Gaussian 09 GINC-KIMIK2023 CBGUSER 000268817 EM64L-G09RevD.01 1-Mar-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 365.23529999999977 0 1 AuxInfo=1/0/N:7,8,9,18,20,19,21,14,16,15,17,10,11,22,23,12,13,6,1,2,5,3,4/E:(1,2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:44ClClSSNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s3s5;s4s5;s3;s4;s12;s13;s12;s13;s14;s15;s16;s17;s1s18s20;s2s19s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3637.inp" -scrdir="/scratch/" chk=000268817.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 000268817 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 35 35 32 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 10 12 11 13 6 10 11 7 8 9 24 25 26 27 28 29 30 31 32 33 34 35 36 14 16 15 17 18 37 19 38 20 39 21 40 22 41 23 42 22 43 23 44 1.7278 1.7267 1.8454 1.7591 1.8328 1.7584 1.5224 1.471 1.4782 1.5452 1.5414 1.5378 1.0939 1.0933 1.0961 1.0986 1.0951 1.0949 1.098 1.0964 1.0954 1.1116 1.1134 1.1134 1.1127 1.3978 1.3977 1.3969 1.3995 1.3988 1.0951 1.3989 1.0896 1.3989 1.0914 1.3983 1.0934 1.397 1.0897 1.3969 1.0891 1.3972 1.0891 1.3974 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 10 11 6 6 10 5 5 5 7 7 8 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 3 3 3 5 5 33 4 4 4 5 5 35 3 3 14 4 4 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 1 1 18 2 2 19 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 13 10 11 11 7 8 9 8 9 9 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 5 33 34 33 34 34 5 35 36 35 36 36 14 16 16 15 17 17 18 37 37 19 38 38 20 39 39 21 40 40 22 41 41 23 42 42 22 43 43 23 44 44 18 20 20 19 21 21 106.2179 106.3445 115.2102 112.6364 112.7447 111.4253 107.5043 110.3171 110.0622 108.9053 108.5807 111.8725 112.5858 110.8728 107.6566 106.957 106.5796 110.7152 112.5142 111.0069 107.5066 107.5315 107.3446 111.5644 112.74 110.931 107.182 106.9714 107.1514 110.3174 107.8862 103.081 113.0013 114.2606 107.6669 111.013 103.9102 108.5843 114.703 110.6428 107.6255 119.738 118.582 121.5261 121.4848 116.9718 121.4703 119.441 120.3549 120.2016 119.4666 120.8763 119.6565 119.4198 120.7187 119.8607 119.3845 120.7098 119.9007 118.5903 120.6584 120.749 118.671 120.6876 120.6395 118.6027 120.7138 120.6833 118.7119 120.6068 120.6793 118.8267 118.7533 122.42 118.8073 118.9009 122.2916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 13 13 13 11 11 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 3 3 16 16 3 3 14 14 4 4 17 17 4 4 15 15 12 12 37 37 13 13 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 12 12 11 11 11 13 13 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 5 33 34 14 16 5 35 36 15 17 7 8 9 7 8 9 3 33 34 3 33 34 4 35 36 4 35 36 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 18 37 18 37 20 39 20 39 19 38 19 38 21 40 21 40 22 41 22 41 23 42 23 42 22 43 22 43 23 44 23 44 1 20 1 20 2 21 2 21 1 18 1 18 2 19 2 19 -63.7545 60.1168 173.8438 80.0322 -104.4071 55.2378 179.0411 -66.6048 50.364 -132.702 74.5686 -164.7572 -46.525 -56.6789 63.9953 -177.7724 123.7681 2.9065 -120.6631 -105.0361 134.1023 10.5326 -152.7166 89.8855 -32.0835 74.812 -42.586 -164.555 -57.4788 63.9189 -176.7818 -176.6411 -55.2434 64.056 64.4356 -174.1668 -54.8674 52.8733 -67.4511 172.2269 174.4033 54.0789 -66.2431 -66.4748 173.2008 52.8788 -58.7722 61.8955 -177.9288 178.6437 -60.6886 59.4871 58.7979 179.4655 -60.3587 175.4674 -5.0959 0.041 179.4777 -175.4352 4.2383 0.0425 179.716 177.2078 -2.5286 0.4117 -179.3247 -176.7721 4.0383 0.1624 -179.0272 -0.073 -179.5358 -179.5106 1.0266 -0.5231 179.9714 179.2165 -0.289 -0.0905 179.7406 -179.7669 0.0642 -0.6031 179.908 178.5932 -0.8958 179.9277 0.0238 -0.6101 179.4861 179.8733 0.0748 -0.621 179.5804 -179.8453 0.0587 0.3235 -179.7725 -179.305 0.4934 0.1835 179.9819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 264 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 44 44 44 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= 19306 NPrTT= 93207 LenC2= 16714 LenP2D= 50471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.16D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00277 0.00301 0.00331 0.00604 0.00711 0.00850 0.01173 0.01242 0.01401 0.01872 0.01999 0.02062 0.02090 0.02103 0.02105 0.02112 0.02115 0.02117 0.02119 0.02120 0.02121 0.02124 0.02126 0.02130 0.02131 0.02147 0.02188 0.02533 0.05225 0.05270 0.05442 0.05515 0.05596 0.05625 0.05772 0.05813 0.06245 0.06518 0.06893 0.07106 0.07397 0.11323 0.11843 0.13640 0.14274 0.14838 0.15389 0.15574 0.15798 0.15834 0.15876 0.15951 0.15995 0.15998 0.16000 0.16002 0.16012 0.16025 0.16055 0.16063 0.16121 0.16139 0.16319 0.16634 0.17016 0.20738 0.20761 0.21963 0.22049 0.22763 0.23018 0.23230 0.23781 0.23803 0.24147 0.24317 0.25003 0.25020 0.25167 0.27916 0.27975 0.28419 0.28993 0.29379 0.30106 0.30803 0.31937 0.32266 0.32274 0.32408 0.32801 0.33156 0.33852 0.33985 0.34102 0.34112 0.34186 0.34207 0.34286 0.34333 0.34391 0.34516 0.34619 0.34758 0.34830 0.34847 0.34885 0.34911 0.35138 0.37134 0.37474 0.40006 0.41755 0.41791 0.42194 0.42381 0.44245 0.45338 0.45878 0.45903 0.46074 0.46082 0.46329 0.49578 0.53921 RFO step: Lambda=-4.23548138D-08. 1 2 0.00070903 0.00000021 0.00000013 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 3.45019 3.44898 3.82207 3.47278 3.74767 3.46848 2.86987 2.68982 2.71895 2.93776 2.93499 2.92804 2.08724 2.08728 2.08724 2.08477 2.08459 2.08976 2.08497 2.08923 2.08595 2.07332 2.07917 2.08582 2.07261 2.68121 2.68182 2.67827 2.67725 2.67070 2.06900 2.67109 2.07000 2.67145 2.06998 2.67145 2.06784 2.66213 2.06716 2.66301 2.06699 2.66133 2.06727 2.66177 2.06698 1.74224 1.83481 2.12104 2.10284 2.01924 1.89986 1.94811 1.90910 1.91533 1.88314 1.90715 1.93377 1.96549 1.90664 1.89764 1.89335 1.86446 1.93079 1.94349 1.91562 1.88784 1.90114 1.88379 1.95964 1.94951 1.89251 1.90494 1.87354 1.88044 2.01965 1.78648 1.79537 1.98548 1.92429 1.94056 2.06061 1.71616 1.85276 1.94049 1.95708 1.92018 2.08326 2.11966 2.07949 2.11197 2.08030 2.08925 2.10686 2.08840 2.08792 2.10237 2.09410 2.08647 2.10676 2.09443 2.08159 2.10076 2.08525 2.09713 2.07371 2.10526 2.10416 2.07174 2.10710 2.10417 2.07349 2.10533 2.10414 2.07369 2.10532 2.10414 2.07864 2.07879 2.12574 2.07594 2.07886 2.12837 -2.17678 -0.00758 2.00721 2.21282 -0.97136 1.53278 -2.66535 -0.68020 1.17241 -2.03145 2.52637 -1.64006 0.47265 -0.92851 1.18825 -2.98222 1.32158 -0.74029 -2.93389 -1.52085 2.70047 0.50686 -1.85812 2.46161 0.30373 0.98766 -0.97580 -3.13368 -0.92390 1.20578 -3.00877 -3.06058 -0.93090 1.13774 1.14618 -3.00732 -0.93868 1.01193 -1.08804 3.11031 3.11968 1.01971 -1.06513 -1.10192 3.08129 0.99646 -1.14556 1.00101 3.07054 3.07346 -1.06316 1.00637 0.99183 3.13840 -1.07526 3.09935 -0.04310 -0.00064 3.14009 -3.11867 -0.00813 -0.01957 3.09097 3.09441 -0.02304 0.01541 -3.10204 -3.07900 0.07267 0.00114 -3.13037 0.01796 -3.13495 -3.12277 0.00751 -0.01819 -3.13962 3.09937 -0.02206 0.02183 3.14105 -3.08894 0.03029 -0.01436 3.13620 3.11709 -0.01554 3.13163 -0.01573 0.00134 3.13716 -3.13188 0.00467 -0.01042 3.12613 3.13184 -0.00399 0.01260 -3.12323 -3.13512 0.01153 -0.00248 -3.13902 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00007 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00008 -0.00003 -0.00047 -0.00051 -0.00035 -0.00014 -0.00018 -0.00001 0.00029 0.00027 0.00013 -0.00004 -0.00006 -0.00020 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00008 -0.00009 -0.00010 -0.00013 -0.00013 -0.00012 -0.00009 -0.00009 -0.00008 -0.00010 -0.00010 -0.00009 -0.00082 -0.00078 -0.00077 -0.00076 -0.00072 -0.00070 -0.00082 -0.00078 -0.00076 -0.00005 -0.00004 -0.00008 -0.00007 0.00003 0.00005 0.00006 0.00008 0.00009 0.00014 -0.00009 -0.00004 -0.00004 -0.00014 0.00013 0.00003 0.00005 -0.00002 0.00004 -0.00003 0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00010 -0.00007 0.00001 0.00003 0.00001 0.00000 0.00008 0.00007 -0.00001 0.00003 -0.00005 -0.00001 -0.00003 -0.00002 -0.00006 -0.00005 0.00005 0.00001 0.00002 -0.00001 0.00004 0.00002 -0.00003 -0.00008 -0.00001 -0.00001 0.00009 -0.00004 0.00001 -0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00007 -0.00002 -0.00001 0.00004 -0.00004 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00012 -0.00016 0.00008 -0.00004 -0.00014 -0.00008 0.00003 0.00000 -0.00001 -0.00005 0.00010 0.00000 -0.00001 -0.00006 0.00002 0.00004 0.00002 0.00000 -0.00006 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00007 0.00000 0.00008 -0.00004 0.00002 0.00010 -0.00001 -0.00006 0.00002 -0.00001 -0.00006 -0.00010 0.00008 -0.00003 -0.00004 0.00000 0.00010 -0.00004 0.00007 -0.00003 0.00007 -0.00004 -0.00003 0.00002 -0.00008 0.00006 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00008 -0.00001 0.00024 0.00024 0.00046 0.00043 0.00056 -0.00072 -0.00058 0.00018 0.00013 0.00028 -0.00020 -0.00024 -0.00009 -0.00043 -0.00051 -0.00044 -0.00009 -0.00017 -0.00010 0.00019 0.00017 0.00007 -0.00012 -0.00014 -0.00024 0.00014 0.00016 0.00014 0.00016 0.00018 0.00015 0.00007 0.00008 0.00006 -0.00012 -0.00014 -0.00009 -0.00021 -0.00022 -0.00018 -0.00021 -0.00022 -0.00017 -0.00117 -0.00111 -0.00113 -0.00104 -0.00099 -0.00100 -0.00106 -0.00101 -0.00102 -0.00007 -0.00005 -0.00007 -0.00005 0.00006 0.00006 0.00006 0.00006 0.00012 0.00015 -0.00002 0.00000 -0.00010 -0.00009 0.00004 0.00005 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00005 -0.00005 0.00007 0.00004 0.00009 0.00006 -0.00002 0.00001 -0.00001 0.00001 -0.00008 -0.00005 -0.00009 -0.00006 0.00003 0.00001 0.00003 0.00001 3.45023 3.44900 3.82204 3.47270 3.74766 3.46847 2.86997 2.68978 2.71896 2.93773 2.93494 2.92805 2.08724 2.08728 2.08725 2.08476 2.08458 2.08977 2.08497 2.08924 2.08596 2.07332 2.07917 2.08581 2.07260 2.68128 2.68180 2.67827 2.67729 2.67066 2.06902 2.67109 2.07001 2.67148 2.06999 2.67144 2.06784 2.66217 2.06716 2.66301 2.06699 2.66130 2.06727 2.66178 2.06698 1.74212 1.83465 2.12112 2.10281 2.01910 1.89978 1.94814 1.90909 1.91532 1.88310 1.90725 1.93377 1.96548 1.90658 1.89766 1.89339 1.86448 1.93079 1.94343 1.91562 1.88788 1.90116 1.88377 1.95965 1.94945 1.89251 1.90502 1.87350 1.88046 2.01975 1.78647 1.79531 1.98550 1.92428 1.94051 2.06052 1.71624 1.85273 1.94045 1.95708 1.92028 2.08322 2.11973 2.07947 2.11204 2.08027 2.08922 2.10688 2.08833 2.08798 2.10238 2.09412 2.08643 2.10678 2.09442 2.08158 2.10077 2.08524 2.09713 2.07370 2.10529 2.10414 2.07175 2.10709 2.10417 2.07349 2.10531 2.10416 2.07369 2.10530 2.10416 2.07861 2.07882 2.12575 2.07595 2.07887 2.12835 -2.17678 -0.00750 2.00720 2.21306 -0.97111 1.53324 -2.66492 -0.67964 1.17169 -2.03204 2.52654 -1.63993 0.47293 -0.92870 1.18801 -2.98231 1.32114 -0.74080 -2.93434 -1.52094 2.70030 0.50676 -1.85793 2.46178 0.30380 0.98754 -0.97594 -3.13392 -0.92376 1.20594 -3.00863 -3.06042 -0.93072 1.13789 1.14625 -3.00724 -0.93862 1.01181 -1.08818 3.11022 3.11947 1.01948 -1.06530 -1.10212 3.08107 0.99629 -1.14673 0.99990 3.06941 3.07241 -1.06415 1.00537 0.99077 3.13739 -1.07628 3.09929 -0.04315 -0.00071 3.14003 -3.11861 -0.00807 -0.01951 3.09103 3.09453 -0.02290 0.01539 -3.10204 -3.07910 0.07258 0.00119 -3.13032 0.01798 -3.13494 -3.12277 0.00750 -0.01819 -3.13962 3.09934 -0.02209 0.02182 3.14106 -3.08894 0.03030 -0.01440 3.13616 3.11704 -0.01558 3.13170 -0.01569 0.00142 3.13722 -3.13190 0.00467 -0.01043 3.12614 3.13176 -0.00403 0.01250 -3.12329 -3.13508 0.01154 -0.00245 -3.13901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000010 0.002773 0.000709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.465965e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 10 12 11 13 6 10 11 7 8 9 24 25 26 27 28 29 30 31 32 33 34 35 36 14 16 15 17 18 37 19 38 20 39 21 40 22 41 23 42 22 43 23 44 1.8258 1.8251 2.0226 1.8377 1.9832 1.8354 1.5187 1.4234 1.4388 1.5546 1.5531 1.5495 1.1045 1.1045 1.1045 1.1032 1.1031 1.1059 1.1033 1.1056 1.1038 1.0972 1.1002 1.1038 1.0968 1.4188 1.4192 1.4173 1.4167 1.4133 1.0949 1.4135 1.0954 1.4137 1.0954 1.4137 1.0943 1.4087 1.0939 1.4092 1.0938 1.4083 1.0939 1.4085 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 10 11 6 6 10 5 5 5 7 7 8 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 3 3 3 5 5 33 4 4 4 5 5 35 3 3 14 4 4 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 1 1 18 2 2 19 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 13 10 11 11 7 8 9 8 9 9 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 5 33 34 33 34 34 5 35 36 35 36 36 14 16 16 15 17 17 18 37 37 19 38 38 20 39 39 21 40 40 22 41 41 23 42 42 22 43 43 23 44 44 18 20 20 19 21 21 99.8229 105.1269 121.5264 120.4839 115.6937 108.8538 111.6186 109.3832 109.7401 107.8962 109.2716 110.797 112.6144 109.2425 108.7265 108.4809 106.8257 110.6261 111.3535 109.7567 108.1654 108.927 107.9329 112.279 111.6989 108.4328 109.1451 107.3459 107.7411 115.7173 102.3579 102.8671 113.7595 110.2536 111.186 118.0644 98.3288 106.1553 111.1817 112.1322 110.0183 119.3621 121.4475 119.1462 121.0068 119.1925 119.705 120.7145 119.6567 119.6288 120.4567 119.9832 119.5458 120.7084 120.0017 119.2663 120.3648 119.4762 120.1565 118.8147 120.6223 120.5598 118.7021 120.7279 120.5598 118.8024 120.6265 120.5586 118.8135 120.6259 120.5586 119.0973 119.106 121.7959 118.9428 119.1102 121.9464 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 12 12 10 10 13 13 13 11 11 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 3 3 16 16 3 3 14 14 4 4 17 17 4 4 15 15 12 12 37 37 13 13 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 10 10 12 12 11 11 11 13 13 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 5 33 34 14 16 5 35 36 15 17 7 8 9 7 8 9 3 33 34 3 33 34 4 35 36 4 35 36 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 18 37 18 37 20 39 20 39 19 38 19 38 21 40 21 40 22 41 22 41 23 42 23 42 22 43 22 43 23 44 23 44 1 20 1 20 2 21 2 21 1 18 1 18 2 19 2 -124.7204 -0.4342 115.0045 126.7852 -55.6547 87.8217 -152.7135 -38.9725 67.1743 -116.3937 144.7502 -93.9686 27.081 -53.1995 68.0816 -170.8687 75.7207 -42.4154 -168.0998 -87.1383 154.7256 29.0412 -106.4625 141.0396 17.4025 56.5886 -55.9093 -179.5464 -52.9358 69.086 -172.3898 -175.3583 -53.3365 65.1878 65.6713 -172.3069 -53.7827 57.9794 -62.3403 178.2076 178.7445 58.4249 -61.0273 -63.1352 176.5452 57.093 -65.6356 57.3535 175.929 176.0961 -60.9147 57.6607 56.8277 179.8169 -61.6076 177.5799 -2.4696 -0.0368 179.9137 -178.6865 -0.4658 -1.1213 177.0994 177.2969 -1.3202 0.883 -177.734 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.23529999999977 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6.941069 5.183159 6.449136 5.769875 4.246289 5.624307 8.053327 8.428068 7.843314 8.383579 7.837610 6.309835 4.840277 8.605785 2.512651 10.338778 5.023789 10.992806 0.000000 2.926470 12.743915 5.032349 8.258625 6.520794 6.868752 8.096904 7.509628 5.826877 5.279539 7.701841 3.455269 9.274973 3.926206 10.475754 2.184232 9.124224 3.450062 11.422886 1.093950 10.199835 2.178678 11.277387 7.984653 8.976158 8.472778 6.908044 8.401118 7.958101 4.995573 5.580731 6.466633 4.451340 5.540798 7.798566 8.610456 5.021048 10.799277 2.506678 8.312358 4.349580 12.375529 0.000000 10.672552 2.926285 5.690104 4.996090 6.321574 6.177398 7.027506 4.790893 7.127972 6.766751 6.130577 6.870955 3.449854 6.659093 3.927453 8.250677 2.184101 7.877431 3.451851 9.270402 1.093796 9.084923 2.178763 7.999018 6.675501 7.325521 4.342183 4.240391 5.115140 6.883984 8.121444 7.356315 7.523169 7.298079 7.066897 6.107150 5.707236 5.022291 8.647929 2.520647 8.008767 4.350349 10.312232 0.000000 0.3093237 0.0778991 0.0719347 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= 295 295 295 295 296 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 93207 LenC2= 15666 LenP2D= 46415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.74D-04 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= 271 273 276 276 277 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2467.63447412939 -2467.73142283433 -0.096948704938 -2468.03359071264 -0.302167878316 -2468.03655485289 -0.002964140250 -2468.08331163990 -0.046756787010 -2468.08484960641 -0.001537966506 -2468.08492952868 -0.000079922274 -2468.08495954628 -0.000030017594 -2468.08492710393 0.000032442347 -2468.08492948356 -0.000002379633 -2468.08492846940 0.000001014162 -2468.08493123594 -0.000002766537 -2468.08493126948 -0.000000033545 -2468.08493127036 -0.000000000882 -2468.08493127058 -0.000000000211 -2468.08493127058 0.000000000000 -2468.08493127063 -0.000000000049 -2468.08493127 17 2.460794933396e+03 -1.107078281532e+04 3.519140361000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 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. -8.66169635e-02 1.70806487e+00 -6.22360012e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 16 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018687959 -0.027191136 -0.031557800 0.000325046 -0.041839274 -0.019536324 0.002882321 -0.002605555 0.050608430 0.015442546 0.018192040 0.042759780 0.000479313 0.027363402 -0.004980781 0.001343450 -0.000617297 -0.003147364 -0.000550893 0.002221792 -0.002857859 -0.001487582 -0.004205074 -0.002846916 -0.002657485 -0.006358550 -0.001510237 0.001977105 0.009153295 -0.009274579 -0.004959704 0.001036928 -0.019386065 -0.001992367 0.001330509 -0.004127338 -0.000934318 -0.000096834 -0.003975258 0.011412427 -0.003865614 -0.006061614 0.002611432 -0.000452297 -0.008083579 -0.009899300 -0.000508598 0.000378999 -0.002896333 -0.005957697 0.008613840 0.006288609 -0.001730814 -0.002821573 0.002428036 0.003462409 -0.006442713 -0.007179439 0.000724560 0.002093208 -0.000735163 -0.003805716 0.006147775 0.008327567 0.012458388 0.014014643 -0.000694446 0.018460789 0.009608589 -0.005534933 0.002039024 0.006107127 0.007995751 0.001121299 0.002152804 -0.002015098 0.001140518 -0.006213458 -0.001643858 -0.003276466 0.001422801 0.005294629 0.003074946 -0.001308770 -0.002369565 0.003304929 -0.005434868 0.001011917 -0.001862012 0.000448967 -0.003964859 0.002765456 0.000341577 0.001350223 0.004261631 -0.005284286 0.008883951 -0.002322036 0.001976270 0.001551050 -0.002869454 -0.004067502 -0.000226517 -0.002133032 0.000570767 -0.007717769 0.000182523 0.006087891 -0.003509766 -0.000171872 0.001019049 0.001879460 0.002253468 -0.000864332 0.000423437 0.001396341 0.001842004 -0.000414746 0.001850912 -0.000885582 0.001193789 -0.001654490 -0.002256584 0.001249690 -0.001096891 -0.003029882 -0.003259827 -0.000942464 -0.000866196 -0.001019820 -0.002231989 0.000626941 0.050608430 0.009877814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2468.12631597719 -2468.12632383542 -0.000007858234 -2468.12632359598 0.000000239435 -2468.12632392223 -0.000000326249 -2468.12632392997 -0.000000007738 -2468.12632393262 -0.000000002651 -2468.12632393270 -0.000000000076 -2468.12632393266 0.000000000036 -2468.12632393 8 2.459362696823e+03 -1.064373351641e+04 3.306296582095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706450 -100.704236 -88.079423 -88.073959 -14.033465 -9.974347 -9.971075 -9.967956 -9.963927 -9.963368 -9.946172 -9.943394 -9.929708 -9.927926 -9.927899 -9.927151 -9.926561 -9.924512 -9.923870 -9.923587 -9.898287 -9.896053 -9.884095 -9.185468 -9.183255 -7.680371 -7.674413 -7.011208 -7.008988 -6.997531 -6.997159 -6.995304 -6.994972 -5.703760 -5.698759 -5.697531 -5.693025 -5.689638 -5.683932 -0.878292 -0.816384 -0.813728 -0.771597 -0.768933 -0.741128 -0.713627 -0.701216 -0.697715 -0.695613 -0.672598 -0.637066 -0.629973 -0.626058 -0.600646 -0.580555 -0.570266 -0.568245 -0.535946 -0.533868 -0.502379 -0.467902 -0.462541 -0.457504 -0.444311 -0.430667 -0.427791 -0.421647 -0.417462 -0.414153 -0.396697 -0.394340 -0.393863 -0.390273 -0.387060 -0.380257 -0.369556 -0.363110 -0.355625 -0.354709 -0.344796 -0.341867 -0.332702 -0.330181 -0.328826 -0.327541 -0.325280 -0.309689 -0.302960 -0.299100 -0.296741 -0.285053 -0.275282 -0.272395 -0.270421 -0.246372 -0.244425 -0.235526 -0.228794 -0.206731 -0.193989 -0.183249 -0.064844 -0.057605 -0.056660 -0.054351 -0.019057 -0.017127 -0.012687 0.006953 0.019379 0.026911 0.059704 0.075548 0.079936 0.084575 0.089026 0.093093 0.103618 0.105453 0.108685 0.112476 0.117023 0.125016 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0.00858 0.05461 -0.10782 -0.00587 0.00135 0.00007 -0.09803 -0.00227 0.04478 0.00126 -0.03776 -0.03676 -0.24938 -0.02425 0.00688 -0.07041 -0.00772 -0.08298 -0.01303 -0.05010 0.00775 0.13919 0.01701 -0.01643 -0.01103 0.00710 0.00059 -0.00810 -0.01576 -0.00080 0.07352 -0.03597 -0.00133 -0.00861 -0.00768 -0.05135 0.00020 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74383 1.22402 0.97454 1.01051 1.08731 0.92827 1.78579 1.80200 1.79978 0.22863 0.22766 0.22784 0.70741 0.91062 0.88222 0.64096 0.96013 0.91928 0.74383 1.22402 0.97456 1.01048 1.08771 0.92793 1.79442 1.79721 1.79591 0.22808 0.22778 0.22823 0.81599 0.85244 0.83208 0.80854 0.85770 0.85000 0.74109 1.22728 0.97881 1.00736 1.07269 0.89417 1.79384 1.79274 1.80731 0.21183 0.21242 0.20989 0.63806 0.61752 0.80790 0.47545 0.49330 0.85270 0.74107 1.22730 0.97844 1.00735 1.07627 0.85965 1.80132 1.79737 1.79593 0.21050 0.21112 0.21201 0.73576 0.68539 0.65782 0.67911 0.52959 0.61133 1.15923 0.83113 0.82072 0.67965 0.95341 1.17506 0.93101 0.01206 0.38349 0.04472 1.17450 0.81404 0.73950 0.45274 0.89017 0.88523 0.73190 0.00601 -0.00562 0.01128 1.17427 0.81425 0.72584 0.69899 0.90837 0.88226 0.91369 0.19929 0.16190 0.21898 1.17425 0.81423 0.72432 0.70382 0.91350 0.87964 0.91737 0.20621 0.14429 0.17553 1.17424 0.81423 0.72230 0.72754 0.86989 0.93003 0.91316 0.13597 0.23350 0.22950 1.17444 0.81421 0.72777 0.80056 0.88703 0.76734 0.93100 0.12924 0.17797 0.22716 1.17443 0.81417 0.72468 0.80508 0.86005 0.83230 0.89760 0.17716 0.18797 0.21474 1.17445 0.81404 0.74166 0.62307 0.86431 0.85734 0.84002 0.01855 0.14312 0.16170 1.17444 0.81402 0.74285 0.61838 0.86439 0.89432 0.80734 0.08153 0.04460 0.17264 1.17442 0.81407 0.75628 0.52844 0.92760 0.84659 0.82829 0.10826 0.14768 0.11377 1.17442 0.81407 0.75577 0.51864 0.86757 0.92469 0.81167 -0.01780 0.21874 0.13625 1.17441 0.81408 0.75536 0.51790 0.89554 0.85313 0.85746 -0.13707 0.22546 0.21375 1.17443 0.81404 0.75885 0.52779 0.90613 0.89622 0.79806 0.18073 0.00304 0.15784 1.17439 0.81411 0.75525 0.51057 0.89542 0.85935 0.85886 -0.05851 0.18512 0.20561 1.17439 0.81410 0.75449 0.51730 0.90831 0.88626 0.82010 0.18951 -0.03117 0.17208 1.17439 0.81409 0.75426 0.51932 0.93627 0.84263 0.83541 0.13144 0.11266 0.09194 1.17439 0.81410 0.75512 0.51510 0.86532 0.93419 0.81488 -0.01186 0.18175 0.15932 1.17451 0.81402 0.75154 0.63898 0.78230 0.88620 0.86269 -0.03637 0.11222 0.11267 1.17452 0.81401 0.75221 0.64303 0.84222 0.88429 0.80251 0.03248 -0.00206 0.15589 0.50955 0.26355 0.51351 0.27845 0.50982 0.26930 0.50772 0.25615 0.51204 0.25620 0.50956 0.28921 0.51126 0.22644 0.51030 0.27001 0.51034 0.26696 0.51294 0.18591 0.51308 0.22344 0.51122 0.20710 0.51358 0.22169 0.51311 0.23350 0.51343 0.23652 0.51424 0.23677 0.51084 0.21685 0.51121 0.23178 0.51118 0.23197 0.51135 0.23262 0.51093 0.23102 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl S S N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.060795 -0.056906 0.165620 0.182673 0.009518 0.300231 -0.697837 -0.653157 -0.750359 -0.636717 -0.688175 -0.238261 -0.214516 -0.245403 -0.204016 -0.170008 -0.217127 -0.200168 -0.205378 -0.212402 -0.202311 -0.098740 -0.099085 0.226894 0.208043 0.220873 0.236127 0.231754 0.201236 0.262295 0.219692 0.222697 0.301155 0.263474 0.281677 0.264728 0.253398 0.250049 0.248984 0.272311 0.257010 0.256845 0.256024 0.258052 0.00000 1.25787266e-01 1.61653126e+00 -5.73519215e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3197 4.1088 -1.4577 4.3714 -187.7191 -154.4091 -171.3933 2.3065 -4.8887 2.3861 -16.5453 16.7648 -0.2195 2.3065 -4.8887 2.3861 34.7592 -51.8801 -9.4993 -5.6795 86.6667 47.9081 -33.5034 -9.2964 6.4927 -24.5132 -15760.2442 -2797.0049 -1789.4453 -31.4218 -306.5336 -86.7571 -122.1324 -139.3465 -170.7048 -2979.9000 -2859.5529 -741.2894 -56.6079 -3.6623 -44.8239 0 -2468.1263239 6.402E-9 1.35E-5 -12.301003,12.4641874,-0.1631844,1.7148381,-3.6345944,1.773998 C01 [X(C18H21Cl2N1S2)] 0.1257873 1.6165313 -0.5735192 @ -0.000015953 0.000001463 -0.000019706 0.000007269 -0.000002840 -0.000026425 -0.000009230 -0.000027242 0.000003902 -0.000030204 -0.000010821 0.000001421 -0.000039612 0.000008310 0.000014954 0.000027372 -0.000007545 -0.000011051 -0.000003564 0.000012596 0.000020814 0.000003417 0.000010474 0.000003440 -0.000002751 0.000016761 0.000008806 0.000034329 0.000000560 0.000009372 0.000025935 0.000004470 0.000035711 0.000020691 0.000027176 0.000013033 0.000005004 0.000001675 -0.000007615 -0.000024104 -0.000017449 -0.000031007 -0.000012879 -0.000003251 0.000002120 0.000010213 -0.000007957 -0.000004846 0.000001984 -0.000021658 -0.000020109 0.000017779 -0.000000974 -0.000015640 0.000008450 -0.000012299 -0.000015003 -0.000022326 -0.000010245 -0.000014509 -0.000011174 -0.000004029 -0.000010698 0.000006312 0.000027313 0.000013502 -0.000002626 0.000012014 -0.000005874 0.000002597 0.000003944 0.000022663 -0.000003302 0.000000217 0.000016286 -0.000005010 0.000010539 0.000010214 -0.000000661 0.000001387 -0.000000746 -0.000004038 0.000006080 -0.000001838 0.000001170 0.000010436 -0.000004636 0.000005746 -0.000000240 -0.000015732 0.000004638 0.000014404 0.000027728 0.000001054 0.000012479 0.000006515 0.000004818 0.000003823 0.000013595 -0.000000988 -0.000015184 0.000008776 -0.000001968 -0.000011151 0.000012485 -0.000002987 -0.000017991 0.000016386 0.000009309 0.000002733 -0.000010865 0.000002578 -0.000006036 0.000006418 0.000000183 -0.000010110 0.000003946 0.000001113 -0.000007759 -0.000014194 -0.000006960 0.000011938 -0.000020251 -0.000000427 -0.000002566 -0.000000679 0.000001966 -0.000001642 0.000000564 -0.000003162 -0.000001803 -0.000021223 365.23529999999977 AuxInfo=1/0/N:7,8,9,18,20,19,21,14,16,15,17,10,11,22,23,12,13,6,1,2,5,3,4/E:(1,2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:44ClClSSNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s3s5;s4s5;s3;s4;s12;s13;s12;s13;s14;s15;s16;s17;s1s18s20;s2s19s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000268817 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H21Cl2NS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 365.23529999999977 0 1 AuxInfo=1/0/N:7,8,9,18,20,19,21,14,16,15,17,10,11,22,23,12,13,6,1,2,5,3,4/E:(1,2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:44ClClSSNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s3s5;s4s5;s3;s4;s12;s13;s12;s13;s14;s15;s16;s17;s1s18s20;s2s19s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4977.inp" -scrdir="/scratch/" chk=000268817-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 000268817 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 35 35 32 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000313 0.000066 0.083705 0.025913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.252444e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2409.9478802664 304 684 304 101 101 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.23529999999977 AuxInfo=1/0/N:7,8,9,18,20,19,21,14,16,15,17,10,11,22,23,12,13,6,1,2,5,3,4/E:(1,2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:44ClClSSNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s3s5;s4s5;s3;s4;s12;s13;s12;s13;s14;s15;s16;s17;s1s18s20;s2s19s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.113776 0.000000 6.479785 8.055703 0.000000 9.934402 6.467647 3.501070 0.000000 8.158369 7.757038 2.935171 2.947547 0.000000 8.037316 7.372972 3.662306 3.993379 1.518672 0.000000 9.302180 7.657072 5.143506 4.724711 2.499806 1.554598 0.000000 8.282112 6.010306 3.721950 3.941470 2.540980 1.553128 2.541650 0.000000 6.802258 8.535273 3.853828 5.247723 2.503814 1.549451 2.509577 2.530122 0.000000 7.153688 8.616505 2.022552 3.342080 1.423392 2.567692 3.768146 3.440570 2.857150 0.000000 9.465623 7.303954 3.649700 1.983181 1.438807 2.567780 3.013980 3.200382 3.858183 2.423233 0.000000 4.642826 9.322292 1.837716 5.308416 4.036483 4.376456 5.882486 4.550858 3.868405 2.955696 5.118915 0.000000 10.510182 4.633908 4.308911 1.835439 3.799219 4.223897 4.847323 3.529077 5.592292 4.502214 3.033417 6.008310 0.000000 4.110515 9.146810 2.819090 6.156359 4.906299 4.859395 6.367001 4.693539 4.209897 4.091175 6.033949 1.418835 6.488748 0.000000 11.687690 4.108131 5.608982 2.838596 4.525193 4.736631 4.930141 4.050789 6.226387 5.500779 3.583540 7.259316 1.417282 7.699662 0.000000 4.110577 10.670950 2.848245 6.136253 4.635175 5.117898 6.496553 5.624515 4.396973 3.355571 5.746970 1.419158 7.105723 2.447134 8.335442 0.000000 10.035904 4.110275 4.164719 2.812934 4.460852 4.684086 5.564548 3.638648 5.834611 4.931071 4.070107 5.706708 1.416741 5.929211 2.450680 6.959488 0.000000 2.796332 10.343497 4.145170 7.540779 6.076421 5.916502 7.344222 5.842101 4.981811 5.214588 7.297483 2.461460 7.888005 1.413273 9.073110 2.831971 7.304124 0.000000 12.361075 2.793970 6.562631 4.155797 5.643143 5.564611 5.690485 4.586507 6.987438 6.645132 4.872212 8.102937 2.457133 8.331986 1.413480 9.288066 2.835888 9.665809 0.000000 2.796106 11.717705 4.165862 7.522657 5.848108 6.118077 7.441669 6.606789 5.124286 4.648591 7.052920 2.462013 8.403467 2.832308 9.617337 1.413670 8.167247 2.461414 10.501494 0.000000 10.815189 2.795783 5.379947 4.137222 5.600939 5.533515 6.264844 4.240792 6.653852 6.187249 5.248185 6.748166 2.455704 6.730987 2.833693 8.077447 1.413673 8.030125 2.463824 9.193918 0.000000 1.825763 11.549155 4.654131 8.113043 6.453981 6.449162 7.808813 6.680397 5.368827 5.417152 7.715536 2.817063 8.722405 2.429211 9.923151 2.429031 8.293216 1.408740 10.648588 1.408314 9.150879 0.000000 11.941352 1.825123 6.443049 4.642795 6.084997 5.903010 6.297904 4.655010 7.165215 6.917624 5.552784 7.858487 2.808786 7.883756 2.428376 9.152439 2.429376 9.176653 1.409204 10.290587 1.408550 10.279496 0.000000 9.425478 8.671178 5.499068 5.116819 2.698971 2.203651 1.104522 3.509947 2.802907 3.811349 3.198558 6.155719 5.559457 6.798957 5.662159 6.542191 6.391095 7.703847 6.550895 7.459962 7.206275 7.979483 7.253958 0.000000 10.228758 6.998538 5.533321 4.380667 2.856625 2.226510 1.104542 2.768776 3.496105 4.262072 2.833698 6.536835 4.310782 7.041206 4.129211 7.245993 5.189199 8.124531 4.867112 8.289617 5.810553 8.669130 5.646293 1.795367 0.000000 9.380871 7.776027 5.834388 5.679467 3.453855 2.183696 1.104520 2.813218 2.679436 4.619252 4.077070 6.358581 5.569330 6.637437 5.563922 7.000857 6.133693 7.492383 6.105509 7.800570 6.647388 8.010202 6.613425 1.792586 1.773768 0.000000 7.580092 6.072720 2.950183 3.868294 2.787448 2.199193 3.509016 1.103210 2.803284 3.252958 3.537598 3.734331 3.514142 3.772482 4.353385 4.952580 3.277717 4.997718 4.885074 5.936280 3.966144 5.933705 4.699268 4.366857 3.794504 3.820749 0.000000 9.281188 5.167042 4.168708 3.436318 2.832648 2.208337 2.787835 1.103115 3.503825 3.906430 2.962553 5.312945 2.681040 5.532652 2.993396 6.418033 2.977791 6.764531 3.511255 7.500996 3.512477 7.630889 3.726138 3.787735 2.559279 3.181738 1.786825 0.000000 8.406595 6.051743 4.622673 5.010431 3.492316 2.190035 2.785901 1.105852 2.741148 4.374580 4.207481 5.164050 4.398033 5.057529 4.725710 6.230184 4.375298 6.041898 4.999092 7.045622 4.685478 6.944979 4.968301 3.817681 3.086291 2.604086 1.797615 1.786333 0.000000 5.849006 8.623390 3.184517 5.295940 2.827987 2.216832 3.496414 2.775951 1.103319 2.706479 4.232142 2.872094 5.669490 3.117333 6.507809 3.497568 5.691226 3.893868 7.254267 4.190141 6.542086 4.343300 7.252397 3.834416 4.385789 3.699163 2.597213 3.816056 3.060334 0.000000 6.852768 9.503937 4.320689 5.681813 2.753619 2.211292 2.774902 3.510218 1.105576 2.936924 4.085077 4.221099 6.290367 4.767087 6.900072 4.401774 6.679389 5.402295 7.775249 5.061392 7.593144 5.510435 8.074610 2.614097 3.830033 3.028044 3.819334 4.379578 3.769959 1.799918 0.000000 7.044230 8.546132 4.767128 6.075167 3.451644 2.168146 2.697045 2.756683 1.103839 3.945510 4.697439 4.640484 6.158555 4.693076 6.650769 5.214537 6.317563 5.305440 7.231549 5.755612 6.941542 5.782962 7.353409 3.119978 3.689805 2.394839 3.164904 3.753435 2.505603 1.778194 1.784515 0.000000 6.347995 9.403392 2.498859 4.434625 2.118534 2.799618 3.965819 3.837664 2.470809 1.097153 3.352659 2.675021 5.502184 3.786964 6.468194 2.761423 5.834399 4.688001 7.549432 3.889849 7.020804 4.703640 7.770880 3.879981 4.690062 4.660276 3.651346 4.526578 4.587248 2.211621 2.304286 3.552818 0.000000 7.729279 9.143861 2.508461 3.230863 2.078670 3.479626 4.464128 4.374702 3.874880 1.100249 2.510372 3.568388 4.741788 4.856246 5.737295 3.716578 5.317226 5.952317 7.000757 5.054970 6.664220 6.009471 7.375933 4.341913 4.823130 5.419292 4.208462 4.664319 5.364687 3.774023 3.776788 4.970748 1.812956 0.000000 9.838239 8.232562 4.132941 2.405302 2.106211 3.415950 3.693320 4.259027 4.516435 2.692659 1.103769 5.558125 3.827107 6.640291 4.322971 5.957670 4.935995 7.855765 5.685700 7.277312 6.170982 8.107841 6.459434 3.562498 3.542674 4.796144 4.558827 4.061653 5.247673 4.894598 4.498300 5.427266 3.562024 2.337052 0.000000 10.232508 6.838690 4.559771 2.519194 2.112375 2.661687 2.595376 3.149183 4.127861 3.373454 1.096776 5.983437 3.000825 6.761597 3.105500 6.681044 4.172953 8.015757 4.310186 7.938232 5.143754 8.513028 5.173878 2.901775 2.052784 3.608927 3.766183 2.673079 4.006998 4.694643 4.412805 4.769605 4.193518 3.571949 1.802787 0.000000 4.970121 8.197716 2.935077 5.913466 4.940317 4.743556 6.245202 4.232165 4.318208 4.373237 5.959020 2.179246 5.947060 1.094868 7.121485 3.439759 5.221216 2.173943 7.608617 3.927138 5.868718 3.422542 7.037264 6.839272 6.810430 6.461244 3.220369 4.993568 4.527779 3.305946 5.081569 4.683967 4.277590 5.206044 6.702638 6.578204 0.000000 12.205796 4.967245 6.072991 2.976566 4.559481 4.886633 4.814143 4.513355 6.429387 5.627317 3.405084 7.746741 2.181806 8.323322 1.095395 8.700285 3.443739 9.689152 2.173667 10.011260 3.928611 10.433463 3.421805 5.389354 3.896030 5.527824 4.973794 3.487713 5.207037 6.845160 6.960888 6.889514 6.598294 5.738324 3.950128 2.755936 7.846753 0.000000 4.966384 11.005176 2.990468 5.888290 4.485137 5.242068 6.519466 5.943500 4.680310 3.096891 5.459392 2.183690 7.102575 3.442085 8.313109 1.095389 7.137889 3.926573 9.387390 2.170803 8.365591 3.419948 9.388434 6.423596 7.220140 7.152755 5.376652 6.639661 6.665648 3.962018 4.505832 5.620277 2.566821 3.146957 5.471880 6.460401 4.348490 8.562301 0.000000 9.202236 4.975039 3.408691 2.924891 4.407906 4.751046 5.873801 3.793089 5.693021 4.560967 4.239470 4.894448 2.174904 5.108106 3.439541 6.161240 1.094254 6.481874 3.930009 7.347288 2.179471 7.460453 3.425575 6.641126 5.682417 6.466533 3.139869 3.423025 4.585032 5.354642 6.522477 6.259721 5.412006 4.942317 5.045805 4.597229 4.430188 4.344478 6.382033 0.000000 2.926643 10.430646 5.002295 8.286930 6.875066 6.542334 7.930135 6.284537 5.595654 6.139942 8.090799 3.454622 8.435856 2.183783 9.577125 3.925835 7.723429 1.093895 10.032462 3.450006 8.282983 2.179030 9.424900 8.375799 8.698125 7.956948 5.434631 7.206895 6.326314 4.544296 6.110772 5.735975 5.644754 6.937387 8.730985 8.731875 2.511788 10.264080 5.020299 6.925448 0.000000 13.316067 2.923007 7.573703 5.023129 6.392837 6.234200 6.113046 5.331575 7.679006 7.498496 5.559326 9.100081 3.451710 9.328169 2.185017 10.260576 3.929633 10.643087 1.093805 11.468303 3.451728 11.619735 2.179373 6.941069 5.183158 6.449136 5.769874 4.246289 5.624306 8.053327 8.428068 7.843313 8.383578 7.837609 6.309835 4.840277 8.605785 2.512651 10.338777 5.023788 10.992805 0.000000 2.926470 12.743915 5.032348 8.258625 6.520794 6.868752 8.096904 7.509628 5.826877 5.279539 7.701841 3.455269 9.274972 3.926206 10.475754 2.184232 9.124224 3.450062 11.422885 1.093949 10.199835 2.178678 11.277386 7.984653 8.976158 8.472779 6.908043 8.401117 7.958101 4.995572 5.580730 6.466634 4.451340 5.540798 7.798566 8.610455 5.021049 10.799277 2.506677 8.312358 4.349580 12.375529 0.000000 10.672551 2.926285 5.690104 4.996090 6.321574 6.177398 7.027506 4.790893 7.127971 6.766751 6.130576 6.870955 3.449854 6.659093 3.927453 8.250677 2.184101 7.877432 3.451851 9.270402 1.093796 9.084923 2.178763 7.999018 6.675501 7.325522 4.342183 4.240391 5.115140 6.883984 8.121444 7.356315 7.523169 7.298079 7.066897 6.107150 5.707236 5.022291 8.647929 2.520647 8.008767 4.350349 10.312231 0.000000 C18H21Cl2NS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.23529999999977 AuxInfo=1/0/N:7,8,9,18,20,19,21,14,16,15,17,10,11,22,23,12,13,6,1,2,5,3,4/E:(1,2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:44ClClSSNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s6;s3s5;s4s5;s3;s4;s12;s13;s12;s13;s14;s15;s16;s17;s1s18s20;s2s19s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3093237 0.0778991 0.0719347 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= 19306 NPrTT= 93207 LenC2= 15666 LenP2D= 46415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.74D-04 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= 277 277 277 277 277 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2467.71243458905 -2467.79524269022 -0.082808101164 -2468.07910516006 -0.283862469838 -2468.08510093414 -0.005995774084 -2468.12473827901 -0.039637344872 -2468.12617104126 -0.001432762250 -2468.12621797433 -0.000046933068 -2468.12623967064 -0.000021696304 -2468.12638961794 -0.000149947304 -2468.12639506962 -0.000005451676 -2468.12639286533 0.000002204286 -2468.12639613745 -0.000003272116 -2468.12639621115 -0.000000073706 -2468.12639621261 -0.000000001462 -2468.12639621270 -0.000000000091 -2468.12639621277 -0.000000000068 -2468.12639621 16 2.459362353268e+03 -1.064373248366e+04 3.306295853907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 939524096 MDV= 939333423 LenX= 939333423 LenY= 939240566 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523348 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= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 6.79D+02 1.40D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.00D+02 1.87D+00. 132 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 8.32D-01 1.13D-01. 132 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 7.12D-04 3.31D-03. 88 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 1.52D-07 2.99D-05. 11 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 1.46D-11 2.55D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 3.06D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 630 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.738 0.483 256.510 6.926 17.592 179.512 607.709 3.418 524.805 16.911 48.955 329.053 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6613.600S Thu Mar 1 03:48:38 2018 -100.70646 -100.70424 -88.07946 -88.07395 -14.03347 -9.97435 -9.97108 -9.96797 -9.96393 -9.96336 -9.94618 -9.94339 -9.92971 -9.92793 -9.92790 -9.92715 -9.92656 -9.92452 -9.92387 -9.92359 -9.89829 -9.89603 -9.88409 -9.18548 -9.18326 -7.68041 -7.67441 -7.01122 -7.00899 -6.99754 -6.99717 -6.99531 -6.99498 -5.70379 -5.69879 -5.69752 -5.69302 -5.68968 -5.68393 -0.87829 -0.81639 -0.81372 -0.77160 -0.76893 -0.74112 -0.71363 -0.70122 -0.69772 -0.69562 -0.67260 -0.63707 -0.62997 -0.62605 -0.60065 -0.58056 -0.57027 -0.56825 -0.53595 -0.53387 -0.50238 -0.46791 -0.46253 -0.45750 -0.44431 -0.43067 -0.42779 -0.42165 -0.41746 -0.41415 -0.39670 -0.39434 -0.39387 -0.39027 -0.38706 -0.38026 -0.36956 -0.36311 -0.35563 -0.35471 -0.34479 -0.34187 -0.33270 -0.33018 -0.32883 -0.32754 -0.32528 -0.30969 -0.30296 -0.29910 -0.29674 -0.28505 -0.27529 -0.27240 -0.27043 -0.24638 -0.24443 -0.23553 -0.22880 -0.20675 -0.19400 -0.18325 -0.06485 -0.05761 -0.05666 -0.05435 -0.01906 -0.01712 -0.01269 0.00695 0.01937 0.02693 0.05970 0.07555 0.07994 0.08457 0.08903 0.09309 0.10362 0.10546 0.10869 0.11248 0.11702 0.12502 0.13117 0.13569 0.14027 0.14089 0.14532 0.14872 0.15167 0.15814 0.16385 0.16552 0.17606 0.18536 0.18956 0.19312 0.19497 0.19661 0.20021 0.20566 0.20899 0.22095 0.22508 0.23697 0.24349 0.25648 0.26725 0.27753 0.28262 0.28594 0.29205 0.29307 0.29485 0.29790 0.31099 0.31749 0.32224 0.32581 0.33181 0.33604 0.34166 0.34565 0.34945 0.35171 0.35467 0.36017 0.36394 0.36967 0.37548 0.37660 0.38348 0.38717 0.39235 0.39572 0.40007 0.40338 0.40683 0.40801 0.41211 0.41566 0.41717 0.42275 0.42561 0.43235 0.43690 0.45617 0.45889 0.47165 0.47493 0.49046 0.49849 0.50870 0.51471 0.52874 0.53109 0.53891 0.56187 0.57851 0.59863 0.60006 0.60342 0.60835 0.61268 0.61363 0.61922 0.63745 0.64354 0.66029 0.68424 0.68603 0.69619 0.71779 0.72818 0.73976 0.74029 0.74932 0.75055 0.76400 0.79087 0.79601 0.81178 0.83201 0.84706 0.87321 0.89510 0.89999 0.92442 0.92648 0.93405 0.93943 0.94563 0.95857 0.96957 0.98000 0.99398 1.00387 1.02253 1.02610 1.02681 1.04765 1.06632 1.07852 1.08599 1.09708 1.13747 1.14837 1.15189 1.16042 1.16706 1.17211 1.18840 1.20322 1.22081 1.24825 1.25950 1.28592 1.30280 1.31221 1.31603 1.32684 1.34544 1.45288 1.45826 1.47355 5.15145 5.16578 5.19181 5.21761 5.24470 5.32784 5.87140 5.87346 5.90233 5.90419 5.90674 5.90871 7.45855 7.49564 8.79609 8.79840 22.26813 22.27417 22.45844 22.49756 22.50323 22.54100 22.55347 22.55393 22.56183 22.61560 22.61689 22.63453 22.64395 22.65556 22.66150 22.66658 22.75826 22.75982 31.49008 191.70403 191.74524 217.69557 217.69785 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl S S N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.060802 -0.056923 0.165780 0.182482 0.009537 0.300354 -0.698031 -0.653172 -0.750205 -0.637076 -0.688055 -0.238278 -0.214412 -0.245425 -0.204120 -0.169935 -0.217078 -0.200194 -0.205352 -0.212397 -0.202260 -0.098709 -0.099035 0.226934 0.208086 0.220894 0.236118 0.231737 0.201240 0.262257 0.219643 0.222647 0.301164 0.263545 0.281681 0.264747 0.253381 0.250081 0.248969 0.272305 0.257012 0.256830 0.256013 0.258021 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 S S N C C C C C C C C C C C C C C C C C C -0.060802 -0.056923 0.165780 0.182482 0.009537 0.300354 -0.042116 0.015923 -0.045658 -0.072367 -0.141627 -0.238278 -0.214412 0.007956 0.045961 0.079034 0.055226 0.056818 0.051478 0.043616 0.055761 -0.098709 -0.099035 0.00000 1.42706438e-01 -1.38163102e+00 1.01402939e+00 3.85738390e+02 4.82716171e-01 2.56509948e+02 6.92566058e+00 1.75920017e+01 1.79511857e+02 -8.0696 -4.1114 -0.0023 -0.0023 -0.0019 4.2440 10.3539 12.1437 28.8530 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.7233 11.9833 28.8072 32.9586 39.8584 44.1013 57.7698 68.2418 86.1947 104.5749 128.8832 144.2741 196.3824 203.4759 204.1079 213.5702 253.7540 273.9519 287.5807 298.1458 305.0393 313.8446 316.2285 322.0320 330.9473 336.3569 351.6575 371.3430 408.5243 409.8139 413.4163 445.4876 469.5046 479.1706 488.6494 495.5449 498.3944 504.7737 536.8879 598.1766 619.4088 620.5924 669.6290 697.3473 699.0822 713.1795 713.8471 816.9097 819.1771 824.5423 825.9306 828.7465 876.7319 906.5974 922.4281 924.5646 942.5669 944.4931 946.6973 959.7512 964.1955 990.0351 991.1157 1021.3554 1025.3051 1060.6076 1063.1778 1066.5678 1070.5828 1072.1742 1097.6913 1099.3922 1151.9354 1177.1541 1179.2211 1198.0021 1211.7176 1228.8110 1246.0100 1259.5938 1281.4356 1282.3095 1317.6139 1341.0180 1348.7296 1353.2512 1375.1933 1377.5370 1378.8787 1381.0601 1402.5950 1430.9765 1448.8084 1452.2377 1453.6841 1459.5462 1464.9167 1475.2294 1484.2827 1490.6599 1503.3585 1570.2455 1571.7116 1572.7573 1573.3906 2983.0254 2983.7515 2988.9735 3025.0825 3056.6184 3077.2084 3080.9358 3083.9350 3091.5251 3094.5626 3101.4457 3141.2112 3141.5487 3146.7601 3147.4725 3149.1895 3154.6106 3169.0490 3169.7450 3173.0325 3175.1178 7.5083 6.5361 5.3440 4.7453 5.2406 3.8130 4.2857 9.6875 5.0834 5.7286 5.1817 5.1308 6.2196 1.5954 4.8594 4.0551 2.7965 1.1850 2.9863 5.4068 2.8929 1.7237 4.1588 4.4241 5.2778 4.3757 2.8647 2.4135 2.8972 2.8077 2.4273 2.6213 3.6546 3.2696 3.4590 3.4041 5.1035 6.8716 4.6521 5.8163 7.1589 7.1821 3.2490 3.9534 4.0274 7.0926 7.0887 1.4164 1.3777 1.2906 1.7982 1.5990 1.6051 1.7148 1.8846 1.5883 1.3141 1.2244 1.3276 1.3588 1.3724 5.4526 5.3878 1.4320 1.3871 2.5163 6.3024 3.8601 2.0337 1.9752 1.3715 1.3756 1.8370 1.1197 1.1195 2.0761 1.4147 2.9297 1.4614 1.2094 1.2435 1.2429 2.5057 1.7224 4.1994 4.1767 1.2029 1.2378 3.8347 4.1572 1.2094 1.0942 1.1680 2.1412 1.9276 1.0593 1.0576 1.0573 1.0546 1.0572 1.0581 7.6358 6.6713 7.3364 6.3994 1.0354 1.0357 1.0370 1.0650 1.0574 1.0991 1.0990 1.0999 1.1005 1.0989 1.1002 1.0894 1.0893 1.1041 1.0888 1.1065 1.0889 1.0958 1.0962 1.0971 1.0977 0.0001 0.0006 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