Gaussian 09 GINC-KIMIK2065 CBGUSER 000256804 EM64L-G09RevD.01 23-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 373.96599999999984 0 1 AuxInfo=1/0/N:17,18,19,20,21,22,11,12,13,14,15,16,1,2,3,4,9,10,7,8,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,11.3,12.3,21.1,22.1/rA:42ClClClClO1O1NNNNCCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7;s8;s8;s5s7s9;s6s8s10;s1s11;s2s12;s3s13;s4s14;s9;s10s21;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s9;s10;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-509.inp" -scrdir="/scratch/" chk=000256804.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 000256804 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 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 18 18 19 19 20 20 21 21 22 17 18 19 20 15 16 11 12 15 13 14 16 15 21 39 16 22 40 17 23 24 18 25 26 19 27 28 20 29 30 31 32 33 34 35 36 37 38 22 41 42 1.7847 1.7893 1.7847 1.7893 1.2222 1.2222 1.478 1.4893 1.4184 1.478 1.4893 1.4184 1.4159 1.426 1.0167 1.4159 1.426 1.0167 1.5331 1.1172 1.1158 1.5314 1.112 1.1209 1.5331 1.1172 1.1158 1.5314 1.112 1.1209 1.1074 1.1068 1.1083 1.1049 1.1074 1.1068 1.1083 1.1049 1.3494 1.0987 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 13 13 14 15 15 21 16 16 22 7 7 7 17 17 23 7 7 7 18 18 25 8 8 8 19 19 27 8 8 8 20 20 29 5 5 7 6 6 8 1 1 1 11 11 31 2 2 2 12 12 33 3 3 3 13 13 35 4 4 4 14 14 37 9 9 22 10 10 21 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 15 15 14 16 16 21 39 39 22 40 40 17 23 24 23 24 24 18 25 26 25 26 26 19 27 28 27 28 28 20 29 30 29 30 30 7 9 9 8 10 10 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 22 41 41 21 42 42 117.0957 123.4021 116.667 117.0963 123.4035 116.6675 118.7042 121.8681 118.1664 118.7042 121.8687 118.1665 111.9352 108.9653 109.7275 110.108 110.6854 105.189 108.6833 110.5618 110.0725 111.1153 109.6826 106.7143 111.9348 108.9654 109.7279 110.1077 110.6856 105.1889 108.6839 110.5614 110.0723 111.1152 109.6824 106.7146 120.9826 121.8368 117.1723 120.9824 121.8366 117.1728 107.897 108.1802 108.1759 112.6436 112.2208 107.5692 107.814 108.1471 108.0486 111.6312 112.7494 108.2952 107.8972 108.1801 108.1758 112.6438 112.2208 107.5691 107.814 108.1472 108.0487 111.6311 112.7493 108.2952 120.9138 114.6433 124.427 120.9138 114.6433 124.427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 21 21 39 39 15 15 39 39 22 22 40 40 16 16 40 40 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 41 41 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 21 21 21 21 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 17 23 24 17 23 24 18 25 26 18 25 26 5 9 5 9 19 27 28 19 27 28 20 29 30 20 29 30 6 10 6 10 5 7 5 7 22 41 22 41 6 8 6 8 21 42 21 42 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 3 35 36 3 35 36 3 35 36 4 37 38 4 37 38 4 37 38 10 42 10 42 87.1487 -34.876 -149.5558 -73.1161 164.8592 50.1793 97.6454 -24.5635 -142.2155 -100.7429 137.0483 19.3963 168.0938 -12.934 7.7512 -173.2766 87.1513 -34.873 -149.5529 -73.1221 164.8536 50.1737 97.6457 -24.5632 -142.2152 -100.7343 137.0567 19.4047 168.1004 -12.9267 7.7492 -173.2779 5.1668 -173.7961 172.0985 -6.8643 172.6131 -8.7719 5.1943 -176.1907 5.1643 -173.7992 172.0997 -6.8638 172.6177 -8.7672 5.1953 -176.1897 176.984 57.6455 -63.9368 -61.6479 179.0136 57.4313 54.2309 -65.1076 173.3101 -172.9109 68.4458 -53.7265 -51.0387 -169.682 68.1457 66.7083 -51.935 -174.1073 176.9826 57.6439 -63.9383 -61.6496 179.0117 57.4296 54.2291 -65.1096 173.3082 -172.9099 68.4468 -53.7255 -51.0378 -169.6811 68.1467 66.7094 -51.9339 -174.1062 176.4504 -2.0235 -2.0234 179.5027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 252 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= 17766 NPrTT= 85596 LenC2= 12539 LenP2D= 36963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.04D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00293 0.00329 0.00351 0.00354 0.00449 0.00511 0.00660 0.00663 0.00814 0.01026 0.01317 0.01348 0.01417 0.01439 0.01449 0.01482 0.01514 0.01947 0.02126 0.02206 0.02699 0.04161 0.04317 0.04341 0.04681 0.05073 0.05267 0.05392 0.05400 0.05439 0.05440 0.05452 0.05483 0.05537 0.05724 0.05733 0.05820 0.05825 0.08985 0.09171 0.09174 0.09250 0.12539 0.12561 0.12725 0.12945 0.15449 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16022 0.16042 0.16064 0.16259 0.20507 0.21417 0.21870 0.21976 0.22000 0.22000 0.22033 0.22102 0.22190 0.22260 0.22326 0.22455 0.24091 0.24821 0.24990 0.24993 0.25000 0.25003 0.25048 0.26330 0.26979 0.27198 0.27363 0.29142 0.29295 0.29400 0.29567 0.31470 0.31636 0.31853 0.31998 0.32115 0.32173 0.32386 0.32462 0.32779 0.32798 0.32881 0.32882 0.32946 0.32954 0.33146 0.33159 0.33392 0.33528 0.33821 0.33962 0.34803 0.34994 0.38205 0.41571 0.41797 0.42707 0.43086 0.43276 0.44706 0.44871 0.50742 0.55653 0.91503 0.94421 RFO step: Lambda=-2.61898959D-08. 1 2 0.00140807 0.00000074 0.00000039 0.00000001 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 3.56697 3.56857 3.56697 3.56857 2.40097 2.40097 2.78480 2.79932 2.66008 2.78480 2.79932 2.66008 2.65072 2.67268 1.92756 2.65072 2.67268 1.92756 2.91366 2.08575 2.09128 2.90571 2.08644 2.08255 2.91366 2.08575 2.09128 2.90571 2.08644 2.08255 2.07923 2.07839 2.07601 2.07994 2.07923 2.07839 2.07601 2.07994 2.57266 2.06796 2.06796 2.07344 2.17176 2.03759 2.07344 2.17176 2.03760 2.10624 2.11518 2.06170 2.10624 2.11518 2.06170 1.93974 1.90086 1.94628 1.90391 1.92550 1.84458 1.92917 1.90120 1.90693 1.92242 1.90630 1.89747 1.93974 1.90086 1.94628 1.90391 1.92550 1.84458 1.92917 1.90120 1.90693 1.92242 1.90630 1.89747 2.12425 2.12606 2.03288 2.12425 2.12606 2.03288 1.90540 1.85050 1.85207 1.97004 1.95561 1.92328 1.90192 1.85394 1.84588 1.94424 1.96698 1.94416 1.90540 1.85050 1.85207 1.97005 1.95561 1.92328 1.90192 1.85394 1.84588 1.94424 1.96698 1.94416 2.15121 1.96965 2.16232 2.15121 1.96965 2.16232 1.63731 -0.46061 -2.48952 -1.47314 2.71213 0.68322 1.70206 -0.41240 -2.48293 -1.46830 2.70042 0.62990 -3.13815 0.00236 0.03401 -3.10866 1.63729 -0.46063 -2.48953 -1.47318 2.71209 0.68318 1.70205 -0.41242 -2.48294 -1.46829 2.70043 0.62991 -3.13803 0.00226 0.03410 -3.10879 0.00682 -3.13369 3.13508 -0.00544 3.12464 -0.01961 -0.00402 3.13492 0.00672 -3.13357 3.13495 -0.00534 3.12462 -0.01963 -0.00401 3.13493 3.11470 1.06149 -1.12208 -1.07237 -3.12558 0.97403 0.94651 -1.10670 2.99291 -3.06109 1.18231 -1.01775 -0.95926 -2.99905 1.08408 1.12353 -0.91627 -3.11632 3.11470 1.06149 -1.12209 -1.07238 -3.12559 0.97403 0.94651 -1.10670 2.99291 -3.06108 1.18231 -1.01774 -0.95926 -2.99905 1.08408 1.12353 -0.91626 -3.11632 3.12947 -0.00918 -0.00919 3.13535 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 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-0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00013 0.00007 0.00007 -0.00014 0.00008 0.00006 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00004 0.00002 -0.00003 -0.00006 0.00001 0.00001 -0.00005 0.00003 -0.00006 0.00004 0.00004 0.00001 0.00004 0.00002 -0.00003 -0.00005 0.00001 0.00001 -0.00005 0.00003 -0.00006 0.00004 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00008 -0.00005 0.00001 0.00015 0.00000 -0.00005 0.00003 -0.00002 -0.00004 0.00000 0.00007 -0.00006 -0.00008 -0.00005 0.00001 0.00015 0.00000 -0.00004 0.00003 -0.00002 -0.00004 0.00000 0.00008 -0.00006 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00021 -0.00017 -0.00018 -0.00047 -0.00044 -0.00044 -0.00113 -0.00117 -0.00115 -0.00089 -0.00092 -0.00091 0.00073 0.00019 0.00047 -0.00006 -0.00016 -0.00014 -0.00014 -0.00033 -0.00031 -0.00031 -0.00111 -0.00114 -0.00113 -0.00095 -0.00098 -0.00097 0.00029 0.00059 0.00012 0.00043 0.00002 0.00055 0.00028 0.00081 0.00022 0.00014 -0.00004 -0.00011 0.00042 0.00012 0.00078 0.00048 0.00028 0.00022 -0.00007 -0.00013 0.00052 0.00054 0.00048 0.00054 0.00056 0.00050 0.00052 0.00054 0.00048 0.00009 0.00009 0.00011 0.00011 0.00012 0.00013 0.00017 0.00017 0.00019 0.00055 0.00057 0.00051 0.00057 0.00059 0.00053 0.00055 0.00057 0.00051 0.00008 0.00008 0.00010 0.00011 0.00011 0.00013 0.00016 0.00016 0.00018 0.00021 0.00028 0.00029 0.00036 3.56699 3.56860 3.56699 3.56860 2.40094 2.40094 2.78483 2.79935 2.66007 2.78483 2.79935 2.66007 2.65071 2.67270 1.92756 2.65071 2.67270 1.92756 2.91360 2.08576 2.09127 2.90568 2.08643 2.08256 2.91359 2.08576 2.09127 2.90568 2.08643 2.08256 2.07924 2.07839 2.07602 2.07995 2.07924 2.07840 2.07602 2.07995 2.57266 2.06796 2.06796 2.07331 2.17183 2.03766 2.07330 2.17184 2.03766 2.10622 2.11520 2.06170 2.10622 2.11520 2.06170 1.93979 1.90088 1.94625 1.90385 1.92551 1.84459 1.92912 1.90122 1.90687 1.92246 1.90634 1.89747 1.93979 1.90088 1.94626 1.90386 1.92551 1.84458 1.92912 1.90122 1.90687 1.92246 1.90634 1.89747 2.12426 2.12604 2.03288 2.12426 2.12604 2.03289 1.90533 1.85045 1.85208 1.97020 1.95561 1.92324 1.90195 1.85392 1.84584 1.94424 1.96705 1.94410 1.90533 1.85045 1.85208 1.97019 1.95561 1.92324 1.90195 1.85392 1.84584 1.94424 1.96705 1.94410 2.15119 1.96965 2.16234 2.15119 1.96965 2.16234 1.63710 -0.46079 -2.48970 -1.47361 2.71169 0.68278 1.70093 -0.41357 -2.48408 -1.46919 2.69950 0.62899 -3.13743 0.00256 0.03448 -3.10873 1.63713 -0.46076 -2.48967 -1.47351 2.71178 0.68288 1.70094 -0.41356 -2.48407 -1.46924 2.69944 0.62894 -3.13775 0.00285 0.03422 -3.10836 0.00684 -3.13314 3.13536 -0.00462 3.12485 -0.01946 -0.00406 3.13481 0.00714 -3.13346 3.13573 -0.00486 3.12490 -0.01940 -0.00408 3.13480 3.11522 1.06203 -1.12160 -1.07183 -3.12502 0.97453 0.94703 -1.10615 2.99340 -3.06100 1.18240 -1.01764 -0.95915 -2.99894 1.08421 1.12370 -0.91610 -3.11613 3.11525 1.06206 -1.12158 -1.07181 -3.12500 0.97455 0.94706 -1.10613 2.99342 -3.06100 1.18239 -1.01765 -0.95915 -2.99894 1.08421 1.12369 -0.91610 -3.11614 3.12968 -0.00891 -0.00890 3.13571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000008 0.006668 0.001408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.249148e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 18 18 19 19 20 20 21 21 22 17 18 19 20 15 16 11 12 15 13 14 16 15 21 39 16 22 40 17 23 24 18 25 26 19 27 28 20 29 30 31 32 33 34 35 36 37 38 22 41 42 1.8876 1.8884 1.8876 1.8884 1.2705 1.2705 1.4737 1.4813 1.4077 1.4737 1.4813 1.4077 1.4027 1.4143 1.02 1.4027 1.4143 1.02 1.5418 1.1037 1.1067 1.5376 1.1041 1.102 1.5418 1.1037 1.1067 1.5376 1.1041 1.102 1.1003 1.0998 1.0986 1.1007 1.1003 1.0998 1.0986 1.1007 1.3614 1.0943 1.0943 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 13 13 14 15 15 21 16 16 22 7 7 7 17 17 23 7 7 7 18 18 25 8 8 8 19 19 27 8 8 8 20 20 29 5 5 7 6 6 8 1 1 1 11 11 31 2 2 2 12 12 33 3 3 3 13 13 35 4 4 4 14 14 37 9 9 22 10 10 21 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 15 15 14 16 16 21 39 39 22 40 40 17 23 24 23 24 24 18 25 26 25 26 26 19 27 28 27 28 28 20 29 30 29 30 30 7 9 9 8 10 10 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 22 41 41 21 42 42 118.7993 124.4327 116.7455 118.7993 124.4326 116.7456 120.6786 121.1906 118.1265 120.6786 121.1906 118.1265 111.139 108.9115 111.5138 109.086 110.323 105.6865 110.5334 108.9305 109.259 110.1467 109.223 108.7169 111.1391 108.9115 111.5137 109.0859 110.3231 105.6865 110.5333 108.9305 109.2589 110.1467 109.223 108.717 121.7104 121.8143 116.4753 121.7105 121.8143 116.4752 109.1716 106.0258 106.1157 112.8752 112.0482 110.1961 108.9718 106.2229 105.7613 111.3966 112.6995 111.3922 109.1716 106.0257 106.1157 112.8754 112.0482 110.196 108.9718 106.2229 105.7613 111.3966 112.6995 111.3922 123.2551 112.8529 123.8919 123.2551 112.8529 123.8918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 21 21 39 39 15 15 39 39 22 22 40 40 16 16 40 40 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 41 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 21 21 21 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 17 23 24 17 23 24 18 25 26 18 25 26 5 9 5 9 19 27 28 19 27 28 20 29 30 20 29 30 6 10 6 10 5 7 5 7 22 41 22 41 6 8 6 8 21 42 21 42 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 3 35 36 3 35 36 3 35 36 4 37 38 4 37 38 4 37 38 10 42 10 93.8107 -26.3912 -142.6389 -84.4044 155.3936 39.1459 97.521 -23.6291 -142.2611 -84.1274 154.7225 36.0904 -179.8029 0.1354 1.9485 -178.1132 93.8099 -26.392 -142.6397 -84.4068 155.3914 39.1436 97.5202 -23.6299 -142.262 -84.1268 154.7231 36.091 -179.796 0.1295 1.9539 -178.1206 0.3909 -179.5473 179.6267 -0.3116 179.0284 -1.1234 -0.2303 179.6179 0.3849 -179.5406 179.6193 -0.3062 179.0274 -1.1245 -0.23 179.6181 178.4591 60.8189 -64.2907 -61.4424 -179.0826 55.8078 54.2311 -63.4091 171.4813 -175.3873 67.7411 -58.3126 -54.9616 -171.8332 62.1131 64.3734 -52.4982 -178.552 178.4589 60.8187 -64.2909 -61.4426 -179.0828 55.8076 54.231 -63.4093 171.4811 -175.3871 67.7412 -58.3125 -54.9614 -171.8331 62.1132 64.3736 -52.4981 -178.5518 179.3052 -0.5261 -0.5263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 373.96599999999984 AuxInfo=1/0/N:17,18,19,20,21,22,11,12,13,14,15,16,1,2,3,4,9,10,7,8,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,11.3,12.3,21.1,22.1/rA:42ClClClClO1O1NNNNCCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7;s8;s8;s5s7s9;s6s8s10;s1s11;s2s12;s3s13;s4s14;s9;s10s21;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s9;s10;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.031288 0.000000 11.504647 12.697614 0.000000 12.697555 15.445272 7.031350 0.000000 5.936478 4.816959 7.952953 11.120478 0.000000 7.952966 11.120484 5.936551 4.816889 6.845051 0.000000 4.043514 4.024242 9.745383 11.969916 2.300059 7.366255 0.000000 9.745357 11.969982 4.043518 4.024244 7.366279 2.300053 8.499916 0.000000 4.639417 6.246841 7.655116 9.636049 2.307409 5.016753 2.418826 6.111769 0.000000 7.655095 9.636083 4.639457 6.246814 5.016755 2.307408 6.111757 2.418832 3.728701 0.000000 2.686434 4.836136 10.462530 12.091292 3.651936 7.375462 1.477973 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8.946131 2.372720 4.852592 3.960093 5.042370 2.097618 2.760863 4.846318 4.914165 5.004166 6.461429 2.562755 4.153721 5.351989 5.427173 5.178384 7.111164 1.094317 2.170813 5.806514 4.682464 5.852585 4.725783 6.007478 4.332941 7.104583 6.684057 4.753084 5.942201 4.863553 5.901089 4.438752 6.130496 6.858178 7.170080 3.003928 2.543596 0.000000 5.844600 8.946214 6.826340 7.031588 4.852592 2.372722 5.042373 3.960092 2.760862 2.097618 5.004176 6.461429 4.846314 4.914171 4.153720 2.562756 5.178214 7.111275 5.352093 5.427098 2.170813 1.094317 6.007536 4.333049 7.104552 6.684002 5.806481 4.682400 5.852613 4.725832 4.438474 6.130284 6.858321 7.170249 4.753244 5.942343 4.863446 5.900981 2.543596 3.003928 3.156974 0.000000 0.2281631 0.0521721 0.0454922 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 255 255 255 255 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 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= 17766 NPrTT= 85596 LenC2= 12540 LenP2D= 36862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.97D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 255 255 255 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2677.19098965721 -2677.02694121889 0.164048438323 -2677.43758663630 -0.410645417411 -2677.44871273711 -0.011126100804 -2677.56165411260 -0.112941375492 -2677.56342429650 -0.001770183902 -2677.56370900603 -0.000284709527 -2677.56376712804 -0.000058122010 -2677.56386195325 -0.000094825209 -2677.56386290018 -0.000000946930 -2677.56386269515 0.000000205027 -2677.56386326458 -0.000000569427 -2677.56386334719 -0.000000082613 -2677.56386334832 -0.000000001131 -2677.56386334848 -0.000000000156 -2677.56386334849 -0.000000000012 -2677.56386335 16 2.669132636937e+03 -1.073845083695e+04 3.185502251919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 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. -6.29306245e-05 2.17587412e-06 -1.18626431e-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 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002871564 0.037950898 -0.009842439 0.033724970 -0.017834098 0.003372881 -0.002871198 -0.037951269 -0.009840203 -0.033725168 0.017834382 0.003373951 -0.006264706 -0.064447770 0.003623368 0.006264557 0.064449232 0.003625760 0.001887229 0.001505942 -0.010592764 -0.001887580 -0.001509152 -0.010589107 0.003903588 -0.013178764 0.005352613 -0.003904899 0.013179773 0.005352123 -0.001733215 -0.004506970 0.013051586 -0.009381138 -0.003794979 -0.003992340 0.001734187 0.004509530 0.013048113 0.009382358 0.003794360 -0.003994445 0.005868388 0.059974844 -0.002005247 -0.005868632 -0.059977058 -0.002008683 -0.002603289 -0.031147501 -0.002415857 -0.025605324 0.010847362 0.005540146 0.002603860 0.031147736 -0.002415870 0.025606666 -0.010847009 0.005539635 0.016194243 0.004214223 -0.002602371 -0.016194809 -0.004214997 -0.002601340 -0.006414508 -0.002771885 -0.003782968 0.003848980 -0.000778029 -0.004025992 -0.002770042 0.001630375 0.004279572 -0.000160121 0.010213522 0.005272637 0.006414117 0.002771677 -0.003783036 -0.003848586 0.000778908 -0.004026607 0.002770916 -0.001629892 0.004279493 0.000159748 -0.010212654 0.005272716 0.002071645 0.001133411 0.004061464 -0.001293325 0.001101766 0.003735126 0.001789359 0.002354152 -0.004864443 -0.000093041 -0.000537437 -0.003176389 -0.002072164 -0.001133425 0.004062553 0.001293246 -0.001101279 0.003735256 -0.001789924 -0.002354592 -0.004864202 0.000092664 0.000537088 -0.003176396 0.000685350 0.002802444 -0.000894595 -0.000685846 -0.002803346 -0.000894893 0.001889114 0.004226649 -0.000094134 -0.001889235 -0.004226167 -0.000094672 0.064449232 0.014876627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2677.58997952969 -2677.58999517189 -0.000015642195 -2677.58999451217 0.000000659712 -2677.58999535233 -0.000000840159 -2677.58999538824 -0.000000035905 -2677.58999539277 -0.000000004528 -2677.58999539323 -0.000000000467 -2677.58999539334 -0.000000000104 -2677.58999539 8 2.668455820269e+03 -1.069359639218e+04 3.163343015779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 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 V V V V V V V V -100.708403 -100.708402 -100.692510 -100.692510 -18.746294 -18.746294 -14.059352 -14.059350 -14.058691 -14.058688 -10.044305 -10.044305 -9.981530 -9.981530 -9.980522 -9.980522 -9.962884 -9.962883 -9.960002 -9.960001 -9.952501 -9.952012 -9.186979 -9.186979 -9.171136 -9.171134 -7.012790 -7.012790 -6.999134 -6.999134 -6.998865 -6.998865 -6.996881 -6.996881 -6.983348 -6.983348 -6.983028 -6.983028 -0.980583 -0.979902 -0.888081 -0.887195 -0.878161 -0.866289 -0.794073 -0.794072 -0.776459 -0.775833 -0.717613 -0.708453 -0.707401 -0.682068 -0.662556 -0.614764 -0.605275 -0.599584 -0.587638 -0.577285 -0.558575 -0.557909 -0.519540 -0.509824 -0.481645 -0.475528 -0.460315 -0.449992 -0.444557 -0.443885 -0.435620 -0.430751 -0.429712 -0.424745 -0.396619 -0.393251 -0.387520 -0.385204 -0.381789 -0.378872 -0.378336 -0.372739 -0.367199 -0.363332 -0.361144 -0.354210 -0.352937 -0.342524 -0.342451 -0.317125 -0.279546 -0.277336 -0.274448 -0.272874 -0.271997 -0.262505 -0.262070 -0.257019 -0.256874 -0.235847 -0.232882 -0.228666 -0.228436 -0.183236 -0.054977 -0.052121 -0.049249 -0.032939 -0.027190 -0.004480 0.009349 0.016880 0.028635 0.058290 0.058824 0.072679 0.073723 0.075629 0.082100 0.083388 0.088578 0.094081 0.096511 0.099206 0.106318 0.118305 0.122558 0.134150 0.134945 0.143108 0.143937 0.156245 0.156866 0.160860 0.168415 0.168726 0.187050 0.190241 0.191686 0.192912 0.196536 0.199192 0.218883 0.219145 0.227445 0.229917 0.235567 0.242344 0.246776 0.249665 0.264535 0.267335 0.274243 0.275786 0.282092 0.286825 0.291632 0.298073 0.299911 0.316754 0.322767 0.324672 0.337971 0.343437 0.354089 0.357295 0.372108 0.375253 0.376452 0.380804 0.388054 0.402901 0.405430 0.410124 0.411858 0.426321 0.436898 0.464078 0.466278 0.474195 0.490845 0.492780 0.498305 0.506295 0.529311 0.531439 0.578207 0.581354 0.591416 0.626308 0.626825 0.626896 0.633362 0.663392 0.666914 0.690170 0.692038 0.696246 0.705859 0.707580 0.712021 0.713862 0.727586 0.731938 0.732296 0.744339 0.762710 0.768413 0.773638 0.779576 0.781496 0.812658 0.816964 0.824269 0.847656 0.860852 0.863623 0.883694 0.886432 0.896101 0.915664 0.919890 0.925715 0.935427 0.935700 0.954709 0.975380 0.986785 1.007487 1.012954 1.024619 1.045604 1.061552 1.064357 1.079359 1.082101 1.086339 1.104735 1.123699 1.125410 1.130129 1.130618 1.152480 1.160900 1.184614 1.209220 1.280585 1.306879 1.406710 1.413835 1.438589 1.443087 1.472813 1.501265 1.704415 1.704642 5.885184 5.885241 5.887062 5.887072 5.900723 5.900905 5.902621 5.902663 5.903869 5.904007 5.918315 5.918793 8.635422 8.641275 8.666116 8.669195 22.348637 22.372639 22.400645 22.448922 22.453751 22.479647 22.480307 22.561785 22.562144 22.600912 22.601197 22.675634 31.453762 31.472621 31.493543 31.500072 41.552699 41.553820 217.508113 217.514829 217.542039 217.545315 137.017144 137.017144 137.017143 137.017148 29.117789 29.117794 22.046688 22.046907 22.044883 22.045382 15.959501 15.959526 15.957830 15.957857 15.958272 15.958272 15.957696 15.957761 15.958136 15.958278 15.956034 15.957042 21.398445 21.398445 21.398391 21.398388 20.479823 20.479823 20.497547 20.497547 20.497913 20.497913 20.479817 20.479818 20.497408 20.497409 20.497860 20.497860 2.269498 2.283135 2.199092 2.137454 1.915736 2.031804 2.307085 2.307073 2.386798 2.415456 1.843414 2.186214 2.167520 2.025413 2.100744 1.915940 1.731736 1.699160 1.740905 1.413489 1.484214 1.620648 1.442705 1.393995 1.427943 1.227983 1.234571 1.385248 1.270816 1.257613 1.216670 1.189543 1.229713 1.572676 1.314378 1.335380 1.773162 1.352118 1.927482 1.531916 1.807803 1.583739 1.360514 1.841559 1.822457 1.856602 1.728156 1.473520 1.395015 1.510478 2.146633 2.342555 2.161348 2.305855 2.206128 2.335088 2.322251 2.299214 2.295537 2.332791 2.307624 2.105530 2.183925 1.758519 2.239861 2.500889 2.221224 2.499095 2.434372 2.368173 1.373261 1.861822 1.274002 1.086409 1.105094 1.360364 1.991149 1.334945 1.171500 1.443438 1.978606 1.722933 1.311531 1.620079 1.321648 1.413976 1.115082 1.269779 1.273899 1.273761 1.535727 1.548451 1.589793 1.622252 1.489369 1.229372 1.567442 1.391619 1.415907 1.482792 1.797485 1.530534 1.592081 1.487959 1.391497 1.340048 1.281114 1.627010 1.402905 1.805813 1.462464 1.495646 1.617699 1.372204 1.879277 1.372911 1.564704 1.595810 1.561769 1.543207 1.569908 1.852055 2.108590 2.440121 2.471871 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6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74383 1.22403 0.97404 1.01227 1.08345 0.92736 1.80298 1.78165 1.80265 0.22769 0.22932 0.22769 0.92211 0.65103 0.91779 0.97277 0.55845 0.98340 0.74383 1.22404 0.97397 1.01230 1.08202 0.92850 1.78679 1.79801 1.80260 0.22896 0.22812 0.22778 0.71602 0.85833 0.91629 0.66297 0.88069 0.98721 0.74383 1.22403 0.97404 1.01227 1.08345 0.92736 1.80298 1.78165 1.80265 0.22769 0.22932 0.22769 0.92211 0.65103 0.91779 0.97278 0.55845 0.98339 0.74383 1.22404 0.97397 1.01230 1.08202 0.92850 1.78679 1.79801 1.80260 0.22896 0.22812 0.22778 0.71602 0.85833 0.91630 0.66297 0.88069 0.98721 1.13250 0.85921 0.96929 0.86354 1.29254 1.01068 1.08228 0.45576 0.22737 0.41379 1.13250 0.85921 0.96929 0.86354 1.29254 1.01068 1.08228 0.45576 0.22737 0.41379 1.15916 0.83115 0.81208 0.70830 0.94073 0.93058 1.21178 0.07590 0.04424 0.46358 1.15916 0.83115 0.81208 0.70830 0.94073 0.93058 1.21178 0.07590 0.04425 0.46358 1.15908 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0.276593 0.306091 0.255771 0.317063 0.317060 0.273452 0.273452 0.00000 -6.73266874e-06 6.86963692e-06 -1.09760077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.2790 0.2790 -185.3951 -191.2572 -158.9351 26.3865 0.0008 0.0004 -6.8660 -12.7280 19.5940 26.3865 0.0008 0.0004 -0.0361 0.0002 -1.7158 -0.0051 0.0062 -77.8452 -0.0059 -0.0032 26.6421 56.7421 -25119.1363 -4692.3436 -1126.0663 874.6639 0.1007 -475.9926 0.0166 0.0738 0.0140 -5227.2288 -3949.0737 -963.2091 0.0059 0.0309 -75.4121 0 -2677.5899954 6.102E-9 1.62E-5 -5.1047138,-9.462978,14.5676917,19.6177527,0.000614,0.0003064 C01 [X(C12H20Cl4N4O2)] -0.0000067 0.0000069 -0.1097601 @ -0.000000505 -0.000003091 0.000003902 -0.000000327 0.000001016 0.000003152 0.000000408 0.000002872 0.000003823 0.000000438 -0.000001123 0.000002973 -0.000002575 0.000060375 0.000008762 0.000002259 -0.000060155 -0.000002906 -0.000026796 -0.000000206 -0.000001181 0.000026918 -0.000000251 -0.000006825 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-0.000004240 -0.000012541 0.000002810 0.000002316 -0.000006630 0.000000093 -0.000000264 0.000002727 -0.000000014 0.000002111 0.000007779 -0.000003899 -0.000000009 -0.000000155 0.000003976 0.000000239 -0.000001951 0.000002992 0.000002925 -0.000010337 -0.000002964 -0.000002877 -0.000009758 373.96599999999984 AuxInfo=1/0/N:17,18,19,20,21,22,11,12,13,14,15,16,1,2,3,4,9,10,7,8,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,11.3,12.3,21.1,22.1/rA:42ClClClClO1O1NNNNCCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7;s8;s8;s5s7s9;s6s8s10;s1s11;s2s12;s3s13;s4s14;s9;s10s21;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s9;s10;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000256804 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H20Cl4N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 373.96599999999984 0 1 AuxInfo=1/0/N:17,18,19,20,21,22,11,12,13,14,15,16,1,2,3,4,9,10,7,8,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,11.3,12.3,21.1,22.1/rA:42ClClClClO1O1NNNNCCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7;s8;s8;s5s7s9;s6s8s10;s1s11;s2s12;s3s13;s4s14;s9;s10s21;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s9;s10;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27249.inp" -scrdir="/scratch/" chk=000256804-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256804 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 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000076 0.000022 0.052875 0.018299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.697426e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2184.2075224862 292 656 292 102 102 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 0 373.96599999999984 AuxInfo=1/0/N:17,18,19,20,21,22,11,12,13,14,15,16,1,2,3,4,9,10,7,8,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,11.3,12.3,21.1,22.1/rA:42ClClClClO1O1NNNNCCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7;s8;s8;s5s7s9;s6s8s10;s1s11;s2s12;s3s13;s4s14;s9;s10s21;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s9;s10;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.360101 0.000000 11.989813 12.395733 0.000000 12.395565 15.545716 7.360086 0.000000 6.203061 4.724818 7.852157 11.234093 0.000000 7.852028 11.234180 6.203097 4.724792 6.955931 0.000000 4.149735 4.145746 9.733753 11.973622 2.340063 7.405511 0.000000 9.733626 11.973707 4.149734 4.145747 7.405506 2.340065 8.499922 0.000000 4.790299 6.237247 7.733843 9.627237 2.336845 5.076777 2.389474 6.120016 0.000000 7.733713 9.627325 4.790354 6.237214 5.076776 2.336846 6.120018 2.389472 3.752044 0.000000 2.802080 5.000279 10.556655 11.960867 3.705923 7.348896 1.473655 8.803323 2.866538 6.509009 0.000000 5.036298 2.796137 10.548604 13.328316 2.753082 8.805213 1.481337 9.738918 3.732914 7.349824 2.543480 0.000000 10.556532 11.960941 2.802080 5.000274 7.348885 3.705922 8.803316 1.473653 6.509002 2.866533 9.332225 9.899066 0.000000 10.548496 13.328398 5.036294 2.796139 8.805212 2.753088 9.738924 1.481337 7.349828 3.732916 9.899081 11.037724 2.543479 0.000000 5.001309 4.910714 8.346363 10.915921 1.270538 6.435569 1.407655 7.278767 1.402699 4.889770 2.549320 2.460215 7.475577 8.584959 0.000000 8.346219 10.916021 5.001320 4.910714 6.435569 1.270537 7.278770 1.407655 4.889770 1.402699 7.475585 8.584957 2.549319 2.460217 6.138018 0.000000 1.887561 5.984039 10.706461 12.123085 4.443917 7.422254 2.487519 8.970987 3.417893 6.765632 1.541842 3.395162 9.571530 9.990316 3.327863 7.635459 0.000000 6.055126 1.888407 11.047401 13.723009 3.273212 9.399758 2.481236 10.244185 4.454479 7.892686 3.418188 1.537634 10.340692 11.560642 3.213681 9.137288 4.624313 0.000000 10.706480 12.123284 1.887561 5.984023 7.422413 4.443973 8.971147 2.487519 6.765801 3.417983 9.571687 9.990454 1.541842 3.395154 7.635639 3.327883 9.623835 10.596899 0.000000 11.047195 13.723000 6.055111 1.888408 9.399646 3.273163 10.244072 2.481236 7.892566 4.454425 10.340591 11.560537 3.418180 1.537634 9.137158 3.213676 10.596657 11.920147 4.624299 0.000000 6.008331 7.249998 6.370745 8.536607 2.797458 4.158785 3.702063 4.831788 1.414322 2.442419 4.279163 4.907739 5.114751 6.144637 2.447917 3.711119 4.717213 5.513923 5.397628 6.751232 0.000000 6.370627 8.536684 6.008416 7.249942 4.158785 2.797459 4.831790 3.702062 2.442419 1.414322 5.114758 6.144635 4.279157 4.907743 3.711119 2.447918 5.397469 6.751340 4.717338 5.513839 1.361395 0.000000 2.975274 4.581045 11.583156 12.883441 4.423850 8.330406 2.108131 9.822576 3.886559 7.534851 1.103731 2.612294 10.351728 10.905587 3.397858 8.490964 2.169890 3.209901 10.634680 11.274123 5.293482 6.142763 0.000000 2.928331 5.726978 10.317836 11.134791 4.008528 6.615815 2.143007 8.198787 2.631108 5.988262 1.106656 3.404979 8.834616 9.223046 2.777020 6.842228 2.187966 3.999333 9.223156 9.548771 3.953636 4.584779 1.761648 0.000000 4.636872 2.923746 11.466834 14.076311 3.780136 9.471127 2.115324 10.555344 4.471982 8.171077 2.605162 1.104098 10.793219 11.807760 3.340808 9.350973 3.170324 2.180094 10.842175 12.352874 5.741719 6.906402 2.367350 3.627964 0.000000 5.736727 2.997793 10.067206 13.452352 2.441279 8.962958 2.117964 9.679569 3.943627 7.313493 3.376645 1.102040 9.703437 11.031866 2.586692 8.613947 3.951428 2.166715 9.655327 11.660074 4.919426 6.224502 3.624122 4.233436 1.792882 0.000000 11.583007 12.883465 2.975274 4.581037 8.330347 4.423834 9.822522 2.108130 7.534796 3.886529 10.351684 10.905528 1.103731 2.612297 8.490902 3.397851 10.634496 11.274168 2.169888 3.209886 6.142710 5.293441 11.353053 9.815103 11.821517 10.715142 0.000000 10.317636 11.134805 2.928330 5.726981 6.615716 4.008496 8.198693 2.143005 5.988161 2.631045 8.834533 9.222952 1.106657 3.404981 6.842120 2.777005 9.222914 9.548806 2.187967 3.999333 4.584679 3.953557 9.815074 8.356257 10.170903 9.023761 1.761649 0.000000 11.466764 14.076410 4.636866 2.923748 9.471157 3.780155 10.555383 2.115324 8.171116 4.471999 10.793266 11.807788 2.605164 1.104097 9.351013 3.340810 10.842078 12.352999 3.170307 2.180094 6.906435 5.741747 11.821601 10.171027 12.596299 11.721997 2.367366 3.627972 0.000000 10.067148 13.452478 5.736732 2.997797 8.963013 2.441317 9.679635 2.117964 7.313560 3.943658 9.703510 11.031919 3.376647 1.102041 8.614015 2.586696 9.655244 11.660230 3.951430 2.166714 6.224560 4.919476 10.715254 9.023918 11.722019 11.065340 3.624130 4.233436 1.792882 0.000000 2.433147 6.631173 9.816060 11.327158 4.248229 6.609300 2.795198 8.106193 2.959917 5.958954 2.215130 3.886780 8.712591 9.112697 3.167906 6.796677 1.100278 5.184928 8.683212 9.818780 4.075924 4.647603 3.108245 2.589148 3.877441 4.223982 9.789208 8.439690 9.925119 8.750972 0.000000 2.434139 5.675082 11.235191 13.090661 4.718674 8.371251 2.809574 9.809896 4.175428 7.578203 2.204555 3.251388 10.322389 10.870602 3.789507 8.513163 1.099837 4.610647 10.259342 11.548161 5.453908 6.250206 2.508811 3.111240 2.752502 3.681450 11.402512 9.958755 11.676088 10.542293 1.804385 0.000000 6.735334 2.435594 10.309384 13.206790 2.797717 9.047685 2.817346 9.685541 4.273880 7.386026 3.968132 2.191736 9.671715 11.040441 3.054191 8.668236 5.222658 1.098577 9.970859 11.368762 5.107591 6.369249 3.979225 4.369784 3.097740 2.475666 10.561072 8.815562 11.796511 11.235028 5.607574 5.329205 0.000000 5.777738 2.430367 11.633743 13.729659 3.988364 9.449504 2.763282 10.471066 4.685121 8.150133 3.263564 2.209515 10.685844 11.720433 3.656949 9.307299 4.626529 1.100656 11.064340 11.968138 5.825173 6.947654 2.808714 3.676428 2.570781 3.103721 11.599554 9.906635 12.577260 11.788274 5.316955 4.737581 1.816699 0.000000 9.816129 11.327429 2.433147 6.631160 6.609551 4.248306 8.106439 2.795199 5.959217 2.960062 8.712824 9.112911 2.215132 3.886770 6.796957 3.167935 8.683271 9.819104 1.100278 5.184919 4.647859 4.076122 9.789463 8.440016 9.925283 8.751127 3.108245 2.589152 3.877417 4.223978 7.722051 9.272304 9.255848 10.320700 0.000000 11.235276 13.090899 2.434140 5.675056 8.371459 4.718753 9.810115 2.809574 7.578426 4.175538 10.322604 10.870795 2.204554 3.251376 8.513401 3.789535 10.259413 11.548443 1.099837 4.610625 6.250409 5.454069 11.402747 9.959052 11.676242 10.542435 2.508807 3.111240 2.752475 3.681456 9.272327 10.898023 10.965902 12.000812 1.804385 0.000000 10.309134 13.206763 6.735324 2.435594 9.047541 2.797641 9.685390 2.817348 7.385864 4.273810 9.671575 11.040305 3.968125 2.191737 8.668064 3.054186 9.970574 11.368738 5.222652 1.098578 6.369106 5.107477 10.560996 8.815485 11.796356 11.234842 3.979208 4.369781 3.097740 2.475665 9.255472 10.965583 10.870070 11.331513 5.607577 5.329194 0.000000 11.633493 13.729599 5.777714 2.430368 9.449333 3.988301 10.470893 2.763281 8.149954 4.685041 10.685686 11.720272 3.263551 2.209515 9.307103 3.656941 11.064050 11.968082 4.626508 1.100657 6.947493 5.825049 11.599456 9.906538 12.577083 11.788063 2.808689 3.676428 2.570783 3.103722 10.320328 12.000486 11.331478 12.039364 5.316943 4.737549 1.816699 0.000000 3.993095 6.636566 8.380637 9.542697 3.251925 4.912398 2.587684 6.319779 1.020022 4.063019 2.489833 4.058718 6.917790 7.412975 2.118957 4.985873 2.920260 4.824054 7.235262 7.898468 2.097839 2.652506 3.525176 2.003597 4.608566 4.462475 7.933375 6.500803 8.305516 7.250849 2.482951 3.858138 4.818820 4.862578 6.442777 7.961026 7.289241 8.262834 0.000000 8.380519 9.542781 3.993162 6.636526 4.912398 3.251925 6.319781 2.587679 4.063021 1.020022 6.917797 7.412970 2.489824 4.058716 4.985874 2.118957 7.235107 7.898583 2.920367 4.823994 2.652507 2.097840 7.933427 6.500896 8.305477 7.250783 3.525138 2.003510 4.608581 4.462503 6.442538 7.960815 7.289400 8.263004 2.483130 3.858258 4.818749 4.862489 4.584648 0.000000 6.826268 7.031636 5.844732 8.946131 2.372721 4.852592 3.960093 5.042370 2.097618 2.760863 4.846318 4.914165 5.004166 6.461429 2.562756 4.153721 5.351989 5.427173 5.178384 7.111164 1.094317 2.170813 5.806514 4.682463 5.852585 4.725783 6.007478 4.332940 7.104583 6.684057 4.753084 5.942201 4.863553 5.901089 4.438751 6.130496 6.858178 7.170080 3.003928 2.543597 0.000000 5.844600 8.946213 6.826340 7.031589 4.852592 2.372723 5.042373 3.960093 2.760862 2.097617 5.004175 6.461429 4.846314 4.914172 4.153720 2.562756 5.178213 7.111275 5.352093 5.427099 2.170813 1.094316 6.007536 4.333049 7.104551 6.684002 5.806481 4.682399 5.852613 4.725833 4.438473 6.130283 6.858320 7.170248 4.753244 5.942343 4.863446 5.900981 2.543595 3.003929 3.156974 0.000000 C12H20Cl4N4O2 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 0 373.96599999999984 AuxInfo=1/0/N:17,18,19,20,21,22,11,12,13,14,15,16,1,2,3,4,9,10,7,8,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,11.3,12.3,21.1,22.1/rA:42ClClClClO1O1NNNNCCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7;s8;s8;s5s7s9;s6s8s10;s1s11;s2s12;s3s13;s4s14;s9;s10s21;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s9;s10;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2281631 0.0521721 0.0454922 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= 17766 NPrTT= 85596 LenC2= 12540 LenP2D= 36862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.97D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 255 255 255 255 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2677.20710921007 -2676.87923333964 0.327875870428 -2677.43894575566 -0.559712416015 -2677.47744925592 -0.038503500259 -2677.58447956453 -0.107030308611 -2677.58902521988 -0.004545655354 -2677.58963032191 -0.000605102026 -2677.58970407990 -0.000073757990 -2677.58998405219 -0.000279972295 -2677.58998178166 0.000002270532 -2677.58998485361 -0.000003071949 -2677.58998486737 -0.000000013761 -2677.58998496069 -0.000000093324 -2677.58998496233 -0.000000001640 -2677.58998496249 -0.000000000153 -2677.58998496249 0.000000000002 -2677.58998496 16 2.668455837959e+03 -1.069359635035e+04 3.163343004945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589375. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 5.35D+02 1.31D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.75D+02 2.69D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 4.13D-01 6.90D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 4.23D-04 1.79D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 82 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 9.71D-08 2.06D-05. 7 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 5.36D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 7.81D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 595 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.984 26.708 231.479 0.000 -0.001 127.253 476.516 62.556 428.332 -0.001 -0.003 185.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3622.200S 2018-02-23T17:54:03.000+01:00 -100.70840 -100.70840 -100.69251 -100.69251 -18.74630 -18.74629 -14.05935 -14.05935 -14.05869 -14.05869 -10.04431 -10.04431 -9.98153 -9.98153 -9.98052 -9.98052 -9.96288 -9.96288 -9.96000 -9.96000 -9.95250 -9.95201 -9.18698 -9.18698 -9.17113 -9.17113 -7.01279 -7.01279 -6.99914 -6.99914 -6.99887 -6.99887 -6.99688 -6.99688 -6.98335 -6.98335 -6.98303 -6.98303 -0.98058 -0.97990 -0.88808 -0.88719 -0.87816 -0.86629 -0.79407 -0.79407 -0.77646 -0.77583 -0.71761 -0.70845 -0.70740 -0.68207 -0.66256 -0.61476 -0.60528 -0.59958 -0.58764 -0.57729 -0.55858 -0.55791 -0.51954 -0.50982 -0.48164 -0.47553 -0.46032 -0.44999 -0.44456 -0.44389 -0.43562 -0.43075 -0.42971 -0.42474 -0.39662 -0.39325 -0.38752 -0.38520 -0.38179 -0.37887 -0.37834 -0.37274 -0.36720 -0.36333 -0.36114 -0.35421 -0.35294 -0.34252 -0.34245 -0.31712 -0.27955 -0.27734 -0.27445 -0.27288 -0.27200 -0.26250 -0.26207 -0.25702 -0.25687 -0.23585 -0.23288 -0.22867 -0.22844 -0.18324 -0.05498 -0.05212 -0.04925 -0.03294 -0.02719 -0.00448 0.00935 0.01688 0.02863 0.05829 0.05883 0.07268 0.07372 0.07563 0.08210 0.08339 0.08858 0.09408 0.09651 0.09921 0.10632 0.11831 0.12256 0.13415 0.13495 0.14311 0.14394 0.15624 0.15687 0.16086 0.16841 0.16872 0.18705 0.19024 0.19169 0.19291 0.19654 0.19919 0.21888 0.21914 0.22745 0.22992 0.23557 0.24234 0.24678 0.24967 0.26453 0.26733 0.27424 0.27580 0.28209 0.28683 0.29164 0.29807 0.29991 0.31676 0.32277 0.32467 0.33797 0.34344 0.35409 0.35730 0.37211 0.37525 0.37645 0.38080 0.38806 0.40290 0.40543 0.41012 0.41186 0.42632 0.43690 0.46408 0.46628 0.47419 0.49084 0.49278 0.49831 0.50629 0.52931 0.53145 0.57821 0.58136 0.59142 0.62631 0.62682 0.62689 0.63336 0.66339 0.66691 0.69016 0.69203 0.69625 0.70586 0.70758 0.71202 0.71386 0.72758 0.73194 0.73230 0.74434 0.76271 0.76841 0.77364 0.77957 0.78150 0.81266 0.81696 0.82427 0.84766 0.86085 0.86362 0.88369 0.88643 0.89610 0.91567 0.91989 0.92572 0.93543 0.93570 0.95471 0.97538 0.98678 1.00748 1.01295 1.02462 1.04560 1.06155 1.06436 1.07936 1.08210 1.08634 1.10473 1.12370 1.12541 1.13013 1.13062 1.15248 1.16090 1.18461 1.20921 1.28058 1.30688 1.40671 1.41383 1.43860 1.44309 1.47282 1.50127 1.70442 1.70464 5.88518 5.88524 5.88706 5.88707 5.90072 5.90090 5.90262 5.90266 5.90387 5.90400 5.91831 5.91879 8.63542 8.64127 8.66612 8.66920 22.34864 22.37264 22.40064 22.44892 22.45375 22.47965 22.48031 22.56179 22.56214 22.60091 22.60120 22.67564 31.45376 31.47262 31.49354 31.50007 41.55270 41.55382 217.50811 217.51483 217.54204 217.54532 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 Cl Cl O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.042515 -0.058447 -0.042515 -0.058447 -0.306965 -0.306965 -0.177472 -0.177472 -0.430909 -0.430907 -0.407555 -0.326422 -0.407548 -0.326420 0.328521 0.328519 -0.567243 -0.575088 -0.567239 -0.575089 -0.147481 -0.147481 0.262568 0.235385 0.229825 0.279341 0.262568 0.235378 0.229825 0.279339 0.275516 0.276600 0.306082 0.255768 0.275518 0.276598 0.306083 0.255767 0.317065 0.317062 0.273424 0.273424 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 Cl Cl O O N N N N C C C C C C C C C C C C -0.042515 -0.058447 -0.042515 -0.058447 -0.306965 -0.306965 -0.177472 -0.177472 -0.113843 -0.113844 0.090398 0.182744 0.090398 0.182744 0.328521 0.328519 -0.015126 -0.013238 -0.015123 -0.013238 0.125943 0.125943 0.00000 -3.41650183e-06 -8.96194679e-06 1.09745050e-01 3.40983899e+02 2.67079823e+01 2.31479069e+02 3.49845009e-04 -1.26436633e-03 1.27252973e+02 -2.9938 -0.0018 -0.0014 -0.0005 1.9968 9.3104 11.2576 16.8515 17.1757 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 11.2242 16.7647 17.1250 25.6222 30.9478 36.5545 42.8812 64.7499 72.0522 76.3542 84.6381 87.4768 91.3132 104.0401 113.1839 149.7740 156.0946 171.9200 187.1450 212.2798 212.8454 222.6285 235.4355 235.7748 259.9451 296.8028 307.5803 349.8573 372.4008 399.2376 404.3458 415.7312 474.1026 533.2933 554.4473 557.2425 584.6721 620.5084 623.3329 683.5417 685.0193 688.3227 689.5816 710.6101 712.4200 779.6244 779.7849 787.4302 787.5576 839.0236 858.5279 863.9853 955.4134 979.3585 991.6637 998.5726 1000.9938 1035.0916 1035.1292 1042.0724 1048.0525 1058.2957 1066.8383 1121.7984 1121.9176 1148.6382 1158.0989 1217.7609 1232.8669 1236.0550 1238.8070 1250.3793 1250.4640 1255.4626 1257.4585 1260.4827 1270.4176 1278.3326 1279.2890 1303.7695 1305.6497 1344.1913 1346.0722 1363.4354 1366.4942 1371.3476 1381.6337 1449.5171 1450.1523 1457.1282 1457.6004 1463.4333 1464.4209 1478.6543 1488.0888 1502.7346 1513.1519 1606.0578 1608.5846 1714.0209 3003.5218 3003.5603 3029.8574 3029.8971 3059.9994 3060.0055 3061.2007 3061.2162 3069.3087 3069.3547 3100.9741 3100.9778 3143.8483 3143.8818 3155.0989 3155.1040 3157.5561 3162.1878 3561.4503 3561.8915 14.4529 11.1288 16.5863 17.8434 12.5503 9.8840 11.1531 5.4846 3.6699 3.6406 5.6443 2.8449 3.0588 2.5552 3.3524 4.9272 5.6630 5.2466 2.1530 5.1864 4.4319 7.1317 6.7997 4.6892 5.2115 4.0586 3.4977 3.6948 4.9572 2.9349 3.8774 6.6985 4.6359 1.2317 1.3900 4.4758 4.1605 5.3597 4.8646 6.8466 8.2165 7.6652 5.2824 5.6145 5.2688 1.1781 1.1991 1.1437 1.1336 1.8149 5.4229 4.7580 1.0803 2.3003 1.7020 1.4334 1.5237 4.5810 4.5044 1.9882 3.1263 2.9179 2.0626 1.3570 1.3755 2.3172 2.0632 2.0166 2.2190 2.2616 2.7036 1.1743 1.1607 1.3579 1.1951 1.2644 1.2214 1.3881 1.3488 1.3639 1.3877 1.3655 1.3479 1.3554 1.3199 1.2639 1.6209 1.0988 1.0932 1.1231 1.0964 1.1194 1.0976 2.3100 1.5941 1.0848 1.2992 5.5170 7.1710 5.5518 1.0643 1.0643 1.0615 1.0615 1.0584 1.0584 1.0577 1.0577 1.0980 1.0980 1.1034 1.1034 1.1119 1.1119 1.1115 1.1115 1.1002 1.0846 1.0764 1.0766 0.0011 0.0018 0.0029 0.0069 0.0071 0.0078 0.0121 0.0135 0.0112 0.0125 0.0238 0.0128 0.0150 0.0163 0.0253 0.0651 0.0813 0.0914 0.0444 0.1377 0.1183 0.2083 0.2221 0.1536 0.2075 0.2107 0.1950 0.2665 0.4051 0.2756 0.3735 0.6821 0.6139 0.2064 0.2518 0.8189 0.8380 1.2159 1.1136 1.8847 2.2716 2.1397 1.4800 1.6704 1.5756 0.4219 0.4296 0.4178 0.4143 0.7527 2.3550 2.0926 0.5810 1.2999 0.9861 0.8421 0.8995 2.8918 2.8437 1.2721 2.0232 1.9254 1.3831 1.0061 1.0201 1.8013 1.6304 1.7620 1.9872 2.0359 2.4446 1.0817 1.0693 1.2611 1.1134 1.1836 1.1615 1.3365 1.3005 1.3660 1.3938 1.4537 1.4390 1.4845 1.4521 1.4004 1.8231 1.3602 1.3544 1.4049 1.3724 1.4125 1.3868 2.9758 2.0799 1.4434 1.7526 8.3844 10.9325 9.6099 5.6571 5.6573 5.7414 5.7416 5.8393 5.8393 5.8400 5.8400 6.0947 6.0948 6.2512 6.2512 6.4751 6.4753 6.5189 6.5189 6.4626 6.3901 8.0443 8.0473 0.1678 0.0727 0.1728 0.0015 2.0614 0.0055 0.0245 0.1740 11.4475 1.3993 19.9538 3.3498 6.1909 2.8924 0.0832 0.0178 0.3277 0.9065 0.0489 4.9595 0.0137 0.8644 9.8765 5.3491 4.7264 29.8623 0.0508 22.3979 6.0514 3.6545 6.1426 28.5072 4.8125 0.1967 140.2442 50.1560 4.3886 3.5897 27.5966 3.2969 38.5381 14.2196 85.9005 103.6482 40.4819 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