Gaussian 09 GINC-KIMIK2025 CBGUSER 000266852 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.2517999999998 0 1 AuxInfo=1/0/N:22,18,17,7,14,13,9,19,20,15,16,6,21,12,10,8,11,5,4,2,3,1/E:(8,9)(10,11)(20,21)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:39SO1O1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s6;s5;s7;s8;s4s9s10;s1;s8;s10;s12;s12;s13;s14s17;s15;s16;s19s20;s21;s6;s6;s7;s7;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2926.inp" -scrdir="/scratch/" chk=000266852.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000266852 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 32 16 16 16 14 12 12 12 12 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 31.9720718 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 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 0 0 0 0 2 0 0 0 0 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 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 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 R39 R40 R41 1 1 1 1 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 22 2 3 5 12 11 6 8 7 23 24 9 25 26 10 13 11 27 28 11 14 15 16 17 29 18 30 19 31 20 32 18 33 34 21 35 21 36 22 37 38 39 1.4483 1.4485 1.7415 1.7168 1.2102 1.487 1.4372 1.5351 1.1182 1.1137 1.5276 1.1176 1.1082 1.4067 1.4121 1.5146 1.1121 1.1079 1.4994 1.4055 1.4014 1.4 1.3923 1.09 1.3933 1.093 1.3936 1.0978 1.3943 1.0966 1.401 1.0902 1.0882 1.4068 1.089 1.4062 1.0883 1.4913 1.0984 1.1 1.1019 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 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 A68 A69 A70 A71 A72 2 2 2 3 3 5 1 1 6 5 5 5 7 7 23 6 6 6 9 9 25 5 5 10 7 7 7 11 11 27 8 8 11 4 4 9 1 1 15 8 8 17 10 10 18 12 12 19 12 12 20 13 13 18 14 14 17 15 15 21 16 16 21 19 19 20 21 21 21 37 37 38 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 5 12 5 12 12 6 8 8 7 23 24 23 24 24 9 25 26 25 26 26 10 13 13 11 27 28 27 28 28 11 14 14 9 10 10 15 16 16 17 29 29 18 30 30 19 31 31 20 32 32 18 33 33 17 34 34 21 35 35 21 36 36 20 22 22 37 38 39 38 39 39 118.6165 104.8346 110.5541 107.2758 110.0731 104.3363 115.4892 120.5512 116.5208 114.2804 107.0862 108.5427 110.103 110.4491 105.9997 112.6779 110.554 109.2141 109.6327 109.3983 105.0788 124.1472 116.1855 119.6673 111.5802 109.4884 110.9385 108.7009 109.9236 106.0316 124.1158 119.3003 116.5653 121.8106 120.8131 117.234 120.0643 120.0658 119.8448 120.1835 119.4933 120.3203 120.8575 119.0644 120.0752 120.1639 120.0805 119.7545 120.2624 119.9472 119.7881 120.2861 119.8371 119.8767 119.6986 120.1812 120.1197 120.1201 119.8311 120.0485 120.0361 119.8652 120.0972 119.5679 119.8701 120.5588 113.0726 111.9465 110.7976 106.9897 106.8767 106.8052 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 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2 2 3 3 12 12 2 2 3 3 5 5 1 1 1 8 8 8 1 1 6 6 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 5 5 13 13 5 5 10 10 7 7 27 27 28 28 8 8 14 14 8 8 11 11 1 1 16 16 1 1 15 15 8 8 29 29 10 10 30 30 12 12 31 31 12 12 32 32 13 13 33 33 15 15 35 35 16 16 36 36 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 6 8 6 8 6 8 15 16 15 16 15 16 7 23 24 7 23 24 10 13 10 13 9 25 26 9 25 26 9 25 26 11 27 28 11 27 28 11 27 28 11 14 11 14 17 29 17 29 4 10 4 10 4 10 4 9 4 9 18 30 18 30 19 31 19 31 20 32 20 32 18 33 18 33 17 34 17 34 21 35 21 35 21 36 21 36 14 34 14 34 20 22 20 22 19 22 19 22 37 38 39 37 38 39 62.523 -148.6275 -64.4357 84.4138 178.7904 -32.3601 -157.0898 21.0858 -24.1206 154.0549 90.697 -91.1275 72.7592 -49.4581 -163.4903 -77.3819 160.4007 46.3685 -94.1422 85.8784 54.4012 -125.5781 73.7319 -49.3324 -164.4768 -165.7147 71.221 -43.9234 -48.9884 -172.0527 72.8028 -70.7938 168.8268 52.1425 52.7832 -67.5963 175.7194 167.5192 47.1398 -69.5445 0.8224 179.1955 -179.199 -0.8259 -179.7739 0.8444 0.2458 -179.1359 -109.8132 74.4908 11.0271 -164.6689 126.6734 -49.0226 128.4758 -55.7828 -49.9379 125.8034 0.9913 -178.3854 179.4855 0.1088 178.9353 -0.6905 0.7557 -178.8701 -178.9741 0.4856 -0.7946 178.6651 0.1895 -179.6735 179.566 -0.297 -0.5616 179.6779 178.8088 -0.9517 -0.2608 179.9423 179.3663 -0.4306 0.3374 179.8773 -179.1231 0.4167 -0.0347 179.7259 179.8282 -0.4111 -0.1966 -179.545 179.5999 0.2514 0.1585 179.5024 -179.3802 -0.0364 -167.2347 -46.3001 72.809 13.4234 134.358 -106.5329 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|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-06 227 234 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 39 39 39 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= 14535 NPrTT= 73665 LenC2= 13117 LenP2D= 41748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.47D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00268 0.00336 0.00420 0.00628 0.00906 0.01309 0.01570 0.01663 0.01837 0.01885 0.02022 0.02062 0.02072 0.02076 0.02094 0.02100 0.02113 0.02121 0.02127 0.02132 0.02134 0.02155 0.02191 0.02414 0.02669 0.03232 0.04245 0.04687 0.04861 0.05358 0.06017 0.07124 0.07315 0.07895 0.08692 0.09024 0.09910 0.10166 0.10480 0.10866 0.11341 0.12717 0.13084 0.14592 0.15751 0.15877 0.15906 0.15989 0.15994 0.15997 0.16002 0.16005 0.16012 0.16019 0.16041 0.16170 0.17665 0.19936 0.20879 0.21687 0.22008 0.22082 0.22760 0.23268 0.24114 0.24513 0.24800 0.25238 0.25514 0.26550 0.27341 0.28815 0.29366 0.30416 0.31872 0.31930 0.32367 0.32480 0.32587 0.32826 0.32914 0.33395 0.33541 0.33699 0.33923 0.33964 0.34055 0.34346 0.34479 0.34816 0.34886 0.34930 0.35005 0.35044 0.38896 0.40332 0.41122 0.41242 0.41951 0.44199 0.44888 0.45054 0.45585 0.45662 0.45916 0.46522 0.48060 0.49230 0.85956 0.98914 RFO step: Lambda=-1.89316189D-07. 1 2 0.00118308 0.00000061 0.00000047 0.00000032 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 R39 R40 R41 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 A68 A69 A70 A71 A72 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.08617 3.08985 3.82610 3.55089 2.39185 2.80756 2.70559 2.91317 2.08839 2.09631 2.91519 2.09014 2.09205 2.72058 2.69827 2.88228 2.08590 2.09998 2.86050 2.68924 2.65193 2.65349 2.65664 2.06757 2.65872 2.06888 2.66904 2.06877 2.66818 2.06798 2.67415 2.06970 2.06946 2.68400 2.07118 2.68603 2.07119 2.86756 2.08556 2.08600 2.09235 2.10821 1.81609 1.89348 1.94997 1.87729 1.79334 1.84164 1.92174 2.15027 2.07167 1.84420 1.83249 1.90433 1.92855 1.87170 1.99647 1.91917 1.87051 1.92665 1.88649 1.85829 2.24022 1.97269 2.06954 2.02701 1.92339 1.89787 1.85527 1.87803 1.87644 2.22617 2.06448 1.99252 2.08586 2.07422 2.11838 2.06046 2.06451 2.15717 2.12923 2.04295 2.11072 2.13430 2.04324 2.10553 2.05276 2.10002 2.13032 2.05286 2.10668 2.12348 2.08450 2.09338 2.10528 2.08425 2.09506 2.10387 2.11563 2.08139 2.08616 2.11513 2.08254 2.08551 2.07278 2.10555 2.10450 1.94853 1.94852 1.93121 1.88874 1.87241 1.87095 0.66136 3.01717 -1.64070 0.71512 2.63475 -1.29262 -2.54483 0.54958 -0.23716 2.85725 1.82256 -1.36622 1.20792 -0.93467 -2.91020 -1.01655 3.12404 1.14852 -1.56943 1.52992 0.62019 -2.56365 1.20720 -0.97209 -2.98515 -2.96365 1.14024 -0.87282 -0.90990 -3.08920 1.18093 -1.22042 2.95248 0.89983 0.95492 -1.15537 3.07517 2.98090 0.87061 -1.18204 -0.03241 3.10194 -3.12973 0.00462 -3.11681 0.05039 -0.01293 -3.12893 -2.21297 1.03416 -0.06665 -3.10270 1.93945 -1.09660 2.65360 -0.59284 -0.48100 2.55575 0.00439 -3.12117 3.13969 0.01412 3.10110 -0.02677 0.00939 -3.11848 -3.10204 0.02065 -0.01044 3.11225 0.01203 -3.12156 3.12704 -0.00655 -0.00545 3.13427 3.11956 -0.02391 -0.00358 3.14022 3.12403 -0.01535 0.00570 3.14127 -3.11679 0.01878 -0.00272 3.14075 3.13081 -0.00889 -0.00064 -3.11373 3.13874 0.02565 -0.00045 3.11265 -3.13602 -0.02291 -2.69419 -0.57740 1.50488 0.47642 2.59321 -1.60769 -0.00011 0.00022 0.00009 -0.00012 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 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-0.00010 -0.00006 -0.00017 0.00008 -0.00002 -0.00016 0.00003 -0.00007 0.00012 0.00018 0.00016 -0.00002 -0.00004 -0.00017 0.00001 0.00002 0.00021 -0.00018 -0.00011 -0.00007 -0.00001 0.00007 0.00008 -0.00012 -0.00010 0.00008 0.00052 -0.00010 0.00034 0.00010 -0.00034 0.00004 -0.00040 0.00135 0.00142 0.00147 0.00179 0.00186 0.00191 -0.00018 0.00049 0.00186 -0.00075 0.00006 -0.00005 -0.00016 0.00001 0.00001 0.00004 0.00005 -0.00001 -0.00001 0.00013 0.00006 -0.00006 0.00000 -0.00002 -0.00010 -0.00008 0.00006 0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00005 0.00016 -0.00027 0.00003 0.00004 -0.00047 -0.00042 0.00017 0.00023 -0.00003 0.00006 -0.00003 -0.00017 -0.00009 -0.00010 0.00015 -0.00011 -0.00006 0.00002 0.00011 0.00014 -0.00007 -0.00008 -0.00018 -0.00005 -0.00003 0.00004 0.00018 0.00008 -0.00023 0.00006 0.00017 0.00001 0.00006 -0.00008 0.00009 0.00003 -0.00010 0.00002 -0.00008 0.00006 -0.00004 0.00001 0.00003 0.00004 -0.00004 0.00000 0.00007 -0.00005 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00004 -0.00002 0.00005 -0.00005 0.00002 0.00059 0.00012 0.00073 0.00027 0.00080 0.00033 -0.00108 -0.00074 -0.00093 -0.00060 -0.00121 -0.00087 -0.00013 -0.00023 -0.00014 0.00082 0.00072 0.00081 0.00083 0.00078 -0.00016 -0.00021 -0.00055 -0.00051 -0.00066 -0.00044 -0.00041 -0.00055 -0.00067 -0.00063 -0.00078 -0.00044 -0.00032 -0.00036 -0.00037 -0.00024 -0.00029 -0.00026 -0.00013 -0.00018 -0.00033 -0.00011 -0.00029 -0.00006 -0.00001 -0.00015 -0.00004 -0.00018 0.00079 0.00090 0.00063 0.00074 0.00082 0.00092 -0.00009 -0.00020 -0.00031 -0.00042 0.00009 0.00010 0.00028 0.00029 0.00046 0.00028 0.00010 -0.00008 -0.00030 -0.00027 0.00006 0.00010 0.00012 0.00009 0.00026 0.00024 -0.00001 -0.00005 -0.00002 -0.00006 -0.00018 -0.00009 0.00001 0.00010 -0.00015 -0.00007 -0.00019 -0.00011 -0.00009 -0.00005 -0.00006 -0.00002 0.00009 0.00041 0.00000 0.00032 0.00008 -0.00023 0.00000 -0.00032 0.00199 0.00205 0.00209 0.00231 0.00238 0.00241 3.08599 3.09034 3.82796 3.55014 2.39191 2.80750 2.70543 2.91319 2.08840 2.09635 2.91524 2.09013 2.09205 2.72070 2.69833 2.88222 2.08590 2.09996 2.86040 2.68916 2.65199 2.65352 2.65662 2.06758 2.65875 2.06887 2.66902 2.06877 2.66815 2.06799 2.67414 2.06970 2.06946 2.68401 2.07118 2.68601 2.07118 2.86755 2.08555 2.08597 2.09238 2.10822 1.81614 1.89364 1.94970 1.87732 1.79338 1.84117 1.92132 2.15044 2.07190 1.84417 1.83255 1.90431 1.92838 1.87160 1.99637 1.91932 1.87040 1.92658 1.88651 1.85840 2.24037 1.97262 2.06946 2.02683 1.92334 1.89784 1.85531 1.87821 1.87652 2.22594 2.06454 1.99268 2.08586 2.07428 2.11830 2.06055 2.06454 2.15707 2.12924 2.04288 2.11078 2.13426 2.04326 2.10556 2.05280 2.09998 2.13032 2.05293 2.10663 2.12346 2.08450 2.09341 2.10525 2.08429 2.09507 2.10383 2.11562 2.08139 2.08617 2.11511 2.08255 2.08551 2.07279 2.10556 2.10447 1.94850 1.94855 1.93119 1.88879 1.87236 1.87097 0.66195 3.01729 -1.63996 0.71539 2.63555 -1.29229 -2.54591 0.54884 -0.23809 2.85665 1.82135 -1.36709 1.20779 -0.93490 -2.91034 -1.01572 3.12477 1.14933 -1.56860 1.53070 0.62002 -2.56386 1.20665 -0.97260 -2.98580 -2.96409 1.13983 -0.87337 -0.91057 -3.08983 1.18015 -1.22086 2.95216 0.89947 0.95455 -1.15561 3.07488 2.98064 0.87048 -1.18221 -0.03275 3.10183 -3.13002 0.00456 -3.11681 0.05024 -0.01298 -3.12911 -2.21218 1.03505 -0.06602 -3.10197 1.94027 -1.09568 2.65351 -0.59304 -0.48131 2.55533 0.00448 -3.12108 3.13997 0.01442 3.10157 -0.02649 0.00950 -3.11856 -3.10234 0.02038 -0.01038 3.11234 0.01215 -3.12147 3.12730 -0.00632 -0.00546 3.13422 3.11953 -0.02397 -0.00376 3.14013 3.12405 -0.01525 0.00554 3.14120 -3.11699 0.01867 -0.00281 3.14070 3.13075 -0.00892 -0.00055 -3.11332 3.13874 0.02597 -0.00037 3.11242 -3.13602 -0.02323 -2.69220 -0.57534 1.50697 0.47874 2.59559 -1.60528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000022 0.004057 0.001183 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.371031e-08 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 R39 R40 R41 1 1 1 1 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 22 2 3 5 12 11 6 8 7 23 24 9 25 26 10 13 11 27 28 11 14 15 16 17 29 18 30 19 31 20 32 18 33 34 21 35 21 36 22 37 38 39 1.6331 1.6351 2.0247 1.8791 1.2657 1.4857 1.4317 1.5416 1.1051 1.1093 1.5427 1.1061 1.1071 1.4397 1.4279 1.5252 1.1038 1.1113 1.5137 1.4231 1.4033 1.4042 1.4058 1.0941 1.4069 1.0948 1.4124 1.0947 1.4119 1.0943 1.4151 1.0952 1.0951 1.4203 1.096 1.4214 1.096 1.5174 1.1036 1.1039 1.1072 -DE/DX = -0.0001|-DE/DX = 0.0002|-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|-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 A68 A69 A70 A71 A72 2 2 2 3 3 5 1 1 6 5 5 5 7 7 23 6 6 6 9 9 25 5 5 10 7 7 7 11 11 27 8 8 11 4 4 9 1 1 15 8 8 17 10 10 18 12 12 19 12 12 20 13 13 18 14 14 17 15 15 21 16 16 21 19 19 20 21 21 21 37 37 38 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 5 12 5 12 12 6 8 8 7 23 24 23 24 24 9 25 26 25 26 26 10 13 13 11 27 28 27 28 28 11 14 14 9 10 10 15 16 16 17 29 29 18 30 30 19 31 31 20 32 32 18 33 33 17 34 34 21 35 35 21 36 36 20 22 22 37 38 39 38 39 39 120.7916 104.0543 108.4883 111.725 107.561 102.7506 105.5182 110.1075 123.2013 118.6981 105.6648 104.994 109.1101 110.4977 107.2403 114.3892 109.9604 107.1723 110.3886 108.0881 106.4723 128.3553 113.0269 118.5758 116.139 110.2022 108.7398 106.2993 107.6033 107.5122 127.5502 118.2858 114.1628 119.5108 118.8443 121.3742 118.0559 118.2877 123.5968 121.9957 117.0527 120.9351 122.2864 117.0691 120.638 117.6143 120.3223 122.0585 117.6202 120.704 121.6666 119.4329 119.9416 120.6238 119.419 120.0381 120.5428 121.2167 119.255 119.5282 121.1878 119.3206 119.4907 118.7617 120.6389 120.579 111.6428 111.6418 110.6503 108.2169 107.2809 107.1978 -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 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2 2 3 3 12 12 2 2 3 3 5 5 1 1 1 8 8 8 1 1 6 6 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 5 5 13 13 5 5 10 10 7 7 27 27 28 28 8 8 14 14 8 8 11 11 1 1 16 16 1 1 15 15 8 8 29 29 10 10 30 30 12 12 31 31 12 12 32 32 13 13 33 33 15 15 35 35 16 16 36 36 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 6 8 6 8 6 8 15 16 15 16 15 16 7 23 24 7 23 24 10 13 10 13 9 25 26 9 25 26 9 25 26 11 27 28 11 27 28 11 27 28 11 14 11 14 17 29 17 29 4 10 4 10 4 10 4 9 4 9 18 30 18 30 19 31 19 31 20 32 20 32 18 33 18 33 17 34 17 34 21 35 21 35 21 36 21 36 14 34 14 34 20 22 20 22 19 22 19 22 37 38 39 37 38 37.8931 172.8714 -94.0051 40.9732 150.9602 -74.0615 -145.808 31.4884 -13.5881 163.7084 104.4251 -78.2785 69.2089 -53.5527 -166.742 -58.2438 178.9946 65.8053 -89.9217 87.6579 35.5341 -146.8864 69.1677 -55.6966 -171.0362 -169.8047 65.3309 -50.0087 -52.1337 -176.9981 67.6623 -69.9248 169.1647 51.5567 54.7128 -66.1978 176.1943 170.7928 49.8822 -67.7258 -1.857 177.7278 -179.3203 0.2645 -178.5798 2.887 -0.7411 -179.2742 -126.794 59.2527 -3.8186 -177.7719 111.1225 -62.8308 152.0402 -33.9673 -27.5591 146.4334 0.2516 -178.8301 179.8908 0.8092 177.68 -1.5338 0.5383 -178.6755 -177.7336 1.1831 -0.5981 178.3186 0.6894 -178.8523 179.1664 -0.3754 -0.3121 179.5804 178.7374 -1.37 -0.2052 179.9212 178.994 -0.8796 0.3264 179.9815 -178.5792 1.076 -0.1561 179.9519 179.3825 -0.5095 -0.0366 -178.4036 179.8366 1.4697 -0.0261 178.3419 -179.6806 -1.3126 -154.3657 -33.0825 86.2232 27.2971 148.5803 -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|-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 0 298.2517999999998 AuxInfo=1/0/N:22,18,17,7,14,13,9,19,20,15,16,6,21,12,10,8,11,5,4,2,3,1/E:(8,9)(10,11)(20,21)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:39SO1O1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s6;s5;s7;s8;s4s9s10;s1;s8;s10;s12;s12;s13;s14s17;s15;s16;s19s20;s21;s6;s6;s7;s7;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448346 0.000000 1.448491 2.491066 0.000000 4.597481 5.903043 3.902648 0.000000 1.741525 2.534206 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6.056409 4.789093 5.373165 6.411011 6.727354 3.952946 5.955870 3.464072 4.637745 6.282957 3.433204 2.172847 5.809397 7.202861 2.185596 1.095112 6.362287 7.641059 7.272326 8.188334 7.355235 6.403270 6.947483 7.745504 6.680215 5.958562 4.351102 2.513156 5.357247 7.786233 2.529545 0.000000 4.994720 6.145440 5.040890 8.069843 5.949884 7.350222 8.077953 5.694099 8.511324 6.467813 7.593371 3.404536 4.939238 6.534997 2.170055 3.932223 5.071929 5.913672 1.096019 3.439701 2.180131 2.756525 7.500845 7.984254 7.656304 9.059653 9.331590 9.034447 4.658396 7.348316 2.529292 5.026148 4.894457 6.356832 0.000000 4.998997 5.148507 6.209295 9.584721 5.618763 6.642103 7.896898 6.199179 8.861973 7.556568 8.618760 3.405454 5.555241 8.193711 3.932522 2.170364 6.426663 7.723235 3.439275 1.096027 2.180700 2.755654 6.256695 7.064466 7.745683 8.537092 9.829455 9.126829 4.578517 9.244868 5.026816 2.523333 6.285491 8.500949 4.346300 0.000000 6.692414 7.235493 7.545125 10.726792 7.285810 8.543207 9.736843 7.446662 10.466217 8.661963 9.912805 4.839165 6.458172 8.930655 4.624390 4.103434 6.855727 8.138689 3.437971 2.707112 2.180819 1.103630 8.368263 8.929875 9.551478 10.523674 11.447677 10.734871 5.592731 9.942020 5.592385 4.821998 6.369614 8.654711 3.767548 2.491479 0.000000 6.694298 7.561642 7.186631 10.182512 7.373132 8.762956 9.788274 7.248259 10.328171 8.261677 9.540558 4.840844 6.205058 8.310557 4.120744 4.612184 6.316625 7.439477 2.731093 3.421006 2.180984 1.103862 8.770372 9.218707 9.521194 10.694721 11.261390 10.677375 5.574436 9.231741 4.851985 5.571340 5.779616 7.806654 2.536732 3.738193 1.788351 0.000000 6.638206 7.179386 7.209740 10.752643 7.671983 8.927498 9.927052 7.847595 10.692545 8.942817 10.070422 4.806005 7.030888 9.230033 4.326257 4.355855 7.430633 8.560874 3.053874 3.096252 2.171096 1.107225 8.731483 9.502827 9.546361 10.738495 11.580970 11.132399 6.318536 10.163248 5.165596 5.203735 7.076856 9.072349 3.146925 3.217736 1.780430 1.779666 0.000000 0.4496352 0.1901460 0.1541785 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= 256 256 256 256 257 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 73665 LenC2= 12804 LenP2D= 40226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.98D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 254 255 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1334.27428816148 -1334.15498338036 0.119304781116 -1334.68934992775 -0.534366547388 -1334.80862787565 -0.119277947898 -1334.93900951533 -0.130381639674 -1334.94816396454 -0.009154449217 -1334.94897674246 -0.000812777916 -1334.94932712491 -0.000350382448 -1334.94934828754 -0.000021162629 -1334.94935121188 -0.000002924343 -1334.94933345207 0.000017759812 -1334.94933408515 -0.000000633088 -1334.94933398000 0.000000105154 -1334.94933444498 -0.000000464981 -1334.94933446922 -0.000000024238 -1334.94933447103 -0.000000001811 -1334.94933447133 -0.000000000299 -1334.94933447134 -0.000000000010 -1334.94933447130 0.000000000037 -1334.94933447 19 1.331398353748e+03 -7.226512706760e+03 2.511474833831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.51472513e-01 -2.12534348e+00 -1.10432180e+00 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 16 8 8 8 7 6 6 6 6 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 0.004314626 -0.107763649 -0.042158983 -0.051328752 0.134404648 -0.114212939 0.065914353 0.048523172 0.171305801 0.001950777 -0.014401495 0.075832655 0.035054501 -0.033594291 -0.026030749 -0.007214691 0.016548203 -0.007624532 0.001329464 0.015642588 0.004485487 -0.010877136 0.007633772 -0.010720649 0.016024947 0.002040126 0.005467407 0.001680838 0.000799475 0.003756861 0.004663948 0.011452991 -0.062510300 -0.047174645 -0.042564091 0.007510102 -0.002219252 0.003363269 -0.001304352 0.006168261 -0.004751268 0.007472224 0.014603621 0.002489630 0.012141296 0.003116032 0.011866258 -0.014871730 -0.007106207 -0.009344081 -0.006189486 -0.000543977 -0.009664618 0.000406933 -0.000308176 0.000128406 0.000785646 -0.001213824 -0.000332298 0.000851080 -0.004097674 -0.004667825 -0.001034353 -0.010809987 -0.008641643 0.001995673 0.001109449 -0.005370456 0.003862876 -0.005139654 0.000037881 0.003589456 0.002912981 -0.003622345 -0.007312628 0.000917391 -0.002254508 -0.002819732 -0.005312845 -0.002099870 0.000420814 -0.002333203 -0.000249662 -0.002708370 -0.000311065 0.002773760 -0.001300942 0.001253715 0.000441197 0.001514811 0.000065940 0.001265550 -0.001510577 0.001555772 0.000800863 0.000955862 -0.002194055 -0.002226602 -0.002294230 0.000567390 -0.004736051 0.000531426 -0.000067017 -0.002518793 0.003272427 -0.003284513 -0.000538094 -0.002906866 -0.001077404 0.001040442 -0.003451852 0.001609328 -0.002615293 0.001957762 -0.002199258 0.000704701 0.002846671 0.171305801 0.029718919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1335.03478545321 -1335.03486045685 -0.000075003638 -1335.03485587588 0.000004580976 -1335.03486063579 -0.000004759914 -1335.03475334574 0.000107290050 -1335.03475396099 -0.000000615251 -1335.03475339059 0.000000570397 -1335.03475402898 -0.000000638388 -1335.03475412719 -0.000000098206 -1335.03475412943 -0.000000002244 -1335.03475413035 -0.000000000917 -1335.03475413053 -0.000000000181 -1335.03475413055 -0.000000000021 -1335.03475413056 -0.000000000009 -1335.03475413 14 1.329327490819e+03 -7.037193456260e+03 2.418596396724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 V V V V V V V V V V V V V V V V V V V -88.286174 -18.769243 -18.768642 -18.755272 -14.041112 -9.992264 -9.964821 -9.964258 -9.946443 -9.940838 -9.939002 -9.938316 -9.934209 -9.933016 -9.932059 -9.926218 -9.924275 -9.922510 -9.920823 -9.912636 -9.907917 -9.906714 -7.878065 -5.898226 -5.896161 -5.894721 -0.968521 -0.951168 -0.879200 -0.856332 -0.813077 -0.785244 -0.738633 -0.728210 -0.706476 -0.703590 -0.688981 -0.668447 -0.630354 -0.610020 -0.595107 -0.579863 -0.557072 -0.547101 -0.532128 -0.505779 -0.491138 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0.98185 1.01429 1.17510 1.20416 0.87401 0.46966 0.48663 0.31135 1.13256 0.85913 0.97773 0.87204 1.11018 1.22505 1.02493 0.33989 0.40740 0.26215 1.15980 0.83030 0.85556 0.87999 1.03925 0.90059 0.94240 0.31439 0.07880 0.34627 1.17433 0.81419 0.73279 0.64271 0.87179 0.86940 0.89275 0.12789 0.19369 0.14747 1.17427 0.81427 0.72378 0.62738 0.86997 0.88242 0.91598 0.07707 0.13415 0.17600 1.17439 0.81385 0.75653 0.42130 0.90062 0.83829 0.82502 0.04256 -0.07773 0.11188 1.17426 0.81415 0.72570 0.65677 0.90132 0.86663 0.91787 0.16108 0.09345 0.17056 1.17439 0.81377 0.75512 0.47820 0.87647 0.91520 0.80046 -0.04804 -0.10019 0.09189 1.17466 0.81376 0.79313 0.37797 0.79419 0.85749 0.79623 0.11704 0.09380 0.07623 1.17445 0.81387 0.75034 0.58298 0.79354 0.86491 0.91465 0.01595 0.08989 0.04028 1.17442 0.81395 0.75930 0.53916 0.89549 0.91507 0.79198 0.20216 -0.01351 0.22416 1.17441 0.81398 0.75688 0.57071 0.91120 0.90892 0.78416 0.18604 0.03417 0.20759 1.17439 0.81402 0.75660 0.54169 0.90988 0.82430 0.87755 0.09147 0.07213 0.17807 1.17439 0.81403 0.75543 0.54234 0.88037 0.86459 0.86689 0.01446 0.19813 0.13594 1.17442 0.81411 0.75696 0.53812 0.88719 0.92884 0.78788 0.09940 0.07397 0.17349 1.17441 0.81413 0.75599 0.54271 0.87441 0.94200 0.78868 0.02977 0.14027 0.18094 1.17440 0.81405 0.75280 0.55472 0.88176 0.85716 0.87095 0.06581 0.23214 0.15979 1.17440 0.81406 0.75334 0.55356 0.89304 0.83959 0.87594 0.15141 0.12881 0.18495 1.17446 0.81405 0.76282 0.38984 0.87971 0.82705 0.85145 -0.06673 -0.00480 -0.07486 1.17419 0.81433 0.72349 0.73343 0.88215 0.91754 0.93543 0.15939 0.21528 0.24323 0.50799 0.21682 0.50817 0.25430 0.50934 0.22640 0.51114 0.26999 0.50868 0.23969 0.50693 0.28127 0.51219 0.21377 0.50991 0.21246 0.50582 0.19950 0.50795 0.21069 0.51517 0.24772 0.51483 0.24670 0.51406 0.24076 0.51422 0.24136 0.50954 0.26122 0.50906 0.26059 0.50516 0.24873 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 39 S O O O N C C C C 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 0.880817 -0.529329 -0.508815 -0.211049 -0.347349 -0.466995 -0.395278 0.193272 -0.481788 0.242736 0.105494 -0.040865 -0.302172 -0.348064 -0.240100 -0.246570 -0.234382 -0.243312 -0.363579 -0.369091 0.447011 -0.798467 0.275194 0.237532 0.264261 0.218877 0.251628 0.211804 0.274043 0.277631 0.294676 0.281356 0.237111 0.238469 0.245181 0.244418 0.229247 0.230344 0.246103 0.00000 -1.69251603e+00 -1.61549435e+00 -1.75582754e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3019 -4.1062 -4.4629 7.4354 -118.3629 -135.1776 -141.2473 10.9866 -9.6567 -7.8913 13.2330 -3.5817 -9.6514 10.9866 -9.6567 -7.8913 -119.1108 -127.8924 19.1263 36.8608 -20.6421 -44.6067 -18.1484 -15.9966 7.3717 0.6373 -6094.1870 -2429.6175 -815.7503 31.1155 -127.4310 -119.0560 26.3258 -31.9635 16.2065 -1390.0491 -1234.6380 -537.0355 -46.5964 6.8233 -32.1412 0 -1335.0347541 4.241E-9 4.675E-5 9.8384221,-2.6628726,-7.1755495,8.1682956,-7.1795188,-5.8669639 C01 [X(C17H17N1O3S1)] -1.692516 -1.6154943 -1.7558275 @ -0.000285605 0.000130685 -0.000189682 0.000025176 -0.000094399 0.000044058 0.000098220 -0.000041151 0.000197383 0.000024955 -0.000008845 0.000023305 0.000063150 -0.000032784 -0.000051452 -0.000012917 -0.000015391 0.000003361 -0.000002541 0.000021045 0.000001363 -0.000041038 0.000031561 -0.000029593 -0.000009530 -0.000019612 -0.000001671 0.000059550 -0.000074333 0.000044377 -0.000058092 0.000030818 -0.000045194 0.000122015 0.000069366 0.000011837 0.000011824 0.000000156 -0.000012885 0.000009837 0.000039576 -0.000008017 -0.000007648 -0.000014494 0.000008175 -0.000000720 -0.000022583 0.000003312 0.000009780 -0.000009897 0.000002323 -0.000018964 0.000002612 -0.000009934 0.000013491 -0.000011794 0.000002266 -0.000012864 -0.000005176 0.000001612 0.000002346 0.000018470 -0.000003056 -0.000009104 0.000023810 0.000030096 -0.000000454 -0.000001773 0.000000073 0.000009212 0.000009188 -0.000007219 0.000007692 -0.000001733 0.000003000 -0.000004439 -0.000003691 -0.000014408 -0.000001236 0.000005579 -0.000000636 -0.000001459 0.000006945 -0.000009386 -0.000004879 0.000005220 0.000005959 0.000000708 0.000000829 -0.000000341 0.000003544 0.000001025 0.000000261 -0.000004438 0.000000057 0.000002371 0.000004427 -0.000001937 -0.000002848 0.000001309 -0.000000656 -0.000004948 -0.000005307 0.000003722 0.000003476 -0.000000828 0.000005492 0.000009873 -0.000001668 -0.000024804 -0.000001510 0.000014003 -0.000011977 0.000002334 0.000002494 -0.000009126 -0.000008032 298.2517999999998 AuxInfo=1/0/N:22,18,17,7,14,13,9,19,20,15,16,6,21,12,10,8,11,5,4,2,3,1/E:(8,9)(10,11)(20,21)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:39SO1O1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s6;s5;s7;s8;s4s9s10;s1;s8;s10;s12;s12;s13;s14s17;s15;s16;s19s20;s21;s6;s6;s7;s7;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000266852 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H17NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2517999999998 0 1 AuxInfo=1/0/N:22,18,17,7,14,13,9,19,20,15,16,6,21,12,10,8,11,5,4,2,3,1/E:(8,9)(10,11)(20,21)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:39SO1O1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s6;s5;s7;s8;s4s9s10;s1;s8;s10;s12;s12;s13;s14s17;s15;s16;s19s20;s21;s6;s6;s7;s7;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4154.inp" -scrdir="/scratch/" chk=000266852-Freq.chk nprocshared=4 mem=7GB #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 000266852 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 32 16 16 16 14 12 12 12 12 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 31.9720718 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 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 0 0 0 0 2 0 0 0 0 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 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 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| 0.000363 0.000095 0.116485 0.027522 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.799018e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1954.2347803417 262 608 262 83 83 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 39 39 39 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 0 298.2517999999998 AuxInfo=1/0/N:22,18,17,7,14,13,9,19,20,15,16,6,21,12,10,8,11,5,4,2,3,1/E:(8,9)(10,11)(20,21)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:39SO1O1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s6;s5;s7;s8;s4s9s10;s1;s8;s10;s12;s12;s13;s14s17;s15;s16;s19s20;s21;s6;s6;s7;s7;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633128 0.000000 1.635079 2.841572 0.000000 5.064452 6.130795 4.267902 0.000000 2.024685 2.893510 3.037041 4.425801 0.000000 2.813579 2.987490 3.718250 4.472692 1.485697 0.000000 3.379572 3.546289 3.654882 3.599718 2.604492 1.541584 0.000000 2.853477 4.127081 3.283086 3.711859 1.431734 2.566458 3.258575 0.000000 4.348815 4.906226 4.260413 2.414599 3.276243 2.592348 1.542652 3.267819 0.000000 3.743111 5.033796 3.583711 2.396237 2.584690 3.222862 3.273485 1.439666 2.649844 0.000000 4.187141 5.204192 3.761804 1.265715 3.251787 3.264273 2.603705 2.649576 1.525239 1.513709 0.000000 1.879053 2.853806 2.838721 6.372731 3.051154 4.247781 5.126029 3.522430 5.952448 4.654426 5.535587 0.000000 3.514794 4.855907 4.065905 4.829448 2.384949 3.724274 4.643455 1.427865 4.657899 2.465352 3.910907 3.400324 0.000000 4.873355 6.301455 4.532963 2.773024 3.828507 4.606107 4.660171 2.457541 3.814866 1.423085 2.465766 5.435762 2.797008 0.000000 2.825013 4.055972 3.066983 6.453116 3.945599 5.269227 5.970236 3.947046 6.548972 4.838688 5.823046 1.403340 3.584357 5.299108 0.000000 2.829010 3.168547 4.109454 7.540837 3.658498 4.703346 5.830453 4.358456 6.808342 5.665876 6.585438 1.404167 4.065128 6.479591 2.474229 0.000000 4.713705 6.166120 4.933996 5.024107 3.710378 4.970400 5.700023 2.478377 5.398366 2.862326 4.367475 4.438439 1.405831 2.436772 4.222266 5.166505 0.000000 5.289697 6.795539 5.135099 4.163236 4.278686 5.331746 5.707417 2.857896 5.053214 2.478626 3.796716 5.365832 2.435991 1.406936 5.052073 6.290335 1.415099 0.000000 4.137316 5.189863 4.464318 7.726868 5.113652 6.482193 7.309489 5.055876 7.877496 6.000093 7.110486 2.408667 4.368189 6.275536 1.412396 2.836206 4.782229 5.755631 0.000000 4.139782 4.538480 5.227158 8.645102 4.897374 6.035957 7.196522 5.378640 8.091213 6.676702 7.739384 2.409058 4.765129 7.287836 2.836504 1.411939 5.623222 6.855364 2.445487 0.000000 4.677402 5.406338 5.391111 8.746068 5.528420 6.827547 7.861012 5.693566 8.581248 6.839469 7.987294 2.799133 4.913476 7.215218 2.468098 2.468290 5.464960 6.631580 1.420311 1.421388 0.000000 6.194051 6.865872 6.853202 10.132173 6.982537 8.292555 9.363959 7.070605 10.052568 8.194238 9.406952 4.316335 6.142333 8.430535 3.856932 3.856574 6.496244 7.684847 2.552776 2.552944 1.517449 0.000000 2.807302 2.379595 3.979983 5.446244 2.077317 1.105128 2.171011 3.422235 3.522206 4.246241 4.285373 4.184469 4.405965 5.626131 5.391315 4.395430 5.747705 6.263806 6.546308 5.763211 6.723016 8.174485 0.000000 3.792098 3.971768 4.726814 4.815748 2.071393 1.109316 2.191967 2.840397 2.801994 3.448441 3.570863 4.995938 3.843318 4.706490 6.001606 5.304380 5.002806 5.363885 7.120653 6.549914 7.376932 8.781734 1.782856 0.000000 2.911934 3.069799 2.880385 3.619503 2.860511 2.182652 1.106055 3.531728 2.189066 3.535525 2.840641 4.771690 4.887401 4.890551 5.537497 5.607575 5.936461 5.937957 6.923659 6.978782 7.565522 9.082406 2.543185 3.105328 0.000000 4.207602 3.985446 4.572503 4.405523 3.493745 2.147052 1.107066 4.281489 2.160059 4.311382 3.517389 5.971104 5.630434 5.670984 6.921055 6.531702 6.718345 6.736204 8.245025 7.924317 8.704098 10.204109 2.400729 2.540981 1.772952 0.000000 5.130741 5.572827 4.815447 2.459917 4.308049 3.529450 2.185002 4.304772 1.103809 3.522740 2.118904 6.826736 5.694991 4.527994 7.375058 7.734239 6.354220 5.860631 8.738770 9.039825 9.505358 10.988744 4.324943 3.768779 2.571644 2.432584 0.000000 4.999465 5.514355 5.145982 3.057831 3.536031 2.770187 2.171674 3.461589 1.111259 2.925970 2.141596 6.465230 4.724981 3.953261 7.118447 7.184955 5.413122 5.091499 8.374957 8.430067 8.980057 10.414822 3.735517 2.518884 3.095287 2.531431 1.786475 0.000000 3.470588 4.619053 4.375205 5.794058 2.509756 3.875610 5.048762 2.157989 5.338955 3.441667 4.796960 2.961813 1.094109 3.890764 3.349332 3.285693 2.180560 3.436243 3.942163 3.887804 4.196506 5.399127 4.314749 3.986171 5.280668 5.953087 6.409135 5.379691 0.000000 5.678969 7.071251 5.111121 2.387885 4.723980 5.311327 5.083912 3.436155 3.984752 2.154471 2.573219 6.377068 3.891479 1.094803 6.175175 7.486272 3.435640 2.178989 7.172504 8.314696 8.192576 9.395945 6.365849 5.405275 5.285932 6.031854 4.462906 4.145631 4.985107 0.000000 2.928214 4.345416 2.574500 5.745730 4.058208 5.336137 5.780374 3.827800 6.182021 4.412030 5.292705 2.172343 3.654792 4.767305 1.094745 3.455477 4.111294 4.650933 2.198805 3.930845 3.469937 4.749600 5.610576 6.117896 5.262635 6.788328 6.916498 6.845031 3.745605 5.520079 0.000000 2.941439 2.767454 4.450153 7.736175 3.563996 4.318178 5.532490 4.552557 6.664178 5.900244 6.687745 2.176796 4.458529 6.872836 3.457619 1.094327 5.704142 6.809985 3.930176 2.193953 3.467338 4.744976 3.799416 4.866415 5.398648 6.081482 7.582015 6.974815 3.652390 7.875743 4.344681 0.000000 5.446843 6.866236 5.753752 6.089246 4.555500 5.867793 6.715356 3.464700 6.473290 3.957467 5.462145 4.823092 2.170925 3.434744 4.477449 5.375706 1.095240 2.186565 4.712391 5.562647 5.264777 6.081568 6.557818 5.854676 6.945735 7.716424 7.442207 6.442722 2.514959 4.350734 4.506468 5.992416 0.000000 6.319705 7.855158 6.056410 4.789094 5.373165 6.411011 6.727354 3.952946 5.955871 3.464073 4.637746 6.282957 3.433204 2.172848 5.809397 7.202862 2.185596 1.095113 6.362287 7.641060 7.272327 8.188335 7.355235 6.403270 6.947484 7.745505 6.680215 5.958563 4.351102 2.513157 5.357247 7.786233 2.529545 0.000000 4.994720 6.145441 5.040890 8.069842 5.949883 7.350222 8.077953 5.694099 8.511324 6.467814 7.593372 3.404536 4.939238 6.534997 2.170055 3.932222 5.071929 5.913672 1.096019 3.439701 2.180132 2.756525 7.500845 7.984253 7.656303 9.059653 9.331589 9.034447 4.658396 7.348316 2.529292 5.026147 4.894457 6.356832 0.000000 4.998998 5.148507 6.209296 9.584720 5.618762 6.642104 7.896898 6.199179 8.861973 7.556569 8.618760 3.405454 5.555241 8.193710 3.932522 2.170364 6.426663 7.723235 3.439275 1.096026 2.180699 2.755653 6.256695 7.064466 7.745684 8.537092 9.829455 9.126830 4.578517 9.244868 5.026816 2.523333 6.285490 8.500949 4.346299 0.000000 6.692414 7.235493 7.545125 10.726791 7.285809 8.543207 9.736843 7.446662 10.466216 8.661964 9.912805 4.839165 6.458172 8.930654 4.624389 4.103433 6.855727 8.138688 3.437971 2.707111 2.180818 1.103629 8.368262 8.929874 9.551478 10.523674 11.447676 10.734871 5.592731 9.942020 5.592385 4.821998 6.369614 8.654711 3.767548 2.491478 0.000000 6.694299 7.561643 7.186632 10.182512 7.373132 8.762957 9.788275 7.248260 10.328172 8.261678 9.540559 4.840845 6.205058 8.310557 4.120744 4.612183 6.316626 7.439477 2.731093 3.421007 2.180984 1.103863 8.770373 9.218707 9.521195 10.694722 11.261390 10.677376 5.574437 9.231742 4.851986 5.571340 5.779616 7.806654 2.536732 3.738193 1.788351 0.000000 6.638206 7.179386 7.209741 10.752642 7.671982 8.927498 9.927052 7.847595 10.692545 8.942817 10.070422 4.806005 7.030888 9.230032 4.326257 4.355854 7.430632 8.560874 3.053874 3.096252 2.171095 1.107224 8.731483 9.502826 9.546361 10.738495 11.580970 11.132399 6.318536 10.163248 5.165595 5.203734 7.076855 9.072349 3.146925 3.217736 1.780430 1.779666 0.000000 C17H17NO3S 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 0 298.2517999999998 AuxInfo=1/0/N:22,18,17,7,14,13,9,19,20,15,16,6,21,12,10,8,11,5,4,2,3,1/E:(8,9)(10,11)(20,21)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:39SO1O1O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s6;s5;s7;s8;s4s9s10;s1;s8;s10;s12;s12;s13;s14s17;s15;s16;s19s20;s21;s6;s6;s7;s7;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4496352 0.1901460 0.1541785 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= 14535 NPrTT= 73665 LenC2= 12804 LenP2D= 40226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.98D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1334.30761553875 -1333.42748073816 0.880134800589 -1333.12279318871 0.304687549449 -1332.90022291065 0.222570278060 -1334.71475470000 -1.814531789345 -1334.76442535048 -0.049670650480 -1335.01378640437 -0.249361053890 -1335.02183396853 -0.008047564159 -1335.03143155348 -0.009597584958 -1335.03409809692 -0.002666543432 -1335.03475652366 -0.000658426744 -1335.03480574274 -0.000049219075 -1335.03481215659 -0.000006413857 -1335.03474480744 0.000067349152 -1335.03473467046 0.000010136985 -1335.03474599478 -0.000011324324 -1335.03474598756 0.000000007215 -1335.03474624358 -0.000000256016 -1335.03474631527 -0.000000071688 -1335.03474632807 -0.000000012798 -1335.03474632905 -0.000000000989 -1335.03474632909 -0.000000000035 -1335.03474632905 0.000000000037 -1335.03474633 23 1.329327533779e+03 -7.037193391434e+03 2.418596330984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629060. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 7.79D+02 1.13D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 3.23D+02 3.47D+00. 117 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.64D+00 1.84D-01. 117 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 7.15D-04 2.29D-03. 91 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.30D-07 3.33D-05. 11 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.29D-11 2.98D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 3.96D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 573 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.575 7.644 242.565 -17.610 13.620 161.707 505.978 -10.184 571.204 -73.717 43.994 410.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4293.900S Sat Mar 3 12:47:52 2018 -88.28618 -18.76925 -18.76865 -18.75527 -14.04111 -9.99225 -9.96484 -9.96425 -9.94645 -9.94084 -9.93900 -9.93830 -9.93421 -9.93302 -9.93206 -9.92622 -9.92428 -9.92251 -9.92082 -9.91264 -9.90790 -9.90669 -7.87807 -5.89823 -5.89616 -5.89472 -0.96853 -0.95116 -0.87920 -0.85633 -0.81309 -0.78524 -0.73863 -0.72820 -0.70647 -0.70359 -0.68898 -0.66845 -0.63035 -0.61002 -0.59510 -0.57986 -0.55708 -0.54710 -0.53213 -0.50578 -0.49114 -0.46649 -0.44917 -0.44640 -0.43755 -0.42946 -0.42308 -0.42107 -0.40914 -0.40479 -0.39702 -0.39532 -0.39365 -0.38959 -0.38634 -0.36593 -0.36186 -0.36106 -0.34800 -0.34407 -0.33965 -0.33185 -0.32761 -0.32543 -0.32366 -0.30713 -0.30334 -0.27242 -0.25761 -0.25515 -0.24863 -0.24603 -0.24278 -0.24155 -0.23503 -0.20501 -0.20131 -0.12321 -0.09106 -0.07873 -0.06617 -0.04743 -0.02662 -0.01787 -0.00305 0.01436 0.06997 0.07759 0.08219 0.09198 0.09465 0.10480 0.10999 0.11110 0.11726 0.11883 0.12320 0.12731 0.13354 0.13800 0.13955 0.14423 0.14579 0.15246 0.15910 0.16320 0.17001 0.17665 0.18164 0.18415 0.20117 0.20549 0.21541 0.21853 0.22919 0.23769 0.24009 0.24645 0.24898 0.26185 0.26385 0.27027 0.27244 0.28527 0.29290 0.29708 0.30265 0.31063 0.31174 0.31933 0.32159 0.32782 0.33054 0.33471 0.33715 0.34733 0.35521 0.35745 0.36155 0.36504 0.36825 0.37404 0.37977 0.38455 0.38894 0.39420 0.40077 0.40586 0.41492 0.42044 0.42766 0.43575 0.44152 0.44787 0.45447 0.47064 0.47545 0.48110 0.49239 0.50175 0.52020 0.52257 0.53584 0.54812 0.56139 0.57835 0.59515 0.59913 0.60401 0.60642 0.61328 0.62239 0.63967 0.64063 0.65684 0.67479 0.68568 0.70542 0.71779 0.72527 0.72675 0.73524 0.75385 0.78036 0.78837 0.78943 0.82549 0.83265 0.85033 0.85306 0.86716 0.87425 0.87746 0.88744 0.92086 0.92814 0.93631 0.94520 0.96881 0.97954 0.98402 0.98561 1.00614 1.01658 1.02508 1.05069 1.06231 1.07303 1.08293 1.08732 1.12073 1.12479 1.13549 1.14679 1.16534 1.18679 1.20634 1.21646 1.23781 1.25491 1.31367 1.32806 1.34437 1.37199 1.39932 1.43225 1.48370 1.48922 1.61878 1.67489 5.10531 5.15761 5.21056 7.44576 22.27603 22.29333 22.49055 22.50711 22.53700 22.54911 22.56379 22.57658 22.59008 22.63130 22.63212 22.65203 22.67324 22.68031 22.68282 22.75469 22.76896 31.54000 41.43347 41.44742 41.54417 191.69245 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 39 S O O O N C C C C 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 0.880712 -0.529337 -0.508804 -0.211055 -0.347236 -0.466883 -0.394749 0.192851 -0.482129 0.242834 0.105562 -0.040963 -0.302148 -0.347939 -0.239863 -0.246490 -0.234393 -0.243306 -0.363497 -0.369233 0.446970 -0.798548 0.275157 0.237451 0.264121 0.218759 0.251637 0.211825 0.274046 0.277654 0.294697 0.281319 0.237121 0.238467 0.245147 0.244443 0.229278 0.230380 0.246140 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 20 21 22 S O O O N C C C C C C C C C C C C C C C C C 0.880712 -0.529337 -0.508804 -0.211055 -0.347236 0.045726 0.088131 0.192851 -0.018667 0.242834 0.105562 -0.040963 -0.028102 -0.070286 0.054835 0.034829 0.002728 -0.004838 -0.118351 -0.124790 0.446970 -0.092750 0.00000 1.83038724e+00 1.34714792e+00 -1.84205986e+00 2.94574656e+02 7.64410166e+00 2.42565435e+02 -1.76100321e+01 1.36195959e+01 1.61707244e+02 -13.7708 -4.3756 -0.3680 0.0007 0.0008 0.0019 14.7115 28.1011 37.5972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7099 28.0506 37.5469 43.7104 44.5017 69.2810 93.4049 118.5324 121.1738 142.8761 175.7473 189.6564 198.4304 224.1981 268.8963 283.5351 289.4018 304.5641 317.7019 342.1678 375.0021 382.4138 391.0929 406.9526 409.2693 443.0417 504.5007 510.3553 519.8947 541.1049 553.4417 579.7562 598.7890 621.7016 651.2701 691.6113 705.4075 753.5480 770.0346 776.2419 782.3583 800.1804 825.4547 848.2433 849.4703 866.1503 900.2591 924.7938 928.4088 960.7625 976.3994 981.9534 987.1550 991.0776 993.5647 1000.6781 1026.6663 1047.6465 1049.0296 1054.1690 1079.9443 1090.7063 1112.4743 1119.8765 1162.9116 1171.4954 1185.8778 1203.1029 1219.8598 1227.3432 1254.3014 1279.6185 1293.0172 1298.5171 1326.2930 1349.9922 1362.8048 1375.9175 1381.7856 1392.7376 1398.1230 1418.4212 1437.0001 1447.5906 1452.3979 1461.0099 1471.1258 1473.0794 1474.3033 1553.5495 1571.8631 1594.4095 1594.6923 1600.2129 2963.2130 2980.4969 2981.0389 2994.1807 3050.6523 3055.9963 3063.5959 3069.4089 3093.1915 3135.3386 3135.7739 3137.4591 3148.9533 3162.3400 3162.5888 3166.5281 3173.5672 5.9779 5.1618 4.2133 1.0587 5.0447 5.4684 3.9472 5.0591 4.7562 5.8413 3.2299 7.7799 6.7162 7.9891 4.5919 4.6277 4.9680 3.3693 4.3999 4.7411 4.0940 3.8707 4.6119 2.9110 3.8212 5.5481 3.5112 2.7153 3.7486 4.0552 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