Gaussian 09 GINC-KIMIK2075 CBGUSER 000138354 EM64L-G09RevD.01 12-Jul-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 336.3427999999997 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,12,11,15,17,16,18,10,9,13,14,7,6,8,5,4,3,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:38SSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2s3;s5;s6;s3s4s7;s6;s7;s9;s10s11;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20642.inp" -scrdir="/scratch/" chk=000138354.chk nprocshared=4 mem=3GB #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 000138354 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 32 32 16 16 12 12 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 31.9720718 31.9720718 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 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 6 7 7 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 5 13 5 14 5 8 8 6 7 9 8 10 11 25 12 26 12 27 28 15 17 16 18 19 29 20 30 21 31 22 32 23 33 24 34 23 35 24 36 37 38 1.8261 1.7874 1.8256 1.7874 1.4581 1.3684 1.2146 1.4886 1.3829 1.3875 1.4528 1.3836 1.3986 1.0851 1.3944 1.084 1.4041 1.0866 1.0864 1.3925 1.3923 1.3924 1.3923 1.3949 1.087 1.3949 1.0867 1.395 1.0867 1.3949 1.0871 1.3946 1.0861 1.3947 1.0861 1.3951 1.0861 1.3949 1.086 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 1 1 1 2 2 3 5 5 7 6 6 8 3 3 4 6 6 11 7 7 12 9 9 12 10 10 11 1 1 15 2 2 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 24 24 24 13 14 8 2 3 6 3 6 6 7 9 9 8 10 10 4 7 7 11 25 25 12 26 26 12 27 27 11 28 28 15 17 17 16 18 18 19 29 29 20 30 30 21 31 31 22 32 32 23 33 33 24 34 34 23 35 35 24 36 36 21 37 37 22 38 38 101.0983 101.1224 113.3362 110.1053 110.1512 112.1676 110.2129 112.2046 101.7258 109.6985 130.5861 119.7154 109.1753 122.999 127.8257 127.0367 106.0641 126.8992 118.6826 121.2373 120.0801 117.4642 121.7737 120.7622 120.6734 119.721 119.6056 120.4654 119.877 119.6575 119.8168 119.823 120.3602 119.8129 119.8255 120.3616 119.8209 121.1953 118.9838 119.818 121.3811 118.7974 119.8178 121.3884 118.79 119.8188 121.1939 118.9873 120.0035 120.0048 119.9917 119.997 119.9978 120.005 119.9952 120.0043 120.0004 119.9936 120.0172 119.9891 120.0024 120.0091 119.9885 120.0109 119.9927 119.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 5 5 14 14 14 5 5 8 8 8 5 5 1 1 2 2 3 3 5 5 9 9 5 5 7 7 6 6 10 10 6 6 8 8 6 6 25 25 7 7 26 26 9 9 27 27 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 13 13 29 29 14 14 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 17 17 35 35 18 18 36 36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 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 22 22 22 22 5 5 5 13 13 5 5 5 14 14 5 5 5 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 2 3 6 15 17 1 3 6 16 18 1 2 6 4 7 7 9 7 9 7 9 8 10 8 10 11 25 11 25 3 4 3 4 12 26 12 26 12 27 12 27 11 28 11 28 10 28 10 28 19 29 19 29 21 31 21 31 20 30 20 30 22 32 22 32 23 33 23 33 24 34 24 34 23 35 23 35 24 36 24 36 21 37 21 37 22 38 22 38 19 37 19 37 20 38 20 38 -174.2878 -52.5355 60.0009 90.0004 -90.0198 174.3078 52.5922 -60.0018 90.0026 -90.0202 119.232 -119.0797 0.1111 179.9955 -0.0892 -117.7675 62.1986 117.6757 -62.3581 -0.0902 179.8759 0.0438 -179.9991 -179.9266 0.0305 -179.9943 0.0156 -0.031 179.9789 0.0259 179.9413 -179.9285 -0.0131 -0.0064 -179.9913 179.9423 -0.0426 0.009 -179.9866 179.9992 0.0037 -0.0162 -179.9938 179.9689 -0.0087 0.015 179.9926 -179.9894 -0.0118 179.991 -0.0079 0.0114 -179.9875 -179.9909 -0.7068 -0.0112 179.2729 179.9956 0.6892 0.0185 -179.2879 -179.9892 0.0132 -0.0121 179.9903 -0.0089 179.9776 179.99 -0.0235 -0.0165 -179.8895 179.3079 -0.5652 0.0087 179.8792 -179.294 0.5765 0.0036 -179.9805 -179.9987 0.0171 0.0064 -179.9818 -179.9801 0.0317 0.0081 -179.9853 179.8811 -0.1123 -0.0063 179.9819 -179.8768 0.1114 -0.0016 179.9918 179.9825 -0.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82354 LenC2= 14333 LenP2D= 44854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.80D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00540 0.00848 0.01132 0.01551 0.01648 0.01737 0.01898 0.01916 0.01989 0.02057 0.02069 0.02105 0.02109 0.02148 0.02155 0.02157 0.02157 0.02157 0.02158 0.02163 0.02166 0.02168 0.02171 0.02173 0.02184 0.02186 0.02187 0.02198 0.02217 0.02238 0.02311 0.02397 0.05745 0.07325 0.11555 0.13579 0.15733 0.15824 0.15925 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16006 0.16008 0.16022 0.16063 0.20085 0.21595 0.22000 0.22000 0.22003 0.22010 0.22180 0.22375 0.23485 0.23486 0.24185 0.24248 0.24652 0.24970 0.25000 0.25014 0.25916 0.27132 0.27242 0.28177 0.32175 0.35133 0.35152 0.35196 0.35197 0.35206 0.35241 0.35265 0.35267 0.35268 0.35273 0.35275 0.35317 0.35365 0.35472 0.35628 0.40481 0.42207 0.42312 0.42481 0.42562 0.42644 0.42837 0.45748 0.46447 0.46472 0.46484 0.46513 0.46607 0.46707 0.46845 0.47120 0.47241 0.48040 0.50827 0.95113 RFO step: Lambda=-1.60389473D-07. 1 2 3 0.00139774 0.00000100 0.00000000 0.00000051 0.00000015 0.00000015 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 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 D91 D92 D93 D94 D95 D96 D97 3.61175 3.48981 3.61176 3.48981 2.79646 2.73795 2.34208 2.85037 2.66736 2.65629 2.79994 2.66196 2.67416 2.06854 2.66832 2.06844 2.68592 2.07070 2.06947 2.67359 2.67334 2.67334 2.67358 2.67249 2.06756 2.67181 2.06867 2.67181 2.06868 2.67249 2.06756 2.67352 2.06970 2.67339 2.07024 2.67339 2.07024 2.67352 2.06970 2.07069 2.07069 1.73463 1.73463 1.91991 1.79491 1.92140 1.99991 1.92137 1.99992 1.82789 1.90612 2.27102 2.10604 1.90865 2.12786 2.24667 2.11997 1.86220 2.30101 2.05811 2.10751 2.11757 2.05410 2.10179 2.12730 2.11684 2.08542 2.08092 2.10342 2.09361 2.08616 2.09252 2.08153 2.10813 2.08154 2.09251 2.10813 2.08259 2.09045 2.11014 2.08591 2.09005 2.10722 2.08591 2.09005 2.10722 2.08259 2.09045 2.11014 2.09877 2.08565 2.09876 2.09582 2.08962 2.09774 2.09582 2.08962 2.09773 2.09877 2.08565 2.09876 2.09505 2.09385 2.09428 2.09505 2.09428 2.09385 3.12431 -1.11186 0.94264 1.36496 -1.82444 -3.12529 1.11086 -0.94363 1.82551 -1.36388 2.15864 -2.15779 0.00042 -3.14088 -0.00063 -2.10700 1.03446 2.10688 -1.03485 -0.00005 3.14141 -0.00034 3.14135 3.14138 -0.00013 -3.14139 0.00011 0.00005 3.14156 0.00059 3.14066 -3.14110 -0.00103 0.00013 -3.14159 -3.14136 0.00011 0.00001 3.14155 -3.14149 0.00005 -0.00006 3.14152 -3.14153 0.00005 -0.00001 -3.14159 -3.14155 0.00006 3.10075 -0.04236 0.00771 -3.13540 -3.08948 0.04948 0.00386 -3.14036 3.08948 -0.04946 -0.00387 3.14037 -3.10075 0.04242 -0.00770 3.13547 -0.01264 3.13388 3.13049 -0.00618 0.01056 -3.13527 -3.13371 0.00364 -0.01057 3.13528 3.13369 -0.00366 0.01264 -3.13386 -3.13056 0.00613 0.00603 -3.13320 -3.14052 0.00343 -0.00567 3.13828 3.14018 0.00095 0.00568 -3.13828 -3.14019 -0.00096 -0.00604 3.13320 3.14050 -0.00345 0.00005 0.00001 0.00006 0.00001 -0.00006 -0.00007 0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00003 0.00011 0.00003 -0.00023 0.00038 -0.00004 0.00002 0.00002 0.00000 -0.00005 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00008 0.00007 -0.00004 -0.00005 0.00003 -0.00005 0.00004 -0.00007 0.00009 -0.00002 0.00005 -0.00003 0.00004 0.00001 -0.00004 -0.00013 -0.00007 0.00020 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 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0.00013 0.00008 -0.00010 0.00030 0.00012 0.00012 -0.00006 -0.00030 -0.00012 -0.00012 0.00006 -0.00031 -0.00013 -0.00008 0.00010 0.00027 -0.00001 0.00030 -0.00001 -0.00034 -0.00016 0.00004 0.00022 -0.00002 -0.00004 0.00018 0.00000 0.00007 -0.00002 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00010 -0.00001 -0.00001 0.00011 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00029 -0.00029 0.00010 -0.00013 0.00006 0.00000 0.00013 -0.00011 0.00006 -0.00011 -0.00001 0.00012 -0.00003 -0.00003 0.00006 0.00005 -0.00002 -0.00003 -0.00010 0.00010 0.00000 -0.00005 0.00000 0.00005 0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00004 -0.00041 0.00045 -0.00004 0.00040 -0.00036 -0.00004 0.00006 -0.00010 0.00005 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00005 -0.00009 0.00004 -0.00004 -0.00002 0.00006 0.00006 -0.00007 0.00001 0.00005 -0.00006 0.00001 -0.00004 -0.00002 0.00006 -0.00001 0.00005 -0.00005 -0.00001 -0.00004 0.00006 0.00079 0.00091 0.00103 -0.00056 -0.00060 0.00018 0.00011 0.00002 -0.00123 -0.00131 -0.00060 -0.00064 -0.00067 -0.00118 0.00103 -0.00008 0.00019 0.00018 0.00045 0.00004 0.00032 0.00059 0.00046 0.00035 0.00022 -0.00040 -0.00023 -0.00010 0.00007 -0.00100 0.00152 -0.00086 0.00166 -0.00021 -0.00001 -0.00036 -0.00016 -0.00002 0.00007 -0.00018 -0.00010 0.00009 0.00012 -0.00011 -0.00009 0.00002 -0.00001 -0.00007 -0.00009 -0.00010 -0.00022 -0.00007 -0.00019 0.00003 -0.00014 -0.00002 -0.00019 -0.00004 0.00006 0.00005 0.00015 0.00009 0.00015 0.00002 0.00009 0.00021 0.00004 0.00033 0.00016 0.00003 -0.00015 -0.00007 -0.00026 -0.00002 0.00013 0.00014 0.00029 -0.00018 -0.00004 -0.00024 -0.00010 -0.00025 -0.00018 -0.00008 -0.00001 -0.00018 -0.00010 0.00000 0.00009 0.00016 0.00009 0.00001 -0.00006 0.00026 0.00017 0.00012 0.00004 0.00037 0.00002 0.00041 0.00002 -0.00057 0.00022 0.00000 0.00024 0.00000 -0.00004 0.00013 0.00004 0.00007 -0.00001 0.00004 0.00001 -0.00001 0.00002 0.00001 0.00010 0.00001 0.00000 0.00012 0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00022 -0.00022 0.00006 -0.00018 0.00010 -0.00004 0.00018 -0.00018 0.00015 -0.00013 0.00003 0.00009 0.00001 -0.00002 0.00001 -0.00009 -0.00008 0.00017 -0.00009 0.00006 0.00002 -0.00004 -0.00001 0.00005 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00027 0.00033 -0.00005 0.00028 -0.00022 -0.00005 0.00005 -0.00011 0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00005 -0.00010 0.00005 -0.00004 -0.00002 0.00005 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00002 -0.00003 -0.00002 0.00006 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00004 0.00030 0.00045 0.00068 -0.00033 -0.00020 0.00080 0.00070 0.00051 -0.00186 -0.00177 -0.00070 -0.00076 -0.00079 -0.00138 0.00121 -0.00015 0.00018 0.00026 0.00059 0.00005 0.00038 0.00069 0.00055 0.00040 0.00026 -0.00047 -0.00028 -0.00011 0.00008 -0.00118 0.00179 -0.00102 0.00195 -0.00025 -0.00001 -0.00043 -0.00019 -0.00002 0.00008 -0.00022 -0.00012 0.00011 0.00014 -0.00013 -0.00010 0.00002 -0.00001 -0.00008 -0.00011 0.00000 -0.00008 -0.00015 -0.00022 -0.00006 -0.00016 0.00006 -0.00004 0.00005 0.00009 -0.00004 0.00000 0.00000 0.00000 0.00010 0.00010 0.00008 0.00014 0.00016 0.00022 -0.00007 -0.00007 -0.00011 -0.00011 0.00008 0.00005 0.00019 0.00015 -0.00005 -0.00015 -0.00005 -0.00015 0.00006 -0.00005 0.00000 -0.00011 0.00012 0.00002 0.00012 0.00003 -0.00014 -0.00003 -0.00011 0.00000 -0.00006 0.00004 0.00004 0.00014 3.61212 3.48983 3.61217 3.48983 2.79589 2.73817 2.34208 2.85061 2.66736 2.65624 2.80006 2.66200 2.67422 2.06854 2.66836 2.06845 2.68591 2.07071 2.06948 2.67369 2.67335 2.67334 2.67370 2.67250 2.06758 2.67179 2.06871 2.67179 2.06870 2.67249 2.06758 2.67354 2.06970 2.67342 2.07025 2.67342 2.07025 2.67354 2.06970 2.07070 2.07070 1.73442 1.73441 1.91996 1.79473 1.92150 1.99987 1.92155 1.99973 1.82804 1.90600 2.27105 2.10613 1.90866 2.12784 2.24669 2.11989 1.86212 2.30118 2.05803 2.10757 2.11759 2.05406 2.10178 2.12735 2.11688 2.08540 2.08091 2.10344 2.09362 2.08613 2.09225 2.08186 2.10808 2.08182 2.09228 2.10808 2.08264 2.09035 2.11019 2.08591 2.08999 2.10728 2.08591 2.08999 2.10728 2.08264 2.09035 2.11019 2.09874 2.08563 2.09881 2.09587 2.08956 2.09775 2.09587 2.08956 2.09775 2.09874 2.08563 2.09881 2.09504 2.09389 2.09425 2.09504 2.09425 2.09389 3.12460 -1.11141 0.94332 1.36463 -1.82464 -3.12449 1.11157 -0.94312 1.82364 -1.36566 2.15794 -2.15855 -0.00037 3.14092 0.00058 -2.10715 1.03463 2.10714 -1.03426 0.00000 -3.14140 0.00036 -3.14129 -3.14141 0.00013 3.14132 -0.00017 -0.00006 -3.14155 -0.00058 -3.14074 3.14107 0.00092 -0.00012 3.14159 3.14140 -0.00008 -0.00001 -3.14155 3.14148 -0.00006 0.00005 -3.14153 3.14153 -0.00005 0.00001 3.14159 3.14156 -0.00005 3.10075 -0.04244 0.00756 -3.13562 -3.08954 0.04932 0.00393 -3.14040 3.08953 -0.04937 -0.00391 3.14037 -3.10075 0.04242 -0.00760 3.13557 -0.01256 3.13402 3.13065 -0.00596 0.01049 -3.13534 -3.13382 0.00353 -0.01048 3.13533 3.13387 -0.00350 0.01258 -3.13401 -3.13061 0.00598 0.00609 -3.13325 -3.14052 0.00332 -0.00555 3.13830 3.14031 0.00097 0.00553 -3.13831 -3.14030 -0.00096 -0.00609 3.13324 3.14054 -0.00331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000016 0.006191 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.782752e-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 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 5 6 6 7 7 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 5 13 5 14 5 8 8 6 7 9 8 10 11 25 12 26 12 27 28 15 17 16 18 19 29 20 30 21 31 22 32 23 33 24 34 23 35 24 36 37 38 1.9113 1.8467 1.9113 1.8467 1.4798 1.4489 1.2394 1.5084 1.4115 1.4056 1.4817 1.4086 1.4151 1.0946 1.412 1.0946 1.4213 1.0958 1.0951 1.4148 1.4147 1.4147 1.4148 1.4142 1.0941 1.4139 1.0947 1.4139 1.0947 1.4142 1.0941 1.4148 1.0952 1.4147 1.0955 1.4147 1.0955 1.4148 1.0952 1.0958 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 1 1 1 2 2 3 5 5 7 6 6 8 3 3 4 6 6 11 7 7 12 9 9 12 10 10 11 1 1 15 2 2 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 24 24 24 13 14 8 2 3 6 3 6 6 7 9 9 8 10 10 4 7 7 11 25 25 12 26 26 12 27 27 11 28 28 15 17 17 16 18 18 19 29 29 20 30 30 21 31 31 22 32 32 23 33 33 24 34 34 23 35 35 24 36 36 21 37 37 22 38 38 99.3871 99.387 110.0026 102.8405 110.088 114.5862 110.0865 114.5867 104.7303 109.2129 130.1199 120.6672 109.3578 121.9173 128.7249 121.4655 106.6964 131.8381 117.9213 120.7512 121.3276 117.691 120.4236 121.8854 121.2862 119.4859 119.228 120.5171 119.9549 119.528 119.8928 119.2626 120.7869 119.2637 119.8917 120.7869 119.3237 119.7742 120.9021 119.5139 119.7513 120.7346 119.5139 119.751 120.7349 119.3238 119.7739 120.9023 120.2507 119.4988 120.2499 120.0819 119.7263 120.1914 120.0819 119.7264 120.1913 120.2507 119.4989 120.2498 120.0377 119.969 119.9932 120.0377 119.9932 119.9689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 13 5 5 14 14 14 5 5 8 8 8 5 5 1 1 2 2 3 3 5 5 9 9 5 5 7 7 6 6 10 10 6 6 8 8 6 6 25 25 7 7 26 26 9 9 27 27 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 13 13 29 29 14 14 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 17 17 35 35 18 18 36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 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 22 22 22 5 5 5 13 13 5 5 5 14 14 5 5 5 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 2 3 6 15 17 1 3 6 16 18 1 2 6 4 7 7 9 7 9 7 9 8 10 8 10 11 25 11 25 3 4 3 4 12 26 12 26 12 27 12 27 11 28 11 28 10 28 10 28 19 29 19 29 21 31 21 31 20 30 20 30 22 32 22 32 23 33 23 33 24 34 24 34 23 35 23 35 24 36 24 36 21 37 21 37 22 38 22 38 19 37 19 37 20 38 20 179.0096 -63.705 54.0092 78.2066 -104.5327 -179.0658 63.6477 -54.0658 104.594 -78.1448 123.6811 -123.6322 0.0243 180.0407 -0.0359 -120.7223 59.2701 120.7152 -59.2924 -0.0028 -180.0104 -0.0192 -180.0141 -180.0125 -0.0073 180.0115 0.0062 0.0031 -180.0021 0.034 -180.0537 180.0284 -0.0593 0.0073 180.0002 180.0135 0.0064 0.0006 -180.0023 180.006 0.0031 -0.0034 -180.0043 180.0038 0.0029 -0.0005 180.0004 180.0024 0.0033 177.66 -2.4272 0.4417 -179.6454 -177.0142 2.835 0.2214 -179.9294 177.0142 -2.8339 -0.2218 179.9302 -177.6598 2.4307 -0.4411 179.6494 -0.7242 179.558 179.364 -0.3539 0.6051 -179.6378 -179.5484 0.2088 -0.6053 179.6383 179.547 -0.2095 0.7239 -179.5571 -179.3676 0.3513 0.3455 -179.519 -179.9388 0.1967 -0.3247 179.8102 179.9193 0.0542 0.3253 -179.8102 -179.9194 -0.055 -0.3459 179.5193 179.9373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.3427999999997 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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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74104 1.22735 0.97788 1.00706 1.07586 0.84639 1.78765 1.81138 1.79769 0.21255 0.20849 0.21103 0.56337 0.87154 0.69186 0.20116 0.86898 0.52428 0.74104 1.22735 0.97787 1.00706 1.07586 0.84637 1.78765 1.81138 1.79770 0.21255 0.20848 0.21102 0.56345 0.87154 0.69196 0.20096 0.86872 0.52433 1.13234 0.85926 0.94729 0.88332 1.25813 1.21257 0.97293 0.43471 0.36240 0.06139 1.13248 0.85918 0.97608 0.84185 1.01578 1.30606 1.07545 0.35511 0.41690 0.21307 1.17447 0.81377 0.69214 1.03869 0.86997 0.87903 0.77764 0.24934 0.17579 0.16700 1.17429 0.81366 0.75750 0.29601 0.78077 0.91447 0.93675 0.20778 -0.23145 -0.19106 1.17422 0.81373 0.75639 0.43594 0.80534 0.93253 0.93358 0.21497 0.00979 -0.16180 1.17446 0.81381 0.80430 0.16344 0.75738 0.90054 0.85906 0.14148 0.18851 0.04791 1.17433 0.81398 0.75189 0.54066 0.76008 0.92064 0.96076 0.21994 0.01779 0.23578 1.17435 0.81394 0.75458 0.55787 0.74156 0.92411 0.96783 0.20735 0.06388 0.18431 1.17440 0.81411 0.75881 0.51541 0.74499 0.94203 0.92833 0.24185 0.11089 -0.00810 1.17439 0.81412 0.75672 0.52335 0.75356 0.94485 0.92327 0.24115 0.10505 -0.01681 1.17433 0.81395 0.74136 0.58116 0.83994 0.93595 0.84444 0.15173 0.06292 0.09469 1.17433 0.81395 0.74137 0.58116 0.83993 0.93593 0.84447 0.15164 0.06299 0.09471 1.17440 0.81400 0.75995 0.51312 0.84337 0.94029 0.83682 0.08180 0.21761 0.04821 1.17439 0.81398 0.75932 0.50239 0.84321 0.91888 0.86138 0.05204 0.11164 0.16328 1.17439 0.81398 0.75931 0.50238 0.84316 0.91893 0.86143 0.05195 0.11168 0.16315 1.17440 0.81400 0.75993 0.51321 0.84342 0.94028 0.83680 0.08177 0.21753 0.04831 1.17438 0.81412 0.75832 0.50213 0.84235 0.92514 0.85793 0.11227 0.06451 0.15977 1.17438 0.81411 0.75712 0.50345 0.84611 0.93273 0.84827 0.12839 0.14000 0.07826 1.17438 0.81411 0.75711 0.50366 0.84602 0.93263 0.84822 0.12857 0.14006 0.07829 1.17438 0.81412 0.75833 0.50221 0.84236 0.92509 0.85786 0.11229 0.06455 0.15990 1.17440 0.81413 0.75879 0.51998 0.85275 0.91071 0.85631 0.18731 -0.01294 0.16615 1.17440 0.81413 0.75880 0.51994 0.85279 0.91072 0.85631 0.18732 -0.01296 0.16611 0.51768 0.20759 0.51576 0.20822 0.51901 0.24118 0.51917 0.24090 0.51559 0.21358 0.51777 0.22396 0.51778 0.22397 0.51554 0.21369 0.51886 0.24038 0.51964 0.24306 0.51964 0.24309 0.51890 0.24027 0.51976 0.24196 0.51976 0.24195 0.0028 4.4889 -0.3551 4.5029 -133.4991 -138.4191 -159.1344 -0.0096 -0.0050 3.1092 10.1851 5.2651 -15.4502 -0.0096 -0.0050 3.1092 0.0967 71.1821 -80.5090 -0.0151 16.5001 -97.5820 -0.0099 40.5182 -36.7238 -0.0165 -6367.9667 -1856.8419 -1684.4453 0.0365 -0.0766 -0.0970 115.3794 0.0140 74.9887 -1356.1810 -1329.7428 -589.4879 107.5849 -0.0327 -0.0097 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 0 336.3427999999997 AuxInfo=1/0/N:23,24,19,21,20,22,12,11,15,17,16,18,10,9,13,14,7,6,8,5,4,3,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:38SSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2s3;s5;s6;s3s4s7;s6;s7;s9;s10s11;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.988217 0.000000 2.790270 2.790252 0.000000 4.878655 4.878674 2.347317 0.000000 1.911253 1.911261 1.479822 3.572328 0.000000 2.885635 2.885650 2.366453 3.576711 1.508350 0.000000 3.850473 3.850422 2.351177 2.486195 2.380907 1.411505 0.000000 3.835726 3.835259 1.448861 1.239378 2.399140 2.360957 1.481664 0.000000 3.544935 3.545127 3.750574 4.864689 2.642619 1.405646 2.447885 3.695730 0.000000 5.078682 5.078809 3.729285 3.194417 3.728387 2.465576 1.408649 2.605950 2.873231 0.000000 4.830590 4.830856 4.721199 5.249385 3.875740 2.416859 2.788453 4.253685 1.415103 2.460116 0.000000 5.470333 5.470566 4.718112 4.576476 4.299666 2.811555 2.413853 3.839306 2.472186 1.412012 1.421328 0.000000 1.846726 4.531724 3.226462 4.562094 2.866122 3.213963 3.693523 3.719278 3.868645 4.660392 4.780073 5.121825 0.000000 4.531733 1.846726 3.225734 4.561411 2.866126 3.214599 3.693678 3.717900 3.870136 4.661168 4.781824 5.123258 5.731233 0.000000 2.831315 5.229364 3.236762 4.063362 3.509241 3.967519 4.000735 3.577368 4.893790 4.947261 5.679791 5.706984 1.414803 6.250690 0.000000 5.416018 2.822383 4.380263 5.468399 3.791308 3.653791 4.171769 4.602446 3.837584 4.798118 4.485231 4.925019 6.555793 1.414673 7.231508 0.000000 2.822366 5.415112 4.380511 5.468820 3.790655 3.652264 4.170935 4.603396 3.834736 4.796513 4.481976 4.922370 1.414670 6.555038 2.460053 7.148929 0.000000 5.228437 2.831298 3.235067 4.061748 3.508531 3.967532 4.000290 3.574970 4.894732 4.947630 5.681149 5.708103 6.249892 1.414800 6.467104 2.460052 7.230127 0.000000 4.146803 6.557951 4.395577 4.608650 4.750980 4.910335 4.694810 4.366642 5.709666 5.327617 6.227921 6.061991 2.441616 7.447206 1.414222 8.352564 2.831574 7.605872 0.000000 6.711504 4.141513 5.297391 5.889843 4.968039 4.671190 4.852537 5.245577 4.849063 5.204111 5.179203 5.350001 7.711175 2.443560 8.270625 1.413860 8.289500 2.835393 9.306487 0.000000 4.141501 6.710776 5.297954 5.890684 4.967547 4.669655 4.851699 5.246930 4.845966 5.202179 5.175283 5.346654 2.443558 7.710537 2.835393 8.289507 1.413860 8.269416 2.450851 9.332429 0.000000 6.557216 4.146790 4.393906 4.606664 4.750454 4.910673 4.694563 4.364065 5.711190 5.328408 6.230075 6.063847 7.446539 2.441613 7.605881 2.831573 8.351368 1.414220 8.635913 2.450851 9.305413 0.000000 4.665687 7.201804 5.303363 5.508959 5.363572 5.212719 5.083100 5.143110 5.692689 5.451511 6.008320 5.899887 2.819914 8.104138 2.453063 8.832594 2.450613 8.435004 1.414765 9.798103 1.414697 9.432797 0.000000 7.201810 4.665685 5.302214 5.507443 5.363566 5.213722 5.083448 5.141067 5.695132 5.453041 6.011601 5.902773 8.104137 2.819913 8.435605 2.450612 8.832026 2.453062 9.433331 1.414696 9.797594 1.414765 10.072026 0.000000 3.442246 3.442529 4.294957 5.754592 2.944997 2.178878 3.442957 4.538712 1.094626 3.967853 2.193507 3.468761 4.088824 4.090564 5.297881 3.987627 3.984413 5.299063 6.207096 5.146898 5.143447 6.208900 6.144926 6.147684 0.000000 5.918438 5.918513 4.245867 3.045688 4.555702 3.453643 2.178060 2.897600 3.967620 1.094571 3.463184 2.196508 5.339723 5.340174 5.371995 5.518852 5.517771 5.372054 5.565774 5.721502 5.720192 5.566113 5.740344 5.741301 5.062211 0.000000 5.571782 5.572123 5.760672 6.339990 4.798562 3.412878 3.884137 5.348379 2.174782 3.444925 1.095765 2.177573 5.549336 5.551409 6.554297 5.049810 5.046035 6.556056 7.046319 5.692174 5.687465 7.049052 6.663657 6.667694 2.523647 4.362330 0.000000 6.526419 6.526684 5.753942 5.344163 5.393696 3.906498 3.413654 4.763946 3.455891 2.176526 2.180300 1.095116 6.059530 6.061078 6.593701 5.723265 5.720482 6.595039 6.785740 5.962268 5.958567 6.787945 6.490129 6.493458 4.364275 2.537075 2.496103 0.000000 2.951726 4.972206 2.823139 3.720909 3.433809 4.203094 4.172156 3.381115 5.326818 5.273558 6.216485 6.198486 2.176258 5.952743 1.094105 7.083577 3.446935 5.985959 2.187783 8.088791 3.929418 7.143872 3.449544 8.114378 5.736075 5.633344 7.163176 7.133489 0.000000 5.310537 2.936568 4.829589 6.119569 3.924365 3.660503 4.452250 5.118934 3.469177 5.017053 4.138608 4.863821 6.502246 2.176381 7.365532 1.094695 6.929682 3.447352 8.484425 2.186172 8.117962 3.926205 8.823459 3.447157 3.371865 5.871962 4.516551 5.644138 7.345230 0.000000 2.936535 5.308899 4.829300 6.119498 3.923236 3.658557 4.451054 5.119252 3.465778 5.015241 4.134971 4.860993 2.176376 6.500885 3.447351 6.929113 1.094696 7.363646 3.926207 8.117463 2.186176 8.482781 3.447161 8.822436 3.367884 5.870667 4.512353 5.641247 4.343442 6.548980 0.000000 4.970452 2.951693 2.820810 3.718925 3.432496 4.202410 4.171134 3.378353 5.326891 5.273247 6.216902 6.198747 5.951225 2.176251 5.985272 3.446932 7.081586 1.094105 7.143272 3.929418 8.087032 2.187784 8.113226 3.449544 5.736364 5.632850 7.163923 7.133957 5.354874 4.343440 7.342785 0.000000 5.004758 7.249235 4.861304 4.705389 5.478013 5.704542 5.300711 4.743790 6.617297 5.892532 7.091199 6.771348 3.432989 8.032976 2.173694 9.011808 3.926801 8.014620 1.095236 9.886866 3.444740 8.981347 2.182268 9.871497 7.180497 5.953085 7.954503 7.447148 2.515472 9.246146 5.021415 7.456449 0.000000 7.496090 4.997792 6.259275 6.786447 5.811387 5.337446 5.549126 6.126902 5.259271 5.694680 5.389467 5.606418 8.465504 3.436102 9.110411 2.176066 8.910261 3.930911 10.102529 1.095525 9.932737 3.444625 10.485599 2.181818 5.494216 6.211470 5.713175 6.068407 9.010381 2.516566 8.644162 5.024917 10.725793 0.000000 4.997775 7.494935 6.259596 6.787084 5.810638 5.335585 5.547983 6.127965 5.255647 5.692351 5.384793 5.602425 3.436100 8.464469 3.930911 8.909835 2.176066 9.108887 3.444625 9.932346 1.095524 10.101152 2.181818 10.484750 5.490171 6.209812 5.707445 6.063921 5.024918 8.644189 2.516571 9.008367 4.351950 10.442641 0.000000 7.248047 5.004740 4.859289 4.702869 5.477200 5.704558 5.300140 4.740847 6.618470 5.893000 7.093011 6.772890 8.031872 3.432986 8.014141 3.926800 9.010262 2.173693 8.980905 3.444739 9.885451 1.095236 9.870580 2.182267 7.181961 5.953119 7.956919 7.449088 7.456508 5.021413 9.244210 2.515474 9.201237 4.351950 10.724120 0.000000 5.761303 8.266594 6.269334 6.192994 6.407098 6.165981 5.905990 5.971121 6.594632 6.093966 6.749784 6.515623 3.915673 9.095974 3.444731 9.794751 3.443041 9.376555 2.179688 10.701137 2.179887 10.310760 1.095760 10.938758 7.088065 6.243920 7.348880 6.966923 4.355357 9.797220 4.353709 9.051940 2.513885 11.364003 2.513393 10.701635 0.000000 8.266598 5.761302 6.268127 6.191314 6.407089 6.167028 5.906366 5.969008 6.597220 6.095633 6.753358 6.518813 9.095971 3.915672 9.377097 3.443040 9.794234 3.444729 10.311249 2.179887 10.700667 2.179688 10.938755 1.095760 7.090997 6.244989 7.353355 6.970705 9.052983 4.353705 9.796290 4.355357 10.702484 2.513393 11.363213 2.513883 11.760861 0.000000 0.3922234 0.1559873 0.1483081 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= 275 275 275 275 275 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82354 LenC2= 14184 LenP2D= 44112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.29D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 273 274 274 275 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1715.29304648939 -1714.93364506891 0.359401420484 -1715.46269511233 -0.529050043424 -1715.59287562131 -0.130180508976 -1715.68113078334 -0.088255162035 -1715.69915176264 -0.018020979297 -1715.70111426737 -0.001962504727 -1715.70149575465 -0.000381487282 -1715.70154318252 -0.000047427875 -1715.70146713873 0.000076043791 -1715.70147067484 -0.000003536104 -1715.70146914639 0.000001528445 -1715.70147186617 -0.000002719776 -1715.70147211637 -0.000000250200 -1715.70147212688 -0.000000010516 -1715.70147212732 -0.000000000439 -1715.70147212732 -0.000000000001 -1715.70147212739 -0.000000000067 -1715.70147213 18 1.710666068216e+03 -8.705510079313e+03 2.943174989239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264002 IEndB= 264002 NGot= 402653184 MDV= 402486763 LenX= 402486763 LenY= 402405666 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. 1.11186981e-03 1.76606025e+00 -1.39718741e-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 16 16 8 8 6 6 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 -0.001996662 -0.018763293 0.040504245 0.002077551 -0.018814886 0.040535292 0.000093118 -0.055564637 0.008430850 0.000027973 -0.026229490 -0.041797411 -0.000206512 0.018702058 -0.023708530 0.000009102 0.012719249 0.007536851 0.000056063 0.004920874 -0.005844358 -0.000068577 0.032105313 0.006403691 0.000040956 0.003080235 0.014914320 0.000002206 0.008907617 -0.009924847 0.000008716 0.006030747 0.003525963 -0.000016692 0.011269395 -0.004644348 0.003550658 0.002734603 -0.003001526 -0.003535935 0.002979098 -0.002952190 0.002015164 -0.016536039 -0.003626167 0.002170821 0.015002973 0.005959563 -0.002348149 0.015158334 0.005884258 -0.001997383 -0.016688635 -0.003709230 -0.004877717 -0.007421181 -0.006595692 0.005631456 0.009539196 -0.000669146 -0.005654839 0.009323510 -0.000784304 0.004929602 -0.007156666 -0.006540720 -0.008944517 0.002788740 -0.008759919 0.008965957 0.002377333 -0.008943633 -0.000009192 -0.001315011 0.007093834 0.000008939 -0.002767635 -0.007149074 -0.000013824 0.005220955 0.003230989 0.000003709 0.005683843 -0.002718347 0.004690406 -0.003022854 0.002303755 -0.004122640 0.002004513 0.004418990 0.004127456 0.002001575 0.004410310 -0.004646744 -0.002950706 0.002294270 -0.001258304 -0.004777500 -0.003513547 0.002292068 0.005896216 0.000091686 -0.002289637 0.005897670 0.000094227 0.001276509 -0.004827820 -0.003554208 -0.004729999 0.001245611 -0.004597441 0.004738893 0.001246692 -0.004598453 0.055564637 0.011486241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1715.72820285508 -1715.72823585732 -0.000033002231 -1715.72823183460 0.000004022714 -1715.72823650774 -0.000004673138 -1715.72823665113 -0.000000143390 -1715.72823666428 -0.000000013152 -1715.72823666750 -0.000000003215 -1715.72823666759 -0.000000000088 -1715.72823666759 -0.000000000005 -1715.72823667 9 1.708896555969e+03 -8.585432498829e+03 2.884263587965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264002 IEndB= 264002 NGot= 402653184 MDV= 402486763 LenX= 402486763 LenY= 402405666 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.098070 -88.098058 -18.812295 -18.771275 -10.035746 -10.029563 -9.946387 -9.944812 -9.944804 -9.940466 -9.936051 -9.935975 -9.934109 -9.932836 -9.920604 -9.920596 -9.918662 -9.918651 -9.918354 -9.918343 -9.917134 -9.917117 -9.916574 -9.916561 -7.698870 -7.698853 -5.722629 -5.722618 -5.717779 -5.717766 -5.707162 -5.707150 -1.011671 -0.952510 -0.811421 -0.792607 -0.791319 -0.750887 -0.720101 -0.715674 -0.705596 -0.686130 -0.686103 -0.677377 -0.637973 -0.607007 -0.596120 -0.562261 -0.556345 -0.555661 -0.540512 -0.535166 -0.522314 -0.479430 -0.466985 -0.466206 -0.443984 -0.437166 -0.430359 -0.419271 -0.412977 -0.412323 -0.409777 -0.407705 -0.397502 -0.384670 -0.384535 -0.383670 -0.369916 -0.354036 -0.352542 -0.344473 -0.343525 -0.335866 -0.329636 -0.329366 -0.323535 -0.314069 -0.312918 -0.296067 -0.295404 -0.270730 -0.254077 -0.249343 -0.247938 -0.237496 -0.236484 -0.235853 -0.232060 -0.217940 -0.202203 -0.101397 -0.074690 -0.069835 -0.050167 -0.049244 -0.046949 -0.012118 -0.010697 0.001122 0.023812 0.051457 0.058236 0.088534 0.088765 0.090567 0.104045 0.104272 0.106796 0.114333 0.118607 0.121364 0.125019 0.126487 0.132101 0.133401 0.133497 0.139003 0.146174 0.156928 0.157641 0.172988 0.184528 0.198561 0.205057 0.206253 0.209641 0.216898 0.218080 0.232065 0.234519 0.248346 0.251943 0.254918 0.260607 0.263231 0.267093 0.273054 0.288443 0.295692 0.301535 0.308855 0.312101 0.315553 0.318533 0.328433 0.334302 0.334982 0.344259 0.345581 0.347750 0.351283 0.355790 0.359694 0.362687 0.365862 0.370586 0.375907 0.376712 0.379821 0.386421 0.391737 0.396396 0.399318 0.403279 0.404029 0.421423 0.422544 0.423809 0.430580 0.431711 0.440764 0.441124 0.444203 0.451040 0.458707 0.471129 0.472410 0.478058 0.512621 0.514097 0.523321 0.531199 0.534234 0.542801 0.562361 0.568974 0.583996 0.584220 0.593434 0.596948 0.605697 0.608048 0.611068 0.611500 0.626753 0.636623 0.639171 0.646105 0.661279 0.671230 0.687051 0.694267 0.697007 0.717239 0.726903 0.745334 0.746248 0.769935 0.787585 0.807229 0.820692 0.825236 0.853056 0.874908 0.888843 0.890934 0.901720 0.906586 0.911083 0.917717 0.923566 0.927274 0.934766 0.959608 0.961363 0.991698 0.996410 1.018034 1.018444 1.038578 1.054358 1.062856 1.114055 1.116077 1.124392 1.145900 1.154042 1.175471 1.187826 1.205021 1.240113 1.246025 1.266490 1.312180 1.313331 1.342133 1.467632 1.486799 1.505056 1.664911 1.758298 5.139646 5.140721 5.163171 5.175074 5.254233 5.259409 7.446032 7.508260 22.253676 22.294742 22.298790 22.471628 22.507634 22.524604 22.535540 22.542749 22.542919 22.561067 22.581611 22.631394 22.636885 22.651887 22.654252 22.662155 22.688769 22.761973 22.763126 22.780563 41.514888 41.553345 191.698614 191.764329 121.096008 121.096014 29.115445 29.116668 15.955544 15.960511 15.951918 15.955825 15.955935 15.951183 15.956173 15.954551 15.954518 15.956147 15.955093 15.955095 15.956156 15.956155 15.956122 15.956124 15.955025 15.955037 15.955972 15.955971 18.393071 18.393087 17.452768 17.452756 17.460032 17.460093 17.474136 17.474140 2.440130 2.704905 1.596802 1.551704 1.520342 1.835165 1.709467 1.816288 1.693527 1.615452 1.616500 1.711620 2.056238 2.005384 1.628003 1.607153 1.466146 1.481617 1.695829 1.588431 1.383878 1.178077 1.092995 1.584590 1.522832 1.441056 1.395532 1.450905 1.363803 1.374299 1.283947 1.372515 1.376237 1.179507 1.420118 2.041493 1.524918 1.507325 1.437831 1.387167 1.163803 1.292498 1.500866 1.175296 2.133850 1.360464 1.472512 1.736993 1.803977 2.021217 1.284432 1.420659 1.654718 1.258629 1.165340 1.849322 1.447844 1.955384 1.997471 1.857153 1.524476 1.629576 1.469135 1.380925 1.410751 2.060506 1.868400 2.418031 2.205559 2.255219 2.500476 1.708989 1.331919 1.671091 1.573775 1.863915 1.606505 1.465919 1.198624 1.187104 1.243714 1.266754 1.626423 1.383429 1.178111 1.183973 1.375562 1.543185 1.374329 1.436051 1.444077 1.625563 1.299336 0.976393 1.102256 1.082391 1.224404 1.399319 1.359808 1.305915 1.354819 1.243325 1.346939 1.246435 1.521145 1.300969 1.790178 1.772948 1.366018 1.625119 1.705545 1.357430 1.603747 1.485370 1.457708 1.846466 1.853057 1.705558 1.590148 1.997646 1.869950 1.591219 1.573726 1.612127 1.528700 1.686189 1.586229 1.930276 1.649126 1.806038 2.134346 1.810311 1.834732 1.770511 2.051395 1.719948 2.123151 2.490785 2.009119 1.676227 2.176908 1.854382 2.393521 1.969259 2.430701 2.233566 1.844724 2.030171 1.964621 2.108128 2.095920 2.202553 2.694008 2.172411 2.467781 2.288800 2.481394 2.453997 2.698686 1.915071 3.114805 2.355233 3.096098 2.446989 2.354630 2.177048 1.984282 2.191373 2.523396 2.020545 1.812884 2.583958 2.297823 2.890439 2.800881 2.791963 2.653495 2.605327 2.740220 2.660230 2.527388 2.516509 2.815139 2.792561 2.849451 2.766879 2.924471 2.913042 2.912192 2.868938 2.922845 2.947114 2.916018 2.950836 2.904634 3.059707 3.074665 3.014143 3.012944 3.123674 2.976859 2.726670 2.798174 2.759791 2.901196 2.544751 3.206993 2.659186 2.877927 2.766114 2.694568 3.337742 2.670498 2.805705 2.820038 2.899686 2.911722 2.924607 5.188758 5.415137 13.878056 13.890812 13.834608 13.831915 13.885328 13.865294 29.760264 29.787630 57.409789 57.405315 57.406267 57.404934 57.406814 57.406487 57.404045 57.405590 57.406795 57.402024 57.398565 57.392893 57.393388 57.395087 57.394691 57.397680 57.395307 57.381298 57.382017 57.389567 105.846766 105.839115 495.258671 495.330708 1.708896555969D+03 PT7005.500S 2017-07-12T16:13:00.000+02:00 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 S S O O C C 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 0.374443 0.374698 -0.124363 -0.191956 -0.837853 0.541268 0.085315 0.149113 -0.395836 -0.389784 -0.222726 -0.219652 -0.240474 -0.240475 -0.229561 -0.200506 -0.200346 -0.229639 -0.210930 -0.222818 -0.223042 -0.211085 -0.227590 -0.227540 0.274726 0.276020 0.239806 0.239926 0.270821 0.258268 0.258258 0.270770 0.240763 0.237303 0.237270 0.240830 0.238288 0.238291 0.00000 -10.02956 -9.94639 -9.94481 -9.94480 -9.94047 -9.93605 -9.93598 -9.93411 -9.93284 -9.92060 -9.92060 -9.91866 -9.91865 -9.91835 -9.91834 -9.91713 -9.91712 -9.91657 -9.91656 -7.69887 -7.69885 -5.72263 -5.72262 -5.71778 -5.71777 -5.70716 -5.70715 -1.01167 -0.95251 -0.81142 -0.79261 -0.79132 -0.75089 -0.72010 -0.71567 -0.70560 -0.68613 -0.68610 -0.67738 -0.63797 -0.60701 -0.59612 -0.56226 -0.55634 -0.55566 -0.54051 -0.53517 -0.52231 -0.47943 -0.46698 -0.46621 -0.44398 -0.43717 -0.43036 -0.41927 -0.41298 -0.41232 -0.40978 -0.40771 -0.39750 -0.38467 -0.38454 -0.38367 -0.36992 -0.35404 -0.35254 -0.34447 -0.34352 -0.33587 -0.32964 -0.32937 -0.32353 -0.31407 -0.31292 -0.29607 -0.29540 -0.27073 -0.25408 -0.24934 -0.24794 -0.23750 -0.23648 -0.23585 -0.23206 -0.21794 -0.20220 -0.10140 -0.07469 -0.06983 -0.05017 -0.04924 -0.04695 -0.01212 -0.01070 0.00112 0.02381 0.05146 0.05824 0.08853 0.08876 0.09057 0.10405 0.10427 0.10680 0.11433 0.11861 0.12136 0.12502 0.12649 0.13210 0.13340 0.13350 0.13900 0.14617 0.15693 0.15764 0.17299 0.18453 0.19856 0.20506 0.20625 0.20964 0.21690 0.21808 0.23207 0.23452 0.24835 0.25194 0.25492 0.26061 0.26323 0.26709 0.27305 0.28844 0.29569 0.30153 0.30886 0.31210 0.31555 0.31853 0.32843 0.33430 0.33498 0.34426 0.34558 0.34775 0.35128 0.35579 0.35969 0.36269 0.36586 0.37059 0.37591 0.37671 0.37982 0.38642 0.39174 0.39640 0.39932 0.40328 0.40403 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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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74109 1.22727 0.97882 1.00676 1.08352 0.84894 1.78711 1.81040 1.79668 0.21284 0.20898 0.21147 0.55241 0.85401 0.67383 0.25254 0.88183 0.56049 0.74109 1.22727 0.97882 1.00676 1.08351 0.84894 1.78711 1.81040 1.79667 0.21284 0.20897 0.21147 0.55241 0.85413 0.67371 0.25259 0.88203 0.56030 1.13252 0.85911 0.95866 0.91118 1.25652 1.16469 0.95860 0.45327 0.36308 0.10849 1.13255 0.85911 0.98097 0.85096 1.01301 1.26874 1.08915 0.36084 0.38917 0.24376 1.17465 0.81379 0.69582 1.03153 0.82331 0.84451 0.77196 0.25116 0.18308 0.14264 1.17436 0.81374 0.75633 0.37132 0.77456 0.90767 0.91624 0.18796 -0.23954 -0.23649 1.17430 0.81382 0.75241 0.47449 0.80436 0.90621 0.92139 0.22842 -0.00743 -0.19193 1.17463 0.81378 0.80347 0.24966 0.73528 0.88670 0.82270 0.15435 0.18307 0.06297 1.17437 0.81401 0.75277 0.56251 0.75353 0.90912 0.95427 0.22357 0.03520 0.21518 1.17440 0.81399 0.75513 0.57004 0.73720 0.91082 0.95825 0.21397 0.05727 0.17813 1.17444 0.81414 0.75975 0.52742 0.73738 0.93793 0.91788 0.24032 0.11768 -0.01940 1.17442 0.81416 0.75705 0.53392 0.74959 0.93510 0.91606 0.24085 0.09434 0.00036 1.17444 0.81400 0.74126 0.60067 0.82251 0.89784 0.84428 0.14613 0.08135 0.09296 1.17444 0.81400 0.74126 0.60069 0.82252 0.89783 0.84428 0.14605 0.08139 0.09296 1.17443 0.81404 0.75933 0.53271 0.85439 0.90325 0.84178 0.07529 0.22397 0.03899 1.17443 0.81405 0.75831 0.52774 0.85216 0.87698 0.87103 0.03153 0.11511 0.20365 1.17443 0.81405 0.75831 0.52770 0.85213 0.87701 0.87103 0.03146 0.11501 0.20364 1.17443 0.81404 0.75932 0.53269 0.85443 0.90321 0.84180 0.07522 0.22397 0.03895 1.17443 0.81415 0.75789 0.51788 0.84784 0.88564 0.86814 0.08119 0.08032 0.18249 1.17442 0.81416 0.75712 0.51612 0.85604 0.89594 0.85081 0.12332 0.16360 0.06458 1.17442 0.81416 0.75712 0.51612 0.85602 0.89596 0.85081 0.12333 0.16362 0.06459 1.17443 0.81415 0.75789 0.51790 0.84786 0.88562 0.86814 0.08112 0.08038 0.18252 1.17443 0.81417 0.75771 0.53316 0.86587 0.87362 0.85839 0.17810 0.03879 0.13240 1.17443 0.81417 0.75771 0.53315 0.86590 0.87360 0.85839 0.17809 0.03882 0.13239 0.51212 0.21904 0.51106 0.21958 0.51478 0.25072 0.51451 0.24892 0.51090 0.21082 0.51384 0.23797 0.51384 0.23798 0.51089 0.21075 0.51463 0.24814 0.51527 0.25374 0.51527 0.25373 0.51463 0.24813 0.51527 0.25252 0.51527 0.25253 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 S S O O C C 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 0.311034 0.310968 -0.166118 -0.188261 -0.732451 0.573848 0.123965 0.113388 -0.394511 -0.369192 -0.207543 -0.215835 -0.215447 -0.215423 -0.218184 -0.224989 -0.224777 -0.218073 -0.209962 -0.216112 -0.216153 -0.210000 -0.226655 -0.226661 0.268836 0.269363 0.234500 0.236570 0.278277 0.248195 0.248176 0.278357 0.237228 0.230994 0.230997 0.237237 0.232209 0.232208 0.00000 -1.35201584e-03 2.22559174e+00 -1.80988735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0034 5.6569 -0.4600 5.6756 -133.1750 -143.9302 -156.9759 -0.0012 0.0038 3.2056 11.5187 0.7635 -12.2822 -0.0012 0.0038 3.2056 0.0140 102.3382 -74.6436 -0.0528 42.8598 -83.7993 -0.0365 51.4770 -31.8304 -0.0083 -6822.6471 -1808.9647 -1787.7057 -0.0115 -0.3186 -0.2425 128.7713 -0.3050 82.0082 -1488.2610 -1454.7286 -597.3301 156.6386 -0.0731 -0.0143 0 -1715.7282367 7.568E-9 3.505E-5 8.5638542,0.567674,-9.1315282,-0.0009209,0.0028044,2.3833017 C01 [X(C20H14O2S2)] -0.001352 2.2255917 -0.1809887 @ -0.000019168 -0.000066029 0.000039698 0.000029439 -0.000058488 0.000055167 0.000035656 0.000074072 -0.000002407 0.000063201 -0.000001967 -0.000041627 0.000009244 -0.000014685 -0.000178097 -0.000002858 0.000044515 -0.000008423 0.000052155 0.000013011 -0.000004543 -0.000172113 -0.000049949 0.000094414 -0.000008752 -0.000042394 0.000042130 0.000018587 0.000008170 -0.000003185 0.000001499 0.000014800 -0.000017696 -0.000005320 0.000006203 0.000030393 -0.000020067 0.000084424 0.000045772 0.000013974 0.000084919 0.000045157 -0.000004745 -0.000035922 -0.000040602 -0.000001657 -0.000013523 -0.000013061 -0.000003776 -0.000011451 -0.000018788 0.000010037 -0.000039194 -0.000048836 0.000007955 0.000005241 -0.000013254 -0.000009317 -0.000011038 -0.000008952 0.000010888 -0.000008785 -0.000010315 -0.000008515 0.000007765 -0.000014314 -0.000012680 -0.000004269 0.000010201 0.000014128 -0.000003735 0.000008250 0.000001995 -0.000006610 0.000000694 -0.000000482 0.000008027 0.000006482 0.000002422 -0.000002456 0.000014623 -0.000002669 0.000007367 0.000014007 0.000010812 0.000003239 -0.000005842 -0.000007222 -0.000008337 0.000008573 0.000003339 -0.000011091 0.000009023 -0.000005342 0.000001192 -0.000002659 0.000000636 0.000003111 -0.000005143 -0.000002651 -0.000000016 0.000006963 0.000002252 -0.000000121 0.000007116 -0.000000970 0.000002443 -0.000004683 0.000000904 0.000010681 0.000001758 -0.000000816 0.000010881 0.000002005 336.3427999999997 AuxInfo=1/0/N:23,24,19,21,20,22,12,11,15,17,16,18,10,9,13,14,7,6,8,5,4,3,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:38SSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2s3;s5;s6;s3s4s7;s6;s7;s9;s10s11;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000138354 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H14O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.3427999999997 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,12,11,15,17,16,18,10,9,13,14,7,6,8,5,4,3,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:38SSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2s3;s5;s6;s3s4s7;s6;s7;s9;s10s11;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19365.inp" -scrdir="/scratch/" chk=000138354-Freq.chk nprocshared=4 mem=3GB #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 000138354 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 32 32 16 16 12 12 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 31.9720718 31.9720718 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 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000192 0.000065 0.078370 0.027911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.524569e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2276.5441377470 284 656 284 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.3427999999997 AuxInfo=1/0/N:23,24,19,21,20,22,12,11,15,17,16,18,10,9,13,14,7,6,8,5,4,3,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:38SSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2s3;s5;s6;s3s4s7;s6;s7;s9;s10s11;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.988217 0.000000 2.790270 2.790251 0.000000 4.878655 4.878673 2.347317 0.000000 1.911253 1.911261 1.479822 3.572327 0.000000 2.885635 2.885649 2.366452 3.576710 1.508350 0.000000 3.850473 3.850422 2.351177 2.486194 2.380907 1.411505 0.000000 3.835726 3.835259 1.448861 1.239378 2.399140 2.360956 1.481663 0.000000 3.544935 3.545127 3.750573 4.864688 2.642619 1.405646 2.447885 3.695730 0.000000 5.078682 5.078809 3.729285 3.194417 3.728387 2.465576 1.408649 2.605950 2.873231 0.000000 4.830591 4.830855 4.721199 5.249385 3.875740 2.416860 2.788453 4.253685 1.415103 2.460116 0.000000 5.470333 5.470566 4.718112 4.576476 4.299666 2.811555 2.413853 3.839306 2.472186 1.412012 1.421328 0.000000 1.846727 4.531724 3.226463 4.562095 2.866122 3.213964 3.693524 3.719279 3.868645 4.660393 4.780074 5.121825 0.000000 4.531732 1.846726 3.225734 4.561411 2.866126 3.214598 3.693679 3.717900 3.870136 4.661168 4.781824 5.123259 5.731233 0.000000 2.831315 5.229364 3.236762 4.063362 3.509241 3.967519 4.000735 3.577368 4.893790 4.947261 5.679791 5.706984 1.414803 6.250690 0.000000 5.416018 2.822383 4.380262 5.468398 3.791308 3.653791 4.171769 4.602445 3.837585 4.798118 4.485231 4.925019 6.555793 1.414673 7.231508 0.000000 2.822366 5.415112 4.380511 5.468820 3.790655 3.652264 4.170935 4.603396 3.834736 4.796514 4.481977 4.922370 1.414670 6.555038 2.460053 7.148929 0.000000 5.228437 2.831298 3.235066 4.061748 3.508531 3.967531 4.000290 3.574969 4.894732 4.947630 5.681149 5.708102 6.249892 1.414799 6.467103 2.460052 7.230127 0.000000 4.146804 6.557951 4.395578 4.608651 4.750980 4.910336 4.694810 4.366642 5.709667 5.327618 6.227922 6.061991 2.441617 7.447206 1.414222 8.352564 2.831574 7.605873 0.000000 6.711504 4.141513 5.297390 5.889842 4.968039 4.671189 4.852538 5.245577 4.849064 5.204111 5.179202 5.350001 7.711176 2.443560 8.270625 1.413860 8.289500 2.835393 9.306488 0.000000 4.141501 6.710775 5.297954 5.890684 4.967547 4.669655 4.851699 5.246930 4.845966 5.202179 5.175284 5.346654 2.443558 7.710537 2.835394 8.289507 1.413860 8.269416 2.450852 9.332429 0.000000 6.557216 4.146790 4.393906 4.606664 4.750454 4.910673 4.694563 4.364065 5.711190 5.328407 6.230075 6.063847 7.446540 2.441613 7.605881 2.831573 8.351368 1.414220 8.635913 2.450852 9.305414 0.000000 4.665686 7.201803 5.303363 5.508958 5.363571 5.212719 5.083099 5.143110 5.692689 5.451511 6.008320 5.899887 2.819914 8.104138 2.453063 8.832594 2.450613 8.435003 1.414765 9.798103 1.414698 9.432797 0.000000 7.201810 4.665685 5.302213 5.507443 5.363566 5.213721 5.083449 5.141067 5.695133 5.453040 6.011601 5.902773 8.104137 2.819913 8.435604 2.450611 8.832026 2.453062 9.433332 1.414696 9.797594 1.414766 10.072026 0.000000 3.442246 3.442529 4.294957 5.754592 2.944997 2.178878 3.442956 4.538711 1.094626 3.967853 2.193507 3.468761 4.088824 4.090564 5.297881 3.987627 3.984413 5.299063 6.207096 5.146898 5.143446 6.208900 6.144925 6.147684 0.000000 5.918438 5.918513 4.245868 3.045688 4.555703 3.453643 2.178060 2.897600 3.967620 1.094571 3.463184 2.196508 5.339724 5.340175 5.371994 5.518852 5.517771 5.372054 5.565775 5.721502 5.720192 5.566114 5.740344 5.741301 5.062211 0.000000 5.571782 5.572123 5.760671 6.339989 4.798562 3.412878 3.884137 5.348378 2.174782 3.444925 1.095765 2.177573 5.549336 5.551410 6.554297 5.049810 5.046035 6.556056 7.046320 5.692173 5.687465 7.049052 6.663657 6.667694 2.523647 4.362330 0.000000 6.526419 6.526684 5.753942 5.344163 5.393696 3.906498 3.413654 4.763946 3.455891 2.176526 2.180300 1.095116 6.059531 6.061078 6.593701 5.723266 5.720482 6.595039 6.785740 5.962268 5.958567 6.787945 6.490129 6.493457 4.364274 2.537074 2.496103 0.000000 2.951726 4.972205 2.823140 3.720910 3.433809 4.203094 4.172156 3.381116 5.326818 5.273559 6.216485 6.198487 2.176258 5.952743 1.094106 7.083577 3.446935 5.985958 2.187784 8.088791 3.929419 7.143872 3.449544 8.114378 5.736075 5.633345 7.163176 7.133489 0.000000 5.310537 2.936568 4.829588 6.119569 3.924365 3.660503 4.452251 5.118934 3.469178 5.017053 4.138608 4.863822 6.502246 2.176381 7.365532 1.094696 6.929682 3.447351 8.484425 2.186172 8.117962 3.926205 8.823459 3.447157 3.371865 5.871963 4.516551 5.644139 7.345230 0.000000 2.936535 5.308899 4.829300 6.119497 3.923236 3.658557 4.451053 5.119252 3.465777 5.015241 4.134971 4.860992 2.176375 6.500885 3.447351 6.929113 1.094696 7.363645 3.926207 8.117462 2.186175 8.482780 3.447161 8.822436 3.367884 5.870667 4.512352 5.641247 4.343442 6.548980 0.000000 4.970452 2.951694 2.820810 3.718925 3.432497 4.202409 4.171134 3.378353 5.326891 5.273246 6.216902 6.198748 5.951225 2.176251 5.985272 3.446932 7.081587 1.094105 7.143272 3.929418 8.087032 2.187783 8.113226 3.449544 5.736364 5.632851 7.163923 7.133957 5.354874 4.343440 7.342785 0.000000 5.004758 7.249235 4.861304 4.705390 5.478013 5.704542 5.300711 4.743790 6.617297 5.892532 7.091199 6.771348 3.432989 8.032976 2.173694 9.011808 3.926801 8.014620 1.095235 9.886866 3.444741 8.981346 2.182267 9.871497 7.180497 5.953085 7.954503 7.447148 2.515472 9.246146 5.021415 7.456449 0.000000 7.496090 4.997792 6.259275 6.786447 5.811388 5.337446 5.549127 6.126902 5.259272 5.694680 5.389467 5.606419 8.465505 3.436102 9.110411 2.176066 8.910262 3.930911 10.102530 1.095525 9.932738 3.444626 10.485599 2.181818 5.494216 6.211470 5.713175 6.068407 9.010382 2.516567 8.644162 5.024917 10.725793 0.000000 4.997774 7.494934 6.259596 6.787084 5.810637 5.335585 5.547983 6.127965 5.255647 5.692352 5.384793 5.602424 3.436099 8.464468 3.930911 8.909835 2.176065 9.108886 3.444625 9.932345 1.095524 10.101152 2.181819 10.484750 5.490170 6.209812 5.707445 6.063922 5.024918 8.644189 2.516571 9.008367 4.351950 10.442641 0.000000 7.248047 5.004740 4.859288 4.702868 5.477200 5.704557 5.300140 4.740847 6.618470 5.893000 7.093011 6.772890 8.031873 3.432986 8.014141 3.926799 9.010262 2.173693 8.980906 3.444739 9.885451 1.095235 9.870579 2.182268 7.181961 5.953119 7.956918 7.449088 7.456508 5.021413 9.244210 2.515474 9.201237 4.351950 10.724119 0.000000 5.761304 8.266594 6.269335 6.192995 6.407098 6.165982 5.905990 5.971122 6.594632 6.093966 6.749785 6.515623 3.915673 9.095975 3.444732 9.794752 3.443041 9.376556 2.179688 10.701138 2.179888 10.310760 1.095761 10.938758 7.088065 6.243921 7.348880 6.966923 4.355357 9.797220 4.353709 9.051940 2.513885 11.364004 2.513393 10.701635 0.000000 8.266598 5.761302 6.268127 6.191313 6.407089 6.167028 5.906366 5.969008 6.597221 6.095632 6.753358 6.518813 9.095972 3.915672 9.377097 3.443040 9.794234 3.444730 10.311249 2.179887 10.700667 2.179688 10.938755 1.095761 7.090997 6.244989 7.353354 6.970704 9.052983 4.353706 9.796290 4.355356 10.702484 2.513394 11.363213 2.513883 11.760861 0.000000 C20H14O2S2 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 0 336.3427999999997 AuxInfo=1/0/N:23,24,19,21,20,22,12,11,15,17,16,18,10,9,13,14,7,6,8,5,4,3,1,2/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:38SSOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1s2s3;s5;s6;s3s4s7;s6;s7;s9;s10s11;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3922234 0.1559873 0.1483081 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= 16290 NPrTT= 82354 LenC2= 14184 LenP2D= 44112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.29D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 274 274 274 274 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1715.33997837062 -1714.89908682277 0.440891547859 -1715.48194664953 -0.582859826763 -1715.59685573387 -0.114909084340 -1715.69592956580 -0.099073831936 -1715.72449494597 -0.028565380167 -1715.72758209061 -0.003087144634 -1715.72829356746 -0.000711476849 -1715.72837613344 -0.000082565983 -1715.72838056364 -0.000004430202 -1715.72825350512 0.000127058520 -1715.72825638556 -0.000002880441 -1715.72825471582 0.000001669744 -1715.72825673322 -0.000002017408 -1715.72825683322 -0.000000099991 -1715.72825683635 -0.000000003132 -1715.72825683657 -0.000000000218 -1715.72825683658 -0.000000000017 -1715.72825683659 -0.000000000011 -1715.72825684 19 1.708896811654e+03 -8.585433068923e+03 2.884263862686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264466 IEndB= 264466 NGot= 402653184 MDV= 402486299 LenX= 402486299 LenY= 402405202 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652516 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= 780000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 6.07D+02 1.15D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.64D+02 2.01D+00. 114 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.59D+00 1.31D-01. 114 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.13D-03 2.95D-03. 99 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 3.14D-07 4.62D-05. 21 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 3.29D-11 4.49D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 6.28D-15 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 579 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.038 0.014 217.044 -0.009 -7.856 232.959 432.703 0.047 468.694 -0.036 -9.303 579.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7247.800S 2017-07-12T16:43:31.000+02:00 -88.09808 -88.09807 -18.81229 -18.77127 -10.03574 -10.02956 -9.94638 -9.94481 -9.94480 -9.94045 -9.93604 -9.93596 -9.93409 -9.93284 -9.92060 -9.92059 -9.91866 -9.91865 -9.91835 -9.91834 -9.91713 -9.91711 -9.91657 -9.91656 -7.69888 -7.69886 -5.72264 -5.72263 -5.71778 -5.71777 -5.70717 -5.70716 -1.01167 -0.95250 -0.81142 -0.79260 -0.79132 -0.75089 -0.72010 -0.71568 -0.70559 -0.68613 -0.68610 -0.67738 -0.63797 -0.60700 -0.59612 -0.56226 -0.55634 -0.55566 -0.54051 -0.53517 -0.52231 -0.47943 -0.46698 -0.46620 -0.44398 -0.43716 -0.43036 -0.41927 -0.41298 -0.41232 -0.40977 -0.40771 -0.39750 -0.38467 -0.38453 -0.38367 -0.36991 -0.35403 -0.35254 -0.34447 -0.34351 -0.33586 -0.32963 -0.32936 -0.32353 -0.31407 -0.31292 -0.29607 -0.29540 -0.27073 -0.25407 -0.24935 -0.24794 -0.23749 -0.23648 -0.23586 -0.23206 -0.21796 -0.20222 -0.10140 -0.07469 -0.06983 -0.05017 -0.04924 -0.04695 -0.01212 -0.01069 0.00111 0.02381 0.05145 0.05824 0.08854 0.08879 0.09058 0.10405 0.10428 0.10679 0.11434 0.11860 0.12137 0.12502 0.12649 0.13210 0.13340 0.13350 0.13901 0.14618 0.15693 0.15764 0.17299 0.18454 0.19856 0.20508 0.20630 0.20964 0.21693 0.21820 0.23207 0.23453 0.24835 0.25194 0.25497 0.26064 0.26323 0.26710 0.27313 0.28849 0.29571 0.30156 0.30883 0.31212 0.31556 0.31854 0.32847 0.33426 0.33500 0.34427 0.34561 0.34776 0.35130 0.35581 0.35970 0.36267 0.36585 0.37061 0.37596 0.37672 0.37986 0.38643 0.39175 0.39640 0.39935 0.40329 0.40403 0.42145 0.42254 0.42382 0.43058 0.43174 0.44077 0.44112 0.44422 0.45104 0.45874 0.47111 0.47243 0.47809 0.51262 0.51410 0.52338 0.53121 0.53425 0.54281 0.56242 0.56899 0.58401 0.58420 0.59346 0.59697 0.60576 0.60806 0.61103 0.61151 0.62678 0.63666 0.63917 0.64610 0.66137 0.67128 0.68708 0.69425 0.69698 0.71722 0.72692 0.74533 0.74625 0.76990 0.78759 0.80721 0.82072 0.82521 0.85306 0.87490 0.88885 0.89093 0.90174 0.90659 0.91107 0.91772 0.92356 0.92729 0.93477 0.95962 0.96138 0.99177 0.99650 1.01806 1.01846 1.03863 1.05433 1.06284 1.11405 1.11610 1.12438 1.14592 1.15404 1.17556 1.18782 1.20503 1.24012 1.24603 1.26659 1.31218 1.31339 1.34214 1.46764 1.48681 1.50506 1.66492 1.75825 5.13964 5.14071 5.16314 5.17504 5.25422 5.25941 7.44601 7.50825 22.25368 22.29475 22.29879 22.47163 22.50763 22.52461 22.53554 22.54275 22.54292 22.56108 22.58162 22.63140 22.63689 22.65189 22.65425 22.66217 22.68878 22.76198 22.76313 22.78057 41.51490 41.55335 191.69860 191.76432 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 S S O O C C 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 0.310956 0.310890 -0.166068 -0.188326 -0.732452 0.574039 0.124029 0.113459 -0.394526 -0.369381 -0.207545 -0.215969 -0.215434 -0.215415 -0.218047 -0.224930 -0.224721 -0.217935 -0.210061 -0.216095 -0.216135 -0.210098 -0.226606 -0.226612 0.268831 0.269348 0.234495 0.236584 0.278213 0.248189 0.248172 0.278295 0.237250 0.230984 0.230987 0.237259 0.232189 0.232189 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 S S O O C C C C C C C C C C C C C C C C C C C C 0.310956 0.310890 -0.166068 -0.188326 -0.732452 0.574039 0.124029 0.113459 -0.125695 -0.100033 0.026950 0.020614 -0.215434 -0.215415 0.060166 0.023258 0.023451 0.060360 0.027189 0.014889 0.014852 0.027160 0.005583 0.005576 0.00000 1.26854735e-03 2.04955640e+00 -8.86395693e-01 2.82037709e+02 1.41972009e-02 2.17043823e+02 -8.87482676e-03 -7.85555663e+00 2.32958920e+02 -4.7285 -0.0023 -0.0013 -0.0012 7.8800 10.2186 21.4319 23.5578 32.1964 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1692 22.8103 31.9187 33.5644 46.2853 52.6142 88.7147 95.5111 129.2016 141.8894 176.1933 193.5728 218.2588 248.8864 263.1892 278.2785 293.3421 357.5356 368.4971 394.4951 405.2111 405.6353 414.5986 426.3262 489.2287 493.2518 501.2251 513.1137 559.3463 596.2249 610.0061 610.1697 657.2421 677.6903 679.3307 696.0895 696.2119 700.0926 707.2274 747.3336 756.2478 761.0057 785.5088 797.0694 815.3836 852.9331 853.4240 895.4292 903.2256 931.9900 936.1780 968.9940 974.7462 981.1120 984.2011 985.8240 986.6448 1000.2418 1000.4123 1003.1197 1015.0198 1015.1015 1020.8531 1072.2873 1072.5384 1073.4367 1073.7504 1092.2688 1169.0534 1172.6271 1172.6582 1182.7093 1183.9717 1185.2423 1233.9855 1277.1644 1302.6003 1303.1591 1374.2953 1374.6759 1406.5620 1425.7312 1426.3724 1452.0281 1456.8992 1457.7544 1457.8355 1585.2831 1585.8380 1586.4343 1586.7009 1605.8772 1616.7463 1712.7742 3129.7140 3129.7232 3135.4380 3141.4417 3141.4521 3148.4060 3154.2145 3154.2923 3159.2588 3164.0577 3164.1367 3172.2661 3174.4087 3174.5348 5.8623 4.7927 5.7433 5.8365 4.0801 5.4238 8.2131 5.9117 7.5829 5.3971 6.9522 5.0173 5.4017 6.3792 6.8008 6.5233 8.6693 12.4864 9.9575 9.1980 2.8638 2.8982 3.3522 10.9108 3.7091 3.9551 4.3462 7.8687 9.1156 9.6575 6.4702 6.4824 4.9933 6.7663 6.7738 2.2575 2.5495 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