Gaussian 09 GINC-KIMIK2023 CBGUSER 000167252 EM64L-G09RevD.01 9-Sep-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 372.4659999999997 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,11,13,12,14,15,16,7,8,9,10,17,18,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:36SSSSN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1;s2;;;s1s7;s2s8;s7;s8;s7;s8;s9;s10;s3s5s15;s4s6s16;s11;s12;s13;s14;s19s21;s20s22;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18114.inp" -scrdir="/scratch/" chk=000167252.chk nprocshared=4 mem=7GB #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 000167252 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 32 32 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 19 19 20 20 21 21 22 22 23 24 5 9 6 10 4 17 18 17 18 9 11 13 10 12 14 15 16 19 25 20 26 21 27 22 28 17 29 18 30 23 31 24 32 23 33 24 34 35 36 1.6621 1.7116 1.6622 1.7129 2.061 1.7552 1.7693 1.331 1.324 1.4426 1.3948 1.395 1.44 1.3963 1.3962 1.3763 1.3781 1.3949 1.0876 1.3949 1.0874 1.3949 1.0875 1.3949 1.0865 1.4243 1.0831 1.4166 1.0831 1.3947 1.086 1.3947 1.0861 1.3948 1.0861 1.395 1.0861 1.0862 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 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 5 6 4 3 1 2 9 9 11 10 10 12 1 1 7 2 2 8 7 7 19 8 8 20 7 7 21 8 8 22 9 9 17 10 10 18 3 3 5 4 4 6 11 11 23 12 12 24 13 13 23 14 14 24 19 19 21 20 20 22 1 2 3 4 5 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 9 10 17 18 17 18 11 13 13 12 14 14 7 15 15 8 16 16 19 25 25 20 26 26 21 27 27 22 28 28 17 29 29 18 30 30 5 15 15 6 16 16 23 31 31 24 32 32 23 33 33 24 34 34 21 35 35 22 36 36 95.9711 96.0494 103.1241 102.6969 108.0452 107.51 119.9708 120.0343 119.9949 120.0603 120.1313 119.8084 120.3989 108.7353 130.8658 120.4731 108.575 130.9518 120.0083 120.9396 119.0519 120.0969 121.455 118.4466 119.9935 120.9485 119.058 120.0954 122.6732 117.2151 110.0109 124.1172 125.8717 109.617 124.5645 125.8166 119.8995 122.8629 117.2375 119.3681 122.3833 118.2486 119.9916 120.0073 120.001 119.9978 119.9994 120.0028 119.9996 120.0052 119.9952 119.9947 120.049 119.9554 120.0121 119.9933 119.9946 120.0068 119.9987 119.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 10 6 6 17 4 4 3 3 1 1 2 2 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 2 2 8 8 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 9 9 6 10 10 4 17 17 18 18 17 17 18 18 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 17 7 15 18 8 16 18 5 15 6 16 3 15 4 16 1 15 1 15 19 25 19 25 21 27 21 27 2 16 2 16 20 26 20 26 22 28 22 28 17 29 17 29 18 30 18 30 23 31 23 31 24 32 24 32 23 33 23 33 24 34 24 34 3 5 3 5 4 6 4 6 21 35 21 35 22 36 22 36 19 35 19 35 20 36 20 36 0.0012 -179.9885 -0.002 0.0033 -179.9837 -0.0103 89.9981 89.9667 -89.9975 89.9675 -90.0066 -179.9662 0.0 -179.9704 0.0047 -90.0099 90.0071 90.0128 -89.9702 -179.9544 -0.1149 0.0229 179.8624 179.9571 0.0302 -0.0202 -179.9471 -150.022 30.0114 30.0142 -149.9524 -179.9556 0.4888 0.0084 -179.5472 179.965 1.4795 0.0011 -178.4844 0.0022 -179.8219 179.9868 0.1627 0.0137 -179.5048 179.9833 0.4648 -0.0157 179.9257 -179.8583 0.0831 -0.0094 -179.9181 179.5595 -0.3493 0.0103 -179.9758 179.9386 -0.0475 -0.0095 -179.6706 178.5569 -1.1042 179.9636 -0.0015 -0.2161 179.8188 179.9617 -0.0126 -0.5272 179.4984 0.0059 179.9742 -179.9355 0.0328 0.0009 179.9465 179.9096 -0.1448 -0.0032 -179.9715 179.983 0.0146 0.0086 -179.9371 179.67 -0.2757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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= 17020 NPrTT= 83972 LenC2= 13762 LenP2D= 41049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.95D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00325 0.00656 0.01795 0.01833 0.01886 0.01910 0.01950 0.01984 0.02015 0.02080 0.02115 0.02145 0.02147 0.02151 0.02153 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02165 0.02167 0.02184 0.02196 0.02272 0.02397 0.03366 0.03880 0.04362 0.05618 0.06255 0.09328 0.13017 0.15764 0.15943 0.15952 0.16000 0.16001 0.16003 0.16003 0.16012 0.16016 0.16033 0.16080 0.18159 0.21686 0.21999 0.22025 0.22035 0.22783 0.23523 0.23633 0.23985 0.24678 0.24730 0.25035 0.25167 0.25271 0.25568 0.28061 0.28741 0.28957 0.29682 0.33159 0.33369 0.33981 0.35103 0.35130 0.35196 0.35226 0.35261 0.35266 0.35270 0.35284 0.35289 0.35404 0.35639 0.35895 0.38962 0.39632 0.40325 0.41417 0.42163 0.42222 0.42467 0.42676 0.43314 0.46285 0.46395 0.46481 0.46494 0.46514 0.46547 0.46641 0.47980 0.49131 0.56083 0.58210 0.62681 0.79257 RFO step: Lambda=-2.68850374D-09. 1 2 3 0.00166468 0.00000134 0.00000000 0.00000081 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 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.42222 3.44276 3.42287 3.44258 4.39122 3.45072 3.45029 2.55570 2.55602 2.77626 2.69071 2.69392 2.77577 2.69352 2.69045 2.63136 2.63052 2.66301 2.07332 2.66226 2.06982 2.66220 2.06971 2.66325 2.07318 2.72319 2.05992 2.72338 2.05999 2.67299 2.06953 2.67407 2.07032 2.67416 2.07025 2.67308 2.06956 2.06965 2.06967 1.62751 1.62697 1.76128 1.76190 1.86320 1.86312 2.11607 2.10177 2.06533 2.10047 2.11612 2.06659 2.13478 1.88659 2.26181 2.13420 1.88760 2.26138 2.10980 2.09181 2.08157 2.10580 2.09629 2.08108 2.10626 2.09699 2.07993 2.10881 2.09092 2.08337 1.97211 2.18062 2.13025 1.97152 2.17822 2.13285 2.05848 2.14883 2.07535 2.05637 2.15053 2.07556 2.09827 2.08906 2.09585 2.10087 2.08535 2.09696 2.10120 2.08600 2.09599 2.09832 2.08913 2.09572 2.08551 2.09872 2.09896 2.08598 2.09874 2.09846 0.00058 3.13714 -0.00270 0.00086 3.13741 -0.00191 1.45122 1.63195 -1.54476 1.68661 -1.49653 3.10977 0.00177 3.10230 0.00042 0.04799 -3.09577 -3.08761 0.05182 -3.13741 0.00914 -0.00170 -3.13833 3.13751 -0.00793 0.00174 3.13949 -2.93812 0.20067 0.19846 -2.94593 3.14053 0.00583 0.00382 -3.13089 -3.13884 0.01675 -0.00217 -3.12976 0.00406 -3.11589 -3.13561 0.02763 0.00244 -3.10265 -3.13667 0.04143 0.00043 -3.13856 3.13709 -0.00190 -0.00242 -3.14133 3.13234 -0.00657 -0.00053 3.13910 -3.13832 0.00132 -0.00088 -3.13719 3.12677 -0.00953 -3.11023 -0.00407 0.01043 3.11659 -3.10161 -0.00200 0.00456 3.10417 0.00081 -3.13847 3.13980 0.00051 -0.00069 3.14031 3.13820 -0.00399 -0.00077 3.13852 -3.14039 -0.00110 0.00234 -3.13867 3.13862 -0.00238 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -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 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 -0.00001 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 -0.00001 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 0.00000 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 0.00000 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 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-0.00070 -0.00069 -0.00070 -0.00068 -0.00001 -0.00005 -0.00002 -0.00006 0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00007 0.00001 0.00006 0.00005 -0.00005 0.00003 -0.00006 -0.00001 0.00001 -0.00007 -0.00004 0.00001 -0.00002 0.00005 0.00003 -0.00002 0.00001 -0.00006 -0.00003 0.00000 0.00000 0.00004 0.00003 0.00004 -0.00005 -0.00001 -0.00010 -0.00007 -0.00007 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 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0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00008 -0.00004 0.00001 0.00000 0.00006 0.00046 0.00048 -0.00070 -0.00071 -0.00003 -0.00005 0.00007 0.00008 0.00139 0.00136 0.00141 0.00138 0.00000 0.00008 -0.00002 0.00006 0.00001 0.00012 0.00003 0.00014 -0.00092 -0.00091 -0.00091 -0.00090 0.00000 -0.00006 -0.00001 -0.00007 -0.00001 -0.00004 0.00000 -0.00003 -0.00012 0.00007 -0.00009 0.00010 0.00004 -0.00010 0.00003 -0.00011 0.00000 0.00002 -0.00008 -0.00006 0.00001 -0.00003 0.00007 0.00003 -0.00001 0.00004 -0.00012 -0.00007 0.00002 0.00001 0.00005 0.00004 0.00010 0.00012 -0.00008 -0.00007 -0.00008 -0.00009 0.00006 0.00005 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00004 0.00003 -0.00001 0.00002 -0.00006 -0.00003 -0.00002 0.00000 -0.00001 0.00000 3.42226 3.44274 3.42288 3.44256 4.39118 3.45072 3.45031 2.55570 2.55602 2.77627 2.69071 2.69393 2.77578 2.69353 2.69045 2.63136 2.63054 2.66301 2.07332 2.66226 2.06982 2.66219 2.06970 2.66325 2.07318 2.72318 2.05991 2.72337 2.05999 2.67299 2.06953 2.67407 2.07032 2.67416 2.07025 2.67308 2.06956 2.06965 2.06967 1.62751 1.62697 1.76127 1.76189 1.86319 1.86312 2.11606 2.10176 2.06535 2.10049 2.11610 2.06658 2.13479 1.88660 2.26179 2.13421 1.88760 2.26138 2.10979 2.09179 2.08160 2.10580 2.09628 2.08108 2.10625 2.09696 2.07997 2.10881 2.09092 2.08336 1.97211 2.18059 2.13028 1.97153 2.17822 2.13284 2.05844 2.14886 2.07536 2.05639 2.15051 2.07555 2.09827 2.08908 2.09584 2.10087 2.08536 2.09695 2.10119 2.08601 2.09598 2.09832 2.08914 2.09572 2.08552 2.09871 2.09895 2.08598 2.09874 2.09846 0.00055 3.13720 -0.00262 0.00082 3.13742 -0.00191 1.45128 1.63241 -1.54428 1.68591 -1.49724 3.10973 0.00172 3.10238 0.00050 0.04938 -3.09441 -3.08620 0.05320 -3.13741 0.00922 -0.00172 -3.13827 3.13751 -0.00781 0.00177 3.13963 -2.93904 0.19977 0.19755 -2.94683 3.14053 0.00577 0.00381 -3.13096 -3.13885 0.01671 -0.00217 -3.12980 0.00394 -3.11582 -3.13570 0.02773 0.00248 -3.10275 -3.13663 0.04132 0.00044 -3.13854 3.13702 -0.00196 -0.00241 -3.14136 3.13241 -0.00653 -0.00054 3.13914 -3.13844 0.00125 -0.00087 -3.13718 3.12682 -0.00949 -3.11012 -0.00395 0.01035 3.11652 -3.10169 -0.00208 0.00462 3.10423 0.00083 -3.13849 3.13980 0.00048 -0.00069 3.14030 3.13824 -0.00396 -0.00078 3.13854 -3.14045 -0.00113 0.00232 -3.13867 3.13861 -0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.005794 0.001665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.294655e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 19 19 20 20 21 21 22 22 23 24 5 9 6 10 4 17 18 17 18 9 11 13 10 12 14 15 16 19 25 20 26 21 27 22 28 17 29 18 30 23 31 24 32 23 33 24 34 35 36 1.811 1.8218 1.8113 1.8217 2.3237 1.826 1.8258 1.3524 1.3526 1.4691 1.4239 1.4256 1.4689 1.4253 1.4237 1.3925 1.392 1.4092 1.0972 1.4088 1.0953 1.4088 1.0952 1.4093 1.0971 1.441 1.0901 1.4412 1.0901 1.4145 1.0951 1.4151 1.0956 1.4151 1.0955 1.4145 1.0952 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 4 3 1 2 9 9 11 10 10 12 1 1 7 2 2 8 7 7 19 8 8 20 7 7 21 8 8 22 9 9 17 10 10 18 3 3 5 4 4 6 11 11 23 12 12 24 13 13 23 14 14 24 19 19 21 20 20 22 1 2 3 4 5 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 9 10 17 18 17 18 11 13 13 12 14 14 7 15 15 8 16 16 19 25 25 20 26 26 21 27 27 22 28 28 17 29 29 18 30 30 5 15 15 6 16 16 23 31 31 24 32 32 23 33 33 24 34 34 21 35 35 22 36 36 93.2495 93.2183 100.9138 100.9493 106.7536 106.749 121.2417 120.4225 118.3349 120.3483 121.2445 118.4066 122.3139 108.0939 129.592 122.2808 108.1517 129.5673 120.8825 119.8518 119.2651 120.6534 120.1084 119.2371 120.6797 120.1489 119.1711 120.8258 119.8009 119.3685 112.9936 124.9401 122.0544 112.96 124.8028 122.203 117.9421 123.1192 118.9089 117.8211 123.2163 118.9208 120.2223 119.6944 120.0831 120.3707 119.4819 120.1472 120.3899 119.5189 120.0911 120.2251 119.6983 120.0759 119.4907 120.2479 120.2613 119.518 120.2489 120.2331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 10 6 6 17 4 4 3 3 1 1 2 2 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 2 2 8 8 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 9 9 6 10 10 4 17 17 18 18 17 17 18 18 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 17 7 15 18 8 16 18 5 15 6 16 3 15 4 16 1 15 1 15 19 25 19 25 21 27 21 27 2 16 2 16 20 26 20 26 22 28 22 28 17 29 17 29 18 30 18 30 23 31 23 31 24 32 24 32 23 33 23 33 24 34 24 34 3 5 3 5 4 6 4 6 21 35 21 35 22 36 22 36 19 35 19 35 20 36 20 0.033 179.745 -0.1546 0.0492 179.7602 -0.1096 83.1487 93.5037 -88.5081 96.6356 -85.7451 178.1766 0.1013 177.7488 0.0242 2.7495 -177.3745 -176.9068 2.9693 -179.7604 0.5239 -0.0971 -179.8128 179.7659 -0.4543 0.0998 179.8796 -168.3418 11.4977 11.3709 -168.7896 179.9393 0.334 0.2186 -179.3867 -179.8424 0.9596 -0.1243 -179.3223 0.2324 -178.5274 -179.6575 1.5828 0.1395 -177.7689 -179.7177 2.3739 0.0249 -179.8264 179.7422 -0.1091 -0.1388 -179.985 179.47 -0.3762 -0.0305 179.8575 -179.8124 0.0755 -0.0506 -179.7475 179.1508 -0.5461 -178.2029 -0.2332 0.5975 178.5672 -177.7089 -0.1144 0.2615 177.856 0.0466 -179.8214 179.8973 0.0293 -0.0397 179.9265 179.8055 -0.2283 -0.0438 179.8241 -179.9311 -0.0631 0.1339 -179.8323 179.8296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.4659999999997 AuxInfo=1/0/N:23,24,19,21,20,22,11,13,12,14,15,16,7,8,9,10,17,18,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:36SSSSN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1;s2;;;s1s7;s2s8;s7;s8;s7;s8;s9;s10;s3s5s15;s4s6s16;s11;s12;s13;s14;s19s21;s20s22;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.757523 0.000000 4.126129 4.993235 0.000000 5.005317 4.126119 2.060986 0.000000 1.662144 6.948585 2.679784 3.699994 0.000000 6.951483 1.662174 3.690214 2.679811 5.875686 0.000000 2.740362 7.364339 5.326392 6.109388 3.902627 7.140582 0.000000 7.364906 2.740281 6.097085 5.326349 7.137422 3.902642 6.209212 0.000000 1.711623 6.706264 3.971003 4.861594 2.506847 6.199469 1.442586 6.050973 0.000000 6.709301 1.712884 4.851828 3.973372 6.199219 2.509360 6.053140 1.439961 5.565223 0.000000 3.559936 7.426702 6.116143 6.483508 4.743795 7.384493 1.394830 5.833347 2.457029 5.914709 0.000000 6.830351 3.972250 6.361907 5.843505 6.916436 4.917209 5.279888 1.396270 5.407142 2.457091 4.741545 0.000000 3.560986 8.255973 6.117408 7.193875 4.744865 8.092162 1.395048 7.131072 2.458002 7.048088 2.416043 6.152518 0.000000 8.758186 3.099573 7.283209 6.382827 8.492445 4.570222 7.549663 1.396196 7.442060 2.457903 7.109711 2.416008 8.420226 0.000000 2.517371 5.540395 2.796899 3.799507 2.352737 4.944807 2.563857 5.319411 1.376303 4.612432 3.432863 4.952215 3.433703 6.693628 0.000000 5.546614 2.517307 3.789526 2.796776 4.946410 2.352707 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6.390263 7.979375 7.711004 9.193948 2.181972 5.472953 2.182675 7.578618 1.095210 6.401525 4.339899 5.555817 4.338070 8.947243 6.369009 7.329353 2.515136 4.630195 2.516304 8.387911 0.000000 9.493933 6.577322 9.853482 9.256631 10.012836 8.000693 7.167944 3.946187 7.939753 5.415032 7.789376 3.442364 6.043314 3.441064 7.944806 6.387882 9.143358 7.708794 7.448329 2.182513 5.598355 2.181868 6.387605 1.095224 8.742747 4.338598 5.774674 4.340841 7.316814 6.363594 8.196253 2.517010 4.923438 2.514836 6.409680 0.000000 0.1786448 0.1564891 0.0878640 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= 283 283 283 283 283 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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 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= 17020 NPrTT= 83972 LenC2= 13910 LenP2D= 41527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.79D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 282 282 282 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2392.86527959074 -2392.96650482645 -0.101225235714 -2393.29295873327 -0.326453906817 -2393.29480190665 -0.001843173380 -2393.35053067066 -0.055728764010 -2393.35289146327 -0.002360792607 -2393.35339310771 -0.000501644438 -2393.35347060208 -0.000077494376 -2393.35347553875 -0.000004936674 -2393.35341617580 0.000059362949 -2393.35342327158 -0.000007095771 -2393.35341825584 0.000005015740 -2393.35342399479 -0.000005738952 -2393.35342416172 -0.000000166929 -2393.35342416314 -0.000000001422 -2393.35342416321 -0.000000000075 -2393.35342416315 0.000000000060 -2393.35342416319 -0.000000000040 -2393.35342416 18 2.387519831023e+03 -1.050755695416e+04 3.295416391959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285022 IEndB= 285022 NGot= 939524096 MDV= 939343627 LenX= 939343627 LenY= 939255570 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. -3.17878885e-02 -3.56453176e+00 -3.97496591e-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 16 16 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.066792167 -0.016046386 0.040470229 0.067647474 -0.017101213 -0.042632016 -0.028742211 0.027346804 -0.064738637 0.032714491 0.022134941 0.063288553 0.014211268 0.047061183 -0.000271244 -0.008335796 0.048497558 -0.001711241 0.002814392 -0.000525941 -0.002583386 -0.003698040 0.008049009 0.002007713 0.017543401 -0.012044124 -0.014088754 -0.013626051 -0.019619678 0.014101923 0.007952888 -0.005580069 0.011806786 -0.013415273 -0.008898729 0.003053387 -0.009175858 -0.000191947 -0.012254224 0.016823173 -0.006437813 -0.001418729 0.004929263 -0.006362812 -0.004724122 -0.006618204 -0.008936676 0.003126711 0.007905875 -0.007265148 -0.004419847 -0.019587688 0.000811112 0.011129222 0.004228647 -0.006937098 0.007351989 -0.008613845 -0.004908281 0.001496093 -0.006313844 -0.003625596 -0.007929655 0.008808341 -0.002133899 -0.001218303 -0.003100519 -0.013358233 -0.000610782 0.003461545 -0.014187874 0.000336761 0.002716513 0.004377245 0.003430124 -0.004651772 0.004605594 -0.000691133 -0.000553574 0.005394749 -0.002417832 0.001731229 0.008115057 -0.000260586 0.003287733 0.000673496 -0.002823152 -0.002942696 0.001205087 0.003188331 0.002259021 -0.003898155 0.004669204 -0.004895298 -0.004057704 0.000348026 -0.003701638 -0.001895302 -0.004691082 0.005986752 -0.001593668 -0.000270562 -0.001622026 -0.006302495 -0.000229782 0.001364495 -0.006362992 0.000180017 0.067647474 0.017730447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2393.41670404154 -2393.41676584275 -0.000061801215 -2393.41676556315 0.000000279602 -2393.41676600141 -0.000000438260 -2393.41676612431 -0.000000122903 -2393.41676615569 -0.000000031375 -2393.41676615617 -0.000000000482 -2393.41676615625 -0.000000000078 -2393.41676615617 0.000000000074 -2393.41676615619 -0.000000000015 -2393.41676616 10 2.385044293818e+03 -1.044047905425e+04 3.263410772363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285022 IEndB= 285022 NGot= 939524096 MDV= 939343627 LenX= 939343627 LenY= 939255570 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.150708 -88.149873 -88.121663 -88.121532 -14.048306 -14.047544 -9.983413 -9.982746 -9.973718 -9.972535 -9.954406 -9.952835 -9.939064 -9.937900 -9.934924 -9.934752 -9.933551 -9.933214 -9.933093 -9.932521 -9.932435 -9.931748 -9.931188 -9.930962 -7.750796 -7.749950 -7.720464 -7.720325 -5.773500 -5.772653 -5.768201 -5.767360 -5.761907 -5.761063 -5.744705 -5.744594 -5.740286 -5.740129 -5.727980 -5.727835 -0.894754 -0.893560 -0.809976 -0.808533 -0.760590 -0.756982 -0.739208 -0.715297 -0.703641 -0.700575 -0.696190 -0.694701 -0.672767 -0.631809 -0.594680 -0.593028 -0.574680 -0.571648 -0.532067 -0.528701 -0.505604 -0.495499 -0.493532 -0.485074 -0.453405 -0.444717 -0.433603 -0.429792 -0.427718 -0.424045 -0.400919 -0.399766 -0.398058 -0.396014 -0.394706 -0.385657 -0.375318 -0.361498 -0.357060 -0.350306 -0.347852 -0.344007 -0.333826 -0.329462 -0.320878 -0.316631 -0.315791 -0.291253 -0.282426 -0.262825 -0.261192 -0.258668 -0.256207 -0.250222 -0.246863 -0.228807 -0.228438 -0.226521 -0.222244 -0.136998 -0.112543 -0.100897 -0.067325 -0.062924 -0.061563 -0.058743 -0.043862 -0.033295 -0.002210 0.001972 0.005483 0.015037 0.033193 0.036251 0.068466 0.075573 0.081300 0.087054 0.089866 0.106810 0.110896 0.111389 0.113158 0.125773 0.131970 0.141384 0.144177 0.165204 0.166961 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0.29568 -0.10585 0.23853 -0.21309 0.30913 2.46386 1.61788 0.56122 0.68186 0.13197 -1.00637 -1.15542 1.76715 1.31190 -0.34381 0.65866 -0.72885 -1.20547 -0.61205 -1.84667 -1.09189 0.00090 0.00029 -0.00784 -0.01068 0.01537 0.01307 0.00187 -0.00543 0.00136 0.00509 0.03852 -0.00605 -0.00516 -0.02597 -0.01980 -0.00541 -0.04724 -0.04324 -0.04241 0.06001 -0.05420 -0.06617 0.00290 0.00199 0.02613 -0.04854 -0.02868 0.04940 -0.03005 -0.02369 -0.05874 -0.04645 0.02526 -0.00311 0.00495 0.00573 -0.00053 -0.00480 -0.00348 -0.00119 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74116 1.22716 0.97998 1.00544 1.11407 0.86180 1.80189 1.78830 1.80224 0.20995 0.21212 0.20997 0.74757 0.57396 0.75123 0.66957 0.27611 0.67430 0.74116 1.22716 0.97997 1.00548 1.11405 0.86242 1.80154 1.78805 1.80284 0.20998 0.21217 0.20991 0.74330 0.57060 0.75846 0.65989 0.26730 0.69366 0.74118 1.22713 0.98048 1.00586 1.09756 0.93599 1.79078 1.80134 1.79906 0.21259 0.21054 0.21140 0.58867 0.73517 0.69480 0.47051 0.65491 0.71738 0.74118 1.22713 0.98050 1.00586 1.09796 0.93618 1.79063 1.80218 1.79834 0.21260 0.21037 0.21155 0.58690 0.74657 0.68504 0.46371 0.67355 0.70325 1.16034 0.82967 0.92337 0.93890 0.88587 0.93440 0.92128 0.19431 0.25194 0.23962 1.16034 0.82968 0.92317 0.93927 0.88956 0.94740 0.90470 0.18769 0.25991 0.24065 1.17435 0.81386 0.75416 0.43509 0.87129 0.88614 0.84905 -0.09337 -0.21125 -0.02095 1.17435 0.81386 0.75409 0.43721 0.89620 0.88746 0.82304 -0.19256 -0.22122 0.09756 1.17446 0.81379 0.74326 0.72517 0.83122 0.91954 0.81460 0.16384 -0.03827 0.16374 1.17446 0.81379 0.74360 0.72425 0.83362 0.91757 0.81419 0.16493 -0.04546 0.16675 1.17438 0.81400 0.75194 0.56758 0.85473 0.92559 0.83080 0.15988 0.09602 0.20047 1.17438 0.81397 0.75324 0.55922 0.89413 0.92299 0.79454 0.15145 0.07481 0.21773 1.17438 0.81398 0.75294 0.55767 0.86208 0.92283 0.82742 0.17699 0.08059 0.18998 1.17438 0.81400 0.75207 0.56654 0.88578 0.92907 0.79593 0.13671 0.10047 0.22029 1.17434 0.81400 0.75026 0.49321 0.87431 0.88194 0.87279 0.16069 -0.01415 0.21081 1.17434 0.81400 0.75057 0.49152 0.87917 0.88413 0.86577 0.15689 -0.00909 0.20713 1.17448 0.81399 0.75984 0.56868 0.82594 0.89424 0.82709 0.08330 0.14507 0.13895 1.17448 0.81399 0.76019 0.56724 0.82749 0.89601 0.82372 0.07315 0.15111 0.14211 1.17441 0.81412 0.75565 0.53369 0.86170 0.91632 0.82740 0.16856 0.01180 0.16688 1.17441 0.81410 0.75552 0.53250 0.89118 0.92184 0.79322 0.10414 0.03453 0.20801 1.17441 0.81410 0.75526 0.53355 0.85779 0.91833 0.83027 0.13348 0.02870 0.18768 1.17441 0.81413 0.75577 0.53223 0.89514 0.91708 0.79308 0.14442 0.00119 0.20210 1.17443 0.81415 0.75725 0.53492 0.84220 0.94029 0.81565 0.08506 0.15268 0.12806 1.17443 0.81415 0.75718 0.53516 0.87141 0.94248 0.78431 0.03825 0.15016 0.17775 0.51458 0.25185 0.51608 0.24854 0.51626 0.24996 0.51443 0.25072 0.50866 0.20887 0.50837 0.20692 0.51495 0.24945 0.51447 0.24867 0.51457 0.24780 0.51500 0.24984 0.51492 0.24675 0.51500 0.24754 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 S S S S N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.353190 0.352075 0.124641 0.126495 -0.279702 -0.282374 0.541628 0.529984 -0.311344 -0.307691 -0.375405 -0.356457 -0.358847 -0.375236 -0.218199 -0.214440 -0.231574 -0.229475 -0.230545 -0.229445 -0.233576 -0.229554 -0.244681 -0.245263 0.233567 0.235375 0.233778 0.234846 0.282462 0.284711 0.235609 0.236865 0.237630 0.235164 0.238323 0.237464 0.00000 -3.24741921e-02 -3.65852370e+00 -1.11495309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0825 -9.2990 -0.2834 9.3037 -161.7336 -179.3607 -170.3980 0.3292 -5.0719 -0.4855 8.7638 -8.8632 0.0995 0.3292 -5.0719 -0.4855 14.4860 -461.2020 -16.5944 -4.7616 -182.1196 -4.2558 -3.5906 -88.4792 -11.6789 39.8057 -7573.4592 -7512.9037 -886.0474 -65.6464 426.2892 -41.4423 -98.8629 701.8186 -102.6347 -2547.3653 -1438.0377 -1427.8698 -45.6952 264.8133 2.8812 0 -2393.4167662 4.233E-9 4.568E-6 6.5156637,-6.5896066,0.073943,0.2447419,-3.7708072,-0.360969 C01 [X(C18H12N2S4)] -0.0324742 -3.6585237 -0.1114953 @ -0.000002609 -0.000018439 0.000005080 -0.000002281 -0.000004575 0.000000420 0.000006945 0.000005196 0.000005988 -0.000011353 -0.000002960 0.000004209 0.000005548 0.000014605 0.000000520 0.000003566 -0.000001777 0.000003970 -0.000002139 -0.000001923 -0.000004739 -0.000001481 -0.000002953 0.000000319 -0.000008157 0.000002589 0.000009015 0.000010070 -0.000000193 -0.000007369 -0.000002074 0.000003031 0.000003321 -0.000002326 -0.000000464 0.000001069 0.000004333 -0.000002500 -0.000004285 0.000001666 0.000002370 -0.000003651 0.000008694 0.000010453 0.000003398 -0.000005188 0.000015247 0.000011788 -0.000000979 -0.000008400 -0.000001459 -0.000001508 -0.000000957 -0.000004703 -0.000000016 -0.000005100 -0.000000957 -0.000001587 -0.000000557 -0.000001310 0.000002367 0.000002060 -0.000002736 0.000002106 0.000000014 -0.000003056 -0.000001938 0.000000862 -0.000000173 -0.000000667 0.000000101 -0.000002730 0.000002162 -0.000000118 -0.000000556 0.000000374 0.000000154 -0.000001246 -0.000001573 0.000002935 0.000001695 -0.000000959 0.000000263 -0.000000746 -0.000001617 -0.000002108 0.000002885 0.000001578 -0.000003714 -0.000000653 0.000000240 -0.000001338 -0.000001819 0.000000809 -0.000001886 -0.000002458 -0.000001091 0.000000167 -0.000000926 -0.000000731 0.000000047 -0.000002289 0.000000083 -0.000000075 -0.000002335 -0.000000269 -0.000000055 -0.000003482 372.4659999999997 AuxInfo=1/0/N:23,24,19,21,20,22,11,13,12,14,15,16,7,8,9,10,17,18,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:36SSSSN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1;s2;;;s1s7;s2s8;s7;s8;s7;s8;s9;s10;s3s5s15;s4s6s16;s11;s12;s13;s14;s19s21;s20s22;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000167252 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H12N2S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.4659999999997 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,11,13,12,14,15,16,7,8,9,10,17,18,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:36SSSSN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1;s2;;;s1s7;s2s8;s7;s8;s7;s8;s9;s10;s3s5s15;s4s6s16;s11;s12;s13;s14;s19s21;s20s22;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19501.inp" -scrdir="/scratch/" chk=000167252-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000167252 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 32 32 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000114 0.000034 0.077358 0.028631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.621828e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2398.6072012903 296 672 296 99 99 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 0 372.4659999999997 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3.964199 1.441150 3.841770 0.000000 4.602976 9.257348 7.890948 8.641376 6.198086 9.379639 2.464353 7.195401 3.813369 7.628790 1.409203 5.950815 2.824148 8.231495 5.048905 7.239308 6.175098 8.308164 0.000000 7.371418 5.341165 7.838181 7.293537 7.853504 6.437051 5.240862 2.462507 5.865167 3.804715 5.989953 1.408809 4.269695 2.821216 5.867959 4.493526 7.028842 5.896329 5.936871 0.000000 5.349207 7.514678 7.287348 7.935647 6.441440 7.979138 2.462984 5.392346 3.805914 6.007233 2.820481 4.277597 1.408774 6.241273 4.490593 5.989752 5.896327 7.144097 2.444184 4.195915 0.000000 9.242782 4.609358 8.660284 7.883767 9.362916 6.199706 7.261977 2.463655 7.667936 3.812713 8.209535 2.824321 6.169028 1.409333 7.296022 5.042851 8.325860 6.171623 8.219109 2.444524 6.183414 0.000000 5.519222 8.804148 8.188320 8.866241 6.911151 9.183817 2.852031 6.579801 4.321140 7.214351 2.448120 5.339439 2.450342 7.443887 5.314395 7.081824 6.620881 8.246291 1.414484 5.111382 1.415105 7.279694 0.000000 8.728146 5.517565 8.826847 8.187200 9.114305 6.909394 6.546839 2.850964 7.168925 4.319811 7.315350 2.450099 5.455260 2.448307 7.053295 5.312089 8.199425 6.618700 7.163922 1.415059 5.251917 1.414530 6.193832 0.000000 2.728570 9.163109 6.681144 7.543436 4.498583 8.865798 2.187767 7.563583 2.748885 7.605343 1.097154 6.478726 3.445629 8.820646 4.140082 6.844352 4.860887 7.660289 2.168233 6.881384 3.917576 9.118428 3.436863 8.244604 0.000000 5.413532 4.538026 5.832946 5.342921 5.737798 5.069473 3.787482 2.190345 4.010055 2.735745 4.765935 1.095303 3.217816 3.445678 3.905468 2.785280 4.947151 4.208305 5.205029 2.166052 3.838483 3.919516 4.811228 3.436444 5.495924 0.000000 4.555352 5.645122 5.327112 6.009550 5.079310 5.941305 2.190922 4.090937 2.738327 4.293085 3.445532 3.384044 1.095242 5.140653 2.773309 4.171629 4.206465 5.162836 3.919291 3.984341 2.165253 5.552653 3.436118 5.060260 4.361110 2.859138 0.000000 9.206967 2.750628 7.629507 6.664546 8.902587 4.503608 7.713486 2.187032 7.722988 2.747764 8.888895 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7.816276 7.886876 7.267139 4.896866 3.450493 5.727238 4.678339 5.411750 2.168922 3.999107 3.916769 5.988945 5.151535 7.203448 6.584684 5.182550 1.095569 3.683638 3.439824 4.359622 2.181708 6.304026 2.482973 4.002296 5.013763 5.604209 4.749490 5.949780 0.000000 6.325624 7.365787 7.805946 8.375016 7.273706 8.059585 3.451111 5.167203 4.679990 5.956934 3.915997 4.143914 2.169257 5.794797 5.146322 6.187911 6.584075 7.373821 3.439160 3.845656 1.095529 5.583279 2.181115 4.668083 5.013100 3.987688 2.482395 6.729653 4.734771 5.805013 4.347862 3.428867 0.000000 10.324894 5.188278 9.588596 8.776815 10.414009 6.890874 8.304114 3.451974 8.730789 4.690168 9.239960 3.919473 7.161906 2.171394 8.326885 5.988175 9.345719 7.019424 9.184546 3.439049 7.092081 1.095163 8.174994 2.180132 10.170210 5.014678 6.531293 2.489968 7.510370 6.382759 10.075955 4.348457 6.398207 0.000000 6.578906 9.574590 9.257767 9.895895 8.002403 10.085393 3.947237 7.210167 5.416346 7.991648 3.440967 5.944588 3.442602 7.928253 6.390263 7.979375 7.711004 9.193948 2.181971 5.472954 2.182675 7.578618 1.095209 6.401526 4.339899 5.555817 4.338070 8.947244 6.369009 7.329354 2.515135 4.630195 2.516304 8.387911 0.000000 9.493933 6.577322 9.853482 9.256631 10.012835 8.000694 7.167944 3.946186 7.939753 5.415031 7.789376 3.442364 6.043313 3.441063 7.944806 6.387881 9.143357 7.708794 7.448329 2.182512 5.598355 2.181867 6.387605 1.095224 8.742748 4.338598 5.774673 4.340840 7.316813 6.363594 8.196253 2.517010 4.923438 2.514836 6.409680 0.000000 C18H12N2S4 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 0 372.4659999999997 AuxInfo=1/0/N:23,24,19,21,20,22,11,13,12,14,15,16,7,8,9,10,17,18,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:36SSSSN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1;s2;;;s1s7;s2s8;s7;s8;s7;s8;s9;s10;s3s5s15;s4s6s16;s11;s12;s13;s14;s19s21;s20s22;s11;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1786448 0.1564891 0.0878640 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= 17020 NPrTT= 83972 LenC2= 13910 LenP2D= 41527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.79D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 282 282 282 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2392.95758067025 -2392.79451265099 0.163068019260 -2393.28657097836 -0.492058327369 -2393.30497267803 -0.018401699665 -2393.28977093556 0.015201742465 -2393.40839351480 -0.118622579236 -2393.41589684742 -0.007503332624 -2393.41644409533 -0.000547247912 -2393.41659379671 -0.000149701379 -2393.41659445869 -0.000000661974 -2393.41659809059 -0.000003631900 -2393.41674400509 -0.000145914508 -2393.41675341019 -0.000009405094 -2393.41675249937 0.000000910819 -2393.41675348796 -0.000000988592 -2393.41675351310 -0.000000025140 -2393.41675351508 -0.000000001982 -2393.41675351520 -0.000000000122 -2393.41675351520 0.000000000005 -2393.41675351526 -0.000000000064 -2393.41675352 20 2.385044296066e+03 -1.044047885153e+04 3.263410600659e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285502 IEndB= 285502 NGot= 939524096 MDV= 939343147 LenX= 939343147 LenY= 939255090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 1.35D+03 2.01D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 5.02D+02 4.01D+00. 108 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 3.41D+00 2.82D-01. 108 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 3.91D-03 5.50D-03. 97 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 2.16D-06 9.35D-05. 28 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 3.35D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 6.26D-14 1.57D-08. 1 vectors produced by pass 7 Test12= 1.95D-14 1.00D-09 XBig12= 2.19D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 561 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.313 -4.541 407.680 40.140 1.938 145.105 740.387 -12.751 910.799 137.539 7.442 311.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5081.800S Sat Sep 9 21:38:30 2017 -88.15071 -88.14986 -88.12167 -88.12153 -14.04831 -14.04754 -9.98342 -9.98274 -9.97372 -9.97253 -9.95441 -9.95284 -9.93908 -9.93790 -9.93492 -9.93475 -9.93356 -9.93322 -9.93310 -9.93252 -9.93243 -9.93175 -9.93119 -9.93097 -7.75080 -7.74994 -7.72047 -7.72032 -5.77351 -5.77264 -5.76821 -5.76735 -5.76191 -5.76105 -5.74471 -5.74459 -5.74029 -5.74013 -5.72799 -5.72783 -0.89476 -0.89356 -0.80998 -0.80853 -0.76059 -0.75698 -0.73921 -0.71530 -0.70364 -0.70058 -0.69619 -0.69470 -0.67277 -0.63181 -0.59468 -0.59303 -0.57468 -0.57165 -0.53207 -0.52870 -0.50561 -0.49550 -0.49353 -0.48507 -0.45341 -0.44472 -0.43361 -0.42979 -0.42772 -0.42405 -0.40092 -0.39977 -0.39806 -0.39602 -0.39471 -0.38566 -0.37532 -0.36150 -0.35706 -0.35031 -0.34785 -0.34401 -0.33383 -0.32946 -0.32088 -0.31663 -0.31579 -0.29125 -0.28243 -0.26283 -0.26119 -0.25867 -0.25621 -0.25022 -0.24687 -0.22881 -0.22844 -0.22653 -0.22224 -0.13700 -0.11255 -0.10090 -0.06733 -0.06293 -0.06157 -0.05874 -0.04386 -0.03329 -0.00221 0.00197 0.00548 0.01504 0.03319 0.03625 0.06846 0.07557 0.08130 0.08704 0.08987 0.10681 0.11089 0.11140 0.11315 0.12577 0.13196 0.14138 0.14416 0.16520 0.16695 0.17185 0.18582 0.19881 0.20028 0.20068 0.20740 0.21601 0.22343 0.22879 0.24159 0.24709 0.25467 0.25915 0.25995 0.26659 0.26784 0.27853 0.28618 0.29089 0.29317 0.31005 0.31587 0.31652 0.32094 0.32850 0.33303 0.33524 0.33934 0.34165 0.34800 0.35265 0.35805 0.36624 0.36757 0.36927 0.37297 0.37882 0.38578 0.38691 0.38993 0.39156 0.39710 0.40103 0.40395 0.41265 0.41645 0.41912 0.42463 0.42559 0.43183 0.43754 0.44659 0.45711 0.45980 0.46089 0.47568 0.48255 0.49041 0.49634 0.50372 0.50732 0.52765 0.53035 0.54426 0.54871 0.55176 0.55520 0.56175 0.57401 0.57583 0.58426 0.59447 0.59704 0.59864 0.60416 0.61585 0.62244 0.62866 0.63639 0.64428 0.64980 0.65475 0.67487 0.68138 0.68534 0.69951 0.70139 0.74409 0.75390 0.76399 0.77198 0.78792 0.79665 0.85923 0.86875 0.87555 0.89458 0.90538 0.90920 0.91394 0.93425 0.93932 0.94615 0.96044 0.98042 0.98884 0.99165 1.02543 1.03407 1.04889 1.07613 1.11867 1.12153 1.15566 1.16816 1.17138 1.19646 1.22666 1.26298 1.27716 1.28905 1.32840 1.33291 1.40139 1.42316 1.45530 1.51688 5.05327 5.05513 5.08268 5.09559 5.09867 5.11696 5.12135 5.12665 5.16175 5.16944 5.19438 5.19790 7.33184 7.34497 7.42445 7.48414 22.26394 22.27970 22.44209 22.44949 22.49587 22.50080 22.53140 22.54175 22.58061 22.58502 22.64689 22.65365 22.66267 22.67211 22.71751 22.72463 22.75364 22.76299 31.45866 31.47546 191.56673 191.58468 191.68131 191.73567 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 S S S S N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.353231 0.351988 0.124564 0.126345 -0.279751 -0.282457 0.541702 0.529989 -0.311376 -0.307657 -0.375481 -0.356429 -0.358908 -0.375150 -0.218373 -0.214546 -0.231423 -0.229199 -0.230559 -0.229302 -0.233580 -0.229566 -0.244677 -0.245310 0.233605 0.235368 0.233831 0.234817 0.282574 0.284716 0.235613 0.236783 0.237656 0.235178 0.238299 0.237488 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 S S N N C C C C C C C C C C C C C C C C C C 0.353231 0.351988 0.124564 0.126345 -0.279751 -0.282457 0.541702 0.529989 -0.311376 -0.307657 -0.141876 -0.121061 -0.125078 -0.140333 0.064201 0.070170 -0.231423 -0.229199 0.005054 0.007481 0.004076 0.005612 -0.006378 -0.007822 0.00000 -2.03550880e-01 3.65492848e+00 9.47583959e-03 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