Gaussian 09 GINC-KIMIK2030 CBGUSER 000052770 EM64L-G09RevD.01 18-May-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 280.25969999999984 0 1 AuxInfo=1/0/N:21,19,20,17,18,8,9,11,12,16,13,5,14,6,15,10,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s6;s6;s1;s8s10;s9s10;s3;s3s4;s1;s4s13;s15;s15;s17;s18;s19s20;s5;s5;s8;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27519.inp" -scrdir="/scratch/" chk=000052770.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 000052770 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 32 16 14 14 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 15.9949146 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 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 2 2 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 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 10 15 7 5 13 14 14 16 7 22 23 7 8 9 11 24 12 25 11 12 26 27 16 28 29 17 18 30 19 31 20 32 21 33 21 34 35 1.7823 1.7868 1.248 1.4639 1.3538 1.3547 1.3145 1.3724 1.5355 1.0952 1.0952 1.4542 1.3949 1.3949 1.3948 1.0853 1.3949 1.0868 1.3948 1.3948 1.0873 1.0873 1.3751 1.081 1.0815 1.3927 1.3926 1.0802 1.3949 1.0871 1.3949 1.087 1.3948 1.0861 1.3948 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 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 10 5 5 13 14 3 3 3 7 7 22 7 7 8 2 2 5 6 6 11 6 6 12 1 1 11 8 8 10 9 9 10 3 3 16 3 3 4 1 1 17 4 4 13 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 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 15 13 14 14 16 7 22 23 22 23 23 8 9 9 5 6 6 11 24 24 12 25 25 11 12 12 10 26 26 10 27 27 16 28 28 4 29 29 17 18 18 13 30 30 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35 101.2671 125.5737 125.5121 108.9142 104.7621 113.6744 106.5778 106.5905 109.8701 109.8725 110.1496 120.0027 119.9957 120.0015 119.5377 120.7195 119.7428 119.9941 122.5235 117.4824 119.9958 121.4132 118.5911 120.0028 119.9982 119.9991 120.007 118.7032 121.2887 120.0026 118.9682 121.0291 104.0998 123.4487 132.4514 111.0612 123.3424 125.5963 119.85 119.8328 120.3171 111.1626 121.2914 127.546 119.8396 121.4431 118.7161 119.8411 121.1651 118.9939 119.996 120.0164 119.9875 119.9991 120.0116 119.9892 120.007 119.9958 119.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 13 13 13 14 14 14 5 5 14 14 5 5 13 13 16 16 14 14 3 3 22 22 23 23 8 8 9 9 7 7 9 9 7 7 8 8 6 6 24 24 6 6 25 25 1 1 12 12 1 1 11 11 3 3 28 28 1 1 18 18 1 1 17 17 15 15 31 31 15 15 32 32 17 17 33 33 18 18 34 34 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 15 15 5 5 5 5 5 5 13 13 13 13 14 14 14 14 14 14 16 16 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 11 12 17 18 7 22 23 7 22 23 16 28 16 28 4 29 4 29 3 29 13 30 2 6 2 6 2 6 2 5 2 5 11 24 11 24 12 25 12 25 10 26 10 26 10 27 10 27 8 26 8 26 9 27 9 27 4 30 4 30 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 59.9964 -119.9963 60.0062 -120.0148 -89.9996 31.181 148.8082 89.9869 -148.8326 -31.2054 179.9815 0.0917 -0.0068 -179.8967 179.9989 -0.0958 -0.0128 179.8925 0.0264 -179.8763 -0.0311 179.9442 -0.1649 179.9096 -119.4865 60.5881 119.1745 -60.751 -179.9137 0.0109 0.0753 179.9999 -179.9967 -0.0872 0.0143 179.9238 -179.9922 -0.0112 -0.0032 179.9778 -0.0144 179.6027 -179.9284 -0.3113 -0.0078 179.9545 -179.9893 -0.027 -179.9892 0.4038 0.0035 -179.6036 -179.9997 0.0388 0.0076 -179.9538 0.0235 -179.9499 179.899 -0.0744 179.9843 0.3812 0.0054 -179.5977 -179.9766 0.0603 0.0023 -179.9608 -0.0098 -179.9126 179.6041 -0.2988 -0.0056 -179.9916 179.9584 -0.0277 0.0065 -179.979 179.9094 -0.0761 0.0012 179.9867 179.9872 -0.0273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 10231 LenP2D= 32241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.25D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00178 0.00247 0.00827 0.01214 0.01467 0.01919 0.01992 0.02062 0.02095 0.02128 0.02143 0.02155 0.02157 0.02158 0.02159 0.02161 0.02166 0.02173 0.02195 0.02231 0.02237 0.02282 0.02298 0.02330 0.02370 0.02486 0.02653 0.03379 0.04839 0.05151 0.06336 0.10125 0.13583 0.15443 0.15823 0.15907 0.15995 0.15999 0.16001 0.16005 0.16011 0.16025 0.16039 0.16062 0.16249 0.20427 0.21921 0.22030 0.22086 0.22219 0.22367 0.23182 0.23546 0.23969 0.24279 0.24582 0.24879 0.25000 0.25680 0.26223 0.26937 0.28053 0.28887 0.33310 0.34180 0.34350 0.35124 0.35161 0.35174 0.35211 0.35254 0.35265 0.35273 0.35364 0.35696 0.35804 0.35877 0.36051 0.36215 0.37930 0.42265 0.42399 0.42592 0.43092 0.44693 0.45560 0.46330 0.46495 0.46543 0.46628 0.47192 0.47270 0.47437 0.49818 0.51353 0.53550 0.63180 0.84286 RFO step: Lambda=-2.64502827D-08. 1 2 3 0.00150541 0.00000111 0.00000000 0.00000070 0.00000007 0.00000007 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 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 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 3.46773 3.49149 2.38491 2.75430 2.64876 2.64114 2.54215 2.65805 2.93292 2.09360 2.08967 2.82212 2.68791 2.69205 2.66138 2.07004 2.65072 2.06929 2.67461 2.68713 2.06753 2.07021 2.63764 2.05295 2.05622 2.67180 2.67208 2.05473 2.67332 2.06852 2.67293 2.06862 2.67328 2.06974 2.67371 2.06977 2.07020 1.79459 2.21455 2.20415 1.86422 1.83521 1.98959 1.92012 1.89095 1.89454 1.90174 1.86269 2.15250 2.06386 2.06683 2.10754 2.12911 2.04651 2.11230 2.10966 2.06123 2.11133 2.06237 2.10948 2.15921 2.03136 2.09262 2.09067 2.09415 2.09836 2.09261 2.09503 2.09554 1.84632 2.13219 2.30410 1.94998 2.13909 2.19410 2.08609 2.08782 2.10766 1.92898 2.11394 2.24023 2.08499 2.09156 2.10663 2.08512 2.09180 2.10626 2.09695 2.08811 2.09811 2.09684 2.08834 2.09799 2.09479 2.09414 2.09425 -0.02851 3.11571 1.63944 -1.56261 -1.22619 0.90643 2.93665 1.88746 -2.26311 -0.23289 3.12735 0.01793 0.00929 -3.10013 -3.12833 0.01776 -0.01009 3.13600 0.00637 -3.13989 -0.00023 3.13473 0.05577 -3.09403 -2.09084 1.04254 2.17013 -0.97968 3.11948 -0.01379 -0.02291 3.12701 3.14070 -0.00181 -0.00009 3.14058 -3.13974 0.00094 0.00110 -3.14141 -0.00059 3.14101 -3.14129 0.00032 -0.00140 3.14051 3.14113 -0.00014 -3.13858 0.00300 0.00029 -3.14131 3.13977 -0.00214 0.00070 -3.14121 -0.00578 -3.14012 3.09917 -0.03518 3.08657 -0.05190 0.00614 -3.13233 -3.08795 0.04950 -0.00758 3.12987 -0.00159 -3.13903 3.13685 -0.00059 0.00445 3.13978 -3.13295 0.00238 -0.00146 -3.13762 3.13596 -0.00020 0.00002 3.13618 -3.13528 0.00089 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00009 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00012 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00006 -0.00003 0.00005 -0.00010 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00003 -0.00013 0.00012 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00015 0.00012 0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00005 -0.00002 0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00156 -0.00147 0.00097 0.00098 0.00080 0.00091 0.00093 0.00064 0.00076 0.00077 -0.00019 -0.00035 -0.00005 -0.00022 0.00019 0.00018 0.00006 0.00005 -0.00004 -0.00003 0.00001 -0.00004 -0.00079 -0.00071 -0.00091 -0.00083 -0.00088 -0.00080 0.00091 0.00083 0.00087 0.00080 0.00004 0.00012 0.00007 0.00015 -0.00006 -0.00006 -0.00009 -0.00008 0.00000 0.00010 -0.00007 0.00003 0.00004 0.00009 0.00003 0.00008 0.00004 -0.00006 -0.00006 -0.00016 -0.00006 -0.00010 0.00004 -0.00001 0.00003 0.00008 0.00022 0.00027 -0.00001 -0.00006 -0.00002 -0.00008 -0.00002 -0.00006 -0.00001 -0.00005 0.00003 0.00002 0.00008 0.00008 0.00004 0.00001 0.00008 0.00005 0.00000 -0.00004 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00007 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00004 0.00002 -0.00005 -0.00003 0.00000 0.00005 0.00000 0.00003 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00009 -0.00007 -0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00005 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00006 -0.00007 0.00001 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0.00004 0.00000 0.00005 -0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00011 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00015 -0.00009 0.00001 -0.00008 -0.00001 0.00003 -0.00004 0.00001 0.00007 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00016 0.00013 0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00005 -0.00003 0.00001 -0.00001 0.00000 -0.00009 0.00005 0.00004 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00175 -0.00154 0.00006 0.00006 0.00189 0.00203 0.00205 0.00150 0.00164 0.00166 0.00033 -0.00030 0.00065 0.00002 -0.00026 0.00008 -0.00058 -0.00024 0.00025 -0.00010 0.00018 -0.00016 -0.00105 -0.00101 -0.00126 -0.00122 -0.00121 -0.00117 0.00173 0.00169 0.00163 0.00159 -0.00015 -0.00007 -0.00004 0.00003 0.00007 0.00006 -0.00003 -0.00004 0.00006 0.00007 -0.00002 -0.00001 0.00009 0.00019 0.00010 0.00020 0.00022 0.00021 0.00001 0.00000 -0.00028 -0.00038 -0.00008 -0.00018 -0.00053 -0.00016 0.00019 0.00056 -0.00002 -0.00006 -0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00007 0.00003 0.00003 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 3.46786 3.49155 2.38488 2.75429 2.64874 2.64115 2.54214 2.65803 2.93289 2.09359 2.08969 2.82219 2.68795 2.69200 2.66134 2.07004 2.65076 2.06930 2.67466 2.68705 2.06754 2.07021 2.63764 2.05295 2.05622 2.67180 2.67204 2.05473 2.67333 2.06852 2.67294 2.06862 2.67327 2.06974 2.67370 2.06977 2.07020 1.79448 2.21454 2.20417 1.86421 1.83520 1.98961 1.92026 1.89086 1.89455 1.90167 1.86269 2.15253 2.06382 2.06684 2.10761 2.12908 2.04647 2.11229 2.10966 2.06124 2.11135 2.06236 2.10948 2.15904 2.03149 2.09265 2.09066 2.09419 2.09834 2.09259 2.09503 2.09556 1.84633 2.13224 2.30407 1.94998 2.13909 2.19410 2.08600 2.08788 2.10770 1.92899 2.11396 2.24021 2.08497 2.09154 2.10667 2.08510 2.09182 2.10625 2.09694 2.08814 2.09810 2.09683 2.08833 2.09801 2.09480 2.09412 2.09425 -0.03026 3.11417 1.63950 -1.56255 -1.22430 0.90845 2.93870 1.88896 -2.26147 -0.23123 3.12768 0.01763 0.00995 -3.10011 -3.12859 0.01784 -0.01067 3.13576 0.00662 -3.14000 -0.00004 3.13457 0.05473 -3.09504 -2.09210 1.04132 2.16892 -0.98085 3.12121 -0.01210 -0.02128 3.12859 3.14055 -0.00188 -0.00014 3.14061 -3.13967 0.00099 0.00107 -3.14146 -0.00054 3.14108 -3.14131 0.00031 -0.00131 3.14070 3.14124 0.00006 -3.13836 0.00321 0.00030 -3.14132 3.13949 -0.00252 0.00062 -3.14139 -0.00630 -3.14028 3.09936 -0.03462 3.08656 -0.05195 0.00613 -3.13238 -3.08795 0.04952 -0.00759 3.12988 -0.00156 -3.13905 3.13693 -0.00056 0.00448 3.13982 -3.13295 0.00239 -0.00148 -3.13764 3.13599 -0.00018 0.00000 3.13617 -3.13530 0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.007241 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.027536e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 10 15 7 5 13 14 14 16 7 22 23 7 8 9 11 24 12 25 11 12 26 27 16 28 29 17 18 30 19 31 20 32 21 33 21 34 35 1.835 1.8476 1.262 1.4575 1.4017 1.3976 1.3452 1.4066 1.552 1.1079 1.1058 1.4934 1.4224 1.4246 1.4083 1.0954 1.4027 1.095 1.4153 1.422 1.0941 1.0955 1.3958 1.0864 1.0881 1.4139 1.414 1.0873 1.4147 1.0946 1.4145 1.0947 1.4146 1.0953 1.4149 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 13 14 3 3 3 7 7 22 7 7 8 2 2 5 6 6 11 6 6 12 1 1 11 8 8 10 9 9 10 3 3 16 3 3 4 1 1 17 4 4 13 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 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 15 13 14 14 16 7 22 23 22 23 23 8 9 9 5 6 6 11 24 24 12 25 25 11 12 12 10 26 26 10 27 27 16 28 28 4 29 29 17 18 18 13 30 30 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35 102.8224 126.8844 126.2883 106.8122 105.1498 113.9951 110.0145 108.3435 108.5489 108.9618 106.7246 123.329 118.2503 118.4206 120.753 121.9889 117.2563 121.0261 120.8744 118.0995 120.9706 118.165 120.8644 123.7134 116.3882 119.8982 119.7865 119.9861 120.2273 119.8979 120.0365 120.0656 105.7866 122.1655 132.0154 111.7255 122.561 125.7129 119.5244 119.6233 120.7601 110.5227 121.12 128.356 119.4612 119.8375 120.7011 119.4686 119.8514 120.6796 120.1466 119.6401 120.2129 120.1399 119.6533 120.2058 120.0224 119.9852 119.9917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 10 10 13 13 13 14 14 14 5 5 14 14 5 5 13 13 16 16 14 14 3 3 22 22 23 23 8 8 9 9 7 7 9 9 7 7 8 8 6 6 24 24 6 6 25 25 1 1 12 12 1 1 11 11 3 3 28 28 1 1 18 18 1 1 17 17 15 15 31 31 15 15 32 32 17 17 33 33 18 18 34 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 15 15 5 5 5 5 5 5 13 13 13 13 14 14 14 14 14 14 16 16 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 11 12 17 18 7 22 23 7 22 23 16 28 16 28 4 29 4 29 3 29 13 30 2 6 2 6 2 6 2 5 2 5 11 24 11 24 12 25 12 25 10 26 10 26 10 27 10 27 8 26 8 26 9 27 9 27 4 30 4 30 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 -1.6334 178.5172 93.9329 -89.5312 -70.2555 51.9344 168.2577 108.1432 -129.6669 -13.3435 179.1841 1.0271 0.5324 -177.6246 -179.2403 1.0176 -0.5782 179.6797 0.365 -179.9027 -0.0129 179.6067 3.1956 -177.2751 -119.7964 59.733 124.3392 -56.1314 178.7332 -0.79 -1.3125 179.1644 179.949 -0.1039 -0.0053 179.9418 -179.8937 0.0536 0.0629 -179.9897 -0.034 179.9667 -179.9825 0.0182 -0.0805 179.9378 179.9736 -0.0081 -179.8276 0.1718 0.0168 -179.9839 179.8955 -0.1228 0.04 -179.9783 -0.3309 -179.9157 177.5691 -2.0156 176.8477 -2.9734 0.3521 -179.469 -176.9262 2.8359 -0.4341 179.3281 -0.091 -179.8535 179.7285 -0.0339 0.2552 179.8963 -179.5049 0.1362 -0.0837 -179.7726 179.6774 -0.0115 0.001 179.6898 -179.6381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.25969999999984 AuxInfo=1/0/N:21,19,20,17,18,8,9,11,12,16,13,5,14,6,15,10,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s6;s6;s1;s8s10;s9s10;s3;s3s4;s1;s4s13;s15;s15;s17;s18;s19s20;s5;s5;s8;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.749402 0.000000 8.327459 2.750366 0.000000 10.366176 4.230102 2.200645 0.000000 6.917623 2.409223 1.463936 3.607873 0.000000 4.571975 2.350751 3.856117 5.851731 2.586044 0.000000 6.026136 1.247955 2.511155 4.440610 1.535456 1.454161 0.000000 4.058496 3.603008 4.369255 6.469147 2.916111 1.394907 2.467577 0.000000 4.058498 2.792294 4.978299 6.818123 3.865882 1.394893 2.467478 2.416055 0.000000 1.782270 4.997840 6.567954 8.599108 5.180148 2.789704 4.243866 2.415959 2.415987 0.000000 2.758246 4.765211 5.764075 7.854995 4.310093 2.415925 3.746535 1.394845 2.789683 1.394766 0.000000 2.758232 4.186083 6.238398 8.144798 5.001805 2.415962 3.746513 2.789728 1.394880 1.394825 2.415845 0.000000 9.158477 3.391754 1.353792 2.266528 2.506344 4.717275 3.378708 5.269102 5.749573 7.408274 6.639124 7.026571 0.000000 9.159856 3.389634 1.354670 1.314484 2.506424 4.717873 3.378543 5.270284 5.749946 7.409480 6.640573 7.027286 2.203823 0.000000 1.786813 7.434700 8.731296 10.668535 7.310865 5.223753 6.611656 4.500185 4.948353 2.759279 3.227251 3.827334 9.736650 9.388469 0.000000 10.360652 4.208183 2.151924 1.372410 3.581412 5.837545 4.420089 6.456960 6.806517 8.591274 7.845927 8.136056 1.375132 2.128550 10.856914 0.000000 2.758560 7.246473 8.620894 10.389119 7.281159 5.246644 6.528757 4.727932 4.913049 3.225265 3.713699 3.946487 9.734730 9.096764 1.392729 10.738522 0.000000 2.758197 8.481654 9.479317 11.445479 8.036402 6.193503 7.543434 5.238443 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12.322503 13.287873 13.048590 13.513880 5.016727 5.362787 7.263929 7.447777 9.662480 9.836424 2.798177 4.238879 0.000000 2.944196 8.305342 9.298937 11.237524 7.901807 6.023492 7.393743 5.107656 5.915017 3.743227 3.884447 4.904711 10.415023 9.911576 2.176510 11.515152 1.094616 3.446250 2.186473 3.927577 3.448006 7.906775 7.372301 5.561291 6.863022 3.418968 5.249005 10.427914 9.461473 12.557994 0.000000 2.946897 8.156344 9.207293 11.457601 7.788344 5.902039 7.263759 5.003158 5.795922 3.666339 3.803276 4.806390 9.881025 10.291422 2.176834 11.225376 3.446363 1.094668 3.927485 2.186101 3.447897 7.286715 7.769206 5.462373 6.738122 3.370171 5.161524 9.466356 10.272510 12.110239 4.343931 0.000000 5.001169 10.077543 10.526390 12.414606 9.146727 7.734978 9.000192 6.528943 7.945774 5.729820 5.409679 7.063919 11.675452 11.079413 3.434661 12.748940 2.175635 3.928124 1.095258 3.444429 2.181775 8.966373 8.505586 6.614509 8.979949 4.522721 7.549909 11.720804 10.568673 13.802674 2.515210 5.022710 0.000000 5.002696 9.951824 10.441456 12.610473 9.044913 7.637705 8.890261 6.444210 7.855171 5.678216 5.348995 6.994359 11.196918 11.417107 3.434811 12.483344 3.928276 2.175608 3.444361 1.095277 2.181920 8.419685 8.848598 6.527726 8.882592 4.483073 7.488319 10.868801 11.297863 13.391826 5.022825 2.514906 4.351516 0.000000 5.762093 10.797162 11.048224 13.056463 9.660954 8.417339 9.652940 7.095203 8.746109 6.476932 6.002118 7.895364 12.030867 11.780959 3.916004 13.195729 3.444012 3.443980 2.179533 2.179808 1.095502 9.195904 9.181859 7.041612 9.825510 4.965688 8.442275 11.918351 11.434319 14.188130 4.353854 4.353743 2.513294 2.513521 0.000000 0.7042604 0.0966600 0.0892220 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= 234 234 234 234 234 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 10055 LenP2D= 31545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 234 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1237.41642146908 -1237.39080542763 0.025616041449 -1237.64498723504 -0.254181807410 -1237.69194065520 -0.046953420157 -1237.75143336807 -0.059492712874 -1237.75567452109 -0.004241153019 -1237.75643960702 -0.000765085925 -1237.75647844360 -0.000038836582 -1237.75649124490 -0.000012801305 -1237.75654984730 -0.000058602394 -1237.75654910478 0.000000742516 -1237.75655016445 -0.000001059673 -1237.75655027865 -0.000000114196 -1237.75655033447 -0.000000055818 -1237.75655033715 -0.000000002678 -1237.75655033722 -0.000000000074 -1237.75655033723 -0.000000000010 -1237.75655034 17 1.234034885538e+03 -6.035728964138e+03 1.995831801376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63874290e+00 -4.33618978e-01 1.18807862e+00 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 16 8 7 7 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 0.016506840 0.033912547 0.007793230 -0.015262633 0.010400469 -0.016131403 0.058408995 0.004143212 0.007690569 -0.029867297 -0.014411710 -0.015636415 -0.011431958 -0.002795977 -0.000699280 -0.006101642 -0.007590134 0.005541476 -0.014501706 -0.002690134 -0.002376670 0.012527083 -0.006825322 0.010620738 0.005666402 0.013265299 -0.009548068 -0.000301989 -0.004937644 -0.000878780 -0.002974246 -0.010379843 0.010299886 -0.003597656 0.010505860 -0.008427670 -0.013846798 0.020488664 0.017838693 0.019715682 -0.021531482 -0.021506863 -0.002537166 -0.004722867 0.001200075 -0.035804274 0.011450862 0.008849566 -0.004740025 -0.000325205 -0.014673642 0.005802188 0.002718300 0.014013982 -0.001765863 -0.004535784 -0.008919236 0.007409042 -0.005633643 0.005756966 0.006012972 -0.012624554 -0.001732318 0.006470464 -0.001196731 0.006660694 0.007466312 -0.004430689 0.003202365 -0.004810290 -0.003688142 0.002450339 -0.006967984 -0.000614782 -0.002165461 0.005579210 -0.000940880 0.002422305 0.004767378 0.002643528 -0.001939202 0.000217920 0.002624044 0.001743924 0.003246477 -0.002109436 -0.002290488 -0.005240789 0.001097341 0.000836957 -0.003702327 0.004805491 -0.002038504 -0.001317290 0.004416309 0.004352001 -0.001103615 -0.002216366 -0.005827326 0.003370574 -0.002402538 0.004710361 0.002708006 -0.005868061 -0.001192802 0.058408995 0.011434997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1237.77906992944 -1237.77910027946 -0.000030350026 -1237.77910014064 0.000000138820 -1237.77910042767 -0.000000287028 -1237.77910048549 -0.000000057814 -1237.77910049611 -0.000000010620 -1237.77910049635 -0.000000000243 -1237.77910049643 -0.000000000078 -1237.77910049643 0.000000000000 -1237.77910050 9 1.232553963076e+03 -5.966343175156e+03 1.962068574935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.116038 -18.767501 -14.057042 -13.975467 -10.004266 -9.967642 -9.966886 -9.962234 -9.941446 -9.939245 -9.936716 -9.936657 -9.936492 -9.934828 -9.934481 -9.934340 -9.932512 -9.932124 -9.930196 -9.922520 -9.904145 -7.717375 -5.740677 -5.735272 -5.726773 -0.965669 -0.929132 -0.816004 -0.810680 -0.804507 -0.752117 -0.716458 -0.703312 -0.702804 -0.691339 -0.665995 -0.651337 -0.586905 -0.576129 -0.573360 -0.552186 -0.536549 -0.531702 -0.508952 -0.492058 -0.477437 -0.470631 -0.438582 -0.436366 -0.430276 -0.428152 -0.422012 -0.412361 -0.401630 -0.401007 -0.385695 -0.383758 -0.380653 -0.366992 -0.363162 -0.355318 -0.353243 -0.352199 -0.333623 -0.332712 -0.330267 -0.324809 -0.307796 -0.277183 -0.255918 -0.253111 -0.252383 -0.235917 -0.218237 -0.212639 -0.202499 -0.195269 -0.108319 -0.074831 -0.069246 -0.059539 -0.021540 -0.011898 -0.007658 0.014811 0.028165 0.066193 0.070653 0.079190 0.085529 0.093526 0.095335 0.110719 0.111629 0.118734 0.120743 0.124358 0.126503 0.133463 0.134116 0.138047 0.146687 0.156574 0.163728 0.175115 0.180680 0.189481 0.194122 0.201381 0.202432 0.215744 0.234507 0.240227 0.242403 0.244359 0.251891 0.261469 0.267927 0.269787 0.277929 0.285721 0.291449 0.298093 0.305117 0.310969 0.314573 0.315882 0.319635 0.329460 0.332486 0.339259 0.342745 0.346436 0.347023 0.354755 0.359316 0.361138 0.368944 0.374671 0.378078 0.378687 0.383490 0.386069 0.387963 0.399106 0.403068 0.403595 0.409937 0.424581 0.426305 0.432400 0.439639 0.446369 0.455325 0.467453 0.470556 0.477830 0.489111 0.497450 0.504334 0.515658 0.526385 0.553575 0.573867 0.579262 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74105 1.22732 0.97830 1.00675 1.08132 0.86757 1.78956 1.79571 1.81000 0.21193 0.21123 0.20897 0.59097 0.66642 0.84886 0.32338 0.49856 0.88662 1.13256 0.85912 0.97873 0.86849 1.23625 1.15703 0.96679 0.34774 0.30065 0.34740 1.15923 0.83106 0.83645 0.66397 0.96919 1.08860 1.02745 0.04870 0.31619 0.16189 1.15987 0.83031 0.89406 0.76231 1.04688 0.90273 0.94367 0.16458 0.25225 0.14054 1.17424 0.81418 0.72779 0.70296 0.78348 0.92403 0.96233 0.06184 0.14195 0.19870 1.17434 0.81391 0.75071 0.46558 0.89492 0.91195 0.80669 -0.11644 -0.22483 0.21762 1.17463 0.81378 0.79036 0.35326 0.90902 0.86921 0.68290 0.04715 0.06322 0.18256 1.17439 0.81394 0.75153 0.58680 0.92287 0.92887 0.75612 0.01887 0.15377 0.24427 1.17441 0.81400 0.75706 0.55643 0.93527 0.93011 0.73483 0.09845 0.13363 0.20442 1.17450 0.81393 0.75072 0.64273 0.83985 0.93308 0.77767 -0.00541 0.03091 0.25062 1.17435 0.81401 0.74984 0.53335 0.92657 0.91498 0.78250 -0.01358 0.06568 0.21437 1.17436 0.81408 0.75114 0.54194 0.91282 0.92474 0.78289 -0.03172 0.13937 0.23045 1.17436 0.81433 0.76311 0.41856 0.87198 0.86402 0.86726 0.01179 0.20916 0.16600 1.17438 0.81437 0.77685 0.40427 0.84329 0.85859 0.88156 0.12063 0.20183 0.13635 1.17444 0.81399 0.74446 0.59931 0.82001 0.81860 0.92792 0.23065 0.05913 0.03453 1.17438 0.81430 0.76269 0.49074 0.94200 0.82540 0.83389 0.15305 0.19848 0.12699 1.17443 0.81406 0.75797 0.52374 0.78740 0.87426 0.93897 0.16562 -0.00288 0.19700 1.17443 0.81406 0.75788 0.52252 0.78614 0.89488 0.91973 0.16094 0.09701 0.09980 1.17443 0.81416 0.75777 0.51932 0.78718 0.88607 0.92755 0.18707 0.10261 0.05500 1.17443 0.81416 0.75772 0.51956 0.78773 0.87463 0.93843 0.19064 0.02675 0.12837 1.17444 0.81417 0.75784 0.53524 0.78931 0.89991 0.90820 0.21756 0.15008 -0.02287 0.50743 0.23704 0.50813 0.24575 0.51844 0.24061 0.50879 0.20940 0.51197 0.22856 0.51317 0.23790 0.51149 0.22787 0.51321 0.23385 0.51414 0.23628 0.51273 0.22374 0.51276 0.22349 0.51447 0.24798 0.51448 0.24803 0.51468 0.24852 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 S O N N 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 0.255487 -0.194742 -0.102742 -0.097197 -0.491497 0.305551 0.113913 -0.351422 -0.338616 -0.208596 -0.162082 -0.240075 -0.160571 -0.212124 -0.223043 -0.321917 -0.230591 -0.227379 -0.211160 -0.212416 -0.223889 0.255531 0.246122 0.240950 0.281809 0.259471 0.248928 0.260643 0.252945 0.249580 0.263530 0.263755 0.237556 0.237490 0.236798 0.00000 3.41204681e+00 -1.00086067e+00 6.79137066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.6726 -2.5439 1.7262 9.2013 -168.7740 -126.1582 -122.0678 -14.2143 -7.0522 1.5112 -29.7741 12.8418 16.9322 -14.2143 -7.0522 1.5112 339.5958 -36.4876 17.9988 38.6870 -28.6530 87.8835 -7.5952 -21.4557 -6.3068 -5.3927 -15777.7568 -1526.6521 -551.8732 -916.0321 -180.8981 -43.5448 79.4822 241.6778 119.8207 -2570.8117 -2146.2430 -357.1642 63.3595 84.7587 -34.6220 0 -1237.7791005 5.907E-9 1.665E-5 -22.136284,9.5475847,12.5886993,-10.5679848,-5.2431628,1.1235309 C01 [X(C17H14N2O1S1)] 3.4120468 -1.0008607 0.6791371 @ 0.000034608 -0.000004270 -0.000011213 0.000013515 -0.000015067 -0.000020020 -0.000010733 -0.000036332 -0.000002823 0.000006828 -0.000003354 0.000004773 0.000010142 0.000009151 0.000030324 0.000026192 0.000043186 -0.000006168 -0.000045656 0.000009583 0.000008975 0.000024531 -0.000016972 -0.000015468 -0.000039721 -0.000031118 0.000018838 -0.000052042 0.000036123 -0.000003666 -0.000018694 -0.000027954 -0.000000134 0.000058887 -0.000022080 -0.000008311 0.000013189 0.000040371 -0.000025987 -0.000009248 0.000019512 0.000005244 -0.000006354 -0.000003386 -0.000020029 -0.000003802 -0.000024783 0.000007154 -0.000012361 0.000016519 0.000010507 0.000005497 0.000000118 0.000006819 0.000013800 -0.000014327 0.000007347 0.000001185 0.000005876 0.000014896 -0.000008811 0.000006831 -0.000010414 0.000005152 0.000000910 -0.000005437 -0.000004395 -0.000005611 -0.000001178 -0.000001551 0.000004222 0.000003723 0.000002794 0.000002788 -0.000007194 0.000006277 0.000004623 0.000006158 -0.000009536 0.000004148 0.000005159 0.000001243 -0.000002118 0.000003885 -0.000000129 0.000000030 0.000001033 0.000000584 0.000004180 -0.000001944 -0.000000954 -0.000002929 -0.000000444 -0.000001891 0.000004031 -0.000003851 -0.000001251 -0.000004200 0.000005374 -0.000000306 0.000002410 0.000001394 0.000003010 -0.000000111 0.000002680 280.25969999999984 AuxInfo=1/0/N:21,19,20,17,18,8,9,11,12,16,13,5,14,6,15,10,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s6;s6;s1;s8s10;s9s10;s3;s3s4;s1;s4s13;s15;s15;s17;s18;s19s20;s5;s5;s8;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000052770 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H14N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.25969999999984 0 1 AuxInfo=1/0/N:21,19,20,17,18,8,9,11,12,16,13,5,14,6,15,10,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s6;s6;s1;s8s10;s9s10;s3;s3s4;s1;s4s13;s15;s15;s17;s18;s19s20;s5;s5;s8;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28506.inp" -scrdir="/scratch/" chk=000052770-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 000052770 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 32 16 14 14 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 15.9949146 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 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 2 2 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 (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| 0.000122 0.000035 0.104108 0.029064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.034591e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1533.9415283678 246 572 246 77 77 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 35 35 35 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 0 280.25969999999984 AuxInfo=1/0/N:21,19,20,17,18,8,9,11,12,16,13,5,14,6,15,10,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s6;s6;s1;s8s10;s9s10;s3;s3s4;s1;s4s13;s15;s15;s17;s18;s19s20;s5;s5;s8;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.868912 0.000000 8.480462 2.801784 0.000000 10.611729 4.474349 2.270460 0.000000 7.078088 2.450448 1.457513 3.672301 0.000000 4.677264 2.412442 3.881810 6.004686 2.600392 0.000000 6.167962 1.262038 2.524473 4.590590 1.552034 1.493401 0.000000 4.168228 3.710243 4.441584 6.613220 2.991885 1.422383 2.566647 0.000000 4.099176 2.842374 5.028383 7.028205 3.902092 1.424570 2.504715 2.445682 0.000000 1.835043 5.092648 6.653718 8.789058 5.265292 2.844594 4.337068 2.442752 2.444996 0.000000 2.872926 4.876264 5.849597 8.010009 4.399933 2.464065 3.852163 1.408342 2.826669 1.415344 0.000000 2.776481 4.244908 6.303304 8.351810 5.060706 2.460399 3.805605 2.823780 1.402702 1.421968 2.455926 0.000000 9.310229 3.181848 1.401662 2.302877 2.557608 4.695542 3.282968 5.393286 5.686678 7.486631 6.779144 7.010546 0.000000 9.399875 3.728689 1.397629 1.345250 2.547347 4.884804 3.574431 5.387966 5.994679 7.594885 6.767907 7.256809 2.247499 0.000000 1.847617 7.838294 8.929020 11.074367 7.473849 5.458159 6.910869 4.494071 5.318447 2.878535 3.094554 4.211152 9.846189 9.805683 0.000000 10.557597 4.181376 2.231002 1.406581 3.653732 5.897042 4.433974 6.605595 6.855916 8.724106 8.008371 8.211489 1.395782 2.185679 11.092878 0.000000 2.826181 8.442524 9.331717 11.362047 7.896804 6.068040 7.463664 5.016534 6.047203 3.705271 3.708672 5.023914 10.385853 10.045594 1.413857 11.548259 0.000000 2.827688 8.358892 9.278920 11.484531 7.831529 5.999078 7.389980 4.955419 5.980769 3.660790 3.659670 4.969223 10.085036 10.258251 1.414002 11.384427 2.458323 0.000000 4.144579 9.465593 10.038326 12.031850 8.619524 7.075564 8.397459 5.870830 7.238655 4.930705 4.661111 6.306548 11.113691 10.710530 2.442892 12.255382 1.414661 2.832878 0.000000 4.145523 9.390067 9.987884 12.145660 8.558445 7.015490 8.330919 5.817538 7.182484 4.896748 4.621204 6.262516 10.832458 10.908071 2.442931 12.100055 2.833011 1.414455 2.450696 0.000000 4.666805 9.901396 10.348637 12.407930 8.929189 7.500421 8.795370 6.229067 7.739774 5.425481 5.052178 6.838191 11.324444 11.123548 2.820505 12.518201 2.452050 2.451987 1.414636 1.414864 0.000000 6.999621 3.148508 2.111181 4.302030 1.107886 2.856549 2.174903 2.918104 4.199408 5.244948 4.256683 5.218498 2.841298 3.308500 7.232509 4.067558 7.748541 7.395242 8.371639 8.045220 8.510095 0.000000 6.959686 3.175883 2.088447 3.950027 1.105805 2.836234 2.178752 2.883729 4.179875 5.208942 4.218060 5.190137 3.415906 2.645925 7.200705 4.284718 7.433084 7.657215 8.085888 8.290244 8.491614 1.776320 0.000000 5.025812 4.076090 4.059819 6.185482 2.632070 2.195957 2.821865 1.095420 3.449428 3.423403 2.153284 3.918939 5.086625 4.940753 5.021241 6.247782 5.400596 5.341893 6.031442 5.977604 6.297252 2.379641 2.345110 0.000000 4.953650 2.485799 5.088240 6.903578 4.212446 2.168201 2.671346 3.430468 1.095023 3.444818 3.921523 2.177752 5.577312 6.011786 6.319571 6.660354 7.057303 6.988104 8.286527 8.226964 8.809134 4.643745 4.633158 4.348239 0.000000 3.040712 5.842413 6.476471 8.610327 5.023260 3.452649 4.736452 2.172711 3.920759 2.181601 1.094092 3.449526 7.449426 7.341070 2.575683 8.661784 3.037164 3.004943 3.762119 3.734986 4.063860 4.751794 4.710747 2.471176 5.015589 0.000000 2.871937 4.895839 7.196704 9.173283 6.030910 3.451511 4.673708 3.919290 2.169352 2.187007 3.448712 1.095510 7.825161 8.131988 4.589660 8.998006 5.436261 5.388266 6.790707 6.752023 7.357441 6.228343 6.201457 5.014422 2.512834 4.355931 0.000000 9.061427 3.162199 2.183156 3.369725 2.865469 4.594915 3.307776 5.328541 5.481638 7.276349 6.647621 6.766537 1.086375 3.283135 9.645560 2.271186 10.320612 9.780900 11.072355 10.571202 11.189738 2.858815 3.893554 5.118949 5.351231 7.343822 7.539043 0.000000 9.252392 4.170576 2.185012 2.168533 2.857578 4.974827 3.859771 5.330498 6.096784 7.503738 6.638144 7.265135 3.287540 1.088102 9.577770 3.245922 9.669009 10.125355 10.295069 10.721973 10.802889 3.694280 2.514757 4.845627 6.207692 7.141588 8.156848 4.276603 0.000000 11.497468 4.990479 3.295124 2.177525 4.686126 6.844000 5.376195 7.600770 7.727532 9.668814 8.994637 9.097035 2.239200 3.217577 12.072672 1.087317 12.574771 12.322503 13.287873 13.048591 13.513880 5.016727 5.362788 7.263929 7.447777 9.662480 9.836425 2.798178 4.238880 0.000000 2.944197 8.305341 9.298937 11.237525 7.901807 6.023492 7.393743 5.107656 5.915017 3.743227 3.884447 4.904711 10.415022 9.911576 2.176510 11.515152 1.094617 3.446250 2.186473 3.927577 3.448006 7.906775 7.372300 5.561291 6.863023 3.418969 5.249005 10.427914 9.461473 12.557994 0.000000 2.946897 8.156343 9.207292 11.457601 7.788344 5.902039 7.263759 5.003158 5.795922 3.666339 3.803275 4.806390 9.881024 10.291422 2.176835 11.225376 3.446363 1.094669 3.927485 2.186102 3.447897 7.286715 7.769205 5.462373 6.738122 3.370171 5.161523 9.466356 10.272509 12.110239 4.343932 0.000000 5.001169 10.077542 10.526390 12.414606 9.146727 7.734978 9.000192 6.528943 7.945774 5.729819 5.409679 7.063919 11.675451 11.079413 3.434661 12.748940 2.175634 3.928124 1.095258 3.444428 2.181775 8.966373 8.505585 6.614509 8.979949 4.522721 7.549908 11.720804 10.568672 13.802674 2.515210 5.022710 0.000000 5.002696 9.951824 10.441457 12.610473 9.044913 7.637705 8.890262 6.444211 7.855171 5.678216 5.348995 6.994359 11.196918 11.417107 3.434812 12.483344 3.928277 2.175609 3.444361 1.095278 2.181921 8.419685 8.848597 6.527726 8.882592 4.483073 7.488319 10.868800 11.297863 13.391827 5.022826 2.514906 4.351516 0.000000 5.762093 10.797162 11.048225 13.056464 9.660955 8.417339 9.652940 7.095204 8.746110 6.476931 6.002118 7.895365 12.030867 11.780959 3.916004 13.195729 3.444012 3.443980 2.179533 2.179808 1.095502 9.195905 9.181858 7.041613 9.825510 4.965688 8.442275 11.918351 11.434319 14.188131 4.353854 4.353744 2.513294 2.513521 0.000000 C17H14N2OS 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 0 280.25969999999984 AuxInfo=1/0/N:21,19,20,17,18,8,9,11,12,16,13,5,14,6,15,10,7,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:35SO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s6;s6;s1;s8s10;s9s10;s3;s3s4;s1;s4s13;s15;s15;s17;s18;s19s20;s5;s5;s8;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7042604 0.0966600 0.0892220 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= 12561 NPrTT= 64028 LenC2= 10055 LenP2D= 31545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 234 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1237.44014824319 -1237.35651788014 0.083630363052 -1237.65986443874 -0.303346558604 -1237.64485635425 0.015008084486 -1237.76107903220 -0.116222677948 -1237.77697017306 -0.015891140856 -1237.77878969660 -0.001819523542 -1237.77893602566 -0.000146329059 -1237.77896498990 -0.000028964245 -1237.77903956530 -0.000074575401 -1237.77903858934 0.000000975962 -1237.77903999772 -0.000001408376 -1237.77904001012 -0.000000012398 -1237.77904005193 -0.000000041814 -1237.77904005619 -0.000000004264 -1237.77904005655 -0.000000000359 -1237.77904005653 0.000000000024 -1237.77904005656 -0.000000000035 -1237.77904006 18 1.232554371261e+03 -5.966344203669e+03 1.962069263984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062854. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 8.29D+02 2.24D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 3.07D+02 3.93D+00. 105 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.18D+00 1.19D-01. 105 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.23D-03 3.23D-03. 91 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.37D-07 3.89D-05. 18 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.55D-11 2.73D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.17D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 532 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.557 -27.850 190.157 -1.417 5.625 150.777 580.566 -58.371 389.400 -1.964 15.689 300.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2654S 2017-05-18T07:12:25.000+02:00 -88.11602 -18.76750 -14.05703 -13.97546 -10.00426 -9.96764 -9.96688 -9.96221 -9.94144 -9.93924 -9.93670 -9.93666 -9.93649 -9.93482 -9.93447 -9.93433 -9.93251 -9.93212 -9.93019 -9.92252 -9.90414 -7.71736 -5.74066 -5.73525 -5.72676 -0.96567 -0.92913 -0.81600 -0.81068 -0.80450 -0.75211 -0.71646 -0.70331 -0.70280 -0.69134 -0.66599 -0.65133 -0.58690 -0.57613 -0.57336 -0.55218 -0.53655 -0.53170 -0.50895 -0.49205 -0.47743 -0.47063 -0.43858 -0.43636 -0.43027 -0.42815 -0.42201 -0.41236 -0.40163 -0.40100 -0.38569 -0.38376 -0.38065 -0.36699 -0.36316 -0.35531 -0.35324 -0.35220 -0.33362 -0.33271 -0.33026 -0.32481 -0.30779 -0.27718 -0.25592 -0.25311 -0.25238 -0.23591 -0.21823 -0.21263 -0.20249 -0.19526 -0.10832 -0.07483 -0.06924 -0.05953 -0.02154 -0.01189 -0.00765 0.01482 0.02817 0.06620 0.07066 0.07919 0.08553 0.09353 0.09534 0.11072 0.11164 0.11874 0.12075 0.12436 0.12651 0.13347 0.13412 0.13805 0.14670 0.15659 0.16374 0.17514 0.18068 0.18950 0.19412 0.20139 0.20245 0.21578 0.23455 0.24023 0.24241 0.24436 0.25190 0.26151 0.26796 0.26980 0.27795 0.28574 0.29146 0.29812 0.30513 0.31097 0.31462 0.31590 0.31965 0.32949 0.33251 0.33927 0.34274 0.34644 0.34708 0.35482 0.35935 0.36119 0.36893 0.37470 0.37810 0.37869 0.38350 0.38612 0.38799 0.39912 0.40309 0.40362 0.40995 0.42459 0.42631 0.43240 0.43964 0.44639 0.45534 0.46746 0.47056 0.47782 0.48912 0.49746 0.50434 0.51567 0.52637 0.55359 0.57389 0.57926 0.58520 0.58923 0.59414 0.60331 0.60561 0.61750 0.62336 0.63871 0.64687 0.65191 0.65957 0.68967 0.70555 0.72821 0.74683 0.74919 0.76727 0.78445 0.80466 0.81836 0.83295 0.83596 0.86710 0.86968 0.88463 0.88528 0.89606 0.90297 0.91559 0.92470 0.93485 0.96924 0.99313 1.00842 1.01024 1.03069 1.03627 1.06420 1.06636 1.09658 1.12881 1.13132 1.13923 1.18129 1.18840 1.22546 1.23444 1.24947 1.28040 1.30361 1.33807 1.43441 1.46055 1.47153 1.48781 1.66179 5.12592 5.13856 5.24034 7.49527 22.26504 22.28371 22.41604 22.46901 22.48878 22.50600 22.52384 22.54538 22.56814 22.58666 22.61079 22.62989 22.64059 22.66110 22.70653 22.74389 22.76390 31.45971 31.51851 41.53189 191.76150 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 S O N N 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 0.255405 -0.194814 -0.102822 -0.097229 -0.491653 0.305530 0.114107 -0.351410 -0.338582 -0.208457 -0.162155 -0.240153 -0.160596 -0.211990 -0.222771 -0.321949 -0.230773 -0.227410 -0.211175 -0.212419 -0.223864 0.255573 0.246139 0.240965 0.281776 0.259470 0.248942 0.260662 0.252914 0.249599 0.263552 0.263758 0.237560 0.237474 0.236795 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 S O N N C C C C C C C C C C C C C C C C C 0.255405 -0.194814 -0.102822 -0.097229 0.010060 0.305530 0.114107 -0.110444 -0.056807 -0.208457 0.097315 0.008789 0.100066 0.040923 -0.222771 -0.072350 0.032779 0.036347 0.026385 0.025056 0.012930 0.00000 3.39850710e+00 -1.08269628e+00 6.18412828e-01 3.39556760e+02 -2.78503245e+01 1.90156533e+02 -1.41669470e+00 5.62540922e+00 1.50777484e+02 -8.7208 -5.5282 -3.8246 -0.0008 0.0003 0.0009 5.9751 10.5756 20.4942 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.3287 10.5362 20.4593 31.5678 37.7738 64.3059 72.4489 81.4381 131.0822 197.8656 207.4810 239.3804 268.9369 285.2536 318.0282 329.2099 381.9681 402.5728 404.2669 427.1818 458.0523 491.5020 521.5737 565.3206 609.8500 613.2026 624.9296 650.7565 663.2836 679.4911 696.0540 720.8150 725.4847 741.5020 758.7296 763.7920 803.2417 826.9244 841.1662 849.9002 853.8140 878.9050 930.4536 947.0010 969.7742 975.0826 981.3901 985.1012 997.8687 1001.4628 1002.9740 1014.3784 1014.9131 1055.9834 1062.4768 1071.7826 1080.2430 1108.1011 1123.7247 1171.3526 1174.0308 1182.7397 1196.5706 1224.7616 1236.8717 1270.5003 1300.8684 1303.9009 1319.6206 1348.5687 1360.6895 1366.1495 1373.3564 1415.4668 1425.9807 1435.4904 1459.1278 1461.7429 1478.6510 1485.6607 1553.0018 1585.4231 1587.2507 1592.8136 1612.9781 2985.9471 3049.4519 3133.1486 3138.6586 3139.3337 3142.5776 3154.2359 3160.4755 3162.8173 3163.8997 3173.3212 3225.5981 3226.7765 3255.8518 4.2706 4.3348 7.2138 4.0647 5.3673 5.0989 4.5649 7.3923 6.3435 7.0343 5.6142 6.1788 6.0772 5.2768 3.8171 3.2408 8.0053 2.8586 2.8493 7.6332 3.4640 5.1387 5.2407 2.7042 6.4804 3.1555 7.1491 3.3888 5.7508 6.6930 2.2249 1.3043 3.7738 4.8904 1.5387 1.4488 5.2969 1.4061 1.4435 1.3124 1.2451 6.2929 1.3643 1.9559 5.0781 1.5644 1.3939 6.3960 1.3920 1.3402 3.4224 3.3576 3.2598 1.7413 2.7898 1.5977 2.7242 1.8207 1.3868 1.4598 1.0545 1.1142 1.1708 1.5946 2.4476 1.9058 1.3169 1.3026 1.6229 4.2765 4.0610 3.2462 9.8670 4.3750 2.0716 1.6614 2.0883 1.9062 2.6905 2.6278 7.0558 6.0856 6.3045 6.6980 7.8537 1.0617 1.0985 1.0853 1.0879 1.0881 1.0886 1.0931 1.0953 1.0970 1.0968 1.1016 1.0947 1.0941 1.1096 0.0000 0.0003 0.0018 0.0024 0.0045 0.0124 0.0141 0.0289 0.0642 0.1623 0.1424 0.2086 0.2590 0.2530 0.2275 0.2069 0.6882 0.2730 0.2744 0.8207 0.4282 0.7314 0.8400 0.5092 1.4200 0.6991 1.6450 0.8455 1.4907 1.8207 0.6351 0.3993 1.1703 1.5842 0.5219 0.4980 2.0136 0.5665 0.6018 0.5585 0.5348 2.8641 0.6959 1.0335 2.8138 0.8764 0.7910 3.6570 0.8166 0.7920 2.0284 2.0355 1.9783 1.1440 1.8555 1.0813 1.8730 1.3172 1.0318 1.1801 0.8564 0.9183 0.9877 1.4093 2.2062 1.8125 1.3130 1.3048 1.6651 4.5823 4.4299 3.5696 10.9648 5.1645 2.4819 2.0171 2.6196 2.3997 3.4659 3.4173 10.0263 9.0125 9.3581 10.0122 12.0387 5.5773 6.0188 6.2770 6.3146 6.3184 6.3344 6.4074 6.4457 6.4653 6.4688 6.5360 6.7107 6.7119 6.9304 0.6109 2.0061 0.6211 2.3117 0.8077 1.2672 4.5676 0.0665 3.8246 0.1964 0.2423 0.1074 0.1671 1.5566 4.7944 2.8105 3.8279 0.0234 0.0060 0.3609 7.8775 30.7074 6.2238 12.6062 0.1785 6.7909 1.1193 10.6808 19.4500 7.0081 47.1328 20.8004 1.1919 15.9762 68.1647 73.9327 5.3172 35.7157 3.9010 21.2528 0.2711 13.3597 2.2027 1.9929 82.7103 1.9635 0.0714 13.2472 0.6735 0.1553 27.8599 21.7735 42.2494 33.8892 69.2215 7.9044 22.3890 15.1471 14.6967 3.3240 0.0022 6.8501 66.0570 59.6968 222.8092 19.5848 0.9181 0.9177 22.1537 3.1988 23.4394 2.6059 1.5364 19.8854 11.2603 27.6652 40.8256 41.1763 17.0240 11.8432 107.7651 115.5466 2.0892 290.4972 21.9852 53.4930 4.7019 0.2858 10.6685 0.6047 4.7284 14.8866 9.2126 16.5061 0.2915 16.8176 6.0191 0.6921 2.5039 16 8 7 7 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 0.00 -0.01 -0.10 0.00 0.00 0.12 -0.01 0.00 -0.02 -0.04 0.06 0.04 0.00 -0.01 -0.07 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.12 0.00 0.00 0.06 0.00 -0.01 -0.06 0.00 -0.01 -0.14 0.00 0.00 0.04 0.04 -0.07 0.04 -0.05 0.08 -0.02 0.00 0.00 -0.02 0.02 -0.03 0.08 0.19 0.04 0.01 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