Gaussian 09 GINC-KIMIK2069 CBGUSER 000219214 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.29879999999974 0 1 AuxInfo=1/0/N:11,13,12,14,17,19,18,20,9,10,7,8,15,16,21,22,3,5,4,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:36SSOOO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s7;s8;s7;s8;s1;s2;s11s15;s12s16;s13s15;s14s16;s3s5s9;s4s6s10;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19816.inp" -scrdir="/scratch/" chk=000219214.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219214 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 2 15 16 21 35 22 36 21 22 9 11 13 10 12 14 21 23 24 22 25 26 17 27 18 28 19 29 20 30 17 19 18 20 31 32 33 34 2.0524 1.7516 1.7516 1.3767 0.9955 1.3767 0.9955 1.2068 1.2068 1.505 1.4039 1.4033 1.505 1.4039 1.4033 1.5016 1.1164 1.1174 1.5016 1.1164 1.1174 1.3963 1.0943 1.3963 1.0943 1.3978 1.0888 1.3978 1.0888 1.3981 1.3971 1.3981 1.3971 1.0924 1.0924 1.0918 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 21 22 9 9 11 10 10 12 7 7 7 21 21 23 8 8 8 22 22 25 7 7 17 8 8 18 7 7 19 8 8 20 1 1 17 2 2 18 11 11 15 12 12 16 13 13 15 14 14 16 3 3 5 4 4 6 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 15 16 35 36 11 13 13 12 14 14 21 23 24 23 24 24 22 25 26 25 26 26 17 27 27 18 28 28 19 29 29 20 30 30 17 19 19 18 20 20 15 31 31 16 32 32 15 33 33 16 34 34 5 9 9 6 10 10 105.1102 105.1101 112.8786 112.8786 120.3742 119.4859 120.1245 120.3762 119.4842 120.1241 112.4849 111.2476 109.2599 109.7404 108.6243 105.1923 112.4898 111.2467 109.2598 109.7389 108.6234 105.1903 120.0286 119.9295 120.0367 120.0288 119.9295 120.0365 119.9392 120.4509 119.6095 119.9393 120.4514 119.6089 119.4696 119.3011 121.1703 119.4696 119.3014 121.1699 119.3399 119.9043 120.7558 119.3401 119.9045 120.7553 119.3945 119.9122 120.6932 119.3947 119.9119 120.6933 120.0021 109.382 130.5971 120.0016 109.3801 130.5995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 2 2 1 1 35 35 36 36 11 11 11 13 13 13 9 9 13 13 9 9 11 11 12 12 12 14 14 14 10 10 14 14 10 10 12 12 7 7 23 23 24 24 8 8 25 25 26 26 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 1 1 19 19 1 1 17 17 2 2 20 20 2 2 18 18 1 1 1 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 15 15 16 16 21 21 22 22 9 9 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 10 10 12 12 12 12 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 16 17 19 18 20 5 9 6 10 21 23 24 21 23 24 17 27 17 27 19 29 19 29 22 25 26 22 25 26 18 28 18 28 20 30 20 30 3 5 3 5 3 5 4 6 4 6 4 6 15 31 15 31 16 32 16 32 15 33 15 33 16 34 16 34 11 31 11 31 13 33 13 33 12 32 12 32 14 34 14 34 -83.0403 90.979 -91.7828 90.9735 -91.7877 -1.1388 -179.7254 -1.1373 -179.7221 -48.8287 -172.412 71.8851 132.5983 9.015 -106.6879 -178.3072 2.5213 0.2566 -178.9149 178.3096 -1.9182 -0.2671 179.5051 -48.8012 -172.3855 71.9146 132.6268 9.0426 -106.6573 -178.3083 2.5204 0.2545 -178.9168 178.3104 -1.917 -0.2653 179.5074 -123.9025 57.7096 0.516 -177.8719 115.0192 -63.3687 -123.9503 57.6639 0.4694 -177.9164 114.9689 -63.4169 0.1642 -179.932 179.3348 -0.7614 0.1649 -179.9317 179.3353 -0.7613 -0.1435 179.7722 -179.9176 -0.002 -0.1435 179.772 -179.9181 -0.0026 176.6007 -3.3023 -0.5845 179.5125 -176.6156 3.4694 0.5742 -179.3408 176.6023 -3.3002 -0.5834 179.514 -176.6176 3.4675 0.5728 -179.3421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 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= 14196 NPrTT= 71378 LenC2= 11505 LenP2D= 35071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.07D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00105 0.00459 0.00737 0.00944 0.01065 0.01494 0.01529 0.01908 0.01926 0.01986 0.01992 0.02003 0.02044 0.02080 0.02084 0.02089 0.02091 0.02100 0.02107 0.02111 0.02119 0.02124 0.02136 0.02141 0.02187 0.02625 0.04007 0.04348 0.05223 0.05386 0.06270 0.06586 0.08585 0.09758 0.09784 0.13140 0.13173 0.15439 0.15766 0.15999 0.16000 0.16000 0.16001 0.16004 0.16017 0.16068 0.16213 0.16679 0.20792 0.22008 0.22056 0.22375 0.22979 0.23281 0.23455 0.24002 0.24715 0.24980 0.25002 0.25003 0.25020 0.25087 0.25265 0.25729 0.27792 0.28414 0.30341 0.31720 0.31820 0.31897 0.31925 0.31943 0.32202 0.32429 0.33872 0.34327 0.34455 0.34533 0.34549 0.34604 0.34608 0.34954 0.34998 0.41597 0.41724 0.41789 0.42672 0.44488 0.45278 0.45574 0.45632 0.45970 0.46050 0.46191 0.47748 0.48552 0.48914 0.49834 0.50286 0.98029 1.01596 RFO step: Lambda=-5.34708520D-09. 1 2 3 0.00237267 0.00000407 0.00000000 0.00000233 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 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 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 4.41816 3.46147 3.46249 2.64798 1.88281 2.64799 1.88287 2.36122 2.36114 2.89000 2.68175 2.67887 2.88951 2.68180 2.67898 2.87863 2.07972 2.08783 2.87895 2.07963 2.08803 2.66559 2.07062 2.66562 2.07058 2.66725 2.07129 2.66718 2.07135 2.68008 2.67651 2.68027 2.67642 2.06867 2.06877 2.06830 2.06828 1.77429 1.77507 1.90940 1.90933 2.10255 2.10066 2.07997 2.10266 2.10064 2.07989 1.93881 1.93221 1.91862 1.90495 1.86755 1.90019 1.93983 1.93291 1.91805 1.90483 1.86695 1.89970 2.10263 2.08863 2.09189 2.10266 2.08865 2.09183 2.10526 2.08975 2.08817 2.10538 2.08981 2.08800 2.09515 2.09548 2.09184 2.09504 2.09556 2.09190 2.09429 2.10389 2.08500 2.09422 2.10376 2.08519 2.09235 2.10521 2.08563 2.09229 2.10520 2.08569 2.13595 1.94137 2.20575 2.13587 1.94142 2.20580 -1.48956 1.59161 -1.59070 1.59632 -1.58510 -0.02282 3.10413 -0.02172 3.10647 -1.18659 2.97714 0.87708 1.95241 -0.16704 -2.26710 -3.13699 0.01334 0.00716 -3.12570 3.14050 -0.00334 -0.00364 3.13570 -1.19169 2.97102 0.87151 1.94821 -0.17227 -2.27178 -3.13616 0.01464 0.00711 -3.12528 3.13927 -0.00362 -0.00399 3.13630 -1.81919 1.30704 0.31615 -2.84080 2.36970 -0.78725 -1.83916 1.28838 0.29765 -2.85800 2.35022 -0.80543 -0.00437 3.13220 3.12848 -0.01814 -0.00372 3.13340 3.12865 -0.01741 -0.00266 3.13986 3.14118 0.00051 -0.00250 3.14035 3.14039 0.00006 3.09896 -0.03766 -0.00200 -3.13863 -3.09546 0.04522 0.00550 -3.13701 3.09900 -0.03816 -0.00285 -3.14001 -3.09590 0.04444 0.00594 -3.13690 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00000 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 -0.00001 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 0.00000 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 -0.00008 0.00007 0.00004 -0.00007 0.00000 -0.00006 0.00001 0.00005 0.00005 0.00005 0.00003 -0.00004 0.00004 0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00004 -0.00001 0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00006 0.00000 0.00003 0.00000 0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00018 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00001 0.00000 0.00010 -0.00004 -0.00009 0.00007 0.00000 -0.00004 -0.00001 -0.00004 0.00005 -0.00001 -0.00003 0.00005 -0.00001 0.00004 -0.00004 0.00000 0.00003 -0.00002 0.00006 -0.00009 0.00003 0.00001 -0.00004 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00003 0.00000 0.00005 -0.00004 -0.00006 0.00012 -0.00006 0.00000 -0.00093 -0.00090 0.00029 0.00021 -0.00001 0.00004 0.00006 0.00006 0.00134 0.00129 0.00132 0.00143 0.00139 0.00142 0.00011 0.00007 0.00002 -0.00002 -0.00004 -0.00006 0.00006 0.00004 0.00204 0.00191 0.00204 0.00227 0.00214 0.00227 0.00022 0.00029 -0.00001 0.00005 -0.00026 -0.00023 -0.00002 0.00001 -0.00075 -0.00070 -0.00073 -0.00068 -0.00070 -0.00065 -0.00062 -0.00062 -0.00056 -0.00056 -0.00057 -0.00057 -0.00007 -0.00016 -0.00004 -0.00012 0.00008 -0.00002 0.00001 -0.00008 -0.00007 -0.00011 -0.00005 -0.00009 -0.00001 -0.00001 -0.00004 -0.00004 0.00009 0.00018 0.00006 0.00014 -0.00002 0.00001 0.00001 0.00005 -0.00020 -0.00010 -0.00011 -0.00002 0.00016 0.00017 0.00007 0.00008 -0.00005 0.00002 0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00002 -0.00002 0.00001 -0.00003 -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 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 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0.00000 -0.00001 -0.00001 0.00004 0.00017 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00002 -0.00005 0.00006 0.00001 -0.00001 0.00016 -0.00006 -0.00011 0.00008 -0.00003 -0.00005 -0.00001 -0.00004 0.00005 -0.00002 -0.00004 0.00006 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00003 0.00008 -0.00011 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00007 -0.00005 -0.00002 0.00009 -0.00007 -0.00024 -0.00103 -0.00101 0.00057 0.00046 -0.00001 0.00006 0.00007 0.00012 0.00155 0.00148 0.00154 0.00167 0.00160 0.00166 0.00011 0.00013 -0.00001 0.00002 -0.00003 -0.00007 0.00009 0.00005 0.00314 0.00297 0.00314 0.00350 0.00333 0.00350 0.00040 0.00043 0.00004 0.00008 -0.00042 -0.00036 -0.00007 -0.00001 -0.00086 -0.00078 -0.00083 -0.00076 -0.00081 -0.00074 -0.00063 -0.00058 -0.00054 -0.00050 -0.00057 -0.00052 -0.00008 -0.00011 -0.00011 -0.00014 0.00003 0.00000 -0.00001 -0.00003 -0.00008 -0.00013 -0.00004 -0.00009 0.00003 0.00003 -0.00004 -0.00003 0.00011 0.00015 0.00009 0.00012 -0.00004 0.00001 -0.00001 0.00004 -0.00019 -0.00016 -0.00007 -0.00005 0.00016 0.00016 0.00005 0.00004 4.41804 3.46157 3.46255 2.64790 1.88282 2.64790 1.88287 2.36127 2.36120 2.89005 2.68179 2.67883 2.88957 2.68182 2.67895 2.87860 2.07971 2.08785 2.87887 2.07962 2.08806 2.66555 2.07062 2.66560 2.07058 2.66730 2.07128 2.66721 2.07135 2.68009 2.67646 2.68028 2.67639 2.06867 2.06876 2.06829 2.06827 1.77433 1.77524 1.90943 1.90929 2.10254 2.10065 2.07999 2.10268 2.10060 2.07990 1.93883 1.93219 1.91857 1.90501 1.86756 1.90018 1.93999 1.93285 1.91794 1.90492 1.86692 1.89965 2.10262 2.08859 2.09194 2.10264 2.08861 2.09189 2.10526 2.08979 2.08814 2.10537 2.08983 2.08798 2.09523 2.09537 2.09187 2.09503 2.09554 2.09192 2.09428 2.10391 2.08499 2.09423 2.10377 2.08518 2.09233 2.10519 2.08567 2.09227 2.10519 2.08572 2.13594 1.94144 2.20571 2.13586 1.94151 2.20573 -1.48981 1.59057 -1.59170 1.59689 -1.58465 -0.02284 3.10418 -0.02165 3.10659 -1.18504 2.97862 0.87862 1.95408 -0.16544 -2.26544 -3.13688 0.01347 0.00715 -3.12568 3.14047 -0.00341 -0.00355 3.13575 -1.18855 2.97399 0.87465 1.95171 -0.16894 -2.26828 -3.13576 0.01507 0.00715 -3.12520 3.13885 -0.00398 -0.00406 3.13629 -1.82005 1.30626 0.31532 -2.84156 2.36889 -0.78799 -1.83978 1.28780 0.29711 -2.85850 2.34965 -0.80595 -0.00445 3.13209 3.12837 -0.01828 -0.00369 3.13340 3.12865 -0.01745 -0.00274 3.13972 3.14115 0.00042 -0.00247 3.14038 3.14035 0.00003 3.09908 -0.03751 -0.00191 -3.13850 -3.09550 0.04523 0.00548 -3.13697 3.09881 -0.03832 -0.00292 -3.14006 -3.09574 0.04460 0.00598 -3.13686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.011888 0.002373 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.327711e-08 Optimization completed on the basis of negligible forces. -- 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 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 2 15 16 21 35 22 36 21 22 9 11 13 10 12 14 21 23 24 22 25 26 17 27 18 28 19 29 20 30 17 19 18 20 31 32 33 34 2.338 1.8317 1.8323 1.4013 0.9963 1.4013 0.9964 1.2495 1.2495 1.5293 1.4191 1.4176 1.5291 1.4191 1.4177 1.5233 1.1005 1.1048 1.5235 1.1005 1.1049 1.4106 1.0957 1.4106 1.0957 1.4114 1.0961 1.4114 1.0961 1.4182 1.4163 1.4183 1.4163 1.0947 1.0947 1.0945 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 21 22 9 9 11 10 10 12 7 7 7 21 21 23 8 8 8 22 22 25 7 7 17 8 8 18 7 7 19 8 8 20 1 1 17 2 2 18 11 11 15 12 12 16 13 13 15 14 14 16 3 3 5 4 4 6 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 15 16 35 36 11 13 13 12 14 14 21 23 24 23 24 24 22 25 26 25 26 26 17 27 27 18 28 28 19 29 29 20 30 30 17 19 19 18 20 20 15 31 31 16 32 32 15 33 33 16 34 34 5 9 9 6 10 10 101.6595 101.7039 109.4007 109.3964 120.4672 120.359 119.1736 120.4736 120.3576 119.1687 111.0857 110.7077 109.9286 109.1456 107.0028 108.8731 111.1439 110.7477 109.896 109.1389 106.9684 108.8445 120.4719 119.6697 119.8565 120.4738 119.6709 119.8532 120.6227 119.7339 119.6433 120.6291 119.7371 119.6337 120.0435 120.062 119.8535 120.0368 120.067 119.857 119.9938 120.5438 119.4617 119.9901 120.5367 119.4727 119.8829 120.6196 119.4976 119.8797 120.6193 119.5011 122.3811 111.2325 126.3804 122.3765 111.2353 126.3831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 2 2 1 1 35 35 36 36 11 11 11 13 13 13 9 9 13 13 9 9 11 11 12 12 12 14 14 14 10 10 14 14 10 10 12 12 7 7 23 23 24 24 8 8 25 25 26 26 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 1 1 19 19 1 1 17 17 2 2 20 20 2 2 18 1 1 1 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 2 15 15 16 16 21 21 22 22 9 9 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 10 10 12 12 12 12 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 16 17 19 18 20 5 9 6 10 21 23 24 21 23 24 17 27 17 27 19 29 19 29 22 25 26 22 25 26 18 28 18 28 20 30 20 30 3 5 3 5 3 5 4 6 4 6 4 6 15 31 15 31 16 32 16 32 15 33 15 33 16 34 16 34 11 31 11 31 13 33 13 33 12 32 12 32 14 34 14 -85.3457 91.1923 -91.1402 91.4622 -90.8197 -1.3076 177.8533 -1.2447 177.9877 -67.9866 170.5777 50.2532 111.8651 -9.5706 -129.8951 -179.736 0.7641 0.4105 -179.0894 179.9376 -0.1914 -0.2087 179.6622 -68.2789 170.227 49.9337 111.624 -9.8701 -130.1634 -179.6887 0.8388 0.4072 -179.0653 179.8669 -0.2073 -0.2289 179.6969 -104.2318 74.888 18.1141 -162.7661 135.7741 -45.1061 -105.3759 73.8189 17.0538 -163.7514 134.6575 -46.1477 -0.2504 179.4618 179.2485 -1.0393 -0.213 179.5306 179.2586 -0.9978 -0.1524 179.9005 179.9765 0.0294 -0.1432 179.9291 179.931 0.0033 177.5575 -2.1578 -0.1148 -179.8302 -177.3569 2.5908 0.315 -179.7373 177.5598 -2.1866 -0.1632 -179.9095 -177.3821 2.5464 0.3401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.29879999999974 AuxInfo=1/0/N:11,13,12,14,17,19,18,20,9,10,7,8,15,16,21,22,3,5,4,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:36SSOOO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s7;s8;s7;s8;s1;s2;s11s15;s12s16;s13s15;s14s16;s3s5s9;s4s6s10;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.052404 0.000000 7.738821 8.143591 0.000000 8.144482 7.739521 10.443610 0.000000 6.947985 7.475321 2.238971 8.508008 0.000000 7.475087 6.947705 8.507450 2.238965 6.712438 0.000000 4.534130 5.493264 3.472153 9.170602 3.099252 7.693460 0.000000 5.493237 4.534138 9.170050 3.472543 7.693753 3.099095 7.423119 0.000000 6.037848 6.938213 2.349895 9.981885 2.463608 8.367342 1.504961 8.545024 0.000000 6.938174 6.037854 9.981463 2.349865 8.367647 2.463625 8.545025 1.504958 9.540555 0.000000 4.022442 4.986277 4.206946 7.837067 3.038400 6.482215 1.403866 6.276719 2.524354 7.339143 0.000000 4.986213 4.022441 7.836432 4.207173 6.482427 3.038037 6.276682 1.403869 7.339111 2.524380 5.219681 0.000000 4.022005 4.992382 4.319603 9.933795 4.408340 8.524788 1.403271 7.775677 2.512576 9.044427 2.432576 6.663691 0.000000 4.992407 4.022008 9.933223 4.320332 8.525158 4.408286 7.775731 1.403270 9.044478 2.512552 6.663787 2.432573 7.933078 0.000000 1.751599 3.025676 6.030086 8.246159 5.324139 7.202828 2.783898 5.878229 4.288482 7.241329 2.411935 5.021708 2.413044 5.784725 0.000000 3.025673 1.751597 8.245406 6.030743 7.203123 5.323895 5.878267 2.783906 7.241373 4.288488 5.021790 2.411937 5.784703 2.413045 3.717662 0.000000 2.726234 3.786472 5.468717 7.302985 4.317994 6.192298 2.425364 5.393436 3.805944 6.597928 1.396296 4.487107 2.806902 5.555796 1.398107 3.850978 0.000000 3.786410 2.726236 7.302226 5.469122 6.192506 4.317636 5.393413 2.425365 6.597917 3.805958 4.487125 1.396292 5.555709 2.806898 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5.649887 3.442203 4.886657 2.174633 6.666681 3.924161 6.749446 3.081520 8.196671 7.597087 3.818069 2.691163 5.133580 0.000000 4.994474 5.926000 3.834302 11.063547 4.813286 9.797201 2.179967 8.968260 2.758805 10.243117 3.440666 7.806817 1.096077 9.116949 3.439009 6.888445 3.921636 6.675747 2.173455 8.171703 3.753188 10.242492 2.394475 3.607253 11.095365 10.537306 4.346672 7.931687 0.000000 5.923115 4.994880 11.037410 3.841796 9.805468 4.803742 8.963980 2.180079 10.238477 2.758738 7.799651 3.440744 9.115569 1.096112 6.884613 3.438878 6.668439 3.921666 8.170803 2.173348 10.236135 3.750471 11.090691 10.532654 2.395920 3.609388 7.922427 4.346782 10.116878 0.000000 2.942870 4.005841 6.263948 6.196196 5.096379 5.374267 3.450879 4.746116 4.739611 5.857623 2.181171 3.977736 3.920213 4.936179 2.176455 3.621728 1.094693 3.341887 3.441462 4.440363 5.209141 5.617140 5.599186 4.894835 6.615574 6.456265 2.512442 4.304297 5.016281 5.811274 0.000000 4.012740 2.943400 6.171672 6.283739 5.390819 5.089028 4.752068 3.450934 5.861888 4.739463 3.980246 2.181151 4.945779 3.920263 3.629219 2.176708 3.345091 1.094744 4.450785 3.441654 5.617044 5.213101 6.618801 6.461867 5.599013 4.892214 4.303533 2.512295 5.821564 5.016366 3.219191 0.000000 2.942216 4.000194 5.893218 10.208382 6.394190 9.384065 3.451792 7.863011 4.738569 9.297259 3.922898 6.944397 2.182604 7.650088 2.174980 5.346728 3.441828 5.632446 1.094495 6.483413 5.629400 9.524560 4.746393 5.453720 9.975352 9.736918 5.018546 7.407003 2.511052 8.555304 4.340301 5.056985 0.000000 3.994991 2.942697 10.179730 5.909476 9.392475 6.381785 7.857559 3.451860 9.291796 4.738327 6.936195 3.922971 7.647382 2.182561 5.341044 2.174970 5.623577 3.441934 6.481075 1.094486 9.517401 5.628615 9.969813 9.731475 4.747142 5.454391 7.397273 5.018598 8.554102 2.510865 5.045257 4.340535 6.618570 0.000000 8.149877 8.154240 0.996342 11.125788 2.404259 9.121554 4.153035 9.279673 3.283635 10.105692 4.871225 7.875413 4.799827 10.068755 6.456643 8.299910 5.991899 7.310484 5.933007 9.638614 1.970713 9.968894 3.417868 3.992487 11.169037 9.951696 4.848158 7.370604 4.727460 11.147932 6.729261 6.261052 6.632077 10.440937 0.000000 8.184753 8.172810 11.130538 0.996374 9.146147 2.404087 9.305975 4.163303 10.129555 3.283858 7.901362 4.887441 10.097190 4.810197 8.329581 6.476698 7.338699 6.012093 9.668386 5.948709 9.987017 1.970693 11.193358 9.976752 3.415477 3.987386 7.394058 4.863280 11.176295 4.732587 6.289364 6.750847 10.471423 6.647101 11.160142 0.000000 0.2750699 0.1218538 0.0941184 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= 254 254 254 254 254 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 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= 14196 NPrTT= 71378 LenC2= 11400 LenP2D= 34584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 251 251 251 251 251 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1713.33620776674 -1713.28646446132 0.049743305421 -1713.64568279942 -0.359218338103 -1713.56405264373 0.081630155692 -1713.77750560448 -0.213452960753 -1713.78560652181 -0.008100917332 -1713.78587699743 -0.000270475618 -1713.78608893034 -0.000211932909 -1713.78610164000 -0.000012709655 -1713.78628577141 -0.000184131417 -1713.78628907366 -0.000003302242 -1713.78628774251 0.000001331146 -1713.78628953895 -0.000001796441 -1713.78628960941 -0.000000070462 -1713.78628961289 -0.000000003472 -1713.78628961304 -0.000000000156 -1713.78628961308 -0.000000000041 -1713.78628961 17 1.708839530086e+03 -7.870670626372e+03 2.530702693889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230878 IEndB= 230878 NGot= 402653184 MDV= 402508907 LenX= 402508907 LenY= 402438770 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. -3.08214754e-03 -8.09199681e-01 4.77113626e-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 8 8 8 8 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 -0.010376567 0.036273953 0.071872264 0.010523538 0.027585298 -0.075578200 -0.021563398 -0.000918775 -0.022341557 0.021566755 0.001509636 0.022321070 0.056067540 -0.032655179 0.027961292 -0.056329122 -0.035280030 -0.023913955 -0.005150824 -0.002765575 0.000412165 0.005145815 -0.002844728 -0.000085567 -0.018941724 0.006806055 0.008146563 0.018960319 0.005627581 -0.008860208 0.004208490 -0.009185039 0.004230689 -0.004308466 -0.009599795 -0.003087722 -0.003567430 0.002085634 -0.002315956 0.003538679 0.002345325 0.002047469 -0.009162392 -0.009634641 -0.002612126 0.009230423 -0.009346870 0.003602046 0.004501023 -0.008091668 0.004222795 -0.004527096 -0.008524966 -0.003225070 -0.008887705 0.004915255 -0.004205641 0.008935353 0.005297844 0.003597103 -0.042739702 0.019032833 -0.017117162 0.042919619 0.020600950 0.014741383 0.009148651 -0.004242272 0.002472817 0.003585923 -0.002220267 -0.003960104 -0.009167747 -0.004379797 -0.001976176 -0.003618724 -0.001715331 0.004186847 -0.000374130 -0.000058727 0.000214879 0.000379267 -0.000089689 -0.000205420 -0.004730562 0.000007259 -0.001547348 0.004739887 0.000155131 0.001521778 0.001588616 0.001756655 0.000785962 -0.001612406 0.001616558 -0.000966434 0.001539239 0.002330974 0.000025588 -0.001527703 0.002319537 -0.000269784 0.003006977 0.000842622 0.003482334 -0.003000417 0.000444251 -0.003576616 0.075578200 0.017365135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1713.82605693258 -1713.82607130204 -0.000014369456 -1713.82607099264 0.000000309397 -1713.82607146829 -0.000000475647 -1713.82607147098 -0.000000002693 -1713.82607148395 -0.000000012969 -1713.82607148431 -0.000000000364 -1713.82607148440 -0.000000000085 -1713.82607148443 -0.000000000029 -1713.82607148 9 1.707225378700e+03 -7.778064321032e+03 2.485376830849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230878 IEndB= 230878 NGot= 402653184 MDV= 402508907 LenX= 402508907 LenY= 402438770 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.099617 -88.099595 -18.822314 -18.822198 -18.777671 -18.777611 -10.050556 -10.050475 -9.944271 -9.944223 -9.939509 -9.939489 -9.932940 -9.932863 -9.922372 -9.922370 -9.921505 -9.921482 -9.921456 -9.921420 -9.918122 -9.918113 -7.698736 -7.698705 -5.722943 -5.722910 -5.718264 -5.718238 -5.706636 -5.706603 -1.027563 -1.027471 -0.947824 -0.947735 -0.800785 -0.798912 -0.747577 -0.739438 -0.702776 -0.690627 -0.690074 -0.681316 -0.641325 -0.609192 -0.571816 -0.565491 -0.564372 -0.562256 -0.532297 -0.525242 -0.467343 -0.462070 -0.455257 -0.452626 -0.429613 -0.428506 -0.422063 -0.420865 -0.419144 -0.412088 -0.402706 -0.399718 -0.388037 -0.387535 -0.369866 -0.367332 -0.366201 -0.351281 -0.349511 -0.349409 -0.345749 -0.335450 -0.319440 -0.315600 -0.315250 -0.305658 -0.294690 -0.286694 -0.286610 -0.253337 -0.247277 -0.241477 -0.240214 -0.237225 -0.222644 -0.210437 -0.205318 -0.118462 -0.068411 -0.064819 -0.055087 -0.049101 -0.044722 -0.032785 0.021687 0.024069 0.029488 0.029586 0.076589 0.081173 0.092778 0.098565 0.104316 0.104677 0.113717 0.114768 0.136671 0.143068 0.143190 0.144040 0.148518 0.152196 0.154200 0.154453 0.158369 0.166815 0.172067 0.176135 0.195311 0.199383 0.200875 0.216748 0.226740 0.232961 0.253268 0.258888 0.264866 0.275251 0.283540 0.285483 0.295570 0.298416 0.298725 0.315609 0.317624 0.319014 0.329169 0.334088 0.339169 0.345796 0.346464 0.347773 0.348835 0.361535 0.364154 0.369583 0.373150 0.379564 0.388422 0.395211 0.396303 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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|36 H 1S|2S 0.74114 1.22719 0.97982 1.00686 1.08352 0.94356 1.79942 1.80165 1.79091 0.21109 0.21082 0.21337 0.70656 0.73497 0.57745 0.61588 0.67681 0.62266 0.74114 1.22719 0.97982 1.00686 1.08356 0.94332 1.79957 1.80232 1.79009 0.21107 0.21063 0.21358 0.70841 0.74494 0.56551 0.62049 0.68067 0.61454 1.13239 0.85935 0.95797 0.88194 1.20892 1.19926 1.03113 0.44887 0.43541 0.25108 1.13239 0.85935 0.95799 0.88201 1.20648 1.21495 1.01779 0.44595 0.45491 0.23477 1.13255 0.85915 0.97851 0.85005 1.04933 1.06418 1.25981 0.30146 0.29048 0.44311 1.13255 0.85915 0.97853 0.84990 1.05122 1.04743 1.27472 0.29846 0.29126 0.44517 1.17443 0.81402 0.75804 0.39744 0.89313 0.89209 0.78314 -0.17564 -0.15054 0.16192 1.17443 0.81402 0.75802 0.39734 0.89316 0.89872 0.77660 -0.17526 -0.17192 0.18298 1.17419 0.81416 0.72458 0.71810 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0.0653 1.2833 -108.9797 -154.8449 -135.6800 -0.0621 4.0901 1.2374 24.1885 -21.6767 -2.5118 -0.0621 4.0901 1.2374 6.3349 -99.7102 28.0256 2.0944 -63.5496 7.0953 4.9426 -90.1083 -0.0336 -20.3674 -8977.1239 -4159.7764 -851.5228 18.5943 76.4940 36.6117 121.6813 258.8254 84.5973 -2033.0342 -1605.0493 -714.4384 28.6557 169.7362 2.0760 0 -1713.8260715 4.81E-9 5.875E-6 17.9835669,-16.1160906,-1.8674763,-0.0461612,3.0409186,0.9199929 C01 [X(C16H14O4S2)] 0.0063529 -0.5041781 0.0256892 @ 0.000004965 0.000011289 -0.000001302 -0.000006161 0.000000937 0.000003491 0.000007936 -0.000004454 0.000011305 -0.000012838 -0.000004490 -0.000013084 -0.000000147 0.000000873 0.000002337 -0.000006883 -0.000006739 -0.000006870 -0.000001678 0.000006651 -0.000002414 -0.000002590 0.000013817 0.000003645 -0.000001502 -0.000005803 0.000001889 0.000000732 -0.000015425 0.000005751 -0.000002968 -0.000000158 0.000003977 -0.000000103 -0.000003527 0.000003641 -0.000002350 -0.000007799 -0.000001328 0.000002963 -0.000002550 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AuxInfo=1/0/N:11,13,12,14,17,19,18,20,9,10,7,8,15,16,21,22,3,5,4,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:36SSOOO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s7;s8;s7;s8;s1;s2;s11s15;s12s16;s13s15;s14s16;s3s5s9;s4s6s10;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000219214 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H14O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.29879999999974 0 1 AuxInfo=1/0/N:11,13,12,14,17,19,18,20,9,10,7,8,15,16,21,22,3,5,4,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:36SSOOO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s7;s8;s7;s8;s1;s2;s11s15;s12s16;s13s15;s14s16;s3s5s9;s4s6s10;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20810.inp" -scrdir="/scratch/" chk=000219214-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219214 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000119 0.000028 0.105223 0.028682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.205544e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1871.6360809775 264 608 264 87 87 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 0 320.29879999999974 AuxInfo=1/0/N:11,13,12,14,17,19,18,20,9,10,7,8,15,16,21,22,3,5,4,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:36SSOOO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s7;s8;s7;s8;s1;s2;s11s15;s12s16;s13s15;s14s16;s3s5s9;s4s6s10;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337988 0.000000 7.574206 7.811189 0.000000 7.839812 7.596270 11.112807 0.000000 7.206484 7.552501 2.323815 9.245400 0.000000 7.541005 7.195526 9.221990 2.323733 7.280869 0.000000 4.670118 5.673826 3.364502 9.297040 3.197158 7.914240 0.000000 5.675459 4.670706 9.273725 3.375964 7.925355 3.190141 7.600324 0.000000 6.199268 7.109387 2.414541 10.209270 2.477837 8.612709 1.529324 8.707003 0.000000 7.111257 6.199575 10.188471 2.414731 8.623508 2.477982 8.707770 1.529061 9.685132 0.000000 4.137847 5.165007 4.272836 7.913520 3.321198 6.604622 1.419122 6.425840 2.560003 7.467649 0.000000 5.169350 4.138359 7.891117 4.288548 6.618464 3.315466 6.428961 1.419148 7.469696 2.559875 5.336937 0.000000 4.136585 5.165410 3.967842 9.987290 4.410846 8.775729 1.417599 7.968158 2.557317 9.230474 2.446381 6.840767 0.000000 5.163932 4.137063 9.961283 3.980146 8.785067 4.400722 7.965080 1.417654 9.226951 2.557116 6.834586 2.446388 8.124337 0.000000 1.831732 3.248447 5.825399 8.117876 5.499152 7.328478 2.839223 6.061980 4.368543 7.413362 2.449745 5.192115 2.447495 5.970138 0.000000 3.249828 1.832269 8.090726 5.845253 7.340299 5.488451 6.061196 2.839261 7.412045 4.368316 5.188132 2.449800 5.972676 2.447385 3.924340 0.000000 2.822745 3.994125 5.433388 7.239295 4.581600 6.259318 2.456391 5.555077 3.858492 6.738113 1.410567 4.621236 2.825562 5.736710 1.418239 4.041713 0.000000 3.998953 2.823220 7.214409 5.452651 6.273601 4.573347 5.558000 2.456450 6.739904 3.858343 4.620851 1.410582 5.743052 2.825557 4.045988 1.418341 3.762569 0.000000 2.821438 3.992475 5.196009 9.466572 5.425771 8.523173 2.457676 7.286458 3.858435 8.653776 2.828436 6.300241 1.411446 7.227085 1.416347 5.009458 2.453010 5.078994 0.000000 3.990106 2.821953 9.439001 5.212809 8.532778 5.414227 7.282861 2.457772 8.649925 3.858231 6.293580 2.828518 7.226536 1.411410 5.006080 1.416302 5.071836 2.453102 6.192717 0.000000 6.911302 7.383399 1.401250 10.041699 1.249506 8.199551 2.517045 8.481622 1.523305 9.343954 3.167921 7.153547 3.552015 9.191047 5.119929 7.477835 4.464387 6.573114 4.745718 8.751124 0.000000 7.388034 6.913812 10.026454 1.401258 8.210578 1.249461 8.485039 2.517845 9.346468 1.523474 7.154890 3.171610 9.196674 3.550900 7.482089 5.121806 6.574998 4.467740 8.757125 4.745701 9.034313 0.000000 6.665185 7.599513 2.434318 11.251112 3.314118 9.678680 2.177223 9.619356 1.100540 10.660153 3.464030 8.368655 2.648693 10.070318 4.866554 8.116371 4.629260 7.535855 4.055626 9.392786 2.152046 10.384654 0.000000 6.648373 7.768898 3.215684 10.162285 2.706138 8.600914 2.170557 9.015540 1.104834 9.894633 2.800602 7.850056 3.328928 9.566856 4.857177 7.934855 4.151023 7.247539 4.527582 9.081711 2.127298 9.391233 1.794012 0.000000 7.601903 6.665898 11.229945 2.431293 9.689690 3.315676 9.620436 2.177457 10.660500 1.100489 8.367257 3.463862 10.073959 2.649573 8.118073 4.866767 7.534757 4.629227 9.396787 4.056261 10.382307 2.152071 11.624305 10.862144 0.000000 7.770003 6.647765 10.140516 3.209688 8.611145 2.710874 9.015651 2.169989 9.893868 1.104938 7.846858 2.798050 9.570142 3.329859 7.935419 4.856075 7.244602 4.148884 9.085276 4.527803 9.387988 2.127066 10.860898 10.153603 1.793736 0.000000 4.997213 5.922609 4.371937 7.511163 2.855523 6.050332 2.180351 6.397734 2.761355 7.249760 1.095724 5.324314 3.439620 6.985515 3.442170 5.643811 2.174672 4.883457 3.924101 6.658109 3.076264 6.748563 3.818455 2.694841 8.193085 7.591051 0.000000 5.928352 4.997646 7.491787 4.385505 6.065867 2.854659 6.403480 2.180371 7.254281 2.761375 5.327169 1.095704 6.993951 3.439633 5.649887 3.442203 4.886656 2.174632 6.666681 3.924161 6.749445 3.081520 8.196671 7.597086 3.818069 2.691163 5.133580 0.000000 4.994474 5.926000 3.834301 11.063547 4.813286 9.797201 2.179967 8.968260 2.758804 10.243117 3.440667 7.806817 1.096077 9.116949 3.439009 6.888445 3.921636 6.675747 2.173454 8.171702 3.753187 10.242493 2.394475 3.607253 11.095365 10.537306 4.346672 7.931687 0.000000 5.923115 4.994880 11.037410 3.841796 9.805468 4.803742 8.963980 2.180079 10.238478 2.758738 7.799651 3.440744 9.115570 1.096112 6.884614 3.438878 6.668438 3.921666 8.170804 2.173349 10.236134 3.750471 11.090691 10.532654 2.395920 3.609388 7.922427 4.346782 10.116878 0.000000 2.942870 4.005841 6.263947 6.196196 5.096380 5.374267 3.450879 4.746116 4.739612 5.857623 2.181171 3.977736 3.920214 4.936178 2.176456 3.621728 1.094693 3.341887 3.441462 4.440362 5.209141 5.617141 5.599186 4.894835 6.615574 6.456265 2.512443 4.304297 5.016281 5.811274 0.000000 4.012739 2.943400 6.171672 6.283739 5.390818 5.089028 4.752067 3.450935 5.861888 4.739463 3.980246 2.181151 4.945779 3.920263 3.629219 2.176708 3.345091 1.094744 4.450785 3.441654 5.617042 5.213101 6.618800 6.461866 5.599014 4.892214 4.303533 2.512295 5.821563 5.016366 3.219191 0.000000 2.942217 4.000194 5.893218 10.208382 6.394190 9.384064 3.451791 7.863011 4.738569 9.297259 3.922898 6.944397 2.182605 7.650088 2.174980 5.346728 3.441829 5.632446 1.094496 6.483412 5.629399 9.524560 4.746393 5.453720 9.975352 9.736918 5.018547 7.407002 2.511053 8.555304 4.340301 5.056985 0.000000 3.994990 2.942697 10.179729 5.909476 9.392475 6.381785 7.857559 3.451860 9.291796 4.738327 6.936194 3.922971 7.647382 2.182560 5.341044 2.174970 5.623577 3.441934 6.481075 1.094485 9.517400 5.628615 9.969813 9.731474 4.747142 5.454391 7.397272 5.018597 8.554102 2.510865 5.045256 4.340535 6.618569 0.000000 8.149877 8.154240 0.996343 11.125788 2.404259 9.121554 4.153036 9.279673 3.283636 10.105692 4.871225 7.875413 4.799826 10.068755 6.456643 8.299910 5.991898 7.310484 5.933006 9.638614 1.970714 9.968894 3.417868 3.992488 11.169036 9.951696 4.848158 7.370604 4.727460 11.147932 6.729261 6.261051 6.632077 10.440936 0.000000 8.184753 8.172810 11.130538 0.996374 9.146148 2.404087 9.305975 4.163303 10.129555 3.283858 7.901361 4.887442 10.097190 4.810197 8.329582 6.476698 7.338699 6.012093 9.668386 5.948709 9.987018 1.970693 11.193358 9.976752 3.415477 3.987386 7.394059 4.863280 11.176296 4.732587 6.289364 6.750848 10.471423 6.647101 11.160142 0.000000 C16H14O4S2 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 0 320.29879999999974 AuxInfo=1/0/N:11,13,12,14,17,19,18,20,9,10,7,8,15,16,21,22,3,5,4,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:36SSOOO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;;;;;;s7;s8;s7;s8;s7;s8;s1;s2;s11s15;s12s16;s13s15;s14s16;s3s5s9;s4s6s10;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2750700 0.1218538 0.0941184 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= 14196 NPrTT= 71378 LenC2= 11400 LenP2D= 34584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 251 251 251 251 251 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1713.37937806965 -1712.82549196653 0.553886103118 -1713.52274181058 -0.697249844049 -1713.69315960089 -0.170417790305 -1713.78186287957 -0.088703278680 -1713.82273233689 -0.040869457321 -1713.82515274901 -0.002420412117 -1713.82583917600 -0.000686426998 -1713.82587659181 -0.000037415803 -1713.82588031930 -0.000003727499 -1713.82607323933 -0.000192920024 -1713.82607384897 -0.000000609643 -1713.82607252442 0.000001324549 -1713.82607605432 -0.000003529897 -1713.82607632162 -0.000000267304 -1713.82607632519 -0.000000003571 -1713.82607632558 -0.000000000383 -1713.82607632560 -0.000000000018 -1713.82607632558 0.000000000013 -1713.82607633 19 1.707225321003e+03 -7.778064357941e+03 2.485376879635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231310 IEndB= 231310 NGot= 402653184 MDV= 402508475 LenX= 402508475 LenY= 402438338 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= 402652556 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= 690000000 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= 1.54D-14 1.00D-09 XBig12= 7.46D+02 1.91D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.48D+02 3.08D+00. 108 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.61D+00 1.48D-01. 108 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.60D-03 2.74D-03. 89 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 2.33D-07 3.44D-05. 19 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 5.39D-11 6.48D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 7.04D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 543 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.463 0.069 241.666 -4.419 0.023 151.704 565.655 0.197 491.680 -9.587 0.082 303.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3866S 2017-11-28T07:07:24.000+01:00 -88.09961 -88.09960 -18.82232 -18.82220 -18.77767 -18.77762 -10.05056 -10.05048 -9.94427 -9.94423 -9.93951 -9.93949 -9.93294 -9.93286 -9.92237 -9.92237 -9.92151 -9.92148 -9.92146 -9.92142 -9.91812 -9.91811 -7.69873 -7.69871 -5.72294 -5.72291 -5.71826 -5.71824 -5.70663 -5.70661 -1.02756 -1.02747 -0.94782 -0.94774 -0.80078 -0.79891 -0.74758 -0.73944 -0.70278 -0.69063 -0.69007 -0.68132 -0.64132 -0.60919 -0.57182 -0.56549 -0.56437 -0.56226 -0.53230 -0.52524 -0.46734 -0.46207 -0.45526 -0.45263 -0.42961 -0.42851 -0.42206 -0.42087 -0.41914 -0.41209 -0.40271 -0.39972 -0.38804 -0.38753 -0.36987 -0.36733 -0.36620 -0.35128 -0.34951 -0.34941 -0.34575 -0.33545 -0.31944 -0.31560 -0.31525 -0.30566 -0.29469 -0.28669 -0.28661 -0.25334 -0.24728 -0.24148 -0.24021 -0.23722 -0.22264 -0.21043 -0.20532 -0.11846 -0.06841 -0.06482 -0.05508 -0.04910 -0.04472 -0.03278 0.02169 0.02407 0.02949 0.02959 0.07659 0.08117 0.09278 0.09856 0.10431 0.10468 0.11371 0.11477 0.13667 0.14307 0.14319 0.14404 0.14852 0.15220 0.15420 0.15445 0.15837 0.16681 0.17207 0.17614 0.19532 0.19938 0.20087 0.21675 0.22674 0.23297 0.25327 0.25889 0.26487 0.27525 0.28354 0.28548 0.29556 0.29842 0.29873 0.31561 0.31764 0.31901 0.32918 0.33409 0.33918 0.34580 0.34646 0.34777 0.34883 0.36153 0.36416 0.36959 0.37314 0.37957 0.38842 0.39520 0.39630 0.40042 0.40796 0.41090 0.41437 0.41615 0.41636 0.43102 0.44423 0.44685 0.45100 0.46914 0.46931 0.47122 0.47977 0.48397 0.48702 0.50228 0.50890 0.52191 0.52904 0.56847 0.58395 0.58520 0.59052 0.60045 0.60985 0.61022 0.61989 0.62968 0.64462 0.64608 0.65175 0.65292 0.66865 0.66996 0.70029 0.70839 0.71104 0.71735 0.73571 0.75103 0.77336 0.77742 0.79426 0.79438 0.79953 0.81798 0.83186 0.84338 0.85379 0.87946 0.88208 0.91062 0.92357 0.92577 0.94739 0.94846 0.95535 0.96134 0.96894 0.98161 0.98454 1.00151 1.02725 1.05967 1.06132 1.07786 1.10911 1.11286 1.17204 1.17503 1.19747 1.20327 1.28845 1.29634 1.33718 1.34269 1.44874 1.48339 1.57301 1.57598 1.64536 1.64760 5.11862 5.13604 5.14045 5.16490 5.18589 5.19221 7.38096 7.43624 22.26692 22.27113 22.40916 22.41113 22.52277 22.52438 22.55260 22.56853 22.60926 22.61067 22.64113 22.64318 22.68317 22.68469 22.76605 22.77328 41.43423 41.43450 41.50569 41.50716 191.61695 191.67003 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 O O O O 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 0.056380 0.056186 -0.406316 -0.406581 -0.228617 -0.228395 0.452079 0.451787 -0.616782 -0.617328 -0.352294 -0.351485 -0.392874 -0.392789 -0.251647 -0.251288 -0.188435 -0.189074 -0.189325 -0.189134 0.214268 0.214518 0.244046 0.250286 0.244385 0.250293 0.264286 0.264000 0.240582 0.240604 0.266026 0.265917 0.259300 0.259306 0.379084 0.379031 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 S S O O O O C C C C C C C C C C C C C C C C 0.056380 0.056186 -0.027232 -0.027551 -0.228617 -0.228395 0.452079 0.451787 -0.122450 -0.122649 -0.088009 -0.087485 -0.152292 -0.152185 -0.251647 -0.251288 0.077591 0.076842 0.069975 0.070173 0.214268 0.214518 0.00000 -8.59447274e-03 -5.04864850e-01 4.37621696e-03 3.16462864e+02 6.87910645e-02 2.41666285e+02 -4.41935815e+00 2.29993640e-02 1.51704152e+02 -0.0007 -0.0005 0.0018 3.1680 4.1243 5.1781 9.4696 11.7472 14.4277 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3793 11.5930 14.3895 24.2729 27.0141 31.9811 40.1390 40.9455 54.6518 86.4108 109.0989 143.7054 163.9996 222.5397 227.4259 300.5946 324.1206 336.5736 343.1607 350.8559 353.2425 383.9889 405.1522 405.6189 408.0216 408.6363 505.6312 506.6025 520.6947 521.0076 582.3782 583.3728 627.9566 628.1029 649.5479 650.3553 699.9134 700.1274 732.3120 732.8099 806.9732 807.0256 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