Gaussian 09 GINC-KIMIK2030 CBGUSER 000290152 EM64L-G09RevD.01 12-Apr-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 227.62419999999992 0 1 AuxInfo=1/0/N:2,4,3,6,5,8,17,7,15,16,10,9,13,14,12,11,1/E:(9,10)(13,14)/CRV:7.3,9.3,10.3,13.3,14.3,16.3/rA:42ClCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s11;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9885.inp" -scrdir="/scratch/" chk=000290152.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290152 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R42 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 12 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 14 36 37 15 38 16 39 17 40 17 41 42 1.7991 1.5347 1.5346 1.1072 1.107 1.5347 1.1073 1.1072 1.5347 1.1075 1.1071 1.5337 1.1072 1.1071 1.5342 1.1069 1.1075 1.5371 1.1077 1.1076 1.5342 1.1069 1.1094 1.5047 1.1088 1.1088 1.5206 1.11 1.1103 1.4036 1.4036 1.1057 1.1056 1.3972 1.0878 1.3972 1.0878 1.3985 1.0886 1.3985 1.0886 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 13 1 1 1 10 10 36 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 14 14 10 36 37 36 37 37 15 38 38 16 39 39 17 40 40 17 41 41 16 42 42 111.3926 109.8578 109.8747 109.8597 109.903 105.8015 111.4308 109.869 109.8907 109.8697 109.8841 105.74 111.424 109.8593 109.8867 109.8417 109.9271 105.7461 111.3211 109.8477 109.8653 109.9351 109.9399 105.7837 111.2986 109.8474 109.7815 110.0473 109.8698 105.8521 111.4721 110.1454 110.1514 109.618 109.6249 105.6643 111.3774 109.9987 109.9002 110.0898 109.6378 105.6802 110.7077 109.975 109.9657 110.4579 110.4515 105.1456 112.2753 109.9711 109.7076 109.0375 109.9975 105.6356 120.2583 120.2615 119.4789 109.7239 106.8314 106.9793 111.9019 112.4898 108.6419 120.1445 119.9771 119.8784 120.1441 119.9777 119.8781 120.2468 119.8283 119.9249 120.247 119.8292 119.9238 119.7383 120.1297 120.1319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 32 32 33 33 8 8 8 34 34 34 35 35 35 9 9 14 14 9 9 13 13 11 11 38 38 11 11 39 39 13 13 40 40 14 14 41 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 14 13 14 13 14 1 36 37 1 36 37 1 36 37 15 38 15 38 16 39 16 39 17 40 17 40 17 41 17 41 16 42 16 42 15 42 15 42 -179.9333 -57.9219 58.0222 -57.9679 64.0434 179.9875 58.0349 -179.9537 -64.0096 -179.9447 58.0907 -57.8529 58.0911 -63.8735 -179.8172 -57.9293 -179.8939 64.1625 -179.9456 58.0486 -57.9214 58.0435 -63.9623 -179.9323 -57.8972 -179.9031 64.127 -179.9376 57.9297 -58.0745 -57.9628 179.9045 63.9003 57.994 -64.1387 179.8571 -179.935 -58.0243 58.1413 -57.9798 63.931 -179.9034 58.0841 179.9948 -63.8395 179.8403 -57.8156 58.1368 -58.1428 64.2014 -179.8463 58.0284 -179.6274 -63.6751 -179.9329 -57.5904 57.739 57.8519 -179.8056 -64.4761 -57.7054 64.6372 179.9666 178.4021 56.8076 -58.9633 56.1104 -65.484 178.7451 -59.7422 178.6634 62.8925 -89.7035 89.8829 148.2363 -32.1773 32.3404 -148.0732 68.7232 -172.8737 -50.2363 -169.1502 -50.7472 71.8902 -53.7474 64.6556 -172.707 179.8039 -0.0958 0.2142 -179.6855 -179.805 0.0994 -0.2154 179.689 -0.0694 179.9352 179.8304 -0.165 0.0718 -179.9313 -179.8328 0.1641 -0.0757 179.94 179.9198 -0.0646 0.0745 -179.9411 -179.9224 0.0619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 252 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= 12246 NPrTT= 59771 LenC2= 9213 LenP2D= 28678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.06D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00191 0.00281 0.00295 0.00306 0.00310 0.00323 0.00342 0.00411 0.00488 0.01508 0.02038 0.02081 0.02090 0.02106 0.02109 0.02115 0.02119 0.02120 0.03349 0.03412 0.03418 0.03433 0.03452 0.03479 0.03521 0.03677 0.04160 0.04497 0.04600 0.04731 0.04770 0.04772 0.04775 0.04781 0.04807 0.04851 0.05336 0.05845 0.08315 0.08344 0.08372 0.08398 0.08417 0.08422 0.08432 0.08443 0.09220 0.11979 0.12209 0.12248 0.12264 0.12280 0.12310 0.12344 0.12416 0.12982 0.13613 0.15755 0.15988 0.16000 0.16002 0.16006 0.16042 0.17765 0.19018 0.21195 0.21613 0.21911 0.21912 0.21916 0.21957 0.21988 0.22025 0.22083 0.22440 0.23287 0.24217 0.25160 0.28351 0.28994 0.28999 0.29006 0.29038 0.29060 0.29147 0.29975 0.31422 0.32241 0.32552 0.32637 0.32668 0.32709 0.32757 0.32840 0.32862 0.32869 0.32880 0.32893 0.32897 0.32904 0.32912 0.32916 0.32923 0.32933 0.33058 0.33107 0.33232 0.33857 0.34729 0.34972 0.35014 0.35082 0.35123 0.41630 0.41868 0.45172 0.45458 0.45859 0.46642 RFO step: Lambda=-1.36714624D-08. 1 2 3 0.00378010 0.00000874 0.00000000 0.00000542 0.00000001 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 R42 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 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.59484 2.92038 2.92009 2.09821 2.09820 2.92037 2.09783 2.09765 2.92000 2.09754 2.09790 2.91889 2.09871 2.09835 2.91971 2.09869 2.09800 2.93804 2.09534 2.09548 2.91709 2.09799 2.09279 2.87543 2.09363 2.09438 2.88708 2.10198 2.09244 2.68256 2.68182 2.07980 2.08157 2.67010 2.07417 2.67132 2.07405 2.67295 2.07155 2.67250 2.07158 2.07095 1.97634 1.90492 1.90921 1.90675 1.90846 1.85418 1.97829 1.90477 1.90926 1.90601 1.90796 1.85338 1.97802 1.90705 1.90745 1.90496 1.90846 1.85378 1.97427 1.90680 1.90932 1.90506 1.91083 1.85366 1.97337 1.90790 1.90517 1.91243 1.90635 1.85485 1.97050 1.91161 1.91770 1.90175 1.90435 1.85423 1.96654 1.91014 1.91363 1.90877 1.90237 1.85929 1.96505 1.89651 1.89177 1.92345 1.91991 1.86405 2.00145 1.90672 1.92022 1.86275 1.90908 1.85743 2.10540 2.11338 2.06379 1.94116 1.82139 1.82738 1.96720 1.96677 1.92951 2.11254 2.08137 2.08926 2.11159 2.08227 2.08931 2.09635 2.09302 2.09381 2.09703 2.09244 2.09370 2.08506 2.09917 2.09894 3.12956 -1.02536 0.99551 -1.02563 1.10264 3.12351 0.99625 3.12452 -1.13779 3.10196 0.97357 -1.04805 0.97498 -1.15341 3.10816 -1.04751 3.10729 1.08567 3.08117 0.95538 -1.06699 0.95360 -1.17219 3.08862 -1.06724 3.09015 1.06777 3.13556 1.00013 -1.02197 -1.01807 3.12968 1.10759 1.00294 -1.13249 3.12860 3.13203 -1.02870 1.00185 -1.02439 1.09807 3.12862 0.99786 3.12031 -1.13232 3.12119 -1.03429 0.99919 -1.02910 1.09861 3.13209 0.99620 3.12390 -1.12580 3.08908 -1.05837 0.96116 0.96107 3.09681 -1.16685 -1.05644 1.07929 3.09882 3.11278 1.02312 -1.00992 0.98430 -1.10536 -3.13840 -1.04203 -3.13170 1.11846 -1.51662 1.58667 2.64609 -0.53382 0.59530 -2.58461 1.13918 -3.10543 -0.90668 -3.03002 -0.99145 1.20730 -1.02723 1.01135 -3.07309 3.10225 -0.04484 -0.00210 3.13399 -3.10189 0.04444 0.00228 -3.13457 0.00022 3.13692 -3.13585 0.00086 -0.00058 -3.13774 3.13625 -0.00091 0.00152 3.13853 -3.13518 0.00182 -0.00134 -3.13835 3.13581 -0.00120 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -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 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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0.00040 0.00040 0.00038 0.00042 0.00042 0.00041 0.00041 0.00041 0.00039 0.00038 0.00035 0.00035 0.00037 0.00033 0.00034 0.00038 0.00034 0.00035 0.00021 0.00025 0.00027 0.00021 0.00025 0.00027 0.00022 0.00026 0.00028 0.00002 0.00003 0.00005 0.00005 0.00006 0.00007 0.00005 0.00006 0.00007 0.00056 0.00054 0.00051 0.00052 0.00051 0.00048 0.00051 0.00049 0.00046 0.00038 0.00038 0.00040 0.00036 0.00036 0.00038 0.00034 0.00034 0.00036 -0.00030 -0.00024 -0.00025 -0.00026 -0.00020 -0.00021 -0.00026 -0.00020 -0.00021 0.00020 0.00018 0.00023 0.00024 0.00021 0.00027 0.00024 0.00021 0.00027 0.00214 0.00225 0.00204 0.00214 0.00208 0.00219 0.00026 0.00026 0.00019 0.00024 0.00024 0.00016 0.00023 0.00023 0.00016 0.00013 0.00009 0.00003 -0.00002 -0.00007 -0.00011 0.00003 0.00000 -0.00006 -0.00003 -0.00002 0.00001 -0.00005 -0.00004 -0.00002 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00013 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00005 -0.00010 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00008 -0.00003 0.00000 -0.00006 0.00001 -0.00002 -0.00010 -0.00003 0.00011 -0.00001 0.00004 0.00000 -0.00005 -0.00002 0.00006 -0.00002 0.00006 -0.00002 0.00009 -0.00007 -0.00001 -0.00004 0.00003 -0.00001 0.00006 0.00004 -0.00006 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00007 -0.00004 0.00002 -0.00001 -0.00006 0.00006 -0.00001 0.00001 0.00007 -0.00007 0.00006 0.00014 -0.00011 -0.00003 -0.00001 -0.00006 0.00010 -0.00010 -0.00002 0.00003 0.00005 -0.00008 -0.00013 0.00011 0.00003 -0.00003 -0.00007 -0.00004 0.00008 0.00009 -0.00005 -0.00003 0.00007 -0.00004 -0.00001 -0.00010 0.00011 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00051 0.00041 0.00045 0.00047 0.00037 0.00041 0.00044 0.00033 0.00037 -0.00027 -0.00019 -0.00018 -0.00025 -0.00017 -0.00016 -0.00020 -0.00012 -0.00011 0.00147 0.00151 0.00156 0.00158 0.00163 0.00168 0.00157 0.00161 0.00167 -0.00007 -0.00012 -0.00008 -0.00015 -0.00020 -0.00016 -0.00015 -0.00020 -0.00017 0.00091 0.00083 0.00085 0.00085 0.00077 0.00080 0.00084 0.00076 0.00078 -0.00039 -0.00037 -0.00043 -0.00031 -0.00028 -0.00034 -0.00035 -0.00033 -0.00039 -0.00008 0.00002 -0.00003 -0.00002 0.00009 0.00004 0.00000 0.00011 0.00006 -0.00061 -0.00064 -0.00047 -0.00066 -0.00069 -0.00053 -0.00062 -0.00064 -0.00048 0.00563 0.00581 0.00543 0.00561 0.00553 0.00570 0.00001 -0.00004 0.00002 -0.00004 -0.00009 -0.00002 -0.00009 -0.00014 -0.00007 0.00024 0.00019 0.00006 0.00001 -0.00017 -0.00022 0.00000 -0.00005 -0.00007 -0.00001 -0.00002 0.00004 -0.00005 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00004 -0.00006 0.00005 0.00006 0.00001 0.00002 3.59497 2.92036 2.92009 2.09822 2.09820 2.92036 2.09784 2.09764 2.91999 2.09754 2.09789 2.91885 2.09871 2.09836 2.91971 2.09869 2.09801 2.93803 2.09534 2.09548 2.91708 2.09799 2.09280 2.87543 2.09361 2.09443 2.88697 2.10200 2.09245 2.68255 2.68183 2.07981 2.08158 2.67007 2.07417 2.67134 2.07403 2.67296 2.07156 2.67249 2.07158 2.07094 1.97642 1.90490 1.90921 1.90669 1.90847 1.85416 1.97818 1.90474 1.90937 1.90601 1.90801 1.85338 1.97797 1.90703 1.90750 1.90494 1.90852 1.85376 1.97436 1.90673 1.90930 1.90502 1.91087 1.85365 1.97343 1.90795 1.90511 1.91242 1.90634 1.85482 1.97048 1.91159 1.91777 1.90171 1.90437 1.85423 1.96648 1.91021 1.91362 1.90878 1.90243 1.85922 1.96512 1.89665 1.89167 1.92342 1.91989 1.86399 2.00155 1.90662 1.92020 1.86278 1.90914 1.85736 2.10527 2.11349 2.06382 1.94114 1.82133 1.82734 1.96728 1.96686 1.92946 2.11251 2.08144 2.08921 2.11158 2.08217 2.08942 2.09637 2.09303 2.09377 2.09701 2.09244 2.09372 2.08507 2.09915 2.09895 3.13007 -1.02495 0.99596 -1.02516 1.10300 3.12392 0.99669 3.12485 -1.13742 3.10169 0.97338 -1.04824 0.97473 -1.15358 3.10800 -1.04771 3.10717 1.08555 3.08264 0.95689 -1.06543 0.95519 -1.17056 3.09030 -1.06567 3.09176 1.06944 3.13549 1.00001 -1.02205 -1.01822 3.12948 1.10742 1.00279 -1.13269 3.12844 3.13293 -1.02788 1.00270 -1.02354 1.09884 3.12942 0.99869 3.12107 -1.13154 3.12080 -1.03466 0.99876 -1.02940 1.09832 3.13175 0.99585 3.12357 -1.12619 3.08900 -1.05834 0.96114 0.96105 3.09689 -1.16681 -1.05644 1.07940 3.09888 3.11217 1.02248 -1.01039 0.98364 -1.10605 -3.13892 -1.04264 -3.13234 1.11798 -1.51098 1.59248 2.65152 -0.52821 0.60083 -2.57890 1.13919 -3.10547 -0.90666 -3.03006 -0.99154 1.20728 -1.02731 1.01121 -3.07316 3.10249 -0.04466 -0.00204 3.13400 -3.10206 0.04423 0.00228 -3.13462 0.00015 3.13691 -3.13586 0.00089 -0.00064 -3.13775 3.13624 -0.00088 0.00153 3.13852 -3.13522 0.00177 -0.00130 -3.13829 3.13582 -0.00117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.014884 0.003780 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.244888e-07 Optimization completed on the basis of negligible forces. -- 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 R42 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 12 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 14 36 37 15 38 16 39 17 40 17 41 42 1.9023 1.5454 1.5452 1.1103 1.1103 1.5454 1.1101 1.11 1.5452 1.11 1.1102 1.5446 1.1106 1.1104 1.545 1.1106 1.1102 1.5547 1.1088 1.1089 1.5437 1.1102 1.1075 1.5216 1.1079 1.1083 1.5278 1.1123 1.1073 1.4195 1.4192 1.1006 1.1015 1.413 1.0976 1.4136 1.0975 1.4145 1.0962 1.4142 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 13 1 1 1 10 10 36 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 14 14 10 36 37 36 37 37 15 38 38 16 39 39 17 40 40 17 41 41 16 42 42 113.2358 109.144 109.3895 109.2487 109.3467 106.2365 113.3475 109.1352 109.3927 109.2066 109.3182 106.1909 113.3322 109.2662 109.2887 109.1463 109.3467 106.2138 113.1174 109.2517 109.3957 109.1521 109.4827 106.2067 113.0658 109.3147 109.1579 109.5744 109.2257 106.275 112.9014 109.527 109.8763 108.9624 109.1113 106.2397 112.6745 109.4431 109.6427 109.3646 108.9975 106.5296 112.5893 108.662 108.3907 110.2057 110.0025 106.8022 114.6744 109.247 110.0205 106.7276 109.3823 106.4231 120.6308 121.0875 118.2466 111.2205 104.3582 104.7013 112.7124 112.6878 110.5529 121.0399 119.2538 119.7055 120.9853 119.3053 119.7089 120.1119 119.9212 119.9663 120.1511 119.8882 119.9602 119.4651 120.2737 120.2607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 32 32 33 33 8 8 8 34 34 34 35 35 35 9 9 14 14 9 9 13 13 11 11 38 38 11 11 39 39 13 13 40 40 14 14 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 14 13 14 13 14 1 36 37 1 36 37 1 36 37 15 38 15 38 16 39 16 39 17 40 17 40 17 41 17 41 16 42 16 42 15 42 15 179.3104 -58.749 57.0386 -58.7642 63.1764 178.9639 57.0811 179.0217 -65.1908 177.7291 55.7813 -60.049 55.8624 -66.0855 178.0843 -60.0176 178.0345 62.2043 176.5382 54.7392 -61.1342 54.6374 -67.1616 176.965 -61.1486 177.0524 61.179 179.6541 57.303 -58.5546 -58.3312 179.3177 63.4601 57.4645 -64.8866 179.2558 179.4519 -58.9404 57.402 -58.6931 62.9146 179.2569 57.173 178.7806 -64.877 178.8311 -59.2604 57.2496 -58.9629 62.9455 179.4555 57.0779 178.9864 -64.5036 176.9913 -60.6399 55.0705 55.0654 177.4341 -66.8555 -60.5298 61.839 177.5494 178.3493 58.6202 -57.8641 56.3964 -63.3327 -179.8169 -59.7039 -179.433 64.0828 -86.8957 90.9094 151.6095 -30.5854 34.108 -148.087 65.2703 -177.9278 -51.949 -173.6076 -56.8058 69.1731 -58.8557 57.9461 -176.075 177.7457 -2.5693 -0.1205 179.5644 -177.7252 2.5465 0.1308 -179.5975 0.0127 179.7325 -179.6708 0.049 -0.0335 -179.7792 179.6937 -0.052 0.0872 179.8242 -179.6325 0.1046 -0.0769 -179.814 179.6686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 227.62419999999992 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7.974281 7.791270 0.000000 2.892747 4.252069 5.266504 2.805128 6.682248 2.182657 7.794197 1.107457 9.190113 2.173092 10.322994 2.831715 10.797481 11.105469 11.944916 12.225038 12.619199 4.450116 4.795719 5.144411 5.432668 2.577487 3.117870 6.805248 7.058536 3.099494 2.541091 7.704765 7.919987 1.777254 0.000000 12.346175 5.306786 4.253952 6.702021 2.821976 7.858992 2.178767 9.225654 1.107902 10.416169 2.169625 11.771953 3.422202 2.708596 4.606616 4.103110 4.882815 5.501766 5.198124 4.773759 4.436025 7.032819 6.821057 3.165852 2.589762 7.795263 7.989339 3.090548 2.514931 9.317834 9.468814 0.000000 12.060794 5.231325 4.226026 6.649496 2.773885 7.765728 2.175505 9.153335 1.108298 10.310540 2.167334 11.688535 2.712074 3.412588 4.101919 4.596693 4.876370 5.106320 5.394326 4.431252 4.775422 6.779924 7.019611 2.544664 3.077248 7.878538 7.674545 2.543158 3.089836 9.433294 9.251990 1.779229 0.000000 3.803647 5.276499 6.692477 4.249346 7.825557 2.802816 9.214206 2.179939 10.395658 1.112318 11.740938 2.132974 12.443084 12.455052 13.718130 13.729378 14.324093 5.426537 5.181173 7.029406 6.839492 4.779322 4.450924 7.896466 7.789834 2.583481 3.117154 9.445979 9.356301 2.530580 3.091140 10.378231 10.405541 0.000000 2.999292 5.275025 6.671488 4.244436 7.813133 2.806946 9.172668 2.186153 10.365495 1.107272 11.679089 2.164017 12.194338 12.551578 13.462993 13.788629 14.217156 5.136632 5.485310 6.770288 7.035702 4.427657 4.783752 7.698702 7.991818 3.141476 2.568013 9.222211 9.466558 3.099476 2.537668 10.514971 10.242186 1.777566 0.000000 2.422489 7.348885 8.664779 6.095941 9.930832 4.767818 11.235644 3.548199 12.512457 2.200866 13.787057 1.100584 14.370758 14.535943 15.593062 15.746182 16.249000 7.434257 7.459940 8.779812 8.794680 6.274750 6.265467 9.972894 10.039209 4.913456 4.919921 11.309444 11.363788 3.821980 3.849786 12.605883 12.508034 2.479356 2.525749 0.000000 2.428103 6.711598 7.852506 5.303201 9.232608 4.271228 10.419155 2.826273 11.785916 2.201281 12.974390 1.101519 13.614534 13.601426 14.769663 14.757837 15.313847 7.046047 6.849017 7.968734 7.783266 5.476067 5.190836 9.461482 9.347317 4.476259 4.793814 10.502334 10.391969 2.604112 3.130633 11.874678 11.930448 2.561901 3.102392 1.809931 0.000000 13.119719 6.882551 5.649590 8.064677 4.579565 9.321734 3.437004 10.544764 2.754197 11.806405 2.177767 13.070920 1.097603 3.431958 2.176745 3.916582 3.442267 6.735117 7.336032 5.383302 6.124515 7.874899 8.425410 4.401808 5.229802 9.666242 9.194945 2.989670 4.112107 10.836416 10.403480 3.746768 2.511144 12.090353 11.705504 13.959719 13.312042 0.000000 13.851405 7.097494 5.785708 8.260266 4.710695 9.592656 3.510713 10.789873 2.764232 12.116252 2.177926 13.345549 3.432310 1.097538 3.917556 2.177307 3.442846 7.519105 7.048142 6.146753 5.566785 8.494411 8.117109 5.334948 4.587190 9.575060 9.900829 4.130876 3.107642 10.688885 10.966383 2.500290 3.735820 12.113035 12.360624 14.261787 13.288708 4.340395 0.000000 15.105477 9.114843 7.742341 10.173556 6.800161 11.532737 5.418985 12.650117 4.732464 13.994393 3.455228 15.174719 2.177926 3.916233 1.096218 3.437996 2.179769 9.082953 9.589673 7.388689 8.004792 9.894972 10.400676 6.806851 7.403903 11.921591 11.485069 4.928802 5.718927 12.849153 12.428316 5.556662 4.804843 14.327149 13.953195 16.117007 15.339068 2.503672 5.013748 0.000000 15.745692 9.278127 7.841969 10.329168 6.888917 11.752818 5.465617 12.855123 4.737885 14.256861 3.454685 15.411951 3.915211 2.178162 3.438007 1.096232 2.179500 9.679099 9.370709 7.962444 7.585571 10.395076 10.151842 7.444918 6.963946 11.847435 12.058119 5.694222 5.043675 12.724496 12.903491 4.803717 5.544701 14.346091 14.507659 16.379442 15.318507 5.012791 2.503798 4.346191 0.000000 16.320449 10.131036 8.654157 11.159493 7.722663 12.604242 6.205745 13.686069 5.471456 15.101909 3.950452 16.245316 3.444313 3.444986 2.182801 2.182447 1.095897 10.338081 10.448479 8.482483 8.616237 11.005733 11.153648 8.032981 8.096669 12.878118 12.751127 6.011794 6.088606 13.696082 13.558603 5.959371 5.952446 15.342375 15.222426 17.227620 16.257156 4.348332 4.348641 2.514495 2.513948 0.000000 1.4610812 0.0640462 0.0628894 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= 206 206 206 206 207 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 59771 LenC2= 9116 LenP2D= 28320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.13D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 206 207 207 207 207 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1083.40771948595 -1083.54240435369 -0.134684867738 -1083.79439122541 -0.251986871723 -1083.79436285740 0.000028368008 -1083.79728922095 -0.002926363546 -1083.79736816584 -0.000078944894 -1083.79739277025 -0.000024604410 -1083.79763956762 -0.000246797365 -1083.79763990100 -0.000000333389 -1083.79763986929 0.000000031715 -1083.79763994153 -0.000000072244 -1083.79763994253 -0.000000000992 -1083.79763994264 -0.000000000117 -1083.79763994266 -0.000000000018 -1083.79763994 14 1.079597114074e+03 -4.812845872413e+03 1.512952199733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27509123e-02 -7.93534103e-01 -2.71924955e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006657606 0.033014566 0.013293046 -0.000346222 0.005415523 -0.003537111 0.000192156 -0.004925980 0.003470361 0.000589490 -0.004797502 0.003706175 -0.000389379 0.004937790 -0.003273750 0.000326069 0.004862718 -0.003056125 0.002243758 -0.002884300 0.001932362 0.000151505 -0.000849277 0.003678823 -0.001623217 -0.004307701 0.003167862 -0.001102829 -0.003200666 -0.000038980 0.005037718 -0.009189440 0.006210707 0.006805439 -0.027998864 -0.012522818 0.001180032 0.001899148 0.002467589 0.000938986 -0.001548078 -0.002707300 -0.003948733 0.008457410 0.005971390 -0.004499646 -0.002468140 -0.009918797 -0.008442813 0.004384265 -0.002733622 0.000058479 0.001138122 0.001628907 -0.000074505 -0.001281999 -0.001708612 0.000077441 0.000953437 0.001616076 -0.000049663 -0.001176639 -0.001580926 0.000122939 0.000778567 0.001570700 -0.000051356 -0.001201961 -0.001695266 -0.000046879 0.001072453 0.001759896 -0.000168335 -0.001332949 -0.001656546 -0.000172853 -0.001556010 -0.001666381 0.000099810 0.001115215 0.001441408 -0.000037478 0.000206542 0.001239777 -0.000117239 -0.001108049 -0.000688157 0.000047418 -0.001767405 -0.002082143 0.000108043 -0.001549145 0.000867448 0.001227326 0.001005439 -0.002343382 0.001331426 0.002455942 -0.000250732 0.000052405 0.000376843 -0.002299699 0.001214661 0.000884003 -0.001668999 -0.001678256 0.001200344 -0.000259201 -0.001281212 -0.001481828 0.001922458 0.002980670 0.000620570 0.005447809 0.002807823 -0.005021927 -0.002611680 -0.002446711 0.003730090 0.002883410 -0.002664672 -0.001343127 -0.004407726 -0.005109202 0.002481996 -0.001568249 0.033014566 0.005144272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1083.80601543000 -1083.80603521469 -0.000019784692 -1083.80603524331 -0.000000028622 -1083.80603525082 -0.000000007512 -1083.80603526042 -0.000000009592 -1083.80603526068 -0.000000000261 -1083.80603526070 -0.000000000020 -1083.80603526 7 1.078941250603e+03 -4.777907129749e+03 1.495869755656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.89006 0.14392 0.14770 0.21964 1.17440 0.81405 0.75174 0.55085 0.87489 0.85608 0.87909 0.12236 0.23553 0.15905 1.17442 0.81415 0.75545 0.51990 0.87101 0.85009 0.88096 0.07371 0.19676 0.09380 1.17442 0.81415 0.75547 0.51945 0.87389 0.83931 0.88858 0.09925 0.10124 0.16320 1.17442 0.81418 0.75425 0.53355 0.88604 0.84522 0.87208 0.17132 0.14168 0.05226 0.51381 0.29273 0.51394 0.29216 0.51367 0.29088 0.51386 0.28931 0.51352 0.28933 0.51380 0.29224 0.51369 0.29530 0.51383 0.29212 0.51385 0.29755 0.51349 0.29240 0.51389 0.27487 0.51381 0.27585 0.51327 0.29916 0.51119 0.27085 0.51337 0.28050 0.51295 0.28345 0.50919 0.28675 0.51087 0.25974 0.51214 0.22308 0.51099 0.23358 0.51649 0.25305 0.51653 0.25295 0.51645 0.26157 0.51646 0.26173 0.51614 0.25780 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.091371 -0.385235 -0.387710 -0.384057 -0.365633 -0.371872 -0.389926 -0.346046 -0.566061 -0.349831 0.504684 -0.591644 -0.412894 -0.418042 -0.230248 -0.228972 -0.244988 0.193465 0.193894 0.195442 0.196824 0.197146 0.193957 0.191008 0.194054 0.188602 0.194112 0.211244 0.210333 0.187571 0.217958 0.206133 0.203598 0.204060 0.229397 0.264777 0.255428 0.230460 0.230516 0.221981 0.221817 0.226066 0.00000 -2.63558653e-02 -9.65605915e-01 -1.86182250e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0670 -2.4543 -0.4732 2.5004 -124.0543 -116.1508 -109.1339 -22.9386 -2.1955 3.6784 -7.6079 0.2955 7.3125 -22.9386 -2.1955 3.6784 -324.8121 -39.7140 -7.8605 -113.3656 -149.4090 -65.4698 -82.6656 -11.6696 -0.1522 -16.2284 -21336.9550 -799.0840 -413.1169 -2146.8250 -94.3211 -378.2954 5.0021 -33.9110 -3.1821 -3821.4821 -3389.0428 -205.7563 77.9817 -23.9417 -110.7389 0 -1083.8060353 8.593E-9 3.716E-6 -5.6563124,0.219682,5.4366304,-17.0542563,-1.6323007,2.7348037 C01 [X(C16H25Cl1)] -0.0263559 -0.9656059 -0.1861823 @ 0.000000845 -0.000002499 -0.000001490 -0.000003563 -0.000002351 -0.000004066 0.000002655 -0.000003986 -0.000003729 0.000003888 -0.000005993 -0.000001256 -0.000006231 0.000001265 -0.000003545 -0.000005033 0.000000362 -0.000005884 0.000002339 -0.000003419 0.000004849 0.000003084 -0.000006617 -0.000001091 0.000003726 0.000005853 -0.000000827 0.000003292 0.000002318 -0.000005305 -0.000002557 0.000001697 -0.000004810 -0.000006561 -0.000005506 0.000002340 0.000008705 0.000002207 -0.000004606 -0.000018911 -0.000002349 -0.000002906 0.000003897 -0.000003420 0.000000647 0.000000810 0.000002896 0.000005763 0.000004995 0.000003376 0.000007192 -0.000001573 0.000002586 0.000001630 0.000002184 0.000000814 0.000003009 0.000003869 -0.000001166 0.000000588 -0.000005647 0.000003277 0.000002268 0.000001103 -0.000001250 -0.000001517 -0.000002553 0.000001135 0.000002006 -0.000001954 0.000005484 0.000001201 0.000004476 -0.000000816 0.000006010 0.000002952 -0.000000145 0.000002174 -0.000001802 0.000001621 -0.000000758 0.000002006 0.000001320 -0.000001302 -0.000003313 0.000001520 0.000002549 -0.000001981 -0.000000629 -0.000001049 0.000002014 -0.000000974 -0.000003189 -0.000000058 0.000003062 0.000002943 -0.000001707 -0.000002448 0.000003215 -0.000003800 -0.000001936 0.000003449 -0.000000314 -0.000003382 -0.000000772 0.000001733 -0.000002149 -0.000008003 0.000004322 -0.000000309 -0.000003003 -0.000000692 0.000005181 -0.000001856 0.000001701 0.000002130 0.000006861 0.000001050 0.000002284 -0.000002416 0.000000682 0.000000763 0.000003584 0.000001923 0.000000189 0.000001103 227.62419999999992 AuxInfo=1/0/N:2,4,3,6,5,8,17,7,15,16,10,9,13,14,12,11,1/E:(9,10)(13,14)/CRV:7.3,9.3,10.3,13.3,14.3,16.3/rA:42ClCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s11;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000290152 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H25Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.62419999999992 0 1 AuxInfo=1/0/N:2,4,3,6,5,8,17,7,15,16,10,9,13,14,12,11,1/E:(9,10)(13,14)/CRV:7.3,9.3,10.3,13.3,14.3,16.3/rA:42ClCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s11;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10924.inp" -scrdir="/scratch/" chk=000290152-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 000290152 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000070 0.000024 0.089552 0.026723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.572710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1119.2901206498 228 520 228 69 69 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 0 227.62419999999992 AuxInfo=1/0/N:2,4,3,6,5,8,17,7,15,16,10,9,13,14,12,11,1/E:(9,10)(13,14)/CRV:7.3,9.3,10.3,13.3,14.3,16.3/rA:42ClCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s11;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.088334 0.000000 8.153147 1.545398 0.000000 5.679774 1.545243 2.580747 0.000000 9.549652 2.582530 1.545394 3.964489 0.000000 4.742887 2.582011 3.963835 1.545200 5.164389 0.000000 10.663684 3.961860 2.578457 5.158743 1.544610 6.505352 0.000000 3.348873 3.962256 5.158413 2.577891 6.507134 1.545045 7.735756 0.000000 12.053326 5.165067 3.967351 6.511386 2.583040 7.746351 1.554744 9.073640 0.000000 2.838449 5.152741 6.498019 3.954337 7.734951 2.570771 9.059136 1.543655 10.316400 0.000000 13.174512 6.481355 5.137365 7.716858 3.936988 9.045083 2.559295 10.292896 1.521613 11.605121 0.000000 1.902309 6.503069 7.743659 5.163227 9.071131 3.953284 10.320704 2.585733 11.645563 1.527775 12.877140 0.000000 13.575388 7.175543 5.834578 8.353588 4.736908 9.681442 3.382328 10.891646 2.555676 12.205260 1.419548 13.454487 0.000000 13.977162 7.291703 5.908600 8.459833 4.808056 9.828481 3.424125 11.025238 2.561118 12.374165 1.419159 13.604649 2.436388 0.000000 14.694414 8.464480 7.061508 9.565326 6.058399 10.943411 4.620710 12.091094 3.859247 13.447438 2.465774 14.648095 1.412957 2.820037 0.000000 15.067648 8.563734 7.123169 9.658766 6.114580 11.074378 4.651579 12.212190 3.862977 13.601677 2.465332 14.786829 2.818999 1.413602 2.443093 0.000000 15.409495 9.092727 7.635377 10.166624 6.652824 11.590706 5.148833 12.711575 4.375596 14.106998 2.854557 15.282025 2.450000 2.450833 1.414467 1.414227 0.000000 7.152768 1.110324 2.178648 2.179871 2.816064 2.794562 4.234616 4.242248 5.275332 5.250327 6.632380 6.666990 7.182732 7.606423 8.517761 8.879251 9.289302 0.000000 7.543722 1.110320 2.181829 2.181137 2.806764 2.828599 4.265969 4.261713 5.289529 5.293484 6.686899 6.689371 7.543595 7.387435 8.856678 8.724020 9.388915 1.776240 0.000000 7.967162 2.178387 1.110126 2.813523 2.179310 4.241151 2.780061 5.271784 4.241017 6.662032 5.219631 7.821124 5.671103 6.090895 6.827852 7.181426 7.510457 2.525035 3.095535 0.000000 8.306913 2.181651 1.110027 2.804143 2.180684 4.260112 2.832813 5.277720 4.270693 6.690536 5.295729 7.831027 6.126708 5.820013 7.248426 6.990564 7.634289 3.095554 2.546205 1.775317 0.000000 5.422239 2.179832 2.792355 1.109968 4.244062 2.178239 5.246874 2.806817 6.671590 4.237074 7.757360 5.290883 8.228943 8.567549 9.379666 9.679118 10.053297 2.548206 3.095933 2.567317 3.095424 0.000000 5.904682 2.180267 2.826203 1.110160 4.259521 2.180981 5.306020 2.803242 6.710043 4.248259 7.838234 5.283895 8.580577 8.411784 9.727454 9.578715 10.187646 3.095428 2.523713 3.167855 2.593913 1.775564 0.000000 9.593015 2.786675 2.180239 4.240016 1.110589 5.250855 2.178258 6.665658 2.812554 7.778109 4.209723 9.171818 4.789931 5.295098 6.177206 6.578003 6.957816 2.562214 3.085596 2.555154 3.095681 4.449096 4.781117 0.000000 9.913018 2.838842 2.181962 4.268249 1.110397 5.319434 2.182399 6.713402 2.805669 7.856625 4.238341 9.227520 5.258399 4.909585 6.569575 6.293373 7.015788 3.185457 2.608948 3.095864 2.518153 4.792354 4.444605 1.776166 0.000000 5.383795 2.806840 4.261437 2.180877 5.285453 1.110579 6.706021 2.184103 7.838196 2.810325 9.205277 4.233656 9.966541 9.916573 11.261331 11.217363 11.840657 3.101113 2.597783 4.785086 4.476801 3.094924 2.542360 5.411821 5.206595 0.000000 4.837288 2.814023 4.241576 2.178572 5.279933 1.110213 6.663219 2.179317 7.811976 2.789836 9.141061 4.234163 9.669294 10.052527 10.964711 11.305365 11.726952 2.568714 3.167979 4.409665 4.784157 2.527020 3.095164 5.130865 5.515581 1.776806 0.000000 10.511226 4.239146 2.817786 5.275668 2.181784 6.664338 1.108804 7.803314 2.183354 9.162158 2.762925 10.367549 3.122585 3.782824 4.291678 4.794833 5.009632 4.397639 4.788255 2.561868 3.184825 5.128618 5.504811 2.528015 3.098251 7.036335 6.747951 0.000000 10.794573 4.272819 2.811264 5.291640 2.186345 6.715922 1.108882 7.837792 2.185351 9.225517 2.807948 10.410916 3.800350 3.220201 4.833885 4.391187 5.083131 4.790314 4.500398 3.086746 2.612117 5.418030 5.205369 3.098667 2.551362 6.880781 7.044594 1.773912 0.000000 3.726281 4.256632 5.296649 2.818866 6.698691 2.182128 7.845608 1.110206 9.225638 2.179892 10.394948 2.813384 11.079706 10.998656 12.234195 12.160908 12.742306 4.783026 4.446214 5.485228 5.180866 3.150636 2.587375 7.029135 6.830274 2.534426 3.096564 7.974281 7.791271 0.000000 2.892746 4.252068 5.266503 2.805128 6.682247 2.182657 7.794197 1.107457 9.190113 2.173093 10.322994 2.831715 10.797481 11.105469 11.944916 12.225038 12.619199 4.450116 4.795719 5.144412 5.432667 2.577486 3.117870 6.805248 7.058536 3.099495 2.541090 7.704765 7.919987 1.777254 0.000000 12.346174 5.306786 4.253952 6.702021 2.821977 7.858992 2.178767 9.225654 1.107902 10.416169 2.169626 11.771954 3.422203 2.708596 4.606617 4.103110 4.882815 5.501767 5.198124 4.773759 4.436025 7.032819 6.821057 3.165852 2.589762 7.795263 7.989339 3.090548 2.514931 9.317834 9.468814 0.000000 12.060793 5.231326 4.226027 6.649496 2.773885 7.765728 2.175505 9.153335 1.108298 10.310541 2.167335 11.688535 2.712074 3.412587 4.101919 4.596693 4.876370 5.106320 5.394326 4.431251 4.775422 6.779924 7.019611 2.544664 3.077248 7.878538 7.674545 2.543158 3.089836 9.433294 9.251990 1.779230 0.000000 3.803646 5.276499 6.692477 4.249347 7.825557 2.802816 9.214207 2.179938 10.395658 1.112317 11.740939 2.132974 12.443084 12.455052 13.718129 13.729379 14.324092 5.426537 5.181172 7.029406 6.839492 4.779321 4.450924 7.896466 7.789834 2.583481 3.117153 9.445978 9.356301 2.530580 3.091140 10.378231 10.405541 0.000000 2.999291 5.275025 6.671488 4.244435 7.813132 2.806945 9.172668 2.186152 10.365494 1.107271 11.679089 2.164017 12.194338 12.551578 13.462993 13.788629 14.217155 5.136631 5.485309 6.770288 7.035701 4.427656 4.783752 7.698702 7.991817 3.141475 2.568013 9.222210 9.466558 3.099475 2.537668 10.514971 10.242186 1.777565 0.000000 2.422488 7.348885 8.664779 6.095941 9.930831 4.767817 11.235644 3.548199 12.512457 2.200866 13.787058 1.100584 14.370758 14.535943 15.593062 15.746182 16.249000 7.434257 7.459940 8.779812 8.794680 6.274750 6.265467 9.972894 10.039209 4.913457 4.919921 11.309443 11.363788 3.821979 3.849786 12.605883 12.508034 2.479356 2.525749 0.000000 2.428102 6.711598 7.852506 5.303202 9.232607 4.271228 10.419156 2.826273 11.785917 2.201281 12.974391 1.101519 13.614534 13.601426 14.769662 14.757837 15.313847 7.046047 6.849017 7.968735 7.783266 5.476066 5.190837 9.461483 9.347317 4.476259 4.793813 10.502334 10.391970 2.604112 3.130632 11.874678 11.930448 2.561901 3.102392 1.809930 0.000000 13.119719 6.882551 5.649590 8.064677 4.579565 9.321734 3.437003 10.544764 2.754197 11.806405 2.177767 13.070920 1.097602 3.431957 2.176745 3.916582 3.442266 6.735117 7.336032 5.383301 6.124515 7.874899 8.425410 4.401808 5.229802 9.666242 9.194945 2.989670 4.112107 10.836416 10.403480 3.746768 2.511143 12.090353 11.705504 13.959719 13.312042 0.000000 13.851404 7.097494 5.785708 8.260266 4.710696 9.592656 3.510713 10.789873 2.764232 12.116252 2.177926 13.345549 3.432311 1.097538 3.917556 2.177307 3.442846 7.519105 7.048142 6.146753 5.566785 8.494411 8.117108 5.334948 4.587190 9.575059 9.900829 4.130876 3.107641 10.688885 10.966383 2.500290 3.735820 12.113035 12.360624 14.261786 13.288708 4.340394 0.000000 15.105477 9.114842 7.742341 10.173556 6.800161 11.532736 5.418984 12.650117 4.732463 13.994393 3.455228 15.174719 2.177926 3.916233 1.096218 3.437996 2.179770 9.082953 9.589673 7.388689 8.004792 9.894972 10.400675 6.806851 7.403903 11.921591 11.485068 4.928802 5.718926 12.849152 12.428315 5.556662 4.804842 14.327149 13.953194 16.117007 15.339068 2.503672 5.013749 0.000000 15.745692 9.278127 7.841969 10.329168 6.888917 11.752818 5.465616 12.855123 4.737885 14.256861 3.454685 15.411951 3.915211 2.178162 3.438008 1.096232 2.179500 9.679099 9.370710 7.962444 7.585571 10.395076 10.151841 7.444918 6.963945 11.847435 12.058119 5.694222 5.043675 12.724496 12.903491 4.803718 5.544701 14.346091 14.507659 16.379442 15.318507 5.012791 2.503798 4.346191 0.000000 16.320448 10.131036 8.654156 11.159493 7.722663 12.604242 6.205745 13.686069 5.471456 15.101909 3.950452 16.245316 3.444313 3.444986 2.182801 2.182447 1.095897 10.338080 10.448479 8.482483 8.616237 11.005733 11.153648 8.032981 8.096669 12.878118 12.751126 6.011795 6.088606 13.696082 13.558602 5.959371 5.952445 15.342375 15.222425 17.227619 16.257156 4.348332 4.348642 2.514495 2.513948 0.000000 C16H25Cl 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 0 227.62419999999992 AuxInfo=1/0/N:2,4,3,6,5,8,17,7,15,16,10,9,13,14,12,11,1/E:(9,10)(13,14)/CRV:7.3,9.3,10.3,13.3,14.3,16.3/rA:42ClCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;s11;s13;s14;s15s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4610814 0.0640462 0.0628894 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 59771 LenC2= 9116 LenP2D= 28320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.13D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 207 207 207 207 207 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1083.43795644582 -1083.56399345235 -0.126037006523 -1083.80174476032 -0.237751307971 -1083.80113084963 0.000613910684 -1083.80568965252 -0.004558802890 -1083.80601409937 -0.000324446852 -1083.80602469382 -0.000010594445 -1083.80603940585 -0.000014712034 -1083.80603991716 -0.000000511301 -1083.80603978333 0.000000133827 -1083.80604003138 -0.000000248047 -1083.80604004031 -0.000000008936 -1083.80604004061 -0.000000000301 -1083.80604004064 -0.000000000027 -1083.80604004 14 1.078941373173e+03 -4.777907413965e+03 1.495869880101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791402. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.19D+02 7.91D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 5.63D+01 2.36D+00. 126 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.58D-01 4.70D-02. 125 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 2.25D-05 6.06D-04. 55 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 7.65D-09 9.76D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 4.44D-13 5.89D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 3.36D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 562 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.883 17.072 161.234 14.400 -12.355 146.055 293.047 35.908 300.071 35.823 -42.032 272.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2293.800S 2018-04-12T16:19:45.000+02:00 -100.67716 -9.95331 -9.90894 -9.90748 -9.90154 -9.90150 -9.90021 -9.89870 -9.89855 -9.89428 -9.89205 -9.89013 -9.88941 -9.88766 -9.88720 -9.88674 -9.88647 -9.15586 -6.98141 -6.96817 -6.96792 -0.77205 -0.76632 -0.73186 -0.71916 -0.70014 -0.67722 -0.66784 -0.64996 -0.61807 -0.58236 -0.54723 -0.53991 -0.52365 -0.51599 -0.51146 -0.50895 -0.45248 -0.43336 -0.42418 -0.41305 -0.40628 -0.40289 -0.39212 -0.38266 -0.37446 -0.36874 -0.36576 -0.36219 -0.35229 -0.34180 -0.33236 -0.32253 -0.31927 -0.31122 -0.30176 -0.30025 -0.29258 -0.29094 -0.28671 -0.28228 -0.27888 -0.27556 -0.27291 -0.26117 -0.24490 -0.24252 -0.22022 -0.21091 -0.03259 -0.03057 -0.02228 0.08064 0.08405 0.08839 0.09052 0.09616 0.09759 0.10600 0.10928 0.12582 0.13121 0.13414 0.13469 0.14097 0.14367 0.14490 0.14815 0.15547 0.15947 0.16172 0.16797 0.17287 0.17576 0.17759 0.18425 0.18729 0.19060 0.19482 0.19761 0.20210 0.21473 0.22242 0.22752 0.23413 0.23639 0.23954 0.24348 0.24425 0.25700 0.26850 0.26993 0.28304 0.28613 0.29598 0.29875 0.30428 0.30659 0.30722 0.30826 0.32079 0.32911 0.33089 0.33672 0.34712 0.35375 0.35866 0.36151 0.37254 0.37607 0.38111 0.38344 0.39185 0.40184 0.40881 0.41207 0.41896 0.42384 0.43299 0.44099 0.45121 0.46245 0.46976 0.47216 0.48913 0.49004 0.50042 0.50955 0.52216 0.52770 0.54263 0.55357 0.58039 0.58447 0.58719 0.61687 0.62537 0.63539 0.65882 0.67045 0.70826 0.71164 0.73368 0.75236 0.76406 0.80741 0.83036 0.85308 0.87356 0.89698 0.92092 0.92247 0.92522 0.94407 0.94729 0.96983 0.97553 0.98130 0.99553 1.01311 1.02193 1.02406 1.03879 1.04672 1.06770 1.09039 1.09971 1.11539 1.12456 1.13221 1.14712 1.15639 1.16630 1.17270 1.17613 1.18888 1.19522 1.21472 1.22687 1.24204 1.31417 1.31881 1.34670 1.39183 1.45266 1.49989 1.55667 5.91122 5.92288 5.93873 8.66361 22.33792 22.47389 22.52156 22.54603 22.55852 22.57135 22.60112 22.62629 22.64482 22.66141 22.67804 22.67981 22.68522 22.69075 22.69433 22.78264 217.53575 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.091376 -0.385239 -0.387825 -0.384155 -0.365627 -0.371890 -0.389980 -0.346060 -0.566114 -0.349867 0.504792 -0.591652 -0.412908 -0.418065 -0.230228 -0.229014 -0.244970 0.193478 0.193913 0.195488 0.196860 0.197185 0.193989 0.191013 0.194063 0.188618 0.194124 0.211269 0.210352 0.187581 0.217969 0.206134 0.203619 0.204080 0.229414 0.264781 0.255429 0.230465 0.230508 0.221965 0.221833 0.226045 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 Cl C C C C C C C C C C C C C C C C -0.091376 0.002152 0.004523 0.007019 0.019449 0.010853 0.031642 0.059490 -0.156360 0.083628 0.504792 -0.071443 -0.182443 -0.187557 -0.008263 -0.007181 -0.018924 0.00000 6.15587605e-02 -9.76304770e-01 1.04413619e-01 2.28883355e+02 1.70715125e+01 1.61233852e+02 1.43995793e+01 -1.23545514e+01 1.46054528e+02 -5.5113 -3.5668 -0.0022 0.0013 0.0017 8.7934 10.4910 18.7572 25.5829 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 7.8750 17.1484 25.4177 33.8762 51.7021 64.2423 69.9507 88.0981 106.1470 120.7895 137.2769 145.2389 155.1289 170.8838 214.2760 253.8545 318.3000 328.3168 335.9673 403.3801 409.4126 456.1813 487.0182 519.1272 584.0800 594.2642 617.6877 705.5938 722.1915 727.2707 739.1971 759.4789 764.4138 805.6843 809.2169 843.9137 853.3489 877.8111 914.8298 934.9544 974.9633 976.2011 984.6412 989.8256 992.8148 1003.0988 1017.2553 1026.4095 1031.5199 1051.8562 1056.9045 1068.8396 1077.5508 1080.1412 1084.6233 1108.0378 1111.6715 1170.9061 1172.3920 1186.2575 1194.2744 1211.9538 1216.3017 1227.0572 1245.4433 1255.5891 1274.6219 1274.9661 1281.2963 1287.0552 1294.3634 1296.7055 1299.8082 1307.6096 1326.5272 1327.7827 1343.8577 1353.7392 1356.1393 1364.1282 1382.0901 1439.7032 1444.3795 1450.3275 1459.9381 1460.5405 1464.2482 1465.5983 1471.1448 1478.3925 1483.2156 1484.9702 1488.6624 1592.4481 1614.1869 2948.3517 2948.7463 2950.6719 2954.4717 2955.3767 2961.5232 2967.2675 2968.6954 2978.1763 2983.2638 2988.2622 2996.7308 3010.4008 3018.2501 3023.9008 3035.0866 3045.1046 3048.5052 3052.2895 3112.5121 3113.4460 3128.9340 3129.8989 3141.2782 3160.5628 4.1291 5.8087 4.3829 3.3811 3.3514 2.0854 3.6656 3.1408 1.9278 2.4620 2.5578 2.3196 2.3302 3.6794 2.9023 3.0462 3.6089 3.5128 2.3402 2.8210 3.2691 3.3086 2.9814 3.0570 4.2741 4.2917 6.3556 1.7261 1.0612 1.0777 1.1186 1.9660 1.2024 1.3703 3.3089 1.4612 1.2546 1.4011 1.4687 1.4304 1.4656 2.2055 3.7112 6.1258 1.3718 1.7049 2.2718 2.2095 3.2159 1.9160 1.7078 1.5852 2.1669 2.0934 3.1006 1.3720 1.7981 1.0537 1.3862 1.1164 1.5940 1.3270 2.3703 1.4151 1.3346 1.3092 1.3155 1.2039 1.0563 1.0833 1.1473 1.0974 1.2408 1.2117 1.2665 1.3685 1.4695 1.6267 1.6497 1.6313 7.8860 2.1827 1.0795 1.1017 1.0761 1.0723 1.0644 1.0874 1.1033 1.1102 2.2468 1.1021 1.1022 6.0426 6.1817 1.0592 1.0587 1.0592 1.0617 1.0617 1.0597 1.0627 1.0593 1.0592 1.0963 1.0977 1.1001 1.1009 1.0982 1.0993 1.1028 1.0807 1.1002 1.0857 1.0868 1.0868 1.1111 1.0907 1.0958 1.1015 0.0002 0.0010 0.0017 0.0023 0.0053 0.0051 0.0106 0.0144 0.0128 0.0212 0.0284 0.0288 0.0330 0.0633 0.0785 0.1157 0.2154 0.2231 0.1556 0.2704 0.3229 0.4057 0.4166 0.4854 0.8591 0.8930 1.4287 0.5063 0.3261 0.3359 0.3601 0.6681 0.4140 0.5241 1.2766 0.6131 0.5383 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