Gaussian 09 GINC-KIMIK2079 CBGUSER 000264379 EM64L-G09RevD.01 27-Feb-2018 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 272.3005999999998 0 1 AuxInfo=1/0/N:16,14,15,18,10,11,17,8,19,12,4,6,5,13,9,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31SSO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s5;s3s7;s6;s6;s1s8;s2s9;s10;s11;s14s15;s13;s17;s2s18;s4;s4;s8;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10677.inp" -scrdir="/scratch/" chk=000264379.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 000264379 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 32 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 31.9720718 31.9720718 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 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 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 1 1 2 2 3 4 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 7 12 13 19 9 5 6 20 21 7 8 10 11 9 12 22 13 14 23 15 24 25 17 16 26 16 27 28 18 29 19 30 31 1.7344 1.7344 1.7323 1.7289 1.2189 1.4929 1.5076 1.11 1.1218 1.3769 1.4486 1.4023 1.4034 1.4632 1.3619 1.0819 1.4714 1.398 1.0871 1.3964 1.093 1.0782 1.3688 1.3981 1.0885 1.3993 1.0889 1.0876 1.44 1.0839 1.3664 1.0817 1.0775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 5 5 5 6 6 20 4 4 7 4 4 10 1 1 5 5 5 12 3 3 7 6 6 14 6 6 15 1 1 8 2 2 9 10 10 16 11 11 16 14 14 15 13 13 18 17 17 19 2 2 18 1 2 4 4 4 4 4 4 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 12 19 6 20 21 20 21 21 7 8 8 10 11 11 5 9 9 12 22 22 7 13 13 14 23 23 15 24 24 8 25 25 9 17 17 16 26 26 16 27 27 15 28 28 18 29 29 19 30 30 18 31 31 93.1008 92.9828 110.8466 110.9288 109.3773 110.7198 109.7945 105.0075 125.1959 122.2312 112.5728 120.4237 119.6904 119.8859 110.3827 121.2449 128.3452 113.407 121.5592 125.0336 122.4875 120.2471 117.2574 119.8771 120.2193 119.9035 119.9247 119.7449 120.3304 110.5313 121.3362 128.1325 117.8159 110.499 131.6086 120.2461 119.7979 119.9561 120.2211 119.795 119.9839 119.8449 120.0995 120.0556 112.7854 125.3325 121.8708 113.2898 121.8074 124.9027 110.4197 121.6443 127.9353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 19 19 13 13 6 6 20 20 21 21 5 5 20 20 21 21 4 4 8 8 4 4 7 7 4 4 11 11 4 4 10 10 1 1 5 5 5 5 22 22 3 3 7 7 6 6 23 23 6 6 24 24 2 2 9 9 10 10 26 26 11 11 27 27 13 13 29 29 17 17 30 30 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 12 12 13 13 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 5 9 8 25 9 17 18 31 7 8 7 8 7 8 10 11 10 11 10 11 1 9 1 9 12 22 12 22 14 23 14 23 15 24 15 24 3 13 3 13 1 25 1 25 2 17 2 17 16 26 16 26 16 27 16 27 18 29 18 29 15 28 15 28 14 28 14 28 19 30 19 30 2 31 2 31 -0.4967 -178.7507 0.0747 179.9984 178.6329 1.4449 -1.2676 179.0001 -89.1076 91.018 147.46 -32.4144 32.0945 -147.7799 -87.0773 93.0112 36.4752 -143.4363 151.9668 -27.9447 -179.1102 -1.0137 0.7747 178.8713 179.1409 -1.0191 -0.7479 179.0921 -179.7323 0.3616 0.1791 -179.7271 179.7295 -0.2968 -0.1825 179.7913 160.0744 -18.8936 -17.8385 163.1935 0.3542 -179.563 -179.4792 0.6036 -32.7876 143.6888 146.2048 -37.3189 -0.0575 179.9349 179.8489 -0.1587 0.0642 -179.9006 -179.9094 0.1258 -1.2475 177.5474 -177.9206 0.8743 -0.061 179.9195 179.9466 -0.0729 0.0576 -179.9229 -179.9777 0.0418 0.3102 -179.7076 -178.5321 1.4501 0.7803 -179.5087 -179.2013 0.5098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 10731 NPrTT= 53734 LenC2= 9446 LenP2D= 29938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.64D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00564 0.00825 0.01411 0.01493 0.01504 0.01678 0.01755 0.01859 0.01911 0.02012 0.02071 0.02086 0.02103 0.02108 0.02110 0.02115 0.02120 0.02136 0.02250 0.02262 0.02328 0.02690 0.03037 0.04024 0.04415 0.05675 0.06547 0.10014 0.13392 0.14659 0.15858 0.15988 0.16000 0.16000 0.16002 0.16002 0.16010 0.16018 0.16057 0.21937 0.22003 0.22039 0.22287 0.22339 0.22605 0.23234 0.23513 0.24212 0.24929 0.25068 0.25536 0.26054 0.29953 0.30629 0.31271 0.31619 0.31724 0.32126 0.32610 0.33184 0.34512 0.34902 0.34969 0.35059 0.35133 0.35332 0.35683 0.35777 0.36080 0.36254 0.36643 0.37578 0.38252 0.39334 0.41667 0.41757 0.45252 0.45302 0.45808 0.45932 0.46813 0.49067 0.50536 0.52945 0.55941 0.88766 RFO step: Lambda=-2.09537960D-07. 1 2 3 0.00191032 0.00000125 0.00000000 0.00000101 0.00000054 0.00000054 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 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 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 3.45348 3.36526 3.43173 3.37011 2.42114 2.88068 2.89731 2.09071 2.08041 2.65678 2.72389 2.68183 2.68018 2.79776 2.61946 2.06601 2.79185 2.66908 2.07424 2.67226 2.07026 2.05754 2.64223 2.67381 2.07160 2.67140 2.07123 2.07105 2.71292 2.06327 2.62727 2.06428 2.05819 1.57457 1.56999 1.97040 1.88199 1.90491 1.90728 1.90794 1.88960 2.19184 2.12712 1.96381 2.10575 2.10465 2.07278 1.93346 2.12271 2.22360 1.99956 2.13825 2.14521 2.09557 2.08372 2.10389 2.10836 2.08748 2.08734 2.10338 2.08006 2.09969 1.95326 2.08069 2.24913 2.03913 1.93145 2.30987 2.09563 2.09299 2.09456 2.10012 2.08851 2.09455 2.08609 2.09785 2.09924 1.98713 2.14600 2.14943 1.97217 2.15823 2.15277 1.96376 2.07883 2.24058 -0.00591 -3.06506 -0.00254 3.12520 3.09240 0.02037 -0.01890 3.12755 -1.36824 1.73989 2.80625 -0.36880 0.75727 -2.41779 -1.26108 1.88189 0.83314 -2.30707 2.89830 -0.24191 3.12351 -0.10647 0.01267 3.06588 -3.12738 0.03328 -0.01524 -3.13777 -3.13876 0.00079 0.00148 3.14103 3.14061 -0.01301 0.00037 3.12993 2.68997 -0.44765 -0.35455 2.79102 0.01044 -3.11563 3.13289 0.00682 -0.27749 2.77599 2.86016 -0.36955 -0.00234 3.13659 3.14130 -0.00296 -0.00136 -3.14089 -3.13079 0.01287 -0.01743 3.08708 -3.07500 0.02951 0.00133 3.14003 -3.13760 0.00110 0.00050 -3.13819 3.14002 0.00133 0.00331 3.13831 -3.10112 0.03388 0.01285 -3.13416 -3.12217 0.01400 0.00012 -0.00005 -0.00010 0.00000 0.00007 0.00001 -0.00001 0.00000 0.00002 -0.00009 0.00003 -0.00004 -0.00001 -0.00005 -0.00005 -0.00002 -0.00007 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00002 -0.00003 0.00000 -0.00005 -0.00008 0.00013 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00009 -0.00002 -0.00006 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 -0.00002 0.00001 -0.00008 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00011 0.00005 -0.00001 0.00006 0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00004 0.00001 -0.00001 -0.00005 0.00007 -0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 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-0.00199 -0.00099 -0.00177 -0.00102 -0.00073 -0.00095 -0.00066 -0.00104 -0.00076 0.00017 -0.00025 0.00090 0.00047 -0.00030 0.00004 -0.00100 -0.00065 0.00012 0.00018 -0.00016 -0.00010 -0.00030 0.00023 -0.00002 0.00051 0.00010 -0.00007 0.00055 0.00038 0.00061 0.00011 0.00026 -0.00024 -0.00156 -0.00171 -0.00139 -0.00154 0.00030 0.00005 0.00024 -0.00001 0.00007 0.00022 -0.00047 -0.00031 0.00021 0.00042 0.00035 0.00055 -0.00025 -0.00019 0.00000 0.00005 0.00007 0.00001 -0.00008 -0.00014 0.00023 -0.00021 0.00002 -0.00041 -0.00057 -0.00006 -0.00014 0.00037 3.45398 3.36512 3.43134 3.37017 2.42125 2.88072 2.89730 2.09071 2.08046 2.65660 2.72396 2.68174 2.68016 2.79757 2.61937 2.06597 2.79171 2.66910 2.07417 2.67221 2.07026 2.05752 2.64222 2.67375 2.07158 2.67140 2.07121 2.07103 2.71295 2.06324 2.62720 2.06426 2.05815 1.57459 1.57010 1.97016 1.88208 1.90496 1.90745 1.90811 1.88936 2.19175 2.12704 1.96396 2.10584 2.10455 2.07280 1.93327 2.12225 2.22423 1.99954 2.13820 2.14527 2.09555 2.08367 2.10396 2.10831 2.08747 2.08741 2.10342 2.08001 2.09970 1.95331 2.08058 2.24920 2.03930 1.93147 2.30967 2.09567 2.09300 2.09451 2.10007 2.08855 2.09456 2.08610 2.09784 2.09925 1.98710 2.14601 2.14946 1.97221 2.15818 2.15277 1.96363 2.07865 2.24090 -0.00638 -3.06520 -0.00262 3.12558 3.09183 0.01993 -0.01833 3.12767 -1.36933 1.73802 2.80504 -0.37079 0.75627 -2.41956 -1.26210 1.88116 0.83220 -2.30773 2.89726 -0.24267 3.12368 -0.10672 0.01357 3.06635 -3.12768 0.03331 -0.01624 -3.13843 -3.13864 0.00097 0.00131 3.14093 3.14031 -0.01279 0.00035 3.13044 2.69008 -0.44771 -0.35400 2.79140 0.01105 -3.11552 3.13315 0.00658 -0.27905 2.77428 2.85877 -0.37109 -0.00204 3.13665 3.14153 -0.00297 -0.00129 -3.14067 -3.13125 0.01256 -0.01722 3.08750 -3.07466 0.03007 0.00108 3.13983 -3.13760 0.00115 0.00057 -3.13818 3.13994 0.00119 0.00354 3.13810 -3.10110 0.03347 0.01228 -3.13422 -3.12231 0.01437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000025 0.006644 0.001910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.787289e-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 1 1 2 2 3 4 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 7 12 13 19 9 5 6 20 21 7 8 10 11 9 12 22 13 14 23 15 24 25 17 16 26 16 27 28 18 29 19 30 31 1.8275 1.7808 1.816 1.7834 1.2812 1.5244 1.5332 1.1064 1.1009 1.4059 1.4414 1.4192 1.4183 1.4805 1.3862 1.0933 1.4774 1.4124 1.0976 1.4141 1.0955 1.0888 1.3982 1.4149 1.0962 1.4136 1.096 1.096 1.4356 1.0918 1.3903 1.0924 1.0891 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 13 5 5 5 6 6 20 4 4 7 4 4 10 1 1 5 5 5 12 3 3 7 6 6 14 6 6 15 1 1 8 2 2 9 10 10 16 11 11 16 14 14 15 13 13 18 17 17 19 2 2 18 1 2 4 4 4 4 4 4 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 12 19 6 20 21 20 21 21 7 8 8 10 11 11 5 9 9 12 22 22 7 13 13 14 23 23 15 24 24 8 25 25 9 17 17 16 26 26 16 27 27 15 28 28 18 29 29 19 30 30 18 31 31 90.2164 89.954 112.8953 107.8303 109.1433 109.279 109.3168 108.2662 125.583 121.8747 112.5182 120.6506 120.5878 118.7616 110.7794 121.6222 127.4032 114.5661 122.5129 122.9115 120.067 119.3885 120.5441 120.8003 119.6038 119.5958 120.5147 119.1785 120.3032 111.9138 119.2147 128.8657 116.8334 110.6639 132.3459 120.0708 119.9197 120.0094 120.3282 119.6627 120.0089 119.5243 120.1978 120.2777 113.8541 122.9568 123.153 112.9967 123.6572 123.3449 112.5152 119.1083 128.3758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 7 7 19 19 13 13 6 6 20 20 21 21 5 5 20 20 21 21 4 4 8 8 4 4 7 7 4 4 11 11 4 4 10 10 1 1 5 5 5 5 22 22 3 3 7 7 6 6 23 23 6 6 24 24 2 2 9 9 10 10 26 26 11 11 27 27 13 13 29 29 17 17 30 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 12 12 13 13 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 5 9 8 25 9 17 18 31 7 8 7 8 7 8 10 11 10 11 10 11 1 9 1 9 12 22 12 22 14 23 14 23 15 24 15 24 3 13 3 13 1 25 1 25 2 17 2 17 16 26 16 26 16 27 16 27 18 29 18 29 15 28 15 28 14 28 14 28 19 30 19 30 2 31 2 -0.3385 -175.615 -0.1456 179.061 177.1814 1.1674 -1.0831 179.1957 -78.3946 99.6882 160.7864 -21.1308 43.3881 -138.5291 -72.2547 107.8243 47.7356 -132.1855 166.0604 -13.8606 178.9637 -6.1004 0.7261 175.662 -179.1856 1.9066 -0.8735 -179.7812 -179.8379 0.0451 0.0846 179.9676 179.9437 -0.7454 0.0212 179.3321 154.1241 -25.6482 -20.3141 159.9136 0.5983 -178.5123 179.5012 0.3906 -15.899 159.0525 163.8749 -21.1736 -0.134 179.7135 179.983 -0.1695 -0.0779 -179.9595 -179.381 0.7375 -0.9988 176.8768 -176.1847 1.6909 0.0761 179.9103 -179.7712 0.0629 0.0289 -179.8051 179.9101 0.076 0.1896 179.8121 -177.6813 1.9412 0.7364 -179.5743 -178.8874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.3005999999998 AuxInfo=1/0/N:16,14,15,18,10,11,17,8,19,12,4,6,5,13,9,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31SSO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s5;s3s7;s6;s6;s1s8;s2s9;s10;s11;s14s15;s13;s17;s2s18;s4;s4;s8;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.554248 0.000000 3.902279 3.019526 0.000000 4.021393 5.820982 2.993605 0.000000 2.562666 5.261536 2.990493 1.492925 0.000000 4.768466 6.338585 3.593938 1.507628 2.470571 0.000000 1.734359 4.006739 2.354285 2.548375 1.376887 3.342349 0.000000 2.553376 6.336829 4.385238 2.575635 1.448553 3.376259 2.350601 0.000000 2.789583 2.746793 1.218880 3.146065 2.556707 3.758420 1.463243 3.774285 0.000000 5.482661 7.624604 4.969955 2.525938 3.285365 1.402256 4.343269 3.668971 5.004388 0.000000 5.253187 5.835516 3.289185 2.517596 3.329620 1.403365 3.725621 4.457222 3.627831 2.428341 0.000000 1.734404 6.153311 4.840486 3.751524 2.349561 4.508373 2.518250 1.361886 3.948405 4.841320 5.397178 0.000000 3.075932 1.732321 2.336151 4.570517 3.811773 5.007343 2.505651 4.811541 1.471418 6.184664 4.668497 4.624562 0.000000 6.495593 8.359737 5.857906 3.808289 4.518785 2.423607 5.404977 4.894248 5.910653 1.398018 2.797934 5.943000 6.934605 0.000000 6.302825 6.772619 4.524163 3.801836 4.550006 2.423762 4.923032 5.507222 4.804308 2.798698 1.396415 6.401685 5.628176 2.420731 0.000000 6.860127 7.988032 5.677944 4.308414 5.039844 2.800814 5.650987 5.692936 5.830481 2.424538 2.423827 6.642062 6.696867 1.398137 1.399270 0.000000 3.136963 2.556404 3.585914 5.386074 4.439323 5.619189 3.150785 5.174279 2.591025 6.615205 5.271225 4.732666 1.368774 7.219122 6.015298 6.955021 0.000000 4.353334 2.550412 4.614466 6.754321 5.841901 6.981578 4.516467 6.564484 3.784516 8.005479 6.503133 6.018974 2.339589 8.540198 7.155348 8.157426 1.439961 0.000000 5.037621 1.728907 4.494309 7.062319 6.300669 7.416324 4.956172 7.185451 3.932155 8.583259 6.860800 6.747468 2.510329 9.183891 7.603680 8.745022 2.344442 1.366398 0.000000 4.659443 6.763201 3.927029 1.110037 2.155212 2.165479 3.392134 2.741841 4.124519 2.708409 3.366587 4.045938 5.566278 4.070807 4.533084 4.816353 6.396658 7.768094 8.055289 0.000000 4.373682 5.259658 2.285850 1.121787 2.144423 2.162593 2.727127 3.431143 2.827271 3.402475 2.645143 4.451896 4.285014 4.553154 4.019587 4.800989 5.320832 6.581825 6.675805 1.770728 0.000000 3.607685 7.355042 5.189100 2.831715 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20 H 1S 2S 21 H 1S 2S 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 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 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 C 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 H 1S|2S|21 H 1S|2S|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 0.74104 1.22735 0.97776 1.00667 1.09220 0.84014 1.80077 1.79656 1.80015 0.20945 0.21054 0.21005 0.74360 0.68332 0.72861 0.53185 0.48435 0.58898 0.74104 1.22735 0.97765 1.00700 1.09691 0.84064 1.79384 1.80291 1.80069 0.21084 0.20965 0.20923 0.65009 0.76366 0.74595 0.35682 0.70540 0.50152 1.13243 0.85921 0.96927 0.86232 1.20278 1.15124 1.05453 0.39347 0.35584 0.22507 1.17415 0.81415 0.71319 0.78158 0.90603 0.90976 0.90506 0.18697 0.18520 0.17964 1.17440 0.81387 0.76080 0.33141 0.89363 0.84891 0.84497 -0.24357 0.01348 -0.03151 1.17439 0.81394 0.75955 0.36007 0.87459 0.91060 0.80610 -0.07204 -0.19552 0.08028 1.17424 0.81372 0.73370 0.75282 0.91477 0.89083 0.85599 0.06903 0.11462 0.17957 1.17435 0.81406 0.75487 0.48420 0.92694 0.86532 0.84537 0.14975 0.14308 0.10412 1.17444 0.81369 0.78750 0.26458 0.86415 0.83263 0.84484 0.03476 0.04758 0.06040 1.17436 0.81403 0.75206 0.53282 0.88305 0.93648 0.81280 0.11004 0.19864 0.18778 1.17436 0.81400 0.75341 0.54894 0.90284 0.91451 0.81238 0.21193 0.03575 0.22858 1.17435 0.81411 0.75925 0.63754 0.85854 0.88803 0.89618 0.05776 0.21824 0.24104 1.17428 0.81380 0.74248 0.68691 0.87884 0.86112 0.91272 0.01632 0.26909 -0.01702 1.17439 0.81412 0.75587 0.50645 0.89418 0.92087 0.80629 0.17851 -0.03601 0.22065 1.17439 0.81410 0.75577 0.51197 0.87921 0.94298 0.79846 0.04007 0.15302 0.16799 1.17438 0.81415 0.75473 0.52241 0.88488 0.92915 0.80871 0.09573 0.06435 0.19855 1.17437 0.81402 0.75417 0.52547 0.89893 0.80194 0.92586 0.11853 0.17776 0.07731 1.17438 0.81419 0.75829 0.44448 0.87736 0.81238 0.93897 0.04611 0.19962 0.08280 1.17434 0.81415 0.76080 0.62608 0.93526 0.83880 0.87157 0.20588 0.27786 0.03834 0.51038 0.26509 0.49852 0.22599 0.51665 0.22714 0.52139 0.25242 0.51469 0.20813 0.51046 0.21047 0.52020 0.25372 0.51959 0.25069 0.52006 0.24942 0.51383 0.20152 0.51602 0.22988 0.51040 0.20987 0.3743 1.2987 -3.1457 3.4237 -109.9080 -114.4420 -125.6400 -8.6566 -2.3463 0.2122 6.7554 2.2213 -8.9767 -8.6566 -2.3463 0.2122 -42.7785 18.5905 0.4337 -49.1934 -28.7836 -25.6009 -21.9607 13.7204 -13.1419 0.0463 -5342.6259 -1935.5906 -835.9536 -190.2874 156.0712 85.9912 83.2769 12.6474 166.7181 -1222.1749 -1115.0878 -451.7303 120.7801 34.4162 3.7926 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 0 272.3005999999998 AuxInfo=1/0/N:16,14,15,18,10,11,17,8,19,12,4,6,5,13,9,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31SSO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s5;s3s7;s6;s6;s1s8;s2s9;s10;s11;s14s15;s13;s17;s2s18;s4;s4;s8;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.956525 0.000000 4.030659 2.992173 0.000000 4.164524 5.843327 3.006659 0.000000 2.671959 5.398685 3.002169 1.524388 0.000000 4.911818 6.089598 3.526879 1.533193 2.548135 0.000000 1.827502 4.185813 2.394600 2.606619 1.405909 3.360043 0.000000 2.633494 6.551860 4.385319 2.592696 1.441421 3.518699 2.367802 0.000000 2.892904 2.811159 1.281212 3.195435 2.587883 3.706675 1.480511 3.800386 0.000000 5.395504 7.208249 4.838204 2.565775 3.246314 1.419163 4.179310 3.723115 4.793871 0.000000 5.638108 5.588573 3.304492 2.564227 3.552921 1.418289 3.949712 4.741518 3.751495 2.441830 0.000000 1.780818 6.497910 4.888476 3.807396 2.379174 4.654227 2.556495 1.386158 4.006518 4.826371 5.747622 0.000000 3.262464 1.815994 2.383673 4.611421 3.880010 4.897605 2.568604 4.908786 1.477381 5.859592 4.738959 4.782796 0.000000 6.449454 7.806287 5.725554 3.868053 4.538557 2.462048 5.276448 5.028492 5.698797 1.412414 2.824980 6.009392 6.565041 0.000000 6.652505 6.338138 4.502434 3.866240 4.761800 2.459255 5.094922 5.822662 4.852371 2.819282 1.414097 6.771126 5.584826 2.443717 0.000000 7.016622 7.420896 5.590475 4.381263 5.169636 2.848072 5.669255 5.947912 5.727187 2.449416 2.452936 6.889558 6.446803 1.414920 1.413645 0.000000 3.243653 2.654218 3.709298 5.484865 4.538161 5.621025 3.208658 5.293003 2.630696 6.328219 5.552422 4.878942 1.398209 6.906649 6.200619 6.850720 0.000000 4.555489 2.648064 4.706824 6.819221 5.948358 6.878870 4.604419 6.722449 3.823823 7.604987 6.620720 6.248148 2.374767 8.053895 7.128612 7.834299 1.435616 0.000000 5.360498 1.783383 4.527277 7.091863 6.419149 7.195297 5.086331 7.381423 3.971439 8.110485 6.739280 7.059383 2.544225 8.568816 7.281078 8.188929 2.356572 1.390290 0.000000 4.766401 6.884115 3.999232 1.106357 2.140235 2.166751 3.446721 2.662630 4.210469 2.782245 3.340525 4.019353 5.645415 4.140156 4.534355 4.859143 6.489176 7.851934 8.151098 0.000000 4.532503 5.353829 2.370889 1.100906 2.153238 2.163183 2.823024 3.390003 2.960436 3.449779 2.639419 4.473134 4.409369 4.616714 4.046242 4.858029 5.500759 6.736188 6.794667 1.788726 0.000000 3.687770 7.558959 5.196843 2.858643 2.228679 3.717749 3.394591 1.093285 4.768713 3.664789 5.077632 2.182553 5.948678 4.983492 6.098400 6.065586 6.355287 7.788661 8.441874 2.501936 3.754307 0.000000 5.249815 7.804428 5.383312 2.767150 3.185705 2.181255 4.301466 3.223507 5.206635 1.097639 3.437963 4.341636 6.317319 2.175101 3.916909 3.441196 6.709073 8.057025 8.666439 2.660713 3.807955 2.916729 0.000000 5.671792 4.890731 2.587053 2.756662 3.711249 2.174116 3.882609 5.062101 3.341195 3.433222 1.095535 6.003429 4.319197 3.920474 2.182485 3.446408 5.335142 6.311828 6.223405 3.623100 2.384438 5.513012 4.341351 0.000000 2.499910 7.415384 5.957113 4.797103 3.432332 5.614619 3.618578 2.236297 5.041117 5.619088 6.763836 1.088801 5.700004 6.754948 7.733162 7.734894 5.636645 6.938794 7.840697 4.869204 5.499232 2.664334 4.992063 7.069712 0.000000 7.049009 8.762992 6.749832 4.742183 5.288533 3.452408 6.072777 5.535301 6.626937 2.177443 3.921210 6.448068 7.444792 1.096244 3.438650 2.180662 7.653416 8.795872 9.414607 4.870426 5.581539 5.359411 2.501310 5.016704 7.060304 0.000000 7.375431 6.310874 4.826470 4.739082 5.625888 3.448480 5.789037 6.779097 5.292728 3.915315 2.176022 7.673068 5.849545 3.438666 1.096046 2.179345 6.487319 7.235031 7.231679 5.459165 4.728513 7.119843 5.012947 2.509342 8.662380 4.347000 0.000000 7.952170 8.144407 6.543858 5.477212 6.232188 3.944022 6.670745 6.968386 6.668596 3.443337 3.446714 7.857094 7.257077 2.182443 2.182150 1.095952 7.561854 8.434334 8.791478 5.933743 5.933115 7.068115 4.346449 4.353222 8.663797 2.514448 2.514387 0.000000 2.724841 3.710516 4.203510 5.374991 4.273449 5.470270 3.062491 4.785711 2.992658 5.961227 5.616459 4.238485 2.192730 6.537867 6.222359 6.660917 1.091834 2.228790 3.383250 6.305855 5.604702 5.820563 6.215499 5.601147 4.899137 7.170234 6.649991 7.367167 0.000000 5.114016 3.701540 5.754427 7.689036 6.741402 7.679283 5.422744 7.378642 4.807348 8.272123 7.459139 6.774661 3.403117 8.635494 7.856946 8.440367 2.234405 1.092372 2.189929 8.702068 7.696294 8.433524 8.682067 7.241374 7.348287 9.288132 7.961919 8.962061 2.638318 0.000000 6.410151 2.501294 5.432629 8.107576 7.485753 8.181030 6.158604 8.463724 4.997013 9.114150 7.627627 8.127659 3.606019 9.511253 8.094574 9.038870 3.411003 2.235904 1.089147 9.171705 7.751490 9.524361 9.708805 7.058852 8.888270 10.360685 7.933674 9.577948 4.394323 2.667577 0.000000 0.4224819 0.2275564 0.1742488 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= 218 218 218 218 218 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 53734 LenC2= 9434 LenP2D= 29789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.02D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1486.63545225262 -1486.62077516425 0.014677088366 -1486.97996980331 -0.359194639060 -1487.00138371369 -0.021413910379 -1487.09971962236 -0.098335908666 -1487.10982837341 -0.010108751052 -1487.11108074045 -0.001252367044 -1487.11138592241 -0.000305181959 -1487.11142728542 -0.000041363010 -1487.11150279876 -0.000075513343 -1487.11150071714 0.000002081622 -1487.11150361700 -0.000002899852 -1487.11150354551 0.000000071482 -1487.11150366339 -0.000000117876 -1487.11150366816 -0.000000004770 -1487.11150366840 -0.000000000243 -1487.11150366839 0.000000000010 -1487.11150366843 -0.000000000040 -1487.11150367 18 1.482875684122e+03 -6.621668222507e+03 2.090622283276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47250658e-01 5.10929534e-01 -1.23761384e+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 16 16 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 0.045218525 0.010934021 -0.031785131 0.015503758 -0.006687815 0.052759861 -0.023961568 -0.029343768 0.072514405 0.002028246 -0.001111207 0.027867440 -0.019129120 0.020041862 0.002639747 0.000464897 0.004660338 0.006936393 -0.003695510 -0.011702489 0.007544875 -0.015065282 -0.014963415 0.018609732 0.020785769 0.023901823 -0.058879632 -0.001619621 0.001815325 -0.001409189 0.007556264 -0.003471533 0.003791286 -0.000763767 0.010765875 -0.009120358 -0.013823158 0.008050274 -0.000738231 -0.008992597 0.003099350 -0.005659812 0.002822185 -0.010052702 -0.000398593 -0.005005549 -0.007862185 -0.004044041 0.011014487 -0.004583006 -0.025619528 -0.014029363 0.004482005 -0.022314342 0.011261552 -0.005582960 -0.004284418 0.000585570 0.000225380 -0.005666013 -0.005277883 0.002716521 -0.010490388 -0.005853737 0.004569722 -0.000293076 -0.001945834 0.006357148 0.000320907 0.000164341 0.000121413 0.001614811 0.002365530 0.004798087 -0.004689473 -0.004699696 0.000798345 -0.002551047 0.001248394 -0.004727987 0.000477210 -0.003299694 -0.004139479 -0.002262723 -0.004433188 0.001791484 -0.002173121 0.004276392 -0.002568768 -0.005753335 0.006299655 -0.002331661 0.003055784 0.072514405 0.015783372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1487.13441560958 -1487.13453040991 -0.000114800337 -1487.13452370930 0.000006700611 -1487.13453120205 -0.000007492748 -1487.13475687978 -0.000225677728 -1487.13475677892 0.000000100853 -1487.13475703023 -0.000000251307 -1487.13475725306 -0.000000222828 -1487.13475733926 -0.000000086197 -1487.13475734091 -0.000000001650 -1487.13475734098 -0.000000000073 -1487.13475734106 -0.000000000080 -1487.13475734107 -0.000000000005 -1487.13475734 13 1.481501708305e+03 -6.568251845515e+03 2.064848122309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.132205 -88.128958 -18.752520 -10.003478 -9.948963 -9.947748 -9.947365 -9.945203 -9.937315 -9.930246 -9.926020 -9.923991 -9.912143 -9.904971 -9.901569 -9.900063 -9.899820 -9.899185 -9.894552 -7.733694 -7.730078 -5.755523 -5.751827 -5.750688 -5.746984 -5.745512 -5.742046 -0.946841 -0.821890 -0.817661 -0.771974 -0.720409 -0.704426 -0.686014 -0.674734 -0.669873 -0.666870 -0.616866 -0.588206 -0.543435 -0.535077 -0.523448 -0.519936 -0.506843 -0.479771 -0.463704 -0.446012 -0.427614 -0.406812 -0.402318 -0.397516 -0.387991 -0.383754 -0.374540 -0.370359 -0.367754 -0.361185 -0.351835 -0.349689 -0.342031 -0.327181 -0.323380 -0.319302 -0.315879 -0.306512 -0.296567 -0.289697 -0.240407 -0.237847 -0.226983 -0.223340 -0.218819 -0.213057 -0.208560 -0.113856 -0.066911 -0.034627 -0.030772 -0.024276 -0.009070 -0.002657 0.011547 0.031003 0.045551 0.064892 0.095064 0.099811 0.105724 0.113353 0.116444 0.125501 0.134822 0.137608 0.142210 0.144217 0.157928 0.160531 0.165211 0.170965 0.192450 0.194764 0.211092 0.217106 0.224461 0.233790 0.238691 0.242935 0.259372 0.263342 0.267838 0.270844 0.280948 0.281495 0.288169 0.289762 0.298267 0.302810 0.318142 0.328542 0.332574 0.337859 0.340459 0.343032 0.350847 0.354850 0.366984 0.372034 0.373559 0.375048 0.381196 0.385871 0.392247 0.399121 0.403845 0.416872 0.419318 0.423401 0.432197 0.433302 0.440643 0.444792 0.453339 0.467175 0.475095 0.485511 0.488401 0.501511 0.509465 0.528704 0.530449 0.545162 0.554060 0.561716 0.581707 0.587550 0.593805 0.600644 0.612803 0.617890 0.629802 0.645194 0.658056 0.668807 0.675324 0.692245 0.694219 0.731995 0.763803 0.769841 0.789177 0.800907 0.827803 0.854372 0.864341 0.879825 0.890395 0.909317 0.915236 0.921206 0.929930 0.945965 0.970638 0.988543 1.008915 1.020456 1.038744 1.057245 1.064720 1.106343 1.117428 1.132186 1.137891 1.169316 1.191983 1.194573 1.227486 1.286745 1.321151 1.341715 1.372916 1.381220 1.499721 1.719281 5.079292 5.092644 5.111326 5.137779 5.226965 5.253403 7.417416 7.456702 22.272185 22.366046 22.424035 22.468405 22.518152 22.553621 22.560718 22.574451 22.634112 22.648843 22.668876 22.677100 22.689633 22.713143 22.749188 22.788247 41.566374 191.676672 191.721313 121.095869 121.095939 29.116990 15.955650 15.953232 15.952906 15.955024 15.955336 15.955326 15.954687 15.956025 15.954652 15.956092 15.955586 15.955978 15.956118 15.954923 15.955995 15.954773 18.392146 18.392637 17.454102 17.454921 17.460293 17.461045 17.469898 17.470301 2.572456 1.712991 1.701849 1.489040 1.662526 1.718530 2.031704 1.872085 1.676669 1.612339 1.729124 1.696079 1.490775 1.549282 1.483027 1.457222 1.616344 1.248348 1.191923 1.176673 1.578661 1.337139 1.309116 1.460988 1.294974 1.626224 1.300392 1.408543 1.225074 1.355343 1.535922 1.832080 1.220530 1.591552 1.432307 1.602574 1.810882 1.331872 1.454588 1.382927 1.622691 1.604195 1.532044 1.278560 1.178106 1.454480 2.153663 1.843190 1.654899 1.441814 1.423432 1.708655 1.901106 2.037548 1.565780 2.180935 2.282257 2.095938 1.396570 1.276692 1.256925 1.218176 1.334513 1.288491 1.184123 1.229903 1.314254 1.230647 1.383436 1.252005 1.212000 1.212347 1.351728 1.366732 1.520774 1.238098 1.038310 1.149395 1.079636 1.631129 1.546430 1.442901 1.326555 1.351537 1.363918 1.407066 1.564718 1.500675 1.558687 1.558236 1.824522 1.745300 1.503277 1.511934 1.626583 1.935612 1.608183 1.979025 1.629636 1.681042 1.704721 1.595182 1.587055 1.651122 1.904401 1.918076 1.893486 1.800027 1.604389 2.104259 2.120961 2.250544 2.052741 2.186811 2.578522 2.070631 2.055274 2.297064 2.078707 2.183156 2.329120 2.332229 2.191224 2.308870 2.276149 2.460914 2.341032 2.510774 2.443631 2.298332 2.304750 2.848267 3.192887 2.066507 2.341371 2.110560 2.223508 2.455702 2.327653 2.264252 2.613544 2.591121 2.374100 2.630266 2.623755 2.804718 2.835706 2.751581 2.854096 2.866314 2.905132 2.833668 2.941345 2.955178 2.932956 2.969785 2.779830 2.983453 3.033469 3.046726 2.910968 2.990149 2.706709 2.641767 2.652054 2.820622 2.907669 2.637646 2.759375 2.818816 2.772735 2.753209 2.809382 2.856931 2.924594 5.242790 13.838799 13.846467 13.887301 13.874759 13.873351 13.874792 29.786368 29.806120 57.413051 57.405820 57.401591 57.407561 57.410228 57.408959 57.406254 57.405073 57.397697 57.401719 57.389536 57.381588 57.395357 57.386392 57.393970 57.383931 105.842687 495.269785 495.320910 1.481501708305D+03 PT4432.800S 2018-02-27T02:58:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S 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 0.326630 0.358811 -0.206177 -0.755738 0.593614 0.488042 -0.499294 -0.262069 0.275435 -0.402048 -0.396700 -0.545042 -0.338548 -0.235308 -0.237967 -0.247048 -0.268367 -0.148578 -0.543104 0.224536 0.275487 0.256207 0.226184 0.277180 0.279072 0.226080 0.229725 0.230518 0.284649 0.254097 0.279722 0.00000 -9.94775 -9.94737 -9.94520 -9.93731 -9.93025 -9.92602 -9.92399 -9.91214 -9.90497 -9.90157 -9.90006 -9.89982 -9.89919 -9.89455 -7.73369 -7.73008 -5.75552 -5.75183 -5.75069 -5.74698 -5.74551 -5.74205 -0.94684 -0.82189 -0.81766 -0.77197 -0.72041 -0.70443 -0.68601 -0.67473 -0.66987 -0.66687 -0.61687 -0.58821 -0.54343 -0.53508 -0.52345 -0.51994 -0.50684 -0.47977 -0.46370 -0.44601 -0.42761 -0.40681 -0.40232 -0.39752 -0.38799 -0.38375 -0.37454 -0.37036 -0.36775 -0.36119 -0.35183 -0.34969 -0.34203 -0.32718 -0.32338 -0.31930 -0.31588 -0.30651 -0.29657 -0.28970 -0.24041 -0.23785 -0.22698 -0.22334 -0.21882 -0.21306 -0.20856 -0.11386 -0.06691 -0.03463 -0.03077 -0.02428 -0.00907 -0.00266 0.01155 0.03100 0.04555 0.06489 0.09506 0.09981 0.10572 0.11335 0.11644 0.12550 0.13482 0.13761 0.14221 0.14422 0.15793 0.16053 0.16521 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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 C 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 H 1S|2S|21 H 1S|2S|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 0.74107 1.22730 0.97847 1.00659 1.09388 0.86310 1.79932 1.79524 1.80045 0.20999 0.21096 0.21032 0.71999 0.66244 0.72762 0.55242 0.49114 0.65389 0.74109 1.22727 0.97871 1.00646 1.10236 0.85745 1.79593 1.79994 1.79868 0.21080 0.21035 0.20986 0.67222 0.72120 0.71518 0.48710 0.63076 0.51148 1.13254 0.85914 0.97322 0.88463 1.17460 1.16406 1.02235 0.40949 0.38899 0.24286 1.17419 0.81413 0.71662 0.76946 0.89711 0.89779 0.90795 0.18873 0.16063 0.19713 1.17445 0.81391 0.76117 0.35678 0.88025 0.85547 0.82648 -0.25376 -0.02610 -0.02067 1.17444 0.81399 0.75740 0.38930 0.83225 0.89937 0.83577 0.02302 -0.18423 -0.02510 1.17439 0.81373 0.72942 0.80803 0.89041 0.86432 0.82644 0.07810 0.10256 0.18994 1.17438 0.81410 0.75508 0.50130 0.91323 0.87239 0.83596 0.15910 0.12528 0.12424 1.17454 0.81372 0.78335 0.34261 0.83669 0.82601 0.83239 0.03606 0.02113 0.05177 1.17439 0.81404 0.75103 0.55518 0.84182 0.93062 0.83993 0.14901 0.18090 0.15118 1.17440 0.81404 0.75443 0.55979 0.85213 0.90732 0.84966 0.20263 0.04681 0.24262 1.17444 0.81413 0.75787 0.65728 0.83357 0.88468 0.87476 0.06693 0.21446 0.24392 1.17442 0.81385 0.73917 0.71717 0.85845 0.83331 0.88919 0.08683 0.19489 -0.01407 1.17442 0.81415 0.75549 0.51845 0.84724 0.91206 0.84395 0.19589 -0.03798 0.20335 1.17442 0.81414 0.75554 0.52278 0.83397 0.93554 0.83290 0.10544 0.14190 0.11337 1.17442 0.81418 0.75473 0.53487 0.84086 0.92483 0.83685 0.14801 0.07814 0.13839 1.17440 0.81402 0.75565 0.55115 0.86469 0.82675 0.91457 0.12038 0.16746 0.06159 1.17441 0.81420 0.75803 0.46185 0.85856 0.82674 0.92697 0.10426 0.13644 0.07740 1.17446 0.81415 0.76010 0.64814 0.88238 0.85705 0.84902 0.22696 0.25949 0.04694 0.51209 0.26974 0.50603 0.22071 0.51163 0.23446 0.51705 0.26183 0.51309 0.22097 0.50671 0.22233 0.51644 0.26188 0.51616 0.25817 0.51619 0.25774 0.50921 0.21834 0.51059 0.23891 0.50692 0.22361 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 S S 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 0.255822 0.323159 -0.251870 -0.723740 0.632021 0.483799 -0.477341 -0.275082 0.281741 -0.388096 -0.403828 -0.522036 -0.293208 -0.227013 -0.230001 -0.245288 -0.250664 -0.138861 -0.518695 0.218163 0.273262 0.253913 0.221123 0.265944 0.270952 0.221674 0.225663 0.226072 0.272445 0.250501 0.269471 0.00000 1.45601085e-01 4.50368577e-01 -1.30877410e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3701 1.1447 -3.3266 3.5374 -112.6521 -111.3099 -124.5783 -9.9078 -3.5296 -1.6517 3.5280 4.8702 -8.3982 -9.9078 -3.5296 -1.6517 -34.8664 21.8750 4.8287 -40.2965 -35.8800 -33.0646 -21.8981 10.0934 -9.2705 0.3350 -5109.4420 -2329.8248 -904.8342 -174.1346 188.4398 76.1119 77.9098 74.1810 189.4981 -1151.2413 -1003.3956 -541.7401 133.8827 46.8654 19.9928 0 -1487.1347573 5.459E-9 5.58E-5 2.6229895,3.6208581,-6.2438476,-7.3661753,-2.6241872,-1.2280238 C01 [X(C16H12O1S2)] 0.1456011 0.4503686 -1.3087741 @ 0.000026192 0.000110580 -0.000069480 -0.000028755 0.000106721 -0.000063331 -0.000024673 -0.000036176 0.000057997 -0.000034006 -0.000020279 -0.000011411 0.000138321 0.000032751 -0.000043675 -0.000007479 0.000007674 -0.000059569 -0.000212234 -0.000172041 0.000215115 -0.000014031 0.000030671 -0.000079342 0.000114101 0.000067884 -0.000192827 -0.000002373 0.000020396 0.000021955 0.000003229 -0.000003252 -0.000031016 -0.000007664 -0.000028159 0.000048672 -0.000001226 -0.000065757 0.000104534 0.000020232 -0.000031684 -0.000001598 0.000020208 -0.000003430 0.000005697 -0.000017087 0.000017684 -0.000001473 -0.000029144 0.000001906 -0.000003093 0.000032711 0.000024948 0.000051590 0.000000846 -0.000039479 -0.000069827 0.000011099 -0.000000043 0.000033387 -0.000002048 0.000009883 0.000022268 0.000007184 -0.000018037 0.000000555 0.000009387 -0.000023549 0.000007399 -0.000010349 0.000003348 0.000008866 0.000004845 -0.000012040 0.000000277 0.000008151 -0.000009117 0.000004210 -0.000002421 0.000003718 -0.000003568 0.000006707 0.000004079 0.000001934 0.000014618 0.000004383 0.000008016 -0.000008025 0.000005857 0.000009288 -0.000016317 0.000010561 0.000028450 272.3005999999998 AuxInfo=1/0/N:16,14,15,18,10,11,17,8,19,12,4,6,5,13,9,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31SSO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s5;s3s7;s6;s6;s1s8;s2s9;s10;s11;s14s15;s13;s17;s2s18;s4;s4;s8;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000264379 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H12OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.3005999999998 0 1 AuxInfo=1/0/N:16,14,15,18,10,11,17,8,19,12,4,6,5,13,9,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31SSO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s5;s3s7;s6;s6;s1s8;s2s9;s10;s11;s14s15;s13;s17;s2s18;s4;s4;s8;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27137.inp" -scrdir="/scratch/" chk=000264379-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 000264379 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 32 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 31.9720718 31.9720718 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 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 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| 0.000303 0.000068 0.101741 0.031059 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.158708e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.7672493567 230 528 230 74 74 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 31 31 31 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 0 272.3005999999998 AuxInfo=1/0/N:16,14,15,18,10,11,17,8,19,12,4,6,5,13,9,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31SSO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s5;s3s7;s6;s6;s1s8;s2s9;s10;s11;s14s15;s13;s17;s2s18;s4;s4;s8;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.956524 0.000000 4.030659 2.992172 0.000000 4.164525 5.843326 3.006659 0.000000 2.671960 5.398685 3.002169 1.524388 0.000000 4.911819 6.089598 3.526879 1.533192 2.548135 0.000000 1.827503 4.185813 2.394600 2.606619 1.405909 3.360042 0.000000 2.633494 6.551860 4.385320 2.592696 1.441422 3.518699 2.367803 0.000000 2.892904 2.811158 1.281212 3.195435 2.587883 3.706675 1.480511 3.800386 0.000000 5.395505 7.208249 4.838204 2.565774 3.246314 1.419162 4.179309 3.723115 4.793871 0.000000 5.638108 5.588572 3.304491 2.564226 3.552921 1.418289 3.949711 4.741518 3.751495 2.441830 0.000000 1.780818 6.497909 4.888476 3.807397 2.379174 4.654227 2.556495 1.386158 4.006518 4.826371 5.747622 0.000000 3.262465 1.815994 2.383673 4.611421 3.880010 4.897605 2.568604 4.908786 1.477381 5.859592 4.738958 4.782796 0.000000 6.449454 7.806287 5.725553 3.868053 4.538556 2.462048 5.276447 5.028492 5.698797 1.412414 2.824980 6.009392 6.565040 0.000000 6.652505 6.338137 4.502434 3.866240 4.761800 2.459256 5.094922 5.822662 4.852371 2.819282 1.414097 6.771127 5.584826 2.443718 0.000000 7.016623 7.420895 5.590475 4.381263 5.169636 2.848072 5.669255 5.947912 5.727188 2.449416 2.452936 6.889559 6.446802 1.414920 1.413645 0.000000 3.243654 2.654218 3.709298 5.484866 4.538161 5.621026 3.208659 5.293004 2.630696 6.328219 5.552422 4.878943 1.398209 6.906650 6.200620 6.850720 0.000000 4.555489 2.648064 4.706824 6.819221 5.948358 6.878870 4.604419 6.722449 3.823823 7.604987 6.620719 6.248148 2.374767 8.053894 7.128611 7.834299 1.435616 0.000000 5.360498 1.783384 4.527277 7.091864 6.419149 7.195298 5.086331 7.381424 3.971440 8.110485 6.739280 7.059383 2.544226 8.568816 7.281078 8.188929 2.356571 1.390290 0.000000 4.766401 6.884115 3.999232 1.106357 2.140234 2.166751 3.446721 2.662630 4.210468 2.782245 3.340525 4.019353 5.645415 4.140155 4.534356 4.859143 6.489176 7.851934 8.151098 0.000000 4.532503 5.353828 2.370889 1.100907 2.153238 2.163183 2.823023 3.390004 2.960436 3.449778 2.639418 4.473134 4.409369 4.616714 4.046242 4.858029 5.500759 6.736187 6.794667 1.788726 0.000000 3.687770 7.558958 5.196843 2.858644 2.228679 3.717749 3.394591 1.093284 4.768713 3.664789 5.077632 2.182553 5.948678 4.983492 6.098401 6.065586 6.355287 7.788661 8.441874 2.501937 3.754307 0.000000 5.249816 7.804428 5.383313 2.767150 3.185705 2.181255 4.301466 3.223507 5.206635 1.097640 3.437963 4.341636 6.317319 2.175101 3.916910 3.441196 6.709074 8.057025 8.666440 2.660713 3.807956 2.916729 0.000000 5.671792 4.890731 2.587053 2.756662 3.711249 2.174116 3.882608 5.062101 3.341195 3.433222 1.095535 6.003430 4.319196 3.920474 2.182484 3.446407 5.335143 6.311827 6.223405 3.623100 2.384438 5.513013 4.341352 0.000000 2.499910 7.415384 5.957113 4.797103 3.432332 5.614619 3.618578 2.236297 5.041117 5.619088 6.763836 1.088801 5.700004 6.754948 7.733162 7.734894 5.636645 6.938794 7.840697 4.869204 5.499232 2.664335 4.992063 7.069713 0.000000 7.049009 8.762991 6.749832 4.742182 5.288533 3.452408 6.072776 5.535300 6.626937 2.177443 3.921210 6.448068 7.444791 1.096244 3.438650 2.180662 7.653416 8.795871 9.414606 4.870426 5.581539 5.359410 2.501310 5.016704 7.060304 0.000000 7.375431 6.310873 4.826469 4.739082 5.625887 3.448481 5.789037 6.779098 5.292728 3.915315 2.176023 7.673068 5.849545 3.438667 1.096046 2.179345 6.487319 7.235031 7.231678 5.459165 4.728512 7.119843 5.012948 2.509342 8.662380 4.347000 0.000000 7.952171 8.144406 6.543858 5.477212 6.232187 3.944023 6.670745 6.968386 6.668597 3.443337 3.446714 7.857094 7.257076 2.182444 2.182151 1.095953 7.561854 8.434334 8.791478 5.933743 5.933115 7.068116 4.346450 4.353222 8.663797 2.514449 2.514387 0.000000 2.724841 3.710515 4.203509 5.374990 4.273449 5.470270 3.062491 4.785711 2.992657 5.961227 5.616458 4.238485 2.192729 6.537866 6.222359 6.660917 1.091834 2.228790 3.383250 6.305855 5.604702 5.820563 6.215499 5.601146 4.899137 7.170233 6.649991 7.367167 0.000000 5.114016 3.701540 5.754427 7.689036 6.741402 7.679283 5.422744 7.378642 4.807348 8.272123 7.459138 6.774661 3.403116 8.635494 7.856945 8.440368 2.234404 1.092372 2.189928 8.702067 7.696293 8.433524 8.682067 7.241373 7.348287 9.288131 7.961919 8.962062 2.638318 0.000000 6.410150 2.501294 5.432628 8.107576 7.485753 8.181030 6.158603 8.463724 4.997012 9.114149 7.627626 8.127659 3.606019 9.511252 8.094573 9.038870 3.411002 2.235903 1.089146 9.171704 7.751489 9.524360 9.708805 7.058851 8.888269 10.360684 7.933673 9.577947 4.394322 2.667576 0.000000 C16H12OS2 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 0 272.3005999999998 AuxInfo=1/0/N:16,14,15,18,10,11,17,8,19,12,4,6,5,13,9,7,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31SSO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s5;s3s7;s6;s6;s1s8;s2s9;s10;s11;s14s15;s13;s17;s2s18;s4;s4;s8;s10;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4224819 0.2275564 0.1742488 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= 10731 NPrTT= 53734 LenC2= 9434 LenP2D= 29789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.02D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1486.66673975442 -1486.43527994414 0.231459810278 -1486.78167079182 -0.346390847672 -1484.28439923684 2.497271554971 -1486.90585792999 -2.621458693142 -1487.08595203265 -0.180094102666 -1487.12419531351 -0.038243280857 -1487.13233103480 -0.008135721290 -1487.13435268507 -0.002021650265 -1487.13456441296 -0.000211727896 -1487.13457594914 -0.000011536174 -1487.13471185642 -0.000135907286 -1487.13471056256 0.000001293865 -1487.13471233333 -0.000001770771 -1487.13471241711 -0.000000083782 -1487.13471255013 -0.000000133023 -1487.13471255863 -0.000000008500 -1487.13471255918 -0.000000000544 -1487.13471255925 -0.000000000075 -1487.13471255921 0.000000000041 -1487.13471256 20 1.481501970536e+03 -6.568252465450e+03 2.064848532998e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035353. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.20D-14 1.04D-09 XBig12= 5.66D+02 1.06D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.20D-14 1.04D-09 XBig12= 1.57D+02 2.18D+00. 93 vectors produced by pass 2 Test12= 1.20D-14 1.04D-09 XBig12= 8.63D-01 8.69D-02. 93 vectors produced by pass 3 Test12= 1.20D-14 1.04D-09 XBig12= 8.67D-04 2.60D-03. 83 vectors produced by pass 4 Test12= 1.20D-14 1.04D-09 XBig12= 2.33D-07 4.22D-05. 15 vectors produced by pass 5 Test12= 1.20D-14 1.04D-09 XBig12= 1.93D-11 3.33D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.04D-09 XBig12= 3.30D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.126 36.676 220.520 -6.569 14.512 155.686 449.243 100.311 460.393 -33.629 84.894 376.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2329.300S 2018-02-27T03:08:03.000+01:00 -88.13219 -88.12895 -18.75251 -10.00347 -9.94896 -9.94774 -9.94736 -9.94520 -9.93732 -9.93024 -9.92601 -9.92400 -9.91214 -9.90497 -9.90157 -9.90006 -9.89982 -9.89918 -9.89455 -7.73368 -7.73007 -5.75551 -5.75182 -5.75068 -5.74698 -5.74550 -5.74204 -0.94684 -0.82189 -0.81766 -0.77197 -0.72041 -0.70442 -0.68601 -0.67473 -0.66987 -0.66687 -0.61687 -0.58820 -0.54343 -0.53508 -0.52345 -0.51993 -0.50684 -0.47977 -0.46370 -0.44601 -0.42761 -0.40681 -0.40232 -0.39751 -0.38799 -0.38375 -0.37454 -0.37036 -0.36775 -0.36119 -0.35183 -0.34968 -0.34202 -0.32718 -0.32338 -0.31930 -0.31587 -0.30651 -0.29657 -0.28970 -0.24040 -0.23785 -0.22698 -0.22334 -0.21882 -0.21306 -0.20856 -0.11385 -0.06691 -0.03463 -0.03077 -0.02427 -0.00906 -0.00265 0.01155 0.03102 0.04556 0.06490 0.09507 0.09982 0.10573 0.11336 0.11645 0.12550 0.13482 0.13762 0.14221 0.14422 0.15794 0.16054 0.16521 0.17098 0.19245 0.19477 0.21109 0.21714 0.22449 0.23377 0.23870 0.24296 0.25937 0.26334 0.26786 0.27085 0.28098 0.28150 0.28818 0.28979 0.29831 0.30283 0.31814 0.32854 0.33255 0.33787 0.34046 0.34304 0.35086 0.35485 0.36699 0.37204 0.37354 0.37503 0.38121 0.38587 0.39224 0.39910 0.40385 0.41687 0.41932 0.42342 0.43221 0.43338 0.44065 0.44479 0.45334 0.46715 0.47510 0.48551 0.48839 0.50153 0.50949 0.52872 0.53050 0.54517 0.55405 0.56172 0.58173 0.58755 0.59380 0.60064 0.61280 0.61788 0.62980 0.64521 0.65804 0.66882 0.67528 0.69224 0.69425 0.73198 0.76382 0.76984 0.78916 0.80093 0.82781 0.85442 0.86436 0.87983 0.89038 0.90934 0.91525 0.92119 0.92992 0.94595 0.97065 0.98853 1.00892 1.02050 1.03875 1.05724 1.06476 1.10631 1.11744 1.13219 1.13791 1.16932 1.19200 1.19458 1.22749 1.28676 1.32114 1.34172 1.37292 1.38123 1.49972 1.71927 5.07932 5.09264 5.11133 5.13781 5.22698 5.25340 7.41743 7.45671 22.27219 22.36605 22.42404 22.46841 22.51816 22.55363 22.56072 22.57446 22.63411 22.64884 22.66888 22.67710 22.68964 22.71315 22.74919 22.78825 41.56638 191.67668 191.72132 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 S S 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 0.255762 0.323060 -0.251931 -0.723746 0.631854 0.483706 -0.477089 -0.275089 0.281749 -0.387926 -0.403847 -0.522034 -0.293009 -0.227043 -0.229991 -0.245307 -0.250716 -0.138877 -0.518688 0.218177 0.273261 0.253907 0.221061 0.265948 0.270949 0.221695 0.225653 0.226093 0.272441 0.250509 0.269467 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 S S O C C C C C C C C C C C C C C C C 0.255762 0.323060 -0.251931 -0.232308 0.631854 0.483706 -0.477089 -0.021181 0.281749 -0.166864 -0.137899 -0.251085 -0.293009 -0.005348 -0.004338 -0.019214 0.021725 0.111632 -0.249222 0.00000 -1.75224338e-01 7.48700195e-01 1.15991527e+00 2.40126069e+02 3.66757078e+01 2.20519885e+02 -6.56890743e+00 1.45115822e+01 1.55685729e+02 -9.7424 -7.4890 -0.0025 -0.0022 0.0008 1.7219 12.3554 26.3344 38.6950 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9562 26.3274 38.6763 54.9490 61.6822 105.2656 135.3255 167.3215 178.9732 213.3297 218.3870 276.6031 316.4204 365.7245 380.2852 403.7573 431.8891 447.9369 457.5991 506.3945 543.5012 553.3503 565.4163 616.3435 644.7275 648.8491 677.5027 690.2699 706.8471 720.0429 722.0272 750.9771 754.6252 779.2984 800.6880 821.1035 841.2760 849.0695 854.6206 895.0337 907.7582 922.0328 923.6906 960.6670 977.6116 990.0636 996.2079 1027.0680 1039.3363 1071.3465 1080.5090 1091.2549 1122.9052 1160.8890 1171.4285 1189.5004 1201.3160 1224.6047 1231.9505 1285.9675 1299.5014 1334.7006 1339.9867 1367.7289 1381.8269 1439.0525 1450.9540 1453.8804 1460.5896 1482.2649 1494.1996 1524.6091 1536.8099 1593.0730 1611.6596 3002.6366 3090.3974 3111.2941 3124.1896 3136.5642 3149.7896 3162.8230 3169.9707 3176.2569 3193.6889 3232.9060 3233.2899 5.3960 5.1205 5.9538 6.3408 6.4363 5.6531 7.2554 5.2906 6.2329 10.0403 5.3488 6.8515 3.9170 9.1556 2.4647 2.8310 6.0901 5.5962 3.8759 7.8827 5.8413 4.6047 3.3702 6.3208 6.0544 8.0276 3.4901 7.2043 1.6651 1.9518 1.2380 3.2940 2.2263 4.8835 4.9588 3.1018 5.1141 1.3526 1.2519 1.5103 1.9659 1.4786 1.4541 2.8881 1.3964 4.7016 1.4056 2.2612 2.3459 1.6148 1.5609 1.1216 1.5512 1.3679 1.0606 1.1927 2.4808 1.5562 1.4651 4.2566 1.3713 1.2823 2.4271 3.7170 7.2882 2.2749 5.1258 6.4181 1.3177 2.4092 4.1874 5.8313 6.4103 6.0154 6.0425 1.0654 1.0963 1.0866 1.0867 1.0925 1.0955 1.1011 1.0924 1.0897 1.0976 1.1002 1.0993 0.0005 0.0021 0.0052 0.0113 0.0144 0.0369 0.0783 0.0873 0.1176 0.2692 0.1503 0.3089 0.2311 0.7215 0.2100 0.2719 0.6693 0.6616 0.4782 1.1910 1.0166 0.8307 0.6348 1.4147 1.4828 1.9912 0.9439 2.0224 0.4902 0.5962 0.3802 1.0945 0.7470 1.7474 1.8731 1.2321 2.1325 0.5745 0.5387 0.7128 0.9544 0.7406 0.7310 1.5704 0.7863 2.7153 0.8219 1.4054 1.4931 1.0920 1.0737 0.7869 1.1524 1.0861 0.8575 0.9943 2.1094 1.3750 1.3101 4.1474 1.3644 1.3459 2.5677 4.0968 8.1993 2.7757 6.3579 7.9931 1.6563 3.1187 5.5082 7.9861 8.9201 8.9947 9.2472 5.6594 6.1688 6.1972 6.2491 6.3326 6.4036 6.4896 6.4677 6.4772 6.5959 6.7748 6.7708 0.0864 2.3014 0.3045 0.1262 3.0934 1.2849 0.5029 0.3028 0.5649 4.3920 1.8709 1.0494 0.3613 8.6648 1.6896 0.0280 0.8429 0.6007 2.3140 0.1515 7.3142 24.5778 3.5551 0.0896 3.3110 11.2213 28.4135 2.0745 75.3568 34.8855 67.0935 39.3275 47.9582 65.7956 19.4357 8.7515 8.5288 2.4019 1.0606 6.7276 2.3266 1.0199 1.8908 12.8968 1.3889 0.1421 1.9691 9.2129 13.6672 17.1012 8.8467 0.8820 7.1790 4.9243 0.2471 3.9985 2.1288 6.6980 11.0624 216.8432 11.4962 1.1656 19.3884 6.0494 2.4424 3.9111 180.0168 61.5023 58.5658 39.9447 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