Gaussian 09 GINC-KIMIK2032 CBGUSER 000228960 EM64L-G09RevD.01 6-Jan-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 426.87329999999986 0 1 AuxInfo=1/0/N:23,22,21,20,19,10,11,15,16,17,18,12,13,14,5,6,1,2,3,4,9,7,8/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)/CRV:8.3,9.3,10.3,11.3,22.1,23.1/rA:36ClClClClClClO1O1NCCCCCC3C3C3C3CCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s10;s2s11;s3s4s12s13;s5s12;s6s13s15;s7s9s10;s8s9s11;s9;s19;s20;s21;s22;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28360.inp" -scrdir="/scratch/" chk=000228960.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 000228960 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 35 35 35 35 35 35 16 16 14 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 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 13 14 14 15 16 17 18 17 18 19 11 12 17 24 13 18 25 14 15 14 16 16 20 26 27 21 28 29 22 30 31 23 32 33 34 35 36 1.7279 1.7279 1.74 1.7462 1.6677 1.6677 1.2006 1.2006 1.429 1.429 1.4881 1.568 1.5584 1.5329 1.1144 1.5584 1.5329 1.1144 1.5858 1.5335 1.5858 1.5335 1.3545 1.5355 1.1146 1.1146 1.5332 1.1087 1.1087 1.5355 1.1077 1.1076 1.5267 1.1079 1.1079 1.0961 1.0961 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 11 11 11 12 12 17 10 10 10 13 13 18 1 1 1 10 10 14 2 2 2 11 11 14 3 3 3 4 4 12 5 5 12 6 6 13 7 7 9 8 8 9 9 9 9 20 20 26 19 19 19 21 21 28 20 20 20 22 22 30 21 21 21 23 23 32 22 22 22 34 34 35 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 19 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 18 18 19 19 17 17 19 19 17 17 17 18 18 18 12 12 12 17 17 17 24 24 24 11 11 11 17 17 17 24 24 24 11 11 12 12 24 24 10 10 10 18 18 18 25 25 25 10 10 13 13 25 25 1 1 1 10 10 10 15 15 15 1 1 10 10 14 14 2 2 2 11 11 11 16 16 16 2 2 11 11 14 14 5 5 12 12 9 9 9 26 26 26 27 27 27 19 19 19 28 28 28 29 29 29 20 20 20 30 30 30 31 31 31 21 21 21 32 32 32 33 33 33 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 7 10 7 10 8 11 8 11 20 26 27 20 26 27 13 18 25 13 18 25 13 18 25 1 14 15 1 14 15 1 14 15 7 9 7 9 7 9 2 14 16 2 14 16 2 14 16 8 9 8 9 8 9 3 4 13 3 4 13 3 4 13 5 16 5 16 5 16 3 4 12 3 4 12 3 4 12 6 15 6 15 6 15 6 13 6 13 21 28 29 21 28 29 21 28 29 22 30 31 22 30 31 22 30 31 23 32 33 23 32 33 23 32 33 34 35 36 34 35 36 34 35 36 -179.0202 -1.2099 7.9212 -174.2686 179.0276 1.2058 -7.9137 174.2645 86.2479 -152.1048 -35.3964 -86.2376 35.4097 152.1181 -0.0053 -120.4608 119.895 120.4493 -0.0062 -119.6503 -119.9055 119.639 -0.0051 -163.8656 -37.2139 65.9335 81.6753 -151.673 -48.5256 -42.5185 84.1332 -172.7194 178.3862 0.6857 -68.5734 113.726 56.402 -121.2986 163.8724 37.2226 -65.9252 -81.6679 151.6823 48.5346 42.5254 -84.1244 172.7278 -178.3882 -0.6754 68.5711 -113.7161 -56.4044 121.3083 -60.4166 64.8622 -177.5811 175.3862 -59.3349 58.2218 64.8979 -169.8232 -52.2665 -19.0534 161.816 110.2864 -68.8442 -145.7839 35.0855 60.4148 -64.8635 177.5795 -175.3895 59.3322 -58.2249 -64.9002 169.8216 52.2645 19.0589 -161.8102 -110.2826 68.8484 145.7892 -35.0798 -0.0031 -179.0372 179.0305 -0.0035 179.9456 -58.2145 58.1069 59.8776 -178.2825 -61.9611 -59.9884 61.8515 178.1728 179.9675 -58.2579 58.1918 58.1246 179.8992 -63.6511 -58.1881 63.5865 -179.9638 179.9824 -58.0735 58.0392 57.9327 179.8768 -64.0105 -57.9659 63.9782 -179.9091 179.9597 -60.1953 60.1152 57.9093 177.7542 -61.9352 -57.9906 61.8544 -177.835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 84771 LenC2= 14468 LenP2D= 42735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.02D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00297 0.00326 0.00410 0.00413 0.00523 0.00720 0.00743 0.00964 0.01181 0.01422 0.01713 0.02398 0.02996 0.03230 0.03421 0.03482 0.03510 0.03623 0.04192 0.04559 0.04770 0.04794 0.04821 0.04832 0.05179 0.05287 0.05457 0.05500 0.05549 0.05851 0.05880 0.06606 0.07031 0.07870 0.08059 0.08172 0.08230 0.08321 0.08342 0.09307 0.10007 0.10293 0.10552 0.12032 0.12199 0.12215 0.12245 0.12707 0.13416 0.15984 0.16000 0.16006 0.17505 0.18132 0.21822 0.21902 0.21917 0.22079 0.22108 0.22413 0.23368 0.23763 0.24902 0.24947 0.24983 0.24993 0.25087 0.25891 0.26862 0.27448 0.28282 0.28764 0.28944 0.28988 0.29195 0.29666 0.30014 0.30313 0.32032 0.32113 0.32130 0.32142 0.32318 0.32730 0.32734 0.32740 0.32819 0.32821 0.32845 0.32850 0.33638 0.34089 0.34120 0.34141 0.37002 0.38194 0.40073 0.40237 0.48072 0.99558 1.04538 RFO step: Lambda=-2.38475916D-06. 1 2 3 0.00217461 0.00000277 0.00000000 0.00000575 0.00000530 0.00000530 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 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 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.45312 3.45305 3.48595 3.51778 3.34322 3.34308 2.36397 2.36393 2.67589 2.67586 2.79075 2.95800 2.98206 2.90301 2.08074 2.98339 2.90360 2.08075 2.98115 2.90249 2.98040 2.90289 2.57286 2.92060 2.08762 2.08764 2.91876 2.09244 2.09239 2.92099 2.09755 2.09751 2.91723 2.09525 2.09530 2.08845 2.09066 2.09064 1.99273 2.14447 2.14575 1.80124 1.83833 1.98065 2.00801 1.90604 1.92758 1.80106 1.83826 1.98044 2.00883 1.90589 1.92737 1.99943 2.02893 2.02961 1.74691 1.88881 1.73264 1.99944 2.02946 2.02943 1.74711 1.88859 1.73232 1.87934 1.99994 1.99973 1.97913 1.97921 1.62106 2.16864 2.23605 1.87659 2.16854 2.23628 1.87641 2.17874 2.22639 1.87783 2.17870 2.22657 1.87763 1.95579 1.87267 1.87157 1.92612 1.92653 1.90934 1.94601 1.90589 1.90548 1.91557 1.91584 1.87357 1.96705 1.91273 1.91233 1.90469 1.90496 1.85891 1.96711 1.90580 1.90550 1.91298 1.91290 1.85624 1.94468 1.93766 1.93794 1.88099 1.88090 1.87892 -3.11705 0.00310 0.04762 -3.11541 3.11478 -0.00290 -0.04991 3.11559 1.56679 -2.59953 -0.54985 -1.54971 0.56716 2.61684 0.00111 -2.11181 2.06123 2.11322 0.00030 -2.10984 -2.05940 2.11086 0.00072 -2.83170 -0.64802 1.15577 1.45892 -2.64059 -0.83679 -0.71971 1.46397 -3.01542 3.11745 -0.00194 -1.19480 1.96899 0.97252 -2.14687 2.83082 0.64636 -1.15709 -1.45960 2.63913 0.83567 0.71925 -1.46521 3.01452 -3.11539 0.00144 1.19673 -1.96964 -0.97087 2.14596 -1.02738 1.14003 -3.09993 3.09249 -1.02329 1.01993 1.16321 -2.95257 -0.90935 -0.40743 2.79595 1.87182 -1.20800 -2.59754 0.60583 1.02762 -1.13968 3.10035 -3.09181 1.02408 -1.01908 -1.16280 2.95309 0.90994 0.40552 -2.79847 -1.87337 1.20582 2.59596 -0.60804 0.00059 -3.07542 3.07728 0.00127 -3.13297 -1.01321 1.03039 1.06442 -3.09900 -1.05540 -1.04829 1.07147 3.11507 -3.13470 -1.01002 1.02375 1.03435 -3.12416 -1.09039 -1.02090 1.10378 3.13755 -3.13795 -1.00759 1.01519 1.01602 -3.13681 -1.11403 -1.00904 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0.00026 0.00029 0.00015 0.00003 0.00006 0.00001 0.00007 0.00009 0.00004 0.00006 0.00009 0.00004 3.45250 3.45242 3.48482 3.51820 3.34215 3.34200 2.36356 2.36353 2.67607 2.67600 2.79061 2.95801 2.98229 2.90309 2.08042 2.98354 2.90366 2.08044 2.98128 2.90276 2.98052 2.90328 2.57318 2.92036 2.08746 2.08747 2.91872 2.09255 2.09249 2.92091 2.09758 2.09753 2.91727 2.09529 2.09532 2.08862 2.09077 2.09074 1.99257 2.14458 2.14580 1.80128 1.83833 1.98061 2.00769 1.90572 1.92818 1.80103 1.83825 1.98047 2.00876 1.90561 1.92772 1.99917 2.02920 2.02965 1.74855 1.88839 1.73147 1.99917 2.02972 2.02949 1.74849 1.88816 1.73139 1.87908 1.99951 1.99932 1.97975 1.97979 1.62103 2.16858 2.23603 1.87650 2.16853 2.23628 1.87635 2.17864 2.22638 1.87790 2.17865 2.22660 1.87772 1.95559 1.87264 1.87130 1.92637 1.92678 1.90933 1.94612 1.90583 1.90548 1.91553 1.91582 1.87358 1.96717 1.91271 1.91229 1.90467 1.90488 1.85894 1.96723 1.90570 1.90542 1.91299 1.91297 1.85620 1.94482 1.93764 1.93789 1.88095 1.88087 1.87892 -3.11622 0.00230 0.04831 -3.11635 3.11805 -0.00279 -0.04650 3.11584 1.56832 -2.59784 -0.54833 -1.54833 0.56870 2.61821 0.00032 -2.11250 2.06011 2.11209 -0.00073 -2.11131 -2.05981 2.11055 -0.00003 -2.83143 -0.64645 1.15659 1.45931 -2.63889 -0.83586 -0.71962 1.46537 -3.01478 3.11688 -0.00083 -1.19550 1.96998 0.97165 -2.14605 2.83167 0.64608 -1.15678 -1.45882 2.63878 0.83591 0.72021 -1.46538 3.01494 -3.11805 0.00204 1.19414 -1.96895 -0.97330 2.14679 -1.02925 1.13797 -3.10119 3.08962 -1.02635 1.01768 1.16068 -2.95529 -0.91126 -0.40885 2.79709 1.86967 -1.20758 -2.59847 0.60747 1.02923 -1.13786 3.10134 -3.08940 1.02670 -1.01730 -1.16074 2.95536 0.91137 0.40693 -2.79832 -1.87123 1.20671 2.59706 -0.60819 0.00105 -3.07365 3.07503 0.00033 -3.13259 -1.01284 1.03073 1.06481 -3.09863 -1.05506 -1.04821 1.07154 3.11511 -3.13477 -1.01005 1.02372 1.03431 -3.12415 -1.09038 -1.02092 1.10380 3.13757 -3.13766 -1.00726 1.01537 1.01626 -3.13653 -1.11390 -1.00878 1.12161 -3.13894 -3.13837 -1.04160 1.04798 1.01855 3.11531 -1.07829 -1.01247 1.08430 -3.10931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000331 0.000064 0.009673 0.002174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.160889e-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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 13 14 14 15 16 17 18 17 18 19 11 12 17 24 13 18 25 14 15 14 16 16 20 26 27 21 28 29 22 30 31 23 32 33 34 35 36 1.8273 1.8273 1.8447 1.8615 1.7692 1.7691 1.251 1.2509 1.416 1.416 1.4768 1.5653 1.578 1.5362 1.1011 1.5787 1.5365 1.1011 1.5776 1.5359 1.5772 1.5361 1.3615 1.5455 1.1047 1.1047 1.5445 1.1073 1.1072 1.5457 1.11 1.11 1.5437 1.1088 1.1088 1.1052 1.1063 1.1063 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 17 18 11 11 11 12 12 17 10 10 10 13 13 18 1 1 1 10 10 14 2 2 2 11 11 14 3 3 3 4 4 12 5 5 12 6 6 13 7 7 9 8 8 9 9 9 9 20 20 26 19 19 19 21 21 28 20 20 20 22 22 30 21 21 21 23 23 32 22 22 22 34 34 35 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 19 19 12 17 24 17 24 24 13 18 25 18 25 25 10 14 15 14 15 15 11 14 16 14 16 16 4 12 13 12 13 13 12 16 16 13 15 15 9 10 10 9 11 11 20 26 27 26 27 27 21 28 29 28 29 29 22 30 31 30 31 31 23 32 33 32 33 33 34 35 36 35 36 36 114.1748 122.8691 122.9422 103.2037 105.3283 113.4826 115.0506 109.2079 110.4424 103.1932 105.3248 113.4709 115.0974 109.1997 110.4303 114.5589 116.2494 116.2882 100.0908 108.2209 99.273 114.5592 116.2794 116.278 100.1019 108.2083 99.2543 107.6781 114.588 114.5759 113.396 113.4005 92.88 124.2538 128.1162 107.5204 124.2481 128.1296 107.5104 124.8324 127.5628 107.5917 124.8305 127.5732 107.5801 112.0584 107.2964 107.2332 110.3587 110.3822 109.3971 111.4982 109.1996 109.1762 109.7539 109.7693 107.3477 112.7038 109.5913 109.5686 109.1308 109.1462 106.5079 112.7071 109.1941 109.1771 109.6056 109.6008 106.3547 111.4221 111.0199 111.0358 107.7727 107.7675 107.6541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 18 18 19 19 17 17 19 19 17 17 17 18 18 18 12 12 12 17 17 17 24 24 24 11 11 11 17 17 17 24 24 24 11 11 12 12 24 24 10 10 10 18 18 18 25 25 25 10 10 13 13 25 25 1 1 1 10 10 10 15 15 15 1 1 10 10 14 14 2 2 2 11 11 11 16 16 16 2 2 11 11 14 14 5 5 12 12 9 9 9 26 26 26 27 27 27 19 19 19 28 28 28 29 29 29 20 20 20 30 30 30 31 31 31 21 21 21 32 32 32 33 33 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 7 10 7 10 8 11 8 11 20 26 27 20 26 27 13 18 25 13 18 25 13 18 25 1 14 15 1 14 15 1 14 15 7 9 7 9 7 9 2 14 16 2 14 16 2 14 16 8 9 8 9 8 9 3 4 13 3 4 13 3 4 13 5 16 5 16 5 16 3 4 12 3 4 12 3 4 12 6 15 6 15 6 15 6 13 6 13 21 28 29 21 28 29 21 28 29 22 30 31 22 30 31 22 30 31 23 32 33 23 32 33 23 32 33 34 35 36 34 35 36 34 35 -178.5941 0.1773 2.7285 -178.5001 178.4638 -0.1659 -2.8599 178.5104 89.7706 -148.9419 -31.5042 -88.7916 32.4959 149.9336 0.0635 -120.9981 118.0999 121.0788 0.0172 -120.8848 -117.9951 120.9433 0.0413 -162.2446 -37.1287 66.221 83.5897 -151.2944 -47.9448 -41.2366 83.8793 -172.771 178.6168 -0.111 -68.4573 112.8149 55.7215 -123.0063 162.1943 37.0339 -66.2964 -83.6288 151.2108 47.8805 41.2098 -83.9506 172.719 -178.4985 0.0823 68.5673 -112.8519 -55.6265 122.9543 -58.8644 65.3189 -177.6132 177.1865 -58.6302 58.4377 66.6468 -169.1699 -52.1019 -23.3438 160.1958 107.2471 -69.2133 -148.8282 34.7115 58.8783 -65.2986 177.6372 -177.1478 58.6752 -58.3889 -66.6234 169.1997 52.1355 23.2348 -160.3405 -107.3361 69.0886 148.7374 -34.8379 0.034 -176.2086 176.3151 0.0725 -179.5059 -58.0525 59.0371 60.9867 -177.5598 -60.4702 -60.0624 61.391 178.4806 -179.6051 -57.8701 58.6564 59.264 -179.001 -62.4745 -58.4933 63.2417 179.7682 -179.7913 -57.7305 58.166 58.2134 -179.7258 -63.8293 -57.814 64.2468 -179.8566 -179.8171 -59.6826 60.0443 58.3546 178.489 -61.784 -58.0138 62.1207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 426.87329999999986 AuxInfo=1/0/N:23,22,21,20,19,10,11,15,16,17,18,12,13,14,5,6,1,2,3,4,9,7,8/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)/CRV:8.3,9.3,10.3,11.3,22.1,23.1/rA:36ClClClClClClO1O1NCCCCCC3C3C3C3CCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s10;s2s11;s3s4s12s13;s5s12;s6s13s15;s7s9s10;s8s9s11;s9;s19;s20;s21;s22;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.563853 0.000000 3.463877 3.463838 0.000000 3.521744 3.521734 2.833167 0.000000 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0.02975 0.12392 1.17430 0.81392 0.71697 0.63403 0.89568 0.86388 0.87440 0.11401 0.04016 0.11304 1.17442 0.81373 0.70809 0.72684 0.85735 0.80158 0.89769 0.08814 0.04394 0.12105 1.17442 0.81373 0.70808 0.72687 0.85728 0.80194 0.89741 0.08788 0.04446 0.12064 1.17459 0.81354 0.70603 0.86665 0.83723 0.89424 0.77966 0.14925 0.19633 0.19329 1.17426 0.81387 0.73578 0.57767 0.86285 0.90132 0.85698 0.12271 -0.08560 0.09544 1.17426 0.81387 0.73575 0.57772 0.86298 0.90414 0.85404 0.12287 -0.08167 0.09129 1.17449 0.81389 0.79168 0.25294 0.90467 0.86035 0.74384 0.11098 0.06645 0.15447 1.17449 0.81389 0.79168 0.25293 0.90450 0.86113 0.74324 0.11100 0.06581 0.15504 1.17433 0.81421 0.73310 0.65815 0.72816 0.97686 0.92372 0.03663 0.20858 0.12375 1.17427 0.81420 0.72587 0.61357 0.87889 0.93233 0.85750 0.07034 0.20145 0.08554 1.17429 0.81423 0.72395 0.61638 0.86073 0.92011 0.88248 0.06152 0.19252 0.10582 1.17428 0.81427 0.72478 0.60273 0.86935 0.92039 0.87141 0.05702 0.20131 0.12603 1.17422 0.81434 0.72630 0.67464 0.87303 0.92328 0.92392 0.13298 0.23242 0.23164 0.50134 0.14996 0.50134 0.14997 0.50548 0.25384 0.50549 0.25381 0.51236 0.26711 0.51236 0.26709 0.51381 0.28968 0.51382 0.28972 0.51441 0.28354 0.51441 0.28355 0.51504 0.26333 0.51483 0.27020 0.51482 0.27022 -1.2375 -0.0182 0.5791 1.3664 -171.2527 -190.3693 -170.5568 -0.1007 4.4207 -0.5551 6.1402 -12.9763 6.8362 -0.1007 4.4207 -0.5551 -223.5850 -2.8664 119.7106 -52.2886 -2.1211 52.0943 -53.1375 -3.2342 12.5176 0.0936 -8745.1252 -2481.0921 -1988.6136 -7.1783 33.7403 -8.6022 -5.8669 50.9246 -7.5868 -1839.7578 -1727.8457 -755.9701 -3.1001 34.8638 -1.3129 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 0 426.87329999999986 AuxInfo=1/0/N:23,22,21,20,19,10,11,15,16,17,18,12,13,14,5,6,1,2,3,4,9,7,8/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)/CRV:8.3,9.3,10.3,11.3,22.1,23.1/rA:36ClClClClClClO1O1NCCCCCC3C3C3C3CCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s10;s2s11;s3s4s12s13;s5s12;s6s13s15;s7s9s10;s8s9s11;s9;s19;s20;s21;s22;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.714475 0.000000 3.549647 3.549828 0.000000 3.609926 3.610045 2.992273 0.000000 3.403751 5.643428 4.379528 5.713214 0.000000 5.642911 3.402956 4.376759 5.712527 3.545830 0.000000 3.691310 6.360638 6.156790 5.429782 3.824633 5.595032 0.000000 6.360197 3.694902 6.158673 5.431623 5.591414 3.829105 4.692624 0.000000 4.852086 4.853953 5.940027 5.194393 4.236655 4.241456 2.365072 2.365015 0.000000 2.868145 4.144060 4.160065 3.048603 3.851790 4.516680 2.503582 3.689836 2.383264 0.000000 4.143933 2.868690 4.160460 3.049447 4.514629 3.852973 3.689662 2.503958 2.383328 1.565304 0.000000 1.827311 4.050150 2.883275 2.878570 2.923681 4.080928 3.284673 4.639368 3.505917 1.578040 2.463494 0.000000 4.049905 1.827274 2.882760 2.878326 4.080951 2.923722 4.639659 3.287204 3.507454 2.463866 1.578741 2.286076 0.000000 2.894418 2.894527 1.844685 1.861527 4.027375 4.026346 4.687868 4.689358 4.331548 2.418933 2.419365 1.577556 1.577162 0.000000 2.860799 3.995726 3.133259 4.108452 1.769157 2.820934 3.592837 4.393203 3.417642 2.522899 2.914470 1.535929 2.339222 2.372477 0.000000 3.995362 2.860786 3.132090 4.108246 2.820846 1.769081 4.394314 3.594967 3.419637 2.915638 2.523441 2.339193 1.536143 2.372007 1.361497 0.000000 3.620860 5.168042 5.404558 4.582008 3.701035 4.707324 1.250957 3.566698 1.416022 1.536207 2.466057 2.627364 3.513640 3.796761 2.946616 3.453973 0.000000 5.167100 3.622815 5.405059 4.583194 4.702957 3.703883 3.566749 1.250936 1.416003 2.466245 1.536519 3.512653 2.628903 3.797311 3.451820 2.947639 2.377487 0.000000 6.038873 6.042272 7.266768 6.670936 4.883394 4.890133 2.940293 2.941779 1.476803 3.808742 3.809253 4.833967 4.836188 5.749231 4.496037 4.498522 2.540851 2.541717 0.000000 6.378294 6.371767 7.394749 7.412742 4.363082 4.361373 3.633682 3.620474 2.506770 4.593752 4.590249 5.199424 5.196686 6.157559 4.413303 4.412315 3.381915 3.374218 1.545516 0.000000 7.783815 7.789197 8.916769 8.926540 5.628978 5.637876 4.769884 4.773139 3.870493 6.060616 6.061505 6.711605 6.714580 7.701881 5.905750 5.908670 4.741162 4.742448 2.554181 1.544540 0.000000 8.474769 8.466035 9.406378 9.856497 5.812395 5.808356 5.837901 5.824012 5.078685 7.084365 7.080498 7.460537 7.456987 8.436381 6.407565 6.405841 5.851376 5.843765 3.941159 2.572505 1.545719 0.000000 9.914419 9.918364 10.949959 11.334958 7.281223 7.288424 7.085884 7.086835 6.410551 8.509409 8.509666 8.958737 8.960920 9.958596 7.940470 7.942687 7.202189 7.202176 5.125992 3.951175 2.571881 1.543730 0.000000 2.921147 4.742242 4.569240 2.784386 4.730737 5.572494 2.845344 4.422537 3.149648 1.101081 2.244127 2.201337 3.229553 2.839505 3.475406 3.925326 2.180337 3.250177 4.509544 5.478571 6.875214 7.989234 9.363217 0.000000 4.742938 2.921457 4.570422 2.786344 5.570951 4.731415 4.422224 2.845090 3.149265 2.243987 1.101088 3.229853 2.201854 2.840615 3.924640 3.475827 3.249480 2.180463 4.509711 5.473635 6.876026 7.983570 9.363221 2.442597 0.000000 6.913640 6.131409 7.849713 7.070422 5.837983 5.272215 3.900769 2.609363 2.090803 4.431145 4.102721 5.578996 5.200837 6.284532 5.281205 5.047205 3.361626 2.653737 1.104719 2.190204 2.814874 4.250853 5.273916 5.065246 4.612776 0.000000 6.117820 6.916015 7.842050 7.068145 5.251174 5.837467 2.598141 3.907157 2.089991 4.098368 4.431564 5.190647 5.577674 6.279080 5.034593 5.276374 2.646924 3.364784 1.104732 2.190513 2.807802 4.250390 5.267870 4.610755 5.068398 1.803183 0.000000 5.703087 6.521191 6.987290 7.238488 3.490316 4.291690 3.178383 4.276691 2.743132 4.383315 4.684420 4.739206 5.144412 5.875558 3.880668 4.177500 3.159818 3.758735 2.177206 1.107270 2.183506 2.815578 4.250591 5.281107 5.669899 3.097189 2.528466 0.000000 6.552369 5.704878 7.010451 7.252316 4.328259 3.509877 4.303684 3.157018 2.750393 4.702830 4.388861 5.169993 4.751556 5.894819 4.207113 3.903092 3.780157 3.154458 2.176882 1.107243 2.183683 2.809723 4.248992 5.686761 5.280335 2.521712 3.097362 1.784141 0.000000 8.502339 7.897193 9.433642 9.260530 6.494980 6.006750 5.419298 4.602009 4.157956 6.492296 6.278456 7.292954 7.015994 8.141908 6.550893 6.369159 5.240367 4.828007 2.779874 2.183427 1.109975 2.178498 2.798466 7.272214 6.972593 2.584109 3.132916 3.099547 2.539260 0.000000 7.867970 8.503327 9.414162 9.251175 5.966261 6.488787 4.583153 5.431967 4.156777 6.267531 6.489890 6.994678 7.286549 8.127545 6.344220 6.537867 4.816464 5.244329 2.785819 2.183119 1.109955 2.178683 2.795543 6.963866 7.274303 3.153782 2.582501 2.533572 3.099488 1.778819 0.000000 7.980615 8.573447 9.084504 9.727340 5.181803 5.742770 5.572711 6.251126 5.201807 6.952447 7.142182 7.146927 7.416878 8.230790 6.047932 6.239141 5.730152 6.073746 4.232118 2.795620 2.178418 1.108761 2.181995 7.860174 8.121045 4.784808 4.441582 2.582687 3.127813 3.092488 2.532626 0.000000 8.610064 7.979016 9.110485 9.740747 5.787264 5.199613 6.279705 5.549825 5.205704 7.159231 6.955079 7.443385 7.156927 8.250104 6.269551 6.068316 6.093284 5.722368 4.229900 2.798800 2.178217 1.108786 2.181953 8.137549 7.856157 4.431688 4.782687 3.142559 2.579671 2.529324 3.092481 1.775134 0.000000 10.497267 10.491051 11.404445 12.032136 7.644661 7.642882 7.896308 7.886191 7.270697 9.272059 9.269135 9.577571 9.575246 10.558043 8.447751 8.446830 8.018133 8.012495 6.068090 4.768834 3.535227 2.202432 1.105158 10.170728 10.166260 6.260360 6.258363 4.940620 4.935560 3.813139 3.812647 2.530114 2.527906 0.000000 10.516929 10.033593 11.401850 11.633324 7.991960 7.600691 7.571544 7.008400 6.624615 8.856351 8.700387 9.432747 9.220176 10.333482 8.458764 8.318813 7.574941 7.294800 5.280115 4.275867 2.837365 2.198243 1.106330 9.693779 9.470414 5.194186 5.485757 4.815391 4.473645 2.610171 3.156112 3.108389 2.548817 1.786550 0.000000 10.006040 10.516403 11.381332 11.623756 7.562158 7.984189 6.995168 7.581529 6.624150 8.691086 8.853618 9.200388 9.425802 10.319095 8.295371 8.445531 7.286634 7.577569 5.285065 4.275840 2.840436 2.198435 1.106317 9.463102 9.694969 5.503921 5.192947 4.469340 4.813887 3.165557 2.610454 2.546912 3.108436 1.786481 1.786136 0.000000 0.2695238 0.1183496 0.1114835 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= 281 282 283 283 283 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 84771 LenC2= 14317 LenP2D= 42138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.04D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 279 279 279 279 279 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -3504.90566852747 -3504.29446141123 0.611207116246 -3505.12807691035 -0.833615499122 -3505.26403896739 -0.135962057038 -3505.30859656431 -0.044557596926 -3505.32183756783 -0.013241003517 -3505.32206976663 -0.000232198799 -3505.32214276338 -0.000072996753 -3505.32214850574 -0.000005742360 -3505.32242227394 -0.000273768201 -3505.32242340674 -0.000001132797 -3505.32242174673 0.000001660016 -3505.32242576451 -0.000004017780 -3505.32242611572 -0.000000351219 -3505.32242612240 -0.000000006679 -3505.32242612269 -0.000000000286 -3505.32242612273 -0.000000000035 -3505.32242612284 -0.000000000110 -3505.32242612 18 3.495620049805e+03 -1.479890912493e+04 4.545769276015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299518 IEndB= 299518 NGot= 939524096 MDV= 939333939 LenX= 939333939 LenY= 939241082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86870649e-01 -7.14108838e-03 2.27843356e-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 17 17 17 17 17 17 8 8 7 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 0.017855214 0.043464662 -0.002102071 0.017963797 -0.043226416 -0.004619318 0.024126705 0.001336070 -0.046080658 0.031977797 -0.001058688 0.039262343 -0.032487123 0.034290653 -0.033115614 -0.032357228 -0.032468483 -0.035047255 -0.027841591 0.072176161 0.005656806 -0.027615330 -0.072447072 0.001561849 -0.001618686 0.000011405 -0.001314894 0.000810349 -0.005637094 0.011885519 0.000679200 0.005045628 0.012268314 -0.009143596 -0.037902258 0.002939171 -0.009015870 0.037666249 0.005110246 -0.045299226 -0.000185899 0.003519216 0.025153700 -0.027159199 0.027957869 0.025051391 0.025615723 0.029264147 0.020435583 -0.073624673 -0.002278668 0.020153019 0.073652211 0.001928891 0.007064093 -0.000195425 0.007487768 0.001331387 0.000027259 -0.000495619 0.001094877 0.000049678 -0.002536095 0.000229445 0.000059824 -0.001183650 -0.004275259 0.000117051 -0.004757191 -0.002570229 -0.002329491 -0.007248567 -0.002576909 0.002710494 -0.007080958 0.003519635 0.003853721 -0.003726970 0.003540428 -0.003635976 -0.003915150 -0.000745696 0.000787911 0.002145682 -0.000762367 -0.000932972 0.002143704 0.000066122 -0.001739449 -0.000186147 0.000024021 0.001763067 -0.000099923 0.000628245 0.000880835 0.000776556 0.000626291 -0.000932773 0.000711270 -0.003229324 0.000161591 -0.005726368 -0.001372326 -0.005684907 0.003289793 -0.001420539 0.005490579 0.003605969 0.073652211 0.021592380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3505.35908053063 -3505.35996309635 -0.000882565715 -3505.35989618972 0.000066906633 -3505.35997413420 -0.000077944482 -3505.35997762391 -0.000003489718 -3505.36061278950 -0.000635165585 -3505.36061546320 -0.000002673699 -3505.36061485578 0.000000607421 -3505.36061564235 -0.000000786568 -3505.36061566022 -0.000000017870 -3505.36061566206 -0.000000001847 -3505.36061566232 -0.000000000258 -3505.36061566247 -0.000000000149 -3505.36061566234 0.000000000129 -3505.36061566 14 3.494082481443e+03 -1.464363499899e+04 4.468993530073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299518 IEndB= 299518 NGot= 939524096 MDV= 939333939 LenX= 939333939 LenY= 939241082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.752174 -100.752160 -100.741406 -100.736052 -100.731932 -100.731903 -18.786309 -18.786302 -14.084568 -10.074671 -10.047743 -10.047712 -10.046401 -10.046378 -10.017455 -10.016964 -9.978815 -9.978729 -9.955385 -9.908347 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20.478717 20.478786 20.498215 20.498222 20.499238 20.499286 20.478275 20.478389 20.478389 20.497644 20.498170 20.498309 20.498536 20.498227 20.498225 20.498458 20.498459 2.356159 2.656005 1.608905 2.185146 2.451860 2.476807 2.437210 2.925663 2.657976 2.961363 2.013878 1.557586 1.637508 2.218157 2.068384 2.160457 1.625751 1.666398 1.500660 1.790561 1.329555 1.806653 1.375388 1.807452 1.508132 1.693299 1.413461 1.924958 1.681591 1.918637 1.109708 1.919209 1.711736 2.165384 1.644541 1.985998 1.252289 1.950962 2.199018 1.204144 1.360873 1.760152 1.770097 1.142450 1.246354 2.248684 2.262090 2.363196 2.366733 1.496428 2.025305 1.537082 2.325373 2.464554 1.279408 2.371059 2.526402 2.501371 2.210908 1.224664 2.088543 2.261303 2.162709 2.467636 2.828427 2.199010 1.898286 2.595878 2.701987 2.562599 2.779483 3.068024 2.764826 1.954412 1.747589 1.624587 1.337742 1.266189 1.404210 1.337218 1.527367 1.556190 1.896556 1.504827 1.408838 1.557176 1.506871 1.103794 1.522921 1.319463 1.434664 1.911707 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3.873014 3.209101 3.429636 3.215206 3.455035 5.129045 5.242534 16.522815 16.523992 16.523323 16.571671 16.522815 16.563929 16.510487 16.536860 16.548415 16.537201 16.553365 16.556490 16.513858 16.535942 16.548129 16.516217 16.500425 16.528889 34.807916 34.821283 34.851595 34.963062 34.950235 34.984149 57.406940 57.398609 57.415566 57.412960 57.412346 57.403047 57.398949 57.415942 57.387828 57.398401 57.381750 57.383106 57.372983 57.393248 80.074341 105.842393 105.842121 561.798404 561.851259 561.907770 562.109522 562.110698 562.150212 3.494082481443D+03 PT3911S Sat Jan 6 04:59:32 2018 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 Cl Cl Cl Cl Cl Cl O O N 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 0.146533 0.146499 0.198562 0.182363 0.138182 0.138117 -0.134848 -0.134885 -0.182012 -0.240352 -0.240396 -0.232848 -0.232706 -0.610817 -0.055279 -0.055264 0.126235 0.126287 -0.377494 -0.353972 -0.352024 -0.361582 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74386 1.22398 0.97519 1.00937 1.09801 0.91531 1.80057 1.78280 1.80359 0.22716 0.22896 0.22686 0.89951 0.66944 0.93862 0.88317 0.53835 0.93409 0.74386 1.22398 0.97519 1.00937 1.09800 0.91533 1.80050 1.78300 1.80345 0.22716 0.22894 0.22687 0.89867 0.67206 0.93682 0.88201 0.54291 0.93081 0.74387 1.22396 0.97519 1.00980 1.10072 0.89995 1.79619 1.80336 1.78709 0.22768 0.22692 0.22868 0.84208 0.93529 0.72290 0.79056 0.93610 0.60913 0.74386 1.22397 0.97521 1.00974 1.09750 0.90276 1.79402 1.80308 1.78964 0.22790 0.22701 0.22847 0.81356 0.93083 0.75506 0.76212 0.94149 0.65964 0.74386 1.22397 0.97543 1.00854 1.10354 0.91686 1.79625 1.79476 1.79584 0.22752 0.22732 0.22749 0.84383 0.82889 0.83943 0.80944 0.75725 0.79530 0.74386 1.22397 0.97543 1.00854 1.10355 0.91688 1.79636 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-0.008665 -0.008330 0.129246 0.129558 -0.372881 -0.353247 -0.343421 -0.361199 -0.693686 0.358629 0.358304 0.243949 0.243862 0.218424 0.219021 0.193422 0.193827 0.201209 0.201267 0.219318 0.211505 0.211636 0.00000 -6.25118426e-01 -1.34038846e-02 3.47477106e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5889 -0.0341 0.8832 1.8182 -172.4054 -192.2662 -170.6969 -0.0962 4.4253 -0.6666 6.0508 -13.8100 7.7592 -0.0962 4.4253 -0.6666 -266.2738 -3.7628 119.0626 -63.4503 -2.5354 46.7890 -64.2991 -3.8253 11.9345 0.1362 -9335.6599 -2574.2319 -2037.8093 -7.9047 5.1191 -10.9437 -7.8618 25.3782 -9.5205 -1950.6716 -1826.9717 -777.7844 -4.1630 25.6702 -1.5238 0 -3505.3606157 6.524E-9 1.405E-4 4.4986156,-10.2674161,5.7688005,-0.0715326,3.2901255,-0.4956177 C01[X(C14H13Cl6N1O2)] -0.6251184 -0.0134039 0.3474771 @ -0.000058340 -0.000075443 0.000037245 -0.000055726 0.000084365 0.000027441 -0.000189637 0.000002640 0.000266193 0.000331075 -0.000003426 0.000164057 0.000149997 -0.000203742 0.000213649 0.000154774 0.000212540 0.000213001 0.000101485 -0.000275629 0.000000149 0.000090787 0.000255205 -0.000098792 -0.000143339 0.000008326 -0.000046110 -0.000215042 0.000165877 0.000207005 -0.000178184 -0.000178328 0.000110543 0.000185242 0.000102490 0.000165738 0.000259001 -0.000092294 0.000129549 -0.000139971 0.000023649 -0.000700326 -0.000052495 0.000342338 -0.000240549 -0.000177817 -0.000320051 -0.000219831 -0.000062821 0.000252397 -0.000062430 -0.000046362 -0.000237845 0.000144246 -0.000051253 -0.000025746 -0.000025612 0.000023431 -0.000013757 0.000097111 0.000021286 -0.000003440 -0.000058724 -0.000024493 -0.000004644 0.000041169 0.000039225 0.000001890 -0.000016131 -0.000014782 -0.000044456 -0.000120748 -0.000025947 0.000037386 -0.000117739 0.000030374 0.000034726 -0.000017664 0.000044053 -0.000036696 -0.000029415 0.000018497 0.000033487 0.000000706 0.000017127 -0.000031165 -0.000009091 -0.000002238 -0.000019797 -0.000005666 -0.000004394 0.000007393 -0.000003056 0.000011884 0.000013648 -0.000003666 0.000013049 -0.000004998 -0.000008792 -0.000030077 0.000000194 -0.000059075 -0.000010382 -0.000042351 0.000009708 -0.000007988 0.000035257 0.000015907 426.87329999999986 AuxInfo=1/0/N:23,22,21,20,19,10,11,15,16,17,18,12,13,14,5,6,1,2,3,4,9,7,8/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)/CRV:8.3,9.3,10.3,11.3,22.1,23.1/rA:36ClClClClClClO1O1NCCCCCC3C3C3C3CCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s10;s2s11;s3s4s12s13;s5s12;s6s13s15;s7s9s10;s8s9s11;s9;s19;s20;s21;s22;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000228960 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H13Cl6NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 426.87329999999986 0 1 AuxInfo=1/0/N:23,22,21,20,19,10,11,15,16,17,18,12,13,14,5,6,1,2,3,4,9,7,8/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)/CRV:8.3,9.3,10.3,11.3,22.1,23.1/rA:36ClClClClClClO1O1NCCCCCC3C3C3C3CCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s10;s2s11;s3s4s12s13;s5s12;s6s13s15;s7s9s10;s8s9s11;s9;s19;s20;s21;s22;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28901.inp" -scrdir="/scratch/" chk=000228960-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 000228960 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 35 35 35 35 35 35 16 16 14 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 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000716 0.000144 0.058866 0.018009 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.225385e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3175.1982533724 304 676 304 111 111 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 36 36 36 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 0 426.87329999999986 AuxInfo=1/0/N:23,22,21,20,19,10,11,15,16,17,18,12,13,14,5,6,1,2,3,4,9,7,8/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)/CRV:8.3,9.3,10.3,11.3,22.1,23.1/rA:36ClClClClClClO1O1NCCCCCC3C3C3C3CCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s10;s2s11;s3s4s12s13;s5s12;s6s13s15;s7s9s10;s8s9s11;s9;s19;s20;s21;s22;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.714476 0.000000 3.549648 3.549828 0.000000 3.609926 3.610045 2.992273 0.000000 3.403752 5.643428 4.379529 5.713215 0.000000 5.642911 3.402956 4.376760 5.712527 3.545830 0.000000 3.691309 6.360638 6.156790 5.429782 3.824632 5.595032 0.000000 6.360197 3.694902 6.158674 5.431623 5.591415 3.829105 4.692625 0.000000 4.852086 4.853953 5.940027 5.194393 4.236655 4.241456 2.365073 2.365015 0.000000 2.868145 4.144061 4.160066 3.048604 3.851790 4.516680 2.503581 3.689836 2.383264 0.000000 4.143934 2.868690 4.160460 3.049448 4.514629 3.852973 3.689662 2.503957 2.383328 1.565304 0.000000 1.827311 4.050151 2.883275 2.878570 2.923682 4.080929 3.284672 4.639368 3.505917 1.578039 2.463494 0.000000 4.049905 1.827274 2.882760 2.878326 4.080951 2.923722 4.639659 3.287204 3.507454 2.463866 1.578741 2.286077 0.000000 2.894418 2.894528 1.844685 1.861526 4.027375 4.026347 4.687868 4.689358 4.331548 2.418933 2.419365 1.577557 1.577163 0.000000 2.860799 3.995725 3.133259 4.108452 1.769157 2.820934 3.592837 4.393203 3.417643 2.522899 2.914470 1.535929 2.339222 2.372477 0.000000 3.995362 2.860786 3.132090 4.108246 2.820846 1.769082 4.394314 3.594966 3.419637 2.915638 2.523441 2.339193 1.536143 2.372007 1.361497 0.000000 3.620861 5.168043 5.404558 4.582009 3.701035 4.707324 1.250958 3.566698 1.416022 1.536207 2.466057 2.627364 3.513640 3.796762 2.946616 3.453973 0.000000 5.167100 3.622816 5.405060 4.583194 4.702958 3.703883 3.566749 1.250936 1.416003 2.466245 1.536518 3.512653 2.628903 3.797311 3.451820 2.947639 2.377486 0.000000 6.038873 6.042272 7.266769 6.670936 4.883394 4.890133 2.940293 2.941779 1.476802 3.808742 3.809252 4.833967 4.836188 5.749231 4.496037 4.498522 2.540851 2.541716 0.000000 6.378294 6.371767 7.394749 7.412742 4.363082 4.361372 3.633682 3.620474 2.506770 4.593751 4.590249 5.199424 5.196685 6.157559 4.413303 4.412314 3.381914 3.374217 1.545516 0.000000 7.783815 7.789196 8.916769 8.926541 5.628978 5.637875 4.769885 4.773139 3.870493 6.060616 6.061504 6.711605 6.714580 7.701881 5.905750 5.908670 4.741162 4.742447 2.554182 1.544541 0.000000 8.474769 8.466034 9.406379 9.856497 5.812395 5.808355 5.837902 5.824012 5.078684 7.084365 7.080498 7.460537 7.456987 8.436381 6.407566 6.405840 5.851375 5.843765 3.941159 2.572506 1.545719 0.000000 9.914419 9.918363 10.949960 11.334958 7.281222 7.288424 7.085885 7.086836 6.410551 8.509409 8.509665 8.958737 8.960920 9.958596 7.940471 7.942688 7.202189 7.202176 5.125993 3.951176 2.571881 1.543730 0.000000 2.921148 4.742243 4.569241 2.784387 4.730738 5.572495 2.845344 4.422537 3.149648 1.101082 2.244128 2.201338 3.229554 2.839505 3.475406 3.925326 2.180338 3.250177 4.509544 5.478571 6.875214 7.989233 9.363217 0.000000 4.742939 2.921457 4.570422 2.786344 5.570952 4.731415 4.422224 2.845090 3.149265 2.243988 1.101089 3.229854 2.201854 2.840616 3.924640 3.475827 3.249480 2.180463 4.509711 5.473635 6.876027 7.983570 9.363222 2.442597 0.000000 6.913639 6.131409 7.849713 7.070422 5.837982 5.272214 3.900769 2.609363 2.090802 4.431144 4.102720 5.578996 5.200837 6.284532 5.281204 5.047205 3.361625 2.653736 1.104718 2.190203 2.814874 4.250853 5.273916 5.065245 4.612777 0.000000 6.117820 6.916014 7.842050 7.068145 5.251173 5.837467 2.598141 3.907157 2.089991 4.098368 4.431563 5.190646 5.577674 6.279080 5.034592 5.276374 2.646924 3.364783 1.104732 2.190513 2.807803 4.250391 5.267871 4.610754 5.068398 1.803184 0.000000 5.703088 6.521191 6.987290 7.238488 3.490316 4.291689 3.178384 4.276692 2.743132 4.383315 4.684420 4.739206 5.144412 5.875558 3.880669 4.177500 3.159818 3.758735 2.177207 1.107271 2.183505 2.815577 4.250590 5.281107 5.669900 3.097189 2.528466 0.000000 6.552369 5.704878 7.010451 7.252316 4.328259 3.509877 4.303684 3.157020 2.750394 4.702830 4.388861 5.169993 4.751556 5.894820 4.207113 3.903092 3.780158 3.154458 2.176883 1.107243 2.183683 2.809722 4.248991 5.686762 5.280336 2.521713 3.097363 1.784140 0.000000 8.502339 7.897192 9.433642 9.260530 6.494979 6.006749 5.419298 4.602009 4.157955 6.492295 6.278455 7.292954 7.015994 8.141908 6.550893 6.369158 5.240366 4.828007 2.779874 2.183427 1.109975 2.178499 2.798467 7.272214 6.972592 2.584109 3.132916 3.099546 2.539259 0.000000 7.867970 8.503327 9.414163 9.251175 5.966261 6.488787 4.583154 5.431967 4.156777 6.267531 6.489889 6.994678 7.286549 8.127545 6.344220 6.537867 4.816463 5.244328 2.785819 2.183119 1.109955 2.178683 2.795544 6.963866 7.274303 3.153782 2.582501 2.533572 3.099488 1.778819 0.000000 7.980616 8.573446 9.084504 9.727340 5.181803 5.742769 5.572712 6.251126 5.201808 6.952447 7.142181 7.146927 7.416877 8.230791 6.047933 6.239141 5.730152 6.073746 4.232119 2.795620 2.178418 1.108761 2.181995 7.860174 8.121045 4.784808 4.441583 2.582687 3.127813 3.092488 2.532627 0.000000 8.610064 7.979016 9.110485 9.740747 5.787263 5.199612 6.279705 5.549825 5.205703 7.159231 6.955078 7.443385 7.156927 8.250104 6.269551 6.068315 6.093284 5.722368 4.229901 2.798800 2.178216 1.108786 2.181953 8.137549 7.856157 4.431688 4.782687 3.142558 2.579670 2.529324 3.092481 1.775133 0.000000 10.497267 10.491051 11.404446 12.032136 7.644661 7.642882 7.896308 7.886192 7.270697 9.272060 9.269135 9.577572 9.575246 10.558044 8.447752 8.446830 8.018133 8.012496 6.068091 4.768835 3.535227 2.202433 1.105158 10.170728 10.166260 6.260360 6.258364 4.940620 4.935560 3.813140 3.812648 2.530114 2.527906 0.000000 10.516930 10.033592 11.401850 11.633325 7.991960 7.600691 7.571544 7.008400 6.624615 8.856352 8.700387 9.432747 9.220176 10.333483 8.458764 8.318813 7.574941 7.294800 5.280115 4.275867 2.837365 2.198243 1.106330 9.693779 9.470414 5.194187 5.485758 4.815390 4.473645 2.610172 3.156113 3.108389 2.548817 1.786550 0.000000 10.006040 10.516403 11.381333 11.623757 7.562158 7.984189 6.995168 7.581530 6.624150 8.691086 8.853618 9.200389 9.425802 10.319096 8.295371 8.445532 7.286634 7.577569 5.285066 4.275840 2.840436 2.198435 1.106318 9.463101 9.694970 5.503922 5.192948 4.469340 4.813887 3.165557 2.610454 2.546912 3.108437 1.786481 1.786136 0.000000 C14H13Cl6NO2 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 0 426.87329999999986 AuxInfo=1/0/N:23,22,21,20,19,10,11,15,16,17,18,12,13,14,5,6,1,2,3,4,9,7,8/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)/CRV:8.3,9.3,10.3,11.3,22.1,23.1/rA:36ClClClClClClO1O1NCCCCCC3C3C3C3CCCCCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s10;s2s11;s3s4s12s13;s5s12;s6s13s15;s7s9s10;s8s9s11;s9;s19;s20;s21;s22;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2695238 0.1183496 0.1114835 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 84771 LenC2= 14317 LenP2D= 42138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.04D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 281 282 282 282 282 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -3504.94154120005 -3503.93121914319 1.010322056862 -3504.82714796506 -0.895928821868 -3505.28358073940 -0.456432774339 -3505.28770191202 -0.004121172624 -3505.35808083941 -0.070378927386 -3505.35977272446 -0.001691885049 -3505.35997043753 -0.000197713074 -3505.35998608961 -0.000015652078 -3505.35999025832 -0.000004168713 -3505.36058781948 -0.000597561156 -3505.36058983549 -0.000002016012 -3505.36058814585 0.000001689637 -3505.36059108375 -0.000002937900 -3505.36059117587 -0.000000092118 -3505.36059118153 -0.000000005653 -3505.36059118206 -0.000000000536 -3505.36059118205 0.000000000008 -3505.36059118222 -0.000000000168 -3505.36059118 19 3.494082591828e+03 -1.464363498113e+04 4.468993544748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300010 IEndB= 300010 NGot= 939524096 MDV= 939333447 LenX= 939333447 LenY= 939240590 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 4.55D+02 9.76D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 2.39D+02 3.13D+00. 108 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.35D+00 2.36D-01. 108 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 2.10D-03 5.01D-03. 85 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 7.92D-07 9.72D-05. 27 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 1.72D-10 1.60D-06. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 4.87D-14 1.56D-08. 1 vectors produced by pass 7 Test12= 2.14D-14 1.00D-09 XBig12= 1.42D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 548 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.391 -0.017 218.161 -11.025 -0.051 177.037 339.167 -0.099 497.061 -25.804 -0.440 314.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5469.200S Sat Jan 6 05:22:38 2018 -100.75217 -100.75216 -100.74140 -100.73605 -100.73193 -100.73190 -18.78630 -18.78630 -14.08456 -10.07467 -10.04774 -10.04771 -10.04640 -10.04638 -10.01745 -10.01696 -9.97881 -9.97873 -9.95538 -9.90835 -9.90109 -9.89689 -9.88514 -9.23080 -9.23077 -9.22019 -9.21473 -9.21072 -9.21066 -7.05717 -7.05716 -7.04653 -7.04278 -7.04277 -7.04173 -7.04172 -7.04155 -7.03733 -7.03731 -7.03194 -7.03180 -7.02615 -7.02614 -7.02226 -7.02223 -7.02205 -7.02203 -1.00937 -0.99009 -0.93097 -0.90423 -0.85117 -0.83734 -0.81688 -0.80815 -0.78976 -0.78266 -0.75895 -0.73169 -0.69616 -0.69593 -0.66589 -0.63292 -0.63202 -0.58871 -0.56898 -0.55514 -0.52983 -0.52489 -0.52343 -0.50047 -0.49231 -0.45897 -0.45151 -0.45022 -0.44314 -0.43064 -0.42999 -0.42521 -0.40831 -0.40579 -0.40206 -0.40141 -0.39193 -0.38465 -0.38434 -0.37620 -0.36958 -0.36369 -0.34972 -0.34628 -0.33122 -0.32999 -0.32114 -0.31233 -0.30866 -0.30623 -0.30459 -0.30165 -0.29894 -0.29544 -0.29442 -0.29324 -0.28885 -0.28748 -0.28598 -0.28531 -0.26272 -0.26015 -0.25071 -0.23855 -0.10947 -0.10237 -0.09013 -0.07410 -0.06185 -0.04919 -0.02996 -0.02069 -0.01965 0.04898 0.05309 0.06494 0.07066 0.08284 0.08779 0.09467 0.10459 0.11327 0.11410 0.12492 0.13065 0.13304 0.13463 0.15246 0.16241 0.16315 0.16415 0.16999 0.17388 0.17767 0.17952 0.18353 0.20036 0.20848 0.21455 0.22341 0.22410 0.22543 0.23965 0.24624 0.25345 0.26513 0.26974 0.27453 0.27626 0.29304 0.29658 0.30843 0.30959 0.31272 0.32003 0.32373 0.33728 0.33768 0.34681 0.36397 0.36799 0.37454 0.37988 0.38435 0.39313 0.39475 0.40999 0.41025 0.41858 0.42957 0.43380 0.45083 0.45679 0.46137 0.46182 0.46636 0.48679 0.48846 0.49843 0.50146 0.50759 0.52059 0.53579 0.55146 0.56130 0.58236 0.58640 0.59346 0.59958 0.62117 0.63154 0.64171 0.64514 0.66071 0.66203 0.66802 0.68441 0.69532 0.69546 0.71951 0.72708 0.72874 0.73418 0.75073 0.75666 0.75696 0.76704 0.79461 0.79766 0.79931 0.81958 0.84627 0.85255 0.87740 0.87817 0.89121 0.91979 0.93958 0.96072 0.96405 0.98410 0.98907 0.99192 1.00185 1.00527 1.00934 1.01793 1.02920 1.04867 1.05885 1.07862 1.08120 1.10885 1.10941 1.14355 1.15740 1.15851 1.16363 1.17734 1.21451 1.22188 1.28359 1.30174 1.33981 1.34780 1.40628 1.47582 1.52553 1.67892 1.71268 5.80639 5.82400 5.83931 5.84230 5.84876 5.86183 5.86235 5.86466 5.86894 5.87861 5.88333 5.89320 5.90527 5.90634 5.91646 5.92772 5.93420 5.93789 8.67674 8.71806 8.76508 8.91067 8.92161 8.94252 22.28115 22.43950 22.44690 22.47276 22.48963 22.55902 22.56033 22.58652 22.60386 22.61159 22.64325 22.65383 22.66897 22.67187 31.46839 41.51991 41.53676 217.56306 217.60734 217.66487 217.83930 217.84533 217.87838 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 Cl Cl Cl Cl Cl Cl O O N 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 0.101155 0.101062 0.140521 0.114149 0.084448 0.084549 -0.169689 -0.169589 -0.154624 -0.246765 -0.246472 -0.169355 -0.169662 -0.491623 -0.008637 -0.008355 0.129353 0.129601 -0.372865 -0.353241 -0.343408 -0.361227 -0.693666 0.358627 0.358305 0.243947 0.243854 0.218404 0.219022 0.193417 0.193827 0.201216 0.201273 0.219317 0.211499 0.211632 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl Cl Cl O O N C C C C C C C C C C C C C C 0.101155 0.101062 0.140521 0.114149 0.084448 0.084549 -0.169689 -0.169589 -0.154624 0.111862 0.111833 -0.169355 -0.169662 -0.491623 -0.008637 -0.008355 0.129353 0.129601 0.114936 0.084184 0.043837 0.041261 -0.051218 0.00000 -6.21336003e-01 2.45957053e-04 -3.54570210e-01 2.35391154e+02 -1.70528891e-02 2.18161460e+02 -1.10250177e+01 -5.06884744e-02 1.77037055e+02 -9.8745 -8.6143 -3.6214 0.0024 0.0027 0.0037 16.5837 23.3923 44.3781 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5338 22.8716 44.3139 50.2646 71.2009 87.5469 90.2494 92.7929 113.7555 113.8825 123.1614 130.1871 134.3693 147.7250 152.8039 154.1874 165.8806 180.4908 217.2958 238.5662 257.9942 269.5414 279.3119 281.4295 311.1641 340.5013 341.3922 351.1084 366.1005 404.9324 457.4464 458.0441 515.6912 556.5942 588.0241 601.8323 615.3691 620.5876 671.8384 687.9922 717.3793 732.5538 759.5344 772.7166 788.1865 832.3225 833.0077 850.6416 876.6446 896.6963 944.9832 961.4450 970.5038 1002.9177 1009.4636 1014.0435 1042.5550 1048.2294 1053.9593 1075.1029 1076.6267 1085.6857 1118.9088 1129.8739 1147.5648 1193.3714 1202.6727 1235.0791 1240.9997 1252.7363 1257.1860 1263.3349 1287.3737 1291.6501 1313.8229 1326.2574 1337.2639 1353.2511 1370.0078 1393.1971 1449.3639 1467.4863 1470.8530 1480.0974 1480.4831 1489.2190 1597.8014 1631.5646 1694.8163 2958.3701 2971.7651 2974.8724 2987.8988 2999.1968 3017.9612 3026.0737 3049.0569 3071.2677 3074.5552 3075.3334 3083.6155 3088.2488 5.3878 5.9364 1.7359 9.6424 9.8639 14.5428 2.7136 9.8288 5.1075 11.9571 2.8942 7.5162 8.0510 29.8083 8.6012 33.4844 20.6619 16.1172 10.4454 1.1068 13.0015 4.8124 4.3519 6.7192 19.4387 26.5874 6.0525 20.9261 6.8144 5.8530 7.3011 4.8007 7.3540 7.3580 9.8426 8.0187 11.6723 12.0635 6.7954 6.6864 3.9553 1.0936 1.2593 7.7224 7.5328 6.8233 1.4418 8.2737 4.6779 1.9439 1.9885 3.8107 2.5445 4.6053 3.5875 2.3850 4.5659 5.0671 4.9183 2.6411 3.4513 4.9681 2.4892 2.9496 4.6660 1.9527 1.8068 1.4257 1.6196 1.2797 1.5641 1.6884 1.2272 1.0489 1.7088 2.7310 1.3656 1.5707 1.5203 1.2146 1.0929 1.0684 1.0729 1.0430 1.0701 1.0878 12.0267 12.4565 11.5052 1.0586 1.0589 1.0367 1.0589 1.0990 1.0579 1.1027 1.1041 1.1009 1.0852 1.0992 1.0859 1.1064 0.0009 0.0018 0.0020 0.0144 0.0295 0.0657 0.0130 0.0499 0.0389 0.0914 0.0259 0.0751 0.0856 0.3833 0.1183 0.4690 0.3350 0.3093 0.2906 0.0371 0.5099 0.2060 0.2000 0.3135 1.1089 1.8162 0.4156 1.5199 0.5381 0.5655 0.9002 0.5934 1.1523 1.3430 2.0052 1.7112 2.6042 2.7374 1.8071 1.8647 1.1993 0.3458 0.4280 2.7167 2.7572 2.7850 0.5894 3.5273 2.1181 0.9209 1.0462 2.0754 1.4120 2.7292 2.1539 1.4449 2.9240 3.2804 3.2189 1.7986 2.3570 3.4502 1.8361 2.2186 3.6204 1.6385 1.5398 1.2813 1.4696 1.1832 1.4565 1.5877 1.1984 1.0310 1.7379 2.8303 1.4388 1.6948 1.6813 1.3890 1.3526 1.3557 1.3675 1.3463 1.3820 1.4214 18.0901 19.5368 19.4711 5.4586 5.5097 5.4054 5.5700 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