Gaussian 09 GINC-KIMIK2076 CBGUSER 000117892 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.2083999999998 0 1 AuxInfo=1/0/N:12,19,9,17,18,10,7,14,15,11,8,13,16,6,4,5,2,3,1/E:(4,5)(8,9)(17,18)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,16.1,17.1,18.1/rA:38SO1O1OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6s7;s7;s9;s10;s6;s1;s13;s13;s4s5s11;s14;s15;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5641.inp" -scrdir="/scratch/" chk=000117892.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 2 3 6 13 16 38 16 8 12 8 9 20 21 22 23 10 24 25 11 26 27 16 28 29 30 31 32 14 15 17 33 18 34 19 35 19 36 37 1.4514 1.4514 1.727 1.7709 1.3587 0.981 1.2231 1.4799 1.487 1.5244 1.5306 1.0967 1.0971 1.0945 1.096 1.5298 1.0969 1.0963 1.5287 1.097 1.0971 1.5113 1.0955 1.0957 1.0936 1.0934 1.0946 1.3826 1.3826 1.3949 1.0854 1.3948 1.0855 1.3947 1.0861 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 3 3 6 16 1 1 8 8 8 8 9 9 20 6 6 6 7 7 22 7 7 7 10 10 24 9 9 9 11 11 26 10 10 10 16 16 28 6 6 6 30 30 31 1 1 14 13 13 17 13 13 18 4 4 5 14 14 19 15 15 19 17 17 18 1 1 1 1 1 1 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 6 13 6 13 13 38 8 12 12 9 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 16 28 29 28 29 29 30 31 32 31 32 32 14 15 15 17 33 33 18 34 34 5 11 11 19 35 35 19 36 36 18 37 37 119.4483 109.3225 107.2672 109.6167 107.2595 102.5559 111.8676 117.9454 117.5715 112.1568 113.3655 108.9118 109.3973 109.2298 109.0425 106.6767 109.2719 111.3554 110.7691 109.1232 110.0961 106.1784 113.3549 109.2007 109.7994 109.3757 108.0815 106.818 111.2291 109.7154 109.5212 109.9162 109.6162 106.7372 111.9499 109.7541 109.8879 108.207 107.9221 109.051 110.522 111.1451 109.5984 109.615 107.0778 108.7794 119.1015 119.1099 121.7886 119.1065 122.0186 118.8742 119.1022 122.0097 118.8873 123.0941 111.4133 125.4926 120.0003 120.0101 119.9896 119.9995 120.0127 119.9877 120.0029 120.002 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2 2 3 3 13 13 2 2 3 3 6 6 38 38 1 1 1 12 12 12 1 1 1 8 8 8 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 28 28 29 29 1 1 15 15 1 1 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 6 6 13 13 13 13 13 13 16 16 8 8 8 8 8 8 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 12 8 12 8 12 14 15 14 15 14 15 5 11 7 22 23 7 22 23 30 31 32 30 31 32 6 22 23 6 22 23 6 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 16 28 29 16 28 29 16 28 29 4 5 4 5 4 5 17 33 17 33 18 34 18 34 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37 167.0535 -53.6041 34.3616 173.704 -79.3466 59.9958 -154.8962 25.1169 -25.4249 154.5882 90.0025 -89.9844 -0.04 -179.9365 -120.9048 -0.2847 117.6359 97.6742 -141.7056 -23.785 42.4127 -79.532 160.1962 -176.0098 62.0455 -58.2263 59.4414 -62.5326 -178.6928 -178.7376 59.2884 -56.8718 -62.4911 175.5348 59.3747 -176.7836 61.0058 -55.802 61.5731 -60.6374 -177.4453 -54.6533 -176.8639 66.3283 177.1184 -61.0513 55.7965 -60.7684 61.0619 177.9097 55.1734 177.0037 -66.1485 -178.2081 61.6156 -58.3002 60.0784 -60.0979 179.9862 -56.9417 -177.118 62.9661 -179.1158 0.9906 -58.0406 122.0658 59.8324 -120.0611 -179.9739 -0.2738 0.0126 179.7127 179.9798 0.3122 -0.0067 -179.6743 -0.0132 179.9051 -179.7227 0.1955 0.0014 -179.8982 179.6795 -0.2201 0.0081 179.9588 -179.9102 0.0405 -0.0022 -179.9528 179.8974 -0.0532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 207 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61181 LenC2= 10313 LenP2D= 32177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.19D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00328 0.00377 0.00384 0.00444 0.00556 0.00573 0.00647 0.00730 0.01500 0.01740 0.02155 0.02159 0.02161 0.02170 0.02187 0.02234 0.02236 0.02281 0.02326 0.03485 0.03548 0.03572 0.03775 0.04772 0.04830 0.04843 0.04856 0.05071 0.05241 0.05695 0.06891 0.07653 0.08265 0.08295 0.08493 0.08790 0.09292 0.09571 0.10333 0.12148 0.12194 0.12310 0.12785 0.13368 0.13671 0.14980 0.15613 0.15947 0.15998 0.16001 0.16008 0.16033 0.16051 0.16210 0.16571 0.18336 0.19175 0.19869 0.21393 0.21850 0.21903 0.21990 0.22010 0.22121 0.22405 0.22683 0.24553 0.24941 0.24999 0.25140 0.26858 0.29404 0.29534 0.29842 0.30451 0.31817 0.33702 0.34002 0.34017 0.34027 0.34040 0.34077 0.34125 0.34170 0.34200 0.34220 0.34300 0.34383 0.34510 0.34677 0.35158 0.35265 0.35271 0.35327 0.35351 0.36662 0.42558 0.42836 0.46385 0.46495 0.48390 0.49072 0.50522 0.51181 0.54192 0.92903 0.94158 RFO step: Lambda=-1.54532785D-07. 1 2 0.00132761 0.00000088 0.00000052 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.07312 3.07365 3.57913 3.59517 2.65716 1.88206 2.36355 2.81027 2.79643 2.92447 2.91589 2.09623 2.09462 2.09063 2.10675 2.91661 2.09692 2.09163 2.91043 2.09280 2.09234 2.86377 2.09302 2.09392 2.08453 2.10390 2.08714 2.65566 2.65562 2.67271 2.06905 2.67316 2.06921 2.67493 2.06926 2.67464 2.06923 2.06988 2.15416 1.83471 1.86638 1.83033 1.86758 1.90050 1.90283 1.94284 1.93329 2.02967 1.97712 1.87148 1.92005 1.91840 1.91811 1.85416 1.92431 1.87364 1.94740 1.89604 1.92071 1.90033 1.95995 1.90294 1.90021 1.91716 1.92760 1.85269 1.95404 1.92250 1.92056 1.90773 1.90676 1.84923 1.97492 1.94087 1.93763 1.88399 1.88133 1.83874 1.89886 1.98596 1.88129 1.92158 1.87906 1.89384 2.06157 2.05970 2.16180 2.05291 2.10273 2.12691 2.05322 2.10076 2.12862 2.12275 1.93762 2.22281 2.09721 2.08842 2.09749 2.09678 2.08847 2.09788 2.10431 2.08923 2.08956 -3.12572 -0.83875 0.86304 -3.13317 -1.13095 1.15603 -2.74353 0.38197 -0.40396 2.72154 1.56561 -1.59208 0.00357 -3.13648 -2.67229 -0.60978 1.47099 1.37472 -2.84596 -0.76519 0.74960 -1.39963 2.78247 2.99044 0.84121 -1.25988 1.09646 -0.95224 -3.03122 -3.06711 1.16737 -0.91161 -1.05796 -3.10665 1.09755 -3.13061 1.02368 -0.99039 1.05954 -1.06936 -3.08343 -0.97513 -3.10403 1.16509 -3.13106 -1.00444 1.02809 -1.01028 1.11634 -3.13432 1.02745 -3.12911 -1.09659 -3.12209 1.03718 -1.00404 1.02602 -1.09789 -3.13912 -0.99016 -3.11406 1.12789 -3.11067 0.03258 -0.95512 2.18812 1.02304 -2.11690 3.13995 0.03564 0.01547 -3.08884 -3.13948 -0.03391 -0.01498 3.09059 -0.00322 -3.13367 3.10054 -0.02992 0.00224 3.13328 -3.10271 0.02832 -0.00869 -3.13648 3.12171 -0.00609 0.00919 3.13698 -3.12178 0.00601 0.00010 0.00000 0.00006 0.00003 -0.00002 -0.00001 -0.00008 -0.00007 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00004 0.00000 0.00001 0.00004 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00007 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00012 0.00037 0.00017 0.00004 -0.00002 -0.00007 -0.00017 -0.00013 0.00011 -0.00002 -0.00004 -0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00010 -0.00006 0.00003 -0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00012 -0.00004 0.00003 -0.00004 -0.00016 0.00010 0.00002 -0.00020 -0.00025 -0.00016 -0.00008 0.00009 0.00002 0.00004 -0.00007 0.00000 -0.00012 -0.00001 0.00029 -0.00014 0.00002 -0.00006 0.00006 0.00000 0.00003 -0.00002 -0.00009 0.00001 -0.00007 0.00000 0.00000 0.00005 0.00002 0.00000 0.00002 -0.00006 -0.00008 0.00005 -0.00001 0.00009 0.00003 0.00012 0.00008 -0.00005 0.00000 -0.00019 -0.00016 0.00004 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0.00023 0.00002 -0.00009 -0.00010 -0.00005 -0.00016 -0.00018 0.00056 0.00003 -0.00002 0.00050 -0.00003 -0.00009 0.00046 -0.00007 -0.00013 0.00004 0.00009 0.00002 0.00023 0.00028 0.00021 0.00004 0.00009 0.00002 -0.00063 -0.00070 -0.00065 -0.00061 -0.00068 -0.00063 -0.00062 -0.00069 -0.00064 -0.00040 -0.00048 -0.00053 -0.00038 -0.00046 -0.00051 -0.00045 -0.00053 -0.00058 0.00051 0.00097 0.00055 0.00101 0.00065 0.00111 0.00002 -0.00054 0.00031 -0.00024 -0.00013 0.00019 -0.00044 -0.00012 -0.00011 -0.00028 0.00046 0.00028 0.00035 0.00039 0.00002 0.00006 0.00004 0.00004 0.00021 0.00021 -0.00017 -0.00017 -0.00021 -0.00021 0.00026 0.00004 0.00087 0.00029 0.00002 -0.00003 -0.00013 -0.00031 -0.00003 0.00014 0.00002 -0.00004 0.00001 0.00004 0.00004 0.00008 0.00000 0.00002 0.00012 -0.00001 0.00002 0.00008 -0.00006 0.00000 0.00005 0.00007 0.00005 -0.00006 -0.00007 0.00007 0.00002 0.00004 -0.00003 0.00000 0.00000 0.00004 0.00001 0.00001 0.00014 -0.00022 0.00020 -0.00005 -0.00024 0.00019 0.00009 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-0.00062 -0.00073 -0.00081 -0.00073 -0.00084 -0.00092 0.00070 0.00123 0.00071 0.00124 0.00094 0.00146 -0.00009 -0.00069 0.00016 -0.00044 -0.00004 0.00013 -0.00030 -0.00012 -0.00003 -0.00015 0.00057 0.00045 0.00031 0.00035 0.00012 0.00016 0.00006 -0.00001 0.00018 0.00011 -0.00021 -0.00013 -0.00024 -0.00017 3.07338 3.07369 3.58000 3.59545 2.65718 1.88203 2.36342 2.80995 2.79640 2.92462 2.91591 2.09618 2.09464 2.09067 2.10678 2.91669 2.09692 2.09164 2.91055 2.09279 2.09236 2.86384 2.09296 2.09392 2.08458 2.10397 2.08720 2.65560 2.65555 2.67278 2.06908 2.67320 2.06918 2.67494 2.06926 2.67468 2.06923 2.06989 2.15429 1.83449 1.86658 1.83029 1.86734 1.90069 1.90292 1.94259 1.93307 2.02948 1.97710 1.87138 1.91998 1.91846 1.91815 1.85426 1.92408 1.87395 1.94741 1.89624 1.92050 1.90027 1.95990 1.90303 1.90028 1.91712 1.92753 1.85270 1.95390 1.92255 1.92051 1.90775 1.90686 1.84927 1.97487 1.94083 1.93749 1.88413 1.88129 1.83889 1.89899 1.98598 1.88146 1.92161 1.87887 1.89366 2.06117 2.05995 2.16194 2.05286 2.10266 2.12707 2.05315 2.10106 2.12840 2.12286 1.93748 2.22285 2.09717 2.08845 2.09751 2.09676 2.08852 2.09786 2.10436 2.08923 2.08951 -3.12588 -0.83956 0.86287 -3.13399 -1.13090 1.15542 -2.74190 0.38336 -0.40219 2.72307 1.56730 -1.59062 0.00342 -3.13614 -2.67336 -0.61055 1.47033 1.37436 -2.84602 -0.76513 0.74947 -1.39991 2.78228 2.98958 0.84020 -1.26079 1.09717 -0.95190 -3.03080 -3.06641 1.16771 -0.91119 -1.05723 -3.10629 1.09799 -3.13108 1.02324 -0.99092 1.05916 -1.06970 -3.08386 -0.97568 -3.10455 1.16447 -3.13201 -1.00543 1.02715 -1.01118 1.11540 -3.13521 1.02649 -3.13011 -1.09753 -3.12274 1.03643 -1.00488 1.02540 -1.09862 -3.13993 -0.99089 -3.11491 1.12697 -3.10996 0.03381 -0.95441 2.18936 1.02398 -2.11544 3.13986 0.03495 0.01563 -3.08928 -3.13952 -0.03377 -0.01528 3.09047 -0.00325 -3.13383 3.10111 -0.02946 0.00256 3.13363 -3.10259 0.02848 -0.00863 -3.13650 3.12189 -0.00598 0.00899 3.13685 -3.12203 0.00584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000019 0.006955 0.001328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.780732e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 2 3 6 13 16 38 16 8 12 8 9 20 21 22 23 10 24 25 11 26 27 16 28 29 30 31 32 14 15 17 33 18 34 19 35 19 36 37 1.6262 1.6265 1.894 1.9025 1.4061 0.9959 1.2507 1.4871 1.4798 1.5476 1.543 1.1093 1.1084 1.1063 1.1148 1.5434 1.1096 1.1068 1.5401 1.1075 1.1072 1.5154 1.1076 1.1081 1.1031 1.1133 1.1045 1.4053 1.4053 1.4143 1.0949 1.4146 1.095 1.4155 1.095 1.4154 1.095 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 2 2 3 3 6 16 1 1 8 8 8 8 9 9 20 6 6 6 7 7 22 7 7 7 10 10 24 9 9 9 11 11 26 10 10 10 16 16 28 6 6 6 30 30 31 1 1 14 13 13 17 13 13 18 4 4 5 14 14 19 15 15 19 17 17 18 1 1 1 1 1 1 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 6 13 6 13 13 38 8 12 12 9 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 16 28 29 28 29 29 30 31 32 31 32 32 14 15 15 17 33 33 18 34 34 5 11 11 19 35 35 19 36 36 18 37 37 123.4241 105.1211 106.9358 104.8704 107.0044 108.8907 109.0242 111.3166 110.7695 116.2918 113.2806 107.2278 110.0107 109.9161 109.8998 106.2358 110.2547 107.3516 111.578 108.6349 110.0483 108.881 112.2971 109.0304 108.8741 109.8453 110.4433 106.1515 111.9584 110.1514 110.04 109.3049 109.2495 105.9532 113.1545 111.2039 111.0181 107.9447 107.7922 105.3518 108.7965 113.787 107.7901 110.0981 107.6623 108.5092 118.1193 118.0119 123.8619 117.6233 120.4777 121.8632 117.641 120.3644 121.9611 121.6247 111.0174 127.3579 120.1615 119.6579 120.1775 120.1366 119.6607 120.1999 120.5682 119.7043 119.7228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2 2 3 3 13 13 2 2 3 3 6 6 38 38 1 1 1 12 12 12 1 1 1 8 8 8 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 28 28 29 29 1 1 15 15 1 1 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 6 6 6 6 13 13 13 13 13 13 16 16 8 8 8 8 8 8 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 12 8 12 8 12 14 15 14 15 14 15 5 11 7 22 23 7 22 23 30 31 32 30 31 32 6 22 23 6 22 23 6 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 16 28 29 16 28 29 16 28 29 4 5 4 5 4 5 17 33 17 33 18 34 18 34 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 -179.0908 -48.0566 49.4483 -179.5175 -64.7984 66.2358 -157.1924 21.8854 -23.1453 155.9325 89.703 -91.2192 0.2043 -179.7073 -153.1107 -34.9377 84.2815 78.7656 -163.0614 -43.8421 42.9488 -80.1927 159.4238 171.3394 48.1979 -72.1856 62.8226 -54.5592 -173.6761 -175.7327 66.8855 -52.2314 -60.6164 -177.9981 62.8849 -179.3709 58.6526 -56.7452 60.7069 -61.2696 -176.6674 -55.871 -177.8475 66.7547 -179.3967 -57.55 58.9052 -57.8851 63.9617 -179.5832 58.8684 -179.2848 -62.8297 -178.8828 59.4263 -57.5275 58.7864 -62.9046 -179.8584 -56.7318 -178.4227 64.6235 -178.228 1.8667 -54.7245 125.3703 58.6158 -121.2895 179.9057 2.0421 0.8861 -176.9775 -179.8789 -1.9427 -0.8584 177.0778 -0.1844 -179.5462 177.6477 -1.7141 0.1286 179.5236 -177.7724 1.6225 -0.4979 -179.7072 178.8606 -0.3488 0.5266 179.7358 -178.8651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.2083999999998 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5.055069 2.797894 4.250316 2.187752 1.107461 2.173990 5.747213 7.725689 7.819326 8.727365 2.790195 8.934404 9.732893 9.820765 2.599436 3.092919 4.439943 4.893183 2.552474 3.107423 0.000000 6.314728 6.977257 6.440537 4.084078 2.811956 4.593254 2.806713 4.249001 2.186142 1.107216 2.173092 4.930072 7.581212 7.980625 8.376067 2.773348 9.130114 9.475337 9.810621 3.169645 2.567113 4.761654 4.938012 3.103304 2.550644 1.768176 0.000000 6.780685 7.535820 6.182244 2.609582 3.186356 5.681101 4.253441 5.293654 2.819794 2.198338 1.107579 6.642390 8.308103 8.499076 9.403639 2.134844 9.797618 10.585680 10.757843 4.451951 4.785976 5.140847 6.254326 2.595725 3.160979 2.548940 3.103775 0.000000 6.486080 6.908302 6.247582 2.637291 3.165213 5.254687 4.246854 5.274766 2.802258 2.196349 1.108055 5.934460 8.151496 8.625162 9.057551 2.133202 9.954895 10.329041 10.727916 4.797556 4.456906 5.400122 6.273805 3.118136 2.594979 3.103437 2.556888 1.761913 0.000000 2.793511 2.483812 4.266767 8.906857 8.378594 2.111523 4.179428 3.441029 4.698191 5.846039 6.734439 1.103084 3.624817 4.840206 3.618306 7.974935 5.821013 4.862453 5.825935 5.163684 3.920643 4.182908 3.704855 5.295879 4.039881 6.592888 5.644618 7.199028 6.325949 0.000000 3.212771 3.666943 4.568846 9.298313 8.390283 2.181365 3.600874 2.774933 4.670403 5.788251 6.992658 1.113336 3.302138 4.187349 3.354836 8.178610 4.947826 4.273445 4.978811 4.320333 3.263762 3.701584 2.497458 5.279053 4.418980 6.268908 5.579752 7.448003 6.864184 1.816682 0.000000 3.731461 3.975765 4.867407 7.791897 6.924998 2.099619 2.973894 2.855891 3.647145 4.523435 5.613079 1.104470 4.589519 5.493037 4.849000 6.705739 6.480402 5.949792 6.672976 3.927952 2.374304 3.859767 3.135334 4.501127 3.212687 5.194752 4.142964 6.232950 5.376979 1.782116 1.800024 0.000000 2.950497 4.408384 2.643856 10.350222 9.974986 3.849580 4.915063 3.483058 5.639617 7.101454 8.028999 4.806846 2.175903 1.094896 3.461079 9.454292 2.198656 3.939939 3.456290 5.078945 5.638947 2.883698 3.307944 5.278447 5.753576 7.258721 7.619458 7.819447 8.132163 5.247962 4.650947 5.699933 0.000000 2.945758 2.626028 4.398403 11.518416 11.078172 3.870953 6.169958 4.824320 6.916193 8.310669 9.237499 3.513586 2.174747 3.460377 1.094979 10.611674 3.939542 2.199963 3.456842 6.895921 6.213327 5.148227 4.650227 7.158136 6.436000 8.886904 8.327535 9.459348 8.915518 3.067603 3.257322 4.559705 4.345813 0.000000 5.023892 6.196679 5.095425 12.678065 12.060330 5.863066 6.839151 5.450872 7.856397 9.235058 10.323715 6.388847 3.409653 2.175328 3.940397 11.683026 1.095006 3.449807 2.181978 6.818304 7.374145 5.114534 4.822573 7.599980 8.046124 9.261076 9.642253 10.168988 10.495986 6.802706 5.829629 7.318019 2.534405 5.034309 0.000000 5.022557 5.084589 6.193012 13.652435 12.991747 5.879386 7.793997 6.395447 8.821548 10.198305 11.293128 5.483363 3.409979 3.940861 2.175557 12.641988 3.449966 1.094987 2.182061 8.265821 7.825567 6.663521 5.829588 9.011855 8.550561 10.590221 10.214631 11.482247 11.117321 5.304807 4.792827 6.470783 5.034674 2.536303 4.353175 0.000000 5.775016 6.437349 6.440705 14.139579 13.405587 6.638691 8.053937 6.628391 9.191002 10.572501 11.737342 6.643033 3.872545 3.442435 3.442449 13.088993 2.177158 2.177218 1.095335 8.219856 8.300162 6.636454 5.886862 9.175186 9.191046 10.733930 10.761684 11.764842 11.770023 6.811816 5.875865 7.618908 4.362341 4.363516 2.508728 2.509240 0.000000 9.961882 10.454941 9.575896 0.995945 2.389775 8.643796 7.072078 8.381484 5.809368 4.512829 3.274720 9.242651 11.543154 11.860652 12.495001 1.970285 13.137156 13.708184 13.999267 7.212821 7.178987 8.467358 9.252908 5.981017 5.994741 4.682629 4.679366 3.530051 3.546874 9.721920 10.068840 8.527391 11.258070 12.399917 13.546551 14.513461 14.999827 0.000000 0.8815615 0.1036970 0.1014057 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61181 LenC2= 10015 LenP2D= 31028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.09D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1258.37240671600 -1258.29686694576 0.075539770247 -1258.84678287291 -0.549915927152 -1258.72059863440 0.126184238512 -1259.01513653057 -0.294537896176 -1259.07637811697 -0.061241586398 -1259.08110710282 -0.004728985844 -1259.08261940927 -0.001512306458 -1259.08265638726 -0.000036977989 -1259.08266158892 -0.000005201660 -1259.08274793233 -0.000086343405 -1259.08274754263 0.000000389699 -1259.08274823902 -0.000000696390 -1259.08274828454 -0.000000045522 -1259.08274832081 -0.000000036267 -1259.08274832183 -0.000000001018 -1259.08274832196 -0.000000000133 -1259.08274832195 0.000000000009 -1259.08274832197 -0.000000000018 -1259.08274832 19 1.256009350946e+03 -6.161881917242e+03 2.043930155140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61705811e+00 1.54959489e+00 4.99918774e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.055373007 0.106619931 0.022683534 0.001345977 -0.118036466 0.130744807 0.077956164 -0.030315473 -0.156190808 0.004902482 -0.030142270 -0.007705410 0.022745788 0.037259744 0.012947549 0.014782021 0.039873812 0.020228867 0.007046041 -0.000116853 -0.000225743 0.007019190 -0.005989590 -0.002853523 0.001667699 -0.001005693 -0.000285734 -0.003031724 0.002171924 -0.000459854 0.002723895 0.007876470 0.001594353 0.004366127 -0.013180315 -0.004002099 -0.021562753 0.004730478 -0.004208284 0.001653788 0.008482991 -0.017902644 -0.007645538 -0.002700664 0.018019559 -0.031028727 -0.008648382 -0.006459861 -0.003270025 0.004853196 -0.009296188 -0.008089804 -0.000175342 0.007363112 -0.011976647 0.003336873 -0.001782534 0.001662878 0.007224051 -0.004724445 0.001116024 0.002995540 0.007058331 -0.001201247 -0.006105736 -0.006930045 -0.006560109 0.005492945 0.003900165 -0.002465110 -0.003651424 -0.006827462 -0.005379196 -0.004116605 0.003296022 0.003915420 0.004879760 -0.002930089 0.002283875 0.002678348 0.005375481 -0.001556053 -0.006944942 -0.004705856 -0.002657532 -0.007871337 0.000574383 -0.000964092 -0.005542378 0.003316607 -0.009800394 0.006272996 -0.000036832 0.005553391 0.002641021 -0.000065864 0.006560021 -0.002958297 -0.003516350 0.004674640 -0.005285868 0.003813933 -0.001129252 0.002090217 -0.005562290 -0.003824725 -0.000998084 0.004639129 -0.006084103 0.001633720 -0.001128362 0.011624618 0.002671700 0.002244446 0.156190808 0.027646653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1259.15596272232 -1259.15605028762 -0.000087565305 -1259.15603690878 0.000013378839 -1259.15605148042 -0.000014571639 -1259.15630259452 -0.000251114100 -1259.15630271215 -0.000000117629 -1259.15630280565 -0.000000093503 -1259.15630309613 -0.000000290479 -1259.15630321853 -0.000000122395 -1259.15630322352 -0.000000004989 -1259.15630322415 -0.000000000635 -1259.15630322433 -0.000000000177 -1259.15630322434 -0.000000000009 -1259.15630322 13 1.253922351113e+03 -6.014034111283e+03 1.971595065510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.296416 -18.808667 -18.767087 -18.766187 -18.766154 -14.040704 -10.037600 -9.965557 -9.943310 -9.943136 -9.939942 -9.939387 -9.939332 -9.938521 -9.933974 -9.916411 -9.907038 -9.898227 -9.892479 -7.887754 -5.907812 -5.905365 -5.905199 -1.014850 -0.975088 -0.934872 -0.883086 -0.848240 -0.812946 -0.738475 -0.721153 -0.710029 -0.704539 -0.656256 -0.646772 -0.606880 -0.580194 -0.572498 -0.550825 -0.525894 -0.518188 -0.498516 -0.473023 -0.446438 -0.441278 -0.438543 -0.436516 -0.425652 -0.421976 -0.414504 -0.409098 -0.408738 -0.400692 -0.389394 -0.375052 -0.372017 -0.363075 -0.358184 -0.348826 -0.346833 -0.337681 -0.336417 -0.328946 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74105 1.22734 0.97822 1.00483 1.13816 0.60098 1.79664 1.79753 1.79634 0.20966 0.20956 0.20794 0.69198 0.69991 0.70461 0.47892 0.47240 0.27065 1.13286 0.85889 0.97966 1.01719 1.23253 1.07525 0.95485 0.49777 0.41968 0.36776 1.13286 0.85889 0.97955 1.01770 1.20347 1.18006 0.87901 0.48070 0.47958 0.32355 1.13238 0.85936 0.95514 0.89053 1.00166 1.17764 1.26182 0.21352 0.41214 0.51172 1.13254 0.85916 0.97784 0.85282 1.28816 1.07046 1.01563 0.42614 0.24689 0.36470 1.15979 0.83047 0.85109 0.86754 0.98600 0.99821 0.90677 0.35599 0.24633 0.06574 1.17431 0.81418 0.72396 0.63176 0.84253 0.88793 0.92125 0.03095 0.15180 0.23029 1.17434 0.81416 0.73142 0.65320 0.89782 0.86362 0.86667 0.14044 0.11998 0.11939 1.17428 0.81426 0.72305 0.61977 0.85228 0.88542 0.92447 0.02674 0.12085 0.19158 1.17428 0.81427 0.72293 0.62043 0.85456 0.87879 0.92859 0.05308 0.10934 0.20719 1.17423 0.81419 0.72680 0.63719 0.84365 0.91147 0.93482 0.06830 0.14986 0.22931 1.17425 0.81438 0.73344 0.70483 0.94614 0.93759 0.80548 0.22436 0.20235 0.09515 1.17448 0.81391 0.75030 0.58213 0.80173 0.82636 0.93351 0.03396 0.16404 -0.02589 1.17439 0.81407 0.75657 0.53732 0.90383 0.79199 0.91615 0.09929 0.14278 0.10201 1.17439 0.81406 0.75623 0.54211 0.87408 0.80479 0.93264 -0.00351 0.18090 0.17163 1.17473 0.81392 0.81133 0.24769 0.88731 0.81230 0.70779 0.11433 0.07367 0.18376 1.17443 0.81414 0.75760 0.53005 0.87443 0.79698 0.92886 0.01182 0.19807 0.13254 1.17443 0.81414 0.75767 0.52951 0.88939 0.79260 0.91811 0.10321 0.16227 0.07364 1.17444 0.81416 0.75955 0.52779 0.90375 0.79559 0.89670 0.14988 0.20395 -0.01018 0.51160 0.27747 0.51438 0.27715 0.50891 0.23752 0.51274 0.27563 0.51268 0.29507 0.51060 0.26114 0.51241 0.27725 0.51212 0.27438 0.50566 0.23957 0.50518 0.23787 0.50503 0.22251 0.50916 0.27858 0.50789 0.24014 0.50727 0.20894 0.50702 0.20659 0.51389 0.24349 0.51386 0.24329 0.51432 0.24646 0.47359 0.15137 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.973270 -0.536447 -0.535381 -0.415922 -0.234360 -0.267904 -0.408950 -0.381052 -0.332702 -0.363461 -0.489833 -0.637969 -0.054526 -0.238373 -0.247329 0.173158 -0.218917 -0.214961 -0.215625 0.210937 0.208473 0.253572 0.211633 0.192256 0.228260 0.210335 0.213500 0.254774 0.256945 0.272462 0.212262 0.251967 0.283791 0.286396 0.242620 0.242850 0.239219 0.375031 0.00000 -1.26079263e+00 1.91653376e+00 -1.78075249e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2046 4.8713 -0.0453 5.8311 -99.4673 -139.4439 -116.0954 -21.7128 -1.3660 -2.0784 18.8682 -21.1084 2.2402 -21.7128 -1.3660 -2.0784 -32.6249 27.1948 -11.4017 2.7573 -16.3934 -16.6939 2.9601 20.6301 -11.9201 -4.0485 -9489.6470 -1030.9667 -734.7745 -956.0739 -117.8830 -244.7152 59.2083 9.5788 37.4345 -2406.0657 -1947.7598 -315.5006 -103.7090 19.8830 -97.2114 0 -1259.1563032 8.221E-9 3.41E-5 14.0280663,-15.693586,1.6655197,-16.1429031,-1.0156211,-1.5452296 C01 [X(C13H19N1O4S1)] -1.2607926 1.9165338 -0.0178075 @ -0.000029401 0.000008944 -0.000129704 0.000014948 -0.000062004 0.000084714 -0.000005364 0.000019237 -0.000005008 -0.000019018 0.000010044 0.000012683 -0.000037063 -0.000084538 0.000012387 0.000074439 0.000061209 -0.000021233 0.000045360 0.000039219 0.000034194 -0.000011314 -0.000101480 0.000022614 -0.000029914 -0.000033600 -0.000015964 0.000004081 0.000062326 0.000007565 -0.000000362 -0.000100399 -0.000028682 -0.000005850 0.000003017 -0.000027499 -0.000048706 0.000041386 0.000049282 0.000008672 -0.000053187 -0.000018969 0.000048078 -0.000022732 -0.000037176 0.000094919 0.000123203 -0.000044550 -0.000021622 0.000025063 -0.000010069 -0.000010583 -0.000000898 0.000037861 0.000003056 0.000004881 -0.000012758 -0.000014802 -0.000005928 0.000001249 -0.000006701 -0.000001336 0.000013501 -0.000020432 0.000007916 -0.000024118 -0.000008555 0.000016634 0.000007336 0.000005581 -0.000000108 -0.000005150 0.000003740 -0.000011550 0.000002449 0.000010422 -0.000000359 -0.000002433 -0.000011561 0.000006320 0.000009687 -0.000005047 0.000009815 0.000014484 -0.000008320 0.000009833 0.000013948 0.000003364 -0.000012161 0.000023983 -0.000007383 0.000024205 0.000000111 0.000003501 -0.000002178 0.000019286 0.000027118 0.000011442 0.000002506 -0.000027529 0.000007756 0.000009180 0.000000919 0.000004709 -0.000001381 -0.000000795 0.000009969 0.000006241 -0.000011284 0.000000214 0.000002075 -0.000006593 -0.000014885 -0.000002643 266.2083999999998 AuxInfo=1/0/N:12,19,9,17,18,10,7,14,15,11,8,13,16,6,4,5,2,3,1/E:(4,5)(8,9)(17,18)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,16.1,17.1,18.1/rA:38SO1O1OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6s7;s7;s9;s10;s6;s1;s13;s13;s4s5s11;s14;s15;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000117892 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H19NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.2083999999998 0 1 AuxInfo=1/0/N:12,19,9,17,18,10,7,14,15,11,8,13,16,6,4,5,2,3,1/E:(4,5)(8,9)(17,18)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,16.1,17.1,18.1/rA:38SO1O1OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6s7;s7;s9;s10;s6;s1;s13;s13;s4s5s11;s14;s15;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25627.inp" -scrdir="/scratch/" chk=000117892-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=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 1/10=4,30=1/3 99//99 000117892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000056 0.091744 0.027952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.323627e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1529.3604343984 236 544 236 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.2083999999998 AuxInfo=1/0/N:12,19,9,17,18,10,7,14,15,11,8,13,16,6,4,5,2,3,1/E:(4,5)(8,9)(17,18)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,16.1,17.1,18.1/rA:38SO1O1OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6s7;s7;s9;s10;s6;s1;s13;s13;s4s5s11;s14;s15;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626223 0.000000 1.626508 2.864280 0.000000 9.026356 9.526816 8.607026 0.000000 8.857845 9.511364 8.685661 2.320734 0.000000 1.893992 2.799775 2.795336 7.773528 7.277842 0.000000 4.140315 5.245215 4.304811 6.307455 5.351870 2.489977 0.000000 2.801170 4.111702 3.113317 7.545836 6.826730 1.487128 1.547565 0.000000 4.492252 5.412416 4.343926 4.964485 4.439988 3.047952 1.543025 2.581369 0.000000 6.005818 6.817510 5.864557 3.786304 2.910973 4.454102 2.563233 3.953327 1.543405 0.000000 6.751722 7.400871 6.416346 2.408772 2.482163 5.426640 3.933511 5.137094 2.555744 1.540134 0.000000 2.786537 3.091562 4.096300 8.444198 7.724267 1.479806 3.207981 2.520101 3.966325 5.113723 6.176462 0.000000 1.902481 2.840161 2.841628 10.634004 10.216884 3.088668 5.045646 3.513051 5.827503 7.321051 8.279146 3.515201 0.000000 2.848599 4.091943 3.107203 10.958283 10.493258 3.850224 5.261001 3.741935 6.120678 7.594759 8.594575 4.505282 1.405316 0.000000 2.847029 3.097736 4.088131 11.605774 11.108274 3.863943 5.969328 4.513624 6.828491 8.266719 9.262816 3.764176 1.405295 2.480030 0.000000 8.222161 8.828644 7.927380 1.406109 1.250735 6.801310 5.113297 6.461553 3.916629 2.550308 1.515439 7.403947 9.713517 10.016970 10.659376 0.000000 4.164045 5.222174 4.500823 12.255762 11.662048 5.078493 6.359882 4.890703 7.368710 8.792841 9.876321 5.497702 2.412132 1.414337 2.845470 11.262468 0.000000 4.163337 4.493030 5.220818 12.833521 12.214215 5.089348 6.952845 5.499158 7.961929 9.374974 10.458567 4.914801 2.412544 2.845954 1.414576 11.833124 2.458596 0.000000 4.679690 5.381472 5.384712 13.126428 12.463358 5.590577 7.117695 5.652113 8.193355 9.605259 10.729778 5.664692 2.777214 2.452714 2.452481 12.103223 1.415514 1.415359 0.000000 4.913478 6.171345 4.895814 6.513040 5.366630 3.425465 1.109276 2.154602 2.185758 2.819920 4.242648 4.134984 5.570902 5.525586 6.554795 5.268861 6.501378 7.389326 7.360246 0.000000 4.599478 5.482769 5.080002 6.492817 5.286347 2.750855 1.108426 2.190330 2.184913 2.781164 4.223249 2.926548 5.428714 5.807777 6.134575 5.224356 6.817822 7.096520 7.394618 1.773878 0.000000 2.729725 4.232201 2.451180 7.588658 7.103591 2.101622 2.170954 1.106315 2.772999 4.219573 5.219223 3.416007 3.480943 3.436992 4.712047 6.613444 4.676916 5.672692 5.653626 2.514084 3.092915 0.000000 3.241749 4.569343 3.742463 8.461758 7.530106 2.161915 2.195617 1.114843 3.536406 4.753896 6.063691 2.714160 3.326527 3.390860 4.195769 7.301419 4.299715 4.954536 4.992800 2.441310 2.553224 1.806945 0.000000 4.475094 5.543658 3.926972 5.085506 4.886353 3.418393 2.174588 2.811129 1.109643 2.185457 2.788310 4.608932 5.810827 5.928341 6.964411 4.211526 7.208913 8.075762 8.177509 2.519347 3.095132 2.545313 3.795464 0.000000 4.043747 4.681977 4.066814 5.108086 4.867173 2.673058 2.170481 2.792611 1.106841 2.191016 2.804236 3.519878 5.603603 6.126327 6.503636 4.214369 7.435486 7.747140 8.149233 3.091777 2.551954 3.061373 3.834792 1.771924 0.000000 6.593254 7.577705 6.350794 4.077949 2.860619 5.055069 2.797894 4.250315 2.187752 1.107461 2.173990 5.747213 7.725688 7.819326 8.727365 2.790196 8.934403 9.732893 9.820765 2.599436 3.092919 4.439942 4.893182 2.552474 3.107423 0.000000 6.314727 6.977257 6.440536 4.084078 2.811957 4.593254 2.806713 4.249000 2.186141 1.107217 2.173092 4.930072 7.581212 7.980624 8.376066 2.773349 9.130113 9.475337 9.810621 3.169645 2.567113 4.761653 4.938012 3.103304 2.550644 1.768176 0.000000 6.780685 7.535820 6.182243 2.609583 3.186357 5.681101 4.253441 5.293653 2.819794 2.198338 1.107580 6.642390 8.308102 8.499076 9.403638 2.134845 9.797617 10.585680 10.757843 4.451950 4.785976 5.140846 6.254326 2.595724 3.160978 2.548940 3.103775 0.000000 6.486079 6.908302 6.247581 2.637292 3.165213 5.254687 4.246854 5.274765 2.802258 2.196349 1.108055 5.934460 8.151495 8.625162 9.057550 2.133202 9.954894 10.329041 10.727916 4.797556 4.456906 5.400121 6.273805 3.118136 2.594978 3.103437 2.556887 1.761914 0.000000 2.793510 2.483811 4.266767 8.906857 8.378594 2.111523 4.179427 3.441029 4.698191 5.846039 6.734440 1.103084 3.624816 4.840206 3.618305 7.974935 5.821013 4.862453 5.825935 5.163685 3.920643 4.182908 3.704855 5.295879 4.039882 6.592888 5.644618 7.199028 6.325949 0.000000 3.212770 3.666943 4.568846 9.298313 8.390283 2.181365 3.600873 2.774933 4.670403 5.788251 6.992658 1.113335 3.302138 4.187349 3.354836 8.178609 4.947826 4.273446 4.978812 4.320333 3.263761 3.701584 2.497458 5.279053 4.418980 6.268907 5.579751 7.448002 6.864183 1.816682 0.000000 3.731460 3.975764 4.867406 7.791897 6.924999 2.099619 2.973894 2.855890 3.647145 4.523436 5.613079 1.104469 4.589518 5.493037 4.848999 6.705740 6.480401 5.949792 6.672976 3.927952 2.374303 3.859767 3.135334 4.501127 3.212687 5.194752 4.142964 6.232950 5.376979 1.782116 1.800023 0.000000 2.950497 4.408384 2.643856 10.350222 9.974986 3.849580 4.915063 3.483058 5.639617 7.101453 8.028999 4.806846 2.175903 1.094897 3.461079 9.454291 2.198656 3.939940 3.456290 5.078945 5.638946 2.883698 3.307943 5.278447 5.753576 7.258720 7.619457 7.819446 8.132163 5.247961 4.650946 5.699932 0.000000 2.945758 2.626028 4.398403 11.518416 11.078172 3.870953 6.169958 4.824320 6.916193 8.310669 9.237500 3.513585 2.174748 3.460377 1.094979 10.611674 3.939542 2.199963 3.456842 6.895922 6.213327 5.148228 4.650227 7.158136 6.436000 8.886904 8.327535 9.459348 8.915518 3.067602 3.257322 4.559704 4.345814 0.000000 5.023893 6.196679 5.095425 12.678065 12.060331 5.863066 6.839151 5.450873 7.856397 9.235058 10.323715 6.388848 3.409653 2.175329 3.940398 11.683026 1.095007 3.449807 2.181978 6.818304 7.374144 5.114535 4.822573 7.599980 8.046124 9.261076 9.642253 10.168988 10.495985 6.802706 5.829629 7.318019 2.534406 5.034309 0.000000 5.022557 5.084589 6.193012 13.652435 12.991748 5.879386 7.793997 6.395448 8.821549 10.198305 11.293129 5.483363 3.409979 3.940861 2.175557 12.641988 3.449966 1.094987 2.182061 8.265822 7.825566 6.663522 5.829588 9.011855 8.550561 10.590220 10.214630 11.482247 11.117320 5.304807 4.792827 6.470783 5.034674 2.536303 4.353175 0.000000 5.775016 6.437349 6.440704 14.139580 13.405587 6.638691 8.053937 6.628392 9.191003 10.572501 11.737343 6.643033 3.872545 3.442435 3.442450 13.088994 2.177159 2.177218 1.095334 8.219857 8.300162 6.636455 5.886863 9.175186 9.191046 10.733930 10.761684 11.764842 11.770023 6.811816 5.875866 7.618908 4.362342 4.363516 2.508729 2.509240 0.000000 9.961881 10.454940 9.575896 0.995944 2.389774 8.643796 7.072077 8.381483 5.809368 4.512829 3.274719 9.242651 11.543154 11.860652 12.495000 1.970285 13.137155 13.708184 13.999267 7.212820 7.178987 8.467357 9.252907 5.981016 5.994740 4.682629 4.679366 3.530051 3.546874 9.721920 10.068840 8.527391 11.258069 12.399917 13.546550 14.513461 14.999827 0.000000 C13H19NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.2083999999998 AuxInfo=1/0/N:12,19,9,17,18,10,7,14,15,11,8,13,16,6,4,5,2,3,1/E:(4,5)(8,9)(17,18)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,13.3,16.1,17.1,18.1/rA:38SO1O1OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6s7;s7;s9;s10;s6;s1;s13;s13;s4s5s11;s14;s15;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8815616 0.1036970 0.1014057 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61181 LenC2= 10015 LenP2D= 31028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.09D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1258.41129937131 -1257.89993726843 0.511362102877 -1258.56013136810 -0.660194099667 -1258.46484249697 0.095288871126 -1259.10841095224 -0.643568455264 -1259.11870491462 -0.010293962376 -1259.14598211181 -0.027277197193 -1259.15431204541 -0.008329933600 -1259.15593224100 -0.001620195590 -1259.15606038200 -0.000128141005 -1259.15608527987 -0.000024897863 -1259.15623089200 -0.000145612129 -1259.15622641621 0.000004475781 -1259.15623178916 -0.000005372951 -1259.15623176903 0.000000020136 -1259.15623185400 -0.000000084975 -1259.15623189222 -0.000000038213 -1259.15623189445 -0.000000002238 -1259.15623189481 -0.000000000359 -1259.15623189483 -0.000000000013 -1259.15623189486 -0.000000000029 -1259.15623189 21 1.253922676135e+03 -6.014034760099e+03 1.971595417670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907879. IVT= 189410 IEndB= 189410 NGot= 2818572288 MDV= 2427320318 LenX= 2427320318 LenY= 2427264181 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729770. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.59D+02 8.05D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.91D+02 3.33D+00. 114 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 6.34D-01 1.01D-01. 114 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 3.04D-04 1.58D-03. 73 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.12D-08 2.66D-05. 8 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.62D-12 2.27D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 7.52D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 540 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.957 -14.942 159.065 5.343 8.522 154.184 368.304 -14.187 340.849 25.732 34.934 351.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2090.900S 2017-08-29T04:38:31.000+02:00 -88.29641 -18.80867 -18.76709 -18.76619 -18.76615 -14.04069 -10.03760 -9.96555 -9.94330 -9.94313 -9.93994 -9.93938 -9.93932 -9.93852 -9.93397 -9.91641 -9.90704 -9.89822 -9.89247 -7.88775 -5.90781 -5.90536 -5.90519 -1.01485 -0.97509 -0.93487 -0.88308 -0.84824 -0.81293 -0.73847 -0.72115 -0.71003 -0.70454 -0.65625 -0.64677 -0.60688 -0.58019 -0.57250 -0.55082 -0.52589 -0.51819 -0.49851 -0.47302 -0.44644 -0.44128 -0.43854 -0.43651 -0.42565 -0.42197 -0.41450 -0.40910 -0.40874 -0.40069 -0.38939 -0.37505 -0.37202 -0.36307 -0.35818 -0.34882 -0.34683 -0.33768 -0.33642 -0.32895 -0.31060 -0.29910 -0.29694 -0.28588 -0.27477 -0.26694 -0.25964 -0.25797 -0.24209 -0.24007 -0.23972 -0.23289 -0.20977 -0.09220 -0.08249 -0.07030 -0.05024 -0.02208 -0.00341 0.01382 0.03924 0.06928 0.07465 0.07998 0.08328 0.08821 0.09725 0.10456 0.10977 0.11949 0.12059 0.12829 0.13203 0.13478 0.13772 0.14244 0.15387 0.15961 0.16571 0.17220 0.17611 0.18071 0.19223 0.19687 0.20155 0.21018 0.21398 0.21858 0.22883 0.23553 0.23898 0.24253 0.24318 0.25691 0.26106 0.27592 0.27686 0.29424 0.30437 0.30945 0.31234 0.31774 0.32367 0.33063 0.33828 0.34106 0.35215 0.35811 0.35914 0.36439 0.37282 0.38111 0.38406 0.38806 0.39888 0.40872 0.42382 0.42821 0.43985 0.44684 0.44801 0.45565 0.46224 0.47378 0.49398 0.50003 0.50218 0.51345 0.53854 0.56261 0.56631 0.57289 0.59255 0.59670 0.59920 0.60936 0.62758 0.63526 0.64517 0.65114 0.68196 0.69000 0.69540 0.72893 0.74080 0.76021 0.76967 0.80252 0.80526 0.81364 0.82774 0.85226 0.86318 0.87184 0.88156 0.89670 0.90641 0.91390 0.93172 0.94968 0.95343 0.97201 0.98844 0.99057 1.00702 1.00848 1.01833 1.03003 1.06409 1.07870 1.09535 1.10995 1.11915 1.12673 1.14451 1.16561 1.17728 1.21429 1.22118 1.23485 1.27596 1.31955 1.36622 1.37943 1.45094 1.45841 1.48559 1.56106 1.56518 1.67977 5.07639 5.10886 5.15108 7.39520 22.25749 22.38552 22.50011 22.50476 22.52433 22.53755 22.57982 22.60580 22.63046 22.64591 22.66910 22.67790 22.74239 31.46348 41.43966 41.44825 41.45347 41.52248 191.63826 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.972921 -0.536359 -0.535338 -0.415923 -0.234341 -0.267893 -0.408986 -0.380831 -0.332612 -0.363432 -0.489849 -0.637919 -0.054126 -0.238528 -0.247401 0.173124 -0.218902 -0.214955 -0.215670 0.210925 0.208470 0.253538 0.211557 0.192232 0.228225 0.210329 0.213486 0.254774 0.256949 0.272462 0.212231 0.251959 0.283782 0.286377 0.242603 0.242854 0.239227 0.375043 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O N C C C C C C C C C C C C C 0.972921 -0.536359 -0.535338 -0.040880 -0.234341 -0.267893 0.010408 0.084264 0.087845 0.060383 0.021874 0.098733 -0.054126 0.045254 0.038976 0.173124 0.023701 0.027898 0.023557 0.00000 1.19430775e+00 -1.77892208e+00 8.19791552e-01 2.46956544e+02 -1.49419470e+01 1.59065298e+02 5.34303845e+00 8.52226424e+00 1.54184205e+02 -18.0295 -3.9296 0.0009 0.0017 0.0020 2.4561 12.7793 14.1815 16.1997 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8858 12.7967 15.8173 35.3682 46.5872 55.0194 60.1928 81.7431 92.2383 125.1428 140.5648 158.9685 184.9567 211.0074 225.1505 238.4034 246.0995 268.0742 278.1538 303.4189 333.7159 380.3564 397.1206 403.7678 427.4916 441.6871 476.8932 501.7294 512.2337 549.6445 592.7525 602.4005 637.3539 650.6993 693.3172 728.1235 758.3018 766.9079 808.7294 823.0113 846.0732 853.7402 889.7038 911.9703 933.8919 949.6287 978.5497 983.5357 1000.7828 1005.6705 1006.8306 1029.7837 1042.4019 1051.4076 1068.5941 1075.7276 1083.2662 1091.9628 1099.1621 1118.2994 1168.5771 1173.2626 1176.2345 1176.7321 1228.0326 1241.1298 1254.5455 1284.9217 1289.2473 1292.5842 1300.8566 1326.8778 1350.1147 1365.2630 1374.1212 1382.2339 1414.5490 1433.7864 1436.8845 1450.1253 1459.7773 1462.5101 1465.1929 1468.7360 1474.0910 1485.8292 1575.9520 1600.0309 1667.3642 2908.4251 2919.4323 2970.5658 2975.9918 2986.2408 2994.1644 3014.0972 3024.9039 3037.0663 3041.6466 3045.5542 3063.5622 3092.4686 3136.9760 3146.5269 3155.7908 3164.1219 3174.1608 3511.8036 5.9345 6.4934 8.1577 3.8024 4.2112 4.0358 2.1250 3.0085 4.7243 2.3001 5.9515 4.6906 4.7024 1.5529 3.5003 3.5130 2.6018 5.4221 4.0113 4.5867 4.5313 4.2439 5.7041 2.8452 3.3609 9.1506 3.5271 1.7850 4.2537 3.6072 4.1885 6.4742 1.3242 7.0416 2.4568 1.1252 1.4031 1.5536 12.5981 2.3330 3.6085 1.2403 1.9912 1.6786 1.3481 13.5361 5.9672 1.3906 2.9609 1.3618 4.2950 2.1575 2.0679 1.9046 2.7486 1.5634 1.9499 1.6426 2.0386 1.6114 1.9295 1.0618 2.2442 1.1259 1.3640 1.3371 1.4621 1.1370 1.2149 1.1667 1.3078 1.4330 1.2893 1.5082 1.8455 8.5621 1.1432 2.2064 1.0843 2.0098 1.0680 1.0817 1.0512 1.0711 1.0651 1.0956 5.7784 6.8473 8.1788 1.0661 1.0461 1.0616 1.0611 1.0616 1.0600 1.0958 1.0987 1.0961 1.0874 1.0990 1.1030 1.0990 1.0857 1.0884 1.0926 1.0968 1.1016 1.0639 0.0002 0.0006 0.0012 0.0028 0.0054 0.0072 0.0045 0.0118 0.0237 0.0212 0.0693 0.0698 0.0948 0.0407 0.1045 0.1176 0.0928 0.2296 0.1829 0.2488 0.2973 0.3617 0.5300 0.2733 0.3619 1.0518 0.4726 0.2647 0.6576 0.6421 0.8671 1.3842 0.3169 1.7566 0.6958 0.3515 0.4754 0.5384 4.8547 0.9311 1.5219 0.5326 0.9286 0.8225 0.6927 7.1920 3.3666 0.7926 1.7473 0.8115 2.5652 1.3480 1.3239 1.2405 1.8492 1.0659 1.3481 1.1540 1.4512 1.1873 1.5524 0.8611 1.8293 0.9185 1.2120 1.2135 1.3558 1.1061 1.1898 1.1485 1.3039 1.4864 1.3847 1.6564 2.0531 9.6382 1.3477 2.6724 1.3190 2.4901 1.3408 1.3632 1.3296 1.3613 1.3636 1.4250 8.4556 10.3282 13.3968 5.3131 5.2530 5.5195 5.5370 5.5776 5.5992 5.8653 5.9234 5.9567 5.9274 6.0058 6.0990 6.1923 6.2950 6.3487 6.4109 6.4694 6.5393 7.7307 1.2832 1.5144 1.7889 0.2686 0.4606 1.5831 0.5392 0.2973 0.6764 0.3309 1.4383 0.3406 1.8964 0.7276 4.4047 0.9237 6.0401 0.4788 2.3188 0.5240 12.6041 8.6733 2.0984 0.0149 23.1351 66.0534 29.3339 28.3993 111.6699 8.1841 17.7759 0.0142 125.9961 5.0179 32.3294 15.2255 64.8144 2.5779 67.0271 32.5853 1.8252 0.3499 18.0432 4.3711 0.8139 71.4192 2.4386 0.1381 74.7549 1.1107 0.4875 131.5625 26.1890 33.7552 17.7611 3.5979 43.8920 17.2052 10.2687 2.4969 11.6345 0.1984 10.0731 4.2668 19.5465 2.7485 19.5222 6.0696 6.7083 2.6994 3.6709 38.4022 3.6635 3.3168 38.8752 3.8464 19.6063 16.5250 30.4098 15.1180 1.7822 4.3618 8.5989 8.3820 36.0098 21.8300 4.2385 0.5272 209.8315 49.2901 54.3336 4.5132 34.3521 18.4834 35.8210 6.5273 1.6686 5.7343 20.0515 7.0991 77.3724 1.5799 0.6266 8.8023 1.2722 5.1292 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