Gaussian 09 GINC-KIMIK2071 CBGUSER 000269595 EM64L-G09RevD.01 27-Feb-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 339.0507999999998 0 1 AuxInfo=1/0/N:21,22,19,20,15,16,13,14,17,18,1,2,11,12,8,9,7,10,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)/CRV:9.3,10.3,19.1,20.1,21.1,22.1/rA:42ClClO1O1O1O1NNNNNNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4s7;;;s7;s7;s8s13;s9s14;s5s8s11;s6s9s12;s11;s12;s1s19;s2s20;s13;s13;s14;s14;s15;s15;s16;s16;s8;s9;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19870.inp" -scrdir="/scratch/" chk=000269595.chk nprocshared=4 mem=3GB #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 000269595 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 35 35 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 3 4 5 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 19 19 19 20 20 20 21 21 22 22 21 22 10 10 17 18 10 13 14 15 17 31 16 18 32 17 19 33 18 20 34 15 23 24 16 25 26 27 28 29 30 21 35 36 22 37 38 39 40 41 42 1.7911 1.797 1.2195 1.2213 1.2317 1.2264 1.393 1.4867 1.4971 1.4821 1.4048 1.0154 1.4758 1.4127 1.0283 1.4129 1.4826 1.0222 1.4169 1.4773 1.0293 1.5453 1.1188 1.1178 1.5421 1.1127 1.1202 1.113 1.1165 1.1214 1.1146 1.5261 1.1211 1.1163 1.5274 1.1153 1.1221 1.1068 1.1085 1.107 1.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 15 15 17 16 16 18 3 3 4 17 17 19 18 18 20 7 7 7 15 15 23 7 7 7 16 16 25 8 8 8 13 13 27 9 9 9 14 14 29 5 5 8 6 6 9 11 11 11 21 21 35 12 12 12 22 22 37 1 1 1 19 19 39 2 2 2 20 20 41 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 14 14 17 31 31 18 32 32 4 7 7 19 33 33 20 34 34 15 23 24 23 24 24 16 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 8 11 11 9 12 12 21 35 36 35 36 36 22 37 38 37 38 38 19 39 40 39 40 40 20 41 42 41 42 42 117.8191 118.3427 118.6818 118.9878 116.353 121.4934 118.541 116.1344 119.4691 126.8057 116.7273 116.3798 117.3794 119.4996 114.3674 117.4678 118.737 115.1741 112.3459 107.6023 109.5472 110.2659 110.439 106.4304 110.8392 110.5567 109.0823 110.807 109.0363 106.3936 109.5061 108.9409 110.4214 110.4399 110.1012 107.4032 113.3312 108.7555 108.276 108.458 110.961 106.8389 121.561 122.2421 116.1833 122.3129 122.5302 114.8258 112.9355 108.9866 107.252 109.6399 110.9787 106.8328 113.0905 107.5676 109.0761 110.7643 109.1278 107.0205 109.0264 107.921 107.7855 111.7188 112.1588 108.0689 109.272 107.4969 107.534 112.142 111.8018 108.4 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 10 10 10 14 14 14 10 10 10 13 13 13 17 17 17 31 31 31 15 15 31 31 18 18 18 32 32 32 16 16 32 32 19 19 33 33 17 17 17 33 33 33 20 20 34 34 18 18 18 34 34 34 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 3 4 3 4 15 23 24 15 23 24 16 25 26 16 25 26 13 27 28 13 27 28 5 11 5 11 14 29 30 14 29 30 6 12 6 12 5 8 5 8 21 35 36 21 35 36 6 9 6 9 22 37 38 22 37 38 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 42 -170.4064 12.7561 -16.09 167.0725 87.0822 -151.3631 -36.0519 -67.1454 54.4092 169.7205 135.7902 -100.9332 15.726 -70.1174 53.1591 169.8184 -75.6063 163.5123 45.7896 124.184 3.3026 -114.4201 15.1055 -163.5772 174.2629 -4.4198 86.7464 -33.9573 -149.6993 -66.2064 173.09 57.3479 10.9787 -175.4768 163.0157 -23.4397 9.123 -172.2041 154.8993 -26.4278 80.4638 -41.6463 -156.9563 -67.0306 170.8594 55.5493 -11.7904 174.6807 -158.0747 28.3964 -87.1709 150.1978 34.4534 60.296 -62.3353 -178.0797 172.2769 -67.7551 50.6881 52.256 172.2239 -69.3328 -65.0908 54.8771 173.3204 86.7718 -152.3565 -35.298 -36.3604 84.5113 -158.4302 -153.1367 -32.2649 84.7936 60.8051 179.9959 -58.4902 -177.4522 -58.2614 63.2525 -59.6688 59.522 -178.9641 -63.9478 55.1392 177.1312 56.8866 175.9735 -62.0345 174.457 -66.456 55.536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 252 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 42 42 42 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= 16290 NPrTT= 80720 LenC2= 13796 LenP2D= 42004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.10D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00135 0.00244 0.00419 0.00425 0.00488 0.00532 0.00674 0.00722 0.00861 0.00950 0.01015 0.01118 0.01196 0.01225 0.01395 0.01521 0.01700 0.01755 0.03592 0.04038 0.04105 0.04155 0.04339 0.04576 0.04985 0.05235 0.05269 0.05369 0.05399 0.05429 0.05503 0.05536 0.05576 0.05721 0.05794 0.05896 0.07798 0.09227 0.09316 0.09397 0.09474 0.09540 0.09711 0.10993 0.12710 0.12770 0.12852 0.12976 0.13236 0.15132 0.15766 0.15872 0.15900 0.15975 0.15995 0.16005 0.16031 0.16545 0.21453 0.21719 0.21851 0.21941 0.22057 0.22176 0.22289 0.22387 0.22533 0.23221 0.23515 0.24514 0.24888 0.25003 0.25243 0.25742 0.26500 0.27459 0.27691 0.27868 0.28847 0.29719 0.29741 0.31258 0.31412 0.31461 0.31602 0.31820 0.31894 0.31999 0.32045 0.32131 0.32183 0.32381 0.32456 0.32626 0.32824 0.32933 0.33017 0.33067 0.33490 0.34052 0.34211 0.34649 0.35127 0.37322 0.42477 0.42881 0.43381 0.43965 0.44133 0.44236 0.45089 0.46502 0.48304 0.57783 0.69956 0.90395 0.93809 0.95043 2.03827 RFO step: Lambda=-1.35530653D-07. 1 2 3 0.00126595 0.00000196 0.00000000 0.00000099 0.00000077 0.00000077 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 3.59484 3.60237 2.44346 2.45753 2.42820 2.41105 2.66260 2.77971 2.81353 2.77834 2.61770 1.92805 2.76114 2.63405 1.94693 2.61816 2.76863 1.93169 2.63947 2.75364 1.93940 2.94310 2.07888 2.08387 2.92235 2.09096 2.08804 2.08383 2.08497 2.08861 2.08855 2.88666 2.08992 2.09143 2.89591 2.08955 2.09298 2.07824 2.07741 2.07757 2.08019 2.02801 2.02078 2.21781 2.11894 2.06606 2.09616 2.10524 2.11431 2.05204 2.18781 2.04572 2.04963 2.12726 2.11451 2.04079 2.11254 2.07453 2.08456 1.96278 1.88692 1.88809 1.92062 1.91315 1.89057 1.99530 1.91711 1.87773 1.89747 1.90661 1.86527 1.95765 1.89265 1.90489 1.90232 1.90872 1.89668 2.00952 1.89312 1.90472 1.83571 1.93729 1.87768 2.12885 2.12350 2.03083 2.14999 2.15371 1.97948 1.96462 1.86493 1.92891 1.90603 1.91562 1.88115 1.98433 1.92428 1.86985 1.91553 1.87631 1.89023 1.91681 1.83520 1.83570 1.95461 1.96730 1.94544 1.92610 1.83451 1.83096 1.95954 1.96143 1.94260 -3.07726 0.07172 -0.11638 3.03260 1.39121 -2.76798 -0.72421 -1.54614 0.57786 2.62162 3.03887 -1.10607 0.91815 -0.30624 1.83200 -2.42695 -1.43878 2.74270 0.67926 1.77111 -0.33059 -2.39403 0.10410 -3.03935 -3.10695 0.03278 1.31326 -0.73736 -2.77825 -1.66134 2.57123 0.53034 0.08850 -3.04986 3.06890 -0.06945 -0.00129 -3.14103 -3.10391 0.03954 2.15735 0.06511 -1.97703 -1.02166 -3.11389 1.12715 -0.06293 3.07542 -3.04086 0.09749 -1.72493 2.39874 0.34540 1.25207 -0.90744 -2.96078 3.07492 -1.11218 0.95908 0.97022 3.06630 -1.14562 -1.10724 0.98884 3.06011 1.19842 -3.00205 -0.97632 -0.95047 1.13224 -3.12521 -2.98002 -0.89730 1.12843 1.08158 3.11377 -0.95896 -3.13332 -1.10114 1.10933 -1.07464 0.95754 -3.11518 -1.08015 0.96014 -3.11718 1.08411 3.12439 -0.95292 3.13640 -1.10649 1.09937 0.00004 0.00002 -0.00011 -0.00002 -0.00002 0.00005 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00007 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00012 0.00000 -0.00005 -0.00005 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00006 -0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 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-0.00015 -0.00005 -0.00013 -0.00026 -0.00016 -0.00024 0.00068 0.00063 0.00065 0.00068 0.00063 0.00065 0.00063 0.00058 0.00060 0.00029 0.00024 0.00038 0.00033 0.00028 0.00042 0.00022 0.00017 0.00031 0.00012 0.00013 0.00017 0.00015 0.00015 0.00020 0.00019 0.00020 0.00024 0.00006 0.00003 -0.00005 -0.00001 0.00001 0.00003 -0.00013 -0.00015 -0.00008 -0.00004 -0.00002 0.00000 0.00006 0.00003 -0.00003 0.00003 0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00004 -0.00005 0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00009 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00024 0.00002 -0.00006 0.00001 0.00006 0.00003 -0.00006 0.00004 0.00008 0.00014 -0.00022 0.00005 -0.00003 -0.00003 -0.00007 -0.00005 -0.00001 -0.00016 0.00010 -0.00001 0.00007 -0.00005 0.00006 0.00003 0.00003 0.00010 -0.00010 -0.00002 -0.00005 -0.00001 0.00011 -0.00006 0.00008 0.00000 -0.00013 0.00004 0.00007 -0.00007 -0.00007 0.00005 -0.00002 0.00003 0.00002 -0.00004 -0.00004 -0.00007 0.00011 -0.00001 -0.00002 0.00002 0.00004 -0.00009 0.00006 0.00013 -0.00018 0.00010 0.00008 -0.00012 -0.00001 -0.00005 0.00002 -0.00005 0.00009 -0.00004 0.00002 0.00005 0.00001 -0.00001 -0.00003 0.00002 -0.00004 -0.00032 -0.00066 0.00071 0.00037 0.00012 0.00016 0.00029 -0.00107 -0.00102 -0.00090 0.00002 -0.00006 -0.00005 0.00117 0.00109 0.00110 0.00023 0.00005 0.00018 0.00010 -0.00007 0.00006 -0.00023 0.00012 -0.00011 0.00024 -0.00088 -0.00086 -0.00083 -0.00092 -0.00090 -0.00088 -0.00049 -0.00057 -0.00045 -0.00054 0.00038 0.00004 0.00072 0.00038 -0.00016 -0.00020 -0.00027 -0.00049 -0.00053 -0.00060 -0.00049 -0.00041 0.00038 0.00046 0.00283 0.00277 0.00282 0.00196 0.00189 0.00195 -0.00003 0.00016 0.00006 -0.00010 0.00010 -0.00001 -0.00018 0.00001 -0.00009 -0.00035 -0.00030 -0.00033 -0.00034 -0.00028 -0.00032 -0.00021 -0.00016 -0.00020 0.00005 0.00009 0.00016 0.00004 0.00009 0.00016 0.00009 0.00013 0.00020 -0.00013 -0.00011 -0.00016 -0.00021 -0.00019 -0.00024 -0.00025 -0.00022 -0.00028 0.00016 0.00006 -0.00016 -0.00001 -0.00007 0.00005 -0.00001 -0.00018 -0.00013 -0.00011 -0.00002 0.00000 0.00008 -0.00003 0.00000 0.00005 0.00006 -0.00002 0.00002 0.00002 0.00002 0.00005 0.00003 0.00000 0.00008 -0.00001 0.00000 0.00004 -0.00005 0.00003 0.00000 -0.00013 0.00001 0.00005 0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00005 0.00039 -0.00007 -0.00002 0.00012 0.00002 0.00000 -0.00004 -0.00002 0.00006 0.00013 -0.00019 -0.00003 0.00004 -0.00011 -0.00012 -0.00005 0.00003 -0.00031 0.00028 -0.00011 0.00002 -0.00002 0.00016 0.00000 0.00013 0.00006 -0.00024 0.00002 0.00004 0.00011 0.00010 -0.00013 0.00015 -0.00003 -0.00021 0.00002 0.00003 -0.00003 -0.00006 0.00005 -0.00001 0.00003 0.00004 -0.00007 -0.00003 -0.00006 0.00009 -0.00019 0.00006 0.00011 0.00012 0.00003 -0.00012 0.00016 -0.00015 0.00005 0.00004 -0.00016 0.00007 -0.00003 -0.00008 -0.00011 0.00019 -0.00007 0.00008 0.00009 -0.00005 -0.00005 0.00006 -0.00004 -0.00002 -0.00061 -0.00133 0.00138 0.00067 0.00156 0.00157 0.00185 -0.00075 -0.00074 -0.00046 -0.00169 -0.00191 -0.00175 0.00058 0.00036 0.00051 0.00014 -0.00019 0.00009 -0.00197 -0.00230 -0.00203 -0.00072 -0.00051 0.00144 0.00164 -0.00071 -0.00067 -0.00066 -0.00029 -0.00024 -0.00023 -0.00009 -0.00022 -0.00050 -0.00063 -0.00052 -0.00073 0.00250 0.00229 0.00231 0.00224 0.00229 -0.00058 -0.00065 -0.00060 -0.00030 -0.00017 0.00069 0.00082 0.00220 0.00214 0.00212 0.00119 0.00114 0.00112 -0.00009 0.00021 0.00002 -0.00025 0.00005 -0.00014 -0.00044 -0.00014 -0.00033 0.00033 0.00033 0.00031 0.00034 0.00035 0.00033 0.00042 0.00042 0.00040 0.00034 0.00033 0.00054 0.00037 0.00036 0.00057 0.00031 0.00030 0.00051 -0.00002 0.00002 0.00001 -0.00007 -0.00003 -0.00004 -0.00006 -0.00003 -0.00003 3.59500 3.60243 2.44330 2.45752 2.42812 2.41111 2.66259 2.77953 2.81340 2.77823 2.61769 1.92805 2.76122 2.63402 1.94692 2.61821 2.76869 1.93168 2.63948 2.75366 1.93942 2.94315 2.07891 2.08387 2.92242 2.09095 2.08804 2.08387 2.08492 2.08863 2.08855 2.88653 2.08993 2.09148 2.89593 2.08951 2.09301 2.07823 2.07740 2.07757 2.08020 2.02806 2.02117 2.21774 2.11892 2.06618 2.09618 2.10524 2.11428 2.05201 2.18787 2.04585 2.04945 2.12723 2.11455 2.04068 2.11242 2.07449 2.08458 1.96247 1.88720 1.88798 1.92064 1.91313 1.89073 1.99529 1.91725 1.87779 1.89723 1.90663 1.86531 1.95776 1.89275 1.90475 1.90247 1.90869 1.89646 2.00954 1.89315 1.90469 1.83565 1.93734 1.87767 2.12888 2.12354 2.03076 2.14995 2.15365 1.97957 1.96443 1.86500 1.92902 1.90615 1.91565 1.88103 1.98448 1.92412 1.86990 1.91557 1.87615 1.89030 1.91678 1.83512 1.83558 1.95480 1.96724 1.94552 1.92619 1.83447 1.83091 1.95960 1.96140 1.94258 -3.07787 0.07039 -0.11499 3.03327 1.39277 -2.76641 -0.72236 -1.54689 0.57712 2.62117 3.03718 -1.10798 0.91640 -0.30566 1.83236 -2.42644 -1.43864 2.74252 0.67935 1.76914 -0.33289 -2.39606 0.10339 -3.03986 -3.10551 0.03442 1.31255 -0.73803 -2.77890 -1.66162 2.57098 0.53011 0.08841 -3.05007 3.06840 -0.07008 -0.00182 3.14142 -3.10141 0.04183 2.15966 0.06735 -1.97473 -1.02224 -3.11454 1.12655 -0.06323 3.07525 -3.04017 0.09831 -1.72274 2.40088 0.34752 1.25327 -0.90630 -2.95966 3.07483 -1.11197 0.95911 0.96997 3.06635 -1.14576 -1.10768 0.98870 3.05977 1.19875 -3.00171 -0.97601 -0.95013 1.13259 -3.12489 -2.97960 -0.89688 1.12883 1.08192 3.11410 -0.95842 -3.13295 -1.10077 1.10990 -1.07433 0.95784 -3.11467 -1.08017 0.96015 -3.11717 1.08404 3.12436 -0.95297 3.13634 -1.10652 1.09934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000021 0.004868 0.001266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.627615e-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 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 19 19 19 20 20 20 21 21 22 22 21 22 10 10 17 18 10 13 14 15 17 31 16 18 32 17 19 33 18 20 34 15 23 24 16 25 26 27 28 29 30 21 35 36 22 37 38 39 40 41 42 1.9023 1.9063 1.293 1.3005 1.2849 1.2759 1.409 1.471 1.4889 1.4702 1.3852 1.0203 1.4611 1.3939 1.0303 1.3855 1.4651 1.0222 1.3967 1.4572 1.0263 1.5574 1.1001 1.1027 1.5464 1.1065 1.1049 1.1027 1.1033 1.1052 1.1052 1.5276 1.1059 1.1067 1.5325 1.1057 1.1076 1.0998 1.0993 1.0994 1.1008 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 13 15 15 17 16 16 18 3 3 4 17 17 19 18 18 20 7 7 7 15 15 23 7 7 7 16 16 25 8 8 8 13 13 27 9 9 9 14 14 29 5 5 8 6 6 9 11 11 11 21 21 35 12 12 12 22 22 37 1 1 1 19 19 39 2 2 2 20 20 41 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 14 14 17 31 31 18 32 32 4 7 7 19 33 33 20 34 34 15 23 24 23 24 24 16 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 8 11 11 9 12 12 21 35 36 35 36 36 22 37 38 37 38 38 19 39 40 39 40 40 20 41 42 41 42 42 116.1962 115.782 127.0711 121.4064 118.3766 120.101 120.6214 121.1412 117.5731 125.3521 117.2109 117.4354 121.8831 121.1527 116.9288 121.0398 118.862 119.4363 112.459 108.1127 108.1797 110.0436 109.6157 108.3217 114.3221 109.8424 107.5859 108.7171 109.2407 106.8719 112.1648 108.4406 109.1419 108.9946 109.3618 108.6715 115.1368 108.4677 109.1325 105.1785 110.9984 107.5831 121.9741 121.6679 116.3579 123.1851 123.3988 113.4158 112.5645 106.8528 110.5187 109.2076 109.7568 107.7819 113.6935 110.253 107.1347 109.7518 107.5046 108.3022 109.825 105.1494 105.1776 111.9909 112.7181 111.4654 110.3571 105.1099 104.9063 112.2734 112.3818 111.3025 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 13 13 14 14 10 10 10 14 14 14 10 10 10 13 13 13 17 17 17 31 31 31 15 15 31 31 18 18 18 32 32 32 16 16 32 32 19 19 33 33 17 17 17 33 33 33 20 20 34 34 18 18 18 34 34 34 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 3 4 3 4 15 23 24 15 23 24 16 25 26 16 25 26 13 27 28 13 27 28 5 11 5 11 14 29 30 14 29 30 6 12 6 12 5 8 5 8 21 35 36 21 35 36 6 9 6 9 22 37 38 22 37 38 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 -176.3142 4.109 -6.6679 173.7553 79.7103 -158.5936 -41.4943 -88.5874 33.1087 150.208 174.1144 -63.3734 52.6063 -17.5461 104.9661 -139.0542 -82.4362 157.1453 38.9188 101.477 -18.9414 -137.168 5.9647 -174.142 -178.0152 1.8782 75.2444 -42.2475 -159.1819 -95.1876 147.3205 30.3862 5.0707 -174.7439 175.8351 -3.9794 -0.0741 180.0323 -177.8409 2.2654 123.6068 3.7306 -113.2755 -58.5367 -178.4128 64.5811 -3.6056 176.2085 -174.2284 5.5857 -98.8313 137.4376 19.7902 71.7385 -51.9926 -169.64 176.1801 -63.7233 54.9515 55.5892 175.6859 -65.6394 -63.4402 56.6564 175.3311 68.6646 -172.0048 -55.939 -54.458 64.8726 -179.0615 -170.7424 -51.4117 64.6541 61.9701 178.4056 -54.9441 -179.5259 -63.0904 63.5599 -61.5724 54.863 -178.4867 -61.8881 55.0117 -178.6013 62.1148 179.0146 -54.5984 179.7027 -63.3975 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 339.0507999999998 AuxInfo=1/0/N:21,22,19,20,15,16,13,14,17,18,1,2,11,12,8,9,7,10,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)/CRV:9.3,10.3,19.1,20.1,21.1,22.1/rA:42ClClO1O1O1O1NNNNNNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4s7;;;s7;s7;s8s13;s9s14;s5s8s11;s6s9s12;s11;s12;s1s19;s2s20;s13;s13;s14;s14;s15;s15;s16;s16;s8;s9;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.431761 0.000000 9.959829 8.700939 0.000000 8.543465 8.549949 2.182494 0.000000 4.583856 3.609693 6.314304 5.697569 0.000000 8.838305 4.801965 6.086052 6.999888 4.446077 0.000000 7.846176 6.876734 2.226167 2.223464 4.139403 4.809983 0.000000 4.852887 4.863425 5.686363 4.503224 2.302653 5.971633 3.799727 0.000000 7.151721 5.018266 5.087204 5.443643 2.918793 2.313414 3.263728 4.441478 0.000000 8.807742 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2.324436 6.616669 6.659875 3.896923 4.925188 7.822648 2.075836 4.558495 5.461984 6.984675 4.920767 6.104133 2.521321 5.354030 1.105936 5.456246 2.160579 5.971229 4.838732 5.938963 7.296785 7.953647 5.841717 4.813291 6.863489 5.993751 4.422014 3.967779 2.989294 3.554940 0.000000 2.999848 4.784504 9.823924 8.601763 3.528138 7.755337 7.715415 4.327621 6.291606 8.708346 2.123221 5.526831 6.449509 8.204885 5.571332 7.528676 3.178575 6.530433 1.106737 6.117969 2.168233 6.261005 6.062504 6.823328 8.392573 9.231946 6.269171 5.524556 8.333315 7.525745 4.527143 5.366107 2.541199 4.529309 1.787611 0.000000 8.717845 3.023012 8.505433 8.671096 4.540434 3.758367 6.999744 6.091030 4.392630 8.037758 6.063011 2.112230 6.748177 6.469870 5.950407 5.724654 5.402785 3.300226 5.974334 1.105742 7.375446 2.171721 6.453391 7.775010 6.021966 7.426538 6.604597 4.939063 5.833104 6.441457 6.920248 4.454998 6.867363 2.495783 5.262492 5.840834 0.000000 9.888965 3.805248 7.447168 8.040456 5.089470 2.394033 6.295158 6.378005 3.908061 7.223777 6.952117 2.073883 6.424966 5.507335 5.815393 4.952320 5.994301 2.537162 7.140287 1.107559 8.538084 2.143857 6.249321 7.513220 4.869911 6.346170 6.363634 4.720899 4.847174 5.864921 7.261395 4.369928 7.737298 3.002410 6.412124 7.185318 1.794024 0.000000 2.433455 7.127034 10.967649 9.693029 4.695034 9.121708 8.714860 5.691397 7.300297 9.803193 3.447659 7.090532 7.375430 9.207159 6.959989 8.326476 4.505055 7.857569 2.191125 7.921101 1.099756 8.378935 6.739639 7.563515 9.648756 10.100645 7.783471 7.098650 9.110132 8.000670 5.866449 6.306898 3.804274 6.094094 2.543892 2.500871 7.593421 8.888319 0.000000 2.433578 7.168094 9.622243 8.251001 3.946466 8.543881 7.387286 4.595355 6.459793 8.421804 2.757611 6.780876 6.002776 8.026202 5.827358 7.266671 3.604083 7.277305 2.199772 7.855902 1.099320 8.301575 5.371050 6.035259 8.600903 8.843578 6.650864 6.174571 8.149244 6.813206 4.744856 5.437389 3.092620 5.796551 2.557250 3.104212 7.772774 8.767721 1.817361 0.000000 9.245002 2.436237 6.491032 6.693304 4.850037 3.418083 5.576546 5.192362 4.346098 6.163482 6.203206 2.771898 5.616060 5.288675 4.568941 5.336387 5.249030 3.295858 6.805594 2.198692 8.298482 1.099402 5.846385 6.580898 4.509640 6.245423 4.744625 3.542927 5.627805 6.284212 5.859769 4.599232 6.722654 3.277445 6.426754 6.775116 3.103362 2.529263 8.875308 8.588456 0.000000 9.708730 2.434188 8.287899 8.473027 5.760005 4.459657 7.289488 6.458397 5.566202 7.959117 6.929582 3.459655 7.213854 6.915606 6.113858 6.716864 6.228615 4.365322 7.221406 2.201093 8.739098 1.100788 7.302173 8.186824 6.164414 7.865714 6.366468 5.096036 6.887187 7.627241 7.096032 5.744354 7.478642 3.925461 6.809662 6.951618 2.509731 2.528881 9.134250 9.203524 1.816518 0.000000 0.2319294 0.1305592 0.0997623 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= 263 263 263 263 263 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 80720 LenC2= 13601 LenP2D= 41262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.69D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 261 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1940.53939439872 -1939.81272977162 0.726664627095 -1940.61942500405 -0.806695232433 -1940.92051768110 -0.301092677051 -1941.00795254466 -0.087434863555 -1941.08780253879 -0.079849994134 -1941.08957491248 -0.001772373684 -1941.09285263306 -0.003277720578 -1941.09320336424 -0.000350731180 -1941.09324243482 -0.000039070587 -1941.09324492266 -0.000002487839 -1941.09320287394 0.000042048721 -1941.09320426755 -0.000001393608 -1941.09320345405 0.000000813494 -1941.09320471017 -0.000001256118 -1941.09320473499 -0.000000024815 -1941.09320473591 -0.000000000926 -1941.09320473609 -0.000000000178 -1941.09320473610 -0.000000000012 -1941.09320473609 0.000000000015 -1941.09320474 20 1.934769826538e+03 -9.113552598856e+03 2.968075213553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. -1.27004126e+00 2.10812220e+00 4.03218840e-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 40 41 42 17 17 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039056659 -0.002097180 -0.000271882 -0.033424035 0.015166332 0.009045776 0.070900903 -0.063917456 0.022043103 -0.095725426 -0.021595888 0.016001394 0.046818130 -0.000523926 -0.032146259 0.058166250 -0.016445970 0.020242354 0.011811488 0.038096828 -0.006352276 0.009322826 0.002909658 0.001373125 0.002187170 -0.001976091 0.004451399 0.014843384 0.050855286 -0.023754306 0.008233374 -0.005899702 -0.010650085 0.004282699 -0.001694780 0.009536997 -0.002984330 -0.009043591 -0.012113681 0.003712339 -0.015258844 0.000616245 -0.001555384 0.002590708 0.000566113 0.009741636 0.005395662 -0.009294473 -0.054609073 0.003641068 0.037756688 -0.057826570 0.017329608 -0.028853189 0.010815272 0.006654732 0.010494075 0.008255199 -0.002432571 -0.014124292 0.032920911 0.001335914 -0.011825180 0.032383540 -0.010840209 0.002840502 -0.002708589 -0.006950368 0.010954381 0.010016014 0.002966109 0.003751121 -0.000236839 -0.000831900 -0.004289253 -0.011901708 0.006072643 -0.002736441 0.000149465 0.002923492 -0.005473196 -0.006107408 -0.000216428 -0.002571022 -0.010838281 0.005541033 0.001600015 0.001416027 0.000388539 0.006658404 -0.004096685 0.004383663 0.001260706 0.007406794 0.007913134 -0.001218571 -0.000444379 -0.001272402 0.004434018 0.000657242 -0.005322612 -0.003386613 -0.010979393 -0.003235689 0.001900406 0.001451440 -0.005481356 -0.004833025 0.000975408 -0.002854559 0.005585580 -0.011393199 -0.000130249 0.001547605 -0.000499214 -0.001264149 0.003501717 -0.000641436 0.003443104 0.004212796 0.000107411 0.002145824 -0.004416811 -0.001546313 -0.000467416 -0.002063964 0.095725426 0.019755344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1941.13681685311 -1941.13686228675 -0.000045433648 -1941.13696137380 -0.000099087043 -1941.13693602739 0.000025346404 -1941.13696410211 -0.000028074715 -1941.13696416303 -0.000000060918 -1941.13696487764 -0.000000714614 -1941.13696506118 -0.000000183535 -1941.13696506765 -0.000000006469 -1941.13696506810 -0.000000000453 -1941.13696506807 0.000000000025 -1941.13696506810 -0.000000000031 -1941.13696507 12 1.933983739196e+03 -9.008007964953e+03 2.915927283560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 V V V -100.710316 -100.690114 -18.785863 -18.784681 -18.763013 -18.717142 -14.220322 -14.083797 -14.055723 -14.054848 -14.009431 -14.007339 -10.060360 -10.012994 -9.982736 -9.971436 -9.961346 -9.959657 -9.959430 -9.948792 -9.948358 -9.943381 -9.188969 -9.168734 -7.014499 -7.001444 -7.000857 -6.994133 -6.981163 -6.980860 -1.111207 -0.989164 -0.946118 -0.944787 -0.897102 -0.884833 -0.865663 -0.844086 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0.73730 0.76283 0.74806 0.97620 0.85413 0.07581 0.27644 0.13631 1.17452 0.81407 0.74108 0.75365 0.71868 0.92908 0.91939 0.11460 0.24857 0.12650 0.51505 0.23751 0.50757 0.22853 0.50713 0.20509 0.50873 0.23685 0.51144 0.22071 0.50933 0.22937 0.50687 0.22998 0.51395 0.25831 0.49593 0.19808 0.47585 0.16711 0.49029 0.20178 0.48078 0.16931 0.50134 0.23238 0.51020 0.23717 0.51219 0.25015 0.50172 0.23562 0.50878 0.21853 0.50871 0.21466 0.50937 0.21055 0.50992 0.22728 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 40 41 42 Cl Cl O O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.073001 -0.097310 -0.212886 -0.242344 -0.386844 -0.321073 -0.020896 -0.371434 -0.413826 0.119647 -0.388039 -0.416241 -0.376434 -0.332090 -0.405802 -0.441596 0.365921 0.273088 -0.325655 -0.343277 -0.555666 -0.540133 0.247442 0.263896 0.287783 0.254415 0.267854 0.261303 0.263149 0.227732 0.305992 0.357048 0.307927 0.349908 0.266281 0.252632 0.237660 0.262666 0.272689 0.276627 0.280083 0.262801 0.00000 -1.56342832e+00 1.93015148e+00 -1.21603324e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9738 4.9060 -3.0908 7.0294 -153.7571 -164.2616 -145.0173 6.2090 4.0844 11.4305 0.5882 -9.9162 9.3280 6.2090 4.0844 11.4305 130.7662 -34.0765 -90.3101 66.8221 -41.2350 16.9700 21.1301 -16.4410 -136.3882 16.1748 -6746.4436 -6830.2856 -1582.4785 1444.7537 -486.9133 1048.3213 563.2867 -388.7352 328.2656 -2128.9258 -1164.1497 -1423.4984 205.6382 -121.0953 248.7522 0 -1941.1369651 5.103E-9 2.83E-5 0.4373129,-7.3724574,6.9351445,4.6162085,3.0366155,8.4982904 C01 [X(C10H20Cl2N6O4)] -1.5634283 1.9301515 -1.2160332 @ -0.000029847 0.000005863 0.000019419 -0.000015080 0.000007506 0.000008520 -0.000069430 0.000093343 0.000012592 0.000026538 0.000039163 0.000012639 -0.000006230 0.000010006 0.000032280 0.000041113 -0.000022323 0.000002497 0.000009759 0.000051845 0.000074759 0.000019155 0.000027780 0.000022588 0.000000971 0.000029071 -0.000019136 0.000020584 -0.000163727 -0.000056464 -0.000031799 -0.000058354 -0.000014340 0.000023127 0.000022391 -0.000015834 0.000037872 -0.000028471 -0.000060713 -0.000049054 0.000004167 0.000036695 -0.000013477 -0.000000082 -0.000034509 -0.000016443 -0.000020311 -0.000015717 0.000007024 -0.000035923 -0.000034900 -0.000056366 0.000022998 0.000021141 -0.000012237 0.000013267 -0.000007969 -0.000000205 -0.000013236 0.000001204 0.000064608 -0.000001497 -0.000008028 0.000035223 -0.000013149 -0.000023311 -0.000020971 -0.000002264 0.000008624 0.000007725 -0.000003449 0.000022151 0.000005763 0.000009303 -0.000023394 0.000003575 -0.000003332 0.000002930 0.000017038 0.000008278 0.000022392 -0.000012815 -0.000008859 0.000019552 0.000007932 -0.000001270 0.000000246 -0.000000433 -0.000004349 0.000004748 -0.000000512 -0.000002040 0.000001209 0.000028001 0.000003652 -0.000001651 0.000009867 0.000027475 0.000006928 -0.000014522 -0.000003225 -0.000018468 0.000003190 0.000001251 0.000000789 0.000001976 0.000010971 -0.000002416 -0.000013188 -0.000009007 -0.000002783 0.000013458 0.000001935 -0.000000163 -0.000013357 -0.000001720 -0.000001244 -0.000007825 -0.000002371 0.000013365 -0.000003064 0.000004335 -0.000002065 0.000002357 0.000004357 -0.000004163 339.0507999999998 AuxInfo=1/0/N:21,22,19,20,15,16,13,14,17,18,1,2,11,12,8,9,7,10,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)/CRV:9.3,10.3,19.1,20.1,21.1,22.1/rA:42ClClO1O1O1O1NNNNNNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4s7;;;s7;s7;s8s13;s9s14;s5s8s11;s6s9s12;s11;s12;s1s19;s2s20;s13;s13;s14;s14;s15;s15;s16;s16;s8;s9;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000269595 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C10H20Cl2N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.0507999999998 0 1 AuxInfo=1/0/N:21,22,19,20,15,16,13,14,17,18,1,2,11,12,8,9,7,10,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)/CRV:9.3,10.3,19.1,20.1,21.1,22.1/rA:42ClClO1O1O1O1NNNNNNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4s7;;;s7;s7;s8s13;s9s14;s5s8s11;s6s9s12;s11;s12;s1s19;s2s20;s13;s13;s14;s14;s15;s15;s16;s16;s8;s9;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31475.inp" -scrdir="/scratch/" chk=000269595-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 000269595 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 35 35 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000188 0.000067 0.087129 0.026614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.669054e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2216.9599504525 276 632 276 94 94 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 42 42 42 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 0 0 0 339.0507999999998 AuxInfo=1/0/N:21,22,19,20,15,16,13,14,17,18,1,2,11,12,8,9,7,10,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)/CRV:9.3,10.3,19.1,20.1,21.1,22.1/rA:42ClClO1O1O1O1NNNNNNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4s7;;;s7;s7;s8s13;s9s14;s5s8s11;s6s9s12;s11;s12;s1s19;s2s20;s13;s13;s14;s14;s15;s15;s16;s16;s8;s9;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.394026 0.000000 10.815005 7.940214 0.000000 9.131327 7.474579 2.304127 0.000000 5.318032 4.137694 6.608381 5.833272 0.000000 10.013580 5.081581 5.490597 6.440280 4.723890 0.000000 8.742418 6.536479 2.307228 2.316239 4.408688 4.439703 0.000000 5.257151 4.553227 5.722350 4.282690 2.335603 5.796052 3.813922 0.000000 8.131666 5.101365 5.050207 5.341068 2.869123 2.348949 3.164589 4.100250 0.000000 9.558430 7.258639 1.293022 1.300470 5.595403 5.407004 1.408987 4.528264 4.492944 0.000000 3.199554 4.718729 7.974428 6.581743 2.332352 6.922329 5.885270 2.354263 5.150768 6.789428 0.000000 8.026348 3.234508 6.586098 6.740637 3.029995 2.353864 4.934035 4.522949 2.332635 6.054398 5.032774 0.000000 7.288616 6.003559 3.621322 2.664155 3.344272 4.936252 1.470961 2.512944 3.144611 2.445164 4.521490 4.720345 0.000000 9.579602 6.615466 2.658604 3.641283 4.716932 3.344535 1.488854 4.775521 2.538901 2.454950 6.609573 4.437874 2.649671 0.000000 6.709127 4.665173 4.323669 3.185237 2.839203 4.854940 2.517866 1.470233 3.380577 3.200751 3.724053 4.140431 1.557423 3.490034 0.000000 9.056721 6.399394 4.190229 4.866463 4.016837 2.844646 2.550440 4.807698 1.461132 3.827846 6.166464 3.699559 3.047035 1.546441 3.841118 0.000000 4.529156 4.252439 6.685826 5.491332 1.284946 5.678051 4.570708 1.385230 3.869504 5.544720 1.385472 4.011927 3.279585 5.237175 2.490586 4.848629 0.000000 8.750865 4.389012 5.569018 6.070752 3.462007 1.275874 4.038490 4.735651 1.393878 5.187515 5.688126 1.396745 4.167905 3.246698 3.993674 2.480439 4.469668 0.000000 2.814826 5.107711 9.149599 7.915164 2.837896 7.371654 6.967960 3.724711 5.656520 8.006089 1.465096 5.291993 5.655958 7.494107 4.978590 6.787144 2.492051 6.107754 0.000000 8.852600 2.831046 7.469119 7.738673 4.259022 2.857242 6.090642 5.566409 3.699023 7.062241 5.957980 1.457166 5.977790 5.535098 5.201360 4.954011 5.092957 2.484584 6.125860 0.000000 1.902307 6.631219 10.044585 8.672846 3.990210 8.611408 7.824813 4.693171 6.703114 8.850263 2.489475 6.642561 6.441320 8.431964 6.008277 7.678875 3.599477 7.335827 1.527556 7.558972 0.000000 8.933543 1.906291 7.404733 7.511591 4.727021 3.703381 6.258969 5.437092 4.540206 6.995328 6.024345 2.503279 6.132786 5.937600 5.062465 5.720035 5.221082 3.423288 6.404185 1.532451 7.915486 0.000000 6.956679 6.097654 4.382131 3.694367 2.808822 4.756906 2.092866 2.743606 2.621244 3.328970 4.259340 4.411128 1.100094 2.787504 2.193216 2.601731 3.035932 3.858954 5.181030 5.792854 5.883845 6.202884 0.000000 7.206774 6.822422 3.839152 2.341923 4.054392 6.024883 2.095693 2.798200 4.197557 2.578909 4.766191 5.779260 1.102737 3.467958 2.189682 3.971344 3.723973 5.266731 5.980559 7.031492 6.569663 7.114360 1.785757 0.000000 10.006384 6.143118 2.719660 3.946994 5.001034 2.779725 2.135269 5.035161 2.756384 2.765173 6.909590 4.134319 3.265029 1.106488 3.666238 2.171169 5.525510 2.964963 7.802860 5.002097 8.886334 5.260967 3.552296 4.155341 0.000000 10.479101 7.696120 2.452375 3.909237 5.728535 4.046776 2.105154 5.740805 3.459625 2.651006 7.596134 5.433263 3.419838 1.104943 4.455475 2.176824 6.241813 4.157374 8.475953 6.490568 9.329707 6.928648 3.549870 4.021216 1.776203 0.000000 7.257941 4.967332 4.051671 2.664306 3.871477 5.441999 2.796777 2.098387 4.287726 2.968433 4.418210 4.907879 2.181626 3.915851 1.102712 4.603063 3.350761 4.750036 5.770572 5.791030 6.791499 5.390694 3.092537 2.490731 3.940280 4.781269 0.000000 7.128352 3.877231 4.478020 3.864327 2.612309 3.889860 2.735365 2.107777 2.722404 3.569069 3.971824 3.132431 2.186834 3.244215 1.103319 3.441995 2.662499 3.039180 5.041007 4.133542 6.246708 4.028673 2.560324 3.094758 3.176038 4.315988 1.792286 0.000000 10.007301 6.931341 4.654556 5.717654 4.885881 2.583355 3.441289 5.856980 2.092743 4.565616 7.124524 3.995883 4.126627 2.123220 4.866049 1.105243 5.825699 2.651925 7.635341 5.080482 8.542399 5.983795 3.698454 5.032601 2.467124 2.382802 5.576248 4.349342 0.000000 8.763279 7.086065 4.596621 5.021935 4.084556 3.870787 2.805139 4.902669 2.101181 4.106121 6.102230 4.424213 3.044396 2.199523 4.129415 1.105214 4.873734 3.359825 6.669246 5.778263 7.362262 6.601032 2.339227 3.769918 3.099029 2.559650 4.962692 3.974065 1.783559 0.000000 4.993340 5.053417 6.141216 4.395409 3.245472 6.748092 4.436683 1.020278 5.104685 4.911614 2.537762 5.468100 3.141143 5.561209 2.151371 5.733969 2.092238 5.722540 4.001827 6.419561 4.811161 6.130912 3.520834 3.106514 5.816465 6.469911 2.330643 2.938154 6.799549 5.785466 0.000000 7.111723 4.849539 5.489921 5.349040 1.900386 3.243411 3.355602 3.367256 1.030271 4.713699 4.181775 2.454810 2.860718 3.160333 2.976904 2.180219 2.945014 2.081780 4.670418 3.908723 5.682493 4.679613 2.172564 3.837982 3.507509 4.116598 4.016305 2.480857 2.987854 2.414719 4.380294 0.000000 2.831895 5.155348 8.256564 6.636620 3.252009 7.711818 6.293872 2.556026 5.973636 7.031411 1.022207 5.873747 4.894319 7.183382 4.020182 6.908258 2.104693 6.512807 2.132584 6.729099 2.792771 6.611599 4.805241 4.956604 7.473568 8.149289 4.501459 4.439581 7.911052 6.838758 2.313196 5.033382 0.000000 7.003683 3.017542 6.818738 6.637459 2.128925 3.252493 4.942093 3.826692 2.477651 6.106943 4.048201 1.026285 4.424278 4.711002 3.749608 3.932420 3.116029 2.094761 4.266111 2.155575 5.625585 2.936788 4.042643 5.406150 4.584741 5.755357 4.611226 2.882849 4.437925 4.460490 4.758203 2.154382 4.920996 0.000000 3.803315 4.945438 8.892547 7.910739 2.324436 6.616669 6.659875 3.896923 4.925188 7.822648 2.075836 4.558495 5.461984 6.984675 4.920767 6.104133 2.521322 5.354030 1.105935 5.456246 2.160579 5.971229 4.838732 5.938962 7.296784 7.953647 5.841717 4.813290 6.863489 5.993751 4.422013 3.967779 2.989294 3.554940 0.000000 2.999847 4.784504 9.823924 8.601762 3.528138 7.755338 7.715414 4.327621 6.291606 8.708346 2.123221 5.526831 6.449509 8.204885 5.571332 7.528676 3.178576 6.530433 1.106737 6.117969 2.168233 6.261005 6.062503 6.823328 8.392573 9.231946 6.269171 5.524556 8.333315 7.525745 4.527143 5.366107 2.541199 4.529309 1.787611 0.000000 8.717845 3.023012 8.505433 8.671095 4.540433 3.758367 6.999744 6.091030 4.392630 8.037758 6.063011 2.112230 6.748177 6.469869 5.950406 5.724653 5.402785 3.300225 5.974334 1.105742 7.375446 2.171721 6.453390 7.775009 6.021965 7.426538 6.604597 4.939063 5.833103 6.441457 6.920248 4.454998 6.867363 2.495783 5.262492 5.840834 0.000000 9.888965 3.805248 7.447168 8.040456 5.089470 2.394034 6.295158 6.378004 3.908061 7.223776 6.952117 2.073883 6.424966 5.507335 5.815392 4.952320 5.994300 2.537162 7.140287 1.107559 8.538084 2.143857 6.249321 7.513220 4.869910 6.346170 6.363634 4.720899 4.847174 5.864921 7.261395 4.369928 7.737298 3.002410 6.412124 7.185318 1.794024 0.000000 2.433454 7.127034 10.967650 9.693029 4.695034 9.121709 8.714860 5.691397 7.300298 9.803194 3.447659 7.090533 7.375431 9.207160 6.959989 8.326476 4.505056 7.857570 2.191125 7.921101 1.099756 8.378935 6.739640 7.563516 9.648756 10.100646 7.783471 7.098650 9.110132 8.000670 5.866449 6.306898 3.804275 6.094094 2.543892 2.500872 7.593421 8.888319 0.000000 2.433578 7.168094 9.622244 8.251001 3.946466 8.543881 7.387285 4.595356 6.459794 8.421804 2.757611 6.780876 6.002776 8.026203 5.827359 7.266671 3.604083 7.277305 2.199772 7.855902 1.099320 8.301576 5.371051 6.035259 8.600903 8.843578 6.650864 6.174571 8.149244 6.813206 4.744855 5.437389 3.092620 5.796552 2.557250 3.104212 7.772774 8.767722 1.817361 0.000000 9.245001 2.436237 6.491032 6.693304 4.850037 3.418083 5.576546 5.192362 4.346098 6.163482 6.203206 2.771898 5.616060 5.288675 4.568941 5.336388 5.249030 3.295858 6.805594 2.198692 8.298482 1.099403 5.846385 6.580897 4.509640 6.245423 4.744625 3.542927 5.627804 6.284212 5.859769 4.599231 6.722654 3.277445 6.426754 6.775116 3.103362 2.529263 8.875308 8.588456 0.000000 9.708730 2.434188 8.287899 8.473027 5.760005 4.459658 7.289488 6.458398 5.566202 7.959118 6.929583 3.459656 7.213855 6.915606 6.113858 6.716865 6.228615 4.365322 7.221406 2.201093 8.739099 1.100788 7.302174 8.186824 6.164414 7.865715 6.366469 5.096036 6.887187 7.627242 7.096032 5.744354 7.478642 3.925462 6.809662 6.951618 2.509731 2.528881 9.134251 9.203525 1.816519 0.000000 C10H20Cl2N6O4 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 0 0 0 339.0507999999998 AuxInfo=1/0/N:21,22,19,20,15,16,13,14,17,18,1,2,11,12,8,9,7,10,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)/CRV:9.3,10.3,19.1,20.1,21.1,22.1/rA:42ClClO1O1O1O1NNNNNNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4s7;;;s7;s7;s8s13;s9s14;s5s8s11;s6s9s12;s11;s12;s1s19;s2s20;s13;s13;s14;s14;s15;s15;s16;s16;s8;s9;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2319294 0.1305592 0.0997623 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= 16290 NPrTT= 80720 LenC2= 13601 LenP2D= 41262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.69D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 262 262 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1940.55100187355 -1940.59276439911 -0.041762525564 -1940.63869749391 -0.045933094801 -1937.99162292607 2.647074567847 -1941.02088273707 -3.029259811001 -1940.81259530874 0.208287428324 -1941.05504597530 -0.242450666559 -1941.12527777143 -0.070231796128 -1941.13311277189 -0.007835000464 -1941.13631657324 -0.003203801342 -1941.13687050295 -0.000553929713 -1941.13690119488 -0.000030691935 -1941.13694347492 -0.000042280034 -1941.13694383771 -0.000000362789 -1941.13694145344 0.000002384263 -1941.13694473466 -0.000003281216 -1941.13694519396 -0.000000459297 -1941.13694521594 -0.000000021988 -1941.13694521612 -0.000000000180 -1941.13694521610 0.000000000022 -1941.13694521618 -0.000000000075 -1941.13694522 21 1.933983892224e+03 -9.008008584379e+03 2.915927796487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250930 IEndB= 250930 NGot= 402653184 MDV= 402495347 LenX= 402495347 LenY= 402418730 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652484 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= 730000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.47D+02 6.26D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 3.96D+02 5.91D+00. 126 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.03D+00 1.08D-01. 126 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 5.21D-04 2.08D-03. 89 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 6.31D-08 2.73D-05. 10 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 5.76D-12 2.08D-07. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.62D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 605 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.752 -0.441 177.136 -11.665 -19.896 153.573 408.672 28.852 285.064 -32.920 -65.013 281.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5851.100S 2018-02-27T15:38:02.000+01:00 -100.71032 -100.69011 -18.78587 -18.78467 -18.76301 -18.71714 -14.22031 -14.08378 -14.05570 -14.05482 -14.00944 -14.00733 -10.06034 -10.01300 -9.98274 -9.97143 -9.96134 -9.95966 -9.95943 -9.94879 -9.94836 -9.94338 -9.18898 -9.16873 -7.01451 -7.00145 -7.00086 -6.99413 -6.98115 -6.98085 -1.11120 -0.98916 -0.94611 -0.94479 -0.89710 -0.88482 -0.86565 -0.84409 -0.82761 -0.79033 -0.76563 -0.72734 -0.71003 -0.69740 -0.67097 -0.63975 -0.61505 -0.59314 -0.57240 -0.56809 -0.55474 -0.53307 -0.51962 -0.51066 -0.49394 -0.49201 -0.47829 -0.46847 -0.45783 -0.44768 -0.43223 -0.42966 -0.42743 -0.42001 -0.41132 -0.40857 -0.40486 -0.40213 -0.39164 -0.38746 -0.38488 -0.37319 -0.36749 -0.36012 -0.35275 -0.34954 -0.34285 -0.33654 -0.33383 -0.32187 -0.28186 -0.27578 -0.26243 -0.26016 -0.25705 -0.25640 -0.25371 -0.25317 -0.24525 -0.22848 -0.22595 -0.20815 -0.20698 -0.19807 -0.09500 -0.05403 -0.03343 -0.02828 0.01228 0.01452 0.03521 0.05783 0.06067 0.06947 0.07489 0.07886 0.08566 0.08831 0.10236 0.10597 0.10839 0.11143 0.11533 0.12071 0.12648 0.13305 0.13567 0.14011 0.14847 0.15443 0.15548 0.15819 0.16173 0.16476 0.17088 0.17882 0.18712 0.18889 0.19235 0.20082 0.20651 0.21980 0.22854 0.23081 0.23910 0.24490 0.24742 0.25299 0.25567 0.26836 0.27325 0.28277 0.28592 0.29553 0.30037 0.30774 0.31411 0.31929 0.32218 0.33215 0.34168 0.34856 0.35293 0.35989 0.36584 0.37530 0.38241 0.39249 0.39624 0.40372 0.40956 0.41360 0.43243 0.44718 0.45708 0.47339 0.48526 0.49450 0.50514 0.51557 0.52246 0.54326 0.55374 0.56991 0.57530 0.59003 0.59613 0.59769 0.61089 0.62067 0.62982 0.66026 0.67156 0.67853 0.68610 0.69001 0.69500 0.70689 0.71459 0.72336 0.73301 0.74287 0.76294 0.76486 0.78048 0.79001 0.79499 0.81823 0.82484 0.82958 0.83326 0.84525 0.86228 0.87288 0.87985 0.88498 0.90460 0.91818 0.92977 0.94695 0.95798 0.96615 0.96872 1.00447 1.01801 1.04149 1.04609 1.05681 1.06503 1.07688 1.08920 1.09281 1.10100 1.11274 1.11750 1.13398 1.14378 1.16056 1.16950 1.17900 1.18911 1.23787 1.24521 1.25525 1.30323 1.32310 1.34622 1.41520 1.45172 1.45274 1.48551 1.53827 1.64523 1.69315 1.72051 1.79943 5.88000 5.89128 5.90241 5.90382 5.92130 5.92623 8.62101 8.63978 22.33939 22.38314 22.45419 22.47442 22.48675 22.51775 22.57260 22.59569 22.60324 22.61484 31.20810 31.43347 31.45589 31.47451 31.50646 31.52557 41.48011 41.53155 41.57402 41.58396 217.49173 217.51000 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 40 41 42 Cl Cl O O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.072962 -0.097415 -0.212886 -0.242368 -0.386971 -0.321028 -0.020845 -0.371451 -0.413726 0.119655 -0.388219 -0.416306 -0.376484 -0.332053 -0.405812 -0.441839 0.366342 0.272932 -0.325526 -0.343067 -0.555839 -0.539977 0.247489 0.263885 0.287779 0.254422 0.267842 0.261317 0.263205 0.227757 0.305980 0.357056 0.307893 0.349978 0.266187 0.252613 0.237619 0.262606 0.272719 0.276661 0.280053 0.262782 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 Cl Cl O O O O N N N N N N C C C C C C C C C C -0.072962 -0.097415 -0.212886 -0.242368 -0.386971 -0.321028 -0.020845 -0.065472 -0.056669 0.119655 -0.080325 -0.066328 0.134890 0.210148 0.123347 0.049124 0.366342 0.272932 0.193274 0.157158 -0.006459 0.002858 0.00000 -2.64844258e+00 1.73556461e-01 -7.77323400e-01 2.34752264e+02 -4.41417523e-01 1.77135838e+02 -1.16651931e+01 -1.98962345e+01 1.53572845e+02 -12.0313 -4.7768 -0.0016 0.0003 0.0008 5.7993 8.1306 11.9797 24.9190 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.2717 11.4786 24.5098 29.2644 36.3138 53.9407 67.3047 78.7478 84.6283 87.6490 90.0594 108.8991 111.0183 117.6702 131.8556 163.7882 187.7672 213.5154 223.1054 251.4773 270.1717 288.5093 298.6471 320.4119 346.3771 350.4286 390.9605 398.8760 427.7619 455.6812 481.3554 508.3790 527.1646 563.7076 584.6965 590.9958 598.0712 602.2838 640.6891 669.8258 671.9393 680.1787 713.7493 717.9547 741.9064 773.3392 789.1172 830.9375 839.3859 871.3863 916.4714 937.4837 950.8000 969.1664 984.8067 990.6571 1008.8465 1028.5632 1030.4826 1081.9190 1087.3588 1097.1478 1128.1541 1154.2261 1156.2547 1169.5848 1190.8305 1197.1900 1211.9413 1226.1971 1235.2850 1240.9805 1257.0002 1260.0837 1284.2721 1299.2301 1303.6398 1304.9648 1315.6342 1328.3733 1351.1441 1367.6215 1368.2530 1368.9874 1371.6553 1394.8206 1431.1967 1438.2934 1441.0434 1444.4418 1450.4448 1457.9237 1466.7695 1478.0448 1483.4248 1508.0739 1536.5206 1549.8066 1598.8738 1650.0042 2994.8477 2998.3330 3000.2601 3009.3917 3030.1025 3047.8158 3052.8323 3057.8331 3058.6470 3061.9052 3069.3188 3071.8304 3094.7076 3120.3353 3149.9057 3155.5591 3376.4943 3472.5929 3539.4242 3560.2425 11.7145 10.8540 5.3622 7.6750 6.0160 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