Gaussian 09 GINC-KIMIK2028 CBGUSER 000192179 EM64L-G09RevD.01 19-Oct-2017 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 285.06789999999984 0 1 AuxInfo=1/0/N:13,14,15,16,11,12,10,18,19,17,8,9,1,2,4,7,6,5,3/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(17,18)/CRV:8.3,9.3,10.3,16.2,17.2,18.2/rA:38ClClNNN2N2N2CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4;s8s10;s9s10;s8;s8;s9;s9;s4s5s6;s1s6s7;s2s5s7;s10;s11;s11;s12;s12;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21435.inp" -scrdir="/scratch/" chk=000192179.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 000192179 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 35 35 14 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 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 19 8 9 25 10 17 38 17 19 17 18 18 19 11 13 14 12 15 16 11 12 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 1.7094 1.7106 1.4953 1.4954 1.0245 1.4968 1.3624 1.0235 1.3994 1.3587 1.4054 1.3551 1.3753 1.3713 1.5518 1.5442 1.5434 1.5516 1.5434 1.5442 1.5358 1.5359 1.1256 1.1057 1.1084 1.1083 1.1058 1.0947 1.0976 1.0938 1.0946 1.094 1.0991 1.0947 1.0939 1.0991 1.0946 1.0976 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 10 17 17 17 18 3 3 3 11 11 13 3 3 3 12 12 15 4 4 4 11 11 12 8 8 8 10 10 21 9 9 9 10 10 23 8 8 8 26 26 27 8 8 8 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 4 4 5 1 1 6 2 2 5 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 9 25 25 17 38 38 19 18 19 11 13 14 13 14 14 12 15 16 15 16 16 11 12 20 12 20 20 10 21 22 21 22 22 10 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 5 6 6 6 7 7 5 7 7 119.236 110.5312 110.5271 123.7701 117.952 118.2728 115.3357 115.5236 114.5723 109.4978 106.2502 113.1433 108.8692 110.2175 108.7105 109.5202 113.1261 106.2348 110.2153 108.8792 108.7134 108.6159 108.7717 109.015 110.3161 110.0492 110.0345 111.1427 109.7203 108.7167 110.6196 110.4212 106.0775 111.1849 108.7689 109.7165 110.3947 110.5701 106.0619 111.8827 111.0866 111.4413 106.8658 107.402 107.9334 111.464 111.7483 111.8452 107.0689 107.2095 107.227 111.4494 111.7668 111.8485 107.0767 107.1655 107.2552 111.8876 111.087 111.4299 106.8753 107.4035 107.929 120.5442 116.697 122.7587 117.4369 116.7945 125.7687 117.0604 116.8985 126.0411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 25 25 25 8 8 8 25 25 25 17 17 17 38 38 38 10 10 38 38 19 19 17 17 18 18 17 17 19 19 18 18 3 3 3 13 13 13 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 11 11 11 13 13 13 3 3 3 15 15 15 16 16 16 3 3 3 12 12 12 16 16 16 3 3 3 12 12 12 15 15 15 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 17 17 17 17 17 17 19 19 17 17 18 18 18 18 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 13 14 11 13 14 12 15 16 12 15 16 11 12 20 11 12 20 5 6 5 6 4 6 2 7 4 5 1 7 1 6 2 5 10 21 22 10 21 22 10 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 10 23 24 10 23 24 10 23 24 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 49.9324 167.356 -73.4371 179.6278 -62.9486 56.2583 -49.8634 73.5078 -167.3017 -179.5606 -56.1894 63.0011 122.8422 -117.0628 2.927 -57.9948 62.1002 -177.91 -0.5147 179.6073 -179.6752 0.4468 -179.7844 0.0859 179.9716 -0.0488 179.7989 -0.0761 -179.9864 0.0268 -179.979 0.0079 179.9836 0.004 -52.0338 -174.6986 69.7029 -167.8018 69.5333 -46.0652 73.0459 -49.619 -165.2175 67.1557 -52.183 -172.5795 -175.0029 65.6583 -54.7382 -54.9139 -174.2527 65.3508 -178.2671 -58.5039 61.7242 58.7611 178.5243 -61.2476 -60.4878 59.2754 179.5035 51.899 -69.8661 174.5269 -73.1729 165.062 49.455 167.6666 45.9015 -69.7055 178.1892 58.4135 -61.8661 -58.8238 -178.5995 61.1209 60.4376 -59.338 -179.6176 -67.1603 52.194 172.5775 174.9752 -65.6704 54.7131 54.8813 174.2357 -65.3808 177.794 -60.0616 57.0565 58.6635 -179.1921 -62.074 -62.9369 59.2076 176.3256 -177.6379 -56.8245 60.2279 -58.6023 62.2112 179.2636 63.0068 -176.1797 -59.1274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 227 228 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 38 38 38 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= 12880 NPrTT= 63289 LenC2= 11069 LenP2D= 34942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.50D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00230 0.00246 0.00282 0.00313 0.00437 0.00441 0.00583 0.01098 0.01320 0.01722 0.01953 0.02091 0.02129 0.02162 0.02189 0.02413 0.02752 0.03876 0.03991 0.04615 0.04746 0.04760 0.04971 0.05069 0.05258 0.05278 0.05450 0.05461 0.05513 0.05527 0.05539 0.05543 0.05623 0.05680 0.06357 0.06412 0.07088 0.07923 0.08197 0.08198 0.09296 0.10919 0.13845 0.13931 0.14246 0.15289 0.15835 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16007 0.16114 0.16170 0.16223 0.16548 0.18657 0.21899 0.22381 0.24370 0.25000 0.25005 0.25161 0.25312 0.25553 0.25746 0.26967 0.27680 0.27805 0.28053 0.28152 0.28223 0.28961 0.30296 0.31918 0.32271 0.32777 0.32783 0.32847 0.33054 0.33100 0.33783 0.33948 0.34050 0.34219 0.34281 0.34286 0.34315 0.34360 0.34381 0.34402 0.34628 0.34745 0.35126 0.43288 0.43615 0.43845 0.44905 0.48784 0.49341 0.51784 0.53095 0.54916 RFO step: Lambda=-8.39650403D-07. 1 2 3 0.00181978 0.00000247 0.00000000 0.00000251 0.00000180 0.00000180 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.41111 3.41477 2.81464 2.81568 1.94318 2.79744 2.56106 1.93545 2.61801 2.53449 2.62880 2.52934 2.57551 2.56686 2.93918 2.92965 2.95543 2.93880 2.95520 2.92962 2.92046 2.92233 2.08302 2.08977 2.09590 2.09563 2.08981 2.09252 2.08578 2.08843 2.09065 2.09020 2.08383 2.09036 2.09023 2.08431 2.09271 2.08572 2.08841 2.14251 1.95833 1.95826 2.19225 2.07432 2.01656 1.99394 1.99562 1.96051 1.88198 1.86014 2.00622 1.90062 1.92675 1.88500 1.88224 2.00595 1.85888 1.92732 1.90126 1.88504 1.92123 1.92375 1.84366 1.92134 1.92788 1.92474 1.96024 1.91160 1.88922 1.91823 1.89816 1.88463 1.96053 1.89070 1.91256 1.89733 1.91693 1.88401 1.93420 1.92308 1.93709 1.88699 1.87859 1.90250 1.92838 1.92289 1.96894 1.88153 1.87745 1.88171 1.92866 1.92254 1.96914 1.88222 1.87660 1.88176 1.93393 1.92325 1.93714 1.88728 1.87836 1.90248 2.08745 2.04050 2.15524 2.03507 2.01961 2.22850 2.02969 2.02094 2.23255 0.86760 2.90597 -1.28958 -2.99990 -0.96154 1.12610 -0.86669 1.29126 -2.90529 3.00079 -1.12444 0.96220 2.14007 -2.02042 0.05862 -1.01362 1.10907 -3.09507 -0.00838 3.13535 -3.13822 0.00551 -3.13719 0.00212 3.13909 -0.00331 3.14037 0.00101 -3.14108 -0.00374 3.14018 0.00281 -3.14130 0.00109 -0.87943 -3.01598 1.21641 -2.89129 1.25535 -0.79545 1.32525 -0.81130 -2.86210 1.13875 -0.94901 -3.05806 -3.11851 1.07691 -1.03214 -1.02580 -3.11357 1.06057 -2.98716 -0.90998 1.19381 1.16281 -3.04320 -0.93941 -0.91337 1.16381 -3.01558 0.87717 -1.21881 3.01293 -1.32775 2.85946 0.80801 2.88801 0.79203 -1.25942 2.96189 0.88390 -1.21984 -1.18748 3.01771 0.91398 0.88983 -1.18816 2.99129 -1.14034 0.94773 3.05690 3.11697 -1.07815 1.03102 1.02318 3.11124 -1.06277 3.12742 -1.02298 1.03678 1.00330 3.13609 -1.08735 -1.12645 1.00633 3.06609 -3.12493 -1.03280 1.02497 -1.00231 1.08982 -3.13559 1.12931 -3.06175 -1.00398 0.00001 0.00000 -0.00008 -0.00010 0.00004 -0.00001 0.00010 0.00002 -0.00007 0.00002 -0.00008 0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00002 0.00003 0.00002 0.00002 0.00000 0.00003 0.00002 -0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00003 0.00004 0.00001 0.00005 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00004 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00004 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-0.00257 -0.00048 0.00006 -0.00010 -0.00037 0.00016 0.00001 0.00026 0.00079 0.00064 0.00268 0.00273 0.00261 0.00249 0.00254 0.00242 0.00202 0.00207 0.00195 0.00260 0.00302 0.00264 0.00226 0.00267 0.00230 0.00293 0.00334 0.00297 -0.00023 0.00002 0.00021 -0.00029 -0.00003 0.00016 -0.00037 -0.00011 0.00008 0.00022 -0.00025 -0.00010 0.00018 -0.00029 -0.00013 0.00034 -0.00013 0.00003 -0.00019 -0.00019 -0.00052 -0.00054 -0.00005 0.00014 0.00004 0.00000 -0.00017 0.00002 -0.00013 0.00004 0.00006 0.00006 0.00018 -0.00002 0.00018 0.00016 0.00023 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00004 0.00002 0.00000 0.00006 0.00006 0.00010 0.00011 0.00008 0.00003 0.00012 0.00007 0.00004 0.00006 0.00006 0.00009 0.00056 0.00047 0.00053 0.00009 -0.00016 0.00006 -0.00001 -0.00003 0.00005 0.00005 0.00031 -0.00003 -0.00002 -0.00018 -0.00011 0.00001 0.00009 0.00029 -0.00023 0.00001 -0.00015 -0.00009 0.00001 -0.00010 -0.00001 0.00013 0.00006 -0.00003 0.00007 -0.00010 0.00008 -0.00012 0.00011 -0.00003 -0.00007 0.00009 -0.00014 0.00006 0.00011 -0.00001 0.00002 -0.00006 0.00016 -0.00003 -0.00008 -0.00012 -0.00020 0.00007 0.00016 0.00012 -0.00001 -0.00023 -0.00009 0.00009 0.00016 0.00002 0.00007 0.00004 -0.00002 -0.00012 0.00020 -0.00001 -0.00008 -0.00019 0.00004 0.00014 0.00006 0.00002 -0.00007 0.00005 0.00003 -0.00008 -0.00056 -0.00040 -0.00035 0.00182 0.00198 0.00203 0.00052 0.00030 0.00036 -0.00184 -0.00207 -0.00200 0.00182 0.00176 0.00177 0.00131 0.00125 0.00126 0.00030 -0.00061 0.00080 -0.00011 -0.00139 -0.00041 -0.00015 0.00091 -0.00039 -0.00134 -0.00361 0.00305 0.00399 -0.00262 0.00148 0.00043 0.00043 0.00030 0.00019 0.00005 -0.00008 -0.00019 0.00031 0.00017 0.00006 -0.00070 -0.00090 -0.00078 -0.00049 -0.00069 -0.00056 -0.00078 -0.00098 -0.00085 -0.00183 -0.00185 -0.00196 -0.00174 -0.00175 -0.00186 -0.00155 -0.00156 -0.00167 -0.00034 -0.00009 -0.00022 -0.00030 -0.00005 -0.00019 0.00001 0.00026 0.00013 0.00160 0.00161 0.00153 0.00150 0.00151 0.00143 0.00129 0.00129 0.00121 0.00062 0.00087 0.00068 0.00045 0.00070 0.00051 0.00081 0.00106 0.00087 -0.00009 0.00004 0.00014 -0.00004 0.00009 0.00019 -0.00019 -0.00006 0.00004 0.00008 -0.00012 -0.00005 -0.00003 -0.00024 -0.00016 0.00016 -0.00004 0.00003 3.41093 3.41458 2.81412 2.81515 1.94313 2.79758 2.56110 1.93545 2.61784 2.53451 2.62867 2.52938 2.57557 2.56692 2.93936 2.92963 2.95561 2.93896 2.95543 2.92961 2.92046 2.92238 2.08299 2.08976 2.09595 2.09566 2.08981 2.09258 2.08584 2.08853 2.09076 2.09028 2.08386 2.09048 2.09030 2.08435 2.09277 2.08579 2.08850 2.14308 1.95880 1.95879 2.19234 2.07416 2.01662 1.99393 1.99559 1.96057 1.88203 1.86044 2.00618 1.90060 1.92657 1.88488 1.88226 2.00604 1.85916 1.92709 1.90127 1.88489 1.92114 1.92376 1.84357 1.92133 1.92800 1.92480 1.96020 1.91167 1.88912 1.91831 1.89803 1.88473 1.96049 1.89063 1.91265 1.89718 1.91699 1.88412 1.93419 1.92310 1.93703 1.88715 1.87857 1.90242 1.92826 1.92269 1.96902 1.88169 1.87757 1.88170 1.92843 1.92245 1.96923 1.88239 1.87662 1.88183 1.93397 1.92323 1.93702 1.88748 1.87836 1.90240 2.08726 2.04054 2.15538 2.03514 2.01962 2.22842 2.02975 2.02096 2.23247 0.86704 2.90557 -1.28993 -2.99809 -0.95956 1.12813 -0.86617 1.29155 -2.90493 2.99895 -1.12651 0.96020 2.14189 -2.01867 0.06040 -1.01231 1.11031 -3.09381 -0.00808 3.13474 -3.13743 0.00539 -3.13858 0.00170 3.13894 -0.00240 3.13998 -0.00033 3.13850 -0.00069 -3.13902 0.00019 -3.13982 0.00152 -0.87901 -3.01568 1.21659 -2.89124 1.25527 -0.79564 1.32555 -0.81112 -2.86203 1.13805 -0.94991 -3.05884 -3.11900 1.07622 -1.03270 -1.02658 -3.11454 1.05972 -2.98900 -0.91183 1.19185 1.16107 -3.04495 -0.94127 -0.91491 1.16225 -3.01725 0.87683 -1.21889 3.01271 -1.32804 2.85941 0.80783 2.88802 0.79230 -1.25929 2.96349 0.88550 -1.21831 -1.18598 3.01922 0.91540 0.89112 -1.18687 2.99250 -1.13972 0.94861 3.05758 3.11741 -1.07745 1.03153 1.02398 3.11231 -1.06191 3.12733 -1.02294 1.03692 1.00326 3.13617 -1.08715 -1.12664 1.00627 3.06613 -3.12485 -1.03292 1.02492 -1.00233 1.08959 -3.13575 1.12947 -3.06179 -1.00395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000032 0.009320 0.001820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.961896e-06 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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 19 8 9 25 10 17 38 17 19 17 18 18 19 11 13 14 12 15 16 11 12 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 1.8051 1.807 1.4894 1.49 1.0283 1.4803 1.3553 1.0242 1.3854 1.3412 1.3911 1.3385 1.3629 1.3583 1.5553 1.5503 1.5639 1.5551 1.5638 1.5503 1.5454 1.5464 1.1023 1.1059 1.1091 1.109 1.1059 1.1073 1.1037 1.1051 1.1063 1.1061 1.1027 1.1062 1.1061 1.103 1.1074 1.1037 1.1051 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 10 10 17 17 17 18 3 3 3 11 11 13 3 3 3 12 12 15 4 4 4 11 11 12 8 8 8 10 10 21 9 9 9 10 10 23 8 8 8 26 26 27 8 8 8 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 4 4 5 1 1 6 2 2 5 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 9 25 25 17 38 38 19 18 19 11 13 14 13 14 14 12 15 16 15 16 16 11 12 20 12 20 20 10 21 22 21 22 22 10 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 5 6 6 6 7 7 5 7 7 122.7571 112.2038 112.2001 125.6068 118.8496 115.5402 114.2444 114.3404 112.3291 107.8296 106.5782 114.9477 108.8974 110.3945 108.0023 107.8446 114.9324 106.5058 110.4273 108.934 108.0049 110.0783 110.2227 105.6341 110.0848 110.4592 110.2794 112.3132 109.5265 108.2442 109.9066 108.7565 107.9811 112.3298 108.3294 109.5816 108.7088 109.8318 107.9459 110.8215 110.1846 110.9869 108.1163 107.6354 109.0053 110.4882 110.1736 112.8122 107.8037 107.5698 107.814 110.5039 110.1534 112.8235 107.8435 107.5212 107.8168 110.8063 110.1939 110.9899 108.1334 107.6224 109.0042 119.6018 116.9119 123.4861 116.6011 115.7149 127.6836 116.2929 115.7912 127.9159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 25 25 25 8 8 8 25 25 25 17 17 17 38 38 38 10 10 38 38 19 19 17 17 18 18 17 17 19 19 18 18 3 3 3 13 13 13 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 11 11 11 13 13 13 3 3 3 15 15 15 16 16 16 3 3 3 12 12 12 16 16 16 3 3 3 12 12 12 15 15 15 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 17 17 17 17 17 17 19 19 17 17 18 18 18 18 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 11 13 14 11 13 14 12 15 16 12 15 16 11 12 20 11 12 20 5 6 5 6 4 6 2 7 4 5 1 7 1 6 2 5 10 21 22 10 21 22 10 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 10 23 24 10 23 24 10 23 24 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 49.7099 166.4998 -73.8877 -171.8819 -55.092 64.5205 -49.6578 73.9837 -166.4607 171.9327 -64.4259 55.1297 122.6171 -115.7617 3.3588 -58.0763 63.545 -177.3345 -0.48 179.6425 -179.807 0.3155 -179.7478 0.1212 179.8566 -0.1895 179.9301 0.0578 180.0294 -0.214 -180.0808 0.1609 -179.9834 0.0625 -50.3879 -172.8029 69.695 -165.6586 71.9263 -45.5757 75.9311 -46.4839 -163.986 65.2456 -54.3744 -175.214 -178.6776 61.7025 -59.1371 -58.7742 -178.3941 60.7663 -171.1519 -52.1383 68.4 66.624 -174.3624 -53.8241 -52.3321 66.6815 -172.7802 50.2581 -69.8324 172.6282 -76.0742 163.8352 46.2958 165.4707 45.3802 -72.1592 169.7036 50.6436 -69.8916 -68.0377 172.9023 52.3671 50.9833 -68.0767 171.3881 -65.3364 54.3011 175.1475 178.589 -61.7735 59.073 58.6236 178.2612 -60.8924 179.1881 -58.6122 59.4029 57.4848 179.6845 -62.3004 -64.541 57.6587 175.6738 -179.0453 -59.1751 58.7265 -57.4279 62.4423 -179.6561 64.7044 -175.4254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.06789999999984 AuxInfo=1/0/N:13,14,15,16,11,12,10,18,19,17,8,9,1,2,4,7,6,5,3/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(17,18)/CRV:8.3,9.3,10.3,16.2,17.2,18.2/rA:38ClClNNN2N2N2CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4;s8s10;s9s10;s8;s8;s9;s9;s4s5s6;s1s6s7;s2s5s7;s10;s11;s11;s12;s12;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.259609 0.000000 9.237277 7.730104 0.000000 4.980944 5.022676 4.262613 0.000000 4.456112 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3.088423 2.602837 2.646289 3.152465 5.577055 6.174992 5.004500 5.330277 5.437034 6.149911 4.974639 5.503273 6.168990 4.985665 6.211440 5.043305 5.387988 0.000000 0.4927567 0.1378592 0.1275439 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= 230 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 63289 LenC2= 11041 LenP2D= 34813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.44D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 230 231 231 232 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1660.91913421999 -1660.59432285038 0.324811369609 -1661.02505472047 -0.430731870094 -1659.19838230609 1.826672414385 -1661.32704297692 -2.128660670837 -1661.34327083526 -0.016227858338 -1661.37824447627 -0.034973641007 -1661.38109683038 -0.002852354106 -1661.38141903305 -0.000322202677 -1661.38147894060 -0.000059907546 -1661.38170068615 -0.000221745556 -1661.38170063146 0.000000054689 -1661.38170119567 -0.000000564204 -1661.38170142600 -0.000000230333 -1661.38170148258 -0.000000056581 -1661.38170148446 -0.000000001877 -1661.38170148448 -0.000000000025 -1661.38170148455 -0.000000000068 -1661.38170148457 -0.000000000018 -1661.38170148 19 1.655604938711e+03 -7.335830419521e+03 2.306002423467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13153335e+00 1.25742422e-02 -3.82262181e-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 17 17 7 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 -0.032626316 -0.016823957 -0.014980896 -0.003883259 0.024100152 0.031044055 -0.011409973 -0.004287028 -0.003136840 -0.000001165 0.012744878 0.016172256 0.001330544 -0.004541474 -0.006022588 0.003474199 0.003148451 0.003333000 0.001018978 0.000505258 0.000453629 0.007210904 -0.004539772 -0.002094758 0.006171203 0.001076395 -0.005977699 -0.010184190 -0.002256424 0.000157095 0.005093155 -0.001238621 0.000626423 0.004466554 0.002326796 -0.001825726 -0.001304362 -0.001281251 -0.002907672 -0.006246047 0.001639692 0.005014133 -0.006515856 0.002960711 0.004007958 -0.001128471 -0.002731822 -0.001949123 -0.017535858 -0.001088596 0.002148933 0.047030128 0.023296653 0.020348078 0.005718095 -0.034535389 -0.044499633 -0.004081567 -0.010199059 -0.012936245 -0.000031096 0.002019128 0.001613932 0.000116499 0.002359796 -0.002561429 0.001045458 -0.003046141 0.001409499 0.000154114 0.000864859 0.002321818 0.005206103 0.000936515 0.000012284 0.006410294 0.003974452 0.003638332 -0.001451568 -0.000146184 -0.004889309 -0.003186665 -0.005007747 0.005718881 -0.002189520 -0.006348892 0.004659306 0.007902092 0.002619948 0.000346233 -0.000312239 -0.002468082 0.003673382 -0.004232830 0.005491221 -0.004096070 0.008134602 0.001381351 0.001316981 -0.001460441 0.004079072 -0.001076806 0.006481529 0.003747111 0.003801814 -0.000619202 -0.004849405 -0.001382931 -0.005107220 0.005984576 -0.002430958 -0.003456607 0.000132829 0.000950661 0.047030128 0.010249320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1661.39664496247 -1661.39666783294 -0.000022870470 -1661.39666681083 0.000001022109 -1661.39666863563 -0.000001824799 -1661.39666866942 -0.000000033790 -1661.39666870114 -0.000000031719 -1661.39666870190 -0.000000000758 -1661.39666870203 -0.000000000130 -1661.39666870203 0.000000000000 -1661.39666870 9 1.655272273534e+03 -7.312919158267e+03 2.294693437805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 -100.719066 -100.718382 -14.059786 -14.039055 -14.038791 -14.037496 -13.981116 -10.048033 -10.047419 -10.047152 -9.957534 -9.950624 -9.950290 -9.908382 -9.907699 -9.889679 -9.889370 -9.888488 -9.888162 -9.198080 -9.197388 -7.024139 -7.023473 -7.010650 -7.009947 -7.008898 -7.008188 -0.989839 -0.912609 -0.878469 -0.846667 -0.834762 -0.782769 -0.780321 -0.740802 -0.730438 -0.668041 -0.630183 -0.627400 -0.625356 -0.619670 -0.619640 -0.578395 -0.541417 -0.527175 -0.519173 -0.484510 -0.455362 -0.450147 -0.437521 -0.436086 -0.426659 -0.406892 -0.405897 -0.399757 -0.384014 -0.382899 -0.367400 -0.365503 -0.356110 -0.354664 -0.348477 -0.344597 -0.339417 -0.331819 -0.324714 -0.323801 -0.313493 -0.301661 -0.299453 -0.289698 -0.287970 -0.286472 -0.279811 -0.277398 -0.271455 -0.246368 -0.243714 -0.234154 -0.172996 -0.099104 -0.080893 -0.039424 -0.006812 0.038133 0.045458 0.051223 0.077819 0.080287 0.090270 0.100435 0.103221 0.106556 0.113843 0.122885 0.124900 0.130268 0.134157 0.135515 0.145345 0.149240 0.159842 0.162895 0.165547 0.167411 0.168988 0.171613 0.179632 0.182776 0.188108 0.193771 0.203899 0.214258 0.220683 0.223952 0.226141 0.231962 0.234445 0.240779 0.246253 0.265440 0.270048 0.273793 0.275044 0.288535 0.298210 0.299008 0.317260 0.318684 0.328235 0.331275 0.333796 0.339352 0.344960 0.352028 0.355180 0.369910 0.377956 0.380642 0.382659 0.392606 0.393997 0.408473 0.413526 0.422828 0.446743 0.453129 0.470444 0.473499 0.481400 0.501093 0.516173 0.525745 0.531499 0.532589 0.549564 0.559105 0.565365 0.580596 0.583443 0.600078 0.608439 0.623937 0.662293 0.663532 0.682481 0.694647 0.697483 0.708742 0.715502 0.732605 0.737793 0.747026 0.760680 0.768204 0.778372 0.804620 0.832917 0.834570 0.838220 0.880635 0.904407 0.916553 0.941821 0.954276 0.956759 0.966121 1.009099 1.025371 1.040024 1.045387 1.052774 1.059937 1.063917 1.072830 1.098100 1.107771 1.116712 1.128531 1.131381 1.151246 1.154894 1.190578 1.201996 1.230468 1.253588 1.281011 1.288114 1.297462 1.339516 1.344712 1.363666 1.418976 1.428273 1.469274 1.533758 1.614733 5.856013 5.868062 5.875740 5.886358 5.889985 5.896847 8.764583 8.873256 22.364023 22.399603 22.409290 22.486825 22.544191 22.581807 22.623625 22.643259 22.643470 22.666308 22.680510 22.694720 31.444248 31.470037 31.493165 31.502419 31.560147 217.660900 217.787295 137.016760 137.016768 22.044521 22.045048 22.044974 22.045187 22.047869 15.956867 15.956876 15.957062 15.958209 15.961863 15.961897 15.955987 15.956014 15.955733 15.955740 15.955991 15.956008 21.398076 21.398071 20.478403 20.478373 20.496920 20.496937 20.498863 20.498900 1.818633 1.947235 2.151227 1.908774 1.816844 2.775649 2.878852 1.389202 1.637103 1.546250 1.854033 1.379122 1.402905 1.997880 1.484274 1.632722 1.752875 1.454622 1.638745 1.422730 1.383839 1.196113 1.273469 1.989869 1.150058 1.076427 1.467330 1.866931 1.140430 1.039562 1.066609 1.348022 1.576107 1.250974 1.081139 1.061363 1.919149 1.115958 1.284936 1.189938 1.248262 1.276005 1.354219 1.575095 1.436784 2.210576 2.409560 2.277085 2.249640 2.055343 2.075672 1.849377 1.756706 1.999601 2.038622 3.117630 2.922315 2.372265 1.219538 1.308376 1.229453 1.004350 1.598106 1.179876 1.721494 1.153230 1.225340 1.164867 1.248227 1.236419 1.227630 1.382545 1.357250 1.494126 1.033785 1.752701 1.026319 1.148821 1.194982 1.402559 1.293525 2.136739 1.245220 1.137793 1.565777 1.221632 1.518534 1.648475 1.312798 1.541120 1.553554 1.447283 1.483996 1.217029 2.131644 1.831295 1.765039 1.709792 1.298667 1.356231 1.519650 1.687256 1.521448 1.792779 1.451386 1.400799 2.157967 2.419509 1.680846 2.528647 2.006473 1.878588 2.349992 2.938658 2.283782 2.699144 1.977770 1.779598 3.214442 1.965252 2.125750 3.394599 2.070720 2.201414 3.366569 2.803708 1.995228 2.006979 2.110307 2.517139 2.174934 2.735118 2.109634 2.193229 2.085738 2.197987 2.411426 2.703952 2.415564 3.009729 2.626209 2.837510 3.037225 2.439709 2.322815 2.411387 2.605785 2.667406 2.347408 2.569168 2.695203 2.732957 2.824271 2.854325 2.689304 2.775529 2.964834 2.843686 2.871589 3.064386 3.050472 2.838842 2.789995 2.769942 2.757866 2.709310 2.680025 2.749217 2.894040 2.992936 2.648780 3.063460 2.924449 2.707493 3.082999 2.731741 2.885817 2.866566 2.725414 2.858681 2.734560 3.796676 3.308207 3.726049 2.807888 3.814809 4.060935 3.222414 3.676347 3.670843 16.517687 16.516301 16.516082 16.579816 16.518032 16.579865 34.841915 34.905566 57.395535 57.400310 57.400202 57.420219 57.412809 57.411203 57.388931 57.391959 57.387303 57.401450 57.379611 57.390654 80.074041 80.070623 80.071618 80.071638 80.071270 561.884235 562.022764 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74386 1.22397 0.97512 1.00950 1.10085 0.90445 1.78891 1.79827 1.79982 0.22811 0.22769 0.22742 0.74982 0.86570 0.88725 0.67695 0.87446 0.89256 0.74386 1.22397 0.97514 1.00942 1.10099 0.90362 1.80408 1.79383 1.78910 0.22682 0.22809 0.22836 0.94469 0.80845 0.74912 0.95225 0.79608 0.70129 1.15929 0.83102 0.81695 0.81715 0.92444 1.01458 1.12155 0.14219 0.21407 0.35523 1.15913 0.83111 0.82472 0.72452 0.96634 1.09355 1.05727 0.08185 0.32690 0.26078 1.15969 0.83038 0.88537 0.71047 1.06666 0.94911 0.93618 0.13206 0.21562 0.11142 1.15971 0.83036 0.88573 0.72009 0.90461 0.99255 1.04714 -0.13018 0.29108 0.29625 1.15976 0.83031 0.89167 0.71712 1.09170 0.90727 0.93358 0.16493 0.12036 0.07390 1.17445 0.81402 0.73434 0.47248 0.86500 0.82968 0.82915 0.03229 -0.02110 -0.03460 1.17445 0.81402 0.73438 0.47265 0.84035 0.82230 0.86121 0.03379 -0.03481 -0.02476 1.17433 0.81401 0.72808 0.59481 0.77775 0.89259 0.92721 0.00626 0.07333 0.13357 1.17430 0.81410 0.72395 0.64816 0.86815 0.87394 0.92024 0.07212 0.14230 0.20000 1.17430 0.81410 0.72440 0.64521 0.88286 0.90115 0.87766 0.10867 0.17218 0.13178 1.17427 0.81421 0.72602 0.70831 0.89019 0.88366 0.92958 0.18679 0.17671 0.25413 1.17427 0.81424 0.72479 0.70066 0.91690 0.91520 0.86951 0.23379 0.21149 0.15463 1.17427 0.81424 0.72480 0.70111 0.91567 0.88443 0.90158 0.23026 0.18074 0.18924 1.17427 0.81421 0.72605 0.70846 0.90291 0.92155 0.87887 0.21191 0.23942 0.16689 1.17442 0.81429 0.78873 0.22413 0.88176 0.82047 0.83901 -0.00412 0.18393 0.16620 1.17443 0.81425 0.77458 0.49915 0.85781 0.82151 0.84450 0.09895 0.18130 0.19775 1.17442 0.81426 0.77572 0.49495 0.89513 0.81027 0.81905 0.24534 0.13432 0.08320 0.51323 0.20654 0.51301 0.27396 0.51188 0.29308 0.51185 0.29300 0.51304 0.27375 0.50597 0.24863 0.51074 0.28237 0.50972 0.25561 0.51058 0.27850 0.51060 0.27382 0.51045 0.28199 0.51489 0.26420 0.51065 0.27303 0.51044 0.28232 0.51482 0.26454 0.51070 0.28264 0.50975 0.25556 0.51059 0.27815 0.48771 0.18550 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 Cl Cl N 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 0.025281 0.020826 -0.396468 -0.326174 0.003037 0.002657 0.109398 0.304282 0.306427 -0.121932 -0.437258 -0.432324 -0.743864 -0.715485 -0.716330 -0.744542 0.111188 -0.264214 -0.246681 0.280230 0.213023 0.195034 0.195154 0.213214 0.245394 0.206891 0.234676 0.210921 0.215574 0.207561 0.220908 0.216319 0.207245 0.220637 0.206663 0.234696 0.211253 0.326784 0.00000 2.41679953e+00 -6.51264928e-02 -5.26274673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1429 -0.1655 -1.3377 6.2890 -145.2105 -127.7506 -131.3734 0.2800 5.9215 -3.7876 -10.4324 7.0276 3.4048 0.2800 5.9215 -3.7876 266.9907 25.0336 -88.0493 49.6711 28.1989 -32.8318 50.8530 2.9399 -28.4392 6.4901 -8757.8776 -1493.1167 -1575.7606 -252.7566 518.0594 -319.1029 -101.8450 345.5698 -84.3840 -1660.1486 -1731.7743 -493.4563 -66.3222 101.8552 -111.4336 0 -1661.3966687 7.43E-9 6.892E-5 -7.7562189,5.2248247,2.5313942,0.2081473,4.4024757,-2.8159837 C01 [X(C12H19Cl2N5)] 2.4167995 -0.0651265 -0.5262747 @ -0.000021660 0.000095338 -0.000066778 0.000014075 -0.000006882 0.000019214 -0.000115942 0.000069345 0.000079652 0.000107531 0.000022341 0.000022049 0.000054076 -0.000052012 -0.000062263 0.000061777 0.000182535 -0.000101463 0.000056054 0.000106689 -0.000100798 0.000046534 0.000015406 -0.000100149 0.000071127 -0.000101473 -0.000023832 -0.000028882 -0.000033094 -0.000034936 -0.000015467 -0.000038779 0.000048533 -0.000021704 0.000078924 -0.000026016 0.000054471 -0.000007375 -0.000049011 -0.000066447 0.000054958 0.000010518 -0.000028998 -0.000021174 0.000083276 0.000073562 -0.000034217 -0.000025831 -0.000201805 -0.000051812 0.000120704 0.000021347 -0.000357396 0.000332285 -0.000080227 0.000099453 -0.000040143 -0.000008311 0.000011884 0.000017191 0.000018420 0.000015368 -0.000001589 -0.000006818 0.000005697 -0.000034005 0.000000847 -0.000040599 0.000003735 0.000012164 -0.000013257 0.000001468 0.000040181 0.000005850 0.000006256 -0.000013592 0.000006765 0.000006636 -0.000022965 -0.000003860 0.000008599 -0.000010695 -0.000026648 0.000033969 0.000002847 -0.000035392 0.000005679 0.000045127 0.000014496 -0.000013093 0.000012295 0.000030535 -0.000009735 -0.000020631 0.000019027 -0.000053938 0.000031447 0.000004153 -0.000017489 0.000017955 -0.000009403 -0.000000355 -0.000015004 -0.000007918 -0.000002281 -0.000025276 -0.000009894 -0.000005151 -0.000026565 0.000021941 -0.000019278 -0.000010847 -0.000009522 -0.000011630 285.06789999999984 AuxInfo=1/0/N:13,14,15,16,11,12,10,18,19,17,8,9,1,2,4,7,6,5,3/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(17,18)/CRV:8.3,9.3,10.3,16.2,17.2,18.2/rA:38ClClNNN2N2N2CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4;s8s10;s9s10;s8;s8;s9;s9;s4s5s6;s1s6s7;s2s5s7;s10;s11;s11;s12;s12;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000192179 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H19Cl2N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.06789999999984 0 1 AuxInfo=1/0/N:13,14,15,16,11,12,10,18,19,17,8,9,1,2,4,7,6,5,3/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(17,18)/CRV:8.3,9.3,10.3,16.2,17.2,18.2/rA:38ClClNNN2N2N2CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4;s8s10;s9s10;s8;s8;s9;s9;s4s5s6;s1s6s7;s2s5s7;s10;s11;s11;s12;s12;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22019.inp" -scrdir="/scratch/" chk=000192179-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 000192179 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 35 35 14 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 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000659 0.000108 0.052990 0.015686 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.339044e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1701.5567162358 244 556 244 80 80 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 38 38 38 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 0 285.06789999999984 AuxInfo=1/0/N:13,14,15,16,11,12,10,18,19,17,8,9,1,2,4,7,6,5,3/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(17,18)/CRV:8.3,9.3,10.3,16.2,17.2,18.2/rA:38ClClNNN2N2N2CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4;s8s10;s9s10;s8;s8;s9;s9;s4s5s6;s1s6s7;s2s5s7;s10;s11;s11;s12;s12;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.375476 0.000000 9.262558 7.723467 0.000000 5.025363 5.053832 4.241869 0.000000 4.512834 2.685368 5.600143 2.368741 0.000000 2.685800 4.511303 6.577045 2.340626 2.445628 0.000000 2.692712 2.691885 7.943790 4.106450 2.425455 2.424719 0.000000 8.759235 7.184548 1.489445 3.872459 5.098365 6.116227 7.399987 0.000000 8.725676 7.087936 1.489996 3.874542 5.033060 6.092956 7.335214 2.615363 0.000000 6.428373 5.374401 2.867040 1.480343 2.901499 3.751976 5.127361 2.575406 2.576311 0.000000 7.288884 6.408065 2.460931 2.480044 4.033155 4.663369 6.163610 1.555348 3.007693 1.545440 0.000000 7.249537 6.301796 2.461441 2.483047 3.951968 4.633525 6.087409 3.007683 1.555146 1.546432 2.534025 0.000000 9.733346 8.527912 2.437121 4.992089 6.417753 7.154664 8.600608 1.550304 3.859440 3.905207 2.526746 4.300009 0.000000 9.090873 6.607599 2.574764 4.524067 5.021030 6.552515 7.346925 1.563943 3.365784 3.224067 2.561323 3.893861 2.519529 0.000000 9.051172 6.473131 2.574903 4.528404 4.937228 6.526541 7.264564 3.366382 1.563823 3.226900 3.895738 2.561568 4.750943 3.397151 0.000000 9.678465 8.380008 2.436401 4.994910 6.323508 7.118479 8.499340 3.858267 1.550290 3.906100 4.298694 2.527147 4.774607 4.750196 2.519461 0.000000 3.962539 3.957285 5.389230 1.355256 1.385390 1.391102 2.751455 4.928759 4.896229 2.522754 3.589562 3.545682 6.107271 5.258025 5.220718 6.059541 0.000000 1.805083 3.927722 7.680765 3.525498 2.707887 1.338469 1.362899 7.171084 7.127944 4.815422 5.777847 5.725458 8.262811 7.396534 7.344556 8.194766 2.293794 0.000000 3.923984 1.807017 6.929644 3.543320 1.341194 2.704372 1.358326 6.393870 6.319429 4.238654 5.321746 5.233964 7.683415 6.190877 6.093325 7.570860 2.289994 2.260360 0.000000 6.508941 4.530666 3.263437 2.070254 2.373796 3.945757 4.779272 2.866377 2.866084 1.102287 2.189593 2.188177 4.328757 2.943434 2.945371 4.328653 2.567560 4.768140 3.682108 0.000000 7.014803 6.113040 3.420291 2.722894 3.898384 4.535240 5.862777 2.189023 4.018877 2.185204 1.105857 3.496887 2.860034 2.689229 4.690227 5.377317 3.541629 5.533775 5.064738 2.514413 0.000000 7.385568 7.243556 2.765235 2.712758 4.714846 4.813270 6.649334 2.174702 3.379098 2.172738 1.109105 2.777489 2.623064 3.495349 4.573100 4.368537 3.973427 6.048649 5.977083 3.092664 1.791728 0.000000 7.343813 7.147176 2.768058 2.713714 4.643161 4.781706 6.575826 3.381287 2.175541 2.172881 2.778158 1.108963 4.372955 4.573385 3.495750 2.623598 3.931371 5.995728 5.896353 3.091121 3.784946 2.559704 0.000000 6.943290 5.918735 3.421112 2.726264 3.751229 4.481143 5.722961 4.018209 2.189572 2.185132 3.496096 1.105879 5.378191 4.686781 2.689232 2.863372 3.463400 5.438140 4.903554 2.510586 4.341910 3.784306 1.791230 0.000000 10.279069 8.486466 1.028284 5.263477 6.509174 7.594503 8.887220 2.105561 2.106009 3.864756 3.381159 3.381569 2.622833 2.862781 2.862157 2.622091 6.384319 8.677876 7.821907 4.142470 4.246060 3.661036 3.663949 4.246974 0.000000 10.762595 9.198945 2.735564 5.957898 7.241500 8.162529 9.499797 2.202270 4.209614 4.749476 3.503249 4.974456 1.107313 2.752989 4.928496 4.971381 7.051130 9.242634 8.504181 5.047582 3.848974 3.676699 5.112390 6.015780 2.484768 0.000000 9.774858 9.116494 2.634296 5.056604 6.809805 7.212576 8.909975 2.191470 3.994283 4.120725 2.778834 4.304899 1.103746 3.492249 5.165038 4.643831 6.289486 8.414353 8.098841 4.777812 3.276689 2.417161 4.095945 5.409718 2.871188 1.790103 0.000000 9.597846 8.481804 3.414716 5.172328 6.464019 7.137456 8.508941 2.202740 4.748292 4.271147 2.770206 4.981933 1.105150 2.771324 5.537458 5.789365 6.166114 8.182422 7.647308 4.622204 2.661899 2.904984 5.076386 6.038647 3.673474 1.785774 1.798355 0.000000 9.070754 6.655801 3.509545 4.828172 5.197902 6.654212 7.363238 2.209317 4.383654 3.747449 2.866428 4.701147 2.699406 1.106326 4.455224 5.784343 5.444324 7.431164 6.265785 3.455089 2.556992 3.764548 5.310785 5.506587 3.811002 2.997442 3.739344 2.488221 0.000000 10.155513 7.396243 2.793591 5.530771 5.985105 7.605594 8.338733 2.205103 3.657471 4.153135 3.521784 4.543975 2.813935 1.106086 3.504505 4.843820 6.286811 8.440536 7.133821 3.857827 3.747869 4.345007 5.217505 5.307538 2.670936 2.592489 3.810137 3.202761 1.787649 0.000000 8.547345 5.642750 2.951137 4.177468 4.248193 6.065548 6.599546 2.235885 3.239942 2.911559 2.797807 3.626035 3.504936 1.102715 2.892036 4.724937 4.709032 6.791187 5.366282 2.289643 2.925531 3.861276 4.504399 4.203245 3.365928 3.807716 4.378076 3.762291 1.782266 1.784850 0.000000 9.029748 6.462649 3.508136 4.853965 5.090604 6.635187 7.254729 4.388935 2.209297 3.767873 4.714641 2.878934 5.786643 4.460932 1.106169 2.689070 5.408474 7.371191 6.134045 3.477052 5.524042 5.320297 3.772590 2.573832 3.802687 5.993653 6.112337 6.583041 5.490146 4.587503 3.845277 0.000000 10.115448 7.271998 2.782953 5.526062 5.908479 7.577235 8.261560 3.639547 2.204749 4.145089 4.530314 3.520521 4.826317 3.480961 1.106101 2.825788 6.248771 8.389921 7.044082 3.846839 5.292344 5.204440 4.346161 3.751757 2.660125 4.750194 5.314731 5.661897 4.563242 3.230913 3.144958 1.787987 0.000000 8.505084 5.531411 2.962728 4.169899 4.172557 6.033738 6.526767 3.254430 2.236111 2.907533 3.632536 2.787730 4.741328 2.910759 1.102967 3.503753 4.669620 6.740411 5.281346 2.283834 4.212615 4.508029 3.853470 2.906010 3.381288 5.003844 5.317165 5.343450 3.852553 3.190707 2.120073 1.781789 1.785096 0.000000 10.711378 9.057341 2.735119 5.960326 7.155281 8.129796 9.405145 4.208663 2.202140 4.750190 4.973489 3.503442 4.971759 4.928131 2.751507 1.107413 7.008444 9.179845 8.399195 5.047268 6.015058 5.108367 3.677939 3.851367 2.484216 4.919831 4.916706 6.038898 5.995842 4.768217 4.984098 2.978053 2.605415 3.810627 0.000000 9.726368 8.993231 2.632697 5.059039 6.730627 7.180698 8.822950 3.992020 2.191556 4.121197 4.302428 2.780134 4.642724 5.163335 3.492178 1.103718 6.248178 8.354928 8.003717 4.777428 5.407110 4.090211 2.419329 3.281549 2.869450 4.914965 4.260414 5.660985 6.109874 5.327326 5.302954 3.732085 3.818325 4.377426 1.790355 0.000000 9.519085 8.271198 3.414300 5.176423 6.331703 7.086234 8.364068 4.747581 2.202757 4.272713 4.980984 2.770308 5.789525 5.537226 2.772392 1.105138 6.099412 8.085225 7.487248 4.622749 6.038639 5.072193 2.903332 2.665669 3.673048 6.038768 5.661955 6.764187 6.578470 5.682173 5.328024 2.479829 3.221424 3.755697 1.785696 1.798312 0.000000 4.991953 5.936844 4.552620 1.024195 3.269172 2.447014 4.627855 4.254722 4.283020 2.168761 2.794640 2.836568 5.152187 5.159462 5.191532 5.194394 2.020542 3.772316 4.310402 2.999019 3.088423 2.602837 2.646289 3.152465 5.577056 6.174992 5.004501 5.330277 5.437034 6.149911 4.974639 5.503274 6.168990 4.985665 6.211440 5.043306 5.387988 0.000000 C12H19Cl2N5 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 0 285.06789999999984 AuxInfo=1/0/N:13,14,15,16,11,12,10,18,19,17,8,9,1,2,4,7,6,5,3/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(17,18)/CRV:8.3,9.3,10.3,16.2,17.2,18.2/rA:38ClClNNN2N2N2CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4;s8s10;s9s10;s8;s8;s9;s9;s4s5s6;s1s6s7;s2s5s7;s10;s11;s11;s12;s12;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4927566 0.1378592 0.1275439 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= 12880 NPrTT= 63289 LenC2= 11041 LenP2D= 34813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.44D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 232 232 233 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1660.95019352630 -1660.45877396046 0.491419565834 -1661.13151200281 -0.672738042344 -1661.32926480787 -0.197752805063 -1661.34981680619 -0.020551998316 -1661.39300821243 -0.043191406240 -1661.39646110439 -0.003452891958 -1661.39669174641 -0.000230642027 -1661.39676694993 -0.000075203516 -1661.39677335500 -0.000006405073 -1661.39658835403 0.000185000968 -1661.39658884093 -0.000000486892 -1661.39658915976 -0.000000318836 -1661.39658939671 -0.000000236944 -1661.39658944210 -0.000000045394 -1661.39658944457 -0.000000002472 -1661.39658944477 -0.000000000196 -1661.39658944481 -0.000000000043 -1661.39658944476 0.000000000056 -1661.39658944 19 1.655272718420e+03 -7.312919421511e+03 2.294693397410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085196. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.79D+02 1.28D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.68D+02 3.68D+00. 114 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.08D+00 1.73D-01. 114 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.66D-03 5.03D-03. 67 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 4.10D-07 6.76D-05. 13 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 5.07D-11 1.22D-06. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.46D-14 3.32D-08. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 538 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.297 -1.673 187.984 0.511 -1.654 138.382 403.054 8.479 360.214 0.379 -6.871 208.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3324.400S 2017-10-19T09:32:36.000+02:00 -100.71907 -100.71838 -14.05979 -14.03906 -14.03878 -14.03749 -13.98111 -10.04803 -10.04742 -10.04715 -9.95752 -9.95062 -9.95028 -9.90838 -9.90768 -9.88968 -9.88936 -9.88848 -9.88817 -9.19808 -9.19739 -7.02414 -7.02347 -7.01065 -7.00995 -7.00890 -7.00819 -0.98984 -0.91261 -0.87847 -0.84666 -0.83476 -0.78277 -0.78032 -0.74080 -0.73044 -0.66804 -0.63018 -0.62740 -0.62536 -0.61967 -0.61964 -0.57839 -0.54142 -0.52718 -0.51917 -0.48450 -0.45535 -0.45014 -0.43752 -0.43608 -0.42666 -0.40689 -0.40589 -0.39975 -0.38402 -0.38290 -0.36740 -0.36550 -0.35611 -0.35467 -0.34848 -0.34460 -0.33941 -0.33182 -0.32472 -0.32380 -0.31350 -0.30166 -0.29945 -0.28970 -0.28797 -0.28647 -0.27981 -0.27740 -0.27146 -0.24637 -0.24371 -0.23416 -0.17300 -0.09910 -0.08089 -0.03942 -0.00681 0.03815 0.04548 0.05122 0.07781 0.08029 0.09029 0.10043 0.10322 0.10655 0.11385 0.12288 0.12489 0.13027 0.13414 0.13554 0.14535 0.14925 0.15985 0.16290 0.16555 0.16742 0.16899 0.17163 0.17963 0.18278 0.18811 0.19376 0.20390 0.21429 0.22068 0.22396 0.22614 0.23197 0.23446 0.24077 0.24625 0.26544 0.27005 0.27380 0.27504 0.28853 0.29822 0.29901 0.31726 0.31868 0.32825 0.33129 0.33377 0.33937 0.34498 0.35202 0.35519 0.36992 0.37796 0.38065 0.38268 0.39261 0.39400 0.40847 0.41355 0.42283 0.44674 0.45316 0.47046 0.47349 0.48143 0.50112 0.51621 0.52579 0.53156 0.53264 0.54959 0.55911 0.56539 0.58060 0.58346 0.60007 0.60845 0.62393 0.66233 0.66357 0.68251 0.69466 0.69750 0.70868 0.71554 0.73259 0.73782 0.74701 0.76069 0.76818 0.77836 0.80463 0.83292 0.83457 0.83827 0.88066 0.90439 0.91655 0.94182 0.95428 0.95676 0.96612 1.00910 1.02537 1.04002 1.04538 1.05279 1.05993 1.06393 1.07282 1.09811 1.10778 1.11670 1.12851 1.13138 1.15124 1.15490 1.19058 1.20199 1.23047 1.25359 1.28102 1.28812 1.29747 1.33951 1.34472 1.36365 1.41895 1.42825 1.46923 1.53375 1.61473 5.85600 5.86805 5.87573 5.88635 5.88996 5.89684 8.76456 8.87323 22.36403 22.39961 22.40929 22.48683 22.54420 22.58182 22.62363 22.64326 22.64347 22.66631 22.68052 22.69472 31.44425 31.47004 31.49317 31.50242 31.56015 217.66090 217.78729 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 Cl Cl N 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 0.025230 0.020807 -0.396371 -0.326212 0.003009 0.002589 0.109368 0.304191 0.306533 -0.121660 -0.437189 -0.432462 -0.743959 -0.715427 -0.716439 -0.744506 0.111287 -0.264100 -0.246657 0.280150 0.213034 0.194979 0.195120 0.213234 0.245378 0.206900 0.234697 0.210932 0.215557 0.207542 0.220899 0.216322 0.207263 0.220637 0.206625 0.234697 0.211215 0.326785 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 Cl Cl N N N N N C C C C C C C C C C C C 0.025230 0.020807 -0.150993 0.000573 0.003009 0.002589 0.109368 0.304191 0.306533 0.158491 -0.029176 -0.024108 -0.091429 -0.071429 -0.072216 -0.091969 0.111287 -0.264100 -0.246657 0.00000 -2.44012311e+00 -4.10553729e-01 8.04725085e-03 2.48296652e+02 -1.67316106e+00 1.87984197e+02 5.11245346e-01 -1.65414960e+00 1.38382286e+02 -20.2828 -13.8369 -5.4762 -2.7135 -0.0021 -0.0021 -0.0014 26.3862 37.6850 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.4609 24.9231 37.4484 110.0879 116.7304 133.5763 145.5547 150.9614 153.1583 163.5665 164.2820 213.4882 223.2048 234.7538 238.2002 269.0069 289.1926 298.2844 320.1698 331.8693 336.0481 379.6238 404.8666 422.7072 425.8951 443.2499 453.3154 459.4490 485.2094 532.9221 553.9396 586.9276 616.8481 635.5704 646.0411 678.5828 774.2004 777.6486 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