Gaussian 09 GINC-KIMIK2070 CBGUSER 000092343 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.29319999999984 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:34SSNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28610.inp" -scrdir="/scratch/" chk=000092343.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092343 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 32 32 14 14 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 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 7 6 8 9 31 32 10 33 34 6 19 20 21 22 9 11 10 12 13 14 15 23 16 24 17 25 18 26 17 27 18 28 29 30 1.8137 1.7898 1.8179 1.789 1.4138 1.0113 1.0114 1.4137 1.0112 1.0114 1.522 1.0958 1.095 1.0957 1.0949 1.3948 1.3948 1.3952 1.3952 1.3949 1.3949 1.3949 1.0871 1.3949 1.0871 1.3949 1.0871 1.3949 1.0871 1.395 1.0861 1.3948 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 6 9 9 31 10 10 33 1 1 1 6 6 19 2 2 2 5 5 21 1 1 9 2 2 10 3 3 7 4 4 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 7 8 31 32 32 33 34 34 6 19 20 19 20 20 5 21 22 21 22 22 9 11 11 10 12 12 7 13 13 8 14 14 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 101.4994 101.3626 120.2293 119.6775 120.0932 120.2249 119.6865 120.0875 110.1461 108.4202 109.2595 110.7073 109.9345 108.3275 110.1624 108.3055 109.2396 110.7586 109.9564 108.3703 121.9474 118.048 120.0046 121.979 118.0761 119.9449 121.6011 118.3914 120.0075 121.5646 118.4011 120.0343 119.993 121.6183 118.3841 120.0225 121.5937 118.379 119.9948 120.8311 119.1741 119.9935 120.8246 119.1819 120.0069 120.0154 119.9775 120.0053 120.014 119.9804 119.9932 120.017 119.9898 119.9996 120.0125 119.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 8 8 8 6 6 31 31 32 32 33 33 34 34 1 1 1 19 19 19 20 20 20 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 3 3 7 7 4 4 8 8 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 7 7 6 6 6 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 6 19 20 9 11 5 21 22 10 12 7 13 7 13 8 14 8 14 2 21 22 2 21 22 2 21 22 3 13 3 13 15 23 15 23 4 14 4 14 16 24 16 24 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 30 -179.9995 -58.7237 59.1448 119.9407 -59.9939 179.9983 58.7219 -59.1215 -120.0511 59.9951 -179.9913 -0.0137 -0.0778 179.8998 179.8678 -0.1745 0.2517 -179.7906 -179.7116 -59.9104 59.8386 60.3876 -179.8111 -60.0622 -59.2616 60.5397 -179.7114 0.0532 -179.9239 179.9866 0.0095 179.941 -0.8496 0.005 179.2145 0.0327 -179.9244 179.9856 0.0286 179.946 0.7567 -0.0088 -179.1981 -179.9903 0.0213 -0.0124 179.9992 -179.9786 0.0206 -0.0202 179.979 -0.0166 179.8232 -179.2514 0.5884 -0.0193 -179.8121 179.1957 -0.597 0.0008 -179.9527 179.9894 0.0359 -0.0079 179.9593 179.9928 -0.0399 0.0137 179.9672 -179.8262 0.1273 0.0277 -179.9395 179.8205 -0.1467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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 34 34 34 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= 11026 NPrTT= 54380 LenC2= 8937 LenP2D= 27400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.60D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00471 0.00648 0.00712 0.01027 0.01120 0.01588 0.01696 0.01841 0.01872 0.01943 0.02005 0.02036 0.02147 0.02150 0.02152 0.02155 0.02156 0.02156 0.02156 0.02157 0.02158 0.02159 0.02162 0.02189 0.03115 0.03406 0.04927 0.05245 0.05277 0.05525 0.09786 0.11228 0.12795 0.13735 0.14900 0.15795 0.15971 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16012 0.16037 0.17018 0.19944 0.22005 0.22024 0.22093 0.22487 0.22547 0.23651 0.24482 0.24710 0.24957 0.25003 0.25057 0.25338 0.26279 0.26368 0.26814 0.27024 0.30102 0.34167 0.34227 0.34256 0.34373 0.35145 0.35149 0.35156 0.35190 0.35260 0.35263 0.35271 0.35388 0.41741 0.42307 0.42360 0.42580 0.43303 0.43451 0.45334 0.45737 0.45764 0.45794 0.46037 0.46373 0.46469 0.46474 0.46498 0.46532 0.46735 0.50661 RFO step: Lambda=-2.67420094D-09. 1 2 0.00023701 0.00000002 0.00000001 0.00000000 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 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 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 3.63372 3.49023 3.63372 3.49023 2.62880 1.91957 1.92915 2.62880 1.91957 1.92916 2.88480 2.08410 2.08220 2.08410 2.08220 2.70794 2.66586 2.70794 2.66586 2.69696 2.69696 2.67112 2.06984 2.67113 2.06984 2.66072 2.07301 2.66072 2.07301 2.67590 2.06810 2.67590 2.06810 2.07164 2.07164 1.72648 1.72647 2.10769 2.06391 2.08837 2.10769 2.06390 2.08837 1.89782 1.86645 1.87168 1.95681 1.95549 1.91141 1.89782 1.86645 1.87168 1.95681 1.95549 1.91141 2.08365 2.09513 2.10420 2.08365 2.09513 2.10421 2.10406 2.11765 2.06144 2.10406 2.11765 2.06144 2.10837 2.07115 2.10367 2.10837 2.07115 2.10366 2.10627 2.08022 2.09667 2.10627 2.08022 2.09667 2.07600 2.10006 2.10712 2.07600 2.10006 2.10712 2.10994 2.08074 2.09249 2.10994 2.08074 2.09249 -2.93570 -0.81933 1.22963 1.42588 -1.73689 2.93573 0.81936 -1.22961 -1.42600 1.73677 3.08198 -0.06865 0.17100 -2.97962 -3.08200 0.06863 -0.17104 2.97959 3.14156 -1.08158 1.07586 1.08153 3.14157 -0.98418 -1.07591 0.98414 3.14157 -0.01207 3.13827 -3.13237 0.01796 -3.13123 0.00975 -0.01107 3.12992 0.01206 -3.13828 3.13236 -0.01799 3.13124 -0.00976 0.01108 -3.12992 3.13940 0.00446 -0.01101 3.13724 -3.13940 -0.00446 0.01102 -3.13723 -0.00318 3.14003 3.13903 -0.00095 0.00320 -3.14003 -3.13901 0.00095 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0.00002 0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00005 -0.00006 0.00000 0.00001 0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00003 -0.00003 -0.00007 0.00001 -0.00006 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00006 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00025 -0.00023 0.00023 0.00022 0.00025 0.00026 0.00023 -0.00013 -0.00013 -0.00001 -0.00002 0.00009 0.00008 0.00003 0.00003 -0.00007 -0.00008 0.00001 0.00006 0.00004 -0.00004 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00005 -0.00001 0.00001 0.00003 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00003 3.63366 3.49024 3.63366 3.49024 2.62882 1.91957 1.92915 2.62882 1.91957 1.92916 2.88481 2.08410 2.08219 2.08410 2.08219 2.70792 2.66586 2.70792 2.66586 2.69695 2.69695 2.67113 2.06983 2.67113 2.06983 2.66073 2.07300 2.66073 2.07300 2.67590 2.06810 2.67590 2.06810 2.07164 2.07164 1.72645 1.72645 2.10768 2.06391 2.08836 2.10768 2.06391 2.08836 1.89780 1.86651 1.87167 1.95678 1.95548 1.91141 1.89780 1.86651 1.87167 1.95678 1.95548 1.91141 2.08367 2.09511 2.10421 2.08367 2.09511 2.10421 2.10406 2.11764 2.06144 2.10406 2.11765 2.06144 2.10836 2.07116 2.10367 2.10836 2.07116 2.10367 2.10626 2.08024 2.09666 2.10626 2.08024 2.09666 2.07601 2.10006 2.10711 2.07601 2.10006 2.10711 2.10994 2.08074 2.09249 2.10994 2.08074 2.09249 -2.93596 -0.81959 1.22940 1.42610 -1.73667 2.93598 0.81961 -1.22938 -1.42614 1.73664 3.08196 -0.06867 0.17109 -2.97954 -3.08197 0.06866 -0.17111 2.97951 3.14158 -1.08152 1.07589 1.08149 3.14158 -0.98419 -1.07592 0.98417 3.14158 -0.01205 3.13829 -3.13235 0.01800 -3.13125 0.00977 -0.01109 3.12993 0.01204 -3.13830 3.13234 -0.01800 3.13125 -0.00978 0.01110 -3.12993 3.13940 0.00444 -0.01102 3.13721 -3.13939 -0.00443 0.01102 -3.13721 -0.00319 3.14002 3.13898 -0.00099 0.00319 -3.14002 -3.13898 0.00100 -0.00301 -3.13830 3.13189 -0.00341 0.00301 3.13830 -3.13188 0.00341 0.01025 -3.13768 -3.13296 0.00229 -0.01025 3.13768 3.13296 -0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000861 0.000237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.633589e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 7 6 8 9 31 32 10 33 34 6 19 20 21 22 9 11 10 12 13 14 15 23 16 24 17 25 18 26 17 27 18 28 29 30 1.9229 1.8469 1.9229 1.8469 1.3911 1.0158 1.0209 1.3911 1.0158 1.0209 1.5266 1.1029 1.1019 1.1029 1.1019 1.433 1.4107 1.433 1.4107 1.4272 1.4272 1.4135 1.0953 1.4135 1.0953 1.408 1.097 1.408 1.097 1.416 1.0944 1.416 1.0944 1.0963 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 9 9 31 10 10 33 1 1 1 6 6 19 2 2 2 5 5 21 1 1 9 2 2 10 3 3 7 4 4 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 7 8 31 32 32 33 34 34 6 19 20 19 20 20 5 21 22 21 22 22 9 11 11 10 12 12 7 13 13 8 14 14 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 98.9199 98.9192 120.7618 118.2531 119.6549 120.7618 118.253 119.6549 108.7369 106.9396 107.2394 112.1167 112.0415 109.5154 108.737 106.9399 107.2391 112.1169 112.0413 109.5155 119.3844 120.0424 120.562 119.3845 120.0422 120.5621 120.5537 121.3326 118.1118 120.5537 121.3327 118.1117 120.8006 118.6683 120.5311 120.8005 118.6683 120.5311 120.6802 119.188 120.1306 120.6803 119.188 120.1306 118.9463 120.3246 120.729 118.9463 120.3246 120.7291 120.8909 119.2176 119.8906 120.8909 119.2176 119.8906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 8 8 8 6 6 31 31 32 32 33 33 34 34 1 1 1 19 19 19 20 20 20 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 3 3 7 7 4 4 8 8 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 7 7 6 6 6 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 6 19 20 9 11 5 21 22 10 12 7 13 7 13 8 14 8 14 2 21 22 2 21 22 2 21 22 3 13 3 13 15 23 15 23 4 14 4 14 16 24 16 24 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 -168.2035 -46.9444 70.4524 81.6967 -99.5165 168.2051 46.9457 -70.4513 -81.704 99.5096 176.5842 -3.9332 9.7975 -170.7199 -176.5857 3.9321 -9.7997 170.7181 179.9983 -61.9697 61.6422 61.9669 179.9989 -56.3892 -61.645 56.387 179.9989 -0.6915 179.8096 -179.4718 1.0293 -179.4064 0.5588 -0.6341 179.3311 0.6911 -179.8104 179.471 -1.0305 179.4066 -0.5591 0.6347 -179.331 179.8746 0.2557 -0.6306 179.7506 -179.8745 -0.2557 0.6311 -179.7501 -0.1824 179.9104 179.8529 -0.0542 0.1831 -179.9105 -179.8518 0.0546 -0.1716 -179.8109 179.4436 -0.1956 0.1723 179.8107 -179.4429 0.1955 0.5861 -179.7771 -179.5072 0.1296 -0.5873 179.7767 179.5066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.29319999999984 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:34SSNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.394704 0.000000 3.098696 6.832373 0.000000 6.826624 3.098618 9.652659 0.000000 1.813666 2.743822 4.314230 5.398142 0.000000 2.739937 1.817901 5.394666 4.316896 1.521986 0.000000 1.789827 5.522373 2.451695 8.037285 2.790548 4.170286 0.000000 5.518520 1.789045 8.037174 2.451612 4.170427 2.790514 6.931189 0.000000 2.791210 6.547246 1.413779 9.250142 3.874003 5.206090 1.394791 7.939999 0.000000 6.542393 2.791302 9.249289 1.413732 5.208049 3.875507 7.940007 1.395247 9.051963 0.000000 2.737975 5.747380 3.720765 7.975554 3.219676 4.654289 1.394764 7.275473 2.415881 8.123860 0.000000 5.745642 2.738013 7.975055 3.720696 4.653303 3.218549 7.276094 1.395184 8.123576 2.415913 7.856497 0.000000 4.083276 7.600951 2.412466 10.273664 4.980925 6.410076 2.416047 9.107151 1.394914 10.187731 2.789885 9.371741 0.000000 7.596250 4.083282 10.271117 2.412494 6.411529 4.982006 9.106794 2.416714 10.186610 1.394853 9.372236 2.789826 11.380257 0.000000 4.046992 6.923973 4.202995 9.142921 4.490893 5.970627 2.415875 8.534063 2.789582 9.372822 1.394947 9.141282 2.416006 10.657531 0.000000 6.921680 4.047010 9.140305 4.202947 5.969558 4.489802 8.533985 2.416575 9.371171 2.789579 9.141325 1.394921 10.655866 2.415952 10.454377 0.000000 4.579006 7.766116 3.695105 10.225586 5.233562 6.735150 2.789807 9.372001 2.415985 10.331822 2.416215 9.829343 1.394898 11.593932 1.394961 11.148383 0.000000 7.762498 4.578921 10.222191 3.695079 6.735248 5.233516 9.371568 2.790507 10.329916 2.415909 9.829671 2.416049 11.592618 1.394891 11.149232 1.394817 11.966170 0.000000 2.397127 2.943766 4.079970 5.892548 1.095822 2.167195 2.932185 4.491894 3.720882 5.647266 3.452218 4.866814 4.734275 6.863273 4.526247 6.236822 5.072949 7.113885 0.000000 2.408002 2.921663 4.930853 5.192960 1.094982 2.156811 2.948613 4.473032 4.197343 5.295481 2.868578 5.226391 5.106614 6.585864 4.085137 6.530330 5.060934 7.118660 1.776071 0.000000 2.936991 2.399306 5.885086 4.080754 2.167773 1.095734 4.490081 2.930325 5.642788 3.720418 4.868287 3.449883 6.860317 4.733866 6.238811 4.524090 7.113750 5.071746 3.079120 2.507421 0.000000 2.923978 2.411535 5.191599 4.932302 2.157064 1.094949 4.475992 2.948027 5.295644 4.197716 5.229683 2.866581 6.585632 5.106368 6.532753 4.082865 7.119548 5.059562 2.503966 3.063689 1.776452 0.000000 2.881497 5.283344 4.618468 7.198113 3.024969 4.311079 2.171818 6.771735 3.411586 7.475901 1.087053 7.499506 3.876574 8.734670 2.137587 8.754743 3.390114 9.309842 3.500589 2.372696 4.367530 5.065171 0.000000 5.283769 2.881601 7.199047 4.618441 4.309023 3.022929 6.773184 2.171954 7.476357 3.411665 7.499579 1.087067 8.734180 3.876521 8.754161 2.137519 9.308967 3.389918 4.363556 5.060569 3.498022 2.369880 7.288697 0.000000 4.954612 8.470078 2.642594 11.235046 5.893366 7.279481 3.406741 9.950226 2.163804 11.085579 3.876940 10.119948 1.087135 12.253955 3.395597 11.387723 2.146166 12.391692 5.549260 6.107227 7.778359 7.346677 4.963494 9.407890 0.000000 8.464649 4.954549 11.231905 2.642574 7.281454 5.894830 9.949557 3.407274 11.084185 2.163649 10.120545 3.876843 12.254052 1.087097 11.389856 3.395530 12.393450 2.146212 7.782275 7.347825 5.549302 6.107266 9.408509 4.963403 13.159581 0.000000 4.892122 7.358613 5.289074 9.330527 5.137878 6.572514 3.400245 8.992969 3.875703 9.715200 2.154374 9.728154 3.400128 11.029014 1.086123 11.040333 2.153984 11.635789 5.224731 4.532863 6.774825 7.252381 2.455095 9.430938 4.290042 11.689246 0.000000 7.357376 4.892140 9.327362 5.289050 6.570615 5.136173 8.992932 3.400885 9.713053 3.875723 9.728182 2.154356 11.026433 3.400106 11.039846 1.086147 11.634057 2.153906 6.770861 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5.615539 3.565386 6.259021 5.007960 6.836822 4.691827 7.095424 5.297041 2.545410 3.116352 1.800630 0.000000 2.931086 6.463946 4.611587 7.159308 3.846026 5.128446 2.161565 7.757041 3.452362 7.933700 1.095310 8.838452 3.918376 9.163778 2.184192 9.952717 3.437160 10.082775 4.265955 3.481612 5.157022 5.715046 0.000000 6.463727 2.931082 7.158828 4.611588 5.128312 3.845881 7.756839 2.161565 7.933375 3.452362 8.838367 1.095310 9.163492 3.918376 9.952631 2.184192 10.082602 3.437160 5.156879 5.714980 4.265825 3.481397 8.936042 0.000000 5.022397 7.815583 2.695406 10.059379 5.517138 6.825578 3.448369 9.427958 2.183391 10.297029 3.920166 9.994173 1.096988 11.578358 3.448936 11.307743 2.176343 12.028005 4.829550 5.850024 7.576492 6.818733 5.015354 9.520101 0.000000 7.815741 5.022399 10.059308 2.695409 6.825659 5.517206 9.428113 3.448369 10.297072 2.183391 9.994434 3.920166 11.578422 1.096988 11.307993 3.448935 12.028165 2.176343 7.576532 6.818822 4.829653 5.850085 9.520454 5.015354 12.317714 0.000000 5.011286 8.306576 5.348660 9.362314 5.738185 7.204477 3.446387 9.833860 3.957599 10.145852 2.181225 10.876505 3.449331 11.452909 1.094391 12.098255 2.187816 12.346183 5.750365 5.358994 7.447479 7.733236 2.522479 10.827188 4.354022 11.856388 0.000000 8.306399 5.011284 9.361905 5.348662 7.204375 5.738078 9.833694 3.446386 10.145575 3.957600 10.876446 2.181226 11.452661 3.449330 12.098191 1.094391 12.346036 2.187816 7.447367 7.733192 5.750265 5.358828 10.827208 2.522480 11.856075 4.354022 12.935586 0.000000 5.764497 8.844180 4.619810 10.595053 6.361678 7.854765 3.917581 10.515300 3.450601 11.136913 3.433407 11.340381 2.165901 12.478473 2.180400 12.654943 1.096267 13.166215 5.943145 6.287438 8.399270 8.144135 4.349215 11.045888 2.493784 13.063265 2.521577 13.353171 0.000000 8.844154 5.764497 10.594814 4.619813 7.854744 6.361647 10.515281 3.917580 11.136790 3.450601 11.340464 3.433407 12.478373 2.165902 12.655021 2.180399 13.166211 1.096267 8.399227 8.144148 5.943128 6.287376 11.046052 4.349215 13.063104 2.493783 13.353312 2.521577 14.212861 0.000000 4.081280 6.456848 1.015792 8.914263 4.479126 5.385606 3.376386 7.836930 2.100592 8.855686 4.564611 8.152019 2.676211 10.006959 4.856520 9.392243 4.074650 10.239446 3.731575 5.231223 6.232426 5.039071 5.507810 7.582226 2.483131 10.844334 5.936923 9.814114 4.782241 11.226459 0.000000 2.573076 5.267965 1.020865 7.448366 3.157571 3.888623 2.630397 6.474796 2.078897 7.385007 4.031028 6.860505 3.362200 8.486548 4.818109 8.038068 4.537181 8.768561 2.717079 4.070849 4.627048 3.494341 4.725566 6.443585 3.702009 9.278210 5.895878 8.533889 5.491438 9.735092 1.760724 0.000000 6.457171 4.081285 8.914317 1.015792 5.385787 4.479289 7.837238 3.376388 8.855863 2.100593 8.152447 4.564613 10.007153 2.676214 9.392646 4.856522 10.239744 4.074653 6.232542 5.039244 3.731804 5.231385 7.582768 5.507812 10.844457 2.483135 9.814584 5.936926 11.226753 4.782245 9.788138 8.290470 0.000000 5.268307 2.573083 7.448397 1.020865 3.888847 3.157784 6.475114 2.630398 7.385175 2.078897 6.860948 4.031027 8.486731 3.362199 8.038475 4.818107 8.768855 4.537181 4.627188 3.494564 2.717366 4.071045 6.444150 4.725566 9.278314 3.702010 8.534363 5.895877 9.735378 5.491437 8.290442 6.917800 1.760724 0.000000 0.9825245 0.1151985 0.1102621 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 54380 LenC2= 8939 LenP2D= 27394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.29D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1447.31523074124 -1447.41491153421 -0.099680792976 -1447.64016375890 -0.225252224687 -1447.63500202116 0.005161737743 -1447.66044524905 -0.025443227893 -1447.66274785205 -0.002302603002 -1447.66277525715 -0.000027405099 -1447.66278660877 -0.000011351621 -1447.66285316449 -0.000066555720 -1447.66285290213 0.000000262366 -1447.66285327323 -0.000000371099 -1447.66285338640 -0.000000113173 -1447.66285340258 -0.000000016184 -1447.66285340268 -0.000000000096 -1447.66285340268 0.000000000003 -1447.66285340 15 1.443190828956e+03 -6.221156709003e+03 1.923340786400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.48286504e-03 2.69028844e-03 -3.18650521e-03 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 16 16 7 7 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 0.002729759 0.028759179 -0.030602332 -0.003947893 -0.027993430 0.029312724 -0.000360705 -0.016496607 -0.001830051 0.000380284 0.016452118 0.001846938 0.012221569 -0.013377362 0.020489654 -0.011430405 0.012618915 -0.019344412 0.009839797 -0.016542465 -0.002254745 -0.009042843 0.016767360 0.002247172 0.002627284 0.050284475 0.003896316 -0.002963519 -0.050103152 -0.003888780 -0.003662676 -0.008732943 -0.000803677 0.003489994 0.008458901 0.000867577 -0.018602385 -0.008996731 0.005474406 0.018533442 0.009052284 -0.005490930 -0.001102265 -0.017035057 -0.000297844 0.001007418 0.017052804 0.000433994 -0.008677555 0.002256243 0.003602747 0.008797723 -0.002283720 -0.003715064 -0.000151866 0.000085945 0.005801043 -0.000827791 -0.005673811 0.000140024 0.000178557 -0.000109361 -0.005821468 0.000927842 0.005609194 -0.000061019 0.005757780 -0.000804486 -0.003144349 -0.005743685 0.000796352 0.003155962 -0.002739142 0.005740969 0.001645436 0.002768344 -0.005738688 -0.001673040 -0.000734060 -0.006149165 -0.000383914 0.000719423 0.006131857 0.000398998 -0.006003559 -0.001861904 0.002021768 0.005992059 0.001867213 -0.002010609 -0.001901546 0.001962532 0.000970017 0.005221293 0.002133481 -0.001030854 0.001930184 -0.001994365 -0.000994470 -0.005230858 -0.002136578 0.001042780 0.050284475 0.011561459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1447.68447968520 -1447.68449079787 -0.000011112678 -1447.68449056226 0.000000235612 -1447.68449088875 -0.000000326483 -1447.68449089798 -0.000000009236 -1447.68449089898 -0.000000001000 -1447.68449089901 -0.000000000027 -1447.68449089903 -0.000000000019 -1447.68449090 8 1.442049165569e+03 -6.198199094187e+03 1.912579952249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.082546 -88.082546 -14.006712 -14.006711 -9.955269 -9.955267 -9.930864 -9.930768 -9.926138 -9.926136 -9.905553 -9.905552 -9.905196 -9.905196 -9.901510 -9.901509 -9.894820 -9.894819 -7.683325 -7.683318 -5.706612 -5.706610 -5.702022 -5.702020 -5.692271 -5.692270 -0.844399 -0.844305 -0.764176 -0.762406 -0.741698 -0.709258 -0.681694 -0.662060 -0.659875 -0.639392 -0.602202 -0.554422 -0.552185 -0.547475 -0.526786 -0.524074 -0.474469 -0.473875 -0.468903 -0.465922 -0.428225 -0.420951 -0.419073 -0.390423 -0.387651 -0.386123 -0.383056 -0.378981 -0.374570 -0.353243 -0.346611 -0.339892 -0.333504 -0.325255 -0.313979 -0.312483 -0.297554 -0.282178 -0.280144 -0.271659 -0.270969 -0.225040 -0.219549 -0.203571 -0.197616 -0.175036 -0.173676 -0.047282 -0.039798 -0.021355 -0.020216 0.000222 0.004224 0.032917 0.059278 0.064022 0.065742 0.096821 0.099529 0.109496 0.111282 0.115612 0.128624 0.129561 0.136098 0.136771 0.141061 0.143474 0.155464 0.155711 0.162881 0.167242 0.188184 0.191576 0.206436 0.207506 0.215949 0.221000 0.234149 0.237980 0.251245 0.255075 0.258008 0.279497 0.281192 0.285329 0.289770 0.292789 0.296464 0.322657 0.328903 0.339515 0.342082 0.351421 0.356502 0.356963 0.363269 0.367525 0.368029 0.371676 0.373332 0.374593 0.388961 0.390897 0.398272 0.398408 0.407676 0.411874 0.423506 0.423611 0.428601 0.429588 0.436566 0.447515 0.447855 0.457696 0.464220 0.475820 0.502748 0.505080 0.507250 0.528411 0.537121 0.540235 0.568247 0.588020 0.602137 0.613900 0.616507 0.619653 0.623729 0.624442 0.650924 0.658354 0.688164 0.692986 0.723433 0.734733 0.737895 0.743348 0.768001 0.793840 0.818442 0.833742 0.850285 0.860859 0.904335 0.906196 0.919726 0.923399 0.934539 0.949647 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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 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 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 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74105 1.22734 0.97811 1.00773 1.06743 0.90189 1.78877 1.81142 1.79478 0.21244 0.20918 0.21218 0.57524 0.86203 0.64372 0.31787 0.93756 0.56890 0.74105 1.22734 0.97811 1.00773 1.06743 0.90189 1.78877 1.81142 1.79478 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0.91771 0.83979 0.11239 0.15047 0.23532 1.17437 0.81423 0.74987 0.51332 0.88227 0.91665 0.81980 0.06627 0.14475 0.18516 1.17437 0.81423 0.74987 0.51332 0.88227 0.91666 0.81979 0.06626 0.14475 0.18517 1.17444 0.81415 0.75789 0.52063 0.90239 0.89832 0.79636 0.15563 -0.01612 0.19493 1.17444 0.81415 0.75789 0.52063 0.90239 0.89833 0.79634 0.15563 -0.01614 0.19495 0.50777 0.21165 0.50934 0.21947 0.50777 0.21165 0.50934 0.21947 0.51450 0.23834 0.51450 0.23834 0.51475 0.26744 0.51475 0.26744 0.51550 0.25671 0.51550 0.25671 0.51617 0.26157 0.51617 0.26157 0.49590 0.20174 0.48515 0.20071 0.49590 0.20174 0.48515 0.20071 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 S S N N 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 0.142356 0.142355 -0.676344 -0.676340 -0.610397 -0.610384 -0.351621 -0.351622 0.498808 0.498795 -0.230205 -0.230195 -0.390600 -0.390599 -0.266686 -0.266686 -0.198613 -0.198614 0.280580 0.271192 0.280581 0.271187 0.247167 0.247166 0.217808 0.217808 0.227791 0.227790 0.222266 0.222266 0.302360 0.314137 0.302358 0.314135 0.00000 7.21866968e-05 -2.13222396e-05 8.75489748e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -0.0001 0.0002 0.0003 -110.1440 -102.8480 -130.6682 -10.4270 -13.2604 4.9060 4.4093 11.7054 -16.1148 -10.4270 -13.2604 4.9060 0.0351 -0.1467 0.0002 0.0047 -0.0602 0.0026 0.0079 -0.0624 0.0066 -0.0146 -10593.7494 -914.0055 -636.5948 -430.0245 -706.2736 -461.1697 -37.8133 -183.8807 -91.8474 -1732.7693 -2105.7318 -285.8572 83.0992 -70.1584 -155.6645 0 -1447.6844909 4.985E-9 7.904E-6 3.278241,8.7027,-11.980941,-7.7522164,-9.8587467,3.6475165 C01 [X(C14H16N2S2)] 0.0000722 -0.0000213 0.0000875 @ 0.000009707 -0.000011111 0.000003880 -0.000009473 0.000011057 -0.000004430 0.000006537 0.000006624 -0.000007105 -0.000005874 -0.000005837 0.000008226 -0.000014048 0.000000601 -0.000005766 0.000013417 -0.000001534 0.000005364 -0.000005436 0.000008303 0.000015088 0.000006368 -0.000008772 -0.000013401 -0.000006528 -0.000016717 -0.000007341 0.000004400 0.000016095 0.000006693 0.000004836 -0.000007174 0.000002486 -0.000003766 0.000007510 -0.000003183 0.000006081 0.000013434 -0.000003022 -0.000005658 -0.000013360 0.000002534 -0.000001149 0.000003345 0.000013767 0.000000004 -0.000002560 -0.000014816 -0.000001992 -0.000000572 0.000006009 0.000002556 -0.000000154 -0.000004695 0.000005009 0.000005335 0.000000636 -0.000000321 0.000002682 0.000006614 -0.000005062 -0.000005082 0.000000551 0.000000601 -0.000002623 -0.000006946 -0.000001118 -0.000006681 0.000017434 0.000001391 0.000006532 -0.000016827 -0.000000311 0.000006229 -0.000005298 0.000000279 -0.000006202 0.000005267 -0.000002263 -0.000000194 0.000016930 0.000002246 0.000000194 -0.000016973 0.000000532 0.000006865 0.000007753 -0.000000535 -0.000006880 -0.000007862 0.000000459 0.000005234 -0.000015040 -0.000001568 0.000001547 -0.000015396 -0.000000216 -0.000005260 0.000015198 0.000000895 -0.000000872 0.000013671 260.29319999999984 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:34SSNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000092343 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.29319999999984 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:34SSNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29372.inp" -scrdir="/scratch/" chk=000092343-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 000092343 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 32 32 14 14 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 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000088 0.000032 0.040962 0.014528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.117145e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1395.8855031273 228 520 228 73 73 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 34 34 34 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 0 260.29319999999984 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:34SSNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.570780 0.000000 3.074073 5.795435 0.000000 5.795710 3.074076 8.073733 0.000000 1.922883 2.813138 3.585045 4.572244 0.000000 2.813138 1.922882 4.572082 3.585203 1.526570 0.000000 1.846949 5.652511 2.452609 7.176014 2.865316 4.227446 0.000000 5.652505 1.846949 7.175758 2.452610 4.227439 2.865301 7.059186 0.000000 2.839345 6.108744 1.391102 8.098878 3.548928 4.848002 1.432979 7.602310 0.000000 6.108871 2.839348 8.098753 1.391104 4.848074 3.548998 7.602430 1.432979 8.358637 0.000000 2.830226 6.467413 3.739777 7.615789 3.741284 5.153593 1.410712 7.894150 2.469677 8.259949 0.000000 6.467286 2.830222 7.615417 3.739778 5.153513 3.741192 7.894037 1.410711 8.259719 2.469678 8.875896 0.000000 4.158902 7.249024 2.456979 9.271278 4.765857 6.152302 2.453063 8.848571 1.427169 9.607094 2.823188 9.529846 0.000000 7.249115 4.158903 9.271137 2.456982 6.152347 4.765894 8.848661 2.453063 9.607073 1.427169 9.530043 2.823189 10.899492 0.000000 4.155828 7.554864 4.254298 8.854184 4.915241 6.395814 2.455644 9.098726 2.863224 9.520367 1.413498 10.064429 2.456580 10.828975 0.000000 7.554750 4.155826 8.853839 4.254300 6.395745 4.915163 9.098622 2.455643 9.520152 2.863225 10.064434 1.413499 10.828789 2.456580 11.304866 0.000000 4.668243 7.886822 3.739903 9.599807 5.325384 6.808380 2.821333 9.513388 2.463712 10.119933 2.437329 10.343961 1.407992 11.444056 1.416028 11.637962 0.000000 7.886800 4.668243 9.599564 3.739905 6.808361 5.325355 9.513372 2.821332 10.119809 2.463712 10.344051 2.437329 11.443957 1.407992 11.638045 1.416028 12.128336 0.000000 2.479827 3.026864 2.966005 5.353578 1.102859 2.194183 2.866661 4.643673 3.100386 5.494214 3.885921 5.399604 4.230541 6.809356 4.840547 6.733083 4.966172 7.331488 0.000000 2.483424 3.022342 4.330368 4.323926 1.101850 2.192479 3.095492 4.493330 3.982901 4.891410 3.565526 5.615510 5.007938 6.259083 4.691952 6.836801 5.297099 7.095438 1.800628 0.000000 3.026894 2.479833 5.353479 2.966229 2.194186 1.102860 4.643706 2.866659 5.494184 3.100490 5.399699 3.885840 6.809345 4.230604 6.733167 4.840478 7.331529 4.966157 3.119467 2.545403 0.000000 3.022313 2.483417 4.323770 4.330520 2.192477 1.101851 4.493308 3.095458 4.891328 3.982960 5.615539 3.565385 6.259022 5.007960 6.836823 4.691827 7.095424 5.297040 2.545410 3.116352 1.800631 0.000000 2.931086 6.463946 4.611588 7.159308 3.846026 5.128446 2.161566 7.757041 3.452362 7.933700 1.095311 8.838452 3.918377 9.163778 2.184192 9.952718 3.437161 10.082775 4.265956 3.481613 5.157022 5.715046 0.000000 6.463727 2.931082 7.158828 4.611589 5.128312 3.845882 7.756838 2.161565 7.933375 3.452362 8.838367 1.095310 9.163492 3.918376 9.952631 2.184191 10.082603 3.437160 5.156879 5.714980 4.265825 3.481396 8.936042 0.000000 5.022397 7.815583 2.695405 10.059380 5.517138 6.825578 3.448369 9.427958 2.183391 10.297028 3.920166 9.994173 1.096988 11.578359 3.448936 11.307743 2.176343 12.028005 4.829550 5.850025 7.576492 6.818734 5.015355 9.520101 0.000000 7.815742 5.022399 10.059309 2.695409 6.825659 5.517206 9.428113 3.448369 10.297073 2.183392 9.994434 3.920167 11.578422 1.096988 11.307993 3.448936 12.028166 2.176343 7.576531 6.818821 4.829653 5.850085 9.520454 5.015355 12.317715 0.000000 5.011285 8.306576 5.348660 9.362314 5.738185 7.204477 3.446386 9.833860 3.957599 10.145852 2.181225 10.876505 3.449330 11.452909 1.094390 12.098254 2.187816 12.346182 5.750365 5.358994 7.447479 7.733236 2.522479 10.827188 4.354022 11.856388 0.000000 8.306398 5.011283 9.361905 5.348662 7.204374 5.738078 9.833694 3.446386 10.145575 3.957599 10.876445 2.181225 11.452660 3.449330 12.098191 1.094390 12.346036 2.187816 7.447366 7.733191 5.750264 5.358827 10.827208 2.522479 11.856075 4.354021 12.935586 0.000000 5.764497 8.844180 4.619810 10.595053 6.361677 7.854764 3.917580 10.515299 3.450601 11.136912 3.433407 11.340381 2.165901 12.478472 2.180399 12.654942 1.096267 13.166215 5.943144 6.287438 8.399269 8.144135 4.349215 11.045888 2.493784 13.063265 2.521577 13.353170 0.000000 8.844154 5.764497 10.594815 4.619813 7.854744 6.361648 10.515281 3.917580 11.136790 3.450602 11.340465 3.433407 12.478373 2.165902 12.655021 2.180399 13.166211 1.096267 8.399227 8.144148 5.943128 6.287376 11.046052 4.349215 13.063104 2.493784 13.353312 2.521576 14.212861 0.000000 4.081280 6.456848 1.015792 8.914264 4.479126 5.385606 3.376386 7.836930 2.100592 8.855686 4.564611 8.152019 2.676212 10.006960 4.856520 9.392243 4.074650 10.239446 3.731575 5.231223 6.232426 5.039072 5.507811 7.582226 2.483131 10.844335 5.936923 9.814113 4.782241 11.226459 0.000000 2.573076 5.267965 1.020864 7.448367 3.157571 3.888623 2.630396 6.474797 2.078897 7.385007 4.031028 6.860505 3.362199 8.486549 4.818109 8.038068 4.537181 8.768561 2.717079 4.070849 4.627048 3.494341 4.725567 6.443585 3.702009 9.278211 5.895878 8.533889 5.491437 9.735093 1.760723 0.000000 6.457172 4.081285 8.914317 1.015792 5.385788 4.479289 7.837239 3.376388 8.855863 2.100593 8.152447 4.564613 10.007153 2.676214 9.392647 4.856523 10.239744 4.074653 6.232541 5.039244 3.731804 5.231385 7.582768 5.507812 10.844457 2.483134 9.814584 5.936925 11.226752 4.782245 9.788138 8.290470 0.000000 5.268307 2.573083 7.448398 1.020865 3.888847 3.157785 6.475115 2.630398 7.385175 2.078897 6.860948 4.031027 8.486731 3.362199 8.038476 4.818107 8.768855 4.537180 4.627187 3.494564 2.717367 4.071044 6.444151 4.725566 9.278314 3.702010 8.534363 5.895876 9.735378 5.491437 8.290442 6.917801 1.760724 0.000000 C14H16N2S2 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 0 260.29319999999984 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:34SSNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9825245 0.1151985 0.1102621 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= 11026 NPrTT= 54380 LenC2= 8939 LenP2D= 27394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.29D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1447.35996816447 -1447.44123109338 -0.081262928909 -1447.65871164397 -0.217480550587 -1447.65580190834 0.002909735633 -1447.67982392814 -0.024022019798 -1447.68421454083 -0.004390612692 -1447.68428578784 -0.000071247016 -1447.68429862616 -0.000012838319 -1447.68449848964 -0.000199863481 -1447.68449866547 -0.000000175828 -1447.68449900346 -0.000000337987 -1447.68449922641 -0.000000222949 -1447.68449923216 -0.000000005751 -1447.68449923242 -0.000000000257 -1447.68449923255 -0.000000000132 -1447.68449923251 0.000000000036 -1447.68449923 16 1.442049105062e+03 -6.198198808212e+03 1.912579700790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789277. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 5.04D+02 8.49D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 7.60D+01 1.48D+00. 102 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 4.59D-01 8.50D-02. 102 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.16D-04 9.82D-04. 72 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.46D-08 1.77D-05. 7 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 2.96D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 9.86D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.899 -15.185 200.834 -34.183 -1.495 122.466 470.764 -41.773 436.740 -83.419 -7.213 229.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1964S 2017-06-20T03:12:18.000+02:00 -88.08255 -88.08255 -14.00671 -14.00671 -9.95527 -9.95527 -9.93087 -9.93077 -9.92613 -9.92613 -9.90556 -9.90556 -9.90520 -9.90520 -9.90152 -9.90152 -9.89482 -9.89482 -7.68333 -7.68332 -5.70662 -5.70661 -5.70203 -5.70202 -5.69228 -5.69227 -0.84440 -0.84430 -0.76418 -0.76241 -0.74170 -0.70926 -0.68170 -0.66206 -0.65988 -0.63939 -0.60220 -0.55442 -0.55219 -0.54748 -0.52679 -0.52407 -0.47447 -0.47388 -0.46890 -0.46592 -0.42822 -0.42095 -0.41907 -0.39043 -0.38765 -0.38613 -0.38306 -0.37898 -0.37457 -0.35324 -0.34661 -0.33989 -0.33350 -0.32526 -0.31398 -0.31249 -0.29756 -0.28218 -0.28015 -0.27166 -0.27097 -0.22504 -0.21955 -0.20358 -0.19762 -0.17504 -0.17368 -0.04729 -0.03980 -0.02135 -0.02022 0.00022 0.00422 0.03292 0.05928 0.06402 0.06575 0.09682 0.09953 0.10949 0.11129 0.11561 0.12862 0.12956 0.13610 0.13676 0.14106 0.14347 0.15547 0.15571 0.16288 0.16724 0.18817 0.19157 0.20644 0.20751 0.21597 0.22098 0.23413 0.23798 0.25123 0.25507 0.25799 0.27950 0.28118 0.28533 0.28973 0.29278 0.29644 0.32267 0.32890 0.33947 0.34205 0.35143 0.35649 0.35696 0.36326 0.36753 0.36806 0.37167 0.37334 0.37460 0.38894 0.39088 0.39824 0.39837 0.40766 0.41188 0.42350 0.42360 0.42862 0.42957 0.43657 0.44752 0.44785 0.45772 0.46421 0.47581 0.50276 0.50509 0.50726 0.52840 0.53711 0.54025 0.56825 0.58800 0.60215 0.61394 0.61650 0.61965 0.62373 0.62442 0.65090 0.65834 0.68816 0.69297 0.72346 0.73471 0.73788 0.74338 0.76801 0.79384 0.81844 0.83373 0.85028 0.86086 0.90434 0.90619 0.91972 0.92340 0.93453 0.94965 0.97926 0.98261 1.00393 1.01880 1.03081 1.03255 1.04896 1.09813 1.10492 1.11723 1.12474 1.13219 1.13459 1.16625 1.19157 1.19490 1.19845 1.27664 1.28078 1.31995 1.41534 1.41884 1.48080 1.48533 5.14569 5.15504 5.18375 5.19450 5.25956 5.26682 7.47199 7.49403 22.28535 22.30370 22.50761 22.54340 22.54662 22.57809 22.57822 22.62871 22.65315 22.65733 22.67115 22.67132 22.77761 22.77777 31.50063 31.50132 191.71935 191.74999 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 S S N N 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 0.142350 0.142349 -0.676321 -0.676317 -0.610462 -0.610449 -0.351519 -0.351520 0.498698 0.498685 -0.230226 -0.230216 -0.390543 -0.390542 -0.266671 -0.266672 -0.198557 -0.198557 0.280576 0.271213 0.280577 0.271209 0.247151 0.247151 0.217798 0.217798 0.227782 0.227782 0.222257 0.222256 0.302354 0.314118 0.302353 0.314117 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 S S N N C C C C C C C C C C C C C C 0.142350 0.142349 -0.059849 -0.059848 -0.058673 -0.058664 -0.351519 -0.351520 0.498698 0.498685 0.016925 0.016934 -0.172745 -0.172743 -0.038890 -0.038890 0.023700 0.023700 0.00000 -7.27837003e-05 -3.12157860e-06 -8.92892486e-05 3.05898712e+02 -1.51850842e+01 2.00834128e+02 -3.41828420e+01 -1.49463460e+00 1.22466491e+02 -6.0763 -0.0028 -0.0025 0.0011 4.7609 15.3276 15.8966 24.9128 29.2906 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8965 24.9128 28.7424 33.7057 54.3022 70.5248 99.2745 149.7847 150.7386 216.3199 217.9313 254.1939 254.9479 279.5574 298.5319 371.6062 374.8172 392.9005 394.0512 447.1892 448.5688 454.0433 465.0848 538.7435 540.1256 547.5092 548.5369 561.1263 561.8837 624.6005 661.3052 662.5176 710.9823 730.5360 742.7311 754.0758 754.1986 773.5715 827.8521 827.9664 846.9613 847.0783 940.2306 940.3445 950.0696 970.5161 970.5240 1000.4193 1000.5295 1035.8875 1036.0727 1042.5274 1043.6433 1058.3278 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