Gaussian 09 GINC-KIMIK2068 CBGUSER 000290352 EM64L-G09RevD.01 12-Apr-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 268.24899999999985 0 1 AuxInfo=1/0/N:20,15,18,19,12,13,16,17,10,11,5,7,14,9,6,8,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.2/rA:36SONN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s1s6;s1s3s4;s3;s9;s9;s10;s11;s4;s12s13;s14;s14;s16;s17;s18s19;s5;s5;s6;s7;s7;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3778.inp" -scrdir="/scratch/" chk=000290352.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 000290352 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 16 14 14 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 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 7 8 6 26 5 8 9 8 14 6 21 22 7 23 24 25 10 11 12 27 13 28 15 29 15 30 16 17 31 18 32 19 33 20 34 20 35 36 1.8064 1.8059 1.4301 0.9835 1.4904 1.4153 1.4551 1.2836 1.4232 1.5474 1.1133 1.1172 1.5277 1.1181 1.1097 1.1087 1.4065 1.4039 1.3955 1.0892 1.3978 1.087 1.3997 1.0898 1.3976 1.0896 1.4086 1.4079 1.0881 1.3951 1.0884 1.396 1.0871 1.3995 1.0894 1.3986 1.0893 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 7 6 5 5 8 8 3 3 3 6 6 21 2 2 2 5 5 7 1 1 1 6 6 24 1 1 3 3 3 10 9 9 12 9 9 13 10 10 15 11 11 15 4 4 16 12 12 13 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 26 8 9 9 14 6 21 22 21 22 22 5 7 23 7 23 23 6 24 25 24 25 25 3 4 4 10 11 11 12 27 27 13 28 28 15 29 29 15 30 30 16 17 17 13 31 31 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 102.957 110.978 115.4914 116.918 118.7011 126.5115 110.8465 112.2246 109.2493 110.1549 107.6224 106.5427 109.5648 109.1265 101.8715 114.3093 109.6666 111.5685 111.148 110.2939 107.3597 110.5896 111.5637 105.7058 112.3022 123.6043 124.0903 117.2995 121.938 120.7227 119.2173 120.1905 120.5824 119.1832 121.0337 119.774 120.4569 119.632 119.9109 120.4878 119.5558 119.9546 117.7297 121.4271 120.6043 119.9193 119.9906 120.0881 119.2136 119.9715 120.8126 119.1977 120.3644 120.4372 120.516 119.6236 119.8604 120.5238 119.5891 119.8871 119.9441 120.0048 120.051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 8 8 7 7 26 26 26 8 8 8 9 9 9 5 5 9 9 5 5 8 8 14 14 8 8 3 3 3 21 21 21 22 22 22 2 2 2 5 5 5 23 23 23 3 3 11 11 3 3 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 30 4 4 17 17 4 4 16 16 14 14 32 32 14 14 33 33 16 16 34 34 17 17 35 35 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 8 8 6 6 6 5 5 5 5 5 5 8 8 8 8 9 9 9 9 8 8 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 24 25 3 4 5 7 23 6 21 22 6 21 22 1 4 1 4 10 11 10 11 1 3 16 17 2 7 23 2 7 23 2 7 23 1 24 25 1 24 25 1 24 25 12 27 12 27 13 28 13 28 15 29 15 29 15 30 15 30 13 31 13 31 12 31 12 31 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 53.8258 -69.2035 176.089 -26.2428 153.1363 -56.4148 69.4349 -172.4984 75.1236 -48.5095 -166.445 -137.8671 98.4998 -19.4356 -33.328 147.2965 -179.7195 0.905 143.2654 -34.4524 -70.8139 111.4683 -9.3346 169.9717 119.963 -65.6221 82.9035 -39.923 -166.0662 -152.2837 84.8898 -41.2534 -36.5095 -159.336 74.5208 -145.4131 -22.5538 94.7941 -22.3492 100.5101 -142.142 102.7961 -134.3446 -16.9967 -176.824 4.3096 0.923 -177.9433 176.3564 -4.7442 -1.2843 177.6151 0.0886 -179.7592 178.9504 -0.8974 0.6397 -179.8499 -178.2738 1.2366 -0.7245 179.7828 179.1229 -0.3698 0.3552 179.8474 -179.1533 0.3389 174.6384 -4.8195 0.1753 -179.2825 -174.2783 5.4141 -0.0225 179.6698 -0.1135 179.9541 179.3396 -0.5928 -0.194 179.8979 -179.8862 0.2057 -0.1002 179.9989 179.832 -0.0689 0.2566 -179.8426 -179.8356 0.0652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 216 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= 12246 NPrTT= 61892 LenC2= 10836 LenP2D= 34310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.38D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00400 0.00931 0.01021 0.01095 0.01331 0.01386 0.01742 0.01963 0.02025 0.02043 0.02061 0.02081 0.02084 0.02090 0.02103 0.02105 0.02106 0.02113 0.02115 0.02122 0.02126 0.02128 0.02131 0.02165 0.03075 0.03597 0.03854 0.04641 0.04736 0.04816 0.05694 0.06106 0.07122 0.09224 0.10148 0.11097 0.11615 0.15097 0.15795 0.15957 0.15978 0.15999 0.16000 0.16000 0.16001 0.16005 0.16015 0.16041 0.16362 0.17918 0.19027 0.21410 0.21952 0.21988 0.22004 0.22053 0.23259 0.23457 0.23723 0.24151 0.24916 0.25055 0.25449 0.26889 0.27313 0.30734 0.31868 0.31897 0.32155 0.32294 0.32588 0.32761 0.32814 0.34841 0.34870 0.34887 0.34919 0.34993 0.35024 0.35072 0.35151 0.35268 0.35517 0.39164 0.40665 0.41167 0.41342 0.41625 0.41769 0.43642 0.44335 0.45160 0.45243 0.45577 0.45830 0.45886 0.46286 0.46966 0.50000 0.51218 0.73643 RFO step: Lambda=-2.68509177D-07. 1 2 3 0.00163961 0.00000226 0.00000000 0.00000202 0.00000120 0.00000120 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.58329 3.59637 2.78126 1.87665 2.80942 2.65960 2.73266 2.44141 2.66628 2.92724 2.08833 2.07936 2.91988 2.08462 2.08489 2.07984 2.68174 2.67923 2.66304 2.06734 2.67007 2.06976 2.67504 2.07040 2.66868 2.07041 2.68905 2.69343 2.06947 2.66418 2.06869 2.66594 2.06876 2.67505 2.07108 2.67398 2.07161 2.07010 1.67010 1.89831 2.05982 2.09863 2.10490 2.25940 1.96540 1.91468 1.89824 1.90627 1.87967 1.89823 1.96020 1.92241 1.80775 1.94391 1.88954 1.93546 1.95841 1.86668 1.85685 1.92119 1.95759 1.89938 1.96296 2.17966 2.13990 2.09363 2.10609 2.08321 2.09644 2.08912 2.09755 2.09721 2.10091 2.08468 2.10461 2.08348 2.09509 2.10269 2.08357 2.09682 2.05251 2.15163 2.07654 2.08202 2.10016 2.10098 2.10202 2.06608 2.11508 2.09648 2.08790 2.09880 2.10231 2.08598 2.09486 2.10646 2.08350 2.09323 2.08226 2.10103 2.09986 1.06507 -1.04332 -3.07118 -0.58191 2.59817 -1.01431 1.16328 -3.04915 1.29037 -0.83661 -2.91083 -2.06261 2.09360 0.01938 -0.45337 2.65074 2.90039 -0.27867 2.48225 -0.63472 -0.87623 2.28998 -0.23776 2.94605 2.44014 -0.77833 1.49481 -0.67088 -2.80321 -2.65665 1.46084 -0.67148 -0.59795 -2.76364 1.38721 -2.68066 -0.60403 1.51345 -0.49376 1.58288 -2.58283 1.61182 -2.59473 -0.47726 -3.10730 0.04797 0.00999 -3.11792 3.09662 -0.07481 -0.02050 3.09126 0.00648 -3.14040 3.13432 -0.01255 0.01467 3.14093 -3.09736 0.02890 -0.01241 3.13668 3.13450 0.00041 0.00183 3.13592 -3.12431 0.00977 3.09494 -0.04420 0.02681 -3.11233 -3.07861 0.06055 -0.01490 3.12426 -0.01926 3.13175 3.11982 -0.01236 -0.00466 3.13657 3.13939 -0.00256 -0.00054 -3.13317 3.13159 -0.00104 0.01249 -3.13806 -3.12874 0.00390 0.00017 0.00004 0.00008 -0.00005 0.00002 -0.00007 0.00005 -0.00001 0.00005 -0.00002 0.00001 0.00000 -0.00013 0.00002 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00007 0.00005 0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00006 -0.00001 -0.00001 -0.00005 -0.00002 0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00002 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 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0.00009 -0.00013 0.00008 0.00004 0.00004 -0.00009 0.00005 -0.00006 0.00015 -0.00009 -0.00005 0.00007 -0.00001 0.00004 -0.00009 0.00005 0.00012 -0.00004 -0.00008 -0.00001 0.00000 0.00000 0.00002 0.00005 -0.00008 0.00006 -0.00007 0.00001 0.00005 -0.00008 0.00003 0.00001 -0.00003 0.00002 -0.00006 0.00003 0.00002 0.00156 0.00182 0.00139 -0.00035 -0.00091 -0.00448 -0.00403 -0.00431 -0.00090 -0.00126 -0.00146 -0.00262 -0.00298 -0.00319 -0.00003 0.00051 0.00173 0.00227 -0.00073 -0.00044 -0.00244 -0.00215 -0.00014 -0.00075 -0.00046 -0.00046 0.00250 0.00233 0.00215 0.00280 0.00263 0.00245 0.00300 0.00283 0.00266 -0.00254 -0.00352 -0.00228 -0.00246 -0.00344 -0.00220 -0.00218 -0.00315 -0.00191 0.00008 -0.00011 -0.00021 -0.00040 0.00006 0.00015 0.00036 0.00044 -0.00009 0.00002 0.00010 0.00021 -0.00020 -0.00001 -0.00029 -0.00009 0.00025 0.00017 0.00013 0.00005 -0.00010 -0.00003 -0.00030 -0.00022 -0.00003 -0.00004 -0.00004 -0.00005 -0.00001 -0.00009 0.00000 -0.00008 0.00001 0.00012 0.00002 0.00013 0.00006 -0.00001 0.00014 0.00007 0.00004 -0.00001 -0.00006 -0.00012 -0.00008 -0.00002 -0.00001 0.00004 3.58430 3.59672 2.78167 1.87664 2.80959 2.65952 2.73275 2.44140 2.66626 2.92723 2.08837 2.07936 2.91936 2.08463 2.08485 2.07977 2.68172 2.67909 2.66296 2.06736 2.67016 2.06976 2.67510 2.07039 2.66859 2.07042 2.68899 2.69350 2.06946 2.66420 2.06869 2.66585 2.06875 2.67499 2.07108 2.67400 2.07160 2.07008 1.66958 1.89823 2.06009 2.09821 2.10472 2.25941 1.96547 1.91477 1.89798 1.90647 1.87932 1.89848 1.96003 1.92237 1.80752 1.94438 1.88958 1.93535 1.95761 1.86604 1.85698 1.92171 1.95778 1.89997 1.96292 2.17963 2.13999 2.09350 2.10617 2.08325 2.09648 2.08903 2.09760 2.09715 2.10106 2.08460 2.10456 2.08354 2.09507 2.10273 2.08348 2.09687 2.05264 2.15158 2.07646 2.08201 2.10016 2.10099 2.10204 2.06614 2.11500 2.09654 2.08783 2.09881 2.10235 2.08590 2.09489 2.10647 2.08348 2.09324 2.08221 2.10106 2.09988 1.06663 -1.04150 -3.06979 -0.58226 2.59726 -1.01879 1.15924 -3.05346 1.28947 -0.83787 -2.91229 -2.06524 2.09062 0.01619 -0.45341 2.65125 2.90212 -0.27640 2.48152 -0.63516 -0.87867 2.28783 -0.23789 2.94531 2.43968 -0.77879 1.49731 -0.66855 -2.80106 -2.65385 1.46347 -0.66903 -0.59495 -2.76081 1.38987 -2.68320 -0.60754 1.51117 -0.49622 1.57944 -2.58503 1.60964 -2.59789 -0.47917 -3.10723 0.04786 0.00979 -3.11832 3.09669 -0.07466 -0.02014 3.09170 0.00638 -3.14037 3.13442 -0.01234 0.01447 3.14092 -3.09765 0.02880 -0.01216 3.13686 3.13463 0.00046 0.00173 3.13589 -3.12461 0.00955 3.09491 -0.04424 0.02677 -3.11238 -3.07862 0.06045 -0.01490 3.12418 -0.01924 3.13187 3.11984 -0.01223 -0.00460 3.13657 3.13952 -0.00249 -0.00050 -3.13318 3.13153 -0.00116 0.01241 -3.13808 -3.12875 0.00394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000024 0.009562 0.001640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.060110e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 7 8 6 26 5 8 9 8 14 6 21 22 7 23 24 25 10 11 12 27 13 28 15 29 15 30 16 17 31 18 32 19 33 20 34 20 35 36 1.8962 1.9031 1.4718 0.9931 1.4867 1.4074 1.4461 1.2919 1.4109 1.549 1.1051 1.1003 1.5451 1.1031 1.1033 1.1006 1.4191 1.4178 1.4092 1.094 1.4129 1.0953 1.4156 1.0956 1.4122 1.0956 1.423 1.4253 1.0951 1.4098 1.0947 1.4108 1.0947 1.4156 1.096 1.415 1.0962 1.0955 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 7 6 5 5 8 8 3 3 3 6 6 21 2 2 2 5 5 7 1 1 1 6 6 24 1 1 3 3 3 10 9 9 12 9 9 13 10 10 15 11 11 15 4 4 16 12 12 13 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 26 8 9 9 14 6 21 22 21 22 22 5 7 23 7 23 23 6 24 25 24 25 25 3 4 4 10 11 11 12 27 27 13 28 28 15 29 29 15 30 30 16 17 17 13 31 31 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 95.6899 108.7651 118.019 120.2425 120.6017 129.4541 112.6094 109.7033 108.7609 109.2213 107.6969 108.7608 112.3113 110.1458 103.5763 111.3779 108.2627 110.8939 112.2089 106.9529 106.3896 110.0762 112.1618 108.8265 112.4692 124.8855 122.6071 119.9562 120.6699 119.3591 120.1171 119.6977 120.1806 120.1612 120.3734 119.4436 120.5853 119.3744 120.0396 120.4754 119.3798 120.1389 117.6004 123.2791 118.9771 119.2908 120.3303 120.3775 120.4369 118.3778 121.1851 120.1194 119.6279 120.2525 120.4532 119.5181 120.0265 120.6912 119.3758 119.933 119.3049 120.3801 120.3129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 8 8 8 7 7 26 26 26 8 8 8 9 9 9 5 5 9 9 5 5 8 8 14 14 8 8 3 3 3 21 21 21 22 22 22 2 2 2 5 5 5 23 23 23 3 3 11 11 3 3 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 30 4 4 17 17 4 4 16 16 14 14 32 32 14 14 33 33 16 16 34 34 17 17 35 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 8 8 6 6 6 5 5 5 5 5 5 8 8 8 8 9 9 9 9 8 8 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 24 25 3 4 5 7 23 6 21 22 6 21 22 1 4 1 4 10 11 10 11 1 3 16 17 2 7 23 2 7 23 2 7 23 1 24 25 1 24 25 1 24 25 12 27 12 27 13 28 13 28 15 29 15 29 15 30 15 30 13 31 13 31 12 31 12 31 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 61.0241 -59.778 -175.9655 -33.3408 148.8641 -58.1158 66.6508 -174.7035 73.9325 -47.934 -166.7781 -118.1789 119.9546 1.1104 -25.9764 151.8765 166.1804 -15.9668 142.2226 -36.3669 -50.2042 131.2063 -13.6225 168.7964 139.8097 -44.5951 85.6462 -38.4388 -160.6122 -152.2147 83.7002 -38.4731 -34.2601 -158.3451 79.4815 -153.5905 -34.6081 86.7143 -28.2902 90.6922 -147.9854 92.3503 -148.6674 -27.345 -178.0354 2.7485 0.5726 -178.6435 177.4235 -4.2863 -1.1743 177.1159 0.3712 -179.9315 179.5835 -0.7192 0.8403 179.9619 -177.4658 1.6558 -0.7113 179.7187 179.5934 0.0234 0.105 179.6747 -179.01 0.5598 177.3271 -2.5327 1.5362 -178.3236 -176.3913 3.469 -0.8536 179.0067 -1.1034 179.436 178.7524 -0.7082 -0.2669 179.7125 179.8736 -0.147 -0.0309 -179.5174 179.427 -0.0595 0.7156 -179.7975 -179.2636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.24899999999985 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3.771080 4.251705 4.920041 5.745811 6.014135 4.412726 2.450860 1.409218 2.821411 0.000000 6.526823 5.512202 3.779600 4.951150 4.390576 5.578257 6.382575 4.839935 2.453473 2.823618 1.412941 2.440127 0.000000 3.325192 6.484699 3.716300 1.410934 4.907974 5.534915 4.771395 2.444694 4.225737 4.171975 5.341960 5.253501 6.228581 0.000000 6.928141 6.002201 4.287123 5.076407 5.186490 6.198086 6.764446 5.161930 2.841583 2.453521 2.452488 1.415569 1.412204 6.199896 0.000000 4.493580 7.739943 4.753878 2.424046 5.916318 6.731300 6.079792 3.586951 5.091966 5.063633 5.985105 5.937445 6.748096 1.422985 6.735264 0.000000 3.418920 6.671798 4.435541 2.495832 5.544918 5.805787 4.715915 3.131500 5.062102 4.813224 6.336194 5.930591 7.224214 1.425303 7.059026 2.453880 0.000000 5.444941 8.929166 6.077517 3.723758 7.219270 7.910176 7.088782 4.831867 6.442483 6.284887 7.374476 7.098779 8.086315 2.458678 7.969918 1.409826 2.828057 0.000000 4.608059 8.026738 5.833130 3.769167 6.922034 7.146050 5.969662 4.506601 6.416306 6.080078 7.658608 7.085626 8.481775 2.457585 8.237695 2.822772 1.410755 2.442728 0.000000 5.501809 9.064821 6.541006 4.256789 7.663492 8.099881 7.051202 5.213073 7.019273 6.730293 8.121759 7.616539 8.874860 2.848263 8.656204 2.452439 2.455661 1.415575 1.415009 0.000000 2.873275 3.400819 2.130558 3.771133 1.105098 2.178960 2.993417 2.691923 3.261380 4.542508 3.577380 5.710349 4.983201 4.930560 5.901698 5.780775 5.667342 7.059245 6.971340 7.587654 0.000000 4.046432 2.560881 2.115003 4.409928 1.100348 2.155579 3.458226 3.377589 2.577349 3.858128 2.569296 4.789129 3.830839 5.758438 4.786384 6.693385 6.477841 8.046126 7.870166 8.572312 1.792812 0.000000 3.367923 2.035995 3.431591 5.302028 2.165037 1.103135 2.195476 4.014946 4.561106 5.568984 5.051674 6.757535 6.338416 6.323295 7.096012 7.453107 6.600358 8.608593 7.890091 8.810702 2.361285 2.600909 0.000000 2.456173 2.556287 2.927312 3.950332 3.063205 2.185179 1.103278 2.911989 3.923537 4.168410 5.111671 5.468188 6.214265 4.658418 6.372954 6.049174 4.447757 7.018827 5.704776 6.882528 3.740393 3.845455 3.054517 0.000000 2.446351 2.978892 3.921850 4.949260 3.462426 2.209473 1.100606 3.798484 5.190688 5.740344 6.192209 7.076667 7.446539 5.536972 7.839129 6.832279 5.297149 7.725077 6.419192 7.554538 3.738382 4.314280 2.403109 1.792277 0.000000 4.224011 0.993082 2.972985 4.995926 2.678702 2.023043 2.702849 3.926916 3.355545 3.791187 4.056140 4.744664 4.953213 6.124061 5.257346 7.394225 6.302806 8.582363 7.666182 8.710873 3.724092 2.704469 2.871457 2.406580 3.401029 0.000000 4.358988 4.654493 2.700692 2.783667 4.048224 4.553411 4.332620 2.848987 2.179218 1.093988 3.439969 2.175495 3.917552 3.651690 3.444378 4.702403 4.018855 5.798860 5.255657 6.041491 4.827300 4.391900 5.640353 3.671550 5.345775 3.847219 0.000000 5.250322 4.523672 2.726855 4.366512 2.776620 4.192800 5.206547 3.887587 2.186343 3.445589 1.095270 3.916019 2.171974 5.749703 3.438965 6.330397 6.804747 7.739884 8.130226 8.549299 3.080999 2.169845 4.721602 5.406381 6.197159 4.326373 4.350896 0.000000 6.790184 6.312379 4.646719 4.816133 5.858548 6.547157 6.649169 5.111118 3.439630 2.168158 3.916986 1.095606 3.435324 5.606022 2.181044 6.261981 6.117158 7.280010 7.147095 7.685507 6.674539 5.793113 7.598966 5.966980 7.672150 5.399062 2.496651 5.011504 0.000000 7.389640 6.192600 4.657270 5.882533 5.053403 6.284691 7.235021 5.755501 3.441688 3.919166 2.171564 3.436486 1.095612 7.161905 2.179083 7.578056 8.225478 8.921076 9.471051 9.793386 5.538741 4.342259 6.926840 7.150972 8.272373 5.726477 5.013064 2.488996 4.346133 0.000000 8.012688 6.951424 5.382170 6.071012 6.251859 7.241799 7.825171 6.233625 3.936700 3.445459 3.445688 2.183756 2.181228 7.119270 1.095119 7.561233 7.966590 8.736235 9.080440 9.440988 6.961982 5.787100 8.127041 7.391528 8.891168 6.184898 4.348629 4.342781 2.517048 2.516123 0.000000 4.899208 7.883633 4.718880 2.613251 5.839344 6.867500 6.449805 3.760629 4.905115 5.025239 5.566746 5.779476 6.265860 2.168870 6.369153 1.094702 3.438023 2.187300 3.917184 3.451029 5.629487 6.497119 7.553527 6.499336 7.276134 7.553711 4.898775 5.833749 6.207203 6.989944 7.158854 0.000000 3.008091 5.931510 4.158049 2.750920 5.174866 5.181028 3.963001 2.977332 4.874965 4.595980 6.238949 5.792128 7.166449 2.184650 6.985642 3.446415 1.094740 3.922792 2.178272 3.447165 5.438260 6.119542 6.004862 3.559641 4.487223 5.557475 3.696587 6.733093 5.970806 8.204857 7.921587 4.340319 0.000000 6.395284 9.880994 6.919719 4.593313 8.040927 8.833091 8.086410 5.732954 7.204179 7.075959 8.007752 7.779147 8.643614 3.447810 8.545927 2.170558 3.924012 1.095969 3.438311 2.181208 7.807668 8.820989 9.498133 8.060411 8.730651 9.542451 6.682164 8.330747 7.953597 9.402342 9.246582 2.516737 5.018743 0.000000 5.094010 8.392138 6.536019 4.659764 7.563197 7.587916 6.277379 5.241773 7.163306 6.750232 8.469979 7.757653 9.294189 3.447234 8.986532 3.918964 2.170080 3.438021 1.096247 2.179923 7.667786 8.535376 8.315783 5.935693 6.586309 8.036462 5.828008 8.969236 7.735544 10.315891 9.818869 5.013277 2.500066 4.347410 0.000000 6.478510 10.095183 7.631945 5.352026 8.738851 9.130719 8.024692 6.296596 8.103965 7.768405 9.202275 8.604436 9.922870 3.943714 9.658913 3.445528 3.447571 2.184570 2.183341 1.095452 8.641753 9.659734 9.819141 7.845544 8.457901 9.744353 7.052045 9.633799 8.603868 10.835151 10.404454 4.359559 4.351216 2.518009 2.514928 0.000000 0.4090072 0.2248604 0.1617174 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= 231 231 232 232 232 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 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= 12246 NPrTT= 61892 LenC2= 10811 LenP2D= 34215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.57D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1200.55493255750 -1200.48649500289 0.068437554616 -1200.78553837504 -0.299043372158 -1200.75799070610 0.027547668946 -1200.89172065346 -0.133729947364 -1200.90509890691 -0.013378253448 -1200.90614772345 -0.001048816545 -1200.90640450396 -0.000256780510 -1200.90642862260 -0.000024118631 -1200.90649841883 -0.000069796231 -1200.90650296236 -0.000004543537 -1200.90650148352 0.000001478849 -1200.90650431716 -0.000002833646 -1200.90650436773 -0.000000050568 -1200.90650437023 -0.000000002505 -1200.90650437051 -0.000000000279 -1200.90650437055 -0.000000000040 -1200.90650437058 -0.000000000022 -1200.90650437 18 1.196553016600e+03 -6.034898103518e+03 2.027290595091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. -6.33801383e-01 -1.90901187e-01 3.61475844e-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 8 7 7 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 1 1 0.045184517 -0.006734109 -0.015102488 -0.022123493 -0.011069930 0.018584184 -0.006165463 0.003192826 -0.014702342 0.002570397 0.010879621 -0.002790493 -0.004177277 -0.006503014 -0.007469989 -0.010687240 -0.010099216 -0.011965858 -0.005360432 -0.012736530 0.015801835 -0.014534703 0.001529519 0.010440282 0.010696156 -0.008955117 0.009021046 0.003024503 -0.000621436 0.000792212 0.002319854 -0.004970297 -0.001420284 0.001424352 0.007326804 0.008561946 -0.006822760 0.002053517 -0.007863041 -0.020359616 -0.002436987 -0.004027325 -0.006723182 0.008083222 -0.000583336 -0.002199586 0.000930531 -0.003019558 -0.002458132 -0.001992693 0.003193487 0.005481699 0.002955972 -0.008611092 0.004906149 -0.001485883 0.008708200 0.010924479 0.003298591 0.000449246 0.002179123 0.002656784 0.003053142 0.009709563 0.000309561 0.004072682 0.005100426 0.009306254 -0.000750649 -0.001720373 0.001457724 -0.004407787 -0.000818325 0.004200489 -0.002692279 0.001253116 0.006886524 0.002393237 0.001829259 -0.001931941 0.002266989 0.000679016 -0.004137479 -0.003712443 -0.000189977 0.002520782 0.003110312 -0.002511500 0.000609994 -0.003291021 -0.003248902 0.003783083 -0.000102172 -0.003533750 0.000197760 -0.002300281 -0.003472876 -0.001696073 0.003558931 0.002117793 0.001661511 -0.003676033 0.002310325 -0.000340019 0.004023055 0.005396862 0.001869658 0.000457683 0.045184517 0.008032580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1200.92110002674 -1200.92115167659 -0.000051649855 -1200.92115023226 0.000001444334 -1200.92115235676 -0.000002124507 -1200.92115234944 0.000000007325 -1200.92115238471 -0.000000035276 -1200.92115238516 -0.000000000448 -1200.92115238530 -0.000000000141 -1200.92115238530 0.000000000005 -1200.92115239 9 1.195755709978e+03 -6.004386842960e+03 2.012460325806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.096251 -18.774776 -14.052830 -13.993999 -10.005345 -9.974775 -9.959447 -9.951394 -9.942343 -9.939237 -9.915978 -9.915267 -9.913811 -9.913305 -9.911212 -9.900115 -9.899161 -9.897954 -9.896337 -9.894949 -7.697073 -5.720013 -5.715701 -5.706485 -0.945451 -0.908986 -0.843108 -0.782772 -0.761165 -0.743368 -0.698857 -0.684970 -0.683342 -0.667262 -0.657032 -0.620969 -0.589362 -0.558177 -0.556019 -0.543615 -0.537126 -0.505836 -0.486655 -0.466439 -0.462779 -0.449202 -0.441364 -0.429811 -0.409590 -0.406747 -0.401681 -0.394584 -0.390803 -0.383500 -0.381740 -0.366016 -0.363436 -0.350264 -0.336803 -0.332740 -0.326788 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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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74109 1.22727 0.97891 1.00657 1.08482 0.85259 1.79818 1.79304 1.80291 0.21108 0.21181 0.21049 0.69405 0.62818 0.75272 0.61635 0.45820 0.72380 1.13238 0.85944 0.94930 0.91008 1.15540 1.10103 1.17419 0.42178 0.32795 0.39727 1.15914 0.83110 0.80938 0.73966 0.93947 0.95516 1.19182 0.05487 0.09898 0.42324 1.15947 0.83061 0.85867 0.72436 1.00770 1.03249 0.96220 0.02348 0.12200 0.30012 1.17432 0.81415 0.73139 0.66269 0.94718 0.77951 0.91430 0.25488 0.05199 0.16599 1.17450 0.81407 0.74817 0.49980 0.77311 0.94353 0.81204 0.00167 0.16148 0.06363 1.17437 0.81413 0.72058 0.77981 0.82830 0.93279 0.87386 0.12379 0.29131 0.18290 1.17452 0.81418 0.76084 0.49935 0.83863 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7.4859 2.7092 -0.8418 -2.5514 3.3931 -3.8573 7.4859 2.7092 -18.8598 113.1060 16.6918 -5.4336 103.2511 -14.1791 -12.1868 40.7593 -9.3534 -31.5344 -5273.5445 -2983.8550 -681.8197 -283.0052 146.5752 -447.2417 262.4049 -8.8696 187.7361 -1455.0384 -973.4348 -623.3904 59.5511 29.0261 -87.9200 0 -1200.9211524 7.836E-9 5.803E-5 -0.6258293,-1.8968815,2.5227108,-2.867836,5.5655722,2.0142517 C01 [X(C16H16N2O1S1)] -0.6515505 -0.0814331 0.1421088 @ 0.000130761 0.000040445 -0.000115760 -0.000087625 0.000059699 0.000012895 0.000188004 -0.000004320 0.000010555 -0.000037062 -0.000032502 0.000056131 -0.000072857 -0.000037039 0.000024609 0.000269922 0.000071926 -0.000045691 -0.000294558 -0.000132502 0.000154058 -0.000103466 0.000038347 -0.000050318 -0.000096767 0.000036552 -0.000047294 -0.000013827 -0.000007029 0.000012456 0.000059588 -0.000037106 0.000010205 0.000004752 -0.000017850 0.000007353 0.000001883 0.000034211 0.000023186 0.000076448 0.000047955 -0.000027351 -0.000018417 -0.000011407 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AuxInfo=1/0/N:20,15,18,19,12,13,16,17,10,11,5,7,14,9,6,8,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.2/rA:36SONN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s1s6;s1s3s4;s3;s9;s9;s10;s11;s4;s12s13;s14;s14;s16;s17;s18s19;s5;s5;s6;s7;s7;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000290352 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.24899999999985 0 1 AuxInfo=1/0/N:20,15,18,19,12,13,16,17,10,11,5,7,14,9,6,8,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.2/rA:36SONN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s1s6;s1s3s4;s3;s9;s9;s10;s11;s4;s12s13;s14;s14;s16;s17;s18s19;s5;s5;s6;s7;s7;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4473.inp" -scrdir="/scratch/" chk=000290352-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 000290352 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 16 14 14 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 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 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 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| 0.000320 0.000066 0.016015 0.005686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.888377e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1595.2496112029 240 556 240 75 75 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 0 268.24899999999985 AuxInfo=1/0/N:20,15,18,19,12,13,16,17,10,11,5,7,14,9,6,8,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.2/rA:36SONN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s1s6;s1s3s4;s3;s9;s9;s10;s11;s4;s12s13;s14;s14;s16;s17;s18s19;s5;s5;s6;s7;s7;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.123361 0.000000 2.765857 3.260758 0.000000 2.846654 5.365706 2.368443 0.000000 2.948239 2.509313 1.486680 3.643814 0.000000 2.863194 1.471779 2.525947 4.464365 1.549031 0.000000 1.896195 2.473864 2.839573 4.014416 2.555749 1.545132 0.000000 1.903120 4.171423 1.407397 1.291940 2.481292 3.182922 2.816555 0.000000 4.139459 3.909364 1.446061 2.862351 2.543006 3.632040 4.095007 2.478699 0.000000 4.743879 4.576979 2.480807 3.061886 3.753358 4.528185 4.667438 3.052214 1.419119 0.000000 5.221204 4.486820 2.488535 3.969466 3.021471 4.314188 5.134618 3.637072 1.417788 2.448861 0.000000 6.148581 5.589968 3.771079 4.251704 4.920040 5.745810 6.014135 4.412725 2.450860 1.409218 2.821411 0.000000 6.526823 5.512202 3.779601 4.951150 4.390577 5.578258 6.382575 4.839936 2.453473 2.823618 1.412942 2.440126 0.000000 3.325192 6.484699 3.716299 1.410934 4.907974 5.534914 4.771395 2.444694 4.225737 4.171975 5.341960 5.253500 6.228581 0.000000 6.928141 6.002200 4.287122 5.076407 5.186490 6.198085 6.764446 5.161929 2.841583 2.453521 2.452487 1.415569 1.412204 6.199896 0.000000 4.493581 7.739943 4.753878 2.424047 5.916318 6.731300 6.079793 3.586951 5.091967 5.063633 5.985105 5.937445 6.748096 1.422986 6.735263 0.000000 3.418921 6.671799 4.435541 2.495833 5.544919 5.805787 4.715916 3.131500 5.062103 4.813224 6.336195 5.930590 7.224214 1.425303 7.059025 2.453880 0.000000 5.444941 8.929166 6.077517 3.723758 7.219270 7.910176 7.088783 4.831867 6.442484 6.284887 7.374476 7.098779 8.086315 2.458678 7.969918 1.409826 2.828057 0.000000 4.608059 8.026738 5.833130 3.769168 6.922034 7.146050 5.969662 4.506601 6.416307 6.080078 7.658608 7.085626 8.481776 2.457586 8.237695 2.822772 1.410755 2.442728 0.000000 5.501809 9.064821 6.541006 4.256790 7.663492 8.099881 7.051203 5.213073 7.019274 6.730293 8.121760 7.616539 8.874861 2.848264 8.656204 2.452440 2.455661 1.415576 1.415008 0.000000 2.873275 3.400819 2.130559 3.771133 1.105098 2.178959 2.993417 2.691923 3.261380 4.542508 3.577380 5.710349 4.983202 4.930560 5.901698 5.780776 5.667343 7.059245 6.971340 7.587654 0.000000 4.046432 2.560881 2.115003 4.409928 1.100348 2.155579 3.458226 3.377590 2.577350 3.858129 2.569297 4.789129 3.830840 5.758438 4.786384 6.693386 6.477842 8.046126 7.870167 8.572313 1.792813 0.000000 3.367924 2.035995 3.431592 5.302028 2.165037 1.103135 2.195476 4.014947 4.561106 5.568985 5.051675 6.757535 6.338416 6.323295 7.096011 7.453108 6.600359 8.608594 7.890092 8.810703 2.361285 2.600909 0.000000 2.456172 2.556288 2.927311 3.950331 3.063205 2.185178 1.103278 2.911989 3.923537 4.168410 5.111671 5.468188 6.214265 4.658417 6.372954 6.049174 4.447757 7.018827 5.704776 6.882528 3.740392 3.845455 3.054517 0.000000 2.446351 2.978892 3.921850 4.949261 3.462426 2.209473 1.100606 3.798485 5.190688 5.740344 6.192209 7.076667 7.446540 5.536972 7.839129 6.832279 5.297150 7.725078 6.419193 7.554538 3.738382 4.314280 2.403109 1.792278 0.000000 4.224010 0.993082 2.972985 4.995925 2.678702 2.023043 2.702849 3.926916 3.355544 3.791187 4.056140 4.744663 4.953213 6.124060 5.257346 7.394225 6.302806 8.582362 7.666182 8.710872 3.724092 2.704470 2.871457 2.406580 3.401028 0.000000 4.358987 4.654493 2.700692 2.783667 4.048225 4.553410 4.332620 2.848986 2.179219 1.093988 3.439970 2.175495 3.917552 3.651689 3.444379 4.702404 4.018855 5.798861 5.255657 6.041491 4.827300 4.391900 5.640353 3.671549 5.345775 3.847219 0.000000 5.250322 4.523672 2.726855 4.366512 2.776619 4.192800 5.206547 3.887587 2.186343 3.445589 1.095271 3.916019 2.171974 5.749702 3.438965 6.330397 6.804747 7.739885 8.130226 8.549299 3.080999 2.169846 4.721602 5.406381 6.197159 4.326373 4.350896 0.000000 6.790184 6.312380 4.646719 4.816132 5.858548 6.547157 6.649169 5.111118 3.439631 2.168158 3.916986 1.095607 3.435324 5.606022 2.181044 6.261980 6.117158 7.280009 7.147095 7.685507 6.674540 5.793114 7.598967 5.966980 7.672151 5.399063 2.496652 5.011504 0.000000 7.389640 6.192600 4.657270 5.882532 5.053403 6.284691 7.235022 5.755501 3.441688 3.919166 2.171564 3.436486 1.095611 7.161905 2.179083 7.578056 8.225479 8.921076 9.471051 9.793386 5.538742 4.342260 6.926840 7.150971 8.272374 5.726477 5.013064 2.488997 4.346133 0.000000 8.012688 6.951424 5.382170 6.071012 6.251859 7.241798 7.825171 6.233625 3.936700 3.445459 3.445688 2.183757 2.181227 7.119269 1.095119 7.561233 7.966590 8.736236 9.080441 9.440989 6.961982 5.787100 8.127041 7.391527 8.891168 6.184898 4.348630 4.342782 2.517048 2.516123 0.000000 4.899208 7.883633 4.718879 2.613251 5.839344 6.867500 6.449806 3.760628 4.905115 5.025239 5.566746 5.779476 6.265859 2.168870 6.369153 1.094702 3.438023 2.187300 3.917184 3.451030 5.629487 6.497120 7.553527 6.499335 7.276135 7.553711 4.898774 5.833749 6.207202 6.989943 7.158854 0.000000 3.008091 5.931510 4.158049 2.750921 5.174866 5.181028 3.963001 2.977332 4.874966 4.595981 6.238950 5.792128 7.166449 2.184651 6.985642 3.446415 1.094740 3.922792 2.178272 3.447165 5.438260 6.119543 6.004862 3.559641 4.487223 5.557475 3.696587 6.733093 5.970806 8.204857 7.921587 4.340319 0.000000 6.395284 9.880994 6.919719 4.593314 8.040928 8.833091 8.086410 5.732954 7.204180 7.075959 8.007752 7.779147 8.643614 3.447811 8.545927 2.170558 3.924013 1.095970 3.438312 2.181209 7.807668 8.820990 9.498134 8.060411 8.730652 9.542452 6.682164 8.330748 7.953597 9.402342 9.246582 2.516737 5.018744 0.000000 5.094011 8.392138 6.536019 4.659765 7.563197 7.587916 6.277380 5.241773 7.163307 6.750232 8.469979 7.757653 9.294189 3.447234 8.986532 3.918964 2.170080 3.438021 1.096247 2.179922 7.667786 8.535377 8.315784 5.935693 6.586310 8.036462 5.828008 8.969237 7.735544 10.315891 9.818869 5.013277 2.500066 4.347410 0.000000 6.478510 10.095183 7.631945 5.352026 8.738851 9.130719 8.024693 6.296596 8.103966 7.768405 9.202275 8.604436 9.922870 3.943715 9.658912 3.445528 3.447571 2.184570 2.183341 1.095452 8.641753 9.659735 9.819142 7.845544 8.457902 9.744353 7.052045 9.633799 8.603867 10.835151 10.404454 4.359559 4.351216 2.518009 2.514928 0.000000 C16H16N2OS 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 0 268.24899999999985 AuxInfo=1/0/N:20,15,18,19,12,13,16,17,10,11,5,7,14,9,6,8,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.2/rA:36SONN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s1s6;s1s3s4;s3;s9;s9;s10;s11;s4;s12s13;s14;s14;s16;s17;s18s19;s5;s5;s6;s7;s7;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4090072 0.2248604 0.1617174 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= 12246 NPrTT= 61892 LenC2= 10811 LenP2D= 34215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.57D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1200.57522907904 -1200.38282369195 0.192405387083 -1200.77948129391 -0.396657601957 -1200.80140424935 -0.021922955434 -1200.90889009550 -0.107485846154 -1200.91939148644 -0.010501390938 -1200.92066843068 -0.001276944240 -1200.92086131271 -0.000192882036 -1200.92088591498 -0.000024602262 -1200.92110927362 -0.000223358647 -1200.92111249057 -0.000003216952 -1200.92111138348 0.000001107098 -1200.92111468215 -0.000003298670 -1200.92111490004 -0.000000217897 -1200.92111491191 -0.000000011869 -1200.92111491227 -0.000000000354 -1200.92111491234 -0.000000000070 -1200.92111491232 0.000000000019 -1200.92111491 18 1.195755848646e+03 -6.004386654144e+03 2.012460079382e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 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= 402652580 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= 800000000 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= 1.24D-14 1.00D-09 XBig12= 6.32D+02 1.65D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.35D+02 2.28D+00. 108 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 7.53D-01 7.14D-02. 108 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 3.71D-04 1.60D-03. 87 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 6.38D-08 2.42D-05. 9 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 4.33D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.95D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 531 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.944 -1.828 216.169 12.834 -6.372 152.400 504.825 3.336 406.256 37.841 -20.213 307.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4124.500S 2018-04-12T12:38:51.000+02:00 -88.09627 -18.77479 -14.05285 -13.99400 -10.00536 -9.97478 -9.95944 -9.95140 -9.94236 -9.93922 -9.91597 -9.91526 -9.91380 -9.91329 -9.91120 -9.90011 -9.89916 -9.89795 -9.89633 -9.89494 -7.69708 -5.72003 -5.71571 -5.70649 -0.94546 -0.90899 -0.84311 -0.78275 -0.76116 -0.74338 -0.69886 -0.68498 -0.68334 -0.66726 -0.65703 -0.62098 -0.58937 -0.55818 -0.55602 -0.54362 -0.53712 -0.50582 -0.48665 -0.46644 -0.46278 -0.44920 -0.44137 -0.42981 -0.40959 -0.40675 -0.40168 -0.39459 -0.39081 -0.38350 -0.38174 -0.36601 -0.36345 -0.35027 -0.33681 -0.33274 -0.32679 -0.32252 -0.31371 -0.31180 -0.30829 -0.29601 -0.28896 -0.26081 -0.24906 -0.23796 -0.23397 -0.21973 -0.20814 -0.20152 -0.17718 -0.06246 -0.04566 -0.03236 -0.02974 -0.02085 0.00102 0.01279 0.03964 0.06608 0.07965 0.08464 0.09148 0.10171 0.10743 0.11124 0.11423 0.12265 0.12962 0.13430 0.13836 0.14007 0.14299 0.14956 0.15271 0.16290 0.17041 0.18085 0.19108 0.19564 0.20205 0.21106 0.21641 0.22357 0.22936 0.24279 0.24941 0.25958 0.26718 0.27618 0.27715 0.27874 0.28271 0.28916 0.30469 0.30858 0.31220 0.32207 0.32936 0.33083 0.33622 0.33922 0.34630 0.34822 0.35256 0.35791 0.36454 0.36577 0.37239 0.37545 0.38250 0.38602 0.39124 0.39388 0.39616 0.40236 0.40782 0.41088 0.41430 0.42241 0.42707 0.43229 0.44316 0.45237 0.46206 0.46547 0.47700 0.48116 0.49378 0.50188 0.50702 0.52273 0.53934 0.57583 0.58381 0.60317 0.61185 0.61552 0.62185 0.63036 0.63301 0.63898 0.64915 0.65670 0.66053 0.67318 0.69496 0.70336 0.70815 0.71831 0.75332 0.76735 0.77927 0.80359 0.84420 0.86637 0.87793 0.89960 0.90958 0.91723 0.92334 0.92599 0.94271 0.94688 0.96473 0.97590 0.98198 0.98736 1.01499 1.03411 1.03663 1.05184 1.06517 1.09211 1.10064 1.11451 1.12522 1.13625 1.15566 1.16826 1.18570 1.21200 1.25005 1.26478 1.32138 1.33440 1.42327 1.46533 1.47489 1.51047 1.51931 1.68638 5.14203 5.17592 5.23457 7.48953 22.28917 22.32367 22.44391 22.46747 22.53630 22.54570 22.55541 22.56370 22.57186 22.62426 22.63673 22.64054 22.66736 22.67983 22.76310 22.77791 31.53221 31.57339 41.48456 191.74734 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 O N N 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 H H 0.207882 -0.428824 -0.203109 -0.021169 -0.496178 0.008074 -0.721736 -0.257667 0.464519 -0.359295 -0.368333 -0.213855 -0.215512 0.261333 -0.249372 -0.389161 -0.348390 -0.202635 -0.211067 -0.257584 0.262540 0.261054 0.243956 0.270051 0.277746 0.340986 0.252643 0.236000 0.229149 0.227925 0.231769 0.249919 0.246516 0.224290 0.221817 0.225720 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 S O N N C C C C C C C C C C C C C C C C 0.207882 -0.087838 -0.203109 -0.021169 0.027416 0.252030 -0.173939 -0.257667 0.464519 -0.106652 -0.132334 0.015294 0.012413 0.261333 -0.017603 -0.139242 -0.101874 0.021654 0.010750 -0.031864 0.00000 -6.55252220e-01 4.49296044e-02 1.44002711e-01 2.90943526e+02 -1.82838804e+00 2.16169205e+02 1.28338093e+01 -6.37188273e+00 1.52399845e+02 -5.3336 -1.6861 0.0009 0.0015 0.0021 5.0420 25.2257 35.4381 39.9186 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 24.9450 35.4323 39.8526 45.3085 50.6957 83.9298 113.7305 139.8462 187.2901 201.4546 220.7496 270.2411 310.3029 356.3164 367.1044 368.0531 384.7627 396.5631 406.3225 408.8678 431.8478 489.6546 504.7602 538.9693 548.0956 603.6554 611.4237 614.0246 618.8108 667.4015 693.5864 694.0000 697.9274 754.3600 762.9142 773.7884 800.4431 823.9568 833.3663 834.5555 901.3146 902.7750 918.9399 926.2443 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1.1312 1.1236 1.3560 1.4522 1.9645 2.0319 1.5239 1.4348 1.4290 1.6324 1.3737 5.6814 1.2172 6.3468 1.1024 2.4085 2.2663 1.1152 2.3517 2.3055 6.0840 6.3291 6.3211 6.1322 11.5757 1.0653 1.0608 1.0867 1.0983 1.1050 1.0845 1.0848 1.0885 1.0882 1.0930 1.0928 1.0959 1.0961 1.1008 1.1009 1.0659 0.0015 0.0051 0.0050 0.0063 0.0061 0.0160 0.0399 0.0469 0.0867 0.1248 0.1451 0.3391 0.1909 0.1280 0.3029 0.2766 0.2884 0.2970 0.2803 0.2869 0.4501 0.7083 0.5078 0.7553 0.7533 1.5263 1.1700 1.4353 1.4603 1.1399 0.5531 0.5691 1.2393 0.7472 0.6312 0.9956 1.5922 1.4590 0.5165 0.5392 0.7212 0.6981 0.9673 1.2169 0.7531 0.7573 1.2782 1.1784 1.4193 1.0958 1.9260 1.9079 1.3446 1.4458 1.0575 1.1360 1.0983 2.2145 1.4115 0.8505 0.8510 0.9276 0.9362 1.1734 1.2849 1.8588 1.9308 1.5265 1.4488 1.4747 1.7186 1.5085 6.2962 1.3515 7.1519 1.3406 2.9331 2.7742 1.3771 3.0133 2.9834 8.9032 9.4407 9.5672 9.3426 18.8856 5.7042 5.7519 6.0057 6.2518 6.3339 6.2330 6.2576 6.2925 6.3086 6.3898 6.3885 6.4391 6.4509 6.5120 6.5269 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