Gaussian 09 GINC-KIMIK2101 CBGUSER 000005350 EM64L-G09RevD.01 14-Apr-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 166.20029999999997 0 1 AuxInfo=1/0/N:9,6,5,8,7,10,4,3,2,1/CRV:6.2,7.2,8.1,9.1,10.3/rA:21S3S1O1N2CCCCCC2HHHHHHHHHHH/rB:;s1;;;s5;s1s5;s4s6;s1;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11689.inp" -scrdir="/scratch/" chk=000005350.chk nprocshared=8 mem=21GB #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 000005350 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 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 0 0 0 2 0 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 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 1 1 1 2 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 3 7 9 10 8 10 6 7 11 12 8 13 14 15 16 17 18 19 20 21 1.4971 1.8187 1.8082 1.5927 1.4638 1.1749 1.5343 1.525 1.0976 1.0969 1.5254 1.0963 1.0971 1.095 1.0951 1.0982 1.0984 1.0924 1.0926 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 8 6 6 6 7 7 11 5 5 5 8 8 13 1 1 1 5 5 15 4 4 4 6 6 17 1 1 1 19 19 20 1 1 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 9 9 10 7 11 12 11 12 12 8 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 19 20 21 20 21 21 107.1467 107.6927 95.4564 114.914 112.9502 109.0872 109.8267 109.4733 108.8961 106.3963 112.3375 109.505 109.1385 109.0865 109.4639 107.1738 112.0383 107.7011 108.2971 110.014 110.2248 108.4589 109.8299 110.5142 110.7612 108.6064 109.3053 107.7679 109.5608 108.5521 110.0408 109.2555 110.0998 109.3044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 2 2 10 10 4 4 18 18 -1 -2 180.9319 estimate D2E/DX2|estimate D2E/DX2 180.5459 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 3 3 3 9 9 9 3 3 3 7 7 7 10 10 10 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 15 16 5 15 16 19 20 21 19 20 21 6 17 18 8 13 14 8 13 14 8 13 14 1 15 16 1 15 16 1 15 16 4 17 18 4 17 18 4 17 18 -69.036 169.8478 52.7447 -179.4601 59.4237 -57.6794 -172.8462 67.9178 -51.6599 -62.8879 177.8762 58.2984 -179.9576 60.236 -59.1238 179.8099 58.438 -58.5948 57.8306 -63.5413 179.4259 -58.4191 -179.791 63.1762 -178.7435 -58.9715 60.587 -56.9815 62.7905 -177.651 58.9628 178.7348 -61.7067 60.5425 -178.495 -61.1654 -177.8464 -56.8838 60.4457 -60.8668 60.0957 177.4252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 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 21 21 21 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= 4095 NPrTT= 19547 LenC2= 3611 LenP2D= 11813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.65D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00202 0.00260 0.00313 0.00377 0.00416 0.01117 0.03567 0.03650 0.04543 0.04699 0.04766 0.04836 0.04857 0.05021 0.05910 0.07414 0.07472 0.07944 0.08191 0.08431 0.09015 0.11299 0.11557 0.11998 0.12161 0.12202 0.12343 0.13998 0.15170 0.15870 0.16069 0.20288 0.21921 0.21957 0.22229 0.22525 0.23731 0.24948 0.29185 0.29875 0.30232 0.33780 0.33880 0.33972 0.34006 0.34085 0.34098 0.34261 0.34421 0.34525 0.34568 0.35104 0.36001 0.48812 0.53053 1.36922 RFO step: Lambda=-1.13432360D-07. 1 2 3 0.00249009 0.00001842 0.00000000 0.00000640 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.16783 3.71603 3.64286 3.08737 2.70525 2.28086 2.92167 2.88996 2.09508 2.09353 2.92828 2.09441 2.09173 2.08612 2.08658 2.09558 2.09642 2.08139 2.07762 2.07911 1.80204 1.81499 1.67458 2.93927 1.94831 1.91078 1.92385 1.92276 1.88871 1.86764 1.97017 1.92700 1.92139 1.86989 1.90020 1.87191 1.88225 1.84269 1.83946 1.99667 1.95747 1.93375 1.96644 1.90183 1.90214 1.90891 1.91081 1.87127 1.91565 1.85217 1.85006 1.94334 1.96154 1.93542 3.16259 3.20859 -0.85063 -2.99222 1.24324 -2.69924 1.44235 -0.60537 -2.85723 1.32414 -0.73487 -1.01986 -3.12168 1.10250 2.91209 0.79015 -1.24653 3.13691 1.04451 -1.01899 1.00323 -1.08918 3.13051 -1.04669 -3.13910 1.08059 3.00421 -1.23486 0.98652 -1.15218 0.89193 3.11331 0.88414 2.92826 -1.13355 1.12315 -3.04212 -0.99650 -3.03509 -0.91716 1.12845 -1.01602 1.10190 -3.13567 0.00003 0.00010 -0.00001 0.00001 0.00006 0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 -0.00177 -0.00042 0.00023 0.00020 0.00018 -0.00010 0.00021 0.00005 0.00000 0.00001 0.00006 0.00004 0.00013 0.00009 0.00001 -0.00002 0.00008 0.00005 0.00008 0.00015 -0.00004 0.00003 0.00166 -0.00012 0.00013 -0.00012 0.00002 0.00003 0.00007 0.00009 0.00004 0.00008 -0.00015 -0.00004 -0.00003 0.00031 0.00023 0.00049 -0.00031 -0.00031 -0.00027 -0.00007 -0.00018 -0.00028 0.00021 0.00017 0.00015 0.00043 0.00030 -0.00014 -0.00027 -0.00015 -0.00011 -0.00076 0.00038 -0.00316 -0.00310 -0.00311 -0.00316 -0.00309 -0.00311 0.00085 0.00076 0.00082 0.00101 0.00092 0.00098 -0.01156 -0.01165 -0.01158 -0.00011 -0.00001 -0.00005 -0.00014 -0.00004 -0.00008 -0.00024 -0.00013 -0.00017 0.00148 0.00179 0.00087 0.00157 0.00189 0.00097 0.00168 0.00200 0.00108 -0.00067 -0.00079 -0.00038 -0.00067 -0.00079 -0.00038 -0.00080 -0.00093 -0.00052 0.00019 -0.00011 -0.00007 -0.00006 0.00012 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00005 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00011 -0.00008 0.00004 -0.00057 0.00000 -0.00006 0.00007 -0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00006 0.00002 0.00004 -0.00001 0.00006 0.00002 -0.00004 -0.00004 0.00001 0.00000 0.00005 0.00004 0.00005 -0.00007 -0.00006 -0.00002 -0.00007 -0.00002 0.00005 0.00003 0.00001 0.00001 -0.00004 0.00113 -0.00015 -0.00014 -0.00013 -0.00005 -0.00005 -0.00003 -0.00010 -0.00008 -0.00010 -0.00022 -0.00019 -0.00021 -0.00660 -0.00657 -0.00660 -0.00041 -0.00045 -0.00040 -0.00036 -0.00040 -0.00035 -0.00033 -0.00037 -0.00032 -0.00011 -0.00007 -0.00010 -0.00019 -0.00015 -0.00018 -0.00020 -0.00016 -0.00020 -0.00014 -0.00010 -0.00020 -0.00012 -0.00008 -0.00018 -0.00010 -0.00006 -0.00016 0.00049 -0.00187 -0.00049 0.00017 0.00032 0.00018 -0.00011 0.00024 0.00003 -0.00001 -0.00004 0.00007 0.00002 0.00011 0.00007 0.00000 -0.00004 0.00006 0.00003 0.00006 0.00005 -0.00012 0.00008 0.00109 -0.00013 0.00007 -0.00005 0.00001 0.00005 0.00005 0.00011 0.00004 0.00002 -0.00013 -0.00001 -0.00004 0.00037 0.00025 0.00045 -0.00035 -0.00030 -0.00028 -0.00002 -0.00014 -0.00023 0.00014 0.00011 0.00013 0.00036 0.00028 -0.00009 -0.00025 -0.00014 -0.00011 -0.00080 0.00151 -0.00331 -0.00323 -0.00324 -0.00322 -0.00314 -0.00314 0.00074 0.00068 0.00072 0.00079 0.00073 0.00077 -0.01815 -0.01823 -0.01818 -0.00052 -0.00046 -0.00044 -0.00050 -0.00044 -0.00042 -0.00057 -0.00050 -0.00049 0.00137 0.00173 0.00077 0.00139 0.00174 0.00079 0.00148 0.00183 0.00088 -0.00081 -0.00089 -0.00059 -0.00078 -0.00087 -0.00056 -0.00090 -0.00099 -0.00068 3.16831 3.71415 3.64236 3.08754 2.70557 2.28104 2.92156 2.89020 2.09510 2.09352 2.92824 2.09448 2.09175 2.08623 2.08665 2.09558 2.09638 2.08146 2.07765 2.07917 1.80208 1.81488 1.67465 2.94036 1.94818 1.91085 1.92380 1.92277 1.88876 1.86768 1.97028 1.92703 1.92141 1.86976 1.90020 1.87187 1.88262 1.84294 1.83990 1.99632 1.95717 1.93348 1.96642 1.90169 1.90192 1.90906 1.91092 1.87140 1.91600 1.85245 1.84997 1.94309 1.96140 1.93532 3.16178 3.21010 -0.85394 -2.99546 1.24000 -2.70246 1.43921 -0.60852 -2.85649 1.32482 -0.73415 -1.01907 -3.12095 1.10326 2.89394 0.77192 -1.26471 3.13639 1.04405 -1.01943 1.00272 -1.08962 3.13008 -1.04726 -3.13960 1.08010 3.00558 -1.23313 0.98730 -1.15080 0.89368 3.11410 0.88562 2.93009 -1.13267 1.12234 -3.04301 -0.99709 -3.03587 -0.91803 1.12789 -1.01692 1.10091 -3.13635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000017 0.006703 0.002495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.966475e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 3 7 9 10 8 10 6 7 11 12 8 13 14 15 16 17 18 19 20 21 1.6763 1.9664 1.9277 1.6338 1.4316 1.207 1.5461 1.5293 1.1087 1.1078 1.5496 1.1083 1.1069 1.1039 1.1042 1.1089 1.1094 1.1014 1.0994 1.1002 -DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 3 3 7 8 6 6 6 7 7 11 5 5 5 8 8 13 1 1 1 5 5 15 4 4 4 6 6 17 1 1 1 19 19 20 1 1 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 9 9 10 7 11 12 11 12 12 8 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 19 20 21 20 21 21 103.2492 103.9915 95.9462 168.408 111.6299 109.4797 110.2287 110.1659 108.215 107.0076 112.8825 110.4087 110.0876 107.1368 108.8736 107.2523 107.8451 105.5784 105.393 114.4009 112.1545 110.796 112.6688 108.9669 108.9847 109.3727 109.4811 107.2161 109.7586 106.1217 106.0009 111.345 112.388 110.8917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 2 10 4 18 -1 181.2028 -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 3 3 3 9 9 9 3 3 3 7 7 7 10 10 10 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 15 16 5 15 16 19 20 21 19 20 21 6 17 18 8 13 14 8 13 14 8 13 14 1 15 16 1 15 16 1 15 16 4 17 18 4 17 18 4 17 -48.7373 -171.4417 71.2323 -154.6549 82.6406 -34.6854 -163.7072 75.8677 -42.1048 -58.4339 -178.859 63.1685 166.8507 45.2722 -71.4207 179.732 59.8458 -58.384 57.4808 -62.4054 179.3648 -59.9707 -179.8569 61.9134 172.1286 -70.7521 56.5236 -66.0152 51.1041 178.3797 50.6574 167.7767 -64.9477 64.3516 -174.3004 -57.0953 -173.8976 -52.5497 64.6554 -58.2137 63.1342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74108 1.22729 0.97811 1.00562 1.13386 0.70092 1.79470 1.79430 1.80738 0.21013 0.21015 0.20824 0.67153 0.66160 0.83171 0.37150 0.18490 0.62260 0.74106 1.22733 0.97766 1.00883 1.09057 0.82107 1.79216 1.80069 1.80328 0.21296 0.21088 0.21032 0.60787 0.72251 0.75804 0.33277 0.72020 0.78472 1.13260 0.85915 0.95335 1.05878 1.19374 0.98984 1.19320 0.50563 0.34677 0.47491 1.15952 0.83053 0.88173 0.60370 1.04253 0.96184 1.01421 0.03576 0.07538 0.24736 1.17423 0.81425 0.72197 0.61168 0.84431 0.92054 0.92131 0.01931 0.16332 0.14593 1.17426 0.81419 0.72780 0.60431 0.85556 0.89752 0.92483 0.03602 0.15067 0.18791 1.17424 0.81407 0.71711 0.76036 0.88120 0.88666 0.93270 0.09763 0.15469 0.28870 1.17430 0.81419 0.73723 0.65466 0.92266 0.79424 0.93097 0.11781 0.09255 0.20862 1.17417 0.81423 0.72726 0.77969 0.88881 0.93168 0.93942 0.17655 0.18842 0.22627 1.17457 0.81379 0.82013 0.51765 0.98301 0.79346 0.80128 0.10818 0.18131 0.22419 0.51669 0.28140 0.51105 0.21701 0.51726 0.28675 0.51570 0.26318 0.51203 0.25467 0.50994 0.21291 0.51704 0.23432 0.51619 0.24797 0.50720 0.25417 0.50672 0.22024 0.50548 0.22441 -1.8480 6.3328 1.1655 6.6991 -76.2979 -81.4517 -75.1365 -6.5915 -0.7589 -1.1493 1.3308 -3.8230 2.4922 -6.5915 -0.7589 -1.1493 -117.4836 40.1566 -15.7302 17.3688 52.2520 2.9033 -5.5926 8.6806 -0.7605 5.1740 -4719.9312 -529.6230 -151.4112 59.3109 -22.8183 32.1887 10.3723 5.7097 10.2794 -937.4855 -836.7102 -110.5983 -6.0473 -18.6548 24.8170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.20029999999997 AuxInfo=1/0/N:9,6,5,8,7,10,4,3,2,1/CRV:6.2,7.2,8.1,9.1,10.3/rA:21S3S1O1N2CCCCCC2HHHHHHHHHHH/rB:;s1;;;s5;s1s5;s4s6;s1;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.353411 0.000000 1.676342 6.251228 0.000000 5.632692 2.840374 5.123882 0.000000 2.837035 5.433328 3.097878 3.073837 0.000000 4.266006 5.196091 4.495661 2.482026 1.546080 0.000000 1.966436 6.699636 2.861465 4.473241 1.529302 2.544058 0.000000 5.403492 4.255898 5.334190 1.431557 2.579676 1.549582 3.933825 0.000000 1.927716 8.554893 2.844086 6.930371 4.216914 5.346812 2.892811 6.698300 0.000000 6.281360 1.633767 5.471564 1.206980 4.012066 3.618029 5.362444 2.625146 7.551491 0.000000 3.053495 5.786392 3.452964 3.421850 1.108666 2.182363 2.176444 2.805045 4.713204 4.365340 0.000000 2.873172 4.665213 2.500172 2.773756 1.107848 2.191385 2.150645 2.835981 4.276964 3.435970 1.781848 0.000000 4.654845 6.195124 5.218173 3.397571 2.194035 1.108312 2.801397 2.154449 5.636057 4.583330 2.542851 3.111472 0.000000 4.542983 5.150217 4.644674 2.726332 2.188866 1.106897 2.784270 2.176261 5.283819 3.693682 3.101220 2.544926 1.783608 0.000000 2.500300 7.600962 3.772538 5.168555 2.225380 2.941594 1.103929 4.362754 3.216997 6.170925 2.526891 3.102030 2.765052 3.303292 0.000000 2.497750 6.719013 3.109233 4.658448 2.198075 2.796099 1.104172 4.252556 2.738703 5.464707 3.110573 2.548535 3.133441 2.580177 1.817524 0.000000 6.355110 4.648900 6.354752 2.076303 3.525949 2.184251 4.722966 1.108933 7.513335 3.106025 3.788359 3.862674 2.429853 2.525663 5.028660 4.918935 0.000000 5.513237 4.696654 5.539982 2.076864 2.803269 2.185985 4.223291 1.109377 7.015175 3.137944 2.571402 3.154614 2.512430 3.093412 4.520883 4.784675 1.785689 0.000000 2.522853 9.232937 3.778378 7.354294 4.495946 5.467246 3.007680 6.920574 1.101427 8.101189 4.951219 4.803260 5.542598 5.419016 2.958145 2.864931 7.643633 7.219458 0.000000 2.470191 9.187431 3.143740 7.760312 5.096529 6.332842 3.874169 7.617262 1.099427 8.297201 5.485685 5.043103 6.658952 6.306667 4.187378 3.802753 8.485294 7.876028 1.817526 0.000000 2.468975 8.058058 2.856882 6.606267 4.213126 5.175573 3.000726 6.508876 1.100220 7.141256 4.925219 4.123596 5.587215 4.901716 3.552052 2.473552 7.272037 6.985095 1.829406 1.811608 0.000000 1.5194263 0.3226353 0.2778468 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= 131 131 131 131 131 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 19547 LenC2= 3645 LenP2D= 11800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.37D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1160.17388543461 -1159.43177846641 0.742106968203 -1160.18011919817 -0.748340731758 -1160.34619118686 -0.166071988693 -1160.52108257632 -0.174891389463 -1160.54394481025 -0.022862233928 -1160.55153090080 -0.007586090544 -1160.55214205461 -0.000611153811 -1160.55217175350 -0.000029698891 -1160.55217668201 -0.000004928517 -1160.55228489802 -0.000108216007 -1160.55228434711 0.000000550912 -1160.55228502195 -0.000000674843 -1160.55228505547 -0.000000033514 -1160.55228509346 -0.000000037995 -1160.55228509648 -0.000000003021 -1160.55228509664 -0.000000000160 -1160.55228509668 -0.000000000042 -1160.55228509668 0.000000000001 -1160.55228510 19 1.158024200798e+03 -4.044405327147e+03 1.074448203331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 2818572288 MDV= 2772496197 LenX= 2772496197 LenY= 2772476712 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.27043825e-01 2.49152872e+00 4.58527737e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018424133 0.086326597 0.109181660 0.021879462 -0.008396118 0.004143878 0.026719504 -0.130149519 -0.079910566 -0.090573061 0.038074195 -0.014992549 -0.001479110 -0.004358065 0.001462955 -0.006898557 -0.001780357 -0.000241050 0.025737720 0.028085217 -0.012060161 -0.032803017 0.023657798 -0.002513999 -0.029244694 0.015337076 -0.012383595 0.103809700 -0.056075636 0.010373708 0.000893308 -0.000331200 0.008231924 0.003315289 -0.005202537 -0.003108470 -0.000981194 0.007677852 0.002919325 0.000977515 0.000762723 -0.006648971 -0.003812348 0.005776031 0.003156410 -0.002052734 -0.001161556 -0.007976546 0.005707417 0.002256479 -0.002195932 0.001661876 -0.002517724 0.005869761 -0.002110739 0.005871549 0.002089765 -0.003371617 -0.003705778 0.001339331 0.001049411 -0.000147026 -0.006736877 0.130149519 0.034119481 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1160.61111000334 -1160.61112639745 -0.000016394111 -1160.61112254714 0.000003850307 -1160.61112699088 -0.000004443739 -1160.61112724698 -0.000000256102 -1160.61112725546 -0.000000008481 -1160.61112725577 -0.000000000304 -1160.61112725585 -0.000000000084 -1160.61112725586 -0.000000000003 -1160.61112726 9 1.156700067552e+03 -4.017731402072e+03 1.062217220886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 2818572288 MDV= 2772496197 LenX= 2772496197 LenY= 2772476712 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= 9591 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 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 -88.186381 -88.068172 -18.722037 -14.039338 -9.993891 -9.976753 -9.941423 -9.931868 -9.925755 -9.914967 -7.783050 -7.669788 -5.803515 -5.801982 -5.795715 -5.693897 -5.683125 -5.682889 -0.885595 -0.873060 -0.761147 -0.727674 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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 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74118 1.22714 0.98036 1.00471 1.13127 0.79032 1.79447 1.79316 1.80270 0.21071 0.21048 0.20990 0.65574 0.64226 0.75656 0.42184 0.30527 0.66363 0.74107 1.22733 0.97775 1.00908 1.08975 0.82687 1.80007 1.79252 1.80266 0.21119 0.21278 0.21070 0.71249 0.61327 0.74597 0.69757 0.42742 0.78706 1.13288 0.85901 0.97283 1.03814 1.11036 0.90033 1.23719 0.47417 0.36397 0.54237 1.15912 0.83116 0.84460 0.48431 1.04834 1.00626 1.04681 0.23024 -0.13661 0.25765 1.17425 0.81429 0.72230 0.62012 0.83249 0.92937 0.91098 0.01282 0.16551 0.13679 1.17431 0.81423 0.72730 0.61942 0.83570 0.90065 0.91719 0.02882 0.15562 0.18674 1.17441 0.81409 0.72144 0.77388 0.85213 0.84260 0.91886 0.12754 0.17800 0.25338 1.17430 0.81432 0.73446 0.64254 0.91217 0.78835 0.94283 0.11631 0.09594 0.19201 1.17433 0.81429 0.72921 0.79632 0.87354 0.94476 0.86381 0.19389 0.21758 0.19640 1.17458 0.81429 0.80191 0.61409 0.81372 0.92832 0.79432 0.21844 0.13609 0.20517 0.51162 0.28662 0.50172 0.22049 0.51211 0.28434 0.51141 0.26620 0.50945 0.24401 0.50824 0.22830 0.51052 0.24528 0.50961 0.25692 0.50449 0.25591 0.50474 0.22429 0.50221 0.21759 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S O N C C C C C C H H H H H H H H H H H 0.658300 0.114458 -0.631246 0.228113 -0.318912 -0.359975 -0.656336 -0.413235 -0.804122 -0.500949 0.201757 0.277791 0.203541 0.222392 0.246540 0.263455 0.244205 0.233464 0.239596 0.270965 0.280198 0.00000 -1.33726693e+00 3.01105444e+00 2.41176472e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3990 7.6533 0.6130 8.3966 -71.2602 -82.8674 -75.1081 1.3859 5.8484 0.3317 5.1517 -6.4555 1.3038 1.3859 5.8484 0.3317 -95.9142 84.4473 9.2549 11.0582 65.0920 8.0653 3.2095 22.5332 4.4168 -6.7444 -3685.7146 -949.6395 -267.7531 324.9728 260.7220 215.6454 -79.6550 217.3328 -88.9274 -842.4365 -707.6779 -203.3004 -38.0517 73.0461 83.2515 0 -1160.6111273 6.415E-9 6.861E-5 3.8301617,-4.7995134,0.9693516,1.0303808,4.3481215,0.2466008 C01 [X(C6H11N1O1S2)] -1.3372669 3.0110544 0.2411765 @ -0.000081464 -0.000032853 0.000041441 -0.000038495 -0.000038990 0.000001424 0.000014716 -0.000030907 -0.000007944 -0.000135544 -0.000191334 0.000306672 -0.000006370 0.000012317 -0.000005009 0.000019765 -0.000016736 -0.000006103 0.000084552 0.000083635 -0.000035333 0.000006165 0.000139742 -0.000109036 0.000010891 -0.000014340 0.000007131 0.000161302 0.000114041 -0.000210994 0.000006412 -0.000000519 -0.000007423 -0.000001268 -0.000015076 0.000002474 -0.000001413 0.000005077 0.000001321 -0.000004701 0.000002078 0.000002828 -0.000017930 -0.000021093 0.000009557 -0.000005125 0.000014605 0.000001720 0.000004901 -0.000009779 0.000004215 -0.000013334 -0.000010935 -0.000009049 0.000001827 0.000001021 0.000008017 -0.000002215 0.000003100 0.000002860 -0.000002671 0.000006944 0.000001231 166.20029999999997 AuxInfo=1/0/N:9,6,5,8,7,10,4,3,2,1/CRV:6.2,7.2,8.1,9.1,10.3/rA:21S3S1O1N2CCCCCC2HHHHHHHHHHH/rB:;s1;;;s5;s1s5;s4s6;s1;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000005350 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H11NOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.20029999999997 0 1 AuxInfo=1/0/N:9,6,5,8,7,10,4,3,2,1/CRV:6.2,7.2,8.1,9.1,10.3/rA:21S3S1O1N2CCCCCC2HHHHHHHHHHH/rB:;s1;;;s5;s1s5;s4s6;s1;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13196.inp" -scrdir="/scratch/" chk=000005350-Freq.chk nprocshared=8 mem=21GB #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 000005350 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 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 0 0 0 2 0 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 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| 0.000301 0.000075 0.173752 0.035190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.751918e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 638.2029710843 138 308 138 47 47 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 21 21 21 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 0 166.20029999999997 AuxInfo=1/0/N:9,6,5,8,7,10,4,3,2,1/CRV:6.2,7.2,8.1,9.1,10.3/rA:21S3S1O1N2CCCCCC2HHHHHHHHHHH/rB:;s1;;;s5;s1s5;s4s6;s1;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.353411 0.000000 1.676342 6.251228 0.000000 5.632693 2.840374 5.123882 0.000000 2.837035 5.433327 3.097878 3.073837 0.000000 4.266006 5.196091 4.495661 2.482027 1.546079 0.000000 1.966436 6.699636 2.861466 4.473240 1.529302 2.544057 0.000000 5.403493 4.255898 5.334191 1.431557 2.579676 1.549582 3.933825 0.000000 1.927715 8.554893 2.844086 6.930371 4.216914 5.346811 2.892811 6.698301 0.000000 6.281360 1.633767 5.471564 1.206979 4.012065 3.618029 5.362444 2.625146 7.551490 0.000000 3.053495 5.786393 3.452964 3.421850 1.108666 2.182363 2.176444 2.805045 4.713204 4.365340 0.000000 2.873172 4.665213 2.500172 2.773756 1.107848 2.191384 2.150645 2.835981 4.276964 3.435970 1.781848 0.000000 4.654844 6.195125 5.218172 3.397571 2.194035 1.108312 2.801396 2.154449 5.636056 4.583330 2.542851 3.111472 0.000000 4.542983 5.150218 4.644675 2.726332 2.188866 1.106897 2.784270 2.176262 5.283819 3.693682 3.101220 2.544926 1.783608 0.000000 2.500301 7.600962 3.772538 5.168555 2.225380 2.941593 1.103929 4.362754 3.216997 6.170924 2.526891 3.102030 2.765051 3.303291 0.000000 2.497750 6.719014 3.109234 4.658449 2.198075 2.796099 1.104172 4.252556 2.738703 5.464708 3.110574 2.548536 3.133441 2.580177 1.817524 0.000000 6.355110 4.648900 6.354752 2.076303 3.525949 2.184252 4.722966 1.108933 7.513335 3.106024 3.788359 3.862674 2.429854 2.525663 5.028660 4.918935 0.000000 5.513238 4.696654 5.539982 2.076864 2.803269 2.185986 4.223291 1.109378 7.015175 3.137944 2.571403 3.154614 2.512431 3.093412 4.520883 4.784676 1.785689 0.000000 2.522852 9.232937 3.778378 7.354294 4.495946 5.467245 3.007679 6.920574 1.101427 8.101189 4.951218 4.803260 5.542597 5.419016 2.958145 2.864931 7.643633 7.219458 0.000000 2.470191 9.187432 3.143741 7.760312 5.096530 6.332842 3.874170 7.617263 1.099427 8.297202 5.485686 5.043104 6.658952 6.306668 4.187378 3.802753 8.485294 7.876028 1.817526 0.000000 2.468975 8.058059 2.856882 6.606267 4.213126 5.175573 3.000726 6.508876 1.100219 7.141256 4.925219 4.123596 5.587215 4.901717 3.552052 2.473553 7.272037 6.985095 1.829406 1.811607 0.000000 C6H11NOS2 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 0 166.20029999999997 AuxInfo=1/0/N:9,6,5,8,7,10,4,3,2,1/CRV:6.2,7.2,8.1,9.1,10.3/rA:21S3S1O1N2CCCCCC2HHHHHHHHHHH/rB:;s1;;;s5;s1s5;s4s6;s1;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5194262 0.3226353 0.2778467 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= 4095 NPrTT= 19547 LenC2= 3645 LenP2D= 11800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.37D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1160.22862568695 -1159.31275907200 0.915866614947 -1160.10073218339 -0.787973111394 -1159.90520434240 0.195527840993 -1160.59755112373 -0.692346781332 -1160.60766086865 -0.010109744920 -1160.60671310354 0.000947765107 -1160.61088217365 -0.004169070101 -1160.61107244297 -0.000190269327 -1160.61108375144 -0.000011308467 -1160.61109250179 -0.000008750352 -1160.61109222642 0.000000275371 -1160.61109213099 0.000000095428 -1160.61109222046 -0.000000089462 -1160.61109231610 -0.000000095640 -1160.61109237506 -0.000000058968 -1160.61109237550 -0.000000000437 -1160.61109237564 -0.000000000141 -1160.61109237564 -0.000000000001 -1160.61109237565 -0.000000000005 -1160.61109238 20 1.156700228982e+03 -4.017731550418e+03 1.062217257976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419060. IVT= 77884 IEndB= 77884 NGot= 2818572288 MDV= 2772495969 LenX= 2772495969 LenY= 2772476484 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347516. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.48D-15 1.52D-09 XBig12= 2.27D+02 6.07D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.48D-15 1.52D-09 XBig12= 1.28D+02 1.69D+00. 63 vectors produced by pass 2 Test12= 6.48D-15 1.52D-09 XBig12= 6.36D-01 1.55D-01. 63 vectors produced by pass 3 Test12= 6.48D-15 1.52D-09 XBig12= 1.13D-03 7.13D-03. 36 vectors produced by pass 4 Test12= 6.48D-15 1.52D-09 XBig12= 2.41D-07 5.94D-05. 5 vectors produced by pass 5 Test12= 6.48D-15 1.52D-09 XBig12= 1.40D-11 5.56D-07. 1 vectors produced by pass 6 Test12= 6.48D-15 1.52D-09 XBig12= 2.28D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 294 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.482 23.732 127.715 4.779 -0.541 73.120 236.391 102.004 296.908 6.323 3.781 125.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT426.800S 2017-04-14T04:46:39.000+02:00 -88.18638 -88.06817 -18.72203 -14.03934 -9.99390 -9.97675 -9.94141 -9.93186 -9.92575 -9.91496 -7.78305 -7.66979 -5.80351 -5.80198 -5.79571 -5.69390 -5.68313 -5.68289 -0.88560 -0.87306 -0.76115 -0.72767 -0.70108 -0.68217 -0.62997 -0.57806 -0.54741 -0.49967 -0.44801 -0.43899 -0.42531 -0.40518 -0.40335 -0.39236 -0.37827 -0.36670 -0.35746 -0.34987 -0.33670 -0.32119 -0.31584 -0.30931 -0.30258 -0.20962 -0.20778 -0.19805 -0.17781 -0.03241 -0.02526 -0.01910 -0.01722 -0.01595 0.04152 0.06072 0.07611 0.09468 0.10938 0.11687 0.12605 0.13066 0.14050 0.14556 0.15457 0.15643 0.17069 0.18527 0.20312 0.21441 0.22523 0.23433 0.24597 0.24677 0.25499 0.27236 0.28502 0.28806 0.32190 0.32432 0.34105 0.36257 0.37605 0.38811 0.40311 0.43242 0.43943 0.46006 0.48339 0.52063 0.54391 0.58036 0.58894 0.59736 0.64780 0.67456 0.69489 0.72096 0.73896 0.75677 0.79390 0.81396 0.83865 0.85451 0.86302 0.89177 0.94081 0.96077 1.00534 1.02248 1.03443 1.04829 1.06120 1.07368 1.08233 1.15610 1.18340 1.18539 1.25878 1.35546 1.37308 1.44931 5.07098 5.11196 5.11878 5.11896 5.14487 5.19231 7.33774 7.38284 22.39147 22.45736 22.52288 22.54782 22.60339 22.64458 31.47052 41.43170 191.56425 191.62236 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 S S O N C C C C C C H H H H H H H H H H H 0.658368 0.114430 -0.631291 0.228126 -0.318871 -0.359880 -0.656302 -0.413263 -0.804140 -0.500949 0.201747 0.277762 0.203513 0.222375 0.246529 0.263426 0.244208 0.233470 0.239588 0.270960 0.280194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S O N C C C C C C 0.658368 0.114430 -0.631291 0.228126 0.160639 0.066008 -0.146347 0.064414 -0.013398 -0.500949 0.00000 1.77206319e+00 2.75602376e+00 4.21473171e-01 1.41481676e+02 2.37318550e+01 1.27714580e+02 4.77936947e+00 -5.40674851e-01 7.31198000e+01 -16.5261 -4.6948 -0.0021 0.0017 0.0031 5.4424 10.1994 21.8816 34.7380 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2984 21.7435 34.6190 62.2207 81.9161 117.3091 137.8511 154.5125 206.6628 232.6759 267.5662 306.1115 347.6848 395.2572 399.0907 457.6463 551.0282 585.6398 620.6838 754.6697 784.5642 827.1637 865.8167 936.7422 943.8705 961.9800 1035.8795 1065.1866 1068.4944 1118.3755 1148.5311 1195.6234 1242.9207 1263.6207 1295.1582 1297.2789 1315.4126 1342.3360 1361.9217 1411.1990 1421.9410 1437.6401 1459.0253 1466.1115 1483.2837 2198.1868 2960.3038 2975.4395 2986.3397 3010.3000 3012.3361 3014.6956 3031.2991 3057.2861 3104.2429 3150.7948 3159.7336 5.5478 12.1515 4.5312 3.9267 3.8685 2.2728 2.2099 1.2625 2.6625 4.1235 3.8860 3.2284 5.0668 12.0828 12.2097 3.2734 6.3824 4.5018 3.8978 1.1857 6.6818 1.5566 1.6908 1.3693 1.3609 1.8948 1.3918 3.4031 2.6396 3.4034 1.6906 1.1848 1.1918 1.2384 1.1470 1.0852 1.2331 1.3035 1.4381 1.0686 1.0957 1.0575 1.0789 1.0791 1.0903 12.1876 1.0573 1.0600 1.0627 1.0262 1.0978 1.0583 1.0999 1.1041 1.1097 1.1057 1.1060 0.0003 0.0034 0.0032 0.0090 0.0153 0.0184 0.0247 0.0178 0.0670 0.1315 0.1639 0.1782 0.3609 1.1122 1.1458 0.4039 1.1418 0.9097 0.8847 0.3979 2.4233 0.6275 0.7468 0.7079 0.7143 1.0331 0.8799 2.2750 1.7755 2.5081 1.3139 0.9979 1.0848 1.1650 1.1336 1.0760 1.2571 1.3838 1.5716 1.2538 1.3053 1.2877 1.3531 1.3666 1.4133 34.6975 5.4589 5.5289 5.5838 5.4788 5.8693 5.6668 5.9548 6.0802 6.3003 6.4671 6.5061 3.4656 2.0198 1.2380 1.4971 1.2814 5.8294 8.0453 5.3035 1.9178 3.6019 7.7761 3.9158 6.0324 1.3408 5.4052 9.2019 17.5279 2.6309 7.0928 11.5566 34.1261 2.2664 1.2763 8.8327 6.5383 15.3963 1.9797 0.2468 1.5908 2.1734 3.8697 4.7339 6.6456 8.0316 5.4738 3.1441 9.9866 44.7939 33.2992 8.3788 6.4610 15.4011 2.3391 36.7014 15.3959 931.7081 43.3786 17.2197 30.1157 9.0921 23.4537 31.9698 2.7781 40.4556 21.9252 8.3959 5.1096 16 16 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 0.03 0.15 -0.05 0.13 -0.10 0.07 -0.27 -0.01 0.04 -0.12 0.01 0.07 -0.04 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