Gaussian 09 GINC-KIMIK2076 CBGUSER 000180842 EM64L-G09RevD.01 20-Sep-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 465.69061919999984 0 1 AuxInfo=1/0/N:30,28,29,18,22,17,15,26,27,21,20,24,25,19,23,16,1,7,8,6,5,3,4,13,14,12,11,9,10,2/E:(2,3)(8,9)(18,19)(22,23)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1,28.1,29.1/rA:39ClSFFFFFFO1O1O1O1NNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s2;s2;;;;;s2;s2s3s4;s15;s15;s1s5s16;s13;s6s17s20;s18s20;s11s13s14;;s12s14s24;s7s24;s8s24;s26;s27;s28s29;s17;s18;s19;s22;s13;s14;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18804.inp" -scrdir="/scratch/" chk=000180842.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 000180842 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 35 32 19 19 19 19 19 19 16 16 16 16 14 14 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 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 1 1 1 0 0 0 0 2 2 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 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 1 2 2 2 2 3 4 5 6 7 8 11 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 20 22 24 24 24 26 27 28 28 29 29 30 19 9 10 15 16 16 16 19 21 26 27 23 25 20 23 35 23 25 36 17 18 19 21 31 22 32 33 21 22 34 25 26 27 28 29 30 37 30 38 39 1.7819 1.4447 1.4375 1.718 1.8466 1.3526 1.3486 1.3593 1.3375 1.3283 1.3284 1.2052 1.1974 1.4155 1.4352 1.0232 1.4299 1.4396 1.025 1.4014 1.3993 1.5295 1.3887 1.099 1.3942 1.099 1.122 1.4257 1.4072 1.1004 1.4956 1.4037 1.4037 1.3968 1.3968 1.3991 1.0914 1.3991 1.0914 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 15 20 20 23 23 23 25 2 2 17 2 2 2 3 3 4 15 15 21 15 15 22 1 1 1 5 5 16 13 13 21 6 6 17 18 18 20 11 11 13 25 25 26 12 12 14 7 7 24 8 8 24 26 26 30 27 27 30 28 28 29 2 2 2 2 2 2 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 10 15 16 15 16 16 23 35 35 25 36 36 17 18 18 3 4 19 4 19 19 21 31 31 22 32 32 5 16 33 16 33 33 21 22 22 17 20 20 20 34 34 13 14 14 26 27 27 14 24 24 24 28 28 24 29 29 30 37 37 30 38 38 29 39 39 121.4478 110.4378 102.7628 110.1072 106.4546 103.8295 124.3145 116.5903 119.0952 123.6143 119.291 117.0946 119.5608 120.3197 120.1067 109.0489 109.1675 115.253 102.4246 108.5184 111.6243 118.6697 120.8551 120.4724 120.9246 120.0869 118.9871 109.299 107.7969 109.5535 108.958 107.7533 113.4265 119.3787 123.2901 117.3311 117.7739 119.7393 122.4866 120.4724 119.346 120.1815 123.4442 124.5378 112.0179 121.8687 121.8728 116.1165 123.5111 125.8178 110.6711 118.2733 118.7286 122.9941 118.2723 118.7269 122.9967 118.5185 120.8766 120.6025 118.5169 120.8763 120.6045 120.8549 119.5716 119.5735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 16 16 9 9 9 10 10 10 15 15 15 23 23 35 35 20 20 35 35 25 25 36 36 23 23 36 36 2 2 18 18 2 2 17 17 2 2 2 3 3 3 4 4 4 15 15 31 31 15 15 32 32 13 13 22 22 13 13 21 21 26 26 27 27 25 25 27 27 25 25 26 26 7 7 24 24 8 8 24 24 26 26 37 37 27 27 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 17 18 17 18 17 18 3 4 19 3 4 19 3 4 19 21 22 21 22 11 14 11 14 11 13 11 13 12 24 12 24 21 31 21 31 22 32 22 32 1 5 33 1 5 33 1 5 33 6 20 6 20 20 34 20 34 6 17 6 17 18 34 18 34 12 14 12 14 7 28 7 28 8 29 8 29 30 37 30 37 30 38 30 38 29 39 29 39 28 39 28 39 161.1911 -17.5139 24.361 -154.3441 -89.2651 92.0299 74.2119 -174.6266 -48.0902 -157.1292 -45.9677 80.5687 -40.9062 70.2553 -163.2082 179.7287 -0.4028 -0.3388 179.5297 0.2438 -179.6937 -179.687 0.3754 0.8628 -179.2004 -179.0538 0.883 0.4209 -179.6403 -179.6608 0.278 -179.7312 -0.3347 -1.0233 178.3732 179.6965 0.1339 0.9985 -178.5641 -176.7221 -58.2139 61.7999 60.6921 179.2003 -60.786 -51.4475 67.0607 -172.9255 -179.7966 0.3541 0.8045 -179.0448 -0.2711 179.8242 179.2962 -0.6085 0.3787 -179.7748 -179.4976 0.3489 179.7393 -0.3568 -0.3897 179.5142 -87.8568 92.2061 87.6419 -92.2952 -4.8754 175.8601 179.3814 0.1169 4.886 -175.8602 -179.371 -0.1171 -179.5884 0.9592 -0.3271 -179.7795 179.5782 -0.9718 0.3275 179.7775 0.5375 -179.5129 179.9915 -0.059 -0.5377 179.5127 -179.9892 0.0612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 234 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= 21321 NPrTT= 110401 LenC2= 14149 LenP2D= 43020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 3.75D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00216 0.00331 0.00483 0.00750 0.00985 0.01118 0.01245 0.01394 0.01465 0.01678 0.01787 0.01861 0.01908 0.02032 0.02051 0.02089 0.02098 0.02104 0.02113 0.02120 0.02124 0.02137 0.02161 0.02174 0.02317 0.02478 0.02966 0.04904 0.05498 0.06030 0.06399 0.06746 0.07800 0.08282 0.09139 0.10204 0.11607 0.12006 0.15252 0.15805 0.15942 0.15961 0.15992 0.16004 0.16028 0.16078 0.16361 0.17189 0.18124 0.19615 0.21534 0.22022 0.22234 0.22445 0.23156 0.23285 0.23532 0.23968 0.24086 0.24209 0.24332 0.24664 0.24960 0.25045 0.25081 0.25435 0.25732 0.25984 0.27023 0.27989 0.28583 0.29333 0.31949 0.33255 0.33448 0.33791 0.33812 0.34407 0.34649 0.34657 0.36404 0.38603 0.39527 0.40054 0.40961 0.41504 0.42230 0.42589 0.43099 0.43936 0.44019 0.44431 0.45173 0.45539 0.45753 0.45936 0.46280 0.47152 0.48050 0.50691 0.53026 0.53902 0.54651 0.55784 0.58829 0.61710 0.65839 0.98160 1.00827 1.05231 RFO step: Lambda=-4.95205017D-07. 1 2 3 0.00258169 0.00000442 0.00000000 0.00000204 0.00000144 0.00000144 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 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 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 3.52481 3.08815 3.07096 3.54342 3.96867 2.66253 2.63308 2.68865 2.67357 2.63208 2.69123 2.36406 2.36291 2.65835 2.66973 1.93597 2.69049 2.67898 1.93576 2.65944 2.65291 2.88353 2.63245 2.06740 2.66489 2.06752 2.07912 2.68995 2.68798 2.06130 2.86965 2.68942 2.67743 2.65582 2.64524 2.66585 2.06518 2.66951 2.06477 2.06664 2.16593 1.90154 1.78658 1.88849 1.88442 1.80199 2.20351 2.00630 2.07212 2.18112 2.06765 2.03399 2.04328 2.07990 2.15895 1.83200 1.87013 1.89852 1.90601 1.94156 2.00613 2.01988 2.13646 2.12651 2.07441 2.10290 2.10552 1.91003 1.93864 1.88032 1.88533 1.91151 1.93796 2.03923 2.18729 2.05664 2.08587 2.03525 2.16205 2.09427 2.11203 2.07685 2.17017 2.18243 1.93029 2.09972 2.19001 1.99169 2.15623 2.13149 1.99546 2.08360 2.04396 2.15535 2.06548 2.03480 2.18290 2.07802 2.07885 2.12630 2.05777 2.09261 2.13281 2.10033 2.09271 2.09013 2.76379 -0.33016 0.36456 -2.72938 -1.62983 1.55941 1.39126 -2.86680 -0.68820 -2.58092 -0.55579 1.62281 -0.58358 1.44154 -2.66304 3.13396 -0.01636 -0.06264 3.07023 0.09578 -3.02096 -2.98894 0.17750 0.36771 -2.79895 -2.80632 0.31021 0.15359 -2.99241 -2.95613 0.18106 -3.10595 0.00802 -0.01437 3.09960 3.09893 -0.01411 0.00833 -3.10470 3.06387 -1.12445 0.97182 1.05433 -3.13400 -1.03773 -1.12305 0.97181 3.06808 3.14057 0.00446 0.02642 -3.10968 0.00809 -3.12564 3.12108 -0.01265 0.00811 -3.13882 -3.12543 0.01082 3.13337 -0.01593 -0.01703 3.11686 -0.50895 2.63697 2.56485 -0.57241 -0.10701 3.06064 3.09506 -0.02047 0.08886 -3.05084 -3.11685 0.02663 -3.11376 0.02239 0.00232 3.13847 3.12963 -0.01288 -0.01382 3.12686 0.01222 -3.13528 -3.12378 0.01191 -0.00688 3.14062 3.13565 -0.00004 0.00001 -0.00004 -0.00020 0.00007 0.00011 -0.00004 -0.00007 0.00000 -0.00004 -0.00003 -0.00004 -0.00008 0.00012 0.00004 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00006 0.00002 0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00005 0.00004 0.00003 -0.00007 -0.00009 -0.00002 0.00011 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00006 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00006 -0.00007 0.00006 0.00001 -0.00007 -0.00009 -0.00002 0.00011 0.00006 -0.00008 0.00002 0.00005 -0.00008 0.00003 0.00005 -0.00006 0.00001 0.00002 -0.00004 0.00003 -0.00005 0.00001 0.00004 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00005 0.00001 -0.00003 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00008 -0.00004 0.00057 -0.00006 -0.00001 0.00003 0.00005 0.00006 -0.00014 0.00002 -0.00001 -0.00001 0.00008 -0.00001 0.00008 -0.00001 0.00005 0.00000 0.00000 -0.00014 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00012 0.00008 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00011 -0.00014 0.00005 0.00007 0.00016 -0.00007 -0.00005 0.00011 0.00004 0.00009 -0.00006 0.00006 -0.00009 0.00002 -0.00008 0.00007 -0.00025 0.00004 0.00007 0.00014 -0.00003 -0.00003 0.00006 0.00000 -0.00003 0.00003 -0.00003 0.00012 0.00000 0.00004 -0.00002 -0.00011 0.00005 -0.00005 0.00000 -0.00002 -0.00001 0.00003 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0.00007 -0.00009 0.00001 -0.00006 -0.00020 0.00033 0.00034 -0.00005 -0.00012 0.00000 -0.00004 -0.00011 0.00016 -0.00011 0.00012 0.00003 0.00005 0.00005 -0.00015 -0.00012 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00009 0.00003 0.00003 0.00000 -0.00003 0.00005 0.00018 0.00004 -0.00004 -0.00009 0.00005 0.00005 0.00001 -0.00004 -0.00007 -0.00007 -0.00015 0.00007 0.00050 -0.00033 0.00015 0.00015 -0.00029 -0.00043 -0.00012 0.00057 0.00004 -0.00007 0.00004 -0.00023 0.00028 -0.00013 0.00001 -0.00006 0.00011 0.00001 0.00007 -0.00007 -0.00005 -0.00004 0.00008 -0.00001 -0.00008 -0.00001 0.00009 0.00004 -0.00003 -0.00007 0.00011 -0.00004 0.00003 -0.00003 0.00000 0.00005 0.00005 -0.00009 0.00010 0.00017 -0.00026 0.00014 0.00030 -0.00040 -0.00053 0.00001 0.00052 0.00032 -0.00043 0.00011 0.00019 -0.00047 0.00028 0.00025 -0.00044 0.00019 0.00006 -0.00031 0.00025 -0.00030 0.00007 0.00022 -0.00004 -0.00015 0.00007 -0.00004 -0.00038 -0.00048 -0.00227 -0.00224 -0.00201 -0.00215 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0.00004 0.00002 0.00000 -0.00004 -0.00007 -0.00019 -0.00029 0.00011 0.00058 -0.00016 0.00009 0.00011 -0.00019 -0.00040 -0.00003 0.00050 0.00010 -0.00017 0.00006 -0.00031 0.00035 -0.00038 0.00004 0.00000 0.00025 -0.00003 0.00004 -0.00002 -0.00005 -0.00007 0.00011 -0.00004 0.00004 -0.00001 0.00012 0.00003 -0.00014 -0.00003 0.00006 -0.00004 0.00001 -0.00004 0.00003 0.00004 0.00004 -0.00008 -0.00006 0.00033 -0.00026 0.00013 0.00042 -0.00050 -0.00044 -0.00004 0.00048 0.00040 -0.00056 0.00017 0.00024 -0.00057 0.00033 0.00026 -0.00044 0.00018 0.00010 -0.00034 0.00024 -0.00035 0.00013 0.00023 -0.00045 -0.00025 -0.00029 -0.00009 -0.00091 -0.00071 -0.00228 -0.00222 -0.00193 -0.00221 -0.00215 -0.00186 -0.00193 -0.00187 -0.00157 0.00044 0.00001 0.00051 0.00008 -0.00172 -0.00216 -0.00181 -0.00224 -0.00264 -0.00221 -0.00028 0.00015 0.00276 0.00228 0.00045 -0.00004 0.00065 0.00031 0.00043 0.00009 -0.00064 -0.00029 -0.00043 -0.00008 -0.00032 -0.00026 -0.00024 0.00028 0.00033 0.00036 0.00002 0.00007 0.00010 -0.00063 -0.00010 -0.00030 0.00023 0.00009 0.00005 -0.00027 -0.00030 -0.00008 -0.00060 0.00031 -0.00021 0.00064 0.00068 0.00021 0.00025 0.00272 0.00320 0.00356 0.00403 0.00117 0.00118 0.00039 0.00040 -0.00193 -0.00095 -0.00111 -0.00014 -0.00040 0.00000 -0.00039 0.00001 0.00084 0.00090 -0.00012 -0.00006 0.00011 0.00021 -0.00030 -0.00020 0.00013 0.00003 0.00007 -0.00003 3.52489 3.08810 3.07068 3.54370 3.96958 2.66242 2.63296 2.68869 2.67358 2.63202 2.69125 2.36397 2.36303 2.65836 2.66986 1.93602 2.69042 2.67886 1.93582 2.65941 2.65291 2.88338 2.63247 2.06740 2.66490 2.06751 2.07903 2.68996 2.68803 2.06129 2.86975 2.68955 2.67757 2.65587 2.64522 2.66575 2.06522 2.66953 2.06478 2.06660 2.16585 1.90135 1.78629 1.88860 1.88500 1.80183 2.20359 2.00640 2.07193 2.18072 2.06762 2.03449 2.04338 2.07973 2.15901 1.83169 1.87047 1.89814 1.90605 1.94156 2.00638 2.01985 2.13650 2.12649 2.07436 2.10283 2.10563 1.90999 1.93868 1.88031 1.88546 1.91154 1.93782 2.03920 2.18735 2.05660 2.08587 2.03522 2.16208 2.09431 2.11207 2.07677 2.17011 2.18276 1.93003 2.09984 2.19043 1.99119 2.15579 2.13145 1.99593 2.08400 2.04339 2.15552 2.06573 2.03422 2.18323 2.07828 2.07841 2.12648 2.05787 2.09227 2.13305 2.09998 2.09283 2.09036 2.76334 -0.33041 0.36427 -2.72947 -1.63074 1.55870 1.38897 -2.86903 -0.69013 -2.58313 -0.55794 1.62095 -0.58551 1.43967 -2.66462 3.13440 -0.01635 -0.06213 3.07031 0.09406 -3.02311 -2.99074 0.17526 0.36506 -2.80116 -2.80660 0.31036 0.15635 -2.99013 -2.95569 0.18102 -3.10530 0.00833 -0.01394 3.09969 3.09828 -0.01440 0.00791 -3.10477 3.06356 -1.12472 0.97158 1.05461 -3.13366 -1.03737 -1.12303 0.97188 3.06818 3.13993 0.00436 0.02612 -3.10945 0.00818 -3.12559 3.12081 -0.01296 0.00803 -3.13942 -3.12512 0.01062 3.13401 -0.01525 -0.01682 3.11710 -0.50623 2.64017 2.56840 -0.56838 -0.10584 3.06182 3.09545 -0.02007 0.08694 -3.05179 -3.11797 0.02649 -3.11416 0.02240 0.00193 3.13848 3.13047 -0.01198 -0.01394 3.12680 0.01233 -3.13507 -3.12408 0.01170 -0.00675 3.14065 3.13573 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000034 0.008723 0.002579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.048413e-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 R39 R40 1 2 2 2 2 3 4 5 6 7 8 11 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 20 22 24 24 24 26 27 28 28 29 29 30 19 9 10 15 16 16 16 19 21 26 27 23 25 20 23 35 23 25 36 17 18 19 21 31 22 32 33 21 22 34 25 26 27 28 29 30 37 30 38 39 1.8652 1.6342 1.6251 1.8751 2.1001 1.409 1.3934 1.4228 1.4148 1.3928 1.4241 1.251 1.2504 1.4067 1.4128 1.0245 1.4237 1.4177 1.0244 1.4073 1.4039 1.5259 1.393 1.094 1.4102 1.0941 1.1002 1.4235 1.4224 1.0908 1.5186 1.4232 1.4168 1.4054 1.3998 1.4107 1.0928 1.4126 1.0926 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 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 9 9 9 10 10 15 20 20 23 23 23 25 2 2 17 2 2 2 3 3 4 15 15 21 15 15 22 1 1 1 5 5 16 13 13 21 6 6 17 18 18 20 11 11 13 25 25 26 12 12 14 7 7 24 8 8 24 26 26 30 27 27 30 28 28 29 2 2 2 2 2 2 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 10 15 16 15 16 16 23 35 35 25 36 36 17 18 18 3 4 19 4 19 19 21 31 31 22 32 32 5 16 33 16 33 33 21 22 22 17 20 20 20 34 34 13 14 14 26 27 27 14 24 24 24 28 28 24 29 29 30 37 37 30 38 38 29 39 39 124.0984 108.95 102.3635 108.2025 107.9692 103.2465 126.2516 114.9525 118.7237 124.9691 118.4678 116.5389 117.0713 119.1693 123.6986 104.9658 107.1503 108.7772 109.2063 111.243 114.9428 115.7304 122.4101 121.8399 118.8551 120.4872 120.6373 109.4368 111.0759 107.7344 108.0216 109.5217 111.0368 116.8391 125.3224 117.8367 119.5113 116.6114 123.8766 119.993 121.0106 118.9949 124.3416 125.0441 110.5976 120.3049 125.4782 114.1155 123.5428 122.1254 114.3313 119.3817 117.11 123.4924 118.3434 116.5853 125.0712 119.0616 119.1095 121.8282 117.9015 119.8978 122.2008 120.3402 119.9033 119.7557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 9 10 10 16 16 9 9 9 10 10 10 15 15 15 23 23 35 35 20 20 35 35 25 25 36 36 23 23 36 36 2 2 18 18 2 2 17 17 2 2 2 3 3 3 4 4 4 15 15 31 31 15 15 32 32 13 13 22 22 13 13 21 21 26 26 27 27 25 25 27 27 25 25 26 26 7 7 24 24 8 8 24 24 26 26 37 37 27 27 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 17 18 17 18 17 18 3 4 19 3 4 19 3 4 19 21 22 21 22 11 14 11 14 11 13 11 13 12 24 12 24 21 31 21 31 22 32 22 32 1 5 33 1 5 33 1 5 33 6 20 6 20 20 34 20 34 6 17 6 17 18 34 18 34 12 14 12 14 7 28 7 28 8 29 8 29 30 37 30 37 30 38 30 38 29 39 29 39 28 39 28 158.3533 -18.9166 20.8878 -156.3822 -93.3826 89.3475 79.7131 -164.2558 -39.4311 -147.8756 -31.8445 92.9801 -33.4369 82.5942 -152.5811 179.5627 -0.9371 -3.5888 175.9113 5.488 -173.0882 -171.2535 10.1702 21.068 -160.3679 -160.7904 17.7737 8.7999 -171.4523 -169.374 10.3738 -177.9578 0.4595 -0.8232 177.5941 177.5554 -0.8082 0.4775 -177.8861 175.5471 -64.4263 55.6811 60.4085 -179.5649 -59.4575 -64.3458 55.6808 175.7882 179.9412 0.2556 1.514 -178.1716 0.4634 -179.0859 178.8244 -0.7249 0.4649 -179.8412 -179.0739 0.62 179.5288 -0.9129 -0.9756 178.5828 -29.1606 151.0875 146.955 -32.7968 -6.1313 175.3619 177.3338 -1.173 5.0915 -174.8003 -178.5825 1.5258 -178.4054 1.283 0.1328 179.8213 179.3147 -0.7377 -0.7918 179.1557 0.7004 -179.6382 -178.9792 0.6822 -0.3939 179.9442 179.6598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 465.69061919999984 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8.242073 10.564367 9.121854 11.619445 10.287069 11.488948 0.000000 6.010708 2.955650 3.321379 4.898258 5.565165 5.300272 9.894451 8.852725 2.684021 4.423717 4.716973 7.567593 4.685075 6.579467 2.174018 3.862944 3.460101 1.094083 4.677007 3.449452 3.885980 2.181327 5.169906 8.976792 7.596896 10.021654 9.542681 11.343624 10.909659 11.743681 4.365078 0.000000 2.437182 3.073976 2.705523 3.395693 2.069046 7.925791 13.837183 12.418499 2.640983 4.148152 8.799117 11.697101 8.356618 10.428910 4.461095 2.178103 5.577786 4.775992 1.100222 6.997426 6.720120 6.117062 9.102625 12.842699 11.583602 13.909698 13.246045 15.160191 14.535523 15.449275 5.757513 4.265948 0.000000 8.048891 5.019616 5.022394 6.548380 7.869836 4.583113 7.375789 6.688444 5.130490 6.199997 2.187487 5.056174 2.771327 4.194887 3.421302 5.844240 3.956555 2.182540 6.931336 2.171930 3.426147 1.090793 2.779925 6.513221 5.102426 7.513385 7.200973 8.854056 8.582716 9.324836 5.049997 2.529755 6.661111 0.000000 9.871346 6.508991 6.806571 7.344898 9.453914 2.208686 6.616033 3.557169 7.407808 6.932877 3.244226 4.593172 1.024474 2.452555 4.674547 7.344692 3.898625 4.512166 8.794901 2.060197 2.505880 3.382730 2.106318 4.655973 3.813384 6.033946 4.606121 7.070995 5.866089 6.993512 4.578233 5.499307 8.951855 3.770672 0.000000 11.455236 8.487964 8.373154 9.166074 11.361042 4.278679 4.635990 1.974833 9.257473 9.055973 3.243549 3.223209 2.468841 1.024359 6.620049 9.131655 5.995794 6.181027 10.558348 3.852772 4.617295 4.854064 2.113464 2.552414 2.087283 3.914351 2.588119 4.907926 3.907968 4.898752 6.711547 7.023553 10.662632 4.798544 2.189991 0.000000 16.662885 14.148718 13.662737 14.794974 16.960648 10.171001 2.587621 5.296479 14.662990 14.886180 7.471008 4.989910 8.174714 5.856113 12.285372 14.655126 11.851862 11.540885 15.985404 9.525068 10.494785 10.139992 7.126881 3.463848 4.710550 2.159586 3.872717 1.092844 3.450440 2.193285 12.619231 12.127721 15.957320 9.621202 8.082996 5.916266 0.000000 15.444043 12.588159 12.474159 12.955751 15.375515 7.672374 5.291124 2.602352 13.509111 12.893768 7.395530 5.797738 6.742364 5.039287 10.766303 13.170704 9.887218 10.504456 14.656779 8.092686 8.522970 9.214360 6.414524 3.471007 4.771091 3.899136 2.162872 3.452377 1.092630 2.198730 10.346217 11.391072 14.881107 9.168098 6.119300 4.385606 4.376067 0.000000 17.034737 14.395375 14.049666 14.819854 17.189154 9.797202 4.558280 4.573127 15.154891 14.891347 8.380502 6.192294 8.374693 6.261331 12.532349 14.905483 11.831071 12.048599 16.338914 9.767903 10.447228 10.680585 7.677446 3.969977 5.484979 3.420410 3.405179 2.173563 2.173715 1.093621 12.420741 12.809636 16.466193 10.404142 7.976515 5.916376 2.532357 2.537780 0.000000 0.3657209 0.0365294 0.0359132 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= 292 292 292 292 292 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 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= 21321 NPrTT= 110401 LenC2= 13941 LenP2D= 42300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 4.62D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 288 289 290 290 290 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2479.63866836876 -2478.42351168369 1.215156685071 -2480.05636150442 -1.632849820735 -2480.23273295858 -0.176371454154 -2480.39358186196 -0.160848903387 -2480.43934089924 -0.045759037273 -2480.44799908347 -0.008658184228 -2480.44963506766 -0.001635984197 -2480.44974272578 -0.000107658120 -2480.44975477556 -0.000012049779 -2480.44975739150 -0.000002615935 -2480.44969977052 0.000057620980 -2480.44970359681 -0.000003826296 -2480.44970101609 0.000002580725 -2480.44970440845 -0.000003392362 -2480.44970450804 -0.000000099587 -2480.44970451221 -0.000000004169 -2480.44970451244 -0.000000000230 -2480.44970451248 -0.000000000044 -2480.44970451248 0.000000000005 -2480.44970451 20 2.474250551186e+03 -1.227623074489e+04 4.110904114463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357304 IEndB= 357304 NGot= 402653184 MDV= 402424411 LenX= 402424411 LenY= 402312414 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45645143e+00 -1.92675435e+00 -1.13879620e-01 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 17 16 9 9 9 9 9 9 8 8 8 8 7 7 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 0.012682446 -0.013937656 0.030761016 -0.062844935 -0.046406784 0.077141504 -0.035915324 0.032177668 0.044650137 0.002391338 -0.059580837 -0.021308969 0.030149411 -0.011269538 -0.041705696 -0.029579633 -0.044333693 -0.019147189 0.034479550 -0.008329043 0.049394832 0.019791734 0.038239694 -0.042933611 0.043542195 0.189521148 0.026103938 0.068636197 -0.105941576 -0.158860288 0.013949033 0.057230426 0.027952416 -0.001405151 0.067279260 0.034021091 -0.002429060 0.000378534 0.000663876 0.003358433 0.000238998 -0.000484600 -0.061254851 -0.008037926 0.006971644 0.033420482 -0.001184432 0.025032707 0.007948710 -0.006545727 -0.003966056 0.008264387 0.012552199 0.006539471 -0.017854420 0.037864364 0.010211188 -0.010090569 -0.006775108 -0.001705318 0.019333247 0.040222176 0.017946904 -0.003792640 0.014751515 0.006959942 -0.011728470 -0.058664906 -0.029016055 -0.010170426 -0.004414644 -0.000570353 0.015905991 -0.063405859 -0.034469483 -0.026138188 0.005154006 -0.036089323 -0.015441868 -0.028636008 0.030946333 -0.004861912 -0.005255627 0.004870163 -0.006520422 0.000135555 -0.005756501 -0.009310106 -0.005135399 -0.001156530 -0.002746791 0.000967917 0.000732289 0.000000576 -0.002638147 -0.001315788 -0.008082243 -0.012167452 0.000619239 0.003298634 -0.006749140 -0.003951536 0.001417687 -0.000184631 -0.000371683 -0.001445874 0.001537464 0.001077659 0.001980954 -0.000237140 0.002197907 0.001332492 0.001832957 -0.001910303 -0.000270613 -0.000252608 -0.000074973 0.189521148 0.035795472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2480.56681262619 -2480.57018745605 -0.003374829854 -2480.57015458261 0.000032873437 -2480.57019698882 -0.000042406213 -2480.57020555788 -0.000008569059 -2480.57021122392 -0.000005666036 -2480.57023251089 -0.000021286973 -2480.57023936143 -0.000006850542 -2480.57023750909 0.000001852343 -2480.57023948172 -0.000001972629 -2480.57023952600 -0.000000044289 -2480.57023953201 -0.000000006003 -2480.57023953249 -0.000000000479 -2480.57023953257 -0.000000000083 -2480.57023953254 0.000000000027 -2480.57023953 15 2.471172375522e+03 -1.208812758751e+04 4.019273728148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357304 IEndB= 357304 NGot= 402653184 MDV= 402424411 LenX= 402424411 LenY= 402312414 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S 0.74387 1.22397 0.97482 1.01109 1.09773 0.91397 1.79913 1.79415 1.79327 0.22768 0.22795 0.22808 0.87611 0.81452 0.80204 0.89910 0.76208 0.77386 0.74106 1.22734 0.97826 1.00483 1.13366 0.63525 1.79756 1.79707 1.79652 0.20943 0.20914 0.20859 0.70422 0.70008 0.70013 0.51899 0.42052 0.34188 1.13105 0.86122 1.03193 0.91622 1.27895 1.40019 1.22288 0.41163 0.49282 0.38907 1.13105 0.86122 1.03408 0.91199 1.41554 1.16399 1.32333 0.48403 0.34524 0.43852 1.13105 0.86127 1.03042 0.92350 1.28365 1.41973 1.19499 0.43326 0.47862 0.38043 1.13099 0.86132 1.02542 0.92175 1.33002 1.30350 1.28111 0.45850 0.45402 0.43794 1.13100 0.86128 1.03026 0.91523 1.42804 1.28329 1.20147 0.48852 0.42633 0.38773 1.13098 0.86133 1.02404 0.92250 1.23692 1.40405 1.27527 0.42069 0.50342 0.44048 1.13288 0.85888 0.98107 1.01827 1.21291 0.93287 1.10832 0.48957 0.34087 0.45267 1.13290 0.85884 0.98571 1.01634 1.23049 1.17540 0.84171 0.48301 0.47520 0.28873 1.13254 0.85914 0.97919 0.85553 1.28501 1.03442 1.05804 0.40826 0.29274 0.29527 1.13257 0.85907 0.98435 0.85916 1.32300 1.03414 1.00389 0.41667 0.21522 0.32014 1.15909 0.83117 0.81936 0.74766 0.96352 1.11768 1.05137 0.15572 0.38003 0.26334 1.15917 0.83108 0.82541 0.74407 0.95677 1.03582 1.12668 0.14305 0.25171 0.41796 1.17441 0.81391 0.74587 0.58107 0.77334 0.89417 0.91560 -0.05675 0.14613 0.07871 1.17488 0.81374 0.79298 0.46361 0.83491 0.74623 0.73079 0.03527 0.10611 0.07226 1.17431 0.81406 0.75061 0.55707 0.90627 0.84033 0.89576 0.03220 0.17533 0.19436 1.17438 0.81401 0.75385 0.56582 0.92088 0.83078 0.86290 0.00754 0.17881 0.12556 1.17462 0.81399 0.76064 0.69828 0.77347 0.95343 0.74107 0.05264 0.17352 0.08411 1.17435 0.81407 0.76581 0.31404 0.82578 0.86661 0.89533 -0.07978 0.08393 0.02289 1.17445 0.81387 0.77210 0.34624 0.89627 0.81021 0.80017 -0.00167 0.13450 0.07942 1.17435 0.81405 0.75398 0.55612 0.91633 0.82976 0.87766 0.00315 0.17222 0.17628 1.17447 0.81435 0.79255 0.13022 0.84174 0.82190 0.82833 0.10596 0.09479 0.09123 1.17425 0.81394 0.74375 0.49954 0.89933 0.86190 0.87767 0.05475 0.11894 0.04987 1.17451 0.81405 0.78897 0.23852 0.85969 0.85707 0.77200 0.07265 0.05382 0.14672 1.17452 0.81382 0.78044 0.34388 0.94328 0.78203 0.75589 -0.02439 0.09771 0.07175 1.17453 0.81380 0.77928 0.35150 0.79053 0.89695 0.79291 -0.00290 0.05158 0.06047 1.17433 0.81414 0.75139 0.55092 0.90299 0.84050 0.89314 0.14238 0.15008 0.15869 1.17432 0.81414 0.74993 0.54861 0.88024 0.85933 0.90015 0.06663 0.19831 0.18056 1.17443 0.81415 0.76044 0.51469 0.91712 0.83053 0.84991 0.11451 0.14000 0.02903 0.49854 0.18229 0.50551 0.20754 0.49904 0.18285 0.50091 0.17273 0.48718 0.17611 0.48607 0.17254 0.50711 0.22066 0.50702 0.22225 0.51236 0.23547 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 Cl S F F F F F F O O O O N N 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 0.036572 0.875476 -0.135959 -0.108977 -0.136927 -0.204581 -0.153140 -0.219686 -0.528308 -0.488320 -0.200130 -0.148208 -0.488929 -0.491722 -0.066456 0.229225 -0.340301 -0.234524 -0.225773 0.316976 0.174450 -0.273897 0.304464 -0.093943 0.221985 0.261064 0.291333 -0.378553 -0.372226 -0.144821 0.319172 0.286947 0.318110 0.326360 0.336707 0.341392 0.272239 0.270731 0.252176 0.00000 -3.43194930e+00 -2.30449864e+00 -9.62750865e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7231 -5.8575 -0.2447 10.5101 -172.3088 -194.0129 -193.2603 26.8170 27.1884 -1.5793 14.2185 -7.4856 -6.7329 26.8170 27.1884 -1.5793 -1067.1705 -22.0503 6.4552 -132.6304 -199.7782 100.8285 -116.9767 -5.9510 -13.2038 38.4113 -28509.3365 -1539.2368 -1877.9776 1158.5048 1087.3770 -162.3895 -47.4428 467.5670 -54.8959 -5495.3285 -5639.7206 -549.4581 55.3427 238.1500 -15.9741 0 -2480.5702395 8.638E-9 5.894E-5 10.5711337,-5.5653511,-5.0057826,19.93781,20.2138785,-1.1741438 C01 [X(C16H9Cl1F6N2O4S1)] -3.4319493 -2.3044986 -0.0962751 @ -0.000001894 -0.000009513 0.000000381 0.000134646 0.000071395 -0.000273003 0.000033024 0.000017225 -0.000022880 0.000001353 0.000043347 0.000051053 0.000003331 0.000001197 -0.000009128 0.000011929 0.000032213 0.000018951 -0.000057650 -0.000008544 -0.000012467 -0.000068181 -0.000006233 -0.000005931 -0.000022269 -0.000035528 -0.000018476 -0.000051186 0.000069172 0.000175637 -0.000008792 -0.000025522 -0.000088643 0.000016671 0.000125989 0.000031189 0.000027781 0.000001659 -0.000024507 -0.000090912 -0.000000805 -0.000103753 -0.000096255 0.000013323 -0.000015887 -0.000035989 -0.000180301 0.000049523 0.000016782 -0.000008820 0.000039253 0.000007875 -0.000024885 0.000027084 0.000013291 0.000067291 -0.000009302 0.000011983 -0.000008445 0.000022667 -0.000007117 -0.000054152 -0.000046669 0.000017287 0.000025888 -0.000014231 0.000009484 0.000043864 0.000187716 -0.000011846 0.000140471 0.000071807 0.000045099 -0.000206767 0.000009338 0.000057373 0.000028174 -0.000022030 0.000040997 -0.000039036 0.000002805 0.000022577 -0.000081122 -0.000040420 -0.000000092 -0.000002877 0.000007932 -0.000077221 0.000005180 0.000023160 -0.000004973 -0.000005255 -0.000004986 0.000015889 -0.000001702 -0.000015247 -0.000002441 -0.000028529 -0.000026561 -0.000010349 -0.000000676 -0.000012044 -0.000054289 -0.000005480 0.000013368 0.000066549 -0.000000033 -0.000021223 0.000009914 0.000035568 0.000032326 0.000032038 0.000000213 0.000000805 0.000005584 0.000012056 0.000022391 465.69061919999984 AuxInfo=1/0/N:30,28,29,18,22,17,15,26,27,21,20,24,25,19,23,16,1,7,8,6,5,3,4,13,14,12,11,9,10,2/E:(2,3)(8,9)(18,19)(22,23)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1,28.1,29.1/rA:39ClSFFFFFFO1O1O1O1NNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s2;s2;;;;;s2;s2s3s4;s15;s15;s1s5s16;s13;s6s17s20;s18s20;s11s13s14;;s12s14s24;s7s24;s8s24;s26;s27;s28s29;s17;s18;s19;s22;s13;s14;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000180842 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H9ClF6N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 465.69061919999984 0 1 AuxInfo=1/0/N:30,28,29,18,22,17,15,26,27,21,20,24,25,19,23,16,1,7,8,6,5,3,4,13,14,12,11,9,10,2/E:(2,3)(8,9)(18,19)(22,23)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1,28.1,29.1/rA:39ClSFFFFFFO1O1O1O1NNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s2;s2;;;;;s2;s2s3s4;s15;s15;s1s5s16;s13;s6s17s20;s18s20;s11s13s14;;s12s14s24;s7s24;s8s24;s26;s27;s28s29;s17;s18;s19;s22;s13;s14;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20862.inp" -scrdir="/scratch/" chk=000180842-Freq.chk nprocshared=4 mem=3GB #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 000180842 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 35 32 19 19 19 19 19 19 16 16 16 16 14 14 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 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 1 1 1 0 0 0 0 2 2 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 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| 0.000232 0.000064 0.102102 0.027450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.443234e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3117.1113167317 334 780 334 119 119 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 0 465.69061919999984 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5.840338 1.403862 3.856098 2.478643 0.000000 1.865248 2.966806 2.423104 2.462329 1.422774 7.573611 13.980084 12.241173 3.118240 3.778007 9.004730 11.886982 8.301066 10.429754 4.384740 1.525897 5.287898 4.958873 0.000000 8.124668 4.673207 5.023424 5.844805 7.674786 2.414970 7.669519 5.531250 5.424268 5.390618 2.953900 5.388251 1.406737 3.688174 2.798775 5.579777 2.485435 2.453040 6.949625 0.000000 7.720200 4.094043 4.785545 5.039668 7.017796 1.414792 8.833833 6.014155 5.199614 4.449523 4.357792 6.613472 2.411077 4.710889 2.371346 5.040788 1.393035 2.792389 6.488210 1.423461 0.000000 7.465256 4.151752 4.386810 5.654005 7.106578 3.710767 8.039876 6.672140 4.528054 5.223922 2.894742 5.700078 2.513164 4.449292 2.422872 5.062186 2.865970 1.410201 6.261805 1.422416 2.437302 0.000000 10.177053 7.073498 7.047279 8.173984 10.031852 4.092068 5.166236 3.980481 7.576105 7.884886 1.251009 2.932111 1.412760 1.423748 5.219381 7.854423 4.986687 4.469976 9.166577 2.514996 3.758640 3.064686 0.000000 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7.344899 9.453914 2.208686 6.616032 3.557168 7.407808 6.932878 3.244226 4.593171 1.024474 2.452555 4.674547 7.344693 3.898625 4.512166 8.794902 2.060197 2.505881 3.382730 2.106318 4.655972 3.813383 6.033945 4.606121 7.070995 5.866088 6.993511 4.578234 5.499307 8.951855 3.770672 0.000000 11.455236 8.487963 8.373154 9.166074 11.361041 4.278679 4.635990 1.974833 9.257473 9.055973 3.243550 3.223209 2.468840 1.024359 6.620049 9.131654 5.995794 6.181027 10.558348 3.852772 4.617294 4.854064 2.113464 2.552414 2.087283 3.914351 2.588119 4.907926 3.907967 4.898752 6.711548 7.023552 10.662632 4.798544 2.189991 0.000000 16.662885 14.148718 13.662737 14.794975 16.960647 10.171000 2.587621 5.296479 14.662990 14.886180 7.471008 4.989910 8.174714 5.856113 12.285372 14.655126 11.851861 11.540885 15.985404 9.525068 10.494785 10.139992 7.126881 3.463848 4.710550 2.159586 3.872716 1.092844 3.450440 2.193285 12.619231 12.127720 15.957320 9.621202 8.082995 5.916266 0.000000 15.444043 12.588159 12.474159 12.955752 15.375515 7.672374 5.291125 2.602353 13.509112 12.893768 7.395530 5.797738 6.742364 5.039287 10.766303 13.170704 9.887218 10.504456 14.656779 8.092687 8.522970 9.214360 6.414524 3.471007 4.771091 3.899136 2.162873 3.452377 1.092631 2.198730 10.346218 11.391072 14.881107 9.168098 6.119300 4.385607 4.376067 0.000000 17.034737 14.395375 14.049666 14.819855 17.189153 9.797202 4.558280 4.573127 15.154891 14.891347 8.380502 6.192294 8.374693 6.261330 12.532349 14.905483 11.831070 12.048599 16.338914 9.767903 10.447228 10.680585 7.677446 3.969977 5.484979 3.420410 3.405179 2.173563 2.173715 1.093621 12.420742 12.809636 16.466193 10.404142 7.976514 5.916376 2.532357 2.537780 0.000000 C16H9ClF6N2O4S 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 0 465.69061919999984 AuxInfo=1/0/N:30,28,29,18,22,17,15,26,27,21,20,24,25,19,23,16,1,7,8,6,5,3,4,13,14,12,11,9,10,2/E:(2,3)(8,9)(18,19)(22,23)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,26.1,27.1,28.1,29.1/rA:39ClSFFFFFFO1O1O1O1NNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s2;s2;;;;;s2;s2s3s4;s15;s15;s1s5s16;s13;s6s17s20;s18s20;s11s13s14;;s12s14s24;s7s24;s8s24;s26;s27;s28s29;s17;s18;s19;s22;s13;s14;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3657209 0.0365294 0.0359132 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= 21321 NPrTT= 110401 LenC2= 13941 LenP2D= 42300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 4.62D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 288 289 290 290 290 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2479.68109630750 -2476.63027019784 3.050826109665 -2478.68086240389 -2.050592206051 -2480.43592402578 -1.755061621890 -2480.41065054047 0.025273485308 -2480.34960793823 0.061042602241 -2480.56479087651 -0.215182938281 -2480.56890484422 -0.004113967713 -2480.56966828462 -0.000763440401 -2480.56997679388 -0.000308509261 -2480.57002800086 -0.000051206980 -2480.57022590651 -0.000197905649 -2480.57022442396 0.000001482553 -2480.57022055201 0.000003871954 -2480.57023148709 -0.000010935089 -2480.57023429376 -0.000002806663 -2480.57023436991 -0.000000076152 -2480.57023437294 -0.000000003027 -2480.57023437333 -0.000000000398 -2480.57023437331 0.000000000022 -2480.57023437333 -0.000000000021 -2480.57023437 21 2.471172425880e+03 -1.208812812941e+04 4.019274152430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357844 IEndB= 357844 NGot= 402653184 MDV= 402423871 LenX= 402423871 LenY= 402311874 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652456 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 540000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.56D-14 1.00D-09 XBig12= 8.01D+02 1.14D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.56D-14 1.00D-09 XBig12= 3.56D+02 3.38D+00. 117 vectors produced by pass 2 Test12= 2.56D-14 1.00D-09 XBig12= 1.57D+00 1.29D-01. 117 vectors produced by pass 3 Test12= 2.56D-14 1.00D-09 XBig12= 1.94D-03 5.10D-03. 113 vectors produced by pass 4 Test12= 2.56D-14 1.00D-09 XBig12= 9.58D-07 6.95D-05. 39 vectors produced by pass 5 Test12= 2.56D-14 1.00D-09 XBig12= 1.31D-10 9.41D-07. 3 vectors produced by pass 6 Test12= 2.56D-14 1.00D-09 XBig12= 2.21D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 623 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.254 0.213 223.116 14.113 19.494 164.233 620.959 -19.323 584.612 37.791 83.974 351.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6398.100S 2017-09-20T08:49:19.000+02:00 -100.73653 -88.31500 -24.34539 -24.34413 -24.33052 -24.32222 -24.31401 -24.30596 -18.79545 -18.79305 -18.77905 -18.77852 -14.08847 -14.07746 -10.13315 -10.08383 -10.07868 -10.05587 -10.04493 -10.03976 -10.03533 -10.01268 -9.98880 -9.98175 -9.96896 -9.96694 -9.96148 -9.96111 -9.95729 -9.95189 -9.21511 -7.90772 -7.04167 -7.02708 -7.02636 -5.92780 -5.92556 -5.92452 -1.20541 -1.15664 -1.15320 -1.14979 -1.14297 -1.14023 -1.01559 -0.99421 -0.98845 -0.91792 -0.90798 -0.88460 -0.84221 -0.83537 -0.82119 -0.75699 -0.74665 -0.73406 -0.73105 -0.73029 -0.68725 -0.65284 -0.62748 -0.61434 -0.61028 -0.60243 -0.58403 -0.56815 -0.55615 -0.54775 -0.54673 -0.53646 -0.53001 -0.52673 -0.50619 -0.49783 -0.49054 -0.48971 -0.47412 -0.47223 -0.46973 -0.45918 -0.45463 -0.45263 -0.44658 -0.43783 -0.42904 -0.42301 -0.42126 -0.41843 -0.41488 -0.41067 -0.40649 -0.40277 -0.39779 -0.39451 -0.39324 -0.39224 -0.38385 -0.38082 -0.36706 -0.36341 -0.36248 -0.35786 -0.35151 -0.35085 -0.34745 -0.32593 -0.30436 -0.29848 -0.27949 -0.27796 -0.27613 -0.27388 -0.26839 -0.26606 -0.26594 -0.26418 -0.25908 -0.24421 -0.23435 -0.13616 -0.12212 -0.10702 -0.08423 -0.08314 -0.07486 -0.05992 -0.05645 -0.04513 -0.02624 -0.02188 -0.01653 -0.01371 0.00356 0.02226 0.03149 0.04658 0.05753 0.06140 0.07989 0.08771 0.09329 0.09529 0.10280 0.10514 0.11064 0.11476 0.12388 0.13051 0.13727 0.14688 0.15181 0.16115 0.17494 0.18075 0.19098 0.20829 0.21052 0.21423 0.22120 0.22446 0.22736 0.23359 0.23825 0.25269 0.25878 0.26289 0.27377 0.27471 0.28034 0.28213 0.28438 0.28883 0.29166 0.29475 0.30219 0.30814 0.31154 0.31723 0.31992 0.32483 0.32613 0.33115 0.33896 0.34325 0.34709 0.35242 0.35407 0.35890 0.36019 0.37034 0.37237 0.38339 0.38580 0.39020 0.39780 0.41897 0.42682 0.42814 0.44693 0.45978 0.46111 0.46771 0.47291 0.47546 0.48398 0.48581 0.50853 0.52301 0.52798 0.53555 0.53926 0.55112 0.56351 0.56708 0.57625 0.57817 0.58507 0.58990 0.59499 0.61918 0.63141 0.63944 0.65553 0.65808 0.66376 0.67097 0.68423 0.69457 0.70824 0.71919 0.72830 0.73843 0.74732 0.75331 0.76905 0.77395 0.77873 0.78383 0.79268 0.80395 0.81508 0.82088 0.83624 0.84703 0.85906 0.87324 0.87575 0.87887 0.88687 0.89347 0.89953 0.90801 0.91865 0.92437 0.93488 0.94750 0.94992 0.95551 0.96011 0.97866 0.97972 0.99171 0.99220 1.00779 1.01420 1.03046 1.03834 1.05431 1.06557 1.06734 1.07667 1.09115 1.09750 1.10743 1.11700 1.13448 1.15088 1.17427 1.17774 1.19496 1.26726 1.29632 1.32037 1.37561 1.37807 1.40983 1.45834 1.47008 1.65577 1.67732 1.81014 1.85036 1.85333 1.90264 1.93176 1.94708 5.05734 5.10613 5.13570 5.85419 5.86517 5.88078 7.38054 8.65358 22.19407 22.24392 22.25795 22.36800 22.44812 22.46842 22.48510 22.49366 22.50594 22.53856 22.57781 22.58810 22.61053 22.65951 22.71172 22.72811 31.42364 31.47691 41.40356 41.41022 41.51022 41.51878 52.89401 52.90172 52.92503 52.93268 52.94800 52.96870 191.63107 217.53036 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 Cl S F F F F F F O O O O N N 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 0.036640 0.875389 -0.135943 -0.108933 -0.136910 -0.204583 -0.153143 -0.219700 -0.528293 -0.488246 -0.200159 -0.148225 -0.488924 -0.491783 -0.066298 0.229145 -0.340420 -0.234558 -0.225932 0.316992 0.174509 -0.273969 0.304464 -0.094058 0.222118 0.261095 0.291437 -0.378585 -0.372220 -0.144846 0.319193 0.286963 0.318141 0.326381 0.336710 0.341380 0.272264 0.270724 0.252183 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 23 24 25 26 27 28 29 30 Cl S F F F F F F O O O O N N C C C C C C C C C C C C C C C C 0.036640 0.875389 -0.135943 -0.108933 -0.136910 -0.204583 -0.153143 -0.219700 -0.528293 -0.488246 -0.200159 -0.148225 -0.152213 -0.150403 -0.066298 0.229145 -0.021226 0.052405 0.092209 0.316992 0.174509 0.052412 0.304464 -0.094058 0.222118 0.261095 0.291437 -0.106321 -0.101496 0.107336 0.00000 3.43839900e+00 9.95643851e-01 2.06981381e+00 4.29253987e+02 2.12778954e-01 2.23116333e+02 1.41130602e+01 1.94939238e+01 1.64232704e+02 -5.7633 -1.2139 -0.0014 0.0004 0.0009 1.7717 7.7815 12.4758 20.4955 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 7.5827 12.4149 20.4892 25.2904 28.6786 35.3744 45.6707 54.3790 72.9426 76.9463 86.5266 107.0217 117.0412 131.9607 152.7632 160.0515 165.1301 173.4001 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