -DE/DX = 0.0 ! ! A7 A(3,1,7) 110.8154 -DE/DX = 0.0 ! ! A8 A(3,1,16) 81.7539 -DE/DX = 0.0 ! ! A9 A(4,1,7) 112.8483 -DE/DX = 0.0 ! ! A10 A(4,1,15) 96.8183 -DE/DX = 0.0 ! ! A11 A(4,1,16) 88.4361 -DE/DX = 0.0 ! ! A12 A(1,3,19) 110.3344 -DE/DX = 0.0 ! ! A13 A(1,3,22) 123.5991 -DE/DX = 0.0 ! ! A14 A(19,3,22) 47.8717 -DE/DX = 0.0 ! ! A15 A(1,4,5) 111.6846 -DE/DX = 0.0 ! ! A16 A(1,4,6) 109.216 -DE/DX = 0.0 ! ! A17 A(1,4,13) 112.8473 -DE/DX = 0.0 ! ! A18 A(1,4,17) 88.4364 -DE/DX = 0.0 ! ! A19 A(1,4,18) 96.8152 -DE/DX = 0.0 ! ! A20 A(5,4,6) 105.4171 -DE/DX = 0.0 ! ! A21 A(5,4,13) 110.8134 -DE/DX = 0.0 ! ! A22 A(5,4,17) 81.7444 -DE/DX = 0.0 ! ! A23 A(6,4,13) 106.4412 -DE/DX = 0.0 ! ! A24 A(6,4,17) 155.9499 -DE/DX = 0.0 ! ! A25 A(6,4,18) 151.8868 -DE/DX = 0.0 ! ! A26 A(4,5,19) 110.3379 -DE/DX = 0.0 ! ! A27 A(4,5,23) 123.6141 -DE/DX = 0.0 ! ! A28 A(19,5,23) 47.8738 -DE/DX = 0.0 ! ! A29 A(1,7,8) 116.1113 -DE/DX = 0.0 ! ! A30 A(1,7,9) 119.3288 -DE/DX = 0.0 ! ! A31 A(1,7,20) 123.6642 -DE/DX = 0.0 ! ! A32 A(8,7,9) 119.6434 -DE/DX = 0.0 ! ! A33 A(8,7,15) 87.2892 -DE/DX = 0.0 ! ! A34 A(8,7,20) 82.2059 -DE/DX = 0.0 ! ! A35 A(9,7,15) 124.2101 -DE/DX = 0.0 ! ! A36 A(15,7,20) 47.228 -DE/DX = 0.0 ! ! A37 A(7,9,10) 120.1774 -DE/DX = 0.0 ! ! A38 A(7,9,11) 118.5757 -DE/DX = 0.0 ! ! A39 A(10,9,11) 119.6479 -DE/DX = 0.0 ! ! A40 A(10,9,16) 112.5148 -DE/DX = 0.0 ! ! A41 A(10,9,20) 90.3629 -DE/DX = 0.0 ! ! A42 A(11,9,16) 89.9451 -DE/DX = 0.0 ! ! A43 A(11,9,20) 103.0559 -DE/DX = 0.0 ! ! A44 A(9,11,12) 119.6476 -DE/DX = 0.0 ! ! A45 A(9,11,13) 118.5758 -DE/DX = 0.0 ! ! A46 A(9,11,17) 89.9406 -DE/DX = 0.0 ! ! A47 A(9,11,21) 103.0528 -DE/DX = 0.0 ! ! A48 A(12,11,13) 120.1775 -DE/DX = 0.0 ! ! A49 A(12,11,17) 112.5197 -DE/DX = 0.0 ! ! A50 A(12,11,21) 90.369 -DE/DX = 0.0 ! ! A51 A(4,13,11) 119.3308 -DE/DX = 0.0 ! ! A52 A(4,13,14) 116.1107 -DE/DX = 0.0 ! ! A53 A(4,13,21) 123.6559 -DE/DX = 0.0 ! ! A54 A(11,13,14) 119.6432 -DE/DX = 0.0 ! ! A55 A(11,13,18) 124.2073 -DE/DX = 0.0 ! ! A56 A(14,13,18) 87.2968 -DE/DX = 0.0 ! ! A57 A(14,13,21) 82.2058 -DE/DX = 0.0 ! ! A58 A(18,13,21) 47.2252 -DE/DX = 0.0 ! ! A59 A(1,15,19) 89.8768 -DE/DX = 0.0 ! ! A60 A(1,15,22) 104.925 -DE/DX = 0.0 ! ! A61 A(3,15,7) 46.0122 -DE/DX = 0.0 ! ! A62 A(3,15,16) 92.5357 -DE/DX = 0.0 ! ! A63 A(7,15,19) 114.1917 -DE/DX = 0.0 ! ! A64 A(7,15,22) 103.1602 -DE/DX = 0.0 ! ! A65 A(16,15,19) 108.0561 -DE/DX = 0.0 ! ! A66 A(16,15,22) 130.4417 -DE/DX = 0.0 ! ! A67 A(19,15,22) 121.4908 -DE/DX = 0.0 ! ! A68 A(1,16,8) 46.2681 -DE/DX = 0.0 ! ! A69 A(1,16,9) 51.9562 -DE/DX = 0.0 ! ! A70 A(1,16,17) 91.5622 -DE/DX = 0.0 ! ! A71 A(1,16,20) 120.922 -DE/DX = 0.0 ! ! A72 A(7,16,17) 106.9646 -DE/DX = 0.0 ! ! A73 A(8,16,9) 46.365 -DE/DX = 0.0 ! ! A74 A(8,16,15) 90.5045 -DE/DX = 0.0 ! ! A75 A(8,16,17) 130.6818 -DE/DX = 0.0 ! ! A76 A(8,16,20) 76.0985 -DE/DX = 0.0 ! ! A77 A(9,16,15) 128.639 -DE/DX = 0.0 ! ! A78 A(9,16,17) 90.0597 -DE/DX = 0.0 ! ! A79 A(15,16,17) 107.2878 -DE/DX = 0.0 ! ! A80 A(15,16,20) 119.249 -DE/DX = 0.0 ! ! A81 A(17,16,20) 126.3849 -DE/DX = 0.0 ! ! A82 A(4,17,11) 51.956 -DE/DX = 0.0 ! ! A83 A(4,17,14) 46.2674 -DE/DX = 0.0 ! ! A84 A(4,17,16) 91.5654 -DE/DX = 0.0 ! ! A85 A(4,17,21) 120.9185 -DE/DX = 0.0 ! ! A86 A(11,17,14) 46.3625 -DE/DX = 0.0 ! ! A87 A(11,17,16) 90.0545 -DE/DX = 0.0 ! ! A88 A(11,17,18) 128.6422 -DE/DX = 0.0 ! ! A89 A(13,17,16) 106.9628 -DE/DX = 0.0 ! ! A90 A(14,17,16) 130.6785 -DE/DX = 0.0 ! ! A91 A(14,17,18) 90.514 -DE/DX = 0.0 ! ! A92 A(14,17,21) 76.0936 -DE/DX = 0.0 ! ! A93 A(16,17,18) 107.2875 -DE/DX = 0.0 ! ! A94 A(16,17,21) 126.3847 -DE/DX = 0.0 ! ! A95 A(18,17,21) 119.2497 -DE/DX = 0.0 ! ! A96 A(4,18,19) 89.8806 -DE/DX = 0.0 ! ! A97 A(4,18,23) 104.9228 -DE/DX = 0.0 ! ! A98 A(5,18,13) 46.0098 -DE/DX = 0.0 ! ! A99 A(5,18,17) 92.5334 -DE/DX = 0.0 ! ! A100 A(13,18,19) 114.1924 -DE/DX = 0.0 ! ! A101 A(13,18,23) 103.1623 -DE/DX = 0.0 ! ! A102 A(17,18,19) 108.0563 -DE/DX = 0.0 ! ! A103 A(17,18,23) 130.4424 -DE/DX = 0.0 ! ! A104 A(19,18,23) 121.49 -DE/DX = 0.0 ! ! A105 A(3,19,5) 50.1558 -DE/DX = 0.0 ! ! A106 A(3,19,18) 105.0786 -DE/DX = 0.0 ! ! A107 A(5,19,15) 105.0808 -DE/DX = 0.0 ! ! A108 A(15,19,18) 108.8155 -DE/DX = 0.0 ! ! D1 D(2,1,3,19) -169.1673 -DE/DX = 0.0 ! ! D2 D(2,1,3,22) 138.6142 -DE/DX = 0.0 ! ! D3 D(4,1,3,19) -50.6734 -DE/DX = 0.0 ! ! D4 D(4,1,3,22) -102.8919 -DE/DX = 0.0 ! ! D5 D(7,1,3,19) 76.0679 -DE/DX = 0.0 ! ! D6 D(7,1,3,22) 23.8494 -DE/DX = 0.0 ! ! D7 D(16,1,3,19) 34.3182 -DE/DX = 0.0 ! ! D8 D(16,1,3,22) -17.9003 -DE/DX = 0.0 ! ! D9 D(2,1,4,5) 116.2116 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 0.0077 -DE/DX = 0.0 ! ! D11 D(2,1,4,13) -118.1633 -DE/DX = 0.0 ! ! D12 D(2,1,4,17) -163.311 -DE/DX = 0.0 ! ! D13 D(2,1,4,18) 169.2308 -DE/DX = 0.0 ! ! D14 D(3,1,4,5) 0.0086 -DE/DX = 0.0 ! ! D15 D(3,1,4,6) -116.1953 -DE/DX = 0.0 ! ! D16 D(3,1,4,13) 125.6337 -DE/DX = 0.0 ! ! D17 D(3,1,4,17) 80.486 -DE/DX = 0.0 ! ! D18 D(3,1,4,18) 53.0278 -DE/DX = 0.0 ! ! D19 D(7,1,4,5) -125.6193 -DE/DX = 0.0 ! ! D20 D(7,1,4,6) 118.1769 -DE/DX = 0.0 ! ! D21 D(7,1,4,13) 0.0059 -DE/DX = 0.0 ! ! D22 D(7,1,4,17) -45.1418 -DE/DX = 0.0 ! ! D23 D(7,1,4,18) -72.6 -DE/DX = 0.0 ! ! D24 D(15,1,4,5) -53.0221 -DE/DX = 0.0 ! ! D25 D(15,1,4,6) -169.2259 -DE/DX = 0.0 ! ! D26 D(15,1,4,13) 72.6031 -DE/DX = 0.0 ! ! D27 D(15,1,4,17) 27.4554 -DE/DX = 0.0 ! ! D28 D(15,1,4,18) -0.0028 -DE/DX = 0.0 ! ! D29 D(16,1,4,5) -80.479 -DE/DX = 0.0 ! ! D30 D(16,1,4,6) 163.3171 -DE/DX = 0.0 ! ! D31 D(16,1,4,13) 45.1461 -DE/DX = 0.0 ! ! D32 D(16,1,4,17) -0.0015 -DE/DX = 0.0 ! ! D33 D(16,1,4,18) -27.4598 -DE/DX = 0.0 ! ! D34 D(2,1,7,8) -69.0249 -DE/DX = 0.0 ! ! D35 D(2,1,7,9) 86.0928 -DE/DX = 0.0 ! ! D36 D(2,1,7,20) -167.3612 -DE/DX = 0.0 ! ! D37 D(3,1,7,8) 45.0978 -DE/DX = 0.0 ! ! D38 D(3,1,7,9) -159.7845 -DE/DX = 0.0 ! ! D39 D(3,1,7,20) -53.2385 -DE/DX = 0.0 ! ! D40 D(4,1,7,8) 171.1929 -DE/DX = 0.0 ! ! D41 D(4,1,7,9) -33.6894 -DE/DX = 0.0 ! ! D42 D(4,1,7,20) 72.8566 -DE/DX = 0.0 ! ! D43 D(2,1,15,19) -122.9683 -DE/DX = 0.0 ! ! D44 D(2,1,15,22) -0.2827 -DE/DX = 0.0 ! ! D45 D(4,1,15,19) 35.0473 -DE/DX = 0.0 ! ! D46 D(4,1,15,22) 157.7329 -DE/DX = 0.0 ! ! D47 D(2,1,16,8) -12.9098 -DE/DX = 0.0 ! ! D48 D(2,1,16,9) 49.4443 -DE/DX = 0.0 ! ! D49 D(2,1,16,17) 138.2974 -DE/DX = 0.0 ! ! D50 D(2,1,16,20) 3.2181 -DE/DX = 0.0 ! ! D51 D(3,1,16,8) 96.6209 -DE/DX = 0.0 ! ! D52 D(3,1,16,9) 158.975 -DE/DX = 0.0 ! ! D53 D(3,1,16,17) -112.1719 -DE/DX = 0.0 ! ! D54 D(3,1,16,20) 112.7488 -DE/DX = 0.0 ! ! D55 D(4,1,16,8) -151.2039 -DE/DX = 0.0 ! ! D56 D(4,1,16,9) -88.8498 -DE/DX = 0.0 ! ! D57 D(4,1,16,17) 0.0033 -DE/DX = 0.0 ! ! D58 D(4,1,16,20) -135.076 -DE/DX = 0.0 ! ! D59 D(1,3,19,5) 52.5205 -DE/DX = 0.0 ! ! D60 D(1,3,19,18) 16.0165 -DE/DX = 0.0 ! ! D61 D(22,3,19,5) 169.9431 -DE/DX = 0.0 ! ! D62 D(22,3,19,18) 133.4391 -DE/DX = 0.0 ! ! D63 D(1,4,5,19) 50.6614 -DE/DX = 0.0 ! ! D64 D(1,4,5,23) 102.8837 -DE/DX = 0.0 ! ! D65 D(6,4,5,19) 169.1557 -DE/DX = 0.0 ! ! D66 D(6,4,5,23) -138.622 -DE/DX = 0.0 ! ! D67 D(13,4,5,19) -76.0778 -DE/DX = 0.0 ! ! D68 D(13,4,5,23) -23.8555 -DE/DX = 0.0 ! ! D69 D(17,4,5,19) -34.3265 -DE/DX = 0.0 ! ! D70 D(17,4,5,23) 17.8958 -DE/DX = 0.0 ! ! D71 D(1,4,13,11) 33.6812 -DE/DX = 0.0 ! ! D72 D(1,4,13,14) -171.198 -DE/DX = 0.0 ! ! D73 D(1,4,13,21) -72.8672 -DE/DX = 0.0 ! ! D74 D(5,4,13,11) 159.775 -DE/DX = 0.0 ! ! D75 D(5,4,13,14) -45.1042 -DE/DX = 0.0 ! ! D76 D(5,4,13,21) 53.2266 -DE/DX = 0.0 ! ! D77 D(6,4,13,11) -86.1015 -DE/DX = 0.0 ! ! D78 D(6,4,13,14) 69.0193 -DE/DX = 0.0 ! ! D79 D(6,4,13,21) 167.3501 -DE/DX = 0.0 ! ! D80 D(1,4,17,11) 88.8472 -DE/DX = 0.0 ! ! D81 D(1,4,17,14) 151.1981 -DE/DX = 0.0 ! ! D82 D(1,4,17,16) 0.0033 -DE/DX = 0.0 ! ! D83 D(1,4,17,21) 135.0827 -DE/DX = 0.0 ! ! D84 D(5,4,17,11) -158.976 -DE/DX = 0.0 ! ! D85 D(5,4,17,14) -96.6252 -DE/DX = 0.0 ! ! D86 D(5,4,17,16) 112.18 -DE/DX = 0.0 ! ! D87 D(5,4,17,21) -112.7405 -DE/DX = 0.0 ! ! D88 D(6,4,17,11) -49.4621 -DE/DX = 0.0 ! ! D89 D(6,4,17,14) 12.8887 -DE/DX = 0.0 ! ! D90 D(6,4,17,16) -138.3061 -DE/DX = 0.0 ! ! D91 D(6,4,17,21) -3.2266 -DE/DX = 0.0 ! ! D92 D(1,4,18,19) -35.0394 -DE/DX = 0.0 ! ! D93 D(1,4,18,23) -157.7249 -DE/DX = 0.0 ! ! D94 D(6,4,18,19) 122.9545 -DE/DX = 0.0 ! ! D95 D(6,4,18,23) 0.269 -DE/DX = 0.0 ! ! D96 D(4,5,19,3) -52.5165 -DE/DX = 0.0 ! ! D97 D(4,5,19,15) -15.999 -DE/DX = 0.0 ! ! D98 D(23,5,19,3) -169.9565 -DE/DX = 0.0 ! ! D99 D(23,5,19,15) -133.439 -DE/DX = 0.0 ! ! D100 D(1,7,9,10) -158.871 -DE/DX = 0.0 ! ! D101 D(1,7,9,11) 35.5923 -DE/DX = 0.0 ! ! D102 D(8,7,9,10) -4.6376 -DE/DX = 0.0 ! ! D103 D(8,7,9,11) -170.1744 -DE/DX = 0.0 ! ! D104 D(15,7,9,10) 104.0912 -DE/DX = 0.0 ! ! D105 D(15,7,9,11) -61.4455 -DE/DX = 0.0 ! ! D106 D(8,7,15,3) -97.7364 -DE/DX = 0.0 ! ! D107 D(8,7,15,19) -153.9929 -DE/DX = 0.0 ! ! D108 D(8,7,15,22) -20.1139 -DE/DX = 0.0 ! ! D109 D(9,7,15,3) 137.753 -DE/DX = 0.0 ! ! D110 D(9,7,15,19) 81.4966 -DE/DX = 0.0 ! ! D111 D(9,7,15,22) -144.6244 -DE/DX = 0.0 ! ! D112 D(20,7,15,3) -179.6221 -DE/DX = 0.0 ! ! D113 D(20,7,15,19) 124.1214 -DE/DX = 0.0 ! ! D114 D(20,7,15,22) -101.9996 -DE/DX = 0.0 ! ! D115 D(7,9,11,12) 165.6167 -DE/DX = 0.0 ! ! D116 D(7,9,11,13) 0.0015 -DE/DX = 0.0 ! ! D117 D(7,9,11,17) 49.5061 -DE/DX = 0.0 ! ! D118 D(7,9,11,21) 67.5939 -DE/DX = 0.0 ! ! D119 D(10,9,11,12) 0.0016 -DE/DX = 0.0 ! ! D120 D(10,9,11,13) -165.6136 -DE/DX = 0.0 ! ! D121 D(10,9,11,17) -116.109 -DE/DX = 0.0 ! ! D122 D(10,9,11,21) -98.0211 -DE/DX = 0.0 ! ! D123 D(16,9,11,12) 116.1093 -DE/DX = 0.0 ! ! D124 D(16,9,11,13) -49.5059 -DE/DX = 0.0 ! ! D125 D(16,9,11,17) -0.0013 -DE/DX = 0.0 ! ! D126 D(16,9,11,21) 18.0866 -DE/DX = 0.0 ! ! D127 D(20,9,11,12) 98.0189 -DE/DX = 0.0 ! ! D128 D(20,9,11,13) -67.5963 -DE/DX = 0.0 ! ! D129 D(20,9,11,17) -18.0917 -DE/DX = 0.0 ! ! D130 D(20,9,11,21) -0.0038 -DE/DX = 0.0 ! ! D131 D(10,9,16,1) -145.7107 -DE/DX = 0.0 ! ! D132 D(10,9,16,8) -83.5326 -DE/DX = 0.0 ! ! D133 D(10,9,16,15) -125.2341 -DE/DX = 0.0 ! ! D134 D(10,9,16,17) 122.3523 -DE/DX = 0.0 ! ! D135 D(11,9,16,1) 91.9396 -DE/DX = 0.0 ! ! D136 D(11,9,16,8) 154.1177 -DE/DX = 0.0 ! ! D137 D(11,9,16,15) 112.4162 -DE/DX = 0.0 ! ! D138 D(11,9,16,17) 0.0026 -DE/DX = 0.0 ! ! D139 D(16,9,20,7) 60.459 -DE/DX = 0.0 ! ! D140 D(9,11,13,4) -35.592 -DE/DX = 0.0 ! ! D141 D(9,11,13,14) 170.1716 -DE/DX = 0.0 ! ! D142 D(9,11,13,18) 61.4339 -DE/DX = 0.0 ! ! D143 D(12,11,13,4) 158.8712 -DE/DX = 0.0 ! ! D144 D(12,11,13,14) 4.6348 -DE/DX = 0.0 ! ! D145 D(12,11,13,18) -104.1029 -DE/DX = 0.0 ! ! D146 D(9,11,17,4) -91.9425 -DE/DX = 0.0 ! ! D147 D(9,11,17,14) -154.1208 -DE/DX = 0.0 ! ! D148 D(9,11,17,16) 0.0026 -DE/DX = 0.0 ! ! D149 D(9,11,17,18) -112.407 -DE/DX = 0.0 ! ! D150 D(12,11,17,4) 145.709 -DE/DX = 0.0 ! ! D151 D(12,11,17,14) 83.5307 -DE/DX = 0.0 ! ! D152 D(12,11,17,16) -122.3459 -DE/DX = 0.0 ! ! D153 D(12,11,17,18) 125.2445 -DE/DX = 0.0 ! ! D154 D(11,13,18,5) -137.751 -DE/DX = 0.0 ! ! D155 D(11,13,18,19) -81.4836 -DE/DX = 0.0 ! ! D156 D(11,13,18,23) 144.6362 -DE/DX = 0.0 ! ! D157 D(14,13,18,5) 97.7337 -DE/DX = 0.0 ! ! D158 D(14,13,18,19) 154.0011 -DE/DX = 0.0 ! ! D159 D(14,13,18,23) 20.1209 -DE/DX = 0.0 ! ! D160 D(21,13,18,5) 179.6119 -DE/DX = 0.0 ! ! D161 D(21,13,18,19) -124.1206 -DE/DX = 0.0 ! ! D162 D(21,13,18,23) 101.9991 -DE/DX = 0.0 ! ! D163 D(17,13,21,11) 109.6574 -DE/DX = 0.0 ! ! D164 D(3,15,16,8) -43.0053 -DE/DX = 0.0 ! ! D165 D(3,15,16,9) -14.2223 -DE/DX = 0.0 ! ! D166 D(3,15,16,17) 90.267 -DE/DX = 0.0 ! ! D167 D(3,15,16,20) -117.3148 -DE/DX = 0.0 ! ! D168 D(19,15,16,8) -129.0059 -DE/DX = 0.0 ! ! D169 D(19,15,16,9) -100.2229 -DE/DX = 0.0 ! ! D170 D(19,15,16,17) 4.2664 -DE/DX = 0.0 ! ! D171 D(19,15,16,20) 156.6846 -DE/DX = 0.0 ! ! D172 D(22,15,16,8) 49.7574 -DE/DX = 0.0 ! ! D173 D(22,15,16,9) 78.5404 -DE/DX = 0.0 ! ! D174 D(22,15,16,17) -176.9703 -DE/DX = 0.0 ! ! D175 D(22,15,16,20) -24.5522 -DE/DX = 0.0 ! ! D176 D(1,15,19,5) -10.6049 -DE/DX = 0.0 ! ! D177 D(1,15,19,18) -78.4054 -DE/DX = 0.0 ! ! D178 D(7,15,19,5) 6.4981 -DE/DX = 0.0 ! ! D179 D(7,15,19,18) -61.3024 -DE/DX = 0.0 ! ! D180 D(16,15,19,5) 60.7904 -DE/DX = 0.0 ! ! D181 D(16,15,19,18) -7.0101 -DE/DX = 0.0 ! ! D182 D(22,15,19,5) -118.1058 -DE/DX = 0.0 ! ! D183 D(22,15,19,18) 174.0936 -DE/DX = 0.0 ! ! D184 D(1,16,17,4) -0.0017 -DE/DX = 0.0 ! ! D185 D(1,16,17,11) -51.9429 -DE/DX = 0.0 ! ! D186 D(1,16,17,13) -26.8494 -DE/DX = 0.0 ! ! D187 D(1,16,17,14) -27.3297 -DE/DX = 0.0 ! ! D188 D(1,16,17,18) 78.9234 -DE/DX = 0.0 ! ! D189 D(1,16,17,21) -131.1962 -DE/DX = 0.0 ! ! D190 D(7,16,17,4) 26.8418 -DE/DX = 0.0 ! ! D191 D(7,16,17,11) -25.0994 -DE/DX = 0.0 ! ! D192 D(7,16,17,13) -0.0059 -DE/DX = 0.0 ! ! D193 D(7,16,17,14) -0.4862 -DE/DX = 0.0 ! ! D194 D(7,16,17,18) 105.7669 -DE/DX = 0.0 ! ! D195 D(7,16,17,21) -104.3527 -DE/DX = 0.0 ! ! D196 D(8,16,17,4) 27.3165 -DE/DX = 0.0 ! ! D197 D(8,16,17,11) -24.6247 -DE/DX = 0.0 ! ! D198 D(8,16,17,13) 0.4688 -DE/DX = 0.0 ! ! D199 D(8,16,17,14) -0.0115 -DE/DX = 0.0 ! ! D200 D(8,16,17,18) 106.2416 -DE/DX = 0.0 ! ! D201 D(8,16,17,21) -103.878 -DE/DX = 0.0 ! ! D202 D(9,16,17,4) 51.9399 -DE/DX = 0.0 ! ! D203 D(9,16,17,11) -0.0013 -DE/DX = 0.0 ! ! D204 D(9,16,17,13) 25.0921 -DE/DX = 0.0 ! ! D205 D(9,16,17,14) 24.6118 -DE/DX = 0.0 ! ! D206 D(9,16,17,18) 130.8649 -DE/DX = 0.0 ! ! D207 D(9,16,17,21) -79.2547 -DE/DX = 0.0 ! ! D208 D(15,16,17,4) -78.9252 -DE/DX = 0.0 ! ! D209 D(15,16,17,11) -130.8664 -DE/DX = 0.0 ! ! D210 D(15,16,17,13) -105.7729 -DE/DX = 0.0 ! ! D211 D(15,16,17,14) -106.2532 -DE/DX = 0.0 ! ! D212 D(15,16,17,18) -0.0001 -DE/DX = 0.0 ! ! D213 D(15,16,17,21) 149.8803 -DE/DX = 0.0 ! ! D214 D(20,16,17,4) 131.1947 -DE/DX = 0.0 ! ! D215 D(20,16,17,11) 79.2535 -DE/DX = 0.0 ! ! D216 D(20,16,17,13) 104.347 -DE/DX = 0.0 ! ! D217 D(20,16,17,14) 103.8667 -DE/DX = 0.0 ! ! D218 D(20,16,17,18) -149.8802 -DE/DX = 0.0 ! ! D219 D(20,16,17,21) 0.0002 -DE/DX = 0.0 ! ! D220 D(11,17,18,5) 14.2088 -DE/DX = 0.0 ! ! D221 D(11,17,18,19) 100.2172 -DE/DX = 0.0 ! ! D222 D(11,17,18,23) -78.5461 -DE/DX = 0.0 ! ! D223 D(14,17,18,5) 42.998 -DE/DX = 0.0 ! ! D224 D(14,17,18,19) 129.0065 -DE/DX = 0.0 ! ! D225 D(14,17,18,23) -49.7569 -DE/DX = 0.0 ! ! D226 D(16,17,18,5) -90.2746 -DE/DX = 0.0 ! ! D227 D(16,17,18,19) -4.2662 -DE/DX = 0.0 ! ! D228 D(16,17,18,23) 176.9705 -DE/DX = 0.0 ! ! D229 D(21,17,18,5) 117.3073 -DE/DX = 0.0 ! ! D230 D(21,17,18,19) -156.6843 -DE/DX = 0.0 ! ! D231 D(21,17,18,23) 24.5523 -DE/DX = 0.0 ! ! D232 D(4,18,19,3) 10.5967 -DE/DX = 0.0 ! ! D233 D(4,18,19,15) 78.4058 -DE/DX = 0.0 ! ! D234 D(13,18,19,3) -6.5098 -DE/DX = 0.0 ! ! D235 D(13,18,19,15) 61.2993 -DE/DX = 0.0 ! ! D236 D(17,18,19,3) -60.799 -DE/DX = 0.0 ! ! D237 D(17,18,19,15) 7.0101 -DE/DX = 0.0 ! ! D238 D(23,18,19,3) 118.0974 -DE/DX = 0.0 ! ! D239 D(23,18,19,15) -174.0936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981731 -0.773870 1.462903 2 1 0 -1.712421 -1.134323 2.198851 3 1 0 -0.017725 -1.172232 1.791232 4 6 0 -0.988105 0.784479 1.454621 5 1 0 -0.027365 1.194190 1.778508 6 1 0 -1.721653 1.146740 2.186827 7 6 0 -1.385125 -1.370695 0.130656 8 1 0 -1.256977 -2.445820 0.029398 9 6 0 -2.328208 -0.713197 -0.653128 10 1 0 -2.880658 -1.257584 -1.415711 11 6 0 -2.334026 0.690216 -0.660553 12 1 0 -2.890959 1.221901 -1.428816 13 6 0 -1.396447 1.363765 0.116159 14 1 0 -1.277187 2.438779 0.003484 15 6 0 1.503229 -1.132193 -0.229721 16 6 0 0.408550 -0.701698 -1.126967 17 6 0 0.402882 0.696176 -1.134321 18 6 0 1.493995 1.144940 -0.241697 19 8 0 2.061684 0.011751 0.353370 20 1 0 0.105683 -1.347941 -1.937709 21 1 0 0.094816 1.331372 -1.951806 22 8 0 1.904344 -2.233271 0.038380 23 8 0 1.886171 2.251988 0.014803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097931 0.000000 3 H 1.093525 1.743440 0.000000 4 C 1.558384 2.181813 2.209900 0.000000 5 H 2.209906 2.904836 2.366476 1.093521 0.000000 6 H 2.181810 2.281113 2.904737 1.097931 1.743442 7 C 1.514532 2.107231 2.160250 2.560328 3.337299 8 H 2.219485 2.575652 2.502365 3.540958 4.221494 9 C 2.508839 2.947936 3.394693 2.912305 3.852903 10 H 3.482287 3.800661 4.299784 3.998823 4.935130 11 C 2.912270 3.448409 3.852948 2.508855 3.394657 12 H 3.998787 4.483381 4.935185 3.482299 4.299752 13 C 2.560312 3.267703 3.337367 1.514529 2.160219 14 H 3.540948 4.216173 4.221574 2.219477 2.502352 15 C 3.027936 4.029686 2.529655 3.566144 3.433330 16 C 2.940326 3.968217 2.986469 3.289979 3.496598 17 C 3.289949 4.351467 3.496672 2.940283 2.986252 18 C 3.566051 4.629516 3.433276 3.027912 2.529465 19 O 3.333263 4.354671 2.791632 3.333328 2.791649 20 H 3.616102 4.523523 3.735118 4.153491 4.504487 21 H 4.153461 5.154969 4.504557 3.616014 3.734834 22 O 3.533913 4.353884 2.809385 4.413480 4.301980 23 O 4.413352 5.402501 4.301836 3.533853 2.809129 6 7 8 9 10 6 H 0.000000 7 C 3.267808 0.000000 8 H 4.216268 1.087460 0.000000 9 C 3.448568 1.391412 2.148339 0.000000 10 H 4.483564 2.154220 2.477212 1.087699 0.000000 11 C 2.948049 2.402869 3.386855 1.403445 2.159396 12 H 3.800763 3.379504 4.271822 2.159395 2.479541 13 C 2.107256 2.734521 3.813124 2.402863 3.379493 14 H 2.575636 3.813124 4.884710 3.386848 4.271807 15 C 4.629590 2.920504 3.067817 3.877466 4.543210 16 C 4.351519 2.290511 2.674532 2.777499 3.348323 17 C 3.968209 3.011493 3.739186 3.110745 3.831187 18 C 4.029656 3.841406 4.531545 4.269800 5.127184 19 O 4.354700 3.720383 4.142237 4.561770 5.400704 20 H 5.155035 2.549737 2.632810 2.824336 3.032965 21 H 4.523487 3.718607 4.474337 3.426058 3.980394 22 O 5.402606 3.401934 3.168471 4.550088 5.095349 23 O 4.353809 4.882481 5.652344 5.196099 6.089837 11 12 13 14 15 11 C 0.000000 12 H 1.087700 0.000000 13 C 1.391404 2.154214 0.000000 14 H 2.148332 2.477204 1.087462 0.000000 15 C 4.269815 5.127229 3.841557 4.531770 0.000000 16 C 3.110737 3.831201 3.011563 3.739281 1.479426 17 C 2.777617 3.348508 2.290624 2.674678 2.317757 18 C 3.877623 4.543457 2.920720 3.068157 2.277183 19 O 4.561866 5.400864 3.720602 4.142578 1.400169 20 H 3.425987 3.980317 3.718617 4.474350 2.217410 21 H 2.824481 3.033209 2.549783 2.632851 3.319391 22 O 5.196062 6.089812 4.882615 5.652558 1.202141 23 O 4.550308 5.095693 3.402175 3.168889 3.414544 16 17 18 19 20 16 C 0.000000 17 C 1.397904 0.000000 18 C 2.317750 1.479424 0.000000 19 O 2.330935 2.330941 1.400176 0.000000 20 H 1.080121 2.216342 3.319386 3.305109 0.000000 21 H 2.216340 1.080120 2.217415 3.305118 2.679372 22 O 2.437447 3.494463 3.414548 2.272465 2.814946 23 O 3.494461 2.437454 1.202143 2.272463 4.465639 21 22 23 21 H 0.000000 22 O 4.465636 0.000000 23 O 2.814967 4.485357 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034760 -0.779079 1.444222 2 1 0 -1.783277 -1.140423 2.161582 3 1 0 -0.079979 -1.183053 1.792066 4 6 0 -1.034825 0.779305 1.444106 5 1 0 -0.080034 1.183423 1.791742 6 1 0 -1.783276 1.140690 2.161513 7 6 0 -1.410338 -1.367276 0.100059 8 1 0 -1.284163 -2.442366 -0.004015 9 6 0 -2.332911 -0.701869 -0.701265 10 1 0 -2.870150 -1.240012 -1.478996 11 6 0 -2.333048 0.701576 -0.701339 12 1 0 -2.870415 1.239529 -1.479113 13 6 0 -1.410591 1.367245 0.099887 14 1 0 -1.284599 2.442344 -0.004339 15 6 0 1.486325 -1.138579 -0.193852 16 6 0 0.413864 -0.698961 -1.113235 17 6 0 0.413854 0.698943 -1.113263 18 6 0 1.486307 1.138604 -0.193895 19 8 0 2.035972 0.000024 0.407766 20 1 0 0.126828 -1.339716 -1.934030 21 1 0 0.126805 1.339656 -1.934086 22 8 0 1.876961 -2.242661 0.077348 23 8 0 1.876941 2.242696 0.077277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958796 0.8576614 0.6606281 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03438 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11365 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17419 0.18641 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21438 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27933 0.32355 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44885 0.45761 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60040 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69965 0.73253 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89332 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99970 1.00647 Alpha virt. eigenvalues -- 1.03242 1.07039 1.07686 1.10062 1.10349 Alpha virt. eigenvalues -- 1.13320 1.16470 1.17526 1.21530 1.22877 Alpha virt. eigenvalues -- 1.24038 1.27617 1.33207 1.35505 1.38808 Alpha virt. eigenvalues -- 1.38851 1.39708 1.43767 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48138 1.50626 1.51622 1.60111 1.62368 Alpha virt. eigenvalues -- 1.68558 1.70753 1.71615 1.73487 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78513 1.80425 1.80957 1.83290 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85175 1.87088 1.89812 Alpha virt. eigenvalues -- 1.94859 1.95140 1.95990 1.98227 1.98761 Alpha virt. eigenvalues -- 2.04132 2.04614 2.06700 2.09128 2.09853 Alpha virt. eigenvalues -- 2.14602 2.15956 2.22484 2.22932 2.25725 Alpha virt. eigenvalues -- 2.25856 2.28492 2.29266 2.30830 2.36276 Alpha virt. eigenvalues -- 2.36521 2.40349 2.42319 2.44867 2.50042 Alpha virt. eigenvalues -- 2.52769 2.55807 2.58304 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65718 2.65992 2.67469 2.69512 2.70050 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82335 2.90362 2.91250 Alpha virt. eigenvalues -- 2.99703 3.02485 3.09370 3.14510 3.23547 Alpha virt. eigenvalues -- 4.04691 4.11119 4.12093 4.20150 4.28983 Alpha virt. eigenvalues -- 4.29799 4.37615 4.39941 4.48850 4.55244 Alpha virt. eigenvalues -- 4.58703 4.73812 4.97428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081284 0.376814 0.360085 0.321505 -0.026268 -0.032829 2 H 0.376814 0.572290 -0.035937 -0.032828 0.003827 -0.012211 3 H 0.360085 -0.035937 0.544447 -0.026269 -0.008526 0.003827 4 C 0.321505 -0.032828 -0.026269 5.081282 0.360080 0.376815 5 H -0.026268 0.003827 -0.008526 0.360080 0.544448 -0.035937 6 H -0.032829 -0.012211 0.003827 0.376815 -0.035937 0.572291 7 C 0.381305 -0.038408 -0.031111 -0.033533 0.001458 0.001986 8 H -0.045512 -0.000810 -0.000899 0.004806 -0.000129 -0.000103 9 C -0.031818 -0.006106 0.003526 -0.029368 0.000809 0.001709 10 H 0.005150 -0.000045 -0.000168 -0.000144 0.000013 -0.000004 11 C -0.029366 0.001710 0.000809 -0.031817 0.003525 -0.006104 12 H -0.000144 -0.000004 0.000013 0.005150 -0.000168 -0.000045 13 C -0.033536 0.001985 0.001459 0.381308 -0.031113 -0.038406 14 H 0.004806 -0.000103 -0.000129 -0.045514 -0.000898 -0.000810 15 C -0.004080 0.000185 0.007962 0.000600 -0.000192 -0.000058 16 C -0.004651 0.001864 -0.008218 -0.009483 0.000913 0.000118 17 C -0.009485 0.000118 0.000913 -0.004646 -0.008223 0.001864 18 C 0.000600 -0.000058 -0.000192 -0.004080 0.007966 0.000185 19 O 0.001221 0.000040 -0.000004 0.001219 -0.000005 0.000040 20 H 0.000908 -0.000035 0.000148 0.000096 -0.000021 0.000005 21 H 0.000096 0.000005 -0.000021 0.000908 0.000148 -0.000035 22 O -0.003710 -0.000021 0.004249 0.000024 -0.000013 -0.000001 23 O 0.000024 -0.000001 -0.000014 -0.003712 0.004253 -0.000021 7 8 9 10 11 12 1 C 0.381305 -0.045512 -0.031818 0.005150 -0.029366 -0.000144 2 H -0.038408 -0.000810 -0.006106 -0.000045 0.001710 -0.000004 3 H -0.031111 -0.000899 0.003526 -0.000168 0.000809 0.000013 4 C -0.033533 0.004806 -0.029368 -0.000144 -0.031817 0.005150 5 H 0.001458 -0.000129 0.000809 0.000013 0.003525 -0.000168 6 H 0.001986 -0.000103 0.001709 -0.000004 -0.006104 -0.000045 7 C 4.979803 0.364983 0.538831 -0.048887 -0.039104 0.005577 8 H 0.364983 0.562640 -0.039219 -0.006820 0.006560 -0.000125 9 C 0.538831 -0.039219 4.899086 0.370491 0.514824 -0.047984 10 H -0.048887 -0.006820 0.370491 0.585939 -0.047982 -0.006812 11 C -0.039104 0.006560 0.514824 -0.047982 4.899048 0.370492 12 H 0.005577 -0.000125 -0.047984 -0.006812 0.370492 0.585943 13 C -0.022525 0.000205 -0.039100 0.005577 0.538849 -0.048888 14 H 0.000205 -0.000003 0.006560 -0.000125 -0.039220 -0.006820 15 C -0.001989 -0.000329 0.000629 -0.000021 0.000411 0.000006 16 C 0.099055 -0.011806 -0.010273 0.000790 -0.028562 -0.000162 17 C -0.016545 0.001323 -0.028566 -0.000162 -0.010265 0.000790 18 C -0.000146 -0.000007 0.000411 0.000006 0.000628 -0.000021 19 O -0.001347 0.000042 -0.000002 0.000000 -0.000002 0.000000 20 H -0.010208 -0.000684 -0.004738 0.000776 -0.000017 -0.000002 21 H 0.000915 -0.000033 -0.000017 -0.000002 -0.004736 0.000776 22 O -0.000624 0.002161 0.000156 -0.000001 0.000003 0.000000 23 O 0.000013 0.000000 0.000003 0.000000 0.000156 -0.000001 13 14 15 16 17 18 1 C -0.033536 0.004806 -0.004080 -0.004651 -0.009485 0.000600 2 H 0.001985 -0.000103 0.000185 0.001864 0.000118 -0.000058 3 H 0.001459 -0.000129 0.007962 -0.008218 0.000913 -0.000192 4 C 0.381308 -0.045514 0.000600 -0.009483 -0.004646 -0.004080 5 H -0.031113 -0.000898 -0.000192 0.000913 -0.008223 0.007966 6 H -0.038406 -0.000810 -0.000058 0.000118 0.001864 0.000185 7 C -0.022525 0.000205 -0.001989 0.099055 -0.016545 -0.000146 8 H 0.000205 -0.000003 -0.000329 -0.011806 0.001323 -0.000007 9 C -0.039100 0.006560 0.000629 -0.010273 -0.028566 0.000411 10 H 0.005577 -0.000125 -0.000021 0.000790 -0.000162 0.000006 11 C 0.538849 -0.039220 0.000411 -0.028562 -0.010265 0.000628 12 H -0.048888 -0.006820 0.000006 -0.000162 0.000790 -0.000021 13 C 4.979773 0.364984 -0.000145 -0.016543 0.099041 -0.001987 14 H 0.364984 0.562650 -0.000007 0.001322 -0.011801 -0.000329 15 C -0.000145 -0.000007 4.324118 0.327327 -0.029124 -0.024536 16 C -0.016543 0.001322 0.327327 5.385462 0.356863 -0.029124 17 C 0.099041 -0.011801 -0.029124 0.356863 5.385456 0.327340 18 C -0.001987 -0.000329 -0.024536 -0.029124 0.327340 4.324125 19 O -0.001345 0.000042 0.209105 -0.098226 -0.098227 0.209102 20 H 0.000915 -0.000033 -0.029700 0.365870 -0.031302 0.004090 21 H -0.010203 -0.000684 0.004090 -0.031302 0.365870 -0.029700 22 O 0.000013 0.000000 0.590933 -0.074053 0.003832 -0.000008 23 O -0.000622 0.002158 -0.000008 0.003831 -0.074051 0.590924 19 20 21 22 23 1 C 0.001221 0.000908 0.000096 -0.003710 0.000024 2 H 0.000040 -0.000035 0.000005 -0.000021 -0.000001 3 H -0.000004 0.000148 -0.000021 0.004249 -0.000014 4 C 0.001219 0.000096 0.000908 0.000024 -0.003712 5 H -0.000005 -0.000021 0.000148 -0.000013 0.004253 6 H 0.000040 0.000005 -0.000035 -0.000001 -0.000021 7 C -0.001347 -0.010208 0.000915 -0.000624 0.000013 8 H 0.000042 -0.000684 -0.000033 0.002161 0.000000 9 C -0.000002 -0.004738 -0.000017 0.000156 0.000003 10 H 0.000000 0.000776 -0.000002 -0.000001 0.000000 11 C -0.000002 -0.000017 -0.004736 0.000003 0.000156 12 H 0.000000 -0.000002 0.000776 0.000000 -0.000001 13 C -0.001345 0.000915 -0.010203 0.000013 -0.000622 14 H 0.000042 -0.000033 -0.000684 0.000000 0.002158 15 C 0.209105 -0.029700 0.004090 0.590933 -0.000008 16 C -0.098226 0.365870 -0.031302 -0.074053 0.003831 17 C -0.098227 -0.031302 0.365870 0.003832 -0.074051 18 C 0.209102 0.004090 -0.029700 -0.000008 0.590924 19 O 8.376159 0.002656 0.002656 -0.063853 -0.063853 20 H 0.002656 0.528283 -0.002775 0.000190 -0.000034 21 H 0.002656 -0.002775 0.528279 -0.000034 0.000190 22 O -0.063853 0.000190 -0.000034 7.998515 -0.000030 23 O -0.063853 -0.000034 0.000190 -0.000030 7.998521 Mulliken atomic charges: 1 1 C -0.312399 2 H 0.167730 3 H 0.184049 4 C -0.312399 5 H 0.184054 6 H 0.167726 7 C -0.129705 8 H 0.163758 9 C -0.099844 10 H 0.142431 11 C -0.099839 12 H 0.142428 13 C -0.129695 14 H 0.163747 15 C 0.624825 16 C -0.221013 17 C -0.221011 18 C 0.624811 19 O -0.475419 20 H 0.175612 21 H 0.175610 22 O -0.457728 23 O -0.457728 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039380 4 C 0.039381 7 C 0.034054 9 C 0.042586 11 C 0.042589 13 C 0.034052 15 C 0.624825 16 C -0.045402 17 C -0.045401 18 C 0.624811 19 O -0.475419 22 O -0.457728 23 O -0.457728 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.047668 2 H -0.011305 3 H 0.012523 4 C 0.047669 5 H 0.012529 6 H -0.011305 7 C 0.073208 8 H 0.003957 9 C -0.068561 10 H 0.031957 11 C -0.068582 12 H 0.031953 13 C 0.073266 14 H 0.003940 15 C 1.096868 16 C -0.129720 17 C -0.129807 18 C 1.096888 19 O -0.751412 20 H 0.019722 21 H 0.019733 22 O -0.700591 23 O -0.700598 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.048886 2 H 0.000000 3 H 0.000000 4 C 0.048892 5 H 0.000000 6 H 0.000000 7 C 0.077166 8 H 0.000000 9 C -0.036604 10 H 0.000000 11 C -0.036629 12 H 0.000000 13 C 0.077206 14 H 0.000000 15 C 1.096868 16 C -0.109998 17 C -0.110074 18 C 1.096888 19 O -0.751412 20 H 0.000000 21 H 0.000000 22 O -0.700591 23 O -0.700598 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1897.9282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3049 Y= -0.0002 Z= -1.6315 Tot= 5.5501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4258 YY= -81.7949 ZZ= -68.4206 XY= -0.0003 XZ= -1.7991 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2121 YY= -4.5811 ZZ= 8.7932 XY= -0.0003 XZ= -1.7991 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6053 YYY= -0.0011 ZZZ= 0.8657 XYY= -26.9242 XXY= 0.0007 XXZ= -10.7845 XZZ= 0.2123 YZZ= -0.0002 YYZ= -4.0868 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8694 YYYY= -844.9383 ZZZZ= -410.8838 XXXY= -0.0015 XXXZ= 8.2172 YYYX= -0.0020 YYYZ= 0.0015 ZZZX= 4.2194 ZZZY= -0.0004 XXYY= -374.7131 XXZZ= -253.6012 YYZZ= -189.1892 XXYZ= 0.0015 YYXZ= 0.9346 ZZXY= 0.0001 N-N= 8.141701142087D+02 E-N=-3.055693324421D+03 KE= 6.071046493897D+02 Exact polarizability: 125.192 0.001 122.749 4.413 0.000 86.866 Approx polarizability: 224.834 0.004 242.572 7.538 -0.001 134.569 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -448.5007 -13.9242 -11.7547 0.0004 0.0008 0.0013 Low frequencies --- 3.0691 53.3035 109.0912 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -448.5007 53.1877 109.0867 Red. masses -- 7.7838 4.6180 5.9089 Frc consts -- 0.9225 0.0077 0.0414 IR Inten -- 5.5113 0.4097 0.0647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.10 0.19 0.05 -0.07 0.01 0.04 2 1 0.11 0.03 0.17 0.18 0.15 0.11 -0.02 0.12 0.15 3 1 0.03 -0.01 -0.11 0.16 0.34 0.04 -0.07 -0.06 -0.04 4 6 -0.01 0.00 0.02 -0.10 0.19 -0.05 0.07 0.01 -0.04 5 1 0.03 0.01 -0.11 -0.16 0.34 -0.04 0.07 -0.06 0.04 6 1 0.11 -0.03 0.17 -0.18 0.15 -0.11 0.02 0.12 -0.15 7 6 -0.33 -0.09 0.18 0.10 0.04 0.11 -0.26 -0.02 0.11 8 1 -0.19 -0.07 0.10 0.17 0.04 0.21 -0.39 -0.03 0.14 9 6 0.02 -0.06 0.02 0.04 -0.09 0.07 -0.12 0.09 0.05 10 1 0.20 0.01 -0.15 0.07 -0.20 0.12 -0.21 0.12 0.09 11 6 0.02 0.06 0.02 -0.04 -0.09 -0.07 0.12 0.09 -0.05 12 1 0.20 -0.01 -0.15 -0.07 -0.20 -0.12 0.21 0.12 -0.09 13 6 -0.33 0.09 0.18 -0.11 0.04 -0.11 0.26 -0.02 -0.11 14 1 -0.19 0.07 0.10 -0.17 0.04 -0.21 0.39 -0.03 -0.14 15 6 0.04 0.01 -0.02 0.01 -0.05 -0.09 0.08 -0.03 -0.04 16 6 0.29 0.08 -0.24 -0.02 0.02 -0.03 0.05 -0.09 0.00 17 6 0.29 -0.08 -0.24 0.02 0.02 0.03 -0.05 -0.09 0.00 18 6 0.04 -0.01 -0.02 -0.01 -0.05 0.09 -0.08 -0.03 0.04 19 8 0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.02 0.00 20 1 -0.12 -0.07 0.04 -0.06 0.06 -0.04 -0.02 -0.12 0.05 21 1 -0.12 0.07 0.04 0.06 0.06 0.04 0.02 -0.12 -0.05 22 8 -0.02 0.00 0.01 0.02 -0.07 -0.19 0.24 0.01 -0.10 23 8 -0.02 0.00 0.01 -0.02 -0.07 0.19 -0.24 0.01 0.10 4 5 6 A A A Frequencies -- 135.7054 161.6005 181.6159 Red. masses -- 8.0307 6.4374 13.9088 Frc consts -- 0.0871 0.0990 0.2703 IR Inten -- 5.7004 0.2087 1.0023 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 -0.05 0.00 0.06 -0.06 0.11 0.00 0.00 2 1 0.28 0.00 -0.01 -0.13 0.02 -0.22 0.12 0.00 0.01 3 1 0.26 -0.01 -0.10 -0.06 0.05 0.07 0.11 0.01 -0.01 4 6 0.25 0.00 -0.05 0.00 0.06 0.06 0.11 0.00 0.00 5 1 0.26 0.01 -0.10 0.06 0.05 -0.07 0.11 -0.01 -0.01 6 1 0.28 0.00 -0.01 0.13 0.02 0.22 0.12 0.00 0.01 7 6 0.15 0.00 -0.03 0.19 0.14 -0.17 0.06 -0.01 0.01 8 1 0.17 0.01 -0.04 0.16 0.14 -0.17 0.05 -0.01 0.01 9 6 0.08 0.00 0.05 0.07 0.13 -0.08 0.05 0.00 0.03 10 1 0.02 0.00 0.09 0.12 0.16 -0.13 0.04 0.00 0.04 11 6 0.08 0.00 0.05 -0.07 0.13 0.08 0.05 0.00 0.03 12 1 0.02 0.00 0.09 -0.12 0.16 0.13 0.04 0.00 0.04 13 6 0.15 0.00 -0.03 -0.19 0.14 0.17 0.06 0.01 0.01 14 1 0.17 -0.01 -0.04 -0.16 0.14 0.17 0.05 0.01 0.01 15 6 -0.12 -0.01 -0.02 0.07 -0.08 0.07 -0.12 0.01 0.05 16 6 0.04 0.00 -0.18 -0.07 -0.18 0.10 0.01 0.00 -0.08 17 6 0.04 0.00 -0.18 0.07 -0.18 -0.10 0.01 0.00 -0.08 18 6 -0.12 0.01 -0.02 -0.07 -0.08 -0.07 -0.12 -0.01 0.05 19 8 -0.14 0.00 -0.01 0.00 -0.05 0.00 -0.58 0.00 0.52 20 1 0.05 -0.02 -0.17 0.07 -0.22 0.08 0.10 0.01 -0.12 21 1 0.05 0.02 -0.17 -0.07 -0.22 -0.08 0.10 -0.01 -0.12 22 8 -0.29 -0.02 0.18 0.21 -0.05 0.00 0.18 0.05 -0.25 23 8 -0.29 0.02 0.18 -0.21 -0.05 0.00 0.18 -0.05 -0.25 7 8 9 A A A Frequencies -- 223.4565 237.9351 364.2219 Red. masses -- 1.8671 3.7386 3.1225 Frc consts -- 0.0549 0.1247 0.2440 IR Inten -- 0.0025 2.1632 2.9990 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.02 -0.06 -0.12 0.00 0.15 -0.14 0.00 0.04 2 1 0.41 -0.22 0.10 -0.22 -0.02 0.04 -0.32 0.00 -0.15 3 1 0.32 0.14 -0.30 -0.16 0.01 0.27 -0.21 0.01 0.25 4 6 -0.16 -0.02 0.06 -0.12 0.00 0.15 -0.14 0.00 0.04 5 1 -0.32 0.14 0.30 -0.16 -0.01 0.27 -0.21 -0.01 0.25 6 1 -0.41 -0.22 -0.10 -0.22 0.02 0.04 -0.32 0.00 -0.15 7 6 -0.02 0.02 -0.02 0.07 0.00 0.09 0.11 0.02 -0.04 8 1 -0.07 0.01 -0.03 0.11 0.00 0.11 0.17 0.03 -0.08 9 6 -0.04 0.05 0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 10 1 -0.09 0.06 0.06 0.40 0.00 -0.20 -0.22 0.01 0.22 11 6 0.04 0.05 -0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 12 1 0.09 0.06 -0.06 0.40 0.00 -0.20 -0.22 -0.01 0.22 13 6 0.02 0.02 0.02 0.07 0.00 0.09 0.11 -0.02 -0.04 14 1 0.07 0.01 0.03 0.11 0.00 0.11 0.17 -0.03 -0.08 15 6 0.01 -0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 16 6 0.02 -0.02 -0.01 -0.03 0.00 -0.03 0.09 -0.01 -0.14 17 6 -0.02 -0.02 0.01 -0.03 0.00 -0.03 0.09 0.01 -0.14 18 6 -0.01 -0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 19 8 0.00 0.00 0.00 -0.03 0.00 -0.05 -0.05 0.00 -0.02 20 1 0.02 -0.02 -0.02 -0.06 -0.01 -0.01 0.11 0.00 -0.15 21 1 -0.02 -0.02 0.02 -0.06 0.01 -0.01 0.11 0.00 -0.15 22 8 0.00 -0.01 0.04 -0.07 -0.02 -0.06 0.04 0.02 0.05 23 8 0.00 -0.01 -0.04 -0.07 0.02 -0.06 0.04 -0.02 0.05 10 11 12 A A A Frequencies -- 406.8771 414.3045 527.9640 Red. masses -- 9.8424 5.9023 3.6643 Frc consts -- 0.9600 0.5969 0.6018 IR Inten -- 7.9820 0.1986 0.0283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 0.03 -0.10 0.04 0.03 -0.12 0.14 2 1 -0.12 0.01 -0.11 0.08 -0.12 0.08 0.12 -0.08 0.26 3 1 -0.08 0.00 0.08 0.07 -0.06 0.00 0.09 -0.06 0.06 4 6 -0.04 0.00 -0.03 -0.03 -0.10 -0.04 -0.03 -0.12 -0.14 5 1 -0.08 0.00 0.08 -0.07 -0.06 0.00 -0.09 -0.06 -0.06 6 1 -0.12 -0.01 -0.11 -0.08 -0.12 -0.08 -0.12 -0.08 -0.26 7 6 0.06 0.00 -0.05 0.02 -0.02 0.03 -0.01 0.01 0.14 8 1 0.12 0.01 -0.10 -0.07 -0.03 -0.01 -0.03 0.03 -0.07 9 6 -0.06 0.00 0.08 -0.07 0.00 0.10 0.21 0.13 -0.03 10 1 -0.18 0.01 0.15 -0.14 -0.04 0.18 0.48 0.07 -0.18 11 6 -0.06 0.00 0.08 0.07 0.00 -0.10 -0.21 0.13 0.03 12 1 -0.18 -0.01 0.15 0.14 -0.04 -0.18 -0.48 0.07 0.18 13 6 0.06 0.00 -0.05 -0.02 -0.02 -0.03 0.01 0.01 -0.14 14 1 0.12 -0.01 -0.10 0.07 -0.03 0.01 0.03 0.03 0.07 15 6 0.07 -0.02 0.10 -0.13 0.07 0.11 0.01 -0.01 0.02 16 6 0.18 0.03 0.09 -0.26 -0.02 0.26 0.02 0.01 0.01 17 6 0.18 -0.03 0.09 0.26 -0.02 -0.26 -0.02 0.01 -0.01 18 6 0.07 0.02 0.10 0.13 0.07 -0.11 -0.01 -0.01 -0.02 19 8 0.21 0.00 0.24 0.00 0.05 0.00 0.00 -0.01 0.00 20 1 0.24 -0.01 0.10 -0.22 -0.15 0.34 -0.03 -0.02 0.06 21 1 0.24 0.01 0.10 0.22 -0.15 -0.34 0.03 -0.02 -0.06 22 8 -0.26 -0.23 -0.26 -0.03 0.05 -0.13 0.01 -0.01 0.00 23 8 -0.26 0.23 -0.26 0.03 0.05 0.13 -0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 559.1762 592.3698 601.3715 Red. masses -- 3.5229 6.2089 4.8692 Frc consts -- 0.6490 1.2837 1.0375 IR Inten -- 0.1522 0.1998 10.0591 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.08 0.06 0.06 0.20 0.01 -0.02 0.01 2 1 -0.18 -0.07 -0.09 0.14 -0.12 0.20 -0.07 -0.01 -0.06 3 1 -0.06 -0.12 0.27 0.10 -0.04 -0.03 -0.03 -0.03 0.10 4 6 -0.01 -0.11 -0.08 0.06 -0.06 0.20 -0.01 -0.02 -0.01 5 1 0.06 -0.12 -0.27 0.10 0.04 -0.03 0.03 -0.03 -0.10 6 1 0.18 -0.07 0.09 0.14 0.12 0.20 0.07 -0.01 0.06 7 6 0.13 0.06 0.02 -0.01 0.33 0.02 0.05 0.02 -0.01 8 1 0.00 0.05 -0.07 -0.04 0.32 0.09 -0.04 0.01 0.00 9 6 -0.06 0.08 0.21 -0.15 0.03 -0.18 -0.02 0.04 0.07 10 1 -0.21 -0.04 0.39 -0.04 -0.22 -0.08 -0.10 0.00 0.16 11 6 0.06 0.08 -0.21 -0.15 -0.03 -0.18 0.02 0.04 -0.07 12 1 0.21 -0.04 -0.39 -0.04 0.22 -0.08 0.10 0.00 -0.16 13 6 -0.13 0.06 -0.02 -0.01 -0.33 0.02 -0.05 0.02 0.01 14 1 0.00 0.05 0.07 -0.04 -0.32 0.09 0.04 0.01 0.00 15 6 0.03 -0.04 -0.06 0.06 -0.07 -0.05 0.15 0.11 0.10 16 6 0.00 0.06 -0.06 0.05 -0.02 -0.04 0.21 -0.12 0.04 17 6 0.00 0.06 0.06 0.05 0.02 -0.04 -0.21 -0.12 -0.04 18 6 -0.03 -0.04 0.06 0.06 0.07 -0.05 -0.15 0.11 -0.10 19 8 0.00 -0.05 0.00 -0.04 0.00 0.02 0.00 0.13 0.00 20 1 -0.04 0.16 -0.13 0.07 0.02 -0.09 0.40 -0.33 0.13 21 1 0.04 0.16 0.13 0.07 -0.02 -0.09 -0.40 -0.33 -0.13 22 8 0.04 0.00 0.06 0.00 -0.09 0.02 -0.14 -0.06 -0.12 23 8 -0.04 0.00 -0.06 0.00 0.09 0.02 0.14 -0.06 0.12 16 17 18 A A A Frequencies -- 627.5865 708.6828 732.6076 Red. masses -- 9.6945 7.9189 5.8790 Frc consts -- 2.2497 2.3433 1.8591 IR Inten -- 3.0309 26.6676 5.3704 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.07 -0.01 0.00 -0.01 0.03 -0.01 0.02 2 1 0.00 -0.03 0.03 0.06 -0.01 0.05 -0.02 0.03 -0.02 3 1 0.01 -0.05 0.03 0.02 0.00 -0.09 -0.01 -0.06 0.06 4 6 0.02 -0.02 0.07 0.01 0.00 0.01 0.03 0.01 0.02 5 1 0.01 0.05 0.03 -0.02 0.00 0.09 -0.01 0.06 0.06 6 1 0.01 0.03 0.03 -0.06 -0.01 -0.05 -0.02 -0.03 -0.02 7 6 0.02 0.13 -0.01 -0.03 0.01 -0.01 0.00 0.04 -0.01 8 1 0.13 0.14 -0.05 0.16 0.04 -0.08 0.22 0.08 -0.15 9 6 -0.06 0.00 -0.03 -0.05 -0.04 -0.01 -0.04 -0.01 0.02 10 1 0.04 -0.07 -0.05 -0.07 -0.01 -0.01 0.23 0.01 -0.18 11 6 -0.06 0.00 -0.03 0.05 -0.04 0.01 -0.04 0.01 0.02 12 1 0.04 0.07 -0.05 0.07 -0.01 0.01 0.23 -0.01 -0.18 13 6 0.02 -0.13 -0.01 0.03 0.01 0.01 0.00 -0.04 -0.01 14 1 0.13 -0.14 -0.05 -0.16 0.04 0.08 0.22 -0.08 -0.15 15 6 -0.03 0.35 0.07 0.09 -0.04 0.28 -0.29 -0.07 0.28 16 6 0.00 0.05 -0.06 0.13 0.35 0.15 0.06 0.02 -0.07 17 6 0.00 -0.05 -0.06 -0.13 0.35 -0.15 0.06 -0.02 -0.07 18 6 -0.03 -0.35 0.07 -0.09 -0.04 -0.28 -0.29 0.07 0.28 19 8 0.21 0.00 0.12 0.00 -0.11 0.00 0.08 0.00 -0.19 20 1 0.25 -0.22 0.07 -0.01 0.28 0.26 0.30 0.01 -0.16 21 1 0.25 0.22 0.07 0.01 0.28 -0.26 0.30 -0.01 -0.16 22 8 -0.10 0.36 -0.08 0.10 -0.17 0.01 0.09 -0.03 -0.05 23 8 -0.10 -0.36 -0.08 -0.10 -0.17 -0.01 0.09 0.03 -0.05 19 20 21 A A A Frequencies -- 744.2894 764.9867 827.1690 Red. masses -- 1.1992 7.0347 1.3151 Frc consts -- 0.3914 2.4255 0.5302 IR Inten -- 54.3681 5.7054 9.2432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.04 -0.01 0.02 -0.05 -0.04 0.06 2 1 0.04 -0.01 0.03 0.05 0.00 0.12 0.24 -0.28 0.25 3 1 0.02 0.01 -0.07 0.01 -0.02 -0.14 0.15 0.21 -0.21 4 6 -0.01 0.01 -0.02 0.04 -0.01 -0.02 -0.05 0.04 0.06 5 1 0.02 -0.01 -0.07 -0.01 -0.02 0.14 0.15 -0.21 -0.21 6 1 0.04 0.01 0.03 -0.05 0.00 -0.12 0.24 0.28 0.25 7 6 0.00 0.02 0.00 -0.03 0.03 0.01 0.01 -0.06 -0.03 8 1 0.38 0.09 -0.23 0.14 0.05 -0.05 0.02 -0.06 -0.08 9 6 -0.05 -0.01 0.05 -0.04 -0.03 -0.03 -0.01 0.00 0.00 10 1 0.37 0.07 -0.30 0.06 0.02 -0.13 0.01 0.07 -0.07 11 6 -0.05 0.01 0.05 0.04 -0.03 0.03 -0.01 0.00 0.00 12 1 0.37 -0.07 -0.30 -0.06 0.02 0.13 0.01 -0.07 -0.07 13 6 0.00 -0.02 0.00 0.03 0.03 -0.01 0.01 0.06 -0.03 14 1 0.38 -0.09 -0.23 -0.14 0.05 0.05 0.02 0.06 -0.08 15 6 0.03 0.00 -0.03 0.36 0.04 -0.26 0.01 0.00 -0.01 16 6 -0.01 0.01 0.02 -0.12 0.03 0.18 -0.02 -0.02 -0.01 17 6 -0.01 -0.01 0.02 0.12 0.03 -0.18 -0.02 0.02 -0.01 18 6 0.03 0.00 -0.03 -0.36 0.04 0.26 0.01 0.00 -0.01 19 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 20 1 -0.19 -0.01 0.10 -0.30 0.07 0.23 0.32 0.08 -0.22 21 1 -0.19 0.01 0.10 0.30 0.07 -0.23 0.32 -0.08 -0.22 22 8 0.00 0.00 0.01 -0.07 -0.05 0.07 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.07 -0.05 -0.07 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 838.1932 838.6312 873.7376 Red. masses -- 2.4901 1.6049 1.4844 Frc consts -- 1.0307 0.6650 0.6677 IR Inten -- 0.5348 0.6095 8.0505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.16 -0.12 -0.03 -0.03 0.05 -0.02 -0.03 0.05 2 1 0.19 -0.13 0.04 0.07 -0.04 0.15 0.11 -0.18 0.12 3 1 0.08 0.42 -0.31 0.02 -0.03 -0.10 0.08 0.10 -0.08 4 6 -0.10 -0.16 -0.12 0.03 -0.03 -0.05 -0.02 0.03 0.05 5 1 0.08 -0.43 -0.31 -0.02 -0.03 0.10 0.08 -0.10 -0.08 6 1 0.19 0.13 0.04 -0.07 -0.04 -0.15 0.11 0.18 0.12 7 6 0.03 0.10 0.06 -0.02 0.08 0.01 0.01 -0.02 -0.04 8 1 0.01 0.08 0.27 0.50 0.17 -0.27 0.17 0.01 -0.16 9 6 0.05 0.01 0.05 -0.10 -0.04 0.01 0.02 -0.01 -0.04 10 1 0.02 -0.04 0.10 0.16 0.01 -0.20 -0.28 -0.04 0.19 11 6 0.05 -0.01 0.05 0.10 -0.04 -0.01 0.02 0.01 -0.04 12 1 0.02 0.04 0.11 -0.16 0.01 0.20 -0.28 0.04 0.19 13 6 0.03 -0.09 0.06 0.02 0.08 -0.01 0.01 0.02 -0.04 14 1 0.00 -0.08 0.27 -0.50 0.17 0.26 0.17 -0.01 -0.16 15 6 -0.02 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.01 0.02 16 6 0.01 0.00 0.00 0.04 -0.03 -0.03 0.07 0.02 0.04 17 6 0.01 0.00 0.00 -0.04 -0.03 0.03 0.07 -0.02 0.04 18 6 -0.02 0.00 0.02 0.04 -0.02 0.00 -0.03 -0.01 0.02 19 8 0.00 0.00 -0.01 0.00 0.04 0.00 -0.05 0.00 -0.06 20 1 -0.04 -0.03 0.04 -0.10 -0.08 0.07 -0.35 -0.10 0.30 21 1 -0.04 0.03 0.04 0.10 -0.08 -0.07 -0.35 0.10 0.30 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 25 26 27 A A A Frequencies -- 893.1414 897.7703 910.5029 Red. masses -- 3.7199 3.8610 2.7013 Frc consts -- 1.7483 1.8335 1.3194 IR Inten -- 2.8168 102.0853 17.1097 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 0.01 -0.01 -0.11 0.02 0.03 0.14 2 1 -0.05 0.10 -0.05 -0.08 -0.09 -0.24 0.06 0.16 0.24 3 1 -0.04 -0.07 0.02 -0.06 -0.12 -0.04 0.09 0.24 0.21 4 6 0.01 -0.02 -0.03 -0.01 -0.01 0.11 -0.02 0.03 -0.14 5 1 -0.04 0.07 0.02 0.06 -0.12 0.04 -0.09 0.24 -0.21 6 1 -0.05 -0.10 -0.05 0.08 -0.09 0.24 -0.06 0.16 -0.24 7 6 -0.02 0.01 0.03 0.00 0.04 0.04 0.02 -0.10 -0.08 8 1 -0.03 0.01 0.05 -0.09 0.02 0.13 -0.01 -0.10 -0.19 9 6 -0.02 0.00 0.02 0.06 0.00 0.03 -0.05 0.03 -0.04 10 1 0.12 0.01 -0.08 0.08 -0.12 0.10 -0.15 0.21 -0.10 11 6 -0.02 0.00 0.02 -0.06 0.00 -0.03 0.05 0.03 0.04 12 1 0.12 -0.01 -0.08 -0.08 -0.12 -0.10 0.15 0.21 0.10 13 6 -0.02 -0.01 0.03 0.00 0.04 -0.04 -0.02 -0.10 0.08 14 1 -0.03 -0.01 0.05 0.09 0.02 -0.13 0.01 -0.10 0.19 15 6 0.02 0.05 -0.05 -0.04 -0.12 -0.04 0.01 -0.05 0.01 16 6 0.15 0.01 0.19 0.01 0.03 -0.02 -0.06 0.01 -0.02 17 6 0.15 -0.01 0.19 -0.01 0.03 0.02 0.06 0.01 0.02 18 6 0.02 -0.05 -0.05 0.04 -0.12 0.04 -0.01 -0.05 -0.01 19 8 -0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.18 0.00 20 1 0.54 0.22 -0.10 -0.46 -0.01 0.18 0.16 0.18 -0.23 21 1 0.54 -0.22 -0.10 0.46 -0.01 -0.18 -0.16 0.18 0.23 22 8 -0.04 0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 23 8 -0.04 -0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 957.0423 981.1348 985.6649 Red. masses -- 1.4995 1.7819 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9258 8.9317 1.2088 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.02 0.01 0.03 -0.07 0.01 0.05 -0.01 2 1 -0.04 0.10 -0.03 -0.04 0.07 -0.12 -0.01 0.18 0.03 3 1 0.01 0.11 0.18 -0.03 0.04 0.05 -0.02 0.00 0.02 4 6 -0.04 0.02 -0.02 -0.01 0.03 0.07 0.01 -0.05 -0.01 5 1 -0.01 0.11 -0.18 0.03 0.04 -0.05 -0.02 0.00 0.02 6 1 0.04 0.10 0.03 0.04 0.07 0.12 -0.01 -0.18 0.03 7 6 0.01 -0.08 -0.04 0.00 -0.09 0.00 -0.04 -0.03 0.06 8 1 0.05 -0.06 -0.15 -0.02 -0.09 -0.05 0.52 0.06 -0.10 9 6 0.01 0.03 -0.01 -0.04 0.04 0.13 0.01 -0.04 -0.05 10 1 -0.12 0.11 0.03 0.54 0.12 -0.34 -0.23 -0.11 0.16 11 6 -0.01 0.03 0.01 0.04 0.04 -0.13 0.01 0.04 -0.05 12 1 0.12 0.11 -0.03 -0.54 0.12 0.34 -0.23 0.11 0.16 13 6 -0.01 -0.08 0.04 0.00 -0.09 0.00 -0.04 0.03 0.06 14 1 -0.05 -0.06 0.15 0.02 -0.09 0.05 0.52 -0.06 -0.10 15 6 -0.03 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 16 6 0.08 0.01 0.01 -0.01 0.00 0.01 -0.03 0.01 0.01 17 6 -0.08 0.01 -0.01 0.01 0.00 -0.01 -0.03 -0.01 0.01 18 6 0.03 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 19 8 0.00 -0.04 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 20 1 -0.42 -0.22 0.38 0.05 0.04 -0.04 0.12 0.17 -0.17 21 1 0.42 -0.22 -0.38 -0.05 0.04 0.04 0.12 -0.17 -0.17 22 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1023.5697 1026.6459 1054.1566 Red. masses -- 1.6776 2.5312 1.8296 Frc consts -- 1.0356 1.5719 1.1979 IR Inten -- 3.3610 5.1300 5.8470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.07 0.03 0.14 0.06 0.15 -0.01 -0.01 2 1 0.04 0.03 0.03 0.00 0.14 0.02 -0.22 0.06 -0.36 3 1 -0.03 0.02 -0.14 0.04 0.31 0.25 -0.04 -0.12 0.39 4 6 0.05 0.03 0.07 0.03 -0.14 0.06 -0.15 -0.01 0.01 5 1 0.03 0.02 0.14 0.04 -0.31 0.25 0.04 -0.12 -0.39 6 1 -0.04 0.03 -0.03 0.00 -0.14 0.02 0.22 0.06 0.36 7 6 -0.04 -0.08 0.04 0.06 -0.12 -0.03 -0.08 0.02 0.06 8 1 0.47 0.01 -0.29 0.03 -0.17 0.33 0.21 0.07 -0.11 9 6 0.08 0.06 0.04 -0.11 -0.09 -0.05 -0.02 -0.01 -0.05 10 1 -0.19 -0.03 0.29 0.08 -0.04 -0.24 -0.05 0.00 -0.03 11 6 -0.08 0.06 -0.04 -0.11 0.09 -0.05 0.02 -0.01 0.05 12 1 0.19 -0.03 -0.29 0.08 0.04 -0.24 0.05 0.00 0.03 13 6 0.04 -0.08 -0.04 0.06 0.12 -0.03 0.08 0.02 -0.06 14 1 -0.47 0.01 0.29 0.03 0.17 0.33 -0.21 0.07 0.11 15 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 16 6 -0.03 -0.01 0.00 0.02 -0.02 -0.01 -0.02 0.00 0.03 17 6 0.03 -0.01 0.00 0.02 0.02 -0.01 0.02 0.00 -0.03 18 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 19 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.08 0.06 -0.10 -0.05 -0.17 0.14 0.20 0.03 -0.07 21 1 -0.08 0.06 0.10 -0.05 0.17 0.14 -0.20 0.03 0.07 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1068.8447 1074.9264 1114.3609 Red. masses -- 1.2654 2.3387 1.7269 Frc consts -- 0.8517 1.5921 1.2635 IR Inten -- 9.0265 17.8958 0.9168 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 -0.03 0.00 0.00 0.02 0.11 0.05 2 1 -0.01 -0.06 -0.03 0.05 -0.02 0.07 0.01 0.27 0.11 3 1 0.02 0.09 0.06 0.01 0.04 -0.08 0.01 0.15 0.12 4 6 0.01 -0.02 0.02 0.03 0.00 0.00 0.02 -0.11 0.05 5 1 0.02 -0.09 0.06 -0.01 0.04 0.08 0.01 -0.15 0.12 6 1 -0.01 0.06 -0.03 -0.05 -0.02 -0.07 0.01 -0.27 0.11 7 6 0.01 0.00 -0.03 0.01 0.00 -0.01 -0.05 0.01 -0.06 8 1 -0.13 -0.02 0.03 -0.03 -0.01 -0.02 -0.08 0.04 -0.35 9 6 -0.01 -0.01 0.01 0.01 0.00 0.02 0.05 0.10 0.03 10 1 0.04 -0.02 -0.03 0.01 -0.02 0.04 -0.14 0.44 -0.07 11 6 -0.01 0.01 0.01 -0.01 0.00 -0.02 0.05 -0.10 0.03 12 1 0.04 0.02 -0.03 -0.01 -0.02 -0.04 -0.14 -0.44 -0.07 13 6 0.01 0.00 -0.03 -0.01 0.00 0.01 -0.05 -0.01 -0.06 14 1 -0.13 0.02 0.03 0.03 -0.01 0.02 -0.08 -0.04 -0.35 15 6 -0.03 -0.01 -0.01 -0.10 -0.08 -0.13 0.00 0.00 0.00 16 6 0.02 0.08 0.02 0.07 0.06 0.13 0.00 0.00 0.00 17 6 0.02 -0.08 0.02 -0.07 0.06 -0.13 0.00 0.00 0.00 18 6 -0.03 0.01 -0.01 0.10 -0.08 0.13 0.00 0.00 0.00 19 8 0.03 0.00 0.03 0.00 0.02 0.00 0.00 0.00 0.00 20 1 -0.29 0.56 -0.23 0.60 -0.20 0.14 0.01 -0.02 0.01 21 1 -0.29 -0.56 -0.23 -0.60 -0.20 -0.14 0.01 0.02 0.01 22 8 0.00 0.02 0.00 0.01 0.02 0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.4574 1186.6368 1233.3354 Red. masses -- 1.1873 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6782 2.1346 7.9161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.04 0.01 0.00 2 1 0.00 -0.11 -0.04 0.02 0.00 0.04 0.11 0.43 0.36 3 1 -0.01 -0.05 -0.04 -0.05 -0.27 -0.19 -0.06 -0.22 -0.21 4 6 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.04 -0.01 0.00 5 1 0.01 -0.05 0.04 -0.05 0.27 -0.19 -0.06 0.22 -0.21 6 1 0.00 -0.11 0.04 0.02 0.00 0.04 0.11 -0.43 0.36 7 6 0.05 -0.03 0.05 0.02 0.00 0.01 0.04 -0.01 -0.02 8 1 0.28 -0.05 0.47 0.16 -0.02 0.36 -0.12 -0.03 -0.05 9 6 -0.02 0.03 -0.02 -0.01 0.02 -0.01 0.00 -0.02 0.01 10 1 -0.17 0.35 -0.15 -0.18 0.40 -0.16 0.08 -0.19 0.07 11 6 0.02 0.03 0.02 -0.01 -0.02 -0.01 0.00 0.02 0.01 12 1 0.17 0.35 0.15 -0.18 -0.40 -0.16 0.08 0.19 0.07 13 6 -0.05 -0.03 -0.05 0.02 0.00 0.01 0.04 0.01 -0.02 14 1 -0.28 -0.05 -0.46 0.16 0.02 0.36 -0.12 0.03 -0.05 15 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 18 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 1 0.02 -0.02 0.01 -0.07 0.06 -0.02 -0.07 0.04 -0.02 21 1 -0.02 -0.02 -0.01 -0.07 -0.06 -0.02 -0.07 -0.04 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1267.6086 1288.9913 1317.1457 Red. masses -- 7.3460 1.0896 2.0472 Frc consts -- 6.9546 1.0667 2.0926 IR Inten -- 296.3125 1.8951 7.0170 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 0.05 0.00 -0.01 0.01 0.12 0.08 2 1 -0.02 -0.27 -0.16 0.04 0.48 0.21 -0.05 -0.28 -0.19 3 1 -0.01 -0.04 0.03 -0.07 -0.43 -0.16 -0.08 -0.42 -0.30 4 6 0.02 -0.03 0.02 -0.05 0.00 0.01 0.01 -0.12 0.08 5 1 -0.01 0.04 0.03 0.07 -0.43 0.15 -0.08 0.42 -0.30 6 1 -0.02 0.27 -0.16 -0.04 0.48 -0.21 -0.05 0.28 -0.19 7 6 -0.04 0.01 -0.04 0.02 0.00 -0.01 -0.05 -0.02 -0.10 8 1 0.10 0.02 0.08 0.00 -0.01 0.03 0.04 -0.01 -0.01 9 6 0.03 -0.02 0.01 0.00 0.00 0.01 0.05 -0.06 0.05 10 1 -0.03 0.03 0.02 -0.02 0.03 0.00 0.09 -0.14 0.09 11 6 0.03 0.02 0.01 0.00 0.00 -0.01 0.05 0.06 0.05 12 1 -0.03 -0.03 0.02 0.02 0.03 0.00 0.09 0.14 0.09 13 6 -0.04 -0.01 -0.04 -0.02 0.00 0.01 -0.05 0.02 -0.10 14 1 0.10 -0.02 0.08 0.00 -0.01 -0.03 0.04 0.01 -0.01 15 6 0.29 0.17 0.28 0.00 0.00 0.00 -0.02 -0.02 -0.04 16 6 -0.13 0.08 -0.10 0.00 0.00 -0.01 -0.01 0.03 0.02 17 6 -0.13 -0.08 -0.10 0.00 0.00 0.01 -0.01 -0.03 0.02 18 6 0.29 -0.17 0.28 0.00 0.00 0.00 -0.02 0.02 -0.04 19 8 -0.18 0.00 -0.18 0.00 0.00 0.00 0.01 0.00 0.02 20 1 -0.15 0.21 -0.21 0.01 -0.03 0.02 0.12 -0.08 0.06 21 1 -0.15 -0.21 -0.21 -0.01 -0.03 -0.02 0.12 0.08 0.06 22 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 23 8 -0.03 0.08 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1342.3258 1369.9575 1405.9487 Red. masses -- 1.7266 1.3203 1.5946 Frc consts -- 1.8330 1.4599 1.8571 IR Inten -- 1.3365 1.0246 2.1887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.08 0.06 -0.03 -0.05 -0.09 2 1 0.01 0.03 0.02 -0.04 -0.30 -0.18 0.05 0.19 0.11 3 1 -0.01 -0.04 -0.01 -0.06 -0.34 -0.23 0.01 0.24 0.14 4 6 0.00 0.00 0.00 -0.01 0.08 -0.06 0.03 -0.05 0.09 5 1 0.01 -0.04 0.01 0.06 -0.34 0.23 -0.01 0.24 -0.14 6 1 -0.01 0.03 -0.02 0.04 -0.30 0.18 -0.05 0.19 -0.11 7 6 0.01 0.00 0.00 0.02 -0.01 0.03 0.04 0.04 0.09 8 1 0.00 0.00 0.02 -0.16 -0.01 -0.29 -0.20 0.05 -0.30 9 6 0.01 0.00 0.00 0.02 -0.03 0.02 0.01 -0.06 0.00 10 1 -0.02 0.03 0.00 -0.11 0.24 -0.09 -0.20 0.38 -0.15 11 6 -0.01 0.00 0.00 -0.02 -0.03 -0.02 -0.01 -0.06 0.00 12 1 0.02 0.03 0.00 0.11 0.24 0.09 0.20 0.38 0.15 13 6 -0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.04 0.04 -0.09 14 1 0.00 0.00 -0.02 0.16 -0.01 0.29 0.20 0.05 0.30 15 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 0.58 -0.26 0.00 -0.01 0.00 0.02 0.00 -0.01 21 1 0.23 0.58 0.26 0.00 -0.01 0.00 -0.02 0.00 0.01 22 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.2650 1479.2752 1523.9906 Red. masses -- 2.9880 1.9504 1.1303 Frc consts -- 3.6013 2.5147 1.5467 IR Inten -- 19.7200 3.0464 8.9363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.01 -0.01 0.04 -0.02 -0.01 0.04 -0.04 2 1 0.02 0.23 0.16 0.00 -0.12 -0.09 0.35 -0.23 0.23 3 1 0.06 0.20 0.13 -0.05 -0.15 -0.14 -0.25 -0.22 0.38 4 6 -0.01 0.07 -0.01 -0.01 -0.04 -0.02 0.01 0.04 0.04 5 1 0.06 -0.20 0.13 -0.05 0.15 -0.14 0.25 -0.22 -0.38 6 1 0.02 -0.23 0.16 0.00 0.12 -0.09 -0.35 -0.23 -0.23 7 6 -0.01 0.06 -0.07 0.09 -0.01 0.13 0.02 -0.01 0.01 8 1 0.03 0.03 0.27 -0.30 -0.01 -0.44 -0.02 -0.01 -0.03 9 6 0.03 -0.07 0.02 -0.03 -0.08 -0.04 -0.03 0.02 -0.02 10 1 -0.07 0.10 -0.02 -0.18 0.20 -0.16 0.02 -0.09 0.02 11 6 0.03 0.07 0.02 -0.03 0.08 -0.04 0.03 0.02 0.02 12 1 -0.07 -0.10 -0.02 -0.18 -0.20 -0.16 -0.02 -0.09 -0.02 13 6 -0.01 -0.06 -0.07 0.09 0.01 0.13 -0.02 -0.01 -0.01 14 1 0.03 -0.03 0.27 -0.30 0.01 -0.44 0.02 -0.01 0.03 15 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 0.25 0.00 -0.01 0.08 -0.01 0.00 0.00 0.00 17 6 -0.05 -0.25 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 18 6 -0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.32 -0.17 0.22 0.07 -0.03 0.06 0.00 0.00 0.00 21 1 0.32 0.17 0.22 0.07 0.03 0.06 0.00 0.00 0.00 22 8 0.02 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.02 0.02 0.01 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.6930 1557.5804 1589.3834 Red. masses -- 1.8623 1.6764 3.1804 Frc consts -- 2.5877 2.3963 4.7336 IR Inten -- 8.6052 0.7823 10.4980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.04 0.01 0.00 0.05 -0.02 0.00 -0.02 2 1 0.31 -0.26 0.18 -0.32 0.15 -0.25 -0.15 0.10 -0.11 3 1 -0.23 -0.24 0.31 0.21 0.13 -0.42 0.09 0.04 -0.28 4 6 -0.01 -0.05 -0.04 0.01 0.00 0.05 0.02 0.00 0.02 5 1 -0.23 0.24 0.31 0.21 -0.13 -0.42 -0.09 0.04 0.28 6 1 0.31 0.26 0.18 -0.32 -0.15 -0.25 0.15 0.10 0.11 7 6 0.02 -0.05 0.02 0.03 -0.05 0.03 0.13 -0.07 0.15 8 1 0.06 -0.05 0.02 0.04 -0.06 0.02 -0.13 -0.09 -0.23 9 6 -0.04 0.15 -0.03 -0.04 0.13 -0.03 -0.14 0.11 -0.14 10 1 0.12 -0.15 0.08 0.10 -0.13 0.06 0.09 -0.42 0.04 11 6 -0.04 -0.15 -0.03 -0.04 -0.13 -0.03 0.14 0.11 0.14 12 1 0.12 0.15 0.08 0.10 0.13 0.06 -0.09 -0.42 -0.04 13 6 0.02 0.05 0.02 0.03 0.05 0.03 -0.13 -0.07 -0.15 14 1 0.06 0.05 0.02 0.04 0.06 0.02 0.13 -0.09 0.23 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.08 -0.01 0.00 0.07 -0.01 0.01 0.00 0.00 17 6 0.00 -0.08 -0.01 0.00 -0.07 -0.01 -0.01 0.00 0.00 18 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 -0.03 0.08 0.02 -0.02 0.06 -0.02 0.01 0.00 21 1 0.04 0.03 0.08 0.02 0.02 0.06 0.02 0.01 0.00 22 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.9025 1905.2541 3035.2708 Red. masses -- 12.7125 12.5294 1.0748 Frc consts -- 25.5488 26.7970 5.8340 IR Inten -- 555.1327 253.6543 11.6349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 2 1 0.02 0.00 0.02 0.01 0.02 0.01 0.48 0.22 -0.45 3 1 -0.01 0.02 0.03 0.01 0.03 0.02 -0.11 0.04 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.04 5 1 0.01 0.02 -0.03 0.01 -0.03 0.02 0.11 0.04 0.02 6 1 -0.02 0.00 -0.02 0.01 -0.02 0.01 -0.48 0.22 0.45 7 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.04 0.00 0.00 -0.03 0.00 0.01 0.00 -0.01 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.04 0.00 0.00 -0.03 0.00 0.01 0.00 -0.01 0.00 15 6 -0.23 0.50 -0.17 -0.21 0.53 -0.15 0.00 0.00 0.00 16 6 0.03 -0.05 0.03 0.03 -0.04 0.02 0.00 0.00 0.00 17 6 -0.03 -0.05 -0.03 0.03 0.04 0.02 0.00 0.00 0.00 18 6 0.23 0.50 0.17 -0.21 -0.53 -0.15 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.03 0.00 0.03 0.00 0.00 0.00 20 1 -0.04 0.11 -0.05 -0.06 0.12 -0.03 0.00 0.00 0.00 21 1 0.04 0.11 0.05 -0.06 -0.12 -0.03 0.00 0.00 0.00 22 8 0.13 -0.34 0.09 0.12 -0.32 0.08 0.00 0.00 0.00 23 8 -0.13 -0.34 -0.09 0.12 0.32 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4302 3102.2433 3115.5180 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1823 6.2505 IR Inten -- 28.7449 3.3898 9.6813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 -0.06 0.02 -0.01 -0.06 0.02 -0.01 2 1 0.47 0.21 -0.44 0.06 0.04 -0.07 0.11 0.06 -0.12 3 1 -0.17 0.06 -0.04 0.62 -0.25 0.21 0.60 -0.25 0.21 4 6 -0.03 0.02 0.04 0.06 0.02 0.01 -0.06 -0.02 -0.01 5 1 -0.17 -0.06 -0.04 -0.61 -0.25 -0.21 0.60 0.25 0.21 6 1 0.47 -0.21 -0.44 -0.06 0.04 0.07 0.11 -0.06 -0.12 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7150 3184.7931 3195.2539 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4397 6.5046 6.5729 IR Inten -- 1.0189 7.2253 15.7553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 1 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 7 6 0.00 0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 8 1 0.03 -0.29 -0.03 -0.06 0.50 0.05 -0.08 0.63 0.06 9 6 -0.03 -0.03 -0.04 0.02 0.02 0.03 -0.01 -0.01 -0.02 10 1 0.32 0.32 0.46 -0.24 -0.24 -0.35 0.14 0.14 0.21 11 6 0.03 -0.03 0.04 0.02 -0.02 0.03 0.01 -0.01 0.02 12 1 -0.32 0.32 -0.46 -0.24 0.24 -0.34 -0.15 0.14 -0.21 13 6 0.00 0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 14 1 -0.03 -0.29 0.03 -0.06 -0.50 0.05 0.08 0.63 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.7702 3266.1777 3279.3012 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6270 6.8491 6.9618 IR Inten -- 13.3777 1.4663 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 0.48 0.05 0.00 0.01 0.00 0.00 0.01 0.00 9 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.25 0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.25 -0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 -0.48 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 17 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.20 0.42 0.53 0.20 0.42 0.53 21 1 0.00 0.00 0.00 -0.20 0.42 -0.53 0.20 -0.42 0.53 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.132842104.258452731.85653 X 1.00000 0.00000 -0.00014 Y 0.00000 1.00000 0.00000 Z 0.00014 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19588 0.85766 0.66063 1 imaginary frequencies ignored. Zero-point vibrational energy 475998.5 (Joules/Mol) 113.76638 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.53 156.95 195.25 232.51 261.30 (Kelvin) 321.50 342.34 524.03 585.40 596.09 759.62 804.53 852.29 865.24 902.96 1019.64 1054.06 1070.87 1100.64 1190.11 1205.97 1206.60 1257.11 1285.03 1291.69 1310.01 1376.97 1411.63 1418.15 1472.69 1477.11 1516.69 1537.83 1546.58 1603.31 1699.85 1707.30 1774.49 1823.80 1854.57 1895.08 1931.31 1971.06 2022.84 2057.83 2128.34 2192.68 2209.52 2241.01 2286.77 2657.28 2741.23 4367.07 4391.76 4463.43 4482.53 4566.26 4582.20 4597.25 4606.63 4699.30 4718.18 Zero-point correction= 0.181298 (Hartree/Particle) Thermal correction to Energy= 0.191649 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498013 Sum of electronic and thermal Energies= -612.487662 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.072 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.484 34.844 28.094 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192156D-66 -66.716345 -153.620062 Total V=0 0.473034D+17 16.674893 38.395359 Vib (Bot) 0.195142D-80 -80.709649 -185.840836 Vib (Bot) 1 0.388543D+01 0.589439 1.357234 Vib (Bot) 2 0.187788D+01 0.273667 0.630142 Vib (Bot) 3 0.150007D+01 0.176112 0.405513 Vib (Bot) 4 0.125040D+01 0.097050 0.223466 Vib (Bot) 5 0.110529D+01 0.043477 0.100109 Vib (Bot) 6 0.883909D+00 -0.053592 -0.123401 Vib (Bot) 7 0.824867D+00 -0.083616 -0.192534 Vib (Bot) 8 0.501819D+00 -0.299453 -0.689516 Vib (Bot) 9 0.435843D+00 -0.360670 -0.830473 Vib (Bot) 10 0.425655D+00 -0.370942 -0.854126 Vib (Bot) 11 0.303491D+00 -0.517855 -1.192405 Vib (Bot) 12 0.278172D+00 -0.555687 -1.279516 Vib (Bot) 13 0.254048D+00 -0.595084 -1.370232 Vib (Bot) 14 0.247948D+00 -0.605639 -1.394535 Vib (V=0) 0.480384D+03 2.681588 6.174585 Vib (V=0) 1 0.441747D+01 0.645174 1.485567 Vib (V=0) 2 0.244330D+01 0.387977 0.893351 Vib (V=0) 3 0.208121D+01 0.318315 0.732948 Vib (V=0) 4 0.184667D+01 0.266388 0.613381 Vib (V=0) 5 0.171312D+01 0.233789 0.538318 Vib (V=0) 6 0.151553D+01 0.180564 0.415763 Vib (V=0) 7 0.146457D+01 0.165712 0.381565 Vib (V=0) 8 0.120839D+01 0.082209 0.189292 Vib (V=0) 9 0.116329D+01 0.065690 0.151256 Vib (V=0) 10 0.115664D+01 0.063200 0.145523 Vib (V=0) 11 0.108490D+01 0.035389 0.081487 Vib (V=0) 12 0.107217D+01 0.030264 0.069686 Vib (V=0) 13 0.106084D+01 0.025649 0.059060 Vib (V=0) 14 0.105810D+01 0.024528 0.056477 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105436D+07 6.022989 13.868444 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000860 -0.000002099 -0.000000085 2 1 -0.000002342 0.000000583 -0.000001177 3 1 -0.000002359 0.000000716 -0.000001195 4 6 -0.000003375 -0.000000466 -0.000002655 5 1 -0.000001523 -0.000000313 0.000002795 6 1 -0.000002486 0.000000343 -0.000001950 7 6 -0.000001311 0.000001807 -0.000003299 8 1 -0.000000331 -0.000000492 -0.000000549 9 6 0.000001262 -0.000000846 0.000000182 10 1 0.000000920 -0.000000265 -0.000002454 11 6 0.000000092 -0.000001100 -0.000004708 12 1 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A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 3 hours 15 minutes 33.4 seconds. File lengths (MBytes): RWF= 144 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 13:51:38 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ----------------------------------------- mal_anhyd_diene_TS_freeze_opt_part_2_631G ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9817309178,-0.7738703841,1.4629034592 H,0,-1.7124207966,-1.1343225812,2.1988505575 H,0,-0.0177254731,-1.1722316304,1.7912318608 C,0,-0.9881046665,0.7844785391,1.4546214191 H,0,-0.0273645688,1.1941903178,1.7785078416 H,0,-1.7216531572,1.1467400421,2.1868269841 C,0,-1.3851245464,-1.3706947433,0.1306561384 H,0,-1.2569770102,-2.4458202108,0.0293977084 C,0,-2.3282082878,-0.7131972585,-0.653128238 H,0,-2.8806575284,-1.2575842773,-1.4157105762 C,0,-2.3340260661,0.6902155711,-0.660553401 H,0,-2.8909592507,1.2219007831,-1.4288164025 C,0,-1.3964470124,1.3637647785,0.1161585269 H,0,-1.277187343,2.4387790951,0.0034843521 C,0,1.503229348,-1.1321928025,-0.2297206054 C,0,0.4085498407,-0.70169759,-1.1269670055 C,0,0.4028820996,0.6961760121,-1.134321064 C,0,1.4939954772,1.1449399592,-0.2416972765 O,0,2.0616844435,0.011751279,0.3533695915 H,0,0.1056828498,-1.3479408154,-1.9377092927 H,0,0.0948163447,1.3313722161,-1.9518059288 O,0,1.9043435102,-2.2332708299,0.0383801426 O,0,1.8861711114,2.2519875001,0.0148033986 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0979 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0935 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5584 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5145 calculate D2E/DX2 analytically ! ! R5 R(1,15) 3.0279 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.9403 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.5297 calculate D2E/DX2 analytically ! ! R8 R(3,19) 2.7916 calculate D2E/DX2 analytically ! ! R9 R(3,22) 2.8094 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0935 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0979 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.5145 calculate D2E/DX2 analytically ! ! R13 R(4,17) 2.9403 calculate D2E/DX2 analytically ! ! R14 R(4,18) 3.0279 calculate D2E/DX2 analytically ! ! R15 R(5,18) 2.5295 calculate D2E/DX2 analytically ! ! R16 R(5,19) 2.7916 calculate D2E/DX2 analytically ! ! R17 R(5,23) 2.8091 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.0875 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.3914 calculate D2E/DX2 analytically ! ! R20 R(7,15) 2.9205 calculate D2E/DX2 analytically ! ! R21 R(7,16) 2.2905 calculate D2E/DX2 analytically ! ! R22 R(7,20) 2.5497 calculate D2E/DX2 analytically ! ! R23 R(8,16) 2.6745 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0877 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.4034 calculate D2E/DX2 analytically ! ! R26 R(9,16) 2.7775 calculate D2E/DX2 analytically ! ! R27 R(9,20) 2.8243 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.0877 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.3914 calculate D2E/DX2 analytically ! ! R30 R(11,17) 2.7776 calculate D2E/DX2 analytically ! ! R31 R(11,21) 2.8245 calculate D2E/DX2 analytically ! ! R32 R(13,14) 1.0875 calculate D2E/DX2 analytically ! ! R33 R(13,17) 2.2906 calculate D2E/DX2 analytically ! ! R34 R(13,18) 2.9207 calculate D2E/DX2 analytically ! ! R35 R(13,21) 2.5498 calculate D2E/DX2 analytically ! ! R36 R(14,17) 2.6747 calculate D2E/DX2 analytically ! ! R37 R(15,16) 1.4794 calculate D2E/DX2 analytically ! ! R38 R(15,19) 1.4002 calculate D2E/DX2 analytically ! ! R39 R(15,22) 1.2021 calculate D2E/DX2 analytically ! ! R40 R(16,17) 1.3979 calculate D2E/DX2 analytically ! ! R41 R(16,20) 1.0801 calculate D2E/DX2 analytically ! ! R42 R(17,18) 1.4794 calculate D2E/DX2 analytically ! ! R43 R(17,21) 1.0801 calculate D2E/DX2 analytically ! ! R44 R(18,19) 1.4002 calculate D2E/DX2 analytically ! ! R45 R(18,23) 1.2021 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.4166 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.2162 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 106.4391 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 151.8876 calculate D2E/DX2 analytically ! ! A5 A(2,1,16) 155.9438 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 111.6838 calculate D2E/DX2 analytically ! ! A7 A(3,1,7) 110.8154 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 81.7539 calculate D2E/DX2 analytically ! ! A9 A(4,1,7) 112.8483 calculate D2E/DX2 analytically ! ! A10 A(4,1,15) 96.8183 calculate D2E/DX2 analytically ! ! A11 A(4,1,16) 88.4361 calculate D2E/DX2 analytically ! ! A12 A(1,3,19) 110.3344 calculate D2E/DX2 analytically ! ! A13 A(1,3,22) 123.5991 calculate D2E/DX2 analytically ! ! A14 A(19,3,22) 47.8717 calculate D2E/DX2 analytically ! ! A15 A(1,4,5) 111.6846 calculate D2E/DX2 analytically ! ! A16 A(1,4,6) 109.216 calculate D2E/DX2 analytically ! ! A17 A(1,4,13) 112.8473 calculate D2E/DX2 analytically ! ! A18 A(1,4,17) 88.4364 calculate D2E/DX2 analytically ! ! A19 A(1,4,18) 96.8152 calculate D2E/DX2 analytically ! ! A20 A(5,4,6) 105.4171 calculate D2E/DX2 analytically ! ! A21 A(5,4,13) 110.8134 calculate D2E/DX2 analytically ! ! A22 A(5,4,17) 81.7444 calculate D2E/DX2 analytically ! ! A23 A(6,4,13) 106.4412 calculate D2E/DX2 analytically ! ! A24 A(6,4,17) 155.9499 calculate D2E/DX2 analytically ! ! A25 A(6,4,18) 151.8868 calculate D2E/DX2 analytically ! ! A26 A(4,5,19) 110.3379 calculate D2E/DX2 analytically ! ! A27 A(4,5,23) 123.6141 calculate D2E/DX2 analytically ! ! A28 A(19,5,23) 47.8738 calculate D2E/DX2 analytically ! ! A29 A(1,7,8) 116.1113 calculate D2E/DX2 analytically ! ! A30 A(1,7,9) 119.3288 calculate D2E/DX2 analytically ! ! A31 A(1,7,20) 123.6642 calculate D2E/DX2 analytically ! ! A32 A(8,7,9) 119.6434 calculate D2E/DX2 analytically ! ! A33 A(8,7,15) 87.2892 calculate D2E/DX2 analytically ! ! A34 A(8,7,20) 82.2059 calculate D2E/DX2 analytically ! ! A35 A(9,7,15) 124.2101 calculate D2E/DX2 analytically ! ! A36 A(15,7,20) 47.228 calculate D2E/DX2 analytically ! ! A37 A(7,9,10) 120.1774 calculate D2E/DX2 analytically ! ! A38 A(7,9,11) 118.5757 calculate D2E/DX2 analytically ! ! A39 A(10,9,11) 119.6479 calculate D2E/DX2 analytically ! ! A40 A(10,9,16) 112.5148 calculate D2E/DX2 analytically ! ! A41 A(10,9,20) 90.3629 calculate D2E/DX2 analytically ! ! A42 A(11,9,16) 89.9451 calculate D2E/DX2 analytically ! ! A43 A(11,9,20) 103.0559 calculate D2E/DX2 analytically ! ! A44 A(9,11,12) 119.6476 calculate D2E/DX2 analytically ! ! A45 A(9,11,13) 118.5758 calculate D2E/DX2 analytically ! ! A46 A(9,11,17) 89.9406 calculate D2E/DX2 analytically ! ! A47 A(9,11,21) 103.0528 calculate D2E/DX2 analytically ! ! A48 A(12,11,13) 120.1775 calculate D2E/DX2 analytically ! ! A49 A(12,11,17) 112.5197 calculate D2E/DX2 analytically ! ! A50 A(12,11,21) 90.369 calculate D2E/DX2 analytically ! ! A51 A(4,13,11) 119.3308 calculate D2E/DX2 analytically ! ! A52 A(4,13,14) 116.1107 calculate D2E/DX2 analytically ! ! A53 A(4,13,21) 123.6559 calculate D2E/DX2 analytically ! ! A54 A(11,13,14) 119.6432 calculate D2E/DX2 analytically ! ! A55 A(11,13,18) 124.2073 calculate D2E/DX2 analytically ! ! A56 A(14,13,18) 87.2968 calculate D2E/DX2 analytically ! ! A57 A(14,13,21) 82.2058 calculate D2E/DX2 analytically ! ! A58 A(18,13,21) 47.2252 calculate D2E/DX2 analytically ! ! A59 A(1,15,19) 89.8768 calculate D2E/DX2 analytically ! ! A60 A(1,15,22) 104.925 calculate D2E/DX2 analytically ! ! A61 A(3,15,7) 46.0122 calculate D2E/DX2 analytically ! ! A62 A(3,15,16) 92.5357 calculate D2E/DX2 analytically ! ! A63 A(7,15,19) 114.1917 calculate D2E/DX2 analytically ! ! A64 A(7,15,22) 103.1602 calculate D2E/DX2 analytically ! ! A65 A(16,15,19) 108.0561 calculate D2E/DX2 analytically ! ! A66 A(16,15,22) 130.4417 calculate D2E/DX2 analytically ! ! A67 A(19,15,22) 121.4908 calculate D2E/DX2 analytically ! ! A68 A(1,16,8) 46.2681 calculate D2E/DX2 analytically ! ! A69 A(1,16,9) 51.9562 calculate D2E/DX2 analytically ! ! A70 A(1,16,17) 91.5622 calculate D2E/DX2 analytically ! ! A71 A(1,16,20) 120.922 calculate D2E/DX2 analytically ! ! A72 A(7,16,17) 106.9646 calculate D2E/DX2 analytically ! ! A73 A(8,16,9) 46.365 calculate D2E/DX2 analytically ! ! A74 A(8,16,15) 90.5045 calculate D2E/DX2 analytically ! ! A75 A(8,16,17) 130.6818 calculate D2E/DX2 analytically ! ! A76 A(8,16,20) 76.0985 calculate D2E/DX2 analytically ! ! A77 A(9,16,15) 128.639 calculate D2E/DX2 analytically ! ! A78 A(9,16,17) 90.0597 calculate D2E/DX2 analytically ! ! A79 A(15,16,17) 107.2878 calculate D2E/DX2 analytically ! ! A80 A(15,16,20) 119.249 calculate D2E/DX2 analytically ! ! A81 A(17,16,20) 126.3849 calculate D2E/DX2 analytically ! ! A82 A(4,17,11) 51.956 calculate D2E/DX2 analytically ! ! A83 A(4,17,14) 46.2674 calculate D2E/DX2 analytically ! ! A84 A(4,17,16) 91.5654 calculate D2E/DX2 analytically ! ! A85 A(4,17,21) 120.9185 calculate D2E/DX2 analytically ! ! A86 A(11,17,14) 46.3625 calculate D2E/DX2 analytically ! ! A87 A(11,17,16) 90.0545 calculate D2E/DX2 analytically ! ! A88 A(11,17,18) 128.6422 calculate D2E/DX2 analytically ! ! A89 A(13,17,16) 106.9628 calculate D2E/DX2 analytically ! ! A90 A(14,17,16) 130.6785 calculate D2E/DX2 analytically ! ! A91 A(14,17,18) 90.514 calculate D2E/DX2 analytically ! ! A92 A(14,17,21) 76.0936 calculate D2E/DX2 analytically ! ! A93 A(16,17,18) 107.2875 calculate D2E/DX2 analytically ! ! A94 A(16,17,21) 126.3847 calculate D2E/DX2 analytically ! ! A95 A(18,17,21) 119.2497 calculate D2E/DX2 analytically ! ! A96 A(4,18,19) 89.8806 calculate D2E/DX2 analytically ! ! A97 A(4,18,23) 104.9228 calculate D2E/DX2 analytically ! ! A98 A(5,18,13) 46.0098 calculate D2E/DX2 analytically ! ! A99 A(5,18,17) 92.5334 calculate D2E/DX2 analytically ! ! A100 A(13,18,19) 114.1924 calculate D2E/DX2 analytically ! ! A101 A(13,18,23) 103.1623 calculate D2E/DX2 analytically ! ! A102 A(17,18,19) 108.0563 calculate D2E/DX2 analytically ! ! A103 A(17,18,23) 130.4424 calculate D2E/DX2 analytically ! ! A104 A(19,18,23) 121.49 calculate D2E/DX2 analytically ! ! A105 A(3,19,5) 50.1558 calculate D2E/DX2 analytically ! ! A106 A(3,19,18) 105.0786 calculate D2E/DX2 analytically ! ! A107 A(5,19,15) 105.0808 calculate D2E/DX2 analytically ! ! A108 A(15,19,18) 108.8155 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,19) -169.1673 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,22) 138.6142 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,19) -50.6734 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,22) -102.8919 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,19) 76.0679 calculate D2E/DX2 analytically ! ! D6 D(7,1,3,22) 23.8494 calculate D2E/DX2 analytically ! ! D7 D(16,1,3,19) 34.3182 calculate D2E/DX2 analytically ! ! D8 D(16,1,3,22) -17.9003 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,5) 116.2116 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 0.0077 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,13) -118.1633 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,17) -163.311 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,18) 169.2308 calculate D2E/DX2 analytically ! ! D14 D(3,1,4,5) 0.0086 calculate D2E/DX2 analytically ! ! D15 D(3,1,4,6) -116.1953 calculate D2E/DX2 analytically ! ! D16 D(3,1,4,13) 125.6337 calculate D2E/DX2 analytically ! ! D17 D(3,1,4,17) 80.486 calculate D2E/DX2 analytically ! ! D18 D(3,1,4,18) 53.0278 calculate D2E/DX2 analytically ! ! D19 D(7,1,4,5) -125.6193 calculate D2E/DX2 analytically ! ! D20 D(7,1,4,6) 118.1769 calculate D2E/DX2 analytically ! ! D21 D(7,1,4,13) 0.0059 calculate D2E/DX2 analytically ! ! D22 D(7,1,4,17) -45.1418 calculate D2E/DX2 analytically ! ! D23 D(7,1,4,18) -72.6 calculate D2E/DX2 analytically ! ! D24 D(15,1,4,5) -53.0221 calculate D2E/DX2 analytically ! ! D25 D(15,1,4,6) -169.2259 calculate D2E/DX2 analytically ! ! D26 D(15,1,4,13) 72.6031 calculate D2E/DX2 analytically ! ! D27 D(15,1,4,17) 27.4554 calculate D2E/DX2 analytically ! ! D28 D(15,1,4,18) -0.0028 calculate D2E/DX2 analytically ! ! D29 D(16,1,4,5) -80.479 calculate D2E/DX2 analytically ! ! D30 D(16,1,4,6) 163.3171 calculate D2E/DX2 analytically ! ! D31 D(16,1,4,13) 45.1461 calculate D2E/DX2 analytically ! ! D32 D(16,1,4,17) -0.0015 calculate D2E/DX2 analytically ! ! D33 D(16,1,4,18) -27.4598 calculate D2E/DX2 analytically ! ! D34 D(2,1,7,8) -69.0249 calculate D2E/DX2 analytically ! ! D35 D(2,1,7,9) 86.0928 calculate D2E/DX2 analytically ! ! D36 D(2,1,7,20) -167.3612 calculate D2E/DX2 analytically ! ! D37 D(3,1,7,8) 45.0978 calculate D2E/DX2 analytically ! ! D38 D(3,1,7,9) -159.7845 calculate D2E/DX2 analytically ! ! D39 D(3,1,7,20) -53.2385 calculate D2E/DX2 analytically ! ! D40 D(4,1,7,8) 171.1929 calculate D2E/DX2 analytically ! ! D41 D(4,1,7,9) -33.6894 calculate D2E/DX2 analytically ! ! D42 D(4,1,7,20) 72.8566 calculate D2E/DX2 analytically ! ! D43 D(2,1,15,19) -122.9683 calculate D2E/DX2 analytically ! ! D44 D(2,1,15,22) -0.2827 calculate D2E/DX2 analytically ! ! D45 D(4,1,15,19) 35.0473 calculate D2E/DX2 analytically ! ! D46 D(4,1,15,22) 157.7329 calculate D2E/DX2 analytically ! ! D47 D(2,1,16,8) -12.9098 calculate D2E/DX2 analytically ! ! D48 D(2,1,16,9) 49.4443 calculate D2E/DX2 analytically ! ! D49 D(2,1,16,17) 138.2974 calculate D2E/DX2 analytically ! ! D50 D(2,1,16,20) 3.2181 calculate D2E/DX2 analytically ! ! D51 D(3,1,16,8) 96.6209 calculate D2E/DX2 analytically ! ! D52 D(3,1,16,9) 158.975 calculate D2E/DX2 analytically ! ! D53 D(3,1,16,17) -112.1719 calculate D2E/DX2 analytically ! ! D54 D(3,1,16,20) 112.7488 calculate D2E/DX2 analytically ! ! D55 D(4,1,16,8) -151.2039 calculate D2E/DX2 analytically ! ! D56 D(4,1,16,9) -88.8498 calculate D2E/DX2 analytically ! ! D57 D(4,1,16,17) 0.0033 calculate D2E/DX2 analytically ! ! D58 D(4,1,16,20) -135.076 calculate D2E/DX2 analytically ! ! D59 D(1,3,19,5) 52.5205 calculate D2E/DX2 analytically ! ! D60 D(1,3,19,18) 16.0165 calculate D2E/DX2 analytically ! ! D61 D(22,3,19,5) 169.9431 calculate D2E/DX2 analytically ! ! D62 D(22,3,19,18) 133.4391 calculate D2E/DX2 analytically ! ! D63 D(1,4,5,19) 50.6614 calculate D2E/DX2 analytically ! ! D64 D(1,4,5,23) 102.8837 calculate D2E/DX2 analytically ! ! D65 D(6,4,5,19) 169.1557 calculate D2E/DX2 analytically ! ! D66 D(6,4,5,23) -138.622 calculate D2E/DX2 analytically ! ! D67 D(13,4,5,19) -76.0778 calculate D2E/DX2 analytically ! ! D68 D(13,4,5,23) -23.8555 calculate D2E/DX2 analytically ! ! D69 D(17,4,5,19) -34.3265 calculate D2E/DX2 analytically ! ! D70 D(17,4,5,23) 17.8958 calculate D2E/DX2 analytically ! ! D71 D(1,4,13,11) 33.6812 calculate D2E/DX2 analytically ! ! D72 D(1,4,13,14) -171.198 calculate D2E/DX2 analytically ! ! D73 D(1,4,13,21) -72.8672 calculate D2E/DX2 analytically ! ! D74 D(5,4,13,11) 159.775 calculate D2E/DX2 analytically ! ! D75 D(5,4,13,14) -45.1042 calculate D2E/DX2 analytically ! ! D76 D(5,4,13,21) 53.2266 calculate D2E/DX2 analytically ! ! D77 D(6,4,13,11) -86.1015 calculate D2E/DX2 analytically ! ! D78 D(6,4,13,14) 69.0193 calculate D2E/DX2 analytically ! ! D79 D(6,4,13,21) 167.3501 calculate D2E/DX2 analytically ! ! D80 D(1,4,17,11) 88.8472 calculate D2E/DX2 analytically ! ! D81 D(1,4,17,14) 151.1981 calculate D2E/DX2 analytically ! ! D82 D(1,4,17,16) 0.0033 calculate D2E/DX2 analytically ! ! D83 D(1,4,17,21) 135.0827 calculate D2E/DX2 analytically ! ! D84 D(5,4,17,11) -158.976 calculate D2E/DX2 analytically ! ! D85 D(5,4,17,14) -96.6252 calculate D2E/DX2 analytically ! ! D86 D(5,4,17,16) 112.18 calculate D2E/DX2 analytically ! ! D87 D(5,4,17,21) -112.7405 calculate D2E/DX2 analytically ! ! D88 D(6,4,17,11) -49.4621 calculate D2E/DX2 analytically ! ! D89 D(6,4,17,14) 12.8887 calculate D2E/DX2 analytically ! ! D90 D(6,4,17,16) -138.3061 calculate D2E/DX2 analytically ! ! D91 D(6,4,17,21) -3.2266 calculate D2E/DX2 analytically ! ! D92 D(1,4,18,19) -35.0394 calculate D2E/DX2 analytically ! ! D93 D(1,4,18,23) -157.7249 calculate D2E/DX2 analytically ! ! D94 D(6,4,18,19) 122.9545 calculate D2E/DX2 analytically ! ! D95 D(6,4,18,23) 0.269 calculate D2E/DX2 analytically ! ! D96 D(4,5,19,3) -52.5165 calculate D2E/DX2 analytically ! ! D97 D(4,5,19,15) -15.999 calculate D2E/DX2 analytically ! ! D98 D(23,5,19,3) -169.9565 calculate D2E/DX2 analytically ! ! D99 D(23,5,19,15) -133.439 calculate D2E/DX2 analytically ! ! D100 D(1,7,9,10) -158.871 calculate D2E/DX2 analytically ! ! D101 D(1,7,9,11) 35.5923 calculate D2E/DX2 analytically ! ! D102 D(8,7,9,10) -4.6376 calculate D2E/DX2 analytically ! ! D103 D(8,7,9,11) -170.1744 calculate D2E/DX2 analytically ! ! D104 D(15,7,9,10) 104.0912 calculate D2E/DX2 analytically ! ! D105 D(15,7,9,11) -61.4455 calculate D2E/DX2 analytically ! ! D106 D(8,7,15,3) -97.7364 calculate D2E/DX2 analytically ! ! D107 D(8,7,15,19) -153.9929 calculate D2E/DX2 analytically ! ! D108 D(8,7,15,22) -20.1139 calculate D2E/DX2 analytically ! ! D109 D(9,7,15,3) 137.753 calculate D2E/DX2 analytically ! ! D110 D(9,7,15,19) 81.4966 calculate D2E/DX2 analytically ! ! D111 D(9,7,15,22) -144.6244 calculate D2E/DX2 analytically ! ! D112 D(20,7,15,3) -179.6221 calculate D2E/DX2 analytically ! ! D113 D(20,7,15,19) 124.1214 calculate D2E/DX2 analytically ! ! D114 D(20,7,15,22) -101.9996 calculate D2E/DX2 analytically ! ! D115 D(7,9,11,12) 165.6167 calculate D2E/DX2 analytically ! ! D116 D(7,9,11,13) 0.0015 calculate D2E/DX2 analytically ! ! D117 D(7,9,11,17) 49.5061 calculate D2E/DX2 analytically ! ! D118 D(7,9,11,21) 67.5939 calculate D2E/DX2 analytically ! ! D119 D(10,9,11,12) 0.0016 calculate D2E/DX2 analytically ! ! D120 D(10,9,11,13) -165.6136 calculate D2E/DX2 analytically ! ! D121 D(10,9,11,17) -116.109 calculate D2E/DX2 analytically ! ! D122 D(10,9,11,21) -98.0211 calculate D2E/DX2 analytically ! ! D123 D(16,9,11,12) 116.1093 calculate D2E/DX2 analytically ! ! D124 D(16,9,11,13) -49.5059 calculate D2E/DX2 analytically ! ! D125 D(16,9,11,17) -0.0013 calculate D2E/DX2 analytically ! ! D126 D(16,9,11,21) 18.0866 calculate D2E/DX2 analytically ! ! D127 D(20,9,11,12) 98.0189 calculate D2E/DX2 analytically ! ! D128 D(20,9,11,13) -67.5963 calculate D2E/DX2 analytically ! ! D129 D(20,9,11,17) -18.0917 calculate D2E/DX2 analytically ! ! D130 D(20,9,11,21) -0.0038 calculate D2E/DX2 analytically ! ! D131 D(10,9,16,1) -145.7107 calculate D2E/DX2 analytically ! ! D132 D(10,9,16,8) -83.5326 calculate D2E/DX2 analytically ! ! D133 D(10,9,16,15) -125.2341 calculate D2E/DX2 analytically ! ! D134 D(10,9,16,17) 122.3523 calculate D2E/DX2 analytically ! ! D135 D(11,9,16,1) 91.9396 calculate D2E/DX2 analytically ! ! D136 D(11,9,16,8) 154.1177 calculate D2E/DX2 analytically ! ! D137 D(11,9,16,15) 112.4162 calculate D2E/DX2 analytically ! ! D138 D(11,9,16,17) 0.0026 calculate D2E/DX2 analytically ! ! D139 D(16,9,20,7) 60.459 calculate D2E/DX2 analytically ! ! D140 D(9,11,13,4) -35.592 calculate D2E/DX2 analytically ! ! D141 D(9,11,13,14) 170.1716 calculate D2E/DX2 analytically ! ! D142 D(9,11,13,18) 61.4339 calculate D2E/DX2 analytically ! ! D143 D(12,11,13,4) 158.8712 calculate D2E/DX2 analytically ! ! D144 D(12,11,13,14) 4.6348 calculate D2E/DX2 analytically ! ! D145 D(12,11,13,18) -104.1029 calculate D2E/DX2 analytically ! ! D146 D(9,11,17,4) -91.9425 calculate D2E/DX2 analytically ! ! D147 D(9,11,17,14) -154.1208 calculate D2E/DX2 analytically ! ! D148 D(9,11,17,16) 0.0026 calculate D2E/DX2 analytically ! ! D149 D(9,11,17,18) -112.407 calculate D2E/DX2 analytically ! ! D150 D(12,11,17,4) 145.709 calculate D2E/DX2 analytically ! ! D151 D(12,11,17,14) 83.5307 calculate D2E/DX2 analytically ! ! D152 D(12,11,17,16) -122.3459 calculate D2E/DX2 analytically ! ! D153 D(12,11,17,18) 125.2445 calculate D2E/DX2 analytically ! ! D154 D(11,13,18,5) -137.751 calculate D2E/DX2 analytically ! ! D155 D(11,13,18,19) -81.4836 calculate D2E/DX2 analytically ! ! D156 D(11,13,18,23) 144.6362 calculate D2E/DX2 analytically ! ! D157 D(14,13,18,5) 97.7337 calculate D2E/DX2 analytically ! ! D158 D(14,13,18,19) 154.0011 calculate D2E/DX2 analytically ! ! D159 D(14,13,18,23) 20.1209 calculate D2E/DX2 analytically ! ! D160 D(21,13,18,5) 179.6119 calculate D2E/DX2 analytically ! ! D161 D(21,13,18,19) -124.1206 calculate D2E/DX2 analytically ! ! D162 D(21,13,18,23) 101.9991 calculate D2E/DX2 analytically ! ! D163 D(17,13,21,11) 109.6574 calculate D2E/DX2 analytically ! ! D164 D(3,15,16,8) -43.0053 calculate D2E/DX2 analytically ! ! D165 D(3,15,16,9) -14.2223 calculate D2E/DX2 analytically ! ! D166 D(3,15,16,17) 90.267 calculate D2E/DX2 analytically ! ! D167 D(3,15,16,20) -117.3148 calculate D2E/DX2 analytically ! ! D168 D(19,15,16,8) -129.0059 calculate D2E/DX2 analytically ! ! D169 D(19,15,16,9) -100.2229 calculate D2E/DX2 analytically ! ! D170 D(19,15,16,17) 4.2664 calculate D2E/DX2 analytically ! ! D171 D(19,15,16,20) 156.6846 calculate D2E/DX2 analytically ! ! D172 D(22,15,16,8) 49.7574 calculate D2E/DX2 analytically ! ! D173 D(22,15,16,9) 78.5404 calculate D2E/DX2 analytically ! ! D174 D(22,15,16,17) -176.9703 calculate D2E/DX2 analytically ! ! D175 D(22,15,16,20) -24.5522 calculate D2E/DX2 analytically ! ! D176 D(1,15,19,5) -10.6049 calculate D2E/DX2 analytically ! ! D177 D(1,15,19,18) -78.4054 calculate D2E/DX2 analytically ! ! D178 D(7,15,19,5) 6.4981 calculate D2E/DX2 analytically ! ! D179 D(7,15,19,18) -61.3024 calculate D2E/DX2 analytically ! ! D180 D(16,15,19,5) 60.7904 calculate D2E/DX2 analytically ! ! D181 D(16,15,19,18) -7.0101 calculate D2E/DX2 analytically ! ! D182 D(22,15,19,5) -118.1058 calculate D2E/DX2 analytically ! ! D183 D(22,15,19,18) 174.0936 calculate D2E/DX2 analytically ! ! D184 D(1,16,17,4) -0.0017 calculate D2E/DX2 analytically ! ! D185 D(1,16,17,11) -51.9429 calculate D2E/DX2 analytically ! ! D186 D(1,16,17,13) -26.8494 calculate D2E/DX2 analytically ! ! D187 D(1,16,17,14) -27.3297 calculate D2E/DX2 analytically ! ! D188 D(1,16,17,18) 78.9234 calculate D2E/DX2 analytically ! ! D189 D(1,16,17,21) -131.1962 calculate D2E/DX2 analytically ! ! D190 D(7,16,17,4) 26.8418 calculate D2E/DX2 analytically ! ! D191 D(7,16,17,11) -25.0994 calculate D2E/DX2 analytically ! ! D192 D(7,16,17,13) -0.0059 calculate D2E/DX2 analytically ! ! D193 D(7,16,17,14) -0.4862 calculate D2E/DX2 analytically ! ! D194 D(7,16,17,18) 105.7669 calculate D2E/DX2 analytically ! ! D195 D(7,16,17,21) -104.3527 calculate D2E/DX2 analytically ! ! D196 D(8,16,17,4) 27.3165 calculate D2E/DX2 analytically ! ! D197 D(8,16,17,11) -24.6247 calculate D2E/DX2 analytically ! ! D198 D(8,16,17,13) 0.4688 calculate D2E/DX2 analytically ! ! D199 D(8,16,17,14) -0.0115 calculate D2E/DX2 analytically ! ! D200 D(8,16,17,18) 106.2416 calculate D2E/DX2 analytically ! ! D201 D(8,16,17,21) -103.878 calculate D2E/DX2 analytically ! ! D202 D(9,16,17,4) 51.9399 calculate D2E/DX2 analytically ! ! D203 D(9,16,17,11) -0.0013 calculate D2E/DX2 analytically ! ! D204 D(9,16,17,13) 25.0921 calculate D2E/DX2 analytically ! ! D205 D(9,16,17,14) 24.6118 calculate D2E/DX2 analytically ! ! D206 D(9,16,17,18) 130.8649 calculate D2E/DX2 analytically ! ! D207 D(9,16,17,21) -79.2547 calculate D2E/DX2 analytically ! ! D208 D(15,16,17,4) -78.9252 calculate D2E/DX2 analytically ! ! D209 D(15,16,17,11) -130.8664 calculate D2E/DX2 analytically ! ! D210 D(15,16,17,13) -105.7729 calculate D2E/DX2 analytically ! ! D211 D(15,16,17,14) -106.2532 calculate D2E/DX2 analytically ! ! D212 D(15,16,17,18) -0.0001 calculate D2E/DX2 analytically ! ! D213 D(15,16,17,21) 149.8803 calculate D2E/DX2 analytically ! ! D214 D(20,16,17,4) 131.1947 calculate D2E/DX2 analytically ! ! D215 D(20,16,17,11) 79.2535 calculate D2E/DX2 analytically ! ! D216 D(20,16,17,13) 104.347 calculate D2E/DX2 analytically ! ! D217 D(20,16,17,14) 103.8667 calculate D2E/DX2 analytically ! ! D218 D(20,16,17,18) -149.8802 calculate D2E/DX2 analytically ! ! D219 D(20,16,17,21) 0.0002 calculate D2E/DX2 analytically ! ! D220 D(11,17,18,5) 14.2088 calculate D2E/DX2 analytically ! ! D221 D(11,17,18,19) 100.2172 calculate D2E/DX2 analytically ! ! D222 D(11,17,18,23) -78.5461 calculate D2E/DX2 analytically ! ! D223 D(14,17,18,5) 42.998 calculate D2E/DX2 analytically ! ! D224 D(14,17,18,19) 129.0065 calculate D2E/DX2 analytically ! ! D225 D(14,17,18,23) -49.7569 calculate D2E/DX2 analytically ! ! D226 D(16,17,18,5) -90.2746 calculate D2E/DX2 analytically ! ! D227 D(16,17,18,19) -4.2662 calculate D2E/DX2 analytically ! ! D228 D(16,17,18,23) 176.9705 calculate D2E/DX2 analytically ! ! D229 D(21,17,18,5) 117.3073 calculate D2E/DX2 analytically ! ! D230 D(21,17,18,19) -156.6843 calculate D2E/DX2 analytically ! ! D231 D(21,17,18,23) 24.5523 calculate D2E/DX2 analytically ! ! D232 D(4,18,19,3) 10.5967 calculate D2E/DX2 analytically ! ! D233 D(4,18,19,15) 78.4058 calculate D2E/DX2 analytically ! ! D234 D(13,18,19,3) -6.5098 calculate D2E/DX2 analytically ! ! D235 D(13,18,19,15) 61.2993 calculate D2E/DX2 analytically ! ! D236 D(17,18,19,3) -60.799 calculate D2E/DX2 analytically ! ! D237 D(17,18,19,15) 7.0101 calculate D2E/DX2 analytically ! ! D238 D(23,18,19,3) 118.0974 calculate D2E/DX2 analytically ! ! D239 D(23,18,19,15) -174.0936 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981731 -0.773870 1.462903 2 1 0 -1.712421 -1.134323 2.198851 3 1 0 -0.017725 -1.172232 1.791232 4 6 0 -0.988105 0.784479 1.454621 5 1 0 -0.027365 1.194190 1.778508 6 1 0 -1.721653 1.146740 2.186827 7 6 0 -1.385125 -1.370695 0.130656 8 1 0 -1.256977 -2.445820 0.029398 9 6 0 -2.328208 -0.713197 -0.653128 10 1 0 -2.880658 -1.257584 -1.415711 11 6 0 -2.334026 0.690216 -0.660553 12 1 0 -2.890959 1.221901 -1.428816 13 6 0 -1.396447 1.363765 0.116159 14 1 0 -1.277187 2.438779 0.003484 15 6 0 1.503229 -1.132193 -0.229721 16 6 0 0.408550 -0.701698 -1.126967 17 6 0 0.402882 0.696176 -1.134321 18 6 0 1.493995 1.144940 -0.241697 19 8 0 2.061684 0.011751 0.353370 20 1 0 0.105683 -1.347941 -1.937709 21 1 0 0.094816 1.331372 -1.951806 22 8 0 1.904344 -2.233271 0.038380 23 8 0 1.886171 2.251988 0.014803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097931 0.000000 3 H 1.093525 1.743440 0.000000 4 C 1.558384 2.181813 2.209900 0.000000 5 H 2.209906 2.904836 2.366476 1.093521 0.000000 6 H 2.181810 2.281113 2.904737 1.097931 1.743442 7 C 1.514532 2.107231 2.160250 2.560328 3.337299 8 H 2.219485 2.575652 2.502365 3.540958 4.221494 9 C 2.508839 2.947936 3.394693 2.912305 3.852903 10 H 3.482287 3.800661 4.299784 3.998823 4.935130 11 C 2.912270 3.448409 3.852948 2.508855 3.394657 12 H 3.998787 4.483381 4.935185 3.482299 4.299752 13 C 2.560312 3.267703 3.337367 1.514529 2.160219 14 H 3.540948 4.216173 4.221574 2.219477 2.502352 15 C 3.027936 4.029686 2.529655 3.566144 3.433330 16 C 2.940326 3.968217 2.986469 3.289979 3.496598 17 C 3.289949 4.351467 3.496672 2.940283 2.986252 18 C 3.566051 4.629516 3.433276 3.027912 2.529465 19 O 3.333263 4.354671 2.791632 3.333328 2.791649 20 H 3.616102 4.523523 3.735118 4.153491 4.504487 21 H 4.153461 5.154969 4.504557 3.616014 3.734834 22 O 3.533913 4.353884 2.809385 4.413480 4.301980 23 O 4.413352 5.402501 4.301836 3.533853 2.809129 6 7 8 9 10 6 H 0.000000 7 C 3.267808 0.000000 8 H 4.216268 1.087460 0.000000 9 C 3.448568 1.391412 2.148339 0.000000 10 H 4.483564 2.154220 2.477212 1.087699 0.000000 11 C 2.948049 2.402869 3.386855 1.403445 2.159396 12 H 3.800763 3.379504 4.271822 2.159395 2.479541 13 C 2.107256 2.734521 3.813124 2.402863 3.379493 14 H 2.575636 3.813124 4.884710 3.386848 4.271807 15 C 4.629590 2.920504 3.067817 3.877466 4.543210 16 C 4.351519 2.290511 2.674532 2.777499 3.348323 17 C 3.968209 3.011493 3.739186 3.110745 3.831187 18 C 4.029656 3.841406 4.531545 4.269800 5.127184 19 O 4.354700 3.720383 4.142237 4.561770 5.400704 20 H 5.155035 2.549737 2.632810 2.824336 3.032965 21 H 4.523487 3.718607 4.474337 3.426058 3.980394 22 O 5.402606 3.401934 3.168471 4.550088 5.095349 23 O 4.353809 4.882481 5.652344 5.196099 6.089837 11 12 13 14 15 11 C 0.000000 12 H 1.087700 0.000000 13 C 1.391404 2.154214 0.000000 14 H 2.148332 2.477204 1.087462 0.000000 15 C 4.269815 5.127229 3.841557 4.531770 0.000000 16 C 3.110737 3.831201 3.011563 3.739281 1.479426 17 C 2.777617 3.348508 2.290624 2.674678 2.317757 18 C 3.877623 4.543457 2.920720 3.068157 2.277183 19 O 4.561866 5.400864 3.720602 4.142578 1.400169 20 H 3.425987 3.980317 3.718617 4.474350 2.217410 21 H 2.824481 3.033209 2.549783 2.632851 3.319391 22 O 5.196062 6.089812 4.882615 5.652558 1.202141 23 O 4.550308 5.095693 3.402175 3.168889 3.414544 16 17 18 19 20 16 C 0.000000 17 C 1.397904 0.000000 18 C 2.317750 1.479424 0.000000 19 O 2.330935 2.330941 1.400176 0.000000 20 H 1.080121 2.216342 3.319386 3.305109 0.000000 21 H 2.216340 1.080120 2.217415 3.305118 2.679372 22 O 2.437447 3.494463 3.414548 2.272465 2.814946 23 O 3.494461 2.437454 1.202143 2.272463 4.465639 21 22 23 21 H 0.000000 22 O 4.465636 0.000000 23 O 2.814967 4.485357 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034760 -0.779079 1.444222 2 1 0 -1.783277 -1.140423 2.161582 3 1 0 -0.079979 -1.183053 1.792066 4 6 0 -1.034825 0.779305 1.444106 5 1 0 -0.080034 1.183423 1.791742 6 1 0 -1.783276 1.140690 2.161513 7 6 0 -1.410338 -1.367276 0.100059 8 1 0 -1.284163 -2.442366 -0.004015 9 6 0 -2.332911 -0.701869 -0.701265 10 1 0 -2.870150 -1.240012 -1.478996 11 6 0 -2.333048 0.701576 -0.701339 12 1 0 -2.870415 1.239529 -1.479113 13 6 0 -1.410591 1.367245 0.099887 14 1 0 -1.284599 2.442344 -0.004339 15 6 0 1.486325 -1.138579 -0.193852 16 6 0 0.413864 -0.698961 -1.113235 17 6 0 0.413854 0.698943 -1.113263 18 6 0 1.486307 1.138604 -0.193895 19 8 0 2.035972 0.000024 0.407766 20 1 0 0.126828 -1.339716 -1.934030 21 1 0 0.126805 1.339656 -1.934086 22 8 0 1.876961 -2.242661 0.077348 23 8 0 1.876941 2.242696 0.077277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958796 0.8576614 0.6606281 Standard basis: 6-31G(d) (6D, 7F) There are 215 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. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1701142087 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) 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. Keep R1 ints in memory in canonical form, NReq=274986457. SCF Done: E(RB3LYP) = -612.679310960 A.U. after 1 cycles Convg = 0.6829D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 67 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.94D-12 4.22D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.70D-15 1.08D-08. Inverted reduced A of dimension 419 with in-core refinement. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20307 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03438 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11365 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17419 0.18641 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21438 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27933 0.32355 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44885 0.45761 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60040 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69965 0.73253 0.76276 0.76493 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89332 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99970 1.00647 Alpha virt. eigenvalues -- 1.03242 1.07039 1.07686 1.10062 1.10349 Alpha virt. eigenvalues -- 1.13320 1.16470 1.17526 1.21530 1.22877 Alpha virt. eigenvalues -- 1.24038 1.27617 1.33207 1.35505 1.38808 Alpha virt. eigenvalues -- 1.38851 1.39708 1.43767 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48138 1.50626 1.51622 1.60111 1.62368 Alpha virt. eigenvalues -- 1.68558 1.70753 1.71615 1.73487 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78513 1.80425 1.80957 1.83290 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85175 1.87088 1.89812 Alpha virt. eigenvalues -- 1.94859 1.95140 1.95990 1.98227 1.98761 Alpha virt. eigenvalues -- 2.04132 2.04614 2.06700 2.09128 2.09853 Alpha virt. eigenvalues -- 2.14602 2.15956 2.22484 2.22932 2.25725 Alpha virt. eigenvalues -- 2.25856 2.28492 2.29266 2.30830 2.36276 Alpha virt. eigenvalues -- 2.36521 2.40349 2.42319 2.44867 2.50042 Alpha virt. eigenvalues -- 2.52769 2.55807 2.58304 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65718 2.65992 2.67469 2.69512 2.70050 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82335 2.90362 2.91250 Alpha virt. eigenvalues -- 2.99703 3.02485 3.09370 3.14510 3.23547 Alpha virt. eigenvalues -- 4.04691 4.11119 4.12093 4.20150 4.28983 Alpha virt. eigenvalues -- 4.29799 4.37615 4.39941 4.48850 4.55244 Alpha virt. eigenvalues -- 4.58703 4.73812 4.97428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081284 0.376814 0.360085 0.321505 -0.026268 -0.032829 2 H 0.376814 0.572290 -0.035937 -0.032828 0.003827 -0.012211 3 H 0.360085 -0.035937 0.544447 -0.026269 -0.008526 0.003827 4 C 0.321505 -0.032828 -0.026269 5.081282 0.360080 0.376815 5 H -0.026268 0.003827 -0.008526 0.360080 0.544449 -0.035937 6 H -0.032829 -0.012211 0.003827 0.376815 -0.035937 0.572291 7 C 0.381305 -0.038408 -0.031111 -0.033533 0.001458 0.001986 8 H -0.045512 -0.000810 -0.000899 0.004806 -0.000129 -0.000103 9 C -0.031818 -0.006106 0.003526 -0.029368 0.000809 0.001709 10 H 0.005150 -0.000045 -0.000168 -0.000144 0.000013 -0.000004 11 C -0.029366 0.001710 0.000809 -0.031817 0.003525 -0.006104 12 H -0.000144 -0.000004 0.000013 0.005150 -0.000168 -0.000045 13 C -0.033536 0.001985 0.001459 0.381308 -0.031113 -0.038406 14 H 0.004806 -0.000103 -0.000129 -0.045514 -0.000898 -0.000810 15 C -0.004080 0.000185 0.007962 0.000600 -0.000192 -0.000058 16 C -0.004651 0.001864 -0.008218 -0.009483 0.000913 0.000118 17 C -0.009485 0.000118 0.000913 -0.004646 -0.008223 0.001864 18 C 0.000600 -0.000058 -0.000192 -0.004080 0.007966 0.000185 19 O 0.001221 0.000040 -0.000004 0.001219 -0.000005 0.000040 20 H 0.000908 -0.000035 0.000148 0.000096 -0.000021 0.000005 21 H 0.000096 0.000005 -0.000021 0.000908 0.000148 -0.000035 22 O -0.003710 -0.000021 0.004249 0.000024 -0.000013 -0.000001 23 O 0.000024 -0.000001 -0.000014 -0.003712 0.004253 -0.000021 7 8 9 10 11 12 1 C 0.381305 -0.045512 -0.031818 0.005150 -0.029366 -0.000144 2 H -0.038408 -0.000810 -0.006106 -0.000045 0.001710 -0.000004 3 H -0.031111 -0.000899 0.003526 -0.000168 0.000809 0.000013 4 C -0.033533 0.004806 -0.029368 -0.000144 -0.031817 0.005150 5 H 0.001458 -0.000129 0.000809 0.000013 0.003525 -0.000168 6 H 0.001986 -0.000103 0.001709 -0.000004 -0.006104 -0.000045 7 C 4.979804 0.364983 0.538830 -0.048887 -0.039104 0.005577 8 H 0.364983 0.562640 -0.039219 -0.006820 0.006560 -0.000125 9 C 0.538830 -0.039219 4.899086 0.370491 0.514824 -0.047984 10 H -0.048887 -0.006820 0.370491 0.585939 -0.047982 -0.006812 11 C -0.039104 0.006560 0.514824 -0.047982 4.899048 0.370492 12 H 0.005577 -0.000125 -0.047984 -0.006812 0.370492 0.585943 13 C -0.022525 0.000205 -0.039100 0.005577 0.538849 -0.048888 14 H 0.000205 -0.000003 0.006560 -0.000125 -0.039220 -0.006820 15 C -0.001989 -0.000329 0.000629 -0.000021 0.000411 0.000006 16 C 0.099055 -0.011806 -0.010273 0.000790 -0.028563 -0.000162 17 C -0.016545 0.001323 -0.028566 -0.000162 -0.010265 0.000790 18 C -0.000146 -0.000007 0.000411 0.000006 0.000628 -0.000021 19 O -0.001347 0.000042 -0.000002 0.000000 -0.000002 0.000000 20 H -0.010208 -0.000684 -0.004738 0.000776 -0.000017 -0.000002 21 H 0.000915 -0.000033 -0.000017 -0.000002 -0.004736 0.000776 22 O -0.000624 0.002161 0.000156 -0.000001 0.000003 0.000000 23 O 0.000013 0.000000 0.000003 0.000000 0.000156 -0.000001 13 14 15 16 17 18 1 C -0.033536 0.004806 -0.004080 -0.004651 -0.009485 0.000600 2 H 0.001985 -0.000103 0.000185 0.001864 0.000118 -0.000058 3 H 0.001459 -0.000129 0.007962 -0.008218 0.000913 -0.000192 4 C 0.381308 -0.045514 0.000600 -0.009483 -0.004646 -0.004080 5 H -0.031113 -0.000898 -0.000192 0.000913 -0.008223 0.007966 6 H -0.038406 -0.000810 -0.000058 0.000118 0.001864 0.000185 7 C -0.022525 0.000205 -0.001989 0.099055 -0.016545 -0.000146 8 H 0.000205 -0.000003 -0.000329 -0.011806 0.001323 -0.000007 9 C -0.039100 0.006560 0.000629 -0.010273 -0.028566 0.000411 10 H 0.005577 -0.000125 -0.000021 0.000790 -0.000162 0.000006 11 C 0.538849 -0.039220 0.000411 -0.028563 -0.010265 0.000628 12 H -0.048888 -0.006820 0.000006 -0.000162 0.000790 -0.000021 13 C 4.979771 0.364984 -0.000145 -0.016543 0.099041 -0.001987 14 H 0.364984 0.562650 -0.000007 0.001322 -0.011801 -0.000329 15 C -0.000145 -0.000007 4.324119 0.327327 -0.029124 -0.024536 16 C -0.016543 0.001322 0.327327 5.385463 0.356863 -0.029124 17 C 0.099041 -0.011801 -0.029124 0.356863 5.385456 0.327340 18 C -0.001987 -0.000329 -0.024536 -0.029124 0.327340 4.324124 19 O -0.001345 0.000042 0.209105 -0.098226 -0.098227 0.209102 20 H 0.000915 -0.000033 -0.029700 0.365870 -0.031302 0.004090 21 H -0.010203 -0.000684 0.004090 -0.031302 0.365870 -0.029700 22 O 0.000013 0.000000 0.590933 -0.074053 0.003832 -0.000008 23 O -0.000622 0.002158 -0.000008 0.003831 -0.074051 0.590924 19 20 21 22 23 1 C 0.001221 0.000908 0.000096 -0.003710 0.000024 2 H 0.000040 -0.000035 0.000005 -0.000021 -0.000001 3 H -0.000004 0.000148 -0.000021 0.004249 -0.000014 4 C 0.001219 0.000096 0.000908 0.000024 -0.003712 5 H -0.000005 -0.000021 0.000148 -0.000013 0.004253 6 H 0.000040 0.000005 -0.000035 -0.000001 -0.000021 7 C -0.001347 -0.010208 0.000915 -0.000624 0.000013 8 H 0.000042 -0.000684 -0.000033 0.002161 0.000000 9 C -0.000002 -0.004738 -0.000017 0.000156 0.000003 10 H 0.000000 0.000776 -0.000002 -0.000001 0.000000 11 C -0.000002 -0.000017 -0.004736 0.000003 0.000156 12 H 0.000000 -0.000002 0.000776 0.000000 -0.000001 13 C -0.001345 0.000915 -0.010203 0.000013 -0.000622 14 H 0.000042 -0.000033 -0.000684 0.000000 0.002158 15 C 0.209105 -0.029700 0.004090 0.590933 -0.000008 16 C -0.098226 0.365870 -0.031302 -0.074053 0.003831 17 C -0.098227 -0.031302 0.365870 0.003832 -0.074051 18 C 0.209102 0.004090 -0.029700 -0.000008 0.590924 19 O 8.376158 0.002656 0.002656 -0.063853 -0.063853 20 H 0.002656 0.528282 -0.002775 0.000190 -0.000034 21 H 0.002656 -0.002775 0.528279 -0.000034 0.000190 22 O -0.063853 0.000190 -0.000034 7.998514 -0.000030 23 O -0.063853 -0.000034 0.000190 -0.000030 7.998523 Mulliken atomic charges: 1 1 C -0.312399 2 H 0.167730 3 H 0.184049 4 C -0.312399 5 H 0.184054 6 H 0.167726 7 C -0.129706 8 H 0.163758 9 C -0.099844 10 H 0.142431 11 C -0.099839 12 H 0.142428 13 C -0.129694 14 H 0.163747 15 C 0.624824 16 C -0.221014 17 C -0.221012 18 C 0.624812 19 O -0.475418 20 H 0.175612 21 H 0.175610 22 O -0.457727 23 O -0.457729 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039380 4 C 0.039381 7 C 0.034053 9 C 0.042586 11 C 0.042589 13 C 0.034053 15 C 0.624824 16 C -0.045402 17 C -0.045402 18 C 0.624812 19 O -0.475418 22 O -0.457727 23 O -0.457729 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.047668 2 H -0.011305 3 H 0.012523 4 C 0.047669 5 H 0.012529 6 H -0.011305 7 C 0.073207 8 H 0.003958 9 C -0.068560 10 H 0.031957 11 C -0.068582 12 H 0.031953 13 C 0.073267 14 H 0.003940 15 C 1.096866 16 C -0.129720 17 C -0.129808 18 C 1.096890 19 O -0.751411 20 H 0.019722 21 H 0.019733 22 O -0.700590 23 O -0.700600 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.048886 2 H 0.000000 3 H 0.000000 4 C 0.048892 5 H 0.000000 6 H 0.000000 7 C 0.077165 8 H 0.000000 9 C -0.036603 10 H 0.000000 11 C -0.036629 12 H 0.000000 13 C 0.077206 14 H 0.000000 15 C 1.096866 16 C -0.109998 17 C -0.110075 18 C 1.096890 19 O -0.751411 20 H 0.000000 21 H 0.000000 22 O -0.700590 23 O -0.700600 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1897.9282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3049 Y= -0.0002 Z= -1.6315 Tot= 5.5501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4258 YY= -81.7949 ZZ= -68.4206 XY= -0.0003 XZ= -1.7991 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2121 YY= -4.5811 ZZ= 8.7932 XY= -0.0003 XZ= -1.7991 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6053 YYY= -0.0012 ZZZ= 0.8657 XYY= -26.9242 XXY= 0.0007 XXZ= -10.7845 XZZ= 0.2123 YZZ= -0.0002 YYZ= -4.0868 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8692 YYYY= -844.9383 ZZZZ= -410.8837 XXXY= -0.0016 XXXZ= 8.2173 YYYX= -0.0022 YYYZ= 0.0015 ZZZX= 4.2194 ZZZY= -0.0004 XXYY= -374.7131 XXZZ= -253.6011 YYZZ= -189.1892 XXYZ= 0.0015 YYXZ= 0.9346 ZZXY= 0.0001 N-N= 8.141701142087D+02 E-N=-3.055693329875D+03 KE= 6.071046506804D+02 Exact polarizability: 125.192 0.001 122.749 4.413 0.000 86.866 Approx polarizability: 224.835 0.004 242.572 7.538 -0.001 134.569 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -448.5002 -13.9231 -11.7544 0.0005 0.0006 0.0007 Low frequencies --- 3.0728 53.3037 109.0914 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -448.5002 53.1879 109.0868 Red. masses -- 7.7838 4.6180 5.9088 Frc consts -- 0.9225 0.0077 0.0414 IR Inten -- 5.5113 0.4097 0.0647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.10 0.19 0.05 -0.07 0.01 0.04 2 1 0.11 0.03 0.17 0.18 0.15 0.11 -0.02 0.12 0.15 3 1 0.03 -0.01 -0.11 0.16 0.34 0.04 -0.07 -0.06 -0.04 4 6 -0.01 0.00 0.02 -0.10 0.19 -0.05 0.07 0.01 -0.04 5 1 0.03 0.01 -0.11 -0.16 0.34 -0.04 0.07 -0.06 0.04 6 1 0.11 -0.03 0.17 -0.18 0.15 -0.11 0.02 0.12 -0.15 7 6 -0.33 -0.09 0.18 0.10 0.04 0.11 -0.26 -0.02 0.11 8 1 -0.19 -0.07 0.10 0.17 0.04 0.21 -0.39 -0.03 0.14 9 6 0.02 -0.06 0.02 0.04 -0.09 0.07 -0.12 0.09 0.05 10 1 0.20 0.01 -0.15 0.07 -0.20 0.12 -0.21 0.12 0.09 11 6 0.02 0.06 0.02 -0.04 -0.09 -0.07 0.12 0.09 -0.05 12 1 0.20 -0.01 -0.15 -0.07 -0.20 -0.12 0.21 0.12 -0.09 13 6 -0.33 0.09 0.18 -0.11 0.04 -0.11 0.26 -0.02 -0.11 14 1 -0.19 0.07 0.10 -0.17 0.04 -0.21 0.39 -0.03 -0.14 15 6 0.04 0.01 -0.02 0.01 -0.05 -0.09 0.08 -0.03 -0.04 16 6 0.29 0.08 -0.24 -0.02 0.02 -0.03 0.05 -0.09 0.00 17 6 0.29 -0.08 -0.24 0.02 0.02 0.03 -0.05 -0.09 0.00 18 6 0.04 -0.01 -0.02 -0.01 -0.05 0.09 -0.08 -0.03 0.04 19 8 0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.02 0.00 20 1 -0.12 -0.07 0.04 -0.06 0.06 -0.04 -0.02 -0.12 0.05 21 1 -0.12 0.07 0.04 0.06 0.06 0.04 0.02 -0.12 -0.05 22 8 -0.02 0.00 0.01 0.02 -0.07 -0.19 0.24 0.01 -0.10 23 8 -0.02 0.00 0.01 -0.02 -0.07 0.19 -0.24 0.01 0.10 4 5 6 A A A Frequencies -- 135.7057 161.6005 181.6160 Red. masses -- 8.0307 6.4374 13.9089 Frc consts -- 0.0871 0.0990 0.2703 IR Inten -- 5.7004 0.2087 1.0024 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 -0.05 0.00 0.06 -0.06 0.11 0.00 0.00 2 1 0.28 0.00 -0.01 -0.13 0.02 -0.22 0.12 0.00 0.01 3 1 0.26 -0.01 -0.10 -0.06 0.05 0.07 0.11 0.01 -0.01 4 6 0.25 0.00 -0.05 0.00 0.06 0.06 0.11 0.00 0.00 5 1 0.26 0.01 -0.10 0.06 0.05 -0.07 0.11 -0.01 -0.01 6 1 0.28 0.00 -0.01 0.13 0.02 0.22 0.12 0.00 0.01 7 6 0.15 0.00 -0.03 0.19 0.14 -0.17 0.06 -0.01 0.01 8 1 0.17 0.01 -0.04 0.16 0.14 -0.17 0.05 -0.01 0.01 9 6 0.08 0.00 0.05 0.07 0.13 -0.08 0.05 0.00 0.03 10 1 0.02 0.00 0.09 0.12 0.16 -0.13 0.04 0.00 0.04 11 6 0.08 0.00 0.05 -0.07 0.13 0.08 0.05 0.00 0.03 12 1 0.02 0.00 0.09 -0.12 0.16 0.13 0.04 0.00 0.04 13 6 0.15 0.00 -0.03 -0.19 0.14 0.17 0.06 0.01 0.01 14 1 0.17 -0.01 -0.04 -0.16 0.14 0.17 0.05 0.01 0.01 15 6 -0.12 -0.01 -0.02 0.07 -0.08 0.07 -0.12 0.01 0.05 16 6 0.04 0.00 -0.18 -0.07 -0.18 0.10 0.01 0.00 -0.08 17 6 0.04 0.00 -0.18 0.07 -0.18 -0.10 0.01 0.00 -0.08 18 6 -0.12 0.01 -0.02 -0.07 -0.08 -0.07 -0.12 -0.01 0.05 19 8 -0.14 0.00 -0.01 0.00 -0.05 0.00 -0.58 0.00 0.52 20 1 0.05 -0.02 -0.17 0.07 -0.22 0.08 0.10 0.01 -0.12 21 1 0.05 0.02 -0.17 -0.07 -0.22 -0.08 0.10 -0.01 -0.12 22 8 -0.29 -0.02 0.18 0.21 -0.05 0.00 0.18 0.05 -0.25 23 8 -0.29 0.02 0.18 -0.21 -0.05 0.00 0.18 -0.05 -0.25 7 8 9 A A A Frequencies -- 223.4565 237.9350 364.2218 Red. masses -- 1.8671 3.7386 3.1225 Frc consts -- 0.0549 0.1247 0.2440 IR Inten -- 0.0025 2.1632 2.9990 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.02 -0.06 -0.12 0.00 0.15 -0.14 0.00 0.04 2 1 0.41 -0.22 0.10 -0.22 -0.02 0.04 -0.32 0.00 -0.15 3 1 0.32 0.14 -0.30 -0.16 0.01 0.27 -0.21 0.01 0.25 4 6 -0.16 -0.02 0.06 -0.12 0.00 0.15 -0.14 0.00 0.04 5 1 -0.32 0.14 0.30 -0.16 -0.01 0.27 -0.21 -0.01 0.25 6 1 -0.41 -0.22 -0.10 -0.22 0.02 0.04 -0.32 0.00 -0.15 7 6 -0.02 0.02 -0.02 0.07 0.00 0.09 0.11 0.02 -0.04 8 1 -0.07 0.01 -0.03 0.11 0.00 0.11 0.17 0.03 -0.08 9 6 -0.04 0.05 0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 10 1 -0.09 0.06 0.06 0.40 0.00 -0.20 -0.22 0.01 0.22 11 6 0.04 0.05 -0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 12 1 0.09 0.06 -0.06 0.40 0.00 -0.20 -0.22 -0.01 0.22 13 6 0.02 0.02 0.02 0.07 0.00 0.09 0.11 -0.02 -0.04 14 1 0.07 0.01 0.03 0.11 0.00 0.11 0.17 -0.03 -0.08 15 6 0.01 -0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 16 6 0.02 -0.02 -0.01 -0.03 0.00 -0.03 0.09 -0.01 -0.14 17 6 -0.02 -0.02 0.01 -0.03 0.00 -0.03 0.09 0.01 -0.14 18 6 -0.01 -0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 19 8 0.00 0.00 0.00 -0.03 0.00 -0.05 -0.05 0.00 -0.02 20 1 0.02 -0.02 -0.02 -0.06 -0.01 -0.01 0.11 0.00 -0.15 21 1 -0.02 -0.02 0.02 -0.06 0.01 -0.01 0.11 0.00 -0.15 22 8 0.00 -0.01 0.04 -0.07 -0.02 -0.06 0.04 0.02 0.05 23 8 0.00 -0.01 -0.04 -0.07 0.02 -0.06 0.04 -0.02 0.05 10 11 12 A A A Frequencies -- 406.8772 414.3047 527.9640 Red. masses -- 9.8424 5.9023 3.6643 Frc consts -- 0.9600 0.5969 0.6018 IR Inten -- 7.9820 0.1986 0.0283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 0.03 -0.10 0.04 0.03 -0.12 0.14 2 1 -0.12 0.01 -0.11 0.08 -0.12 0.08 0.12 -0.08 0.26 3 1 -0.08 0.00 0.08 0.07 -0.06 0.00 0.09 -0.06 0.06 4 6 -0.04 0.00 -0.03 -0.03 -0.10 -0.04 -0.03 -0.12 -0.14 5 1 -0.08 0.00 0.08 -0.07 -0.06 0.00 -0.09 -0.06 -0.06 6 1 -0.12 -0.01 -0.11 -0.08 -0.12 -0.08 -0.12 -0.08 -0.26 7 6 0.06 0.00 -0.05 0.02 -0.02 0.03 -0.01 0.01 0.14 8 1 0.12 0.01 -0.10 -0.07 -0.03 -0.01 -0.03 0.03 -0.07 9 6 -0.06 0.00 0.08 -0.07 0.00 0.10 0.21 0.13 -0.03 10 1 -0.18 0.01 0.15 -0.14 -0.04 0.18 0.48 0.07 -0.18 11 6 -0.06 0.00 0.08 0.07 0.00 -0.10 -0.21 0.13 0.03 12 1 -0.18 -0.01 0.15 0.14 -0.04 -0.18 -0.48 0.07 0.18 13 6 0.06 0.00 -0.05 -0.02 -0.02 -0.03 0.01 0.01 -0.14 14 1 0.12 -0.01 -0.10 0.07 -0.03 0.01 0.03 0.03 0.07 15 6 0.07 -0.02 0.10 -0.13 0.07 0.11 0.01 -0.01 0.02 16 6 0.18 0.03 0.09 -0.26 -0.02 0.26 0.02 0.01 0.01 17 6 0.18 -0.03 0.09 0.26 -0.02 -0.26 -0.02 0.01 -0.01 18 6 0.07 0.02 0.10 0.13 0.07 -0.11 -0.01 -0.01 -0.02 19 8 0.21 0.00 0.24 0.00 0.05 0.00 0.00 -0.01 0.00 20 1 0.24 -0.01 0.10 -0.22 -0.15 0.34 -0.03 -0.02 0.06 21 1 0.24 0.01 0.10 0.22 -0.15 -0.34 0.03 -0.02 -0.06 22 8 -0.26 -0.23 -0.26 -0.03 0.05 -0.13 0.01 -0.01 0.00 23 8 -0.26 0.23 -0.26 0.03 0.05 0.13 -0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 559.1763 592.3698 601.3716 Red. masses -- 3.5229 6.2089 4.8692 Frc consts -- 0.6490 1.2837 1.0375 IR Inten -- 0.1522 0.1998 10.0590 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.08 0.06 0.06 0.20 0.01 -0.02 0.01 2 1 -0.18 -0.07 -0.09 0.14 -0.12 0.20 -0.07 -0.01 -0.06 3 1 -0.06 -0.12 0.27 0.10 -0.04 -0.03 -0.03 -0.03 0.10 4 6 -0.01 -0.11 -0.08 0.06 -0.06 0.20 -0.01 -0.02 -0.01 5 1 0.06 -0.12 -0.27 0.10 0.04 -0.03 0.03 -0.03 -0.10 6 1 0.18 -0.07 0.09 0.14 0.12 0.20 0.07 -0.01 0.06 7 6 0.13 0.06 0.02 -0.01 0.33 0.02 0.05 0.02 -0.01 8 1 0.00 0.05 -0.07 -0.04 0.32 0.09 -0.04 0.01 0.00 9 6 -0.06 0.08 0.21 -0.15 0.03 -0.18 -0.02 0.04 0.07 10 1 -0.21 -0.04 0.39 -0.04 -0.22 -0.08 -0.10 0.00 0.16 11 6 0.06 0.08 -0.21 -0.15 -0.03 -0.18 0.02 0.04 -0.07 12 1 0.21 -0.04 -0.39 -0.04 0.22 -0.08 0.10 0.00 -0.16 13 6 -0.13 0.06 -0.02 -0.01 -0.33 0.02 -0.05 0.02 0.01 14 1 0.00 0.05 0.07 -0.04 -0.32 0.09 0.04 0.01 0.00 15 6 0.03 -0.04 -0.06 0.06 -0.07 -0.05 0.15 0.11 0.10 16 6 0.00 0.06 -0.06 0.05 -0.02 -0.04 0.21 -0.12 0.04 17 6 0.00 0.06 0.06 0.05 0.02 -0.04 -0.21 -0.12 -0.04 18 6 -0.03 -0.04 0.06 0.06 0.07 -0.05 -0.15 0.11 -0.10 19 8 0.00 -0.05 0.00 -0.04 0.00 0.02 0.00 0.13 0.00 20 1 -0.04 0.16 -0.13 0.07 0.02 -0.09 0.40 -0.33 0.13 21 1 0.04 0.16 0.13 0.07 -0.02 -0.09 -0.40 -0.33 -0.13 22 8 0.04 0.00 0.06 0.00 -0.09 0.02 -0.14 -0.06 -0.12 23 8 -0.04 0.00 -0.06 0.00 0.09 0.02 0.14 -0.06 0.12 16 17 18 A A A Frequencies -- 627.5865 708.6827 732.6078 Red. masses -- 9.6945 7.9189 5.8790 Frc consts -- 2.2497 2.3432 1.8591 IR Inten -- 3.0309 26.6678 5.3704 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.07 -0.01 0.00 -0.01 0.03 -0.01 0.02 2 1 0.00 -0.03 0.03 0.06 -0.01 0.05 -0.02 0.03 -0.02 3 1 0.01 -0.05 0.03 0.02 0.00 -0.09 -0.01 -0.06 0.06 4 6 0.02 -0.02 0.07 0.01 0.00 0.01 0.03 0.01 0.02 5 1 0.01 0.05 0.03 -0.02 0.00 0.09 -0.01 0.06 0.06 6 1 0.01 0.03 0.03 -0.06 -0.01 -0.05 -0.02 -0.03 -0.02 7 6 0.02 0.13 -0.01 -0.03 0.01 -0.01 0.00 0.04 -0.01 8 1 0.13 0.14 -0.05 0.16 0.04 -0.08 0.22 0.08 -0.15 9 6 -0.06 0.00 -0.03 -0.05 -0.04 -0.01 -0.04 -0.01 0.02 10 1 0.04 -0.07 -0.05 -0.07 -0.01 -0.01 0.23 0.01 -0.18 11 6 -0.06 0.00 -0.03 0.05 -0.04 0.01 -0.04 0.01 0.02 12 1 0.04 0.07 -0.05 0.07 -0.01 0.01 0.23 -0.01 -0.18 13 6 0.02 -0.13 -0.01 0.03 0.01 0.01 0.00 -0.04 -0.01 14 1 0.13 -0.14 -0.05 -0.16 0.04 0.08 0.22 -0.08 -0.15 15 6 -0.03 0.35 0.07 0.09 -0.04 0.28 -0.29 -0.07 0.28 16 6 0.00 0.05 -0.06 0.13 0.35 0.15 0.06 0.02 -0.07 17 6 0.00 -0.05 -0.06 -0.13 0.35 -0.15 0.06 -0.02 -0.07 18 6 -0.03 -0.35 0.07 -0.09 -0.04 -0.28 -0.29 0.07 0.28 19 8 0.21 0.00 0.12 0.00 -0.11 0.00 0.08 0.00 -0.19 20 1 0.25 -0.22 0.07 -0.01 0.28 0.26 0.30 0.01 -0.16 21 1 0.25 0.22 0.07 0.01 0.28 -0.26 0.30 -0.01 -0.16 22 8 -0.10 0.36 -0.08 0.10 -0.17 0.01 0.09 -0.03 -0.05 23 8 -0.10 -0.36 -0.08 -0.10 -0.17 -0.01 0.09 0.03 -0.05 19 20 21 A A A Frequencies -- 744.2895 764.9869 827.1690 Red. masses -- 1.1992 7.0347 1.3151 Frc consts -- 0.3914 2.4255 0.5302 IR Inten -- 54.3680 5.7053 9.2432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.04 -0.01 0.02 -0.05 -0.04 0.06 2 1 0.04 -0.01 0.03 0.05 0.00 0.12 0.24 -0.28 0.25 3 1 0.02 0.01 -0.07 0.01 -0.02 -0.14 0.15 0.21 -0.21 4 6 -0.01 0.01 -0.02 0.04 -0.01 -0.02 -0.05 0.04 0.06 5 1 0.02 -0.01 -0.07 -0.01 -0.02 0.14 0.15 -0.21 -0.21 6 1 0.04 0.01 0.03 -0.05 0.00 -0.12 0.24 0.28 0.25 7 6 0.00 0.02 0.00 -0.03 0.03 0.01 0.01 -0.06 -0.03 8 1 0.38 0.09 -0.23 0.14 0.05 -0.05 0.02 -0.06 -0.08 9 6 -0.05 -0.01 0.05 -0.04 -0.03 -0.03 -0.01 0.00 0.00 10 1 0.37 0.07 -0.30 0.06 0.02 -0.13 0.01 0.07 -0.07 11 6 -0.05 0.01 0.05 0.04 -0.03 0.03 -0.01 0.00 0.00 12 1 0.37 -0.07 -0.30 -0.06 0.02 0.13 0.01 -0.07 -0.07 13 6 0.00 -0.02 0.00 0.03 0.03 -0.01 0.01 0.06 -0.03 14 1 0.38 -0.09 -0.23 -0.14 0.05 0.05 0.02 0.06 -0.08 15 6 0.03 0.00 -0.03 0.36 0.04 -0.26 0.01 0.00 -0.01 16 6 -0.01 0.01 0.02 -0.12 0.03 0.18 -0.02 -0.02 -0.01 17 6 -0.01 -0.01 0.02 0.12 0.03 -0.18 -0.02 0.02 -0.01 18 6 0.03 0.00 -0.03 -0.36 0.04 0.26 0.01 0.00 -0.01 19 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 20 1 -0.19 -0.01 0.10 -0.30 0.07 0.23 0.32 0.08 -0.22 21 1 -0.19 0.01 0.10 0.30 0.07 -0.23 0.32 -0.08 -0.22 22 8 0.00 0.00 0.01 -0.07 -0.05 0.07 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.07 -0.05 -0.07 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 838.1932 838.6312 873.7376 Red. masses -- 2.4901 1.6049 1.4844 Frc consts -- 1.0308 0.6650 0.6677 IR Inten -- 0.5348 0.6095 8.0505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.16 -0.12 -0.03 -0.03 0.05 -0.02 -0.03 0.05 2 1 0.19 -0.13 0.04 0.07 -0.04 0.15 0.11 -0.18 0.12 3 1 0.08 0.42 -0.31 0.02 -0.03 -0.10 0.08 0.10 -0.08 4 6 -0.10 -0.16 -0.12 0.03 -0.03 -0.05 -0.02 0.03 0.05 5 1 0.08 -0.43 -0.31 -0.02 -0.03 0.10 0.08 -0.10 -0.08 6 1 0.19 0.13 0.04 -0.07 -0.04 -0.15 0.11 0.18 0.12 7 6 0.03 0.10 0.06 -0.02 0.08 0.01 0.01 -0.02 -0.04 8 1 0.01 0.08 0.27 0.50 0.17 -0.27 0.17 0.01 -0.16 9 6 0.05 0.01 0.05 -0.10 -0.04 0.01 0.02 -0.01 -0.04 10 1 0.02 -0.04 0.10 0.16 0.01 -0.20 -0.28 -0.04 0.19 11 6 0.05 -0.01 0.05 0.10 -0.04 -0.01 0.02 0.01 -0.04 12 1 0.02 0.04 0.11 -0.16 0.01 0.20 -0.28 0.04 0.19 13 6 0.03 -0.09 0.06 0.02 0.08 -0.01 0.01 0.02 -0.04 14 1 0.00 -0.08 0.27 -0.50 0.17 0.26 0.17 -0.01 -0.16 15 6 -0.02 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.01 0.02 16 6 0.01 0.00 0.00 0.04 -0.03 -0.03 0.07 0.02 0.04 17 6 0.01 0.00 0.00 -0.04 -0.03 0.03 0.07 -0.02 0.04 18 6 -0.02 0.00 0.02 0.04 -0.02 0.00 -0.03 -0.01 0.02 19 8 0.00 0.00 -0.01 0.00 0.04 0.00 -0.05 0.00 -0.06 20 1 -0.04 -0.03 0.04 -0.10 -0.08 0.07 -0.35 -0.10 0.30 21 1 -0.04 0.03 0.04 0.10 -0.08 -0.07 -0.35 0.10 0.30 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 25 26 27 A A A Frequencies -- 893.1413 897.7701 910.5029 Red. masses -- 3.7199 3.8610 2.7013 Frc consts -- 1.7483 1.8335 1.3194 IR Inten -- 2.8168 102.0858 17.1090 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 0.01 -0.01 -0.11 0.02 0.03 0.14 2 1 -0.05 0.10 -0.05 -0.08 -0.09 -0.24 0.06 0.16 0.24 3 1 -0.04 -0.07 0.02 -0.06 -0.12 -0.04 0.09 0.24 0.21 4 6 0.01 -0.02 -0.03 -0.01 -0.01 0.11 -0.02 0.03 -0.14 5 1 -0.04 0.07 0.02 0.06 -0.12 0.04 -0.09 0.24 -0.21 6 1 -0.05 -0.10 -0.05 0.08 -0.09 0.24 -0.06 0.16 -0.24 7 6 -0.02 0.01 0.03 0.00 0.04 0.04 0.02 -0.10 -0.08 8 1 -0.03 0.01 0.05 -0.09 0.02 0.13 -0.01 -0.10 -0.19 9 6 -0.02 0.00 0.02 0.06 0.00 0.03 -0.05 0.03 -0.04 10 1 0.12 0.01 -0.08 0.08 -0.12 0.10 -0.15 0.21 -0.10 11 6 -0.02 0.00 0.02 -0.06 0.00 -0.03 0.05 0.03 0.04 12 1 0.12 -0.01 -0.08 -0.08 -0.12 -0.10 0.15 0.21 0.10 13 6 -0.02 -0.01 0.03 0.00 0.04 -0.04 -0.02 -0.10 0.08 14 1 -0.03 -0.01 0.05 0.09 0.02 -0.13 0.01 -0.10 0.19 15 6 0.02 0.05 -0.05 -0.04 -0.12 -0.04 0.01 -0.05 0.01 16 6 0.15 0.01 0.19 0.01 0.03 -0.02 -0.06 0.01 -0.02 17 6 0.15 -0.01 0.19 -0.01 0.03 0.02 0.06 0.01 0.02 18 6 0.02 -0.05 -0.05 0.04 -0.12 0.04 -0.01 -0.05 -0.01 19 8 -0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.18 0.00 20 1 0.54 0.22 -0.10 -0.46 -0.01 0.18 0.16 0.18 -0.23 21 1 0.54 -0.22 -0.10 0.46 -0.01 -0.18 -0.16 0.18 0.23 22 8 -0.04 0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 23 8 -0.04 -0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 957.0421 981.1348 985.6649 Red. masses -- 1.4995 1.7819 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9259 8.9317 1.2088 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.02 0.01 0.03 -0.07 0.01 0.05 -0.01 2 1 -0.04 0.10 -0.03 -0.04 0.07 -0.12 -0.01 0.18 0.03 3 1 0.01 0.11 0.18 -0.03 0.04 0.05 -0.02 0.00 0.02 4 6 -0.04 0.02 -0.02 -0.01 0.03 0.07 0.01 -0.05 -0.01 5 1 -0.01 0.11 -0.18 0.03 0.04 -0.05 -0.02 0.00 0.02 6 1 0.04 0.10 0.03 0.04 0.07 0.12 -0.01 -0.18 0.03 7 6 0.01 -0.08 -0.04 0.00 -0.09 0.00 -0.04 -0.03 0.06 8 1 0.05 -0.06 -0.15 -0.02 -0.09 -0.05 0.52 0.06 -0.10 9 6 0.01 0.03 -0.01 -0.04 0.04 0.13 0.01 -0.04 -0.05 10 1 -0.12 0.11 0.03 0.54 0.12 -0.34 -0.23 -0.11 0.16 11 6 -0.01 0.03 0.01 0.04 0.04 -0.13 0.01 0.04 -0.05 12 1 0.12 0.11 -0.03 -0.54 0.12 0.34 -0.23 0.11 0.16 13 6 -0.01 -0.08 0.04 0.00 -0.09 0.00 -0.04 0.03 0.06 14 1 -0.05 -0.06 0.15 0.02 -0.09 0.05 0.52 -0.06 -0.10 15 6 -0.03 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 16 6 0.08 0.01 0.01 -0.01 0.00 0.01 -0.03 0.01 0.01 17 6 -0.08 0.01 -0.01 0.01 0.00 -0.01 -0.03 -0.01 0.01 18 6 0.03 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 19 8 0.00 -0.04 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 20 1 -0.42 -0.22 0.38 0.05 0.04 -0.04 0.12 0.17 -0.17 21 1 0.42 -0.22 -0.38 -0.05 0.04 0.04 0.12 -0.17 -0.17 22 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1023.5698 1026.6459 1054.1566 Red. masses -- 1.6776 2.5312 1.8296 Frc consts -- 1.0356 1.5719 1.1979 IR Inten -- 3.3610 5.1300 5.8470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.07 0.03 0.14 0.06 0.15 -0.01 -0.01 2 1 0.04 0.03 0.03 0.00 0.14 0.02 -0.22 0.06 -0.36 3 1 -0.03 0.02 -0.14 0.04 0.31 0.25 -0.04 -0.12 0.39 4 6 0.05 0.03 0.07 0.03 -0.14 0.06 -0.15 -0.01 0.01 5 1 0.03 0.02 0.14 0.04 -0.31 0.25 0.04 -0.12 -0.39 6 1 -0.04 0.03 -0.03 0.00 -0.14 0.02 0.22 0.06 0.36 7 6 -0.04 -0.08 0.04 0.06 -0.12 -0.03 -0.08 0.02 0.06 8 1 0.47 0.01 -0.29 0.03 -0.17 0.33 0.21 0.07 -0.11 9 6 0.08 0.06 0.04 -0.11 -0.09 -0.05 -0.02 -0.01 -0.05 10 1 -0.19 -0.03 0.29 0.08 -0.04 -0.24 -0.05 0.00 -0.03 11 6 -0.08 0.06 -0.04 -0.11 0.09 -0.05 0.02 -0.01 0.05 12 1 0.19 -0.03 -0.29 0.08 0.04 -0.24 0.05 0.00 0.03 13 6 0.04 -0.08 -0.04 0.06 0.12 -0.03 0.08 0.02 -0.06 14 1 -0.47 0.01 0.29 0.03 0.17 0.33 -0.21 0.07 0.11 15 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 16 6 -0.03 -0.01 0.00 0.02 -0.02 -0.01 -0.02 0.00 0.03 17 6 0.03 -0.01 0.00 0.02 0.02 -0.01 0.02 0.00 -0.03 18 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 19 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.08 0.06 -0.10 -0.05 -0.17 0.14 0.20 0.03 -0.07 21 1 -0.08 0.06 0.10 -0.05 0.17 0.14 -0.20 0.03 0.07 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1068.8445 1074.9262 1114.3610 Red. masses -- 1.2654 2.3387 1.7270 Frc consts -- 0.8517 1.5921 1.2635 IR Inten -- 9.0265 17.8958 0.9168 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 -0.03 0.00 0.00 0.02 0.11 0.05 2 1 -0.01 -0.06 -0.03 0.05 -0.02 0.07 0.01 0.27 0.11 3 1 0.02 0.09 0.06 0.01 0.04 -0.08 0.01 0.15 0.12 4 6 0.01 -0.02 0.02 0.03 0.00 0.00 0.02 -0.11 0.05 5 1 0.02 -0.09 0.06 -0.01 0.04 0.08 0.01 -0.15 0.12 6 1 -0.01 0.06 -0.03 -0.05 -0.02 -0.07 0.01 -0.27 0.11 7 6 0.01 0.00 -0.03 0.01 0.00 -0.01 -0.05 0.01 -0.06 8 1 -0.13 -0.02 0.03 -0.03 -0.01 -0.02 -0.08 0.04 -0.35 9 6 -0.01 -0.01 0.01 0.01 0.00 0.02 0.05 0.10 0.03 10 1 0.04 -0.02 -0.03 0.01 -0.02 0.04 -0.14 0.44 -0.07 11 6 -0.01 0.01 0.01 -0.01 0.00 -0.02 0.05 -0.10 0.03 12 1 0.04 0.02 -0.03 -0.01 -0.02 -0.04 -0.14 -0.44 -0.07 13 6 0.01 0.00 -0.03 -0.01 0.00 0.01 -0.05 -0.01 -0.06 14 1 -0.13 0.02 0.03 0.03 -0.01 0.02 -0.08 -0.04 -0.35 15 6 -0.03 -0.01 -0.01 -0.10 -0.08 -0.13 0.00 0.00 0.00 16 6 0.02 0.08 0.02 0.07 0.06 0.13 0.00 0.00 0.00 17 6 0.02 -0.08 0.02 -0.07 0.06 -0.13 0.00 0.00 0.00 18 6 -0.03 0.01 -0.01 0.10 -0.08 0.13 0.00 0.00 0.00 19 8 0.03 0.00 0.03 0.00 0.02 0.00 0.00 0.00 0.00 20 1 -0.29 0.56 -0.23 0.60 -0.20 0.14 0.01 -0.02 0.01 21 1 -0.29 -0.56 -0.23 -0.60 -0.20 -0.14 0.01 0.02 0.01 22 8 0.00 0.02 0.00 0.01 0.02 0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.4575 1186.6369 1233.3354 Red. masses -- 1.1873 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6782 2.1346 7.9162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.04 0.01 0.00 2 1 0.00 -0.11 -0.04 0.02 0.00 0.04 0.11 0.43 0.36 3 1 -0.01 -0.05 -0.04 -0.05 -0.27 -0.19 -0.06 -0.22 -0.21 4 6 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.04 -0.01 0.00 5 1 0.01 -0.05 0.04 -0.05 0.27 -0.19 -0.06 0.22 -0.21 6 1 0.00 -0.11 0.04 0.02 0.00 0.04 0.11 -0.43 0.36 7 6 0.05 -0.03 0.05 0.02 0.00 0.01 0.04 -0.01 -0.02 8 1 0.28 -0.05 0.47 0.16 -0.02 0.36 -0.12 -0.03 -0.05 9 6 -0.02 0.03 -0.02 -0.01 0.02 -0.01 0.00 -0.02 0.01 10 1 -0.17 0.35 -0.15 -0.18 0.40 -0.16 0.08 -0.19 0.07 11 6 0.02 0.03 0.02 -0.01 -0.02 -0.01 0.00 0.02 0.01 12 1 0.17 0.35 0.15 -0.18 -0.40 -0.16 0.08 0.19 0.07 13 6 -0.05 -0.03 -0.05 0.02 0.00 0.01 0.04 0.01 -0.02 14 1 -0.28 -0.05 -0.46 0.16 0.02 0.36 -0.12 0.03 -0.05 15 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 18 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 1 0.02 -0.02 0.01 -0.07 0.06 -0.02 -0.07 0.04 -0.02 21 1 -0.02 -0.02 -0.01 -0.07 -0.06 -0.02 -0.07 -0.04 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1267.6083 1288.9913 1317.1457 Red. masses -- 7.3460 1.0896 2.0472 Frc consts -- 6.9546 1.0667 2.0926 IR Inten -- 296.3123 1.8950 7.0170 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 0.05 0.00 -0.01 0.01 0.12 0.08 2 1 -0.02 -0.27 -0.16 0.04 0.48 0.21 -0.05 -0.28 -0.19 3 1 -0.01 -0.04 0.03 -0.07 -0.43 -0.16 -0.08 -0.42 -0.30 4 6 0.02 -0.03 0.02 -0.05 0.00 0.01 0.01 -0.12 0.08 5 1 -0.01 0.04 0.03 0.07 -0.43 0.15 -0.08 0.42 -0.30 6 1 -0.02 0.27 -0.16 -0.04 0.48 -0.21 -0.05 0.28 -0.19 7 6 -0.04 0.01 -0.04 0.02 0.00 -0.01 -0.05 -0.02 -0.10 8 1 0.10 0.02 0.08 0.00 -0.01 0.03 0.04 -0.01 -0.01 9 6 0.03 -0.02 0.01 0.00 0.00 0.01 0.05 -0.06 0.05 10 1 -0.03 0.03 0.02 -0.02 0.03 0.00 0.09 -0.14 0.09 11 6 0.03 0.02 0.01 0.00 0.00 -0.01 0.05 0.06 0.05 12 1 -0.03 -0.03 0.02 0.02 0.03 0.00 0.09 0.14 0.09 13 6 -0.04 -0.01 -0.04 -0.02 0.00 0.01 -0.05 0.02 -0.10 14 1 0.10 -0.02 0.08 0.00 -0.01 -0.03 0.04 0.01 -0.01 15 6 0.29 0.17 0.28 0.00 0.00 0.00 -0.02 -0.02 -0.04 16 6 -0.13 0.08 -0.10 0.00 0.00 -0.01 -0.01 0.03 0.02 17 6 -0.13 -0.08 -0.10 0.00 0.00 0.01 -0.01 -0.03 0.02 18 6 0.29 -0.17 0.28 0.00 0.00 0.00 -0.02 0.02 -0.04 19 8 -0.18 0.00 -0.18 0.00 0.00 0.00 0.01 0.00 0.02 20 1 -0.15 0.21 -0.21 0.01 -0.03 0.02 0.12 -0.08 0.06 21 1 -0.15 -0.21 -0.21 -0.01 -0.03 -0.02 0.12 0.08 0.06 22 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 23 8 -0.03 0.08 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1342.3254 1369.9575 1405.9488 Red. masses -- 1.7266 1.3203 1.5946 Frc consts -- 1.8330 1.4599 1.8571 IR Inten -- 1.3365 1.0246 2.1887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.08 0.06 -0.03 -0.05 -0.09 2 1 0.01 0.03 0.02 -0.04 -0.30 -0.18 0.05 0.19 0.11 3 1 -0.01 -0.04 -0.01 -0.06 -0.34 -0.23 0.01 0.24 0.14 4 6 0.00 0.00 0.00 -0.01 0.08 -0.06 0.03 -0.05 0.09 5 1 0.01 -0.04 0.01 0.06 -0.34 0.23 -0.01 0.24 -0.14 6 1 -0.01 0.03 -0.02 0.04 -0.30 0.18 -0.05 0.19 -0.11 7 6 0.01 0.00 0.00 0.02 -0.01 0.03 0.04 0.04 0.09 8 1 0.00 0.00 0.02 -0.16 -0.01 -0.29 -0.20 0.05 -0.30 9 6 0.01 0.00 0.00 0.02 -0.03 0.02 0.01 -0.06 0.00 10 1 -0.02 0.03 0.00 -0.11 0.24 -0.09 -0.20 0.38 -0.15 11 6 -0.01 0.00 0.00 -0.02 -0.03 -0.02 -0.01 -0.06 0.00 12 1 0.02 0.03 0.00 0.11 0.24 0.09 0.20 0.38 0.15 13 6 -0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.04 0.04 -0.09 14 1 0.00 0.00 -0.02 0.16 -0.01 0.29 0.20 0.05 0.30 15 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 0.58 -0.26 0.00 -0.01 0.00 0.02 0.00 -0.01 21 1 0.23 0.58 0.26 0.00 -0.01 0.00 -0.02 0.00 0.01 22 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.2650 1479.2752 1523.9906 Red. masses -- 2.9880 1.9504 1.1303 Frc consts -- 3.6013 2.5147 1.5467 IR Inten -- 19.7201 3.0464 8.9363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.01 -0.01 0.04 -0.02 -0.01 0.04 -0.04 2 1 0.02 0.23 0.16 0.00 -0.12 -0.09 0.35 -0.23 0.23 3 1 0.06 0.20 0.13 -0.05 -0.15 -0.14 -0.25 -0.22 0.38 4 6 -0.01 0.07 -0.01 -0.01 -0.04 -0.02 0.01 0.04 0.04 5 1 0.06 -0.20 0.13 -0.05 0.15 -0.14 0.25 -0.22 -0.38 6 1 0.02 -0.23 0.16 0.00 0.12 -0.09 -0.35 -0.23 -0.23 7 6 -0.01 0.06 -0.07 0.09 -0.01 0.13 0.02 -0.01 0.01 8 1 0.03 0.03 0.27 -0.30 -0.01 -0.44 -0.02 -0.01 -0.03 9 6 0.03 -0.07 0.02 -0.03 -0.08 -0.04 -0.03 0.02 -0.02 10 1 -0.07 0.10 -0.02 -0.18 0.20 -0.16 0.02 -0.09 0.02 11 6 0.03 0.07 0.02 -0.03 0.08 -0.04 0.03 0.02 0.02 12 1 -0.07 -0.10 -0.02 -0.18 -0.20 -0.16 -0.02 -0.09 -0.02 13 6 -0.01 -0.06 -0.07 0.09 0.01 0.13 -0.02 -0.01 -0.01 14 1 0.03 -0.03 0.27 -0.30 0.01 -0.44 0.02 -0.01 0.03 15 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 0.25 0.00 -0.01 0.08 -0.01 0.00 0.00 0.00 17 6 -0.05 -0.25 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 18 6 -0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.32 -0.17 0.22 0.07 -0.03 0.06 0.00 0.00 0.00 21 1 0.32 0.17 0.22 0.07 0.03 0.06 0.00 0.00 0.00 22 8 0.02 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.02 0.02 0.01 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.6930 1557.5804 1589.3835 Red. masses -- 1.8623 1.6764 3.1804 Frc consts -- 2.5877 2.3963 4.7336 IR Inten -- 8.6052 0.7823 10.4981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.04 0.01 0.00 0.05 -0.02 0.00 -0.02 2 1 0.31 -0.26 0.18 -0.32 0.15 -0.25 -0.15 0.10 -0.11 3 1 -0.23 -0.24 0.31 0.21 0.13 -0.42 0.09 0.04 -0.28 4 6 -0.01 -0.05 -0.04 0.01 0.00 0.05 0.02 0.00 0.02 5 1 -0.23 0.24 0.31 0.21 -0.13 -0.42 -0.09 0.04 0.28 6 1 0.31 0.26 0.18 -0.32 -0.15 -0.25 0.15 0.10 0.11 7 6 0.02 -0.05 0.02 0.03 -0.05 0.03 0.13 -0.07 0.15 8 1 0.06 -0.05 0.02 0.04 -0.06 0.02 -0.13 -0.09 -0.23 9 6 -0.04 0.15 -0.03 -0.04 0.13 -0.03 -0.14 0.11 -0.14 10 1 0.12 -0.15 0.08 0.10 -0.13 0.06 0.09 -0.42 0.04 11 6 -0.04 -0.15 -0.03 -0.04 -0.13 -0.03 0.14 0.11 0.14 12 1 0.12 0.15 0.08 0.10 0.13 0.06 -0.09 -0.42 -0.04 13 6 0.02 0.05 0.02 0.03 0.05 0.03 -0.13 -0.07 -0.15 14 1 0.06 0.05 0.02 0.04 0.06 0.02 0.13 -0.09 0.23 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.08 -0.01 0.00 0.07 -0.01 0.01 0.00 0.00 17 6 0.00 -0.08 -0.01 0.00 -0.07 -0.01 -0.01 0.00 0.00 18 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 -0.03 0.08 0.02 -0.02 0.06 -0.02 0.01 0.00 21 1 0.04 0.03 0.08 0.02 0.02 0.06 0.02 0.01 0.00 22 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.9027 1905.2544 3035.2708 Red. masses -- 12.7125 12.5294 1.0748 Frc consts -- 25.5488 26.7970 5.8340 IR Inten -- 555.1328 253.6543 11.6349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 2 1 0.02 0.00 0.02 0.01 0.02 0.01 0.48 0.22 -0.45 3 1 -0.01 0.02 0.03 0.01 0.03 0.02 -0.11 0.04 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.04 5 1 0.01 0.02 -0.03 0.01 -0.03 0.02 0.11 0.04 0.02 6 1 -0.02 0.00 -0.02 0.01 -0.02 0.01 -0.48 0.22 0.45 7 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.04 0.00 0.00 -0.03 0.00 0.01 0.00 -0.01 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.04 0.00 0.00 -0.03 0.00 0.01 0.00 -0.01 0.00 15 6 -0.23 0.50 -0.17 -0.21 0.53 -0.15 0.00 0.00 0.00 16 6 0.03 -0.05 0.03 0.03 -0.04 0.02 0.00 0.00 0.00 17 6 -0.03 -0.05 -0.03 0.03 0.04 0.02 0.00 0.00 0.00 18 6 0.23 0.50 0.17 -0.21 -0.53 -0.15 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.03 0.00 0.03 0.00 0.00 0.00 20 1 -0.04 0.11 -0.05 -0.06 0.12 -0.03 0.00 0.00 0.00 21 1 0.04 0.11 0.05 -0.06 -0.12 -0.03 0.00 0.00 0.00 22 8 0.13 -0.34 0.09 0.12 -0.32 0.08 0.00 0.00 0.00 23 8 -0.13 -0.34 -0.09 0.12 0.32 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4302 3102.2433 3115.5180 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1823 6.2505 IR Inten -- 28.7449 3.3898 9.6812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 -0.06 0.02 -0.01 -0.06 0.02 -0.01 2 1 0.47 0.21 -0.44 0.06 0.04 -0.07 0.11 0.06 -0.12 3 1 -0.17 0.06 -0.04 0.62 -0.25 0.21 0.60 -0.25 0.21 4 6 -0.03 0.02 0.04 0.06 0.02 0.01 -0.06 -0.02 -0.01 5 1 -0.17 -0.06 -0.04 -0.61 -0.25 -0.21 0.60 0.25 0.21 6 1 0.47 -0.21 -0.44 -0.06 0.04 0.07 0.11 -0.06 -0.12 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7150 3184.7931 3195.2539 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4397 6.5046 6.5729 IR Inten -- 1.0189 7.2253 15.7553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 1 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 7 6 0.00 0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 8 1 0.03 -0.29 -0.03 -0.06 0.50 0.05 -0.08 0.63 0.06 9 6 -0.03 -0.03 -0.04 0.02 0.02 0.03 -0.01 -0.01 -0.02 10 1 0.32 0.32 0.46 -0.24 -0.24 -0.35 0.14 0.14 0.21 11 6 0.03 -0.03 0.04 0.02 -0.02 0.03 0.01 -0.01 0.02 12 1 -0.32 0.32 -0.46 -0.24 0.24 -0.34 -0.15 0.14 -0.21 13 6 0.00 0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 14 1 -0.03 -0.29 0.03 -0.06 -0.50 0.05 0.08 0.63 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.7702 3266.1777 3279.3012 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6270 6.8491 6.9618 IR Inten -- 13.3776 1.4663 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 0.48 0.05 0.00 0.01 0.00 0.00 0.01 0.00 9 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.25 0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.25 -0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 -0.48 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 17 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.20 0.42 0.53 0.20 0.42 0.53 21 1 0.00 0.00 0.00 -0.20 0.42 -0.53 0.20 -0.42 0.53 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.132842104.258452731.85653 X 1.00000 0.00000 -0.00014 Y 0.00000 1.00000 0.00000 Z 0.00014 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19588 0.85766 0.66063 1 imaginary frequencies ignored. Zero-point vibrational energy 475998.5 (Joules/Mol) 113.76638 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.53 156.95 195.25 232.51 261.30 (Kelvin) 321.50 342.33 524.03 585.40 596.09 759.62 804.53 852.29 865.24 902.96 1019.64 1054.06 1070.87 1100.64 1190.11 1205.97 1206.60 1257.11 1285.03 1291.69 1310.01 1376.97 1411.63 1418.15 1472.69 1477.11 1516.69 1537.83 1546.58 1603.31 1699.85 1707.30 1774.49 1823.80 1854.57 1895.08 1931.30 1971.06 2022.84 2057.83 2128.34 2192.68 2209.52 2241.01 2286.77 2657.28 2741.23 4367.07 4391.76 4463.43 4482.53 4566.26 4582.20 4597.25 4606.63 4699.30 4718.18 Zero-point correction= 0.181298 (Hartree/Particle) Thermal correction to Energy= 0.191649 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498013 Sum of electronic and thermal Energies= -612.487662 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.072 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.484 34.844 28.094 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192155D-66 -66.716349 -153.620070 Total V=0 0.473031D+17 16.674890 38.395353 Vib (Bot) 0.195140D-80 -80.709653 -185.840844 Vib (Bot) 1 0.388542D+01 0.589438 1.357230 Vib (Bot) 2 0.187787D+01 0.273667 0.630141 Vib (Bot) 3 0.150007D+01 0.176111 0.405511 Vib (Bot) 4 0.125040D+01 0.097050 0.223465 Vib (Bot) 5 0.110529D+01 0.043476 0.100108 Vib (Bot) 6 0.883909D+00 -0.053592 -0.123401 Vib (Bot) 7 0.824867D+00 -0.083616 -0.192533 Vib (Bot) 8 0.501819D+00 -0.299453 -0.689516 Vib (Bot) 9 0.435843D+00 -0.360670 -0.830473 Vib (Bot) 10 0.425655D+00 -0.370943 -0.854127 Vib (Bot) 11 0.303491D+00 -0.517855 -1.192405 Vib (Bot) 12 0.278172D+00 -0.555687 -1.279516 Vib (Bot) 13 0.254048D+00 -0.595084 -1.370232 Vib (Bot) 14 0.247948D+00 -0.605639 -1.394535 Vib (V=0) 0.480381D+03 2.681585 6.174579 Vib (V=0) 1 0.441746D+01 0.645172 1.485564 Vib (V=0) 2 0.244330D+01 0.387977 0.893349 Vib (V=0) 3 0.208120D+01 0.318315 0.732946 Vib (V=0) 4 0.184666D+01 0.266388 0.613381 Vib (V=0) 5 0.171312D+01 0.233788 0.538318 Vib (V=0) 6 0.151553D+01 0.180564 0.415763 Vib (V=0) 7 0.146458D+01 0.165712 0.381565 Vib (V=0) 8 0.120839D+01 0.082209 0.189292 Vib (V=0) 9 0.116329D+01 0.065690 0.151256 Vib (V=0) 10 0.115664D+01 0.063200 0.145523 Vib (V=0) 11 0.108490D+01 0.035389 0.081487 Vib (V=0) 12 0.107217D+01 0.030264 0.069686 Vib (V=0) 13 0.106084D+01 0.025649 0.059060 Vib (V=0) 14 0.105810D+01 0.024528 0.056477 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105436D+07 6.022989 13.868444 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000830 -0.000002062 -0.000000002 2 1 -0.000002353 0.000000570 -0.000001176 3 1 -0.000002364 0.000000708 -0.000001212 4 6 -0.000003416 -0.000000424 -0.000002743 5 1 -0.000001519 -0.000000322 0.000002809 6 1 -0.000002463 0.000000328 -0.000001962 7 6 -0.000001242 0.000001763 -0.000003264 8 1 -0.000000326 -0.000000521 -0.000000555 9 6 0.000001151 -0.000000786 0.000000086 10 1 0.000000935 -0.000000272 -0.000002442 11 6 0.000000189 -0.000001040 -0.000004673 12 1 0.000002416 -0.000000064 -0.000002657 13 6 0.000001700 0.000002285 0.000002033 14 1 -0.000000093 -0.000000612 -0.000001116 15 6 0.000000006 0.000001112 0.000002239 16 6 0.000000378 0.000000563 0.000003559 17 6 0.000003075 -0.000000300 -0.000000391 18 6 -0.000002087 0.000001382 0.000002260 19 8 0.000001806 -0.000000631 0.000002752 20 1 0.000002472 0.000000361 0.000000739 21 1 0.000002356 0.000000194 0.000000875 22 8 0.000001058 -0.000001056 0.000003110 23 8 -0.000000848 -0.000001176 0.000001730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004673 RMS 0.000001769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001240 RMS 0.000000229 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00918 0.00029 0.00073 0.00122 0.00189 Eigenvalues --- 0.00314 0.00325 0.00376 0.00580 0.00602 Eigenvalues --- 0.00687 0.00808 0.00814 0.00945 0.01025 Eigenvalues --- 0.01076 0.01177 0.01305 0.01306 0.01358 Eigenvalues --- 0.01443 0.01498 0.01648 0.01716 0.01818 Eigenvalues --- 0.01981 0.02442 0.02447 0.02509 0.02793 Eigenvalues --- 0.03061 0.03694 0.03763 0.04209 0.05023 Eigenvalues --- 0.05843 0.06097 0.06618 0.07855 0.09709 Eigenvalues --- 0.09774 0.10098 0.10756 0.15258 0.16397 Eigenvalues --- 0.17723 0.20167 0.20560 0.23396 0.25261 Eigenvalues --- 0.25754 0.26347 0.26591 0.27555 0.27918 Eigenvalues --- 0.30577 0.32743 0.33091 0.35777 0.35818 Eigenvalues --- 0.41169 0.72188 0.72928 Eigenvectors required to have negative eigenvalues: R33 R21 R36 R23 R13 1 0.31609 0.31516 0.22989 0.22878 0.17820 R6 R22 R35 R34 R20 1 0.17814 0.17194 0.17098 0.16620 0.16527 Angle between quadratic step and forces= 72.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R2 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R3 2.94492 0.00000 0.00000 0.00000 0.00000 2.94492 R4 2.86205 0.00000 0.00000 -0.00001 -0.00001 2.86205 R5 5.72197 0.00000 0.00000 0.00001 0.00001 5.72198 R6 5.55641 0.00000 0.00000 -0.00004 -0.00004 5.55637 R7 4.78036 0.00000 0.00000 -0.00014 -0.00014 4.78021 R8 5.27542 0.00000 0.00000 0.00009 0.00009 5.27551 R9 5.30897 0.00000 0.00000 -0.00019 -0.00019 5.30878 R10 2.06645 0.00000 0.00000 0.00000 0.00000 2.06646 R11 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R12 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R13 5.55633 0.00000 0.00000 0.00003 0.00003 5.55636 R14 5.72192 0.00000 0.00000 0.00006 0.00006 5.72198 R15 4.78000 0.00000 0.00000 0.00020 0.00020 4.78020 R16 5.27545 0.00000 0.00000 0.00005 0.00005 5.27551 R17 5.30848 0.00000 0.00000 0.00028 0.00028 5.30876 R18 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R19 2.62939 0.00000 0.00000 -0.00001 -0.00001 2.62938 R20 5.51895 0.00000 0.00000 0.00023 0.00023 5.51918 R21 4.32844 0.00000 0.00000 0.00011 0.00011 4.32855 R22 4.81831 0.00000 0.00000 0.00003 0.00003 4.81834 R23 5.05413 0.00000 0.00000 0.00015 0.00015 5.05428 R24 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R25 2.65213 0.00000 0.00000 0.00000 0.00000 2.65213 R26 5.24871 0.00000 0.00000 0.00011 0.00011 5.24883 R27 5.33722 0.00000 0.00000 0.00013 0.00013 5.33735 R28 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R29 2.62937 0.00000 0.00000 0.00001 0.00001 2.62938 R30 5.24894 0.00000 0.00000 -0.00010 -0.00010 5.24883 R31 5.33749 0.00000 0.00000 -0.00014 -0.00014 5.33735 R32 2.05501 0.00000 0.00000 0.00000 0.00000 2.05500 R33 4.32865 0.00000 0.00000 -0.00010 -0.00010 4.32855 R34 5.51936 0.00000 0.00000 -0.00017 -0.00017 5.51919 R35 4.81839 0.00000 0.00000 -0.00005 -0.00005 4.81834 R36 5.05441 0.00000 0.00000 -0.00012 -0.00012 5.05429 R37 2.79571 0.00000 0.00000 0.00000 0.00000 2.79571 R38 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R39 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R40 2.64166 0.00000 0.00000 0.00000 0.00000 2.64165 R41 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R42 2.79571 0.00000 0.00000 0.00000 0.00000 2.79571 R43 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R44 2.64595 0.00000 0.00000 0.00000 0.00000 2.64594 R45 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 A1 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A2 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A3 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A4 2.65094 0.00000 0.00000 -0.00001 -0.00001 2.65093 A5 2.72173 0.00000 0.00000 0.00005 0.00005 2.72179 A6 1.94925 0.00000 0.00000 0.00000 0.00000 1.94925 A7 1.93409 0.00000 0.00000 -0.00001 -0.00001 1.93408 A8 1.42687 0.00000 0.00000 -0.00008 -0.00008 1.42679 A9 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A10 1.68980 0.00000 0.00000 -0.00003 -0.00003 1.68977 A11 1.54350 0.00000 0.00000 0.00000 0.00000 1.54350 A12 1.92570 0.00000 0.00000 0.00004 0.00004 1.92573 A13 2.15721 0.00000 0.00000 0.00012 0.00012 2.15733 A14 0.83552 0.00000 0.00000 0.00001 0.00001 0.83553 A15 1.94926 0.00000 0.00000 -0.00001 -0.00001 1.94925 A16 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A17 1.96956 0.00000 0.00000 0.00001 0.00001 1.96957 A18 1.54351 0.00000 0.00000 0.00000 0.00000 1.54350 A19 1.68974 0.00000 0.00000 0.00003 0.00003 1.68977 A20 1.83988 0.00000 0.00000 0.00000 0.00000 1.83987 A21 1.93406 0.00000 0.00000 0.00002 0.00002 1.93408 A22 1.42671 0.00000 0.00000 0.00008 0.00008 1.42679 A23 1.85775 0.00000 0.00000 -0.00002 -0.00002 1.85773 A24 2.72184 0.00000 0.00000 -0.00005 -0.00005 2.72179 A25 2.65092 0.00000 0.00000 0.00001 0.00001 2.65093 A26 1.92576 0.00000 0.00000 -0.00002 -0.00002 1.92574 A27 2.15747 0.00000 0.00000 -0.00013 -0.00013 2.15734 A28 0.83556 0.00000 0.00000 -0.00003 -0.00003 0.83553 A29 2.02652 0.00000 0.00000 0.00000 0.00000 2.02652 A30 2.08268 0.00000 0.00000 0.00002 0.00002 2.08270 A31 2.15835 0.00000 0.00000 -0.00007 -0.00007 2.15827 A32 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A33 1.52348 0.00000 0.00000 0.00007 0.00007 1.52355 A34 1.43476 0.00000 0.00000 0.00000 0.00000 1.43477 A35 2.16787 0.00000 0.00000 -0.00003 -0.00003 2.16785 A36 0.82428 0.00000 0.00000 -0.00003 -0.00003 0.82426 A37 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A38 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A39 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A40 1.96375 0.00000 0.00000 0.00005 0.00005 1.96380 A41 1.57713 0.00000 0.00000 0.00006 0.00006 1.57719 A42 1.56984 0.00000 0.00000 -0.00004 -0.00004 1.56980 A43 1.79866 0.00000 0.00000 -0.00003 -0.00003 1.79864 A44 2.08824 0.00000 0.00000 0.00000 0.00000 2.08825 A45 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A46 1.56976 0.00000 0.00000 0.00004 0.00004 1.56980 A47 1.79861 0.00000 0.00000 0.00003 0.00003 1.79864 A48 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A49 1.96384 0.00000 0.00000 -0.00004 -0.00004 1.96380 A50 1.57724 0.00000 0.00000 -0.00005 -0.00005 1.57719 A51 2.08272 0.00000 0.00000 -0.00002 -0.00002 2.08270 A52 2.02651 0.00000 0.00000 0.00001 0.00001 2.02652 A53 2.15820 0.00000 0.00000 0.00007 0.00007 2.15827 A54 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A55 2.16783 0.00000 0.00000 0.00002 0.00002 2.16785 A56 1.52362 0.00000 0.00000 -0.00006 -0.00006 1.52356 A57 1.43476 0.00000 0.00000 0.00001 0.00001 1.43477 A58 0.82424 0.00000 0.00000 0.00002 0.00002 0.82425 A59 1.56865 0.00000 0.00000 0.00005 0.00005 1.56870 A60 1.83129 0.00000 0.00000 -0.00002 -0.00002 1.83127 A61 0.80306 0.00000 0.00000 -0.00002 -0.00002 0.80304 A62 1.61505 0.00000 0.00000 -0.00003 -0.00003 1.61502 A63 1.99302 0.00000 0.00000 0.00002 0.00002 1.99304 A64 1.80049 0.00000 0.00000 0.00002 0.00002 1.80050 A65 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A66 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A67 2.12041 0.00000 0.00000 -0.00001 -0.00001 2.12041 A68 0.80753 0.00000 0.00000 -0.00001 -0.00001 0.80752 A69 0.90681 0.00000 0.00000 0.00000 0.00000 0.90680 A70 1.59806 0.00000 0.00000 0.00003 0.00003 1.59809 A71 2.11049 0.00000 0.00000 -0.00004 -0.00004 2.11045 A72 1.86688 0.00000 0.00000 -0.00001 -0.00001 1.86687 A73 0.80922 0.00000 0.00000 -0.00002 -0.00002 0.80920 A74 1.57960 0.00000 0.00000 0.00009 0.00009 1.57969 A75 2.28083 0.00000 0.00000 -0.00003 -0.00003 2.28080 A76 1.32817 0.00000 0.00000 -0.00005 -0.00005 1.32812 A77 2.24517 0.00000 0.00000 0.00004 0.00004 2.24521 A78 1.57184 0.00000 0.00000 -0.00004 -0.00004 1.57180 A79 1.87253 0.00000 0.00000 0.00000 0.00000 1.87252 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.20583 0.00000 0.00000 0.00000 0.00000 2.20583 A82 0.90680 0.00000 0.00000 0.00000 0.00000 0.90680 A83 0.80752 0.00000 0.00000 0.00001 0.00001 0.80752 A84 1.59812 0.00000 0.00000 -0.00003 -0.00003 1.59809 A85 2.11043 0.00000 0.00000 0.00002 0.00002 2.11045 A86 0.80918 0.00000 0.00000 0.00002 0.00002 0.80920 A87 1.57175 0.00000 0.00000 0.00004 0.00004 1.57179 A88 2.24523 0.00000 0.00000 -0.00001 -0.00001 2.24522 A89 1.86685 0.00000 0.00000 0.00002 0.00002 1.86687 A90 2.28077 0.00000 0.00000 0.00003 0.00003 2.28080 A91 1.57977 0.00000 0.00000 -0.00007 -0.00007 1.57970 A92 1.32808 0.00000 0.00000 0.00004 0.00004 1.32812 A93 1.87252 0.00000 0.00000 0.00000 0.00000 1.87252 A94 2.20583 0.00000 0.00000 0.00000 0.00000 2.20583 A95 2.08130 0.00000 0.00000 -0.00001 -0.00001 2.08129 A96 1.56871 0.00000 0.00000 -0.00001 -0.00001 1.56870 A97 1.83125 0.00000 0.00000 0.00002 0.00002 1.83127 A98 0.80302 0.00000 0.00000 0.00002 0.00002 0.80304 A99 1.61501 0.00000 0.00000 0.00000 0.00000 1.61502 A100 1.99303 0.00000 0.00000 0.00001 0.00001 1.99304 A101 1.80052 0.00000 0.00000 -0.00002 -0.00002 1.80050 A102 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A103 2.27665 0.00000 0.00000 -0.00001 -0.00001 2.27664 A104 2.12040 0.00000 0.00000 0.00001 0.00001 2.12041 A105 0.87538 0.00000 0.00000 -0.00002 -0.00002 0.87537 A106 1.83397 0.00000 0.00000 -0.00001 -0.00001 1.83396 A107 1.83401 0.00000 0.00000 -0.00004 -0.00004 1.83396 A108 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 D1 -2.95253 0.00000 0.00000 0.00009 0.00009 -2.95244 D2 2.41927 0.00000 0.00000 0.00007 0.00007 2.41934 D3 -0.88442 0.00000 0.00000 0.00009 0.00009 -0.88433 D4 -1.79580 0.00000 0.00000 0.00007 0.00007 -1.79574 D5 1.32764 0.00000 0.00000 0.00007 0.00007 1.32771 D6 0.41625 0.00000 0.00000 0.00005 0.00005 0.41630 D7 0.59897 0.00000 0.00000 0.00006 0.00006 0.59903 D8 -0.31242 0.00000 0.00000 0.00004 0.00004 -0.31238 D9 2.02827 0.00000 0.00000 -0.00014 -0.00014 2.02813 D10 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00001 D11 -2.06234 0.00000 0.00000 -0.00011 -0.00011 -2.06245 D12 -2.85031 0.00000 0.00000 -0.00006 -0.00006 -2.85037 D13 2.95363 0.00000 0.00000 -0.00004 -0.00004 2.95359 D14 0.00015 0.00000 0.00000 -0.00014 -0.00014 0.00001 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-1.06114 0.00000 0.00000 0.00007 0.00007 -1.06107 D237 0.12235 0.00000 0.00000 -0.00002 -0.00002 0.12233 D238 2.06119 0.00000 0.00000 0.00008 0.00008 2.06127 D239 -3.03851 0.00000 0.00000 -0.00001 -0.00001 -3.03852 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-8.976334D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0979 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5584 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5145 -DE/DX = 0.0 ! ! R5 R(1,15) 3.0279 -DE/DX = 0.0 ! ! R6 R(1,16) 2.9403 -DE/DX = 0.0 ! ! R7 R(3,15) 2.5297 -DE/DX = 0.0 ! ! R8 R(3,19) 2.7916 -DE/DX = 0.0 ! ! R9 R(3,22) 2.8094 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0935 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0979 -DE/DX = 0.0 ! ! R12 R(4,13) 1.5145 -DE/DX = 0.0 ! ! R13 R(4,17) 2.9403 -DE/DX = 0.0 ! ! R14 R(4,18) 3.0279 -DE/DX = 0.0 ! ! R15 R(5,18) 2.5295 -DE/DX = 0.0 ! ! R16 R(5,19) 2.7916 -DE/DX = 0.0 ! ! R17 R(5,23) 2.8091 -DE/DX = 0.0 ! ! R18 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R19 R(7,9) 1.3914 -DE/DX = 0.0 ! ! R20 R(7,15) 2.9205 -DE/DX = 0.0 ! ! R21 R(7,16) 2.2905 -DE/DX = 0.0 ! ! R22 R(7,20) 2.5497 -DE/DX = 0.0 ! ! R23 R(8,16) 2.6745 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R25 R(9,11) 1.4034 -DE/DX = 0.0 ! ! R26 R(9,16) 2.7775 -DE/DX = 0.0 ! ! R27 R(9,20) 2.8243 -DE/DX = 0.0 ! ! R28 R(11,12) 1.0877 -DE/DX = 0.0 ! ! R29 R(11,13) 1.3914 -DE/DX = 0.0 ! ! R30 R(11,17) 2.7776 -DE/DX = 0.0 ! ! R31 R(11,21) 2.8245 -DE/DX = 0.0 ! ! R32 R(13,14) 1.0875 -DE/DX = 0.0 ! ! R33 R(13,17) 2.2906 -DE/DX = 0.0 ! ! R34 R(13,18) 2.9207 -DE/DX = 0.0 ! ! R35 R(13,21) 2.5498 -DE/DX = 0.0 ! ! R36 R(14,17) 2.6747 -DE/DX = 0.0 ! ! R37 R(15,16) 1.4794 -DE/DX = 0.0 ! ! R38 R(15,19) 1.4002 -DE/DX = 0.0 ! ! R39 R(15,22) 1.2021 -DE/DX = 0.0 ! ! R40 R(16,17) 1.3979 -DE/DX = 0.0 ! ! R41 R(16,20) 1.0801 -DE/DX = 0.0 ! ! R42 R(17,18) 1.4794 -DE/DX = 0.0 ! ! R43 R(17,21) 1.0801 -DE/DX = 0.0 ! ! R44 R(18,19) 1.4002 -DE/DX = 0.0 ! ! R45 R(18,23) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.4166 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2162 -DE/DX = 0.0 ! ! A3 A(2,1,7) 106.4391 -DE/DX = 0.0 ! ! A4 A(2,1,15) 151.8876 -DE/DX = 0.0 ! ! A5 A(2,1,16) 155.9438 -DE/DX = 0.0 ! ! A6 A(3,1,4) 111.6838 -DE/DX = 0.0 ! ! A7 A(3,1,7) 110.8154 -DE/DX = 0.0 ! ! A8 A(3,1,16) 81.7539 -DE/DX = 0.0 ! ! A9 A(4,1,7) 112.8483 -DE/DX = 0.0 ! ! A10 A(4,1,15) 96.8183 -DE/DX = 0.0 ! ! A11 A(4,1,16) 88.4361 -DE/DX = 0.0 ! ! A12 A(1,3,19) 110.3344 -DE/DX = 0.0 ! ! A13 A(1,3,22) 123.5991 -DE/DX = 0.0 ! ! A14 A(19,3,22) 47.8717 -DE/DX = 0.0 ! ! A15 A(1,4,5) 111.6846 -DE/DX = 0.0 ! ! A16 A(1,4,6) 109.216 -DE/DX = 0.0 ! ! A17 A(1,4,13) 112.8473 -DE/DX = 0.0 ! ! A18 A(1,4,17) 88.4364 -DE/DX = 0.0 ! ! A19 A(1,4,18) 96.8152 -DE/DX = 0.0 ! ! A20 A(5,4,6) 105.4171 -DE/DX = 0.0 ! ! A21 A(5,4,13) 110.8134 -DE/DX = 0.0 ! ! A22 A(5,4,17) 81.7444 -DE/DX = 0.0 ! ! A23 A(6,4,13) 106.4412 -DE/DX = 0.0 ! ! A24 A(6,4,17) 155.9499 -DE/DX = 0.0 ! ! A25 A(6,4,18) 151.8868 -DE/DX = 0.0 ! ! A26 A(4,5,19) 110.3379 -DE/DX = 0.0 ! ! A27 A(4,5,23) 123.6141 -DE/DX = 0.0 ! ! A28 A(19,5,23) 47.8738 -DE/DX = 0.0 ! ! A29 A(1,7,8) 116.1113 -DE/DX = 0.0 ! ! A30 A(1,7,9) 119.3288 -DE/DX = 0.0 ! ! A31 A(1,7,20) 123.6642 -DE/DX = 0.0 ! ! A32 A(8,7,9) 119.6434 -DE/DX = 0.0 ! ! A33 A(8,7,15) 87.2892 -DE/DX = 0.0 ! ! A34 A(8,7,20) 82.2059 -DE/DX = 0.0 ! ! A35 A(9,7,15) 124.2101 -DE/DX = 0.0 ! ! A36 A(15,7,20) 47.228 -DE/DX = 0.0 ! ! A37 A(7,9,10) 120.1774 -DE/DX = 0.0 ! ! A38 A(7,9,11) 118.5757 -DE/DX = 0.0 ! ! A39 A(10,9,11) 119.6479 -DE/DX = 0.0 ! ! A40 A(10,9,16) 112.5148 -DE/DX = 0.0 ! ! A41 A(10,9,20) 90.3629 -DE/DX = 0.0 ! ! A42 A(11,9,16) 89.9451 -DE/DX = 0.0 ! ! A43 A(11,9,20) 103.0559 -DE/DX = 0.0 ! ! A44 A(9,11,12) 119.6476 -DE/DX = 0.0 ! ! A45 A(9,11,13) 118.5758 -DE/DX = 0.0 ! ! A46 A(9,11,17) 89.9406 -DE/DX = 0.0 ! ! A47 A(9,11,21) 103.0528 -DE/DX = 0.0 ! ! A48 A(12,11,13) 120.1775 -DE/DX = 0.0 ! ! A49 A(12,11,17) 112.5197 -DE/DX = 0.0 ! ! A50 A(12,11,21) 90.369 -DE/DX = 0.0 ! ! A51 A(4,13,11) 119.3308 -DE/DX = 0.0 ! ! A52 A(4,13,14) 116.1107 -DE/DX = 0.0 ! ! A53 A(4,13,21) 123.6559 -DE/DX = 0.0 ! ! A54 A(11,13,14) 119.6432 -DE/DX = 0.0 ! ! A55 A(11,13,18) 124.2073 -DE/DX = 0.0 ! ! A56 A(14,13,18) 87.2968 -DE/DX = 0.0 ! ! A57 A(14,13,21) 82.2058 -DE/DX = 0.0 ! ! A58 A(18,13,21) 47.2252 -DE/DX = 0.0 ! ! A59 A(1,15,19) 89.8768 -DE/DX = 0.0 ! ! A60 A(1,15,22) 104.925 -DE/DX = 0.0 ! ! A61 A(3,15,7) 46.0122 -DE/DX = 0.0 ! ! A62 A(3,15,16) 92.5357 -DE/DX = 0.0 ! ! A63 A(7,15,19) 114.1917 -DE/DX = 0.0 ! ! A64 A(7,15,22) 103.1602 -DE/DX = 0.0 ! ! A65 A(16,15,19) 108.0561 -DE/DX = 0.0 ! ! A66 A(16,15,22) 130.4417 -DE/DX = 0.0 ! ! A67 A(19,15,22) 121.4908 -DE/DX = 0.0 ! ! A68 A(1,16,8) 46.2681 -DE/DX = 0.0 ! ! A69 A(1,16,9) 51.9562 -DE/DX = 0.0 ! ! A70 A(1,16,17) 91.5622 -DE/DX = 0.0 ! ! A71 A(1,16,20) 120.922 -DE/DX = 0.0 ! ! A72 A(7,16,17) 106.9646 -DE/DX = 0.0 ! ! A73 A(8,16,9) 46.365 -DE/DX = 0.0 ! ! A74 A(8,16,15) 90.5045 -DE/DX = 0.0 ! ! A75 A(8,16,17) 130.6818 -DE/DX = 0.0 ! ! A76 A(8,16,20) 76.0985 -DE/DX = 0.0 ! ! A77 A(9,16,15) 128.639 -DE/DX = 0.0 ! ! A78 A(9,16,17) 90.0597 -DE/DX = 0.0 ! ! A79 A(15,16,17) 107.2878 -DE/DX = 0.0 ! ! A80 A(15,16,20) 119.249 -DE/DX = 0.0 ! ! A81 A(17,16,20) 126.3849 -DE/DX = 0.0 ! ! A82 A(4,17,11) 51.956 -DE/DX = 0.0 ! ! A83 A(4,17,14) 46.2674 -DE/DX = 0.0 ! ! A84 A(4,17,16) 91.5654 -DE/DX = 0.0 ! ! A85 A(4,17,21) 120.9185 -DE/DX = 0.0 ! ! A86 A(11,17,14) 46.3625 -DE/DX = 0.0 ! ! A87 A(11,17,16) 90.0545 -DE/DX = 0.0 ! ! A88 A(11,17,18) 128.6422 -DE/DX = 0.0 ! ! A89 A(13,17,16) 106.9628 -DE/DX = 0.0 ! ! A90 A(14,17,16) 130.6785 -DE/DX = 0.0 ! ! A91 A(14,17,18) 90.514 -DE/DX = 0.0 ! ! A92 A(14,17,21) 76.0936 -DE/DX = 0.0 ! ! A93 A(16,17,18) 107.2875 -DE/DX = 0.0 ! ! A94 A(16,17,21) 126.3847 -DE/DX = 0.0 ! ! A95 A(18,17,21) 119.2497 -DE/DX = 0.0 ! ! A96 A(4,18,19) 89.8806 -DE/DX = 0.0 ! ! A97 A(4,18,23) 104.9228 -DE/DX = 0.0 ! ! A98 A(5,18,13) 46.0098 -DE/DX = 0.0 ! ! A99 A(5,18,17) 92.5334 -DE/DX = 0.0 ! ! A100 A(13,18,19) 114.1924 -DE/DX = 0.0 ! ! A101 A(13,18,23) 103.1623 -DE/DX = 0.0 ! ! A102 A(17,18,19) 108.0563 -DE/DX = 0.0 ! ! A103 A(17,18,23) 130.4424 -DE/DX = 0.0 ! ! A104 A(19,18,23) 121.49 -DE/DX = 0.0 ! ! A105 A(3,19,5) 50.1558 -DE/DX = 0.0 ! ! A106 A(3,19,18) 105.0786 -DE/DX = 0.0 ! ! A107 A(5,19,15) 105.0808 -DE/DX = 0.0 ! ! A108 A(15,19,18) 108.8155 -DE/DX = 0.0 ! ! D1 D(2,1,3,19) -169.1673 -DE/DX = 0.0 ! ! D2 D(2,1,3,22) 138.6142 -DE/DX = 0.0 ! ! D3 D(4,1,3,19) -50.6734 -DE/DX = 0.0 ! ! D4 D(4,1,3,22) -102.8919 -DE/DX = 0.0 ! ! D5 D(7,1,3,19) 76.0679 -DE/DX = 0.0 ! ! D6 D(7,1,3,22) 23.8494 -DE/DX = 0.0 ! ! D7 D(16,1,3,19) 34.3182 -DE/DX = 0.0 ! ! D8 D(16,1,3,22) -17.9003 -DE/DX = 0.0 ! ! D9 D(2,1,4,5) 116.2116 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 0.0077 -DE/DX = 0.0 ! ! D11 D(2,1,4,13) -118.1633 -DE/DX = 0.0 ! ! D12 D(2,1,4,17) -163.311 -DE/DX = 0.0 ! ! D13 D(2,1,4,18) 169.2308 -DE/DX = 0.0 ! ! D14 D(3,1,4,5) 0.0086 -DE/DX = 0.0 ! ! D15 D(3,1,4,6) -116.1953 -DE/DX = 0.0 ! ! D16 D(3,1,4,13) 125.6337 -DE/DX = 0.0 ! ! D17 D(3,1,4,17) 80.486 -DE/DX = 0.0 ! ! D18 D(3,1,4,18) 53.0278 -DE/DX = 0.0 ! ! D19 D(7,1,4,5) -125.6193 -DE/DX = 0.0 ! ! D20 D(7,1,4,6) 118.1769 -DE/DX = 0.0 ! ! D21 D(7,1,4,13) 0.0059 -DE/DX = 0.0 ! ! D22 D(7,1,4,17) -45.1418 -DE/DX = 0.0 ! ! D23 D(7,1,4,18) -72.6 -DE/DX = 0.0 ! ! D24 D(15,1,4,5) -53.0221 -DE/DX = 0.0 ! ! D25 D(15,1,4,6) -169.2259 -DE/DX = 0.0 ! ! D26 D(15,1,4,13) 72.6031 -DE/DX = 0.0 ! ! D27 D(15,1,4,17) 27.4554 -DE/DX = 0.0 ! ! D28 D(15,1,4,18) -0.0028 -DE/DX = 0.0 ! ! D29 D(16,1,4,5) -80.479 -DE/DX = 0.0 ! ! D30 D(16,1,4,6) 163.3171 -DE/DX = 0.0 ! ! D31 D(16,1,4,13) 45.1461 -DE/DX = 0.0 ! ! D32 D(16,1,4,17) -0.0015 -DE/DX = 0.0 ! ! D33 D(16,1,4,18) -27.4598 -DE/DX = 0.0 ! ! D34 D(2,1,7,8) -69.0249 -DE/DX = 0.0 ! ! D35 D(2,1,7,9) 86.0928 -DE/DX = 0.0 ! ! D36 D(2,1,7,20) -167.3612 -DE/DX = 0.0 ! ! D37 D(3,1,7,8) 45.0978 -DE/DX = 0.0 ! ! D38 D(3,1,7,9) -159.7845 -DE/DX = 0.0 ! ! D39 D(3,1,7,20) -53.2385 -DE/DX = 0.0 ! ! D40 D(4,1,7,8) 171.1929 -DE/DX = 0.0 ! ! D41 D(4,1,7,9) -33.6894 -DE/DX = 0.0 ! ! D42 D(4,1,7,20) 72.8566 -DE/DX = 0.0 ! ! D43 D(2,1,15,19) -122.9683 -DE/DX = 0.0 ! ! D44 D(2,1,15,22) -0.2827 -DE/DX = 0.0 ! ! D45 D(4,1,15,19) 35.0473 -DE/DX = 0.0 ! ! D46 D(4,1,15,22) 157.7329 -DE/DX = 0.0 ! ! D47 D(2,1,16,8) -12.9098 -DE/DX = 0.0 ! ! D48 D(2,1,16,9) 49.4443 -DE/DX = 0.0 ! ! D49 D(2,1,16,17) 138.2974 -DE/DX = 0.0 ! ! D50 D(2,1,16,20) 3.2181 -DE/DX = 0.0 ! ! D51 D(3,1,16,8) 96.6209 -DE/DX = 0.0 ! ! D52 D(3,1,16,9) 158.975 -DE/DX = 0.0 ! ! D53 D(3,1,16,17) -112.1719 -DE/DX = 0.0 ! ! D54 D(3,1,16,20) 112.7488 -DE/DX = 0.0 ! ! D55 D(4,1,16,8) -151.2039 -DE/DX = 0.0 ! ! D56 D(4,1,16,9) -88.8498 -DE/DX = 0.0 ! ! D57 D(4,1,16,17) 0.0033 -DE/DX = 0.0 ! ! D58 D(4,1,16,20) -135.076 -DE/DX = 0.0 ! ! D59 D(1,3,19,5) 52.5205 -DE/DX = 0.0 ! ! D60 D(1,3,19,18) 16.0165 -DE/DX = 0.0 ! ! D61 D(22,3,19,5) 169.9431 -DE/DX = 0.0 ! ! D62 D(22,3,19,18) 133.4391 -DE/DX = 0.0 ! ! D63 D(1,4,5,19) 50.6614 -DE/DX = 0.0 ! ! D64 D(1,4,5,23) 102.8837 -DE/DX = 0.0 ! ! D65 D(6,4,5,19) 169.1557 -DE/DX = 0.0 ! ! D66 D(6,4,5,23) -138.622 -DE/DX = 0.0 ! ! D67 D(13,4,5,19) -76.0778 -DE/DX = 0.0 ! ! D68 D(13,4,5,23) -23.8555 -DE/DX = 0.0 ! ! D69 D(17,4,5,19) -34.3265 -DE/DX = 0.0 ! ! D70 D(17,4,5,23) 17.8958 -DE/DX = 0.0 ! ! D71 D(1,4,13,11) 33.6812 -DE/DX = 0.0 ! ! D72 D(1,4,13,14) -171.198 -DE/DX = 0.0 ! ! D73 D(1,4,13,21) -72.8672 -DE/DX = 0.0 ! ! D74 D(5,4,13,11) 159.775 -DE/DX = 0.0 ! ! D75 D(5,4,13,14) -45.1042 -DE/DX = 0.0 ! ! D76 D(5,4,13,21) 53.2266 -DE/DX = 0.0 ! ! D77 D(6,4,13,11) -86.1015 -DE/DX = 0.0 ! ! D78 D(6,4,13,14) 69.0193 -DE/DX = 0.0 ! ! D79 D(6,4,13,21) 167.3501 -DE/DX = 0.0 ! ! D80 D(1,4,17,11) 88.8472 -DE/DX = 0.0 ! ! D81 D(1,4,17,14) 151.1981 -DE/DX = 0.0 ! ! D82 D(1,4,17,16) 0.0033 -DE/DX = 0.0 ! ! D83 D(1,4,17,21) 135.0827 -DE/DX = 0.0 ! ! D84 D(5,4,17,11) -158.976 -DE/DX = 0.0 ! ! D85 D(5,4,17,14) -96.6252 -DE/DX = 0.0 ! ! D86 D(5,4,17,16) 112.18 -DE/DX = 0.0 ! ! D87 D(5,4,17,21) -112.7405 -DE/DX = 0.0 ! ! D88 D(6,4,17,11) -49.4621 -DE/DX = 0.0 ! ! D89 D(6,4,17,14) 12.8887 -DE/DX = 0.0 ! ! D90 D(6,4,17,16) -138.3061 -DE/DX = 0.0 ! ! D91 D(6,4,17,21) -3.2266 -DE/DX = 0.0 ! ! D92 D(1,4,18,19) -35.0394 -DE/DX = 0.0 ! ! D93 D(1,4,18,23) -157.7249 -DE/DX = 0.0 ! ! D94 D(6,4,18,19) 122.9545 -DE/DX = 0.0 ! ! D95 D(6,4,18,23) 0.269 -DE/DX = 0.0 ! ! D96 D(4,5,19,3) -52.5165 -DE/DX = 0.0 ! ! D97 D(4,5,19,15) -15.999 -DE/DX = 0.0 ! ! D98 D(23,5,19,3) -169.9565 -DE/DX = 0.0 ! ! D99 D(23,5,19,15) -133.439 -DE/DX = 0.0 ! ! D100 D(1,7,9,10) -158.871 -DE/DX = 0.0 ! ! D101 D(1,7,9,11) 35.5923 -DE/DX = 0.0 ! ! D102 D(8,7,9,10) -4.6376 -DE/DX = 0.0 ! ! D103 D(8,7,9,11) -170.1744 -DE/DX = 0.0 ! ! D104 D(15,7,9,10) 104.0912 -DE/DX = 0.0 ! ! D105 D(15,7,9,11) -61.4455 -DE/DX = 0.0 ! ! D106 D(8,7,15,3) -97.7364 -DE/DX = 0.0 ! ! D107 D(8,7,15,19) -153.9929 -DE/DX = 0.0 ! ! D108 D(8,7,15,22) -20.1139 -DE/DX = 0.0 ! ! D109 D(9,7,15,3) 137.753 -DE/DX = 0.0 ! ! D110 D(9,7,15,19) 81.4966 -DE/DX = 0.0 ! ! D111 D(9,7,15,22) -144.6244 -DE/DX = 0.0 ! ! D112 D(20,7,15,3) -179.6221 -DE/DX = 0.0 ! ! D113 D(20,7,15,19) 124.1214 -DE/DX = 0.0 ! ! D114 D(20,7,15,22) -101.9996 -DE/DX = 0.0 ! ! D115 D(7,9,11,12) 165.6167 -DE/DX = 0.0 ! ! D116 D(7,9,11,13) 0.0015 -DE/DX = 0.0 ! ! D117 D(7,9,11,17) 49.5061 -DE/DX = 0.0 ! ! D118 D(7,9,11,21) 67.5939 -DE/DX = 0.0 ! ! D119 D(10,9,11,12) 0.0016 -DE/DX = 0.0 ! ! D120 D(10,9,11,13) -165.6136 -DE/DX = 0.0 ! ! D121 D(10,9,11,17) -116.109 -DE/DX = 0.0 ! ! D122 D(10,9,11,21) -98.0211 -DE/DX = 0.0 ! ! D123 D(16,9,11,12) 116.1093 -DE/DX = 0.0 ! ! D124 D(16,9,11,13) -49.5059 -DE/DX = 0.0 ! ! D125 D(16,9,11,17) -0.0013 -DE/DX = 0.0 ! ! D126 D(16,9,11,21) 18.0866 -DE/DX = 0.0 ! ! D127 D(20,9,11,12) 98.0189 -DE/DX = 0.0 ! ! D128 D(20,9,11,13) -67.5963 -DE/DX = 0.0 ! ! D129 D(20,9,11,17) -18.0917 -DE/DX = 0.0 ! ! D130 D(20,9,11,21) -0.0038 -DE/DX = 0.0 ! ! D131 D(10,9,16,1) -145.7107 -DE/DX = 0.0 ! ! D132 D(10,9,16,8) -83.5326 -DE/DX = 0.0 ! ! D133 D(10,9,16,15) -125.2341 -DE/DX = 0.0 ! ! D134 D(10,9,16,17) 122.3523 -DE/DX = 0.0 ! ! D135 D(11,9,16,1) 91.9396 -DE/DX = 0.0 ! ! D136 D(11,9,16,8) 154.1177 -DE/DX = 0.0 ! ! D137 D(11,9,16,15) 112.4162 -DE/DX = 0.0 ! ! D138 D(11,9,16,17) 0.0026 -DE/DX = 0.0 ! ! D139 D(16,9,20,7) 60.459 -DE/DX = 0.0 ! ! D140 D(9,11,13,4) -35.592 -DE/DX = 0.0 ! ! D141 D(9,11,13,14) 170.1716 -DE/DX = 0.0 ! ! D142 D(9,11,13,18) 61.4339 -DE/DX = 0.0 ! ! D143 D(12,11,13,4) 158.8712 -DE/DX = 0.0 ! ! D144 D(12,11,13,14) 4.6348 -DE/DX = 0.0 ! ! D145 D(12,11,13,18) -104.1029 -DE/DX = 0.0 ! ! D146 D(9,11,17,4) -91.9425 -DE/DX = 0.0 ! ! D147 D(9,11,17,14) -154.1208 -DE/DX = 0.0 ! ! D148 D(9,11,17,16) 0.0026 -DE/DX = 0.0 ! ! D149 D(9,11,17,18) -112.407 -DE/DX = 0.0 ! ! D150 D(12,11,17,4) 145.709 -DE/DX = 0.0 ! ! D151 D(12,11,17,14) 83.5307 -DE/DX = 0.0 ! ! D152 D(12,11,17,16) -122.3459 -DE/DX = 0.0 ! ! D153 D(12,11,17,18) 125.2445 -DE/DX = 0.0 ! ! D154 D(11,13,18,5) -137.751 -DE/DX = 0.0 ! ! D155 D(11,13,18,19) -81.4836 -DE/DX = 0.0 ! ! D156 D(11,13,18,23) 144.6362 -DE/DX = 0.0 ! ! D157 D(14,13,18,5) 97.7337 -DE/DX = 0.0 ! ! D158 D(14,13,18,19) 154.0011 -DE/DX = 0.0 ! ! D159 D(14,13,18,23) 20.1209 -DE/DX = 0.0 ! ! D160 D(21,13,18,5) 179.6119 -DE/DX = 0.0 ! ! D161 D(21,13,18,19) -124.1206 -DE/DX = 0.0 ! ! D162 D(21,13,18,23) 101.9991 -DE/DX = 0.0 ! ! D163 D(17,13,21,11) 109.6574 -DE/DX = 0.0 ! ! D164 D(3,15,16,8) -43.0053 -DE/DX = 0.0 ! ! D165 D(3,15,16,9) -14.2223 -DE/DX = 0.0 ! ! D166 D(3,15,16,17) 90.267 -DE/DX = 0.0 ! ! D167 D(3,15,16,20) -117.3148 -DE/DX = 0.0 ! ! D168 D(19,15,16,8) -129.0059 -DE/DX = 0.0 ! ! D169 D(19,15,16,9) -100.2229 -DE/DX = 0.0 ! ! D170 D(19,15,16,17) 4.2664 -DE/DX = 0.0 ! ! D171 D(19,15,16,20) 156.6846 -DE/DX = 0.0 ! ! D172 D(22,15,16,8) 49.7574 -DE/DX = 0.0 ! ! D173 D(22,15,16,9) 78.5404 -DE/DX = 0.0 ! ! D174 D(22,15,16,17) -176.9703 -DE/DX = 0.0 ! ! D175 D(22,15,16,20) -24.5522 -DE/DX = 0.0 ! ! D176 D(1,15,19,5) -10.6049 -DE/DX = 0.0 ! ! D177 D(1,15,19,18) -78.4054 -DE/DX = 0.0 ! ! D178 D(7,15,19,5) 6.4981 -DE/DX = 0.0 ! ! D179 D(7,15,19,18) -61.3024 -DE/DX = 0.0 ! ! D180 D(16,15,19,5) 60.7904 -DE/DX = 0.0 ! ! D181 D(16,15,19,18) -7.0101 -DE/DX = 0.0 ! ! D182 D(22,15,19,5) -118.1058 -DE/DX = 0.0 ! ! D183 D(22,15,19,18) 174.0936 -DE/DX = 0.0 ! ! D184 D(1,16,17,4) -0.0017 -DE/DX = 0.0 ! ! D185 D(1,16,17,11) -51.9429 -DE/DX = 0.0 ! ! D186 D(1,16,17,13) -26.8494 -DE/DX = 0.0 ! ! D187 D(1,16,17,14) -27.3297 -DE/DX = 0.0 ! ! D188 D(1,16,17,18) 78.9234 -DE/DX = 0.0 ! ! D189 D(1,16,17,21) -131.1962 -DE/DX = 0.0 ! ! D190 D(7,16,17,4) 26.8418 -DE/DX = 0.0 ! ! D191 D(7,16,17,11) -25.0994 -DE/DX = 0.0 ! ! D192 D(7,16,17,13) -0.0059 -DE/DX = 0.0 ! ! D193 D(7,16,17,14) -0.4862 -DE/DX = 0.0 ! ! D194 D(7,16,17,18) 105.7669 -DE/DX = 0.0 ! ! D195 D(7,16,17,21) -104.3527 -DE/DX = 0.0 ! ! D196 D(8,16,17,4) 27.3165 -DE/DX = 0.0 ! ! D197 D(8,16,17,11) -24.6247 -DE/DX = 0.0 ! ! D198 D(8,16,17,13) 0.4688 -DE/DX = 0.0 ! ! D199 D(8,16,17,14) -0.0115 -DE/DX = 0.0 ! ! D200 D(8,16,17,18) 106.2416 -DE/DX = 0.0 ! ! D201 D(8,16,17,21) -103.878 -DE/DX = 0.0 ! ! D202 D(9,16,17,4) 51.9399 -DE/DX = 0.0 ! ! D203 D(9,16,17,11) -0.0013 -DE/DX = 0.0 ! ! D204 D(9,16,17,13) 25.0921 -DE/DX = 0.0 ! ! D205 D(9,16,17,14) 24.6118 -DE/DX = 0.0 ! ! D206 D(9,16,17,18) 130.8649 -DE/DX = 0.0 ! ! D207 D(9,16,17,21) -79.2547 -DE/DX = 0.0 ! ! D208 D(15,16,17,4) -78.9252 -DE/DX = 0.0 ! ! D209 D(15,16,17,11) -130.8664 -DE/DX = 0.0 ! ! D210 D(15,16,17,13) -105.7729 -DE/DX = 0.0 ! ! D211 D(15,16,17,14) -106.2532 -DE/DX = 0.0 ! ! D212 D(15,16,17,18) -0.0001 -DE/DX = 0.0 ! ! D213 D(15,16,17,21) 149.8803 -DE/DX = 0.0 ! ! D214 D(20,16,17,4) 131.1947 -DE/DX = 0.0 ! ! D215 D(20,16,17,11) 79.2535 -DE/DX = 0.0 ! ! D216 D(20,16,17,13) 104.347 -DE/DX = 0.0 ! ! D217 D(20,16,17,14) 103.8667 -DE/DX = 0.0 ! ! D218 D(20,16,17,18) -149.8802 -DE/DX = 0.0 ! ! D219 D(20,16,17,21) 0.0002 -DE/DX = 0.0 ! ! D220 D(11,17,18,5) 14.2088 -DE/DX = 0.0 ! ! D221 D(11,17,18,19) 100.2172 -DE/DX = 0.0 ! ! D222 D(11,17,18,23) -78.5461 -DE/DX = 0.0 ! ! D223 D(14,17,18,5) 42.998 -DE/DX = 0.0 ! ! D224 D(14,17,18,19) 129.0065 -DE/DX = 0.0 ! ! D225 D(14,17,18,23) -49.7569 -DE/DX = 0.0 ! ! D226 D(16,17,18,5) -90.2746 -DE/DX = 0.0 ! ! D227 D(16,17,18,19) -4.2662 -DE/DX = 0.0 ! ! D228 D(16,17,18,23) 176.9705 -DE/DX = 0.0 ! ! D229 D(21,17,18,5) 117.3073 -DE/DX = 0.0 ! ! D230 D(21,17,18,19) -156.6843 -DE/DX = 0.0 ! ! D231 D(21,17,18,23) 24.5523 -DE/DX = 0.0 ! ! D232 D(4,18,19,3) 10.5967 -DE/DX = 0.0 ! ! D233 D(4,18,19,15) 78.4058 -DE/DX = 0.0 ! ! D234 D(13,18,19,3) -6.5098 -DE/DX = 0.0 ! ! D235 D(13,18,19,15) 61.2993 -DE/DX = 0.0 ! ! D236 D(17,18,19,3) -60.799 -DE/DX = 0.0 ! ! D237 D(17,18,19,15) 7.0101 -DE/DX = 0.0 ! ! D238 D(23,18,19,3) 118.0974 -DE/DX = 0.0 ! ! 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0.00000118,-0.00000173\\\@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 35 minutes 54.4 seconds. File lengths (MBytes): RWF= 144 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 13:56:13 2013.