Gaussian 09 GINC-KIMIK2132 CBGUSER 000087302 EM64L-G09RevD.01 16-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 122.1246 0 1 AuxInfo=1/0/N:8,4,5,7,6,3,2,1/CRV:4.2,6.1/rA:17SON1CCCC2CHHHHHHHHH/rB:;;;s1s4;s2s4;s3s6;s1;s4;s4;s5;s5;s6;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16855.inp" -scrdir="/scratch/" chk=000087302.chk nprocshared=8 mem=31GB #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 000087302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 0 0 2 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 4 5 5 6 6 8 8 8 5 8 6 17 7 5 6 9 10 11 12 7 13 14 15 16 1.817 1.8072 1.4261 0.9727 1.1604 1.5279 1.5341 1.0989 1.0983 1.0946 1.095 1.4689 1.0951 1.0931 1.0931 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 5 6 6 9 1 1 1 4 4 11 2 2 2 4 4 7 1 1 1 14 14 15 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 17 6 9 10 9 10 10 4 11 12 11 12 12 4 7 13 7 13 13 14 15 16 15 16 16 98.3081 108.235 112.6847 109.0903 109.6346 109.2247 109.0232 107.0226 110.6289 108.5101 108.9314 110.4077 109.8344 108.4769 108.7116 108.4371 107.6108 112.0895 110.127 109.74 109.2372 110.4241 110.4277 108.4989 108.4945 109.709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 3 3 7 7 6 6 10 10 -1 -2 179.9949 estimate D2E/DX2|estimate D2E/DX2 179.8722 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 8 8 8 5 5 5 17 17 17 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 8 8 8 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 11 12 14 15 16 4 7 13 1 11 12 1 11 12 1 11 12 2 7 13 2 7 13 2 7 13 178.2469 -60.4915 57.423 179.8443 60.5996 -60.9143 -56.7738 65.329 -176.0278 179.8511 59.7188 -59.8632 58.3634 -61.7689 178.6491 -58.5333 -178.6656 61.7524 -63.4031 176.7407 54.2644 58.0083 -61.848 175.6757 174.6353 54.7791 -67.6972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 102 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 17 17 17 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= 2485 NPrTT= 12129 LenC2= 2328 LenP2D= 8090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.58D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00275 0.00281 0.00319 0.00769 0.03699 0.04283 0.04843 0.05164 0.05217 0.06244 0.06920 0.07345 0.08211 0.09777 0.10251 0.10748 0.12053 0.12525 0.13354 0.13531 0.15995 0.16037 0.17704 0.20645 0.21003 0.21764 0.22432 0.24401 0.25045 0.25436 0.29524 0.29900 0.33846 0.33887 0.34201 0.34313 0.34330 0.34423 0.34455 0.34801 0.35877 0.44234 0.53669 1.29442 RFO step: Lambda=-2.32057188D-07. 1 2 3 0.00101351 0.00000131 0.00000000 0.00000130 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.57716 3.55715 2.78240 1.87550 2.25479 2.90501 2.93266 2.09360 2.09085 2.08480 2.08819 2.80767 2.08764 2.08042 2.08208 2.08199 1.71909 1.90421 1.93781 1.92468 1.92182 1.90521 1.90431 1.86856 1.89863 1.89706 1.89199 1.93330 1.93718 1.90479 1.96446 1.93743 1.80689 1.93803 1.91833 1.89322 1.85950 1.92611 1.92750 1.91212 1.91080 1.92659 3.14456 3.16341 -3.09742 -0.99086 1.07752 3.13348 1.05899 -1.07605 -1.12567 1.05888 3.08693 3.04253 0.95843 -1.16045 0.92853 -1.15557 3.00873 -1.12970 3.06939 0.95051 -1.07128 3.02768 0.93278 1.05412 -1.13010 3.05819 3.09066 0.90644 -1.18846 -0.00005 -0.00010 -0.00003 0.00009 0.00036 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00005 0.00004 0.00003 0.00004 0.00003 0.00004 0.00003 -0.00007 -0.00005 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00003 0.00003 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00006 0.00010 -0.00006 0.00009 -0.00001 0.00007 0.00004 -0.00012 0.00008 0.00007 0.00007 0.00007 -0.00016 -0.00014 -0.00026 0.00016 0.00025 0.00001 -0.00017 0.00001 0.00003 0.00010 -0.00010 -0.00004 0.00000 0.00001 -0.00026 0.00007 -0.00015 -0.00001 0.00020 0.00016 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00024 0.00000 -0.00127 -0.00124 -0.00123 -0.00017 -0.00018 -0.00018 -0.00192 -0.00206 -0.00193 -0.00088 -0.00100 -0.00098 -0.00084 -0.00095 -0.00093 -0.00110 -0.00121 -0.00119 -0.00031 -0.00020 -0.00053 -0.00027 -0.00016 -0.00049 -0.00035 -0.00024 -0.00056 -0.00036 -0.00050 0.00001 0.00011 0.00018 -0.00002 0.00022 -0.00010 -0.00002 -0.00003 0.00011 0.00012 0.00000 0.00005 0.00003 0.00006 0.00018 -0.00013 -0.00009 -0.00003 -0.00007 -0.00010 0.00020 0.00008 0.00022 0.00036 -0.00004 -0.00017 -0.00024 -0.00011 0.00020 0.00017 -0.00020 -0.00003 -0.00007 -0.00010 0.00022 0.00019 0.00007 -0.00018 -0.00005 -0.00025 -0.00005 0.00011 -0.00046 -0.00032 -0.00027 0.00053 0.00051 0.00064 -0.00153 -0.00128 -0.00143 0.00040 -0.00008 0.00034 0.00060 0.00012 0.00054 0.00055 0.00007 0.00049 0.00137 0.00102 0.00120 0.00122 0.00086 0.00105 0.00138 0.00102 0.00121 -0.00035 -0.00052 -0.00002 0.00011 0.00025 0.00009 0.00016 -0.00001 -0.00003 0.00004 0.00016 0.00000 0.00008 0.00012 0.00010 0.00013 0.00001 -0.00027 -0.00035 0.00013 0.00018 -0.00008 0.00003 0.00010 0.00026 0.00046 -0.00014 -0.00021 -0.00024 -0.00011 -0.00005 0.00024 -0.00035 -0.00004 0.00013 0.00006 0.00021 0.00021 0.00007 -0.00018 -0.00005 -0.00026 0.00019 0.00011 -0.00172 -0.00155 -0.00150 0.00036 0.00033 0.00046 -0.00344 -0.00335 -0.00336 -0.00049 -0.00108 -0.00064 -0.00024 -0.00083 -0.00039 -0.00055 -0.00114 -0.00070 0.00106 0.00081 0.00068 0.00094 0.00070 0.00056 0.00103 0.00079 0.00065 3.57680 3.55663 2.78238 1.87561 2.25504 2.90509 2.93282 2.09359 2.09082 2.08485 2.08834 2.80767 2.08772 2.08054 2.08218 2.08213 1.71910 1.90394 1.93746 1.92481 1.92200 1.90513 1.90435 1.86866 1.89888 1.89752 1.89185 1.93309 1.93694 1.90469 1.96441 1.93767 1.80654 1.93799 1.91846 1.89328 1.85971 1.92633 1.92757 1.91195 1.91074 1.92634 3.14475 3.16352 -3.09914 -0.99241 1.07602 3.13384 1.05932 -1.07559 -1.12912 1.05553 3.08357 3.04204 0.95735 -1.16109 0.92829 -1.15640 3.00834 -1.13025 3.06825 0.94981 -1.07022 3.02849 0.93346 1.05507 -1.12940 3.05875 3.09169 0.90722 -1.18781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000357 0.000050 0.004144 0.001013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.856553e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 4 4 4 4 5 5 6 6 8 8 8 5 8 6 17 7 5 6 9 10 11 12 7 13 14 15 16 1.8929 1.8824 1.4724 0.9925 1.1932 1.5373 1.5519 1.1079 1.1064 1.1032 1.105 1.4858 1.1047 1.1009 1.1018 1.1017 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 5 5 5 6 6 9 1 1 1 4 4 11 2 2 2 4 4 7 1 1 1 14 14 15 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 17 6 9 10 9 10 10 4 11 12 11 12 12 4 7 13 7 13 13 14 15 16 15 16 16 98.4966 109.1034 111.0283 110.2759 110.1122 109.1604 109.1091 107.0607 108.7832 108.6936 108.403 110.7699 110.9922 109.1365 112.5552 111.0066 103.5272 111.0409 109.9125 108.4733 106.5415 110.3582 110.4376 109.5567 109.4806 110.3857 -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 A27 3 7 6 10 -1 180.1698 -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 8 8 8 5 5 5 17 17 17 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 8 8 8 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 11 12 14 15 16 4 7 13 1 11 12 1 11 12 1 11 12 2 7 13 2 7 13 2 7 -177.4691 -56.772 61.7375 179.5353 60.6759 -61.6531 -64.4963 60.6691 176.868 174.324 54.9141 -66.489 53.2007 -66.2092 172.3878 -64.727 175.8631 54.4601 -61.3801 173.4733 53.4445 60.3969 -64.7498 175.2214 177.0818 51.9351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.1246 AuxInfo=1/0/N:8,4,5,7,6,3,2,1/CRV:4.2,6.1/rA:17SON1CCCC2CHHHHHHHHH/rB:;;;s1s4;s2s4;s3s6;s1;s4;s4;s5;s5;s6;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.618041 0.000000 6.210863 3.364871 0.000000 2.755378 2.406443 3.507548 0.000000 1.816993 2.961018 4.946536 1.527897 0.000000 4.162348 1.426067 2.629335 1.534144 2.548735 0.000000 5.243062 2.348703 1.160413 2.491233 3.851100 1.468923 0.000000 1.807226 5.496842 7.645339 4.147296 2.741623 5.284976 6.578398 0.000000 2.916444 2.637217 3.599327 1.098942 2.154170 2.161374 2.755217 4.460804 0.000000 2.926115 3.349001 3.520673 1.098298 2.160665 2.158304 2.697461 4.448858 1.766525 0.000000 2.400538 2.647662 5.300853 2.167742 1.094643 2.801402 4.177866 2.886265 2.504294 3.071938 0.000000 2.406567 3.356813 5.244511 2.160765 1.095023 2.793940 4.136185 2.863128 3.062813 2.503707 1.776818 0.000000 4.459349 2.044005 3.170743 2.170054 2.757266 1.095124 2.108004 5.339436 3.070449 2.544264 3.085749 2.553937 0.000000 2.400589 6.516254 8.536251 5.034423 3.730100 6.276165 7.509055 1.093139 5.238972 5.229509 3.905979 3.889858 6.370126 0.000000 2.416527 5.258601 7.797210 4.365090 2.912402 5.336124 6.695069 1.093076 4.587259 4.903001 2.629818 3.147148 5.440726 1.774263 0.000000 2.416656 5.650815 7.740642 4.349628 2.915523 5.325538 6.654841 1.093189 4.899575 4.548485 3.188725 2.608858 5.155588 1.774307 1.787693 0.000000 4.630494 0.972742 3.423867 2.536485 3.215570 1.961642 2.557107 5.648388 2.337842 3.516675 2.836744 3.867886 2.849231 6.594879 5.370084 5.977611 0.000000 4.9083006 0.6280069 0.5791878 -9.93247 -9.93057 -9.91890 -7.68298 -5.70646 -5.70125 -5.69110 -0.98626 -0.86347 -0.77161 -0.72963 -0.67046 -0.59886 -0.55233 -0.52044 -0.47246 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102 103 104 105 106 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 -88.07959 -18.79100 -14.02660 -10.01042 -9.95403 -9.93247 -9.93057 -9.91890 -7.68298 -5.70646 -5.70125 -5.69110 -0.98626 -0.86347 -0.77161 -0.72963 -0.67046 -0.59886 -0.55233 -0.52044 -0.47246 -0.44987 -0.42133 -0.39982 -0.38866 -0.37202 -0.35060 -0.33920 -0.33078 -0.31882 -0.31232 -0.29813 -0.28180 -0.25741 -0.19251 -0.03649 -0.01809 0.01378 0.02968 0.05065 0.07459 0.09566 0.10710 0.11884 0.13468 0.14688 0.15546 0.16313 0.16807 0.18759 0.20329 0.22174 0.23614 0.24645 0.25533 0.26806 0.28153 0.29450 0.31714 0.32105 0.34012 0.35673 0.37117 0.40212 0.44136 0.45427 0.47781 0.50247 0.54290 0.59184 0.60677 0.61884 0.64007 0.64587 0.72111 0.76242 0.79026 0.83770 0.84414 0.90021 0.90679 0.97770 0.98394 1.01527 1.02165 1.05293 1.06676 1.10840 1.11589 1.16425 1.21648 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-0.69506 -0.67076 1.16473 -1.00708 -0.77176 -1.24973 -0.30004 -0.18781 -0.18387 -0.01377 -0.11927 0.08767 0.11506 -0.01404 -0.17676 -0.08163 -0.02358 -0.10167 -0.15399 -0.04528 -0.02404 0.00102 0.00571 -0.01526 -0.00003 -0.00001 0.00001 -0.00005 -0.00009 0.00000 -0.00013 -0.00051 -0.00039 -0.00019 0.00000 -0.00017 0.00024 0.00006 0.03058 0.04998 0.06753 0.08066 -0.06526 0.04158 0.00806 -0.04393 -0.05755 0.09021 -0.22496 -0.01759 0.01391 -0.06623 -0.01702 -0.00283 -0.00049 0.01552 0.06962 -0.00888 0.08822 0.00269 -0.00061 -0.03283 -0.00393 -0.02183 0.00217 -0.02302 0.00762 -0.02400 -0.04356 0.08518 -0.12296 -0.00050 0.02203 0.00888 -0.04933 0.00659 0.04779 0.04907 0.04191 0.04637 0.01376 -0.02312 -0.00884 0.00660 -0.04405 -0.00701 0.00063 -0.01380 -0.08589 0.00537 -0.01058 0.12797 -0.02092 0.02524 0.04479 -0.00288 -0.09997 -0.11973 -0.11655 0.01296 -0.10063 -0.00644 0.02969 -0.06506 -0.04578 0.04193 -0.12862 -0.23491 0.78783 0.72483 0.59059 -0.71009 -0.16501 -0.13079 0.18476 0.05105 0.13725 0.00796 0.02102 -0.00106 0.02218 0.03483 0.00971 0.01548 0.01854 0.00599 0.00597 -0.00099 0.00082 0.00673 0.00007 0.00000 -0.00001 0.00011 0.00020 -0.00059 0.00005 0.00451 0.00110 0.00156 0.00046 0.00129 -0.00012 0.00009 -0.00732 -0.01046 -0.00852 0.00864 -0.02401 0.02079 0.00403 -0.03149 -0.03068 0.05223 -0.13614 -0.02993 0.03329 -0.03477 -0.01456 -0.00110 0.00671 0.02890 0.10240 -0.01512 0.15191 0.01171 0.03064 -0.32020 -0.00321 -0.11513 -0.65849 -0.44644 0.43679 -0.02130 -0.66744 1.10428 -1.43942 -0.42014 0.70023 0.14256 -0.46663 0.02379 0.07532 0.34114 0.44501 0.22933 0.26325 -0.23037 0.01505 0.09257 -0.24082 -0.01088 -0.12600 -0.06769 -0.10095 0.06422 -0.00649 0.31128 0.04380 0.21316 0.02198 -0.20565 -0.02841 -0.05117 0.00249 -0.12778 0.67023 -0.78539 -0.13603 0.37112 0.93272 -0.29365 -0.32694 0.31062 -1.47952 -1.08823 -0.48450 1.32076 -0.32640 0.08392 -0.12916 -0.03802 -0.12538 0.02196 -0.10676 -0.03579 -0.18048 -0.08013 -0.02838 -0.09730 -0.15680 -0.04828 -0.02508 0.00153 -0.00018 -0.01497 -0.00001 0.00020 0.00002 0.00013 -0.00024 0.00003 -0.00015 -0.00004 -0.00009 -0.00006 -0.00001 0.00003 0.13165 -0.01918 -0.04291 0.07333 -0.07100 0.06619 0.09877 0.13745 -0.10980 0.06159 0.04286 -0.01258 -0.03111 -0.07117 -0.05444 0.05371 -0.06103 -0.01814 0.01792 -0.09620 0.02326 0.01146 -0.00136 -0.04792 -0.00701 0.00394 0.08071 -0.11098 -0.00881 0.09383 0.05898 -0.02055 0.03762 0.01911 0.02137 -0.01730 0.05231 0.01880 -0.01697 0.01126 0.02891 0.03375 -0.04084 -0.01044 -0.02125 -0.04088 -0.05711 -0.09172 0.06215 0.06517 0.07689 0.03095 0.05532 0.04176 -0.02170 -0.03254 0.13065 -0.07198 -0.01952 -0.03149 -0.48242 0.13305 -0.06543 -0.14163 0.00737 0.02381 0.21812 -0.30795 0.42507 -0.18302 0.53096 -0.72234 -0.32622 0.45275 -0.38552 -0.09151 -0.12891 0.13232 -0.28225 -0.05647 0.15197 -0.52331 -0.00354 -0.00096 0.01100 0.00713 0.00655 -0.00068 0.00301 -0.00741 0.01064 -0.00142 -0.01876 0.00144 0.00000 0.00066 0.00018 0.00087 0.00064 -0.00021 -0.00014 0.00012 -0.00004 -0.00018 -0.00012 -0.00001 0.00827 -0.01222 -0.00842 0.01908 -0.02699 0.03479 0.05610 0.08014 -0.07750 0.03476 0.04578 -0.00397 -0.02914 -0.03405 -0.04467 0.05778 -0.05809 0.01990 0.00479 -0.06743 0.02551 0.01817 -0.00219 -0.25602 -0.10668 0.12671 0.80551 -1.07138 -0.24121 0.37029 0.01239 -0.00243 0.53659 -0.02884 0.08244 -0.08595 0.52105 0.34585 -0.02958 -0.48890 0.13355 -0.01411 -0.04104 0.23131 -0.05770 -0.36899 -0.11358 -0.24619 0.13710 0.18651 -0.03415 0.26984 -0.31784 -0.66048 0.15382 -0.26169 0.27373 -0.11308 0.03022 -0.26396 0.23632 -0.24548 -0.00726 0.26434 -0.45557 -0.70978 -1.34494 0.62789 -0.94024 -0.59838 -0.17382 0.42366 0.12074 -0.27546 0.54461 0.01112 0.08691 -0.10178 -0.41161 0.02146 0.00390 0.34934 -0.00083 0.00588 0.01325 0.00541 -0.02929 0.02538 -0.01972 -0.00819 0.00632 -0.01050 -0.02381 0.00080 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 0.74101 1.22742 0.97668 1.00943 1.06866 0.85213 1.78832 1.79988 1.80917 0.21239 0.21102 0.20957 0.57276 0.71539 0.83400 0.26442 0.62187 0.85710 1.13230 0.85950 0.94649 0.90228 1.36018 1.09507 1.00718 0.53565 0.36051 0.20301 1.16039 0.82962 0.95122 0.73499 1.02880 0.87769 0.82657 0.16371 0.19929 0.20161 1.17426 0.81420 0.72676 0.61486 0.84254 0.91055 0.92766 0.02285 0.17019 0.19064 1.17423 0.81422 0.71498 0.77422 0.84135 0.90674 0.93971 0.06664 0.17939 0.28127 1.17436 0.81410 0.74743 0.54350 0.87299 0.78190 0.93904 0.02979 0.03624 0.15793 1.17461 0.81368 0.78684 0.31311 0.92102 0.82687 0.79571 0.13406 0.20607 0.22074 1.17418 0.81437 0.72303 0.80828 0.88477 0.91352 0.94382 0.18148 0.19669 0.23518 0.51335 0.25857 0.51168 0.24364 0.51251 0.21139 0.51475 0.23271 0.51348 0.21728 0.50835 0.22875 0.51117 0.22922 0.51118 0.22964 0.49474 0.15773 3.5924 1.3880 -0.4799 3.8810 -66.2695 -62.4482 -51.8940 1.0724 -2.3846 1.8995 -6.0656 -2.2443 8.3099 1.0724 -2.3846 1.8995 16.5862 8.6709 -6.7683 -23.3376 30.5569 -9.4077 -36.4919 11.2131 0.7426 -1.6836 -2226.5988 -295.3298 -104.3841 -18.0837 -10.2243 56.5164 11.7270 -25.0713 11.2030 -445.9890 -384.2955 -57.9069 7.7718 -1.8051 10.4064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:8,4,5,7,6,3,2,1/CRV:4.2,6.1/rA:17SON1CCCC2CHHHHHHHHH/rB:;;;s1s4;s2s4;s3s6;s1;s4;s4;s5;s5;s6;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.717793 0.000000 6.283082 3.483205 0.000000 2.796496 2.515792 3.543503 0.000000 1.892950 3.026286 4.982757 1.537264 0.000000 4.217371 1.472383 2.678831 1.551895 2.546303 0.000000 5.297266 2.437986 1.193185 2.504299 3.858626 1.485753 0.000000 1.882362 5.610377 7.792490 4.255077 2.859979 5.398280 6.700487 0.000000 2.909457 2.773095 3.651792 1.107887 2.184260 2.182751 2.788800 4.522390 0.000000 3.014668 3.453437 3.522450 1.106431 2.181076 2.181007 2.686761 4.607998 1.780691 0.000000 2.477709 2.657413 5.338116 2.187037 1.103231 2.760716 4.176689 2.966437 2.574189 3.100418 0.000000 2.474885 3.486598 5.303358 2.191198 1.105021 2.858387 4.176629 3.011101 3.104600 2.500076 1.799298 0.000000 4.540376 2.036980 3.211609 2.190119 2.740736 1.104731 2.113780 5.479226 3.097210 2.570471 3.005359 2.607223 0.000000 2.436249 6.611878 8.651958 5.113761 3.833836 6.369245 7.604692 1.100912 5.256343 5.367811 3.987230 4.026028 6.505023 0.000000 2.490026 5.329587 7.915919 4.455055 3.025986 5.413109 6.786640 1.101787 4.641431 5.038236 2.714542 3.308633 5.537392 1.799445 0.000000 2.491077 5.811959 7.938873 4.489744 3.036680 5.494407 6.827519 1.101743 4.993574 4.729470 3.257121 2.771667 5.354313 1.798565 1.809269 0.000000 4.833864 0.992470 3.515818 2.738606 3.400330 2.027166 2.637593 5.854781 2.582554 3.711713 2.986519 4.092211 2.875798 6.776117 5.528139 6.225246 0.000000 4.5059962 0.6102816 0.5587892 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12129 LenC2= 2322 LenP2D= 7995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.00D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -723.240659717068 -723.249882913961 -0.009223196893 -723.366216795479 -0.116333881518 -723.326211851579 0.040004943901 -723.410209685784 -0.083997834205 -723.412711386387 -0.002501700603 -723.412785943015 -0.000074556628 -723.412792164924 -0.000006221909 -723.412840816298 -0.000048651375 -723.412840826378 -0.000000010079 -723.412840843135 -0.000000016757 -723.412840907247 -0.000000064112 -723.412840935788 -0.000000028541 -723.412840936128 -0.000000000340 -723.412840936160 -0.000000000032 -723.412840936161 -0.000000000001 -723.412840936 16 7.213204730214e+02 -2.533222873856e+03 6.743489399292e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17071333. IVT= 53776 IEndB= 53776 NGot= 4160749568 MDV= 4144612837 LenX= 4144612837 LenY= 4144601160 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41335191e+00 5.46087305e-01 -1.88812681e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000483392 -0.033829391 0.017579300 -0.000201537 0.034744190 -0.007509540 -0.063533006 -0.032751816 0.012738251 0.003271290 -0.012345467 -0.003234952 -0.014969940 0.012933438 -0.006612337 0.005875692 -0.011190988 0.002852746 0.053827037 0.020710468 -0.017041954 0.013922412 0.011615030 -0.005988269 -0.002185734 -0.002246900 0.005994306 0.000949479 -0.005860247 -0.001780814 -0.001381467 0.006827299 0.001090178 0.000637113 0.002010803 -0.007605610 -0.000556319 0.003990648 -0.004705420 0.003425294 -0.003496898 0.001964414 0.001287186 0.006884253 0.001695885 0.001191344 0.002088770 -0.006609789 -0.001075452 -0.000083194 0.017173605 0.063533006 0.016213293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -723.423436670704 -723.423486227499 -0.000049556795 -723.423485038282 0.000001189217 -723.423487180823 -0.000002142541 -723.423487274776 -0.000000093953 -723.423487402442 -0.000000127666 -723.423487403571 -0.000000001129 -723.423487403679 -0.000000000108 -723.423487403684 -0.000000000005 -723.423487403685 -0.000000000001 -723.423487404 10 7.206982457223e+02 -2.514786291492e+03 6.655902671555e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17070216. IVT= 53776 IEndB= 53776 NGot= 4160749568 MDV= 4144612837 LenX= 4144612837 LenY= 4144601160 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= 5671 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 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 -88.081994 -18.796131 -14.033309 -10.014677 -9.961890 -9.937651 -9.934329 -9.924222 -7.682683 -5.706329 -5.701653 -5.691001 -0.966325 -0.851979 -0.759314 -0.716485 -0.662787 -0.591835 -0.549805 -0.516173 -0.462826 -0.441499 -0.411288 -0.393205 -0.383515 -0.368799 -0.341627 -0.338253 -0.329776 -0.313384 -0.312130 -0.298037 -0.281373 -0.259061 -0.193411 -0.050453 -0.028104 -0.003415 0.013064 0.038744 0.072007 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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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 0.74105 1.22735 0.97759 1.00902 1.07289 0.86947 1.78759 1.79866 1.80873 0.21280 0.21152 0.20996 0.55831 0.69467 0.82371 0.31099 0.64377 0.87881 1.13240 0.85942 0.95184 0.91417 1.35193 1.06253 1.01072 0.54238 0.36723 0.22434 1.16047 0.82958 0.95721 0.75620 1.00512 0.87332 0.81929 0.17255 0.20851 0.21558 1.17430 0.81423 0.72625 0.62356 0.83458 0.89820 0.93018 0.02318 0.14799 0.19865 1.17433 0.81423 0.71518 0.78258 0.81692 0.89595 0.92576 0.07914 0.18790 0.26205 1.17444 0.81410 0.74530 0.56410 0.86061 0.77236 0.92392 0.03537 0.03634 0.16242 1.17467 0.81374 0.79010 0.33894 0.90431 0.81716 0.78189 0.12571 0.20525 0.22337 1.17428 0.81440 0.72262 0.81233 0.85593 0.89756 0.93797 0.18603 0.19903 0.23752 0.50867 0.25887 0.50783 0.24832 0.50815 0.21865 0.51038 0.24015 0.50895 0.23011 0.50597 0.23706 0.50754 0.23457 0.50769 0.23504 0.48499 0.16843 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O N C C C C C H H H H H H H H H 0.163102 -0.416950 0.002171 -0.371118 -0.654046 -0.088962 -0.175142 -0.837675 0.232457 0.243845 0.273200 0.249472 0.260932 0.256975 0.257892 0.257272 0.346575 0.00000 1.34024814e+00 5.93148023e-01 -1.57404782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4066 1.5076 -0.4001 3.7467 -66.1162 -62.3460 -51.9943 0.7198 -2.4817 2.0362 -5.9640 -2.1938 8.1579 0.7198 -2.4817 2.0362 18.1843 10.9746 -6.7921 -23.2527 33.5947 -8.5029 -36.4216 12.3639 1.3831 -3.2444 -2291.7315 -317.6317 -104.6606 -17.5131 0.3273 57.6511 12.1913 -20.6900 11.2572 -462.4209 -393.8556 -60.2035 7.3880 -0.2711 9.4651 0 -723.4234874 2.417E-9 8.356E-5 -4.4341179,-1.6310639,6.0651818,0.5351793,-1.8450527,1.5138947 C01 [X(C5H9N1O1S1)] 1.3402481 0.593148 -0.1574048 @ 0.000039471 0.000086610 -0.000069633 0.000076148 0.000046846 -0.000144511 -0.000311694 -0.000162610 0.000065544 0.000010074 -0.000078154 0.000038811 0.000074468 -0.000023271 0.000107094 0.000002888 0.000037540 0.000062983 0.000294948 0.000109217 -0.000058655 -0.000125096 -0.000105965 0.000056166 -0.000008763 0.000005846 -0.000009530 -0.000011703 0.000014189 -0.000002440 -0.000026087 0.000022245 -0.000020053 -0.000001580 0.000003954 -0.000050987 -0.000019348 0.000038085 -0.000022627 0.000038620 -0.000007293 0.000015604 0.000014599 0.000037536 -0.000004202 -0.000000581 0.000021345 -0.000038811 -0.000046365 -0.000046123 0.000075245 122.1246 AuxInfo=1/0/N:8,4,5,7,6,3,2,1/CRV:4.2,6.1/rA:17SON1CCCC2CHHHHHHHHH/rB:;;;s1s4;s2s4;s3s6;s1;s4;s4;s5;s5;s6;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000087302 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H9NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.1246 0 1 AuxInfo=1/0/N:8,4,5,7,6,3,2,1/CRV:4.2,6.1/rA:17SON1CCCC2CHHHHHHHHH/rB:;;;s1s4;s2s4;s3s6;s1;s4;s4;s5;s5;s6;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14233.inp" -scrdir="/scratch/" chk=000087302-Freq.chk nprocshared=8 mem=31GB #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 000087302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 0 0 2 0 0 0 0 0 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 (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| 0.000310 0.000086 0.029025 0.011641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.106409e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 405.0742615976 106 240 106 35 35 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:8,4,5,7,6,3,2,1/CRV:4.2,6.1/rA:17SON1CCCC2CHHHHHHHHH/rB:;;;s1s4;s2s4;s3s6;s1;s4;s4;s5;s5;s6;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.717793 0.000000 6.283081 3.483205 0.000000 2.796496 2.515792 3.543503 0.000000 1.892950 3.026286 4.982756 1.537264 0.000000 4.217372 1.472384 2.678831 1.551895 2.546303 0.000000 5.297266 2.437987 1.193184 2.504299 3.858626 1.485753 0.000000 1.882362 5.610378 7.792491 4.255078 2.859980 5.398281 6.700487 0.000000 2.909457 2.773096 3.651791 1.107887 2.184259 2.182752 2.788800 4.522390 0.000000 3.014667 3.453437 3.522450 1.106430 2.181076 2.181007 2.686761 4.607998 1.780691 0.000000 2.477710 2.657413 5.338116 2.187037 1.103230 2.760717 4.176689 2.966437 2.574189 3.100418 0.000000 2.474886 3.486598 5.303357 2.191198 1.105022 2.858387 4.176629 3.011102 3.104600 2.500075 1.799298 0.000000 4.540377 2.036980 3.211608 2.190119 2.740736 1.104731 2.113780 5.479226 3.097210 2.570471 3.005359 2.607222 0.000000 2.436249 6.611878 8.651957 5.113761 3.833837 6.369245 7.604692 1.100912 5.256343 5.367810 3.987230 4.026028 6.505023 0.000000 2.490027 5.329588 7.915919 4.455055 3.025986 5.413109 6.786641 1.101786 4.641431 5.038236 2.714543 3.308634 5.537393 1.799444 0.000000 2.491077 5.811959 7.938873 4.489743 3.036679 5.494407 6.827518 1.101742 4.993573 4.729470 3.257121 2.771667 5.354312 1.798565 1.809268 0.000000 4.833864 0.992470 3.515818 2.738606 3.400329 2.027166 2.637593 5.854781 2.582554 3.711713 2.986519 4.092211 2.875798 6.776116 5.528140 6.225246 0.000000 C5H9NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.1246 AuxInfo=1/0/N:8,4,5,7,6,3,2,1/CRV:4.2,6.1/rA:17SON1CCCC2CHHHHHHHHH/rB:;;;s1s4;s2s4;s3s6;s1;s4;s4;s5;s5;s6;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;; 4.5059941 0.6102816 0.5587892 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= 2485 NPrTT= 12129 LenC2= 2322 LenP2D= 7995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.00D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -723.257408990161 -723.248380981756 0.009028008405 -723.368220147943 -0.119839166187 -723.326688959127 0.041531188816 -723.419891963650 -0.093203004523 -723.423368990729 -0.003477027079 -723.423499895217 -0.000130904488 -723.423512357872 -0.000012462654 -723.423513701744 -0.000001343873 -723.423498348389 0.000015353355 -723.423498392326 -0.000000043936 -723.423498369800 0.000000022526 -723.423498415489 -0.000000045689 -723.423498429071 -0.000000013582 -723.423498429150 -0.000000000079 -723.423498429159 -0.000000000009 -723.423498429149 0.000000000010 -723.423498429 17 7.206982280646e+02 -2.514786243874e+03 6.655902557826e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17070392. IVT= 53952 IEndB= 53952 NGot= 4160749568 MDV= 4144612661 LenX= 4144612661 LenY= 4144600984 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 4160749288 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17060725. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.60D-15 1.85D-09 XBig12= 1.26D+02 4.68D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.60D-15 1.85D-09 XBig12= 1.06D+02 2.64D+00. 51 vectors produced by pass 2 Test12= 4.60D-15 1.85D-09 XBig12= 5.76D-01 9.27D-02. 51 vectors produced by pass 3 Test12= 4.60D-15 1.85D-09 XBig12= 2.49D-04 1.71D-03. 30 vectors produced by pass 4 Test12= 4.60D-15 1.85D-09 XBig12= 2.85D-08 4.79D-05. 3 vectors produced by pass 5 Test12= 4.60D-15 1.85D-09 XBig12= 1.66D-12 1.75D-07. 1 vectors produced by pass 6 Test12= 4.60D-15 1.85D-09 XBig12= 2.76D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 238 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.404 -9.502 67.651 -0.835 3.376 56.586 165.961 -24.563 123.813 -3.137 11.273 93.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT223.200S 2017-06-16T13:37:45.000+02:00 -88.08199 -18.79614 -14.03331 -10.01468 -9.96189 -9.93765 -9.93433 -9.92422 -7.68268 -5.70633 -5.70165 -5.69100 -0.96633 -0.85198 -0.75931 -0.71648 -0.66279 -0.59183 -0.54980 -0.51617 -0.46283 -0.44150 -0.41129 -0.39320 -0.38352 -0.36880 -0.34163 -0.33825 -0.32978 -0.31339 -0.31213 -0.29804 -0.28137 -0.25906 -0.19341 -0.05046 -0.02810 -0.00341 0.01306 0.03874 0.07201 0.09002 0.10119 0.10877 0.12261 0.14143 0.15353 0.15491 0.16061 0.18039 0.20005 0.22035 0.22865 0.24126 0.25065 0.26270 0.28215 0.29281 0.30999 0.31334 0.33879 0.35592 0.36816 0.39513 0.43782 0.45329 0.47222 0.49297 0.53448 0.58727 0.60279 0.61332 0.63894 0.64373 0.71994 0.75535 0.77757 0.81202 0.83019 0.88085 0.89835 0.96001 0.98059 0.99281 1.02482 1.03921 1.04350 1.09101 1.10552 1.15305 1.19487 1.28047 1.37570 1.60333 5.13820 5.13923 5.22792 7.36191 22.39816 22.52068 22.55012 22.58451 22.62746 31.46562 41.45826 191.59782 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O N C C C C C H H H H H H H H H 0.163103 -0.416942 0.002169 -0.371115 -0.654057 -0.088991 -0.175134 -0.837662 0.232454 0.243845 0.273201 0.249476 0.260942 0.256974 0.257890 0.257270 0.346577 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O N C C C C C 0.163103 -0.070365 0.002169 0.105184 -0.131380 0.171951 -0.175134 -0.065527 0.00000 -1.31015712e+00 6.60130814e-01 1.43651859e-01 1.09404366e+02 -9.50156521e+00 6.76513731e+01 -8.35476919e-01 3.37584250e+00 5.65856152e+01 -16.3617 -5.2126 -0.6794 -0.0015 -0.0012 0.0005 30.9133 61.4204 86.8279 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 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 30.8661 61.2113 86.8140 111.4231 149.6468 157.9334 219.0480 268.5218 293.6010 344.6447 413.5591 551.5617 566.6484 662.7795 704.9516 775.7996 850.5554 940.3415 967.7301 973.9393 1005.5529 1043.7079 1067.8913 1119.9887 1232.1990 1239.2231 1280.4887 1298.8519 1337.7591 1351.7574 1365.7133 1449.5425 1455.9933 1461.2746 1467.0401 2187.9041 2992.6296 3002.2825 3008.4739 3042.8295 3058.0200 3088.5317 3115.3144 3132.3536 3545.9343 3.8882 3.6009 4.3311 2.3203 1.1883 3.9066 5.5326 5.1449 3.2671 1.2631 3.8478 5.0055 5.3173 6.7918 5.8792 1.3571 2.7119 2.2597 1.3280 1.4030 1.8394 4.0611 2.3448 1.2026 1.1801 1.3438 1.2641 1.1596 1.2658 1.1817 1.2307 1.0532 1.0724 1.0601 1.0919 12.5730 1.0611 1.0302 1.0560 1.0893 1.0961 1.1073 1.1059 1.1024 1.0664 0.0022 0.0079 0.0192 0.0170 0.0157 0.0574 0.1564 0.2186 0.1659 0.0884 0.3877 0.8972 1.0059 1.7578 1.7214 0.4813 1.1559 1.1772 0.7328 0.7841 1.0958 2.6065 1.5755 0.8888 1.0557 1.2158 1.2212 1.1526 1.3346 1.2722 1.3524 1.3038 1.3395 1.3337 1.3846 35.4606 5.5988 5.4713 5.6314 5.9425 6.0390 6.2232 6.3234 6.3726 7.8998 1.0335 4.2126 3.2268 1.6265 0.4131 5.1828 3.3633 2.1336 33.5751 123.2794 33.7028 22.6450 5.6998 1.9537 3.2775 1.7452 42.8119 8.6415 18.9993 22.4321 31.5946 20.4519 10.6940 20.6991 9.1269 10.6203 4.6914 3.2600 8.1162 3.3045 24.0297 16.7475 11.4240 5.4554 11.3624 1.0560 7.9122 42.1672 20.1375 1.1976 10.4475 33.0080 21.0142 10.5089 12.0177 16 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 -0.07 0.13 -0.05 0.02 0.12 0.01 0.04 -0.17 0.00 -0.02 0.04 0.00 -0.04 0.07 0.00 -0.03 0.04 0.01 0.01 -0.07 0.03 0.15 -0.31 -0.02 0.00 0.03 0.02 -0.04 0.02 -0.03 -0.05 0.05 0.04 -0.01 0.07 0.05 -0.10 0.06 0.03 0.14 -0.31 0.16 0.02 -0.54 -0.09 0.42 -0.35 -0.07 0.09 0.11 0.00 -0.07 0.09 0.14 0.09 0.12 -0.07 -0.12 0.02 -0.01 0.12 -0.16 -0.01 0.14 -0.20 0.01 0.02 -0.01 -0.03 -0.04 0.01 -0.05 -0.09 0.01 0.05 0.18 -0.17 -0.09 0.09 -0.21 -0.10 0.06 -0.37 0.06 0.32 -0.22 -0.05 -0.08 0.02 -0.04 -0.26 0.23 -0.21 -0.19 -0.22 0.08 0.15 -0.02 0.21 0.19 0.11 -0.11 -0.03 0.04 -0.03 -0.02 0.04 0.16 0.17 0.17 0.00 -0.09 -0.24 0.01 -0.13 -0.10 -0.04 -0.09 -0.07 0.04 0.02 0.03 0.09 0.19 0.09 0.01 0.09 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