Gaussian 09 GINC-KIMIK2111 CBGUSER 000117485 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 540.6319479999997 0 1 AuxInfo=1/0/N:28,29,30,31,26,32,24,22,20,21,23,25,27,1,11,12,7,8,3,4,5,6,9,10,13,14,15,16,17,18,19,2/E:(1,2)(3,4)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,30.1,31.1/rA:36ClSFFFFFFFFFFFFFFFO1O1CCCCCCC3CC3C3C3C3C3HHHH/rB:s1;;;;;;;;;;;;;;;;s2;s2;s3s4;s5s6s20;s7s8s20;s9s10s21;s11s12s22;s13s14s23;s24;s15s16s17s25;s26;s26;s28;s29;s2s30s31;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6009.inp" -scrdir="/scratch/" chk=000117485.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000117485 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 32 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 3 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 2 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 20 21 22 23 24 25 26 26 28 28 29 29 30 30 31 31 2 18 19 32 20 20 21 21 22 22 23 23 24 24 25 25 27 27 27 21 22 23 24 25 26 27 28 29 30 33 31 34 32 35 32 36 2.047 1.4511 1.4512 1.7459 1.3638 1.3641 1.3641 1.3621 1.3655 1.3623 1.3619 1.366 1.3649 1.3709 1.3563 1.3649 1.3478 1.3497 1.3524 1.5231 1.5249 1.5225 1.5321 1.5211 1.5113 1.5089 1.385 1.3851 1.3948 1.0849 1.395 1.0857 1.3949 1.0864 1.3949 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 18 18 19 3 3 3 4 4 21 5 5 5 6 6 20 7 7 7 8 8 20 9 9 9 10 10 21 11 11 11 12 12 22 13 13 13 14 14 23 24 24 28 15 15 15 16 16 17 26 26 30 26 26 31 28 28 32 29 29 32 2 2 30 2 2 2 2 2 2 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 18 19 32 19 32 32 4 21 22 21 22 22 6 20 23 20 23 23 8 20 24 20 24 24 10 21 25 21 25 25 12 22 26 22 26 26 14 23 27 23 27 27 28 29 29 16 17 25 17 25 25 30 33 33 31 34 34 32 35 35 32 36 36 30 31 31 106.1244 105.0353 102.4065 122.0546 109.1284 110.1407 105.1575 108.3127 107.4267 107.54 108.4263 119.1377 105.0009 107.5497 108.3352 108.722 107.4735 118.9182 105.0874 107.3486 108.3528 108.7988 107.7363 118.7084 105.3899 108.7353 107.8108 107.2253 107.7486 119.1196 104.2997 108.1954 112.5201 106.444 110.2793 114.4458 105.8641 110.0955 108.8903 107.3524 107.531 116.5463 119.304 119.2772 121.4188 108.0031 107.2501 112.1656 107.6041 111.3626 110.2547 119.2976 121.951 118.7352 119.2897 121.6866 119.0238 120.0004 118.8012 121.1984 119.9947 118.7567 121.2475 119.9714 120.0297 119.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 18 18 19 19 3 3 3 4 4 4 22 22 22 3 3 3 4 4 4 21 21 21 5 5 5 6 6 6 20 20 20 7 7 7 8 8 8 20 20 20 9 9 9 10 10 10 21 21 21 11 11 12 12 22 22 13 13 13 14 14 14 23 23 23 24 24 29 29 24 24 28 28 26 26 33 33 26 26 34 34 28 28 35 35 29 29 36 36 2 2 2 2 2 2 20 20 20 20 20 20 20 20 20 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 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 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 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 30 31 30 31 30 31 5 6 23 5 6 23 5 6 23 7 8 24 7 8 24 7 8 24 9 10 25 9 10 25 9 10 25 11 12 26 11 12 26 11 12 26 13 14 27 13 14 27 13 14 27 28 29 28 29 28 29 15 16 17 15 16 17 15 16 17 30 33 30 33 31 34 31 34 32 35 32 35 32 36 32 36 2 31 2 31 2 30 2 30 -90.0061 90.0135 157.8286 -22.1519 21.3152 -158.6653 60.4104 173.6026 -63.0694 -52.7595 60.4327 -176.2393 -176.5196 -63.3274 60.0006 -53.3222 59.9067 -176.4973 59.8465 173.0754 -63.3286 -176.8273 -63.5984 59.9976 172.9465 59.459 -63.091 59.9801 -53.5074 -176.0574 -63.9612 -177.4486 60.0014 171.0073 59.4089 -62.6732 57.8017 -53.7966 -175.8788 -66.3171 -177.9154 60.0024 59.7895 -54.9994 -175.5889 173.0871 58.2982 -62.2913 -64.6224 -179.4114 59.9992 -175.9585 4.0553 -59.9659 120.0479 59.9992 -119.987 -55.3278 65.8505 -174.7766 58.9453 -179.8765 -60.5035 179.4397 -59.3821 59.9909 -179.9752 1.5121 0.0107 -178.502 179.9852 0.036 -0.0007 -179.9499 -0.0133 -179.9946 178.5475 -1.4338 -0.0066 -179.6375 179.9439 0.313 -179.9743 0.0061 0.0065 179.987 179.9844 0.0039 -0.3941 179.6254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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= 21736 NPrTT= 114208 LenC2= 16233 LenP2D= 49429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 6.08D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00256 0.00388 0.00531 0.00657 0.00693 0.01153 0.01648 0.01778 0.02080 0.02155 0.02157 0.02162 0.02188 0.02220 0.02257 0.02301 0.04342 0.04392 0.04670 0.05263 0.05564 0.06212 0.06931 0.07075 0.07282 0.07810 0.08079 0.08722 0.09112 0.09165 0.10796 0.11339 0.13315 0.14862 0.15028 0.15297 0.15528 0.15710 0.15885 0.15968 0.16016 0.16098 0.16353 0.20014 0.20259 0.20592 0.20725 0.21289 0.21773 0.22015 0.22301 0.23587 0.24397 0.24621 0.24843 0.24996 0.25013 0.25066 0.25107 0.25602 0.25828 0.26658 0.27602 0.28787 0.29227 0.29385 0.30116 0.30329 0.30658 0.31557 0.32215 0.33878 0.35228 0.35236 0.35403 0.35585 0.42218 0.42609 0.42684 0.45733 0.46423 0.46786 0.47365 0.48007 0.48740 0.50431 0.51776 0.52007 0.52103 0.52142 0.52258 0.52318 0.52643 0.52870 0.53448 0.54229 0.54734 0.55398 0.57153 0.70465 0.95432 RFO step: Lambda=-1.14670908D-07. 1 2 3 0.00133455 0.00000112 0.00000000 0.00000099 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 4.56095 3.05494 3.05502 3.56813 2.67195 2.68429 2.67762 2.67910 2.69119 2.66543 2.66814 2.67543 2.69212 2.70626 2.66702 2.67125 2.64030 2.64189 2.64192 2.98850 2.98436 2.98505 2.98706 2.98789 2.86064 2.97806 2.67800 2.67282 2.66433 2.06582 2.66587 2.06453 2.65123 2.06719 2.64911 2.06725 1.88264 1.87894 1.71974 2.13209 1.90185 1.90348 1.87611 1.86870 1.86350 1.83680 1.86539 2.14014 1.86845 1.85156 1.86260 1.87222 1.85430 2.14020 1.87215 1.83040 1.85864 1.88803 1.90636 2.09584 1.87550 1.88655 1.86163 1.84315 1.86929 2.11637 1.85673 1.86798 1.94345 1.82042 1.91276 2.04978 1.88324 1.90124 1.88480 1.84055 1.86433 2.08109 2.07472 2.09439 2.11359 1.88638 1.89331 1.89939 1.89877 1.94078 1.94376 2.09095 2.10338 2.08885 2.09179 2.10177 2.08958 2.04685 2.11954 2.11664 2.04688 2.12015 2.11605 2.05394 2.05288 2.17619 -1.55653 1.60419 2.76646 -0.35601 0.40010 -2.72237 1.00052 2.99300 -1.14083 -0.99225 1.00023 -3.13360 -3.12364 -1.13115 1.01820 -0.94937 1.04436 -3.03605 1.05434 3.04808 -1.03234 -3.11077 -1.11703 1.08574 3.06087 1.05781 -1.06773 1.07148 -0.93158 -3.05712 -1.08606 -3.08912 1.06853 3.01197 1.04869 -1.07170 0.99547 -0.96781 -3.08820 -1.19875 3.12115 1.00077 1.00917 -1.00834 -3.10133 3.01312 0.99562 -1.09737 -1.15708 3.10860 1.01561 -2.83097 0.27731 -0.78151 2.32676 1.29031 -1.88461 -1.19294 0.88302 3.00392 0.82877 2.90473 -1.25756 2.90963 -1.29759 0.82330 3.12557 -0.01112 0.01768 -3.11901 -3.12262 0.00956 -0.01510 3.11707 -0.01052 -3.13321 3.12620 0.00351 0.00556 3.13125 -3.12667 -0.00099 -3.11976 0.00122 0.00296 3.12395 3.12228 0.00128 -0.00345 -3.12445 0.00002 -0.00011 -0.00012 -0.00004 -0.00001 -0.00004 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00008 -0.00004 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00003 0.00000 -0.00005 0.00001 -0.00002 -0.00003 -0.00004 0.00000 0.00008 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00007 0.00013 0.00006 0.00009 0.00015 0.00014 -0.00002 0.00007 -0.00009 0.00012 -0.00004 0.00029 0.00020 0.00028 0.00026 0.00017 0.00024 0.00020 0.00011 0.00018 -0.00003 -0.00004 0.00013 0.00013 -0.00003 0.00008 -0.00020 -0.00008 -0.00001 0.00002 0.00000 0.00002 0.00013 0.00010 0.00002 -0.00001 0.00006 -0.00005 0.00003 -0.00008 -0.00012 -0.00001 -0.00009 0.00002 -0.00020 -0.00018 -0.00020 -0.00018 -0.00010 -0.00014 -0.00014 0.00009 -0.00004 -0.00003 -0.00005 0.00000 -0.00023 -0.00008 -0.00005 -0.00001 0.00002 0.00006 -0.00009 0.00003 0.00006 0.00009 0.00011 -0.00002 -0.00003 -0.00004 -0.00008 -0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00005 -0.00013 0.00005 0.00000 0.00001 0.00004 0.00003 -0.00002 0.00005 0.00004 0.00013 -0.00020 -0.00010 0.00017 0.00014 0.00006 -0.00018 -0.00010 0.00004 -0.00005 -0.00012 -0.00012 0.00002 0.00022 0.00001 -0.00011 0.00011 -0.00003 0.00000 0.00002 -0.00002 0.00018 0.00004 -0.00014 0.00006 -0.00013 -0.00002 0.00013 0.00012 -0.00005 -0.00013 -0.00006 0.00003 -0.00003 0.00000 -0.00009 -0.00003 -0.00008 -0.00002 0.00009 0.00012 0.00000 -0.00003 0.00003 0.00000 0.00008 -0.00008 0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00055 0.00066 0.00048 0.00059 0.00044 0.00055 0.00016 0.00016 -0.00012 0.00012 0.00012 -0.00016 0.00005 0.00005 -0.00023 0.00042 0.00039 0.00048 0.00053 0.00051 0.00059 0.00056 0.00053 0.00062 -0.00090 -0.00084 -0.00083 -0.00077 -0.00072 -0.00071 -0.00060 -0.00055 -0.00054 0.00005 0.00006 0.00017 0.00006 0.00007 0.00017 0.00003 0.00004 0.00015 0.00040 0.00039 0.00064 0.00046 0.00045 0.00070 0.00044 0.00043 0.00068 0.00081 0.00078 0.00086 0.00082 0.00063 0.00060 0.00173 0.00163 0.00175 0.00170 0.00160 0.00172 0.00149 0.00138 0.00150 0.00012 0.00012 0.00015 0.00015 -0.00014 -0.00015 -0.00017 -0.00018 -0.00006 -0.00001 -0.00006 -0.00001 0.00011 0.00003 0.00011 0.00004 0.00012 0.00000 0.00006 -0.00006 -0.00014 -0.00002 -0.00006 0.00005 4.56075 3.05476 3.05482 3.56795 2.67186 2.68415 2.67748 2.67919 2.69115 2.66541 2.66810 2.67544 2.69188 2.70618 2.66697 2.67125 2.64032 2.64194 2.64183 2.98853 2.98442 2.98514 2.98716 2.98787 2.86060 2.97802 2.67792 2.67280 2.66430 2.06582 2.66584 2.06453 2.65119 2.06720 2.64910 2.06725 1.88269 1.87881 1.71978 2.13209 1.90186 1.90352 1.87614 1.86868 1.86355 1.83684 1.86552 2.13995 1.86836 1.85173 1.86275 1.87228 1.85412 2.14010 1.87220 1.83035 1.85852 1.88791 1.90638 2.09606 1.87550 1.88644 1.86173 1.84312 1.86929 2.11639 1.85671 1.86816 1.94349 1.82027 1.91282 2.04966 1.88322 1.90137 1.88492 1.84050 1.86420 2.08103 2.07475 2.09435 2.11359 1.88629 1.89328 1.89931 1.89876 1.94087 1.94388 2.09095 2.10335 2.08888 2.09179 2.10186 2.08950 2.04687 2.11948 2.11667 2.04688 2.12013 2.11606 2.05394 2.05290 2.17617 -1.55597 1.60485 2.76694 -0.35542 0.40054 -2.72182 1.00068 2.99316 -1.14096 -0.99213 1.00035 -3.13377 -3.12358 -1.13110 1.01797 -0.94895 1.04476 -3.03557 1.05488 3.04858 -1.03174 -3.11021 -1.11650 1.08636 3.05997 1.05697 -1.06856 1.07071 -0.93230 -3.05783 -1.08666 -3.08966 1.06799 3.01202 1.04875 -1.07153 0.99553 -0.96774 -3.08802 -1.19872 3.12119 1.00092 1.00957 -1.00795 -3.10068 3.01358 0.99607 -1.09667 -1.15664 3.10903 1.01629 -2.83015 0.27809 -0.78065 2.32759 1.29094 -1.88401 -1.19120 0.88465 3.00567 0.83047 2.90633 -1.25584 2.91112 -1.29621 0.82481 3.12568 -0.01100 0.01783 -3.11886 -3.12276 0.00941 -0.01527 3.11689 -0.01058 -3.13322 3.12614 0.00351 0.00567 3.13128 -3.12656 -0.00095 -3.11965 0.00122 0.00302 3.12389 3.12214 0.00126 -0.00351 -3.12439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000020 0.007229 0.001334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.334670e-07 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 1 2 2 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 20 21 22 23 24 25 26 26 28 28 29 29 30 30 31 31 2 18 19 32 20 20 21 21 22 22 23 23 24 24 25 25 27 27 27 21 22 23 24 25 26 27 28 29 30 33 31 34 32 35 32 36 2.4136 1.6166 1.6166 1.8882 1.4139 1.4205 1.4169 1.4177 1.4241 1.4105 1.4119 1.4158 1.4246 1.4321 1.4113 1.4136 1.3972 1.398 1.398 1.5814 1.5793 1.5796 1.5807 1.5811 1.5138 1.5759 1.4171 1.4144 1.4099 1.0932 1.4107 1.0925 1.403 1.0939 1.4018 1.0939 -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 = -0.0001|-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 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 1 1 1 18 18 19 3 3 3 4 4 21 5 5 5 6 6 20 7 7 7 8 8 20 9 9 9 10 10 21 11 11 11 12 12 22 13 13 13 14 14 23 24 24 28 15 15 15 16 16 17 26 26 30 26 26 31 28 28 32 29 29 32 2 2 30 2 2 2 2 2 2 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 18 19 32 19 32 32 4 21 22 21 22 22 6 20 23 20 23 23 8 20 24 20 24 24 10 21 25 21 25 25 12 22 26 22 26 26 14 23 27 23 27 27 28 29 29 16 17 25 17 25 25 30 33 33 31 34 34 32 35 35 32 36 36 30 31 31 107.8675 107.6555 98.5337 122.16 108.9679 109.0614 107.4932 107.0688 106.7709 105.2409 106.8788 122.6211 107.0545 106.0868 106.7193 107.2702 106.2436 122.6242 107.2665 104.8744 106.492 108.1763 109.2265 120.0827 107.458 108.0913 106.6633 105.6046 107.1024 121.2588 106.3826 107.0272 111.3515 104.3021 109.5928 117.444 107.9016 108.9329 107.991 105.4556 106.8183 119.2375 118.8725 119.9996 121.0997 108.0814 108.4786 108.8272 108.7918 111.1984 111.3695 119.8025 120.5147 119.6822 119.8509 120.4227 119.7243 117.276 121.4404 121.2745 117.2775 121.4755 121.2406 117.6821 117.6213 124.6866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 18 18 19 19 3 3 3 4 4 4 22 22 22 3 3 3 4 4 4 21 21 21 5 5 5 6 6 6 20 20 20 7 7 7 8 8 8 20 20 20 9 9 9 10 10 10 21 21 21 11 11 12 12 22 22 13 13 13 14 14 14 23 23 23 24 24 29 29 24 24 28 28 26 26 33 33 26 26 34 34 28 28 35 35 29 29 36 2 2 2 2 2 2 20 20 20 20 20 20 20 20 20 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 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 32 32 32 32 32 32 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 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 30 31 30 31 30 31 5 6 23 5 6 23 5 6 23 7 8 24 7 8 24 7 8 24 9 10 25 9 10 25 9 10 25 11 12 26 11 12 26 11 12 26 13 14 27 13 14 27 13 14 27 28 29 28 29 28 29 15 16 17 15 16 17 15 16 17 30 33 30 33 31 34 31 34 32 35 32 35 32 36 32 36 2 31 2 31 2 30 2 -89.1824 91.9132 158.5063 -20.398 22.9239 -155.9804 57.3254 171.4865 -65.3649 -56.852 57.3091 -179.5422 -178.9711 -64.8101 58.3386 -54.3948 59.8377 -173.9527 60.4095 174.6419 -59.1484 -178.2338 -64.0013 62.2083 175.3748 60.608 -61.1763 61.3911 -53.3756 -175.16 -62.2266 -176.9934 61.2222 172.5732 60.0853 -61.4039 57.0364 -55.4515 -176.9406 -68.6833 178.8288 57.3397 57.821 -57.7734 -177.6929 172.6392 57.0447 -62.8748 -66.2959 178.1097 58.1902 -162.2024 15.8884 -44.7771 133.3137 73.9291 -107.9801 -68.3502 50.5935 172.1119 47.4851 166.4288 -72.0528 166.7098 -74.3465 47.1719 179.0818 -0.6369 1.0128 -178.706 -178.9127 0.5475 -0.8652 178.595 -0.603 -179.52 179.1182 0.2012 0.3188 179.4074 -179.1451 -0.0566 -178.7492 0.0701 0.1697 178.9891 178.8933 0.0733 -0.1975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 540.6319479999997 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7.043921 8.471409 9.453848 7.782209 8.847038 5.230562 4.516756 4.106068 5.193171 3.332996 6.382312 2.524186 7.435839 1.417134 8.303970 0.000000 5.106837 4.136910 5.233436 3.349234 5.006193 3.229938 4.251911 4.784733 5.134976 5.813760 2.764106 3.589502 6.816494 7.630001 8.917634 7.368759 7.815338 4.507274 5.225963 3.878923 4.193274 3.637100 5.341125 2.536360 6.739054 1.414397 7.623793 2.465652 0.000000 3.943957 2.827514 6.110633 4.267484 6.760341 5.620715 4.306073 5.909053 7.290780 8.206482 4.854133 4.203647 8.272214 9.645796 10.525662 8.713341 9.743167 4.100259 3.129458 5.144205 6.129508 4.630244 7.446972 3.822697 8.567336 2.445849 9.316835 1.409903 2.848558 0.000000 3.978186 2.825727 6.241636 4.112286 5.873797 4.313782 5.227947 6.097387 6.488389 6.935836 4.164445 4.736455 8.079923 8.911946 10.045499 8.345987 8.812059 3.115411 4.092123 4.965675 5.304560 4.856895 6.571435 3.831451 7.967461 2.444783 8.713795 2.848643 1.410719 2.484354 0.000000 3.277638 1.888171 6.577813 4.469243 6.652581 5.355242 5.194102 6.513221 7.395244 8.008812 4.972718 4.923529 8.679294 9.788867 10.747795 8.925505 9.682197 2.857081 2.858762 5.457351 6.125641 5.203667 7.475739 4.270832 8.750672 2.757270 9.454180 2.401905 2.401664 1.402971 1.401849 0.000000 5.837519 4.997326 5.013108 3.900342 6.421147 5.427314 2.608609 4.313474 6.308387 7.685192 4.087532 2.631125 6.922069 8.550149 9.450075 7.839813 9.103143 6.201820 5.113992 4.266716 5.553962 3.259136 6.640123 2.730303 7.514022 2.185534 8.404433 1.093187 3.455342 2.170100 3.941746 3.399278 0.000000 5.877263 4.996202 5.284399 3.591654 4.641529 2.580584 4.710835 4.748014 4.513973 5.027968 2.405919 3.907549 6.507827 7.012295 8.480130 7.099990 7.246161 5.100268 6.193301 3.873670 3.777369 3.790461 4.746353 2.749375 6.246293 2.181514 7.176711 3.454484 1.092501 3.940964 2.170722 3.398511 4.356705 0.000000 3.966548 2.941881 6.766467 5.038491 7.626465 6.644751 4.824862 6.642517 8.245547 9.206289 5.839431 4.895782 9.031440 10.540093 11.295090 9.430350 10.610667 4.421387 2.687559 5.948808 7.054562 5.396704 8.388327 4.711560 9.423780 3.447734 10.125194 2.189392 3.942151 1.093910 3.467470 2.181384 2.521888 5.034521 0.000000 4.025646 2.938698 6.972939 4.806590 6.205887 4.623527 6.220656 6.934735 6.971077 7.141767 4.815604 5.685645 8.720715 9.338353 10.500019 8.828118 9.070700 2.661301 4.406475 5.676374 5.763673 5.735554 6.988141 4.724148 8.450326 3.446505 9.134790 3.942249 2.190524 3.467431 1.093941 2.180040 5.035310 2.523643 4.357888 0.000000 0.2544108 0.0566231 0.0531725 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= 312 312 312 312 313 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 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 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 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= 21736 NPrTT= 114208 LenC2= 15716 LenP2D= 47672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 7.52D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 308 309 310 311 311 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -3000.55049819387 -2999.70554834831 0.844949845557 -3000.98153182005 -1.275983471740 -3001.26486687937 -0.283335059318 -3001.34101676800 -0.076149888630 -3001.37714382202 -0.036127054020 -3001.37906012495 -0.001916302929 -3001.37931316565 -0.000253040705 -3001.37936475629 -0.000051590637 -3001.37936737766 -0.000002621378 -3001.37927373478 0.000093642886 -3001.37927273623 0.000000998545 -3001.37927420449 -0.000001468261 -3001.37927512327 -0.000000918775 -3001.37927522659 -0.000000103323 -3001.37927523138 -0.000000004786 -3001.37927523161 -0.000000000233 -3001.37927523155 0.000000000061 -3001.37927523163 -0.000000000083 -3001.37927523 19 2.994755903035e+03 -1.614357124500e+04 5.630137814823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1781557556. IVT= 378446 IEndB= 378446 NGot= 2818572288 MDV= 1057546373 LenX= 1057546373 LenY= 1057427596 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.97892131e-01 3.37876135e-01 1.73595982e-02 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 16 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.030881417 -0.092689161 0.036883401 0.078603973 0.015935731 0.005375850 0.026317428 -0.003776369 0.034224941 -0.038895533 -0.025097165 0.002495943 -0.000036989 -0.040450251 0.004300188 -0.029593341 0.001965009 -0.034930760 -0.020248259 0.003233969 0.041176157 0.036279559 0.026147366 -0.002716696 -0.004720730 0.039392159 -0.011926836 0.010876439 -0.026987151 -0.033437244 0.015114364 -0.005151096 -0.040920257 -0.009826202 0.044766614 0.013685267 -0.008243889 0.026434864 0.038007204 0.031814706 0.015978796 -0.026524966 0.033647397 0.012549679 0.026332330 -0.020910667 -0.020548136 0.033555648 0.013116971 -0.024535177 -0.038134276 -0.058424724 -0.024659231 -0.160710973 -0.098655500 0.075172124 0.119878780 -0.000107213 0.009258991 -0.005715477 0.003395634 0.005248114 0.005662352 -0.004310570 0.000637910 -0.014236798 0.000844755 -0.001862969 0.004647925 -0.026063220 -0.022066621 0.010430656 0.001565754 -0.003539968 -0.000507823 0.021240418 0.008134570 -0.004782928 0.002283163 -0.006679406 -0.002539961 -0.011792035 0.005007300 0.013187596 -0.004441005 -0.006965997 -0.012647303 -0.006583906 0.001211864 0.012715877 -0.003626942 -0.008190220 -0.011848136 0.044647376 0.022626157 -0.001238837 0.002220808 0.002419529 0.003122165 0.003767865 0.000851338 -0.002923402 -0.005464072 -0.000625655 0.003622805 -0.004673230 -0.003147513 -0.003562414 0.160710973 0.032362107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3001.52184687853 -3001.52188740662 -0.000040528086 -3001.52209236105 -0.000204954433 -3001.52209030535 0.000002055705 -3001.52209281178 -0.000002506430 -3001.52209305658 -0.000000244805 -3001.52209482366 -0.000001767075 -3001.52209482980 -0.000000006140 -3001.52209483503 -0.000000005230 -3001.52209483600 -0.000000000979 -3001.52209483611 -0.000000000106 -3001.52209483609 0.000000000016 -3001.52209484 12 2.990352328652e+03 -1.572453221762e+04 5.424319179898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1781557556. IVT= 378446 IEndB= 378446 NGot= 2818572288 MDV= 1057546373 LenX= 1057546373 LenY= 1057427596 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74389 1.22396 0.97460 1.01302 1.09015 0.93887 1.80035 1.78793 1.79708 0.22869 0.23047 0.22912 0.87933 0.70804 0.83471 0.98985 0.77710 0.93298 0.74109 1.22730 0.97838 1.00522 1.15346 0.62477 1.79702 1.79718 1.79601 0.20899 0.21024 0.20856 0.70219 0.68707 0.69397 0.42815 0.53397 0.30760 1.13105 0.86118 1.03311 0.92362 1.28636 1.41178 1.20369 0.41977 0.47622 0.37270 1.13105 0.86119 1.03265 0.92319 1.20034 1.30054 1.40025 0.37665 0.41722 0.48338 1.13105 0.86118 1.03305 0.92407 1.40621 1.09139 1.40370 0.48004 0.31963 0.47075 1.13104 0.86120 1.03084 0.92646 1.26579 1.40837 1.23040 0.40784 0.49318 0.37957 1.13104 0.86121 1.03150 0.92261 1.36877 1.41177 1.12247 0.46852 0.48369 0.33794 1.13104 0.86119 1.03296 0.92108 1.20441 1.29083 1.40879 0.37230 0.41137 0.48545 1.13105 0.86118 1.03363 0.92295 1.41291 1.11486 1.37375 0.47238 0.32113 0.47324 1.13105 0.86118 1.03389 0.92111 1.41320 1.31861 1.16859 0.47144 0.43515 0.36349 1.13102 0.86122 1.02963 0.92178 1.36863 1.40373 1.13535 0.45544 0.49916 0.34721 1.13104 0.86122 1.03062 0.92358 1.41783 1.10016 1.38441 0.48309 0.33198 0.48205 1.13105 0.86119 1.03338 0.92154 1.41154 1.27307 1.21750 0.48494 0.41284 0.37318 1.13105 0.86118 1.03406 0.92092 1.25422 1.35258 1.29318 0.39928 0.45775 0.41743 1.13106 0.86118 1.03612 0.91025 1.11993 1.40638 1.37737 0.32665 0.47866 0.47157 1.13105 0.86118 1.03540 0.91143 1.32403 1.37189 1.20828 0.43989 0.46421 0.37834 1.13105 0.86117 1.03630 0.90801 1.41118 1.23912 1.25374 0.49133 0.38725 0.40343 1.13292 0.85880 0.99176 1.01209 1.24864 1.15485 0.83515 0.48531 0.44836 0.27853 1.13293 0.85880 0.99175 1.01233 1.10266 1.05307 1.08251 0.40675 0.39514 0.40969 1.17472 0.81375 0.78797 0.48284 0.72759 0.85839 0.78646 0.04284 0.03857 0.05341 1.17473 0.81377 0.78991 0.47189 0.83350 0.73368 0.80342 0.05024 0.05644 0.01910 1.17473 0.81374 0.79181 0.44950 0.78243 0.83328 0.75252 0.05518 0.03765 0.04516 1.17471 0.81379 0.78980 0.45755 0.91475 0.69913 0.76257 0.04051 0.02418 0.07045 1.17471 0.81361 0.78142 0.51324 0.92070 0.73846 0.71629 0.05836 0.06733 0.06668 1.17470 0.81381 0.79274 0.45344 0.82915 0.80848 0.74275 0.06448 0.07861 0.03239 1.17432 0.81399 0.75451 0.41783 0.85363 0.85125 0.91225 -0.03674 0.06113 -0.09937 1.17482 0.81395 0.82241 0.27618 0.74353 0.82619 0.73400 0.07308 0.08281 0.07900 1.17439 0.81398 0.75712 0.56612 0.87632 0.83210 0.89906 0.03280 0.20110 0.14646 1.17439 0.81400 0.75678 0.56950 0.90198 0.80482 0.90262 0.10382 0.12975 0.16051 1.17438 0.81403 0.75661 0.55047 0.91127 0.80697 0.89764 0.08604 0.09468 0.10934 1.17438 0.81403 0.75581 0.55588 0.87769 0.83518 0.90343 -0.01771 0.18857 0.11969 1.17450 0.81386 0.75553 0.61202 0.78669 0.83560 0.93413 0.00373 0.13945 0.03955 0.50825 0.20835 0.50813 0.20665 0.50416 0.19813 0.50408 0.19726 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 S F F F F F F F F F F F F F F F O O C C C C C C C C C C C C C H H H H -0.180131 0.898839 -0.119478 -0.126444 -0.121078 -0.134676 -0.139510 -0.119428 -0.117071 -0.117706 -0.153176 -0.145973 -0.120214 -0.121672 -0.119161 -0.125711 -0.122577 -0.446411 -0.445621 0.233457 0.253321 0.263992 0.252567 0.149204 0.209473 0.297215 0.374035 -0.299457 -0.318169 -0.201427 -0.206951 -0.095047 0.283404 0.285219 0.297704 0.298659 0.00000 8.48237745e-01 6.90242878e-01 -1.16727927e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1560 1.7544 -0.2967 2.7954 -234.6929 -206.6979 -194.9393 -17.1851 -0.9789 3.6644 -22.5829 5.4121 17.1707 -17.1851 -0.9789 3.6644 636.5473 97.9522 -12.5898 129.2391 126.0054 9.5265 95.2835 39.4067 -0.3764 -9.8611 -21117.1785 -2802.4202 -1461.6718 -1065.8370 51.5137 -563.9871 -1.7585 78.9004 1.9149 -3686.0535 -3378.4055 -701.2486 4.9404 29.5666 -209.4424 0 -3001.5220948 6.681E-9 3.035E-5 -16.7898044,4.0237737,12.7660308,-12.7766896,-0.7277857,2.7243879 C01 [X(C13H4Cl1F15O2S1)] 0.8482377 0.6902429 -0.1167279 @ 0.000001560 -0.000006454 0.000024005 -0.000067952 0.000082867 -0.000047748 -0.000008073 0.000005181 -0.000010736 0.000036520 0.000022100 -0.000003791 -0.000011411 0.000023887 -0.000016227 -0.000011950 -0.000015977 -0.000038415 -0.000001804 0.000004942 -0.000018278 0.000024729 0.000001267 -0.000011927 -0.000013406 -0.000017956 -0.000004426 0.000004513 -0.000016058 -0.000004626 -0.000036222 0.000007630 0.000060537 0.000022178 -0.000033012 -0.000015292 0.000010509 0.000022952 -0.000002209 -0.000004366 -0.000011880 -0.000004131 0.000008418 0.000000694 0.000019074 -0.000012770 -0.000018016 0.000031819 0.000014154 0.000005325 0.000035413 0.000022418 0.000019194 0.000108333 0.000078244 -0.000064203 -0.000068951 -0.000015074 0.000000813 0.000046083 0.000036001 -0.000042866 0.000080281 -0.000021261 -0.000007589 -0.000011630 0.000022062 0.000026521 0.000006763 -0.000021041 0.000027313 -0.000092734 -0.000021320 -0.000012992 0.000039510 0.000007202 0.000006096 0.000042737 -0.000022649 0.000009138 -0.000088201 -0.000006607 -0.000006756 -0.000037911 -0.000016257 -0.000003810 0.000001537 0.000008329 -0.000007047 -0.000015666 0.000016086 0.000000389 0.000001633 -0.000015779 -0.000008958 0.000011537 0.000006087 0.000011957 -0.000011208 -0.000009710 -0.000006813 -0.000005231 -0.000000693 0.000008595 -0.000003473 -0.000000665 -0.000006473 0.000003550 540.6319479999997 AuxInfo=1/0/N:28,29,30,31,26,32,24,22,20,21,23,25,27,11,12,7,8,3,4,5,6,9,10,13,14,15,16,17,18,19,2;1/E:(1,2)(3,4)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27,28)(29,30);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,29.1,30.1,31.3;/rA:36Cl0S3FFFFFFFFFFFFFFFO1O1CCCCCCC3CC3C3C3C3C3HHHH/rB:;;;;;;;;;;;;;;;;s2;s2;s3s4;s5s6s20;s7s8s20;s9s10s21;s11s12s22;s13s14s23;s24;s15s16s17s25;s26;s26;s28;s29;s2s30s31;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000117485 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H4ClF15O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 540.6319479999997 0 1 AuxInfo=1/0/N:28,29,30,31,26,32,24,22,20,21,23,25,27,11,12,7,8,3,4,5,6,9,10,13,14,15,16,17,18,19,2;1/E:(1,2)(3,4)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27,28)(29,30);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,29.1,30.1,31.3;/rA:36Cl0S3FFFFFFFFFFFFFFFO1O1CCCCCCC3CC3C3C3C3C3HHHH/rB:;;;;;;;;;;;;;;;;s2;s2;s3s4;s5s6s20;s7s8s20;s9s10s21;s11s12s22;s13s14s23;s24;s15s16s17s25;s26;s26;s28;s29;s2s30s31;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8302.inp" -scrdir="/scratch/" chk=000117485-Freq.chk nprocshared=8 mem=21GB #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 000117485 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 32 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 3 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000134 0.000046 0.099808 0.028725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.226201e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 4308.3387544954 344 808 344 133 133 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 0 540.6319479999997 AuxInfo=1/0/N:28,29,30,31,26,32,24,22,20,21,23,25,27,11,12,7,8,3,4,5,6,9,10,13,14,15,16,17,18,19,2;1/E:(1,2)(3,4)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27,28)(29,30);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,29.1,30.1,31.3;/rA:36Cl0S3FFFFFFFFFFFFFFFO1O1CCCCCCC3CC3C3C3C3C3HHHH/rB:;;;;;;;;;;;;;;;;s2;s2;s3s4;s5s6s20;s7s8s20;s9s10s21;s11s12s22;s13s14s23;s24;s15s16s17s25;s26;s26;s28;s29;s2s30s31;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.413551 0.000000 7.850730 8.224033 0.000000 5.692881 6.036817 2.285695 0.000000 7.578065 8.115553 2.720537 2.683646 0.000000 7.085965 6.961249 3.622536 2.711272 2.279459 0.000000 7.151446 6.933847 2.663319 2.729663 4.752254 4.407803 0.000000 8.796263 8.381650 2.774340 3.630947 4.418053 3.836597 2.282544 0.000000 9.564847 9.193995 3.814528 4.401910 3.627336 2.781177 4.632751 2.738813 0.000000 9.582992 9.602511 4.411086 4.746976 2.737232 2.655773 6.043594 4.643809 2.279771 0.000000 7.711320 6.809483 4.426153 3.761522 4.643525 2.747549 3.630325 2.778140 2.887688 4.430735 0.000000 7.820149 6.751981 4.764612 4.323966 6.041588 4.630182 2.714781 2.712592 4.485610 6.353963 2.287193 0.000000 10.372005 10.459267 2.781736 4.681215 3.791281 4.453163 4.485207 2.919489 2.767866 3.636662 4.918863 5.604086 0.000000 11.536587 11.537630 4.645606 6.048318 4.332674 4.761936 6.380857 4.506665 2.702343 2.705227 5.569196 6.888565 2.283960 0.000000 11.873628 12.377454 4.622457 6.427942 4.498333 6.000349 7.003124 5.750139 4.803299 4.240310 7.356405 8.379247 2.881987 2.663534 0.000000 9.754693 10.452963 2.867966 4.489431 2.768535 4.705336 5.507388 4.895283 4.487171 3.906117 6.375756 7.297973 2.759791 3.627805 2.262541 0.000000 10.614136 11.180666 4.547246 5.612059 3.091826 4.665808 6.993653 5.904988 4.333437 2.787426 6.686400 8.178815 3.649063 2.943119 2.268229 2.273367 0.000000 3.291335 1.616605 9.102492 6.856718 8.570497 7.219100 8.016024 9.162172 9.556274 9.769859 7.202548 7.529391 11.138305 11.934987 12.945173 11.114537 11.538458 0.000000 3.287186 1.616647 9.028491 6.992085 9.314580 8.196137 7.381321 9.030788 10.204221 10.851600 7.677862 7.154227 11.318551 12.585861 13.401294 11.464093 12.391150 2.830051 0.000000 7.062857 7.174957 1.413938 1.420466 2.398021 2.417047 2.382607 2.423475 3.185917 3.895401 3.185991 3.875108 3.331422 4.779972 5.383956 3.733222 4.842825 7.930003 8.081430 0.000000 7.656396 7.779995 2.410983 2.387413 1.416937 1.417717 3.893421 3.201909 2.423606 2.388050 3.297732 4.770948 3.213777 3.882207 4.760741 3.363932 3.714676 8.251118 8.900262 1.581444 0.000000 7.386945 7.047916 2.404556 2.411315 3.902183 3.195727 1.424115 1.410487 3.280158 4.761396 2.418028 2.380728 3.732448 5.301024 6.312687 4.981348 6.080713 7.882402 7.738721 1.579255 2.772676 0.000000 9.202982 9.185853 3.195202 3.894998 2.406387 2.399576 4.770610 3.302549 1.411921 1.415779 3.695557 5.294341 2.437177 2.385234 3.877960 3.282635 3.053240 9.569128 10.291838 2.773035 1.579619 3.531120 0.000000 6.971322 6.158700 3.887448 3.092290 4.742086 3.262417 2.409303 2.440577 3.710810 5.247922 1.424607 1.432093 5.017710 6.194982 7.591760 6.329722 7.098516 6.851736 6.848649 2.737726 3.512958 1.580683 4.273496 0.000000 10.323940 10.472726 3.285466 4.762280 3.127774 3.894469 5.267755 3.710381 2.402860 2.412671 4.971461 6.182076 1.411325 1.413566 2.420081 2.455877 2.458383 10.975835 11.500526 3.528087 2.754477 4.274838 1.581121 5.354947 0.000000 5.560973 4.645320 4.559310 2.994268 5.082674 3.569430 3.018263 3.830791 4.899902 6.013510 2.427219 2.407562 6.216546 7.375390 8.586502 7.049332 7.830370 5.387295 5.390294 3.333977 4.117275 2.644939 5.222999 1.513783 6.427227 0.000000 10.567376 11.056484 3.637540 5.181904 3.113436 4.663776 6.089571 4.954263 3.877076 3.111703 6.259753 7.439439 2.418529 2.402246 1.397186 1.398026 1.398041 11.581458 12.132751 4.206682 3.436430 5.296919 2.723514 6.504852 1.575920 7.388592 0.000000 5.081308 4.137486 5.080633 3.539772 6.017469 4.830682 3.061263 4.545846 6.112142 7.274704 3.717088 2.855967 7.043920 8.471408 9.453848 7.782208 8.847038 5.230561 4.516757 4.106068 5.193171 3.332996 6.382312 2.524185 7.435839 1.417133 8.303969 0.000000 5.106837 4.136910 5.233436 3.349234 5.006192 3.229938 4.251910 4.784734 5.134976 5.813760 2.764106 3.589502 6.816493 7.630001 8.917634 7.368759 7.815337 4.507275 5.225963 3.878922 4.193274 3.637099 5.341125 2.536359 6.739054 1.414397 7.623793 2.465651 0.000000 3.943957 2.827514 6.110633 4.267483 6.760340 5.620714 4.306073 5.909053 7.290779 8.206481 4.854132 4.203647 8.272214 9.645796 10.525662 8.713341 9.743166 4.100258 3.129458 5.144204 6.129507 4.630244 7.446972 3.822696 8.567336 2.445847 9.316834 1.409902 2.848557 0.000000 3.978185 2.825727 6.241635 4.112285 5.873796 4.313781 5.227947 6.097387 6.488389 6.935835 4.164445 4.736455 8.079922 8.911946 10.045499 8.345986 8.812058 3.115411 4.092123 4.965674 5.304559 4.856895 6.571435 3.831451 7.967460 2.444782 8.713795 2.848642 1.410719 2.484354 0.000000 3.277638 1.888170 6.577814 4.469243 6.652581 5.355242 5.194102 6.513222 7.395244 8.008812 4.972719 4.923530 8.679294 9.788868 10.747796 8.925505 9.682197 2.857081 2.858761 5.457351 6.125641 5.203667 7.475740 4.270833 8.750673 2.757270 9.454181 2.401905 2.401665 1.402972 1.401849 0.000000 5.837519 4.997325 5.013107 3.900341 6.421146 5.427313 2.608609 4.313474 6.308386 7.685190 4.087531 2.631125 6.922068 8.550148 9.450074 7.839812 9.103142 6.201819 5.113992 4.266715 5.553962 3.259136 6.640123 2.730302 7.514021 2.185534 8.404432 1.093187 3.455341 2.170100 3.941745 3.399279 0.000000 5.877263 4.996202 5.284399 3.591654 4.641528 2.580583 4.710834 4.748014 4.513973 5.027967 2.405919 3.907550 6.507827 7.012295 8.480129 7.099989 7.246161 5.100268 6.193301 3.873669 3.777368 3.790461 4.746353 2.749376 6.246293 2.181515 7.176711 3.454484 1.092501 3.940964 2.170722 3.398512 4.356705 0.000000 3.966548 2.941881 6.766468 5.038490 7.626465 6.644751 4.824862 6.642518 8.245546 9.206289 5.839431 4.895782 9.031440 10.540093 11.295090 9.430350 10.610667 4.421387 2.687560 5.948808 7.054562 5.396704 8.388327 4.711560 9.423780 3.447734 10.125195 2.189392 3.942151 1.093911 3.467470 2.181385 2.521888 5.034521 0.000000 4.025646 2.938698 6.972939 4.806591 6.205887 4.623527 6.220656 6.934736 6.971077 7.141766 4.815604 5.685645 8.720716 9.338353 10.500019 8.828118 9.070700 2.661300 4.406475 5.676374 5.763673 5.735554 6.988142 4.724148 8.450326 3.446505 9.134790 3.942249 2.190524 3.467431 1.093941 2.180040 5.035310 2.523643 4.357889 0.000000 C13H4ClF15O2S 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 0 540.6319479999997 AuxInfo=1/0/N:28,29,30,31,26,32,24,22,20,21,23,25,27,11,12,7,8,3,4,5,6,9,10,13,14,15,16,17,18,19,2;1/E:(1,2)(3,4)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27,28)(29,30);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,29.1,30.1,31.3;/rA:36Cl0S3FFFFFFFFFFFFFFFO1O1CCCCCCC3CC3C3C3C3C3HHHH/rB:;;;;;;;;;;;;;;;;s2;s2;s3s4;s5s6s20;s7s8s20;s9s10s21;s11s12s22;s13s14s23;s24;s15s16s17s25;s26;s26;s28;s29;s2s30s31;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2544109 0.0566231 0.0531725 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= 21736 NPrTT= 114208 LenC2= 15716 LenP2D= 47672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 7.52D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 308 309 311 311 311 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -3000.60298051079 -3000.32840832505 0.274572185737 -2989.18984996527 11.138558359779 -2999.22659284297 -10.036742877693 -2993.95584239089 5.270750452078 -3001.32823650162 -7.372394110735 -3001.22613494928 0.102101552346 -3001.42607600999 -0.199941060712 -3001.50187056895 -0.075794558957 -3001.51772888697 -0.015858318023 -3001.51979373441 -0.002064847443 -3001.52177577102 -0.001982036605 -3001.52184888120 -0.000073110186 -3001.52188218890 -0.000033307694 -3001.52209686878 -0.000214679885 -3001.52121461815 0.000882250633 -3001.52206341259 -0.000848794436 -3001.52214037395 -0.000076961367 -3001.52213998863 0.000000385324 -3001.52214071380 -0.000000725174 -3001.52214097301 -0.000000259205 -3001.52214098882 -0.000000015815 -3001.52214099116 -0.000000002336 -3001.52214099145 -0.000000000291 -3001.52214099144 0.000000000013 -3001.52214099 25 2.990352111418e+03 -1.572453211779e+04 5.424319110885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1781558108. IVT= 378998 IEndB= 378998 NGot= 2818572288 MDV= 1057545821 LenX= 1057545821 LenY= 1057427044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1781190521. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.81D-14 1.00D-09 XBig12= 5.97D+02 1.44D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.81D-14 1.00D-09 XBig12= 5.93D+02 5.38D+00. 108 vectors produced by pass 2 Test12= 2.81D-14 1.00D-09 XBig12= 2.19D+00 3.97D-01. 108 vectors produced by pass 3 Test12= 2.81D-14 1.00D-09 XBig12= 4.56D-03 1.05D-02. 108 vectors produced by pass 4 Test12= 2.81D-14 1.00D-09 XBig12= 3.88D-06 1.67D-04. 34 vectors produced by pass 5 Test12= 2.81D-14 1.00D-09 XBig12= 8.94D-10 2.59D-06. 3 vectors produced by pass 6 Test12= 2.81D-14 1.00D-09 XBig12= 2.23D-13 4.36D-08. 3 vectors produced by pass 7 Test12= 2.81D-14 1.00D-09 XBig12= 7.52D-16 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 580 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.713 -23.124 178.748 -6.552 -4.371 166.946 402.385 8.739 432.032 -11.901 -9.740 451.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4896.400S 2017-08-21T13:55:04.000+02:00 -100.70994 -88.34498 -24.37138 -24.36889 -24.36554 -24.36526 -24.36524 -24.36502 -24.36455 -24.36412 -24.36369 -24.36183 -24.36161 -24.35702 -24.35649 -24.34431 -24.33636 -18.83322 -18.83315 -10.22205 -10.18422 -10.18132 -10.17946 -10.17832 -10.16763 -10.15060 -10.01938 -10.00014 -9.98655 -9.98640 -9.98404 -9.98347 -9.18712 -7.93687 -7.01335 -6.99951 -6.99949 -5.95717 -5.95483 -5.95357 -1.26041 -1.24823 -1.23530 -1.22716 -1.21686 -1.21089 -1.19454 -1.18137 -1.18072 -1.17594 -1.17432 -1.17230 -1.16914 -1.16467 -1.14565 -1.03083 -0.94531 -0.86723 -0.83201 -0.81143 -0.79251 -0.76565 -0.75645 -0.74771 -0.72930 -0.70280 -0.68197 -0.66273 -0.63465 -0.63117 -0.61915 -0.60027 -0.59747 -0.59675 -0.59092 -0.58577 -0.58217 -0.57428 -0.56932 -0.56320 -0.55596 -0.54952 -0.54517 -0.54048 -0.53730 -0.53125 -0.50918 -0.48627 -0.47099 -0.46752 -0.46665 -0.46346 -0.46000 -0.45713 -0.45270 -0.44823 -0.44759 -0.44662 -0.44283 -0.43489 -0.43198 -0.43036 -0.42912 -0.42515 -0.42493 -0.42243 -0.42040 -0.41877 -0.41741 -0.41583 -0.41427 -0.41067 -0.40924 -0.40580 -0.40544 -0.40227 -0.39953 -0.39762 -0.39649 -0.39016 -0.38795 -0.38191 -0.38123 -0.37045 -0.35718 -0.31407 -0.31012 -0.30945 -0.30088 -0.29999 -0.29847 -0.27958 -0.27758 -0.20669 -0.13913 -0.11840 -0.11347 -0.10867 -0.09410 -0.08745 -0.08267 -0.06044 -0.05234 -0.04442 -0.03168 -0.02098 -0.00913 -0.00732 0.00478 0.02079 0.02121 0.02658 0.03977 0.04986 0.05356 0.06818 0.07276 0.08987 0.10150 0.10286 0.10710 0.11167 0.11777 0.13230 0.14146 0.15458 0.16063 0.17001 0.19443 0.19654 0.20011 0.21255 0.21738 0.22667 0.24052 0.24792 0.25068 0.25373 0.26152 0.27598 0.27988 0.28453 0.29126 0.29402 0.29930 0.30901 0.31929 0.32428 0.33728 0.34218 0.34242 0.35276 0.35444 0.35795 0.36623 0.37725 0.38153 0.38890 0.40006 0.41416 0.42316 0.42890 0.44674 0.45886 0.47150 0.47759 0.49172 0.50411 0.53507 0.54481 0.55572 0.56241 0.56770 0.58044 0.58880 0.60047 0.60752 0.62457 0.64213 0.64967 0.65727 0.65765 0.67767 0.68750 0.68805 0.69717 0.70544 0.71924 0.73324 0.74192 0.74435 0.74711 0.75531 0.75944 0.76649 0.77384 0.78355 0.79088 0.79695 0.81434 0.82772 0.83189 0.84085 0.84664 0.85267 0.86380 0.87199 0.89472 0.90314 0.90472 0.91610 0.93475 0.93942 0.95320 0.95665 0.97321 0.98211 0.98802 1.00166 1.00630 1.00785 1.00840 1.02762 1.03312 1.04326 1.04729 1.06451 1.07032 1.07649 1.08755 1.09848 1.10154 1.11445 1.12106 1.12975 1.14812 1.16262 1.17202 1.18262 1.20727 1.22429 1.24895 1.27215 1.28869 1.30139 1.32711 1.37448 1.40381 1.42795 1.72987 1.74295 1.82091 1.83911 1.86878 1.94189 1.96356 1.96770 1.97983 2.00865 2.04413 2.05622 2.06898 2.07968 2.10545 4.99316 5.01539 5.03399 5.86116 5.86463 5.89285 7.24580 8.51378 22.08232 22.18633 22.24731 22.31430 22.36714 22.39620 22.41056 22.43913 22.49653 22.50570 22.57296 22.65560 22.71027 41.34409 41.36725 52.83750 52.84643 52.87471 52.88873 52.91279 52.93562 52.93765 52.94427 52.95372 52.96208 52.96419 52.97224 52.97499 52.98084 52.99712 191.47566 217.36489 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 S F F F F F F F F F F F F F F F O O C C C C C C C C C C C C C H H H H -0.180170 0.898869 -0.119469 -0.126417 -0.121044 -0.134633 -0.139541 -0.119462 -0.117045 -0.117710 -0.153185 -0.145976 -0.120192 -0.121671 -0.119172 -0.125712 -0.122559 -0.446426 -0.445632 0.233260 0.253263 0.264295 0.252701 0.148939 0.209364 0.297157 0.374061 -0.299393 -0.318030 -0.201514 -0.206971 -0.094906 0.283351 0.285200 0.297719 0.298655 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 24 25 26 27 28 29 30 31 32 Cl S F F F F F F F F F F F F F F F O O C C C C C C C C C C C C C -0.180170 0.898869 -0.119469 -0.126417 -0.121044 -0.134633 -0.139541 -0.119462 -0.117045 -0.117710 -0.153185 -0.145976 -0.120192 -0.121671 -0.119172 -0.125712 -0.122559 -0.446426 -0.445632 0.233260 0.253263 0.264295 0.252701 0.148939 0.209364 0.297157 0.374061 -0.016042 -0.032831 0.096205 0.091684 -0.094906 0.00000 -8.82155388e-01 6.45555375e-01 1.23398803e-01 2.38713113e+02 -2.31235441e+01 1.78747952e+02 -6.55224735e+00 -4.37069593e+00 1.66946360e+02 -2.3524 -0.0019 -0.0014 -0.0013 3.6796 4.4702 12.5478 20.1595 22.7350 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 11.7979 20.0500 22.6599 36.7984 41.0991 48.3380 60.3014 67.8161 76.4261 95.6130 103.7756 117.7897 127.8390 130.2773 133.2263 148.7066 168.1621 176.0179 189.2478 197.6310 205.8231 213.5849 232.5732 235.4852 246.5772 249.0641 256.9624 268.9640 278.8149 288.1880 289.6009 299.8437 304.1135 310.1071 317.0721 322.6429 331.0505 348.5542 351.0018 378.5333 403.3791 406.4254 414.4208 422.4745 442.7893 453.2558 462.3675 470.1660 510.6621 516.1559 552.7447 557.9217 573.5920 584.1998 588.3275 592.2126 612.9788 654.3366 681.7656 728.2926 804.1800 826.3359 838.5907 846.1232 859.8769 903.2205 949.3032 963.5602 967.0620 975.3809 980.0498 989.9677 992.9208 1003.5487 1020.2131 1028.4829 1031.0742 1036.6360 1043.7170 1048.0042 1050.7787 1077.2145 1085.7799 1110.5203 1121.7844 1131.6895 1136.2218 1142.1426 1156.4365 1188.7222 1197.4132 1247.0512 1303.9891 1387.8504 1395.0188 1468.8723 1593.2318 1596.3112 3165.9051 3167.2214 3184.8482 3193.0287 19.5163 18.9621 17.1734 15.2225 12.4402 17.8841 5.2419 13.5115 14.5235 15.2275 13.0011 15.6637 14.0203 16.3928 16.3278 15.9243 16.4449 16.4842 13.9620 14.0120 12.7423 17.0543 17.6929 19.5777 18.4308 17.9725 15.6501 16.1477 17.5840 16.6232 18.4604 16.8726 17.4767 12.7082 18.5668 13.2871 18.4771 9.9185 10.7594 12.8759 3.0172 15.1127 11.2534 17.0630 15.6351 12.5468 15.9303 9.2977 7.5511 9.7976 15.9114 14.5384 15.3129 9.0541 16.3781 11.0160 7.1318 17.0880 7.0658 4.2952 9.8723 16.8554 2.0235 1.3600 3.5281 8.6841 10.2414 15.6218 10.1750 1.4582 10.8717 3.4607 1.8843 7.6155 10.7480 12.5699 12.1047 10.7433 12.6345 11.3477 2.2708 12.9859 13.0545 11.7993 4.6930 4.4211 2.2292 12.0637 11.9630 12.2966 1.1285 4.9857 1.2550 8.3931 3.0478 2.2279 6.2238 7.1459 1.0901 1.0911 1.0969 1.0958 0.0016 0.0045 0.0052 0.0121 0.0124 0.0246 0.0112 0.0366 0.0500 0.0820 0.0825 0.1280 0.1350 0.1639 0.1707 0.2075 0.2740 0.3009 0.2946 0.3224 0.3180 0.4584 0.5639 0.6396 0.6602 0.6569 0.6088 0.6883 0.8054 0.8134 0.9122 0.8938 0.9523 0.7200 1.0998 0.8149 1.1931 0.7100 0.7810 1.0870 0.2893 1.4708 1.1387 1.7944 1.8061 1.5187 2.0065 1.2109 1.1602 1.5379 2.8642 2.6663 2.9683 1.8206 3.3400 2.2763 1.5788 4.3107 1.9350 1.3423 3.7616 6.7811 0.8384 0.5737 1.5370 4.1741 5.4378 8.5455 5.6065 0.8174 6.1524 1.9983 1.0945 4.5188 6.5911 7.8338 7.5820 6.8021 8.1091 7.3432 1.4773 8.8783 9.0676 8.5735 3.4795 3.3361 1.6956 9.2719 9.4261 10.2375 0.9533 4.5682 1.2573 9.5249 3.4946 2.8322 9.3082 10.7285 6.4372 6.4486 6.5554 6.5826 0.1276 0.0927 0.3008 0.0080 0.6822 0.3043 0.2642 1.1067 0.7151 0.3731 5.2470 1.0524 2.1906 0.3422 1.6112 1.2179 0.3460 1.4885 19.4147 4.2502 0.0843 9.5678 1.5961 0.4345 0.5270 0.3287 0.5776 5.3307 1.9050 1.1684 0.9479 2.3946 2.4882 17.6003 0.5664 2.2051 0.6461 9.5632 20.6369 3.5076 3.1515 4.4791 41.7325 11.1755 3.6507 61.8650 8.4958 4.9495 13.8202 16.3596 10.5199 6.7191 22.6277 14.6949 2.6186 5.3905 0.1642 49.6608 27.9255 3.3088 415.0079 49.6667 26.6557 6.9658 23.5834 88.4895 131.8449 52.2342 18.3307 2.9739 4.6686 37.4156 0.5219 172.3336 82.8928 58.1094 66.4090 62.8124 109.4693 62.9622 2.2450 288.6016 289.7245 14.2996 46.7461 17.5134 30.5886 7.9943 0.6909 47.4946 1.3737 101.5963 2.1348 14.0290 24.6596 5.0523 10.9197 3.8384 4.0670 5.7740 2.3959 0.7921 17 16 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