Gaussian 09 GINC-KIMIK2024 CBGUSER 000167900 EM64L-G09RevD.01 9-Sep-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 106.12519999999999 0 1 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(3,4)/rA:18SNCCCCCHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s1;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30054.inp" -scrdir="/scratch/" chk=000167900.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000167900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 5 6 3 4 5 4 8 9 10 11 12 13 7 14 15 16 17 18 1.8167 1.8105 1.4569 1.457 1.4547 1.5008 1.0819 1.0823 1.0819 1.0824 1.0974 1.0967 1.517 1.0944 1.0939 1.0954 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 4 2 2 4 4 8 2 2 3 3 10 1 1 1 2 2 12 1 1 1 7 7 14 6 6 6 16 16 17 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 5 5 8 9 8 9 9 10 11 10 11 11 2 12 13 12 13 13 7 14 15 14 15 15 16 17 18 17 18 18 99.3531 110.7593 110.7106 115.6464 118.7228 117.901 118.3894 115.4953 119.9344 115.4647 118.5323 117.7796 114.8841 112.5723 107.7666 105.4544 115.3027 108.9305 106.1809 110.5633 109.3182 109.9168 109.69 108.7009 108.6208 111.5636 111.5444 109.9077 108.5531 107.5645 107.5424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 5 5 5 5 3 3 3 4 4 4 8 8 9 9 1 1 1 14 14 14 15 15 15 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 5 5 5 6 6 6 3 3 4 4 5 5 5 5 5 5 4 4 4 4 7 7 7 7 7 7 7 7 7 2 12 13 7 14 15 8 9 10 11 1 12 13 1 12 13 10 11 10 11 16 17 18 16 17 18 16 17 18 -62.8591 65.4012 178.4921 179.9994 -59.1476 59.989 148.4035 4.5438 -4.0911 -148.3855 -177.6912 58.1115 -61.0983 115.4754 -8.7218 -127.9317 -145.7029 0.1657 1.4166 147.2852 -60.8172 60.7739 179.9584 178.5513 -59.8577 59.3269 59.9201 -178.4888 -59.3043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 2346 NPrTT= 11205 LenC2= 2273 LenP2D= 7905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.81D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00295 0.00536 0.00600 0.02494 0.03652 0.04439 0.04549 0.04888 0.05189 0.05537 0.05645 0.05733 0.06429 0.07223 0.10426 0.10917 0.12260 0.12301 0.13547 0.14190 0.15228 0.15884 0.16035 0.16101 0.16705 0.18543 0.19604 0.22354 0.22931 0.24062 0.25489 0.29510 0.30692 0.33330 0.33571 0.34111 0.34205 0.34233 0.34275 0.34334 0.34446 0.34903 0.35721 0.35744 0.35804 0.36179 0.39172 RFO step: Lambda=-1.01218000D-07. 1 2 3 0.00210288 0.00000280 0.00000000 0.00000196 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.55975 3.58887 2.86650 2.84896 2.79611 2.87506 2.06713 2.07816 2.07871 2.06797 2.10865 2.08466 2.90221 2.08905 2.08321 2.08759 2.08704 2.08998 1.74807 2.00840 2.03233 2.00744 2.06633 2.10327 2.04183 2.00903 2.06647 2.01115 2.03934 2.09857 2.00776 1.97397 1.87546 1.82052 1.98975 1.89196 1.90383 1.90262 1.88238 1.88861 1.94018 1.94046 1.90795 1.93952 1.94114 1.92309 1.88741 1.88258 1.88820 -1.31600 0.89548 2.91506 -2.99120 -0.88270 1.17944 2.45254 -0.02024 -0.02026 -2.49637 2.87161 0.72211 -1.40175 1.68667 -0.46284 -2.58670 -2.58729 -0.01170 0.00484 2.58043 -1.04766 1.05610 -3.13333 -3.12037 -1.01661 1.07714 1.03290 3.13666 -1.05277 -0.00002 -0.00001 0.00005 0.00012 0.00012 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00013 0.00023 0.00012 0.00001 0.00005 0.00005 0.00008 0.00003 0.00001 -0.00005 0.00013 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00015 0.00005 0.00013 -0.00010 0.00003 0.00015 0.00001 -0.00009 -0.00010 -0.00022 0.00003 0.00022 0.00001 -0.00009 0.00012 0.00018 -0.00015 -0.00030 0.00028 -0.00002 0.00002 -0.00001 -0.00004 0.00012 -0.00008 -0.00008 -0.00014 0.00002 0.00001 0.00010 0.00010 -0.00099 -0.00115 -0.00069 0.00058 0.00054 0.00046 -0.00036 -0.00009 -0.00011 0.00033 -0.00011 -0.00008 -0.00013 -0.00009 -0.00006 -0.00010 -0.00029 0.00021 -0.00018 0.00032 0.00010 -0.00004 0.00001 0.00011 -0.00003 0.00002 0.00015 0.00001 0.00006 -0.00016 0.00001 0.00009 0.00028 0.00028 -0.00012 -0.00002 0.00001 -0.00005 -0.00004 -0.00006 0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00005 -0.00003 -0.00004 -0.00007 0.00011 0.00001 0.00010 -0.00012 -0.00009 0.00001 0.00021 -0.00015 -0.00015 0.00007 -0.00016 -0.00019 0.00005 0.00010 0.00009 0.00013 0.00007 -0.00014 0.00004 0.00003 0.00000 0.00001 0.00005 -0.00010 -0.00007 0.00003 -0.00002 0.00012 -0.00179 -0.00193 -0.00184 -0.00010 -0.00011 -0.00015 0.00000 0.00000 0.00013 -0.00033 -0.00150 -0.00118 -0.00148 -0.00132 -0.00101 -0.00130 0.00023 -0.00019 -0.00002 -0.00044 0.00015 0.00015 0.00019 0.00026 0.00027 0.00030 0.00024 0.00024 0.00027 -0.00017 -0.00006 0.00022 0.00052 0.00041 -0.00010 0.00003 0.00006 0.00003 -0.00001 -0.00005 -0.00003 0.00015 0.00006 0.00001 0.00001 -0.00001 -0.00005 -0.00017 0.00001 0.00006 0.00001 0.00004 0.00025 -0.00011 -0.00019 -0.00008 -0.00001 -0.00012 0.00007 0.00008 -0.00025 -0.00007 0.00023 -0.00005 -0.00021 0.00041 0.00005 -0.00011 0.00003 -0.00001 0.00011 -0.00007 -0.00003 -0.00023 -0.00005 0.00003 0.00008 0.00021 -0.00278 -0.00308 -0.00253 0.00049 0.00043 0.00031 -0.00036 -0.00009 0.00002 0.00000 -0.00161 -0.00126 -0.00160 -0.00141 -0.00106 -0.00141 -0.00006 0.00002 -0.00020 -0.00012 0.00025 0.00012 0.00020 0.00037 0.00023 0.00032 0.00038 0.00025 0.00033 3.55958 3.58881 2.86672 2.84947 2.79652 2.87496 2.06716 2.07822 2.07874 2.06796 2.10860 2.08463 2.90235 2.08911 2.08322 2.08760 2.08703 2.08993 1.74790 2.00841 2.03239 2.00745 2.06637 2.10353 2.04172 2.00885 2.06639 2.01114 2.03922 2.09864 2.00784 1.97372 1.87539 1.82075 1.98970 1.89175 1.90424 1.90267 1.88227 1.88863 1.94017 1.94057 1.90788 1.93949 1.94090 1.92304 1.88745 1.88266 1.88842 -1.31878 0.89240 2.91252 -2.99071 -0.88227 1.17974 2.45218 -0.02034 -0.02024 -2.49636 2.87000 0.72084 -1.40336 1.68526 -0.46390 -2.58810 -2.58735 -0.01168 0.00464 2.58031 -1.04740 1.05621 -3.13313 -3.12000 -1.01638 1.07746 1.03329 3.13691 -1.05244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000025 0.006458 0.002103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.530354e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 5 6 3 4 5 4 8 9 10 11 12 13 7 14 15 16 17 18 1.8837 1.8991 1.5169 1.5076 1.4796 1.5214 1.0939 1.0997 1.1 1.0943 1.1159 1.1032 1.5358 1.1055 1.1024 1.1047 1.1044 1.106 -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 = 0.0|-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 5 3 4 2 2 4 4 8 2 2 3 3 10 1 1 1 2 2 12 1 1 1 7 7 14 6 6 6 16 16 17 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 5 5 8 9 8 9 9 10 11 10 11 11 2 12 13 12 13 13 7 14 15 14 15 15 16 17 18 17 18 18 100.157 115.0726 116.4438 115.0179 118.3919 120.5088 116.9881 115.1091 118.4002 115.2305 116.8455 120.2391 115.0362 113.1002 107.4561 104.3081 114.0042 108.4013 109.0815 109.0122 107.8525 108.2091 111.164 111.1801 109.3174 111.1264 111.219 110.1851 108.1407 107.8637 108.1861 -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 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 6 6 6 5 5 5 5 5 5 5 3 3 3 4 4 4 8 8 9 9 1 1 1 14 14 14 15 15 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 5 5 5 6 6 6 3 3 4 4 5 5 5 5 5 5 4 4 4 4 7 7 7 7 7 7 7 7 2 12 13 7 14 15 8 9 10 11 1 12 13 1 12 13 10 11 10 11 16 17 18 16 17 18 16 17 -75.4013 51.3072 167.0204 -171.3829 -50.5748 67.5768 140.5201 -1.1599 -1.1609 -143.0313 164.5312 41.3736 -80.3145 96.6388 -26.5188 -148.2069 -148.241 -0.6706 0.2776 147.8479 -60.0262 60.51 -179.5266 -178.7839 -58.2477 61.7157 59.1811 179.7173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 106.12519999999999 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(3,4)/rA:18SNCCCCCHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s1;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.728694 0.000000 4.044535 1.456934 0.000000 3.708507 1.456973 1.500815 0.000000 1.816739 1.454745 2.396122 2.395451 0.000000 1.810455 3.151484 4.466497 3.514779 2.765389 0.000000 2.740111 4.568298 5.937918 4.977692 4.157465 1.516961 0.000000 4.833503 2.158145 1.081890 2.223185 3.319532 5.247222 6.656293 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H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74101 1.22740 0.97691 1.00900 1.07142 0.84075 1.79145 1.79493 1.81102 0.21198 0.21155 0.20915 0.61176 0.65531 0.85913 0.34860 0.46666 0.90414 1.15977 0.83029 0.87959 0.78678 0.90538 0.91246 1.12063 0.06737 0.04487 0.31094 1.17420 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AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(3,4)/rA:18SNCCCCCHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s1;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.815123 0.000000 4.203221 1.516884 0.000000 3.703743 1.507603 1.521417 0.000000 1.883741 1.479639 2.528340 2.539479 0.000000 1.899149 3.449601 4.607951 3.548201 2.901207 0.000000 2.804589 4.895610 6.125901 5.027723 4.281617 1.535782 0.000000 5.011104 2.213804 1.093877 2.280581 3.409309 5.522889 7.007727 0.000000 4.526731 2.257589 1.099714 2.245579 2.692847 4.936212 6.465260 1.851179 0.000000 3.740086 2.249538 2.244158 1.100007 2.713422 3.175852 4.643682 3.169736 2.517226 0.000000 4.285201 2.208370 2.277978 1.094320 3.429774 3.952474 5.293603 2.627881 3.167955 1.851052 0.000000 2.460627 2.185811 2.731768 2.680387 1.115851 2.942698 4.347390 3.768925 2.519764 2.429139 3.708485 0.000000 2.406774 2.106373 2.933215 3.400874 1.103156 3.839023 5.085864 3.622130 2.955682 3.695997 4.276834 1.807460 0.000000 2.473075 3.645969 4.527069 3.538930 2.945052 1.105478 2.192403 5.547192 4.628164 2.871734 4.127804 2.562038 3.901091 0.000000 2.475977 3.155031 4.248454 2.967843 3.112598 1.102387 2.190267 5.061231 4.764532 2.724977 3.112732 3.282017 4.140778 1.801003 0.000000 2.992155 5.120082 6.474650 5.389183 4.655479 2.191344 1.104703 7.245739 6.955522 5.206665 5.508486 4.959633 5.379518 3.113192 2.544104 0.000000 2.997970 5.437985 6.661853 5.721426 4.551441 2.192292 1.104416 7.593563 6.865749 5.282675 6.134507 4.522327 5.206144 2.540893 3.111229 1.788808 0.000000 3.802742 5.557045 6.653899 5.408307 5.074425 2.180358 1.105969 7.545470 6.982929 4.891496 5.571339 5.002899 5.971909 2.548025 2.537693 1.786925 1.790347 0.000000 4.4590434 1.0886206 0.9279546 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11205 LenC2= 2259 LenP2D= 7799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 5.17D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -649.282442369218 -649.326858748957 -0.044416379739 -649.425238794640 -0.098380045683 -649.426774558449 -0.001535763809 -649.429735634520 -0.002961076071 -649.429812757588 -0.000077123068 -649.429820199838 -0.000007442250 -649.429820700694 -0.000000500856 -649.429911808441 -0.000091107747 -649.429911882488 -0.000000074047 -649.429911863793 0.000000018695 -649.429911897224 -0.000000033431 -649.429911897553 -0.000000000329 -649.429911897580 -0.000000000028 -649.429911897574 0.000000000006 -649.429911898 15 6.477575320844e+02 -2.284125179583e+03 6.100150192607e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13736154. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.43312536e-01 6.30455877e-01 7.80316152e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.014973409 -0.030500027 -0.010187891 -0.024743981 -0.014142671 -0.009982100 0.030103642 0.006133045 -0.000410010 0.010966571 0.032626227 0.001032478 -0.000439079 -0.023075412 -0.001031914 -0.004949653 0.021657979 0.002348678 -0.006669608 0.000160070 0.000026449 0.006714830 -0.001419459 -0.005959864 0.004385865 -0.005556717 0.007905589 -0.003860206 0.000269678 0.009803450 -0.000564234 0.008600316 -0.002687498 0.003096989 0.006540348 0.009244826 -0.000334011 -0.006244646 -0.002603457 0.002329810 0.002811856 0.007555630 0.006104106 0.002561534 -0.003168451 -0.001027414 -0.002412063 -0.005495626 -0.003857785 -0.004477091 0.002766202 -0.002282435 0.006467032 0.000843509 0.032626227 0.010715628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -649.443337654488 -649.443367876130 -0.000030221641 -649.443367638425 0.000000237704 -649.443368279127 -0.000000640702 -649.443368292353 -0.000000013226 -649.443368295833 -0.000000003479 -649.443368295892 -0.000000000060 -649.443368295910 -0.000000000018 -649.443368295908 0.000000000002 -649.443368296 9 6.470739588144e+02 -2.262392681660e+03 5.996160400646e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13735112. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 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 O O O O O O O O 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 -88.065516 -14.007335 -9.948602 -9.929998 -9.929651 -9.921741 -9.891769 -7.666482 -5.689989 -5.685294 -5.675149 -0.885217 -0.728067 -0.683989 -0.610623 -0.560273 -0.547589 -0.518696 -0.448754 -0.436158 -0.403910 -0.392953 -0.388884 -0.339448 -0.335479 -0.329944 -0.313351 -0.301931 -0.277245 -0.261909 -0.189413 -0.182873 0.009864 0.030871 0.055974 0.065442 0.086261 0.091154 0.105506 0.117418 0.136322 0.155618 0.167824 0.168433 0.174374 0.177409 0.195739 0.198215 0.222297 0.239334 0.253622 0.270325 0.276618 0.294911 0.296069 0.307067 0.312071 0.324927 0.340274 0.364191 0.376324 0.397989 0.422346 0.460725 0.480033 0.553122 0.574551 0.608740 0.634008 0.683257 0.747519 0.767244 0.826529 0.862432 0.895929 0.902413 0.950906 0.973109 1.039309 1.071102 1.082096 1.097484 1.105345 1.126142 1.170825 1.205332 1.216576 1.276127 1.442607 5.157356 5.165723 5.265296 7.389593 22.441600 22.499526 22.555667 22.590270 22.634657 31.490566 191.625161 121.096289 22.048740 15.958539 15.957949 15.957103 15.958524 15.957495 18.392710 17.452672 17.460067 17.473616 1.732103 1.656381 1.483409 1.881809 1.378381 1.483514 1.621980 1.099507 1.163731 0.944713 1.111242 1.140400 1.095270 1.166224 1.444468 1.059676 1.431393 1.570318 1.779812 1.712899 1.866045 1.820459 2.235947 1.418153 1.500999 1.244013 1.266546 1.132001 1.221587 1.203927 1.223536 1.290931 1.121304 0.974299 1.108567 1.134112 1.200016 1.119591 1.293306 1.580467 1.368360 1.314823 1.400282 1.172991 1.530255 1.169460 1.619519 1.999048 2.479816 2.625574 1.721670 2.297704 2.089233 2.092232 2.092971 2.514659 2.507182 2.410417 2.362923 2.331767 2.265713 2.647865 2.800120 3.057057 3.059688 3.041917 2.854466 2.823540 2.537558 2.590224 2.575923 2.631734 2.664999 2.605692 2.606687 2.742266 2.609932 4.088386 13.853553 13.876625 13.877756 29.706612 57.404659 57.406338 57.400531 57.378594 57.379946 80.073212 495.141826 6.470739588144D+02 PT445.200S Sat Sep 9 04:06:26 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N C C C C C H H H H H H H H H H H 0.257810 -0.018068 -0.426293 -0.452054 -0.730783 -0.620644 -0.666808 0.248933 0.226130 0.228762 0.250916 0.233114 0.277805 0.239370 0.272629 0.233604 0.226758 0.218817 0.00000 -9.92174 -9.89177 -7.66648 -5.68999 -5.68529 -5.67515 -0.88522 -0.72807 -0.68399 -0.61062 -0.56027 -0.54759 -0.51870 -0.44875 -0.43616 -0.40391 -0.39295 -0.38888 -0.33945 -0.33548 -0.32994 -0.31335 -0.30193 -0.27725 -0.26191 -0.18941 -0.18287 0.00986 0.03087 0.05597 0.06544 0.08626 0.09115 0.10551 0.11742 0.13632 0.15562 0.16782 0.16843 0.17437 0.17741 0.19574 0.19822 0.22230 0.23933 0.25362 0.27032 0.27662 0.29491 0.29607 0.30707 0.31207 0.32493 0.34027 0.36419 0.37632 0.39799 0.42235 0.46073 0.48003 0.55312 0.57455 0.60874 0.63401 0.68326 0.74752 0.76724 0.82653 0.86243 0.89593 0.90241 0.95091 0.97311 1.03931 1.07110 1.08210 1.09748 1.10535 1.12614 1.17083 1.20533 1.21658 1.27613 1.44261 5.15736 5.16572 5.26530 7.38959 22.44160 22.49953 22.55567 22.59027 22.63466 31.49057 191.62516 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 O|O|O|O|O|O|O|O|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 -88.06552 -14.00734 -9.94860 -9.93000 -9.92965 -9.92174 -9.89177 -7.66648 -5.68999 -5.68529 -5.67515 -0.88522 -0.72807 -0.68399 -0.61062 -0.56027 -0.54759 -0.51870 -0.44875 -0.43616 -0.40391 -0.39295 -0.38888 -0.33945 -0.33548 -0.32994 -0.31335 -0.30193 -0.27725 -0.26191 -0.18941 -0.18287 0.00986 0.03087 0.05597 0.06544 0.08626 0.09115 0.10551 0.11742 0.13632 0.15562 0.16782 0.16843 0.17437 0.17741 0.19574 0.19822 0.22230 0.23933 0.25362 0.27032 0.27662 0.29491 0.29607 0.30707 0.31207 0.32493 0.34027 0.36419 0.37632 0.39799 0.42235 0.46073 0.48003 0.55312 0.57455 0.60874 0.63401 0.68326 0.74752 0.76724 0.82653 0.86243 0.89593 0.90241 0.95091 0.97311 1.03931 1.07110 1.08210 1.09748 1.10535 1.12614 1.17083 1.20533 1.21658 1.27613 1.44261 5.15736 5.16572 5.26530 7.38959 22.44160 22.49953 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-1.23631 -0.23043 -0.25569 -0.01149 -0.79583 1.85295 1.15712 -0.30327 0.71388 0.08687 0.05731 0.09909 0.21519 0.10220 0.01157 0.03493 0.24144 -0.09991 -0.03392 -0.09257 0.05057 0.01605 -0.11011 0.00104 -0.02066 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74106 1.22733 0.97781 1.00870 1.07591 0.85931 1.79136 1.79550 1.80802 0.21220 0.21182 0.20996 0.60650 0.65662 0.81593 0.40766 0.54116 0.85708 1.15989 0.83026 0.88016 0.81265 0.87839 0.88230 1.12441 0.07626 0.05480 0.35663 1.17431 0.81434 0.74957 0.59763 0.83585 0.87519 0.92725 0.10103 0.14078 0.19059 1.17431 0.81434 0.75033 0.59109 0.88682 0.82323 0.93158 0.13793 0.08653 0.20538 1.17441 0.81424 0.72724 0.79316 0.80555 0.91563 0.88382 0.14118 0.20078 0.21866 1.17435 0.81429 0.71960 0.75446 0.88414 0.82213 0.92318 0.09265 0.16457 0.23916 1.17424 0.81439 0.72362 0.68544 0.85243 0.92522 0.93039 0.10829 0.21967 0.21910 0.51415 0.24119 0.51179 0.27568 0.51254 0.27569 0.51466 0.23997 0.50766 0.27948 0.51029 0.21184 0.51125 0.25256 0.51268 0.22317 0.50847 0.25972 0.50864 0.26209 0.50882 0.27392 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N C C C C C H H H H H H H H H H H 0.196082 -0.055744 -0.406553 -0.401540 -0.674657 -0.588535 -0.652783 0.244657 0.212535 0.211764 0.245372 0.212860 0.277869 0.236192 0.264149 0.231800 0.229271 0.217260 0.00000 3.07104025e-01 7.03163708e-01 9.58674892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7806 1.7873 2.4367 3.1211 -47.5841 -51.1659 -53.9172 -3.1647 1.2701 -1.9203 3.3049 -0.2768 -3.0281 -3.1647 1.2701 -1.9203 31.8831 20.7225 14.9214 14.2441 11.1245 3.2516 8.7834 9.8730 1.6346 -3.1020 -1256.1194 -319.5436 -120.4644 -18.4161 -17.8621 -19.9976 -13.4373 -4.1419 -16.3592 -282.3709 -236.4093 -75.6302 -12.5599 -7.8665 -1.8516 0 -649.4433683 4.16E-9 4.023E-5 2.4571469,-0.2058123,-2.2513346,-2.3528836,0.9442797,-1.4277009 C01 [X(C5H11N1S1)] 0.307104 0.7031637 0.9586749 @ 0.000022760 0.000004457 -0.000010732 -0.000020701 -0.000067162 -0.000130871 0.000009849 0.000064127 -0.000014982 0.000030264 0.000127122 0.000028310 -0.000062385 -0.000104468 0.000138509 0.000005439 0.000005361 -0.000002855 -0.000058500 0.000013023 0.000006681 0.000014303 -0.000007739 0.000011857 0.000005419 0.000010245 0.000009051 0.000001780 -0.000010857 0.000001303 0.000004994 0.000000469 0.000001948 -0.000007566 0.000023947 -0.000030463 0.000002569 0.000009960 -0.000016855 0.000009772 -0.000009764 0.000014059 0.000007694 -0.000014718 0.000000583 0.000001087 -0.000014566 0.000001291 0.000018621 -0.000014283 0.000002226 0.000014601 -0.000015154 -0.000009060 106.12519999999999 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(3,4)/rA:18SNCCCCCHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s1;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000167900 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 106.12519999999999 0 1 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(3,4)/rA:18SNCCCCCHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s1;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30565.inp" -scrdir="/scratch/" chk=000167900-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000167900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 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 (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| 0.000281 0.000082 0.108363 0.039900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.254819e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 366.2593335160 100 224 100 32 32 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.12519999999999 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(3,4)/rA:18SNCCCCCHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s1;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.815123 0.000000 4.203220 1.516883 0.000000 3.703743 1.507604 1.521417 0.000000 1.883741 1.479639 2.528340 2.539479 0.000000 1.899148 3.449601 4.607950 3.548201 2.901207 0.000000 2.804589 4.895610 6.125901 5.027723 4.281616 1.535782 0.000000 5.011104 2.213804 1.093877 2.280581 3.409309 5.522889 7.007727 0.000000 4.526731 2.257588 1.099714 2.245580 2.692846 4.936212 6.465259 1.851179 0.000000 3.740086 2.249539 2.244158 1.100007 2.713422 3.175852 4.643682 3.169737 2.517227 0.000000 4.285200 2.208370 2.277978 1.094320 3.429774 3.952473 5.293602 2.627882 3.167955 1.851052 0.000000 2.460626 2.185810 2.731768 2.680387 1.115851 2.942697 4.347389 3.768925 2.519764 2.429139 3.708485 0.000000 2.406774 2.106373 2.933215 3.400875 1.103157 3.839022 5.085864 3.622130 2.955681 3.695997 4.276834 1.807460 0.000000 2.473075 3.645969 4.527068 3.538931 2.945052 1.105478 2.192403 5.547192 4.628164 2.871734 4.127804 2.562038 3.901091 0.000000 2.475977 3.155032 4.248454 2.967843 3.112598 1.102388 2.190267 5.061231 4.764532 2.724977 3.112732 3.282017 4.140779 1.801003 0.000000 2.992155 5.120082 6.474649 5.389183 4.655479 2.191344 1.104704 7.245738 6.955521 5.206665 5.508485 4.959633 5.379518 3.113192 2.544104 0.000000 2.997971 5.437985 6.661853 5.721426 4.551441 2.192292 1.104416 7.593563 6.865749 5.282675 6.134507 4.522327 5.206145 2.540893 3.111230 1.788809 0.000000 3.802742 5.557046 6.653899 5.408307 5.074425 2.180359 1.105969 7.545471 6.982929 4.891496 5.571339 5.002898 5.971909 2.548025 2.537693 1.786925 1.790347 0.000000 C5H11NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.12519999999999 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(3,4)/rA:18SNCCCCCHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s1;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 4.4590440 1.0886207 0.9279547 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= 2346 NPrTT= 11205 LenC2= 2259 LenP2D= 7799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 5.17D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -649.306983675612 -649.344473973237 -0.037490297626 -649.437122587351 -0.092648614114 -649.439442060346 -0.002319472995 -649.443252850499 -0.003810790152 -649.443343461229 -0.000090610730 -649.443357240621 -0.000013779392 -649.443358268856 -0.000001028235 -649.443369521805 -0.000011252949 -649.443369622469 -0.000000100664 -649.443369599966 0.000000022502 -649.443369635985 -0.000000036018 -649.443369636364 -0.000000000379 -649.443369636395 -0.000000000031 -649.443369636405 -0.000000000010 -649.443369636 15 6.470740121342e+02 -2.262392849068e+03 5.996161337812e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13735280. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13729170. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.82D-15 1.75D-09 XBig12= 1.05D+02 4.23D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.82D-15 1.75D-09 XBig12= 9.78D+00 5.84D-01. 54 vectors produced by pass 2 Test12= 3.82D-15 1.75D-09 XBig12= 5.91D-02 3.03D-02. 54 vectors produced by pass 3 Test12= 3.82D-15 1.75D-09 XBig12= 1.08D-05 3.41D-04. 23 vectors produced by pass 4 Test12= 3.82D-15 1.75D-09 XBig12= 3.02D-10 2.79D-06. 3 vectors produced by pass 5 Test12= 3.82D-15 1.75D-09 XBig12= 1.07D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 242 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.302 -4.947 74.821 2.701 0.274 57.082 148.645 -9.007 131.181 8.224 5.546 95.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT307.400S Sat Sep 9 04:07:49 2017 -88.06551 -14.00733 -9.94860 -9.93000 -9.92965 -9.92174 -9.89177 -7.66648 -5.68999 -5.68529 -5.67515 -0.88521 -0.72807 -0.68399 -0.61062 -0.56027 -0.54759 -0.51869 -0.44875 -0.43616 -0.40391 -0.39295 -0.38888 -0.33945 -0.33548 -0.32994 -0.31335 -0.30193 -0.27724 -0.26191 -0.18941 -0.18287 0.00987 0.03087 0.05598 0.06545 0.08626 0.09116 0.10551 0.11742 0.13632 0.15562 0.16782 0.16844 0.17437 0.17741 0.19574 0.19822 0.22230 0.23934 0.25363 0.27033 0.27662 0.29491 0.29607 0.30708 0.31208 0.32494 0.34028 0.36420 0.37633 0.39801 0.42235 0.46073 0.48003 0.55312 0.57455 0.60875 0.63401 0.68328 0.74753 0.76724 0.82653 0.86243 0.89593 0.90241 0.95091 0.97311 1.03931 1.07110 1.08210 1.09748 1.10535 1.12615 1.17083 1.20533 1.21659 1.27613 1.44259 5.15736 5.16572 5.26531 7.38960 22.44160 22.49953 22.55567 22.59028 22.63466 31.49057 191.62516 1-A. 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