Gaussian 09 GINC-KIMIK2034 CBGUSER 000272028 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 209.56779999999992 0 1 AuxInfo=1/0/N:12,11,10,1,8,7,9,5,6,3,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,5.2,8.1,9.1,10.1,11.1/rA:14ClSO1O1O1O1NN2NC3C3C3HH/rB:s1;s2;s2;;;;;s5s6;s2s7;s8s9s10;s7s8;s7;s12;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30671.inp" -scrdir="/scratch/" chk=000272028.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 32 16 16 16 16 14 14 14 12 12 12 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 0 0 0 0 0 2 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 5 6 7 7 7 8 8 9 10 12 2 3 4 10 9 9 10 12 13 11 12 11 11 14 2.1579 1.4127 1.4128 1.7321 1.2294 1.2016 1.3829 1.4027 1.0174 1.3788 1.361 1.4774 1.4129 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 10 10 12 11 5 5 6 2 2 7 8 8 9 7 7 8 2 2 2 2 2 2 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 10 4 10 10 12 13 13 12 6 11 11 7 11 11 9 10 10 8 14 14 103.0433 103.0489 94.4545 126.8017 111.5942 111.5876 107.3263 125.7819 126.8918 105.12 127.18 111.9251 120.8948 129.2454 125.3756 105.379 126.1639 111.1629 122.6732 111.0118 123.8985 125.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 4 12 12 13 13 10 10 13 13 12 12 11 11 5 5 6 6 2 2 7 7 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 12 12 11 11 11 11 11 11 11 11 7 11 7 11 7 11 2 11 2 11 8 14 8 14 9 10 7 14 8 10 8 10 8 9 8 9 0.0071 179.9879 -105.9129 74.0679 105.9319 -74.0873 179.9865 0.0027 -0.0165 179.9997 0.001 179.9955 -179.996 -0.0015 179.9985 0.0061 -0.0043 -179.9987 179.9768 -0.0317 -0.0271 179.9644 -179.9902 0.0172 -0.0056 -179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 14 14 14 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= 3570 NPrTT= 18022 LenC2= 3249 LenP2D= 10916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.79D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00670 0.01268 0.01408 0.01596 0.01762 0.01865 0.01879 0.02021 0.08129 0.10025 0.11933 0.14236 0.15164 0.15934 0.16293 0.22827 0.23713 0.24989 0.25029 0.25123 0.25210 0.26086 0.27773 0.34112 0.35209 0.40442 0.41556 0.44890 0.45301 0.46338 0.49270 0.56132 0.63002 0.89628 1.01293 1.14708 RFO step: Lambda=-2.12707084D-06. 1 2 3 0.00184987 0.00000292 0.00000000 0.00000266 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 4.70728 3.04002 3.04000 3.52285 2.45813 2.41374 2.62108 2.62009 1.94937 2.60906 2.55606 2.75485 2.64631 2.05306 1.85434 1.85493 1.64727 2.15020 1.94140 1.94090 1.86579 2.14902 2.26837 1.83766 2.19878 2.00026 2.08414 2.13269 2.30304 1.84745 2.17291 1.92883 2.18144 1.94504 2.15448 2.18366 -0.00281 3.13967 -1.91074 1.23174 1.90567 -1.23503 -3.14096 -0.00006 0.00128 -3.14100 -0.00082 -3.14149 3.14005 -0.00061 3.14069 -0.00138 0.00135 -3.14119 -3.13871 0.00342 0.00038 -3.14067 -3.14148 -0.00036 0.00090 -3.14117 0.00014 -0.00008 -0.00008 -0.00049 -0.00014 -0.00003 0.00032 0.00003 -0.00013 -0.00016 0.00014 0.00007 0.00034 -0.00003 0.00001 0.00000 0.00012 -0.00016 0.00002 0.00009 0.00001 0.00007 -0.00007 0.00007 0.00003 -0.00019 0.00016 0.00000 0.00013 -0.00013 -0.00029 0.00005 0.00024 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00007 -0.00008 0.00006 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00000 0.00004 -0.00001 0.00005 0.00007 -0.00007 -0.00002 -0.00013 -0.00016 0.00012 0.00010 -0.00004 -0.00002 -0.00004 -0.00002 0.00072 0.00060 0.00060 -0.00182 0.00015 -0.00004 0.00019 -0.00019 0.00009 -0.00020 0.00009 0.00048 0.00011 0.00002 0.00024 0.00025 0.00009 0.00009 -0.00026 -0.00030 0.00016 -0.00014 -0.00002 0.00010 0.00021 -0.00003 -0.00018 0.00032 -0.00012 -0.00020 -0.00023 0.00006 0.00017 -0.00012 -0.00022 0.00034 -0.00001 0.00006 -0.00026 -0.00019 0.00023 0.00031 0.00004 -0.00001 0.00005 -0.00001 -0.00020 0.00003 -0.00020 0.00002 -0.00023 -0.00033 0.00032 0.00010 0.00033 0.00045 -0.00005 0.00007 0.00015 0.00005 0.00021 0.00011 0.00061 0.00003 0.00003 -0.00208 -0.00017 -0.00013 0.00042 0.00001 -0.00028 -0.00046 0.00008 0.00022 0.00062 -0.00008 0.00035 0.00036 0.00037 -0.00081 -0.00008 0.00019 0.00010 0.00027 -0.00036 -0.00015 0.00015 -0.00057 0.00042 -0.00005 0.00059 -0.00054 -0.00125 0.00044 0.00081 0.00016 0.00002 -0.00017 -0.00053 -0.00091 -0.00105 -0.00144 0.00007 -0.00031 -0.00037 -0.00008 0.00014 0.00044 0.00301 -0.00035 0.00245 -0.00091 0.00272 0.00456 -0.00464 -0.00121 -0.00184 -0.00394 0.00061 -0.00149 -0.00247 -0.00062 -0.00281 -0.00096 0.00133 0.00063 0.00063 -0.00390 -0.00002 -0.00017 0.00061 -0.00018 -0.00019 -0.00066 0.00017 0.00070 0.00074 -0.00006 0.00059 0.00061 0.00046 -0.00072 -0.00034 -0.00012 0.00025 0.00013 -0.00038 -0.00005 0.00036 -0.00060 0.00024 0.00027 0.00047 -0.00074 -0.00148 0.00049 0.00099 0.00004 -0.00021 0.00016 -0.00054 -0.00085 -0.00132 -0.00162 0.00030 -0.00001 -0.00033 -0.00009 0.00019 0.00043 0.00282 -0.00032 0.00225 -0.00089 0.00250 0.00423 -0.00432 -0.00112 -0.00151 -0.00350 0.00056 -0.00143 -0.00232 -0.00057 -0.00259 -0.00084 4.70860 3.04065 3.04063 3.51895 2.45811 2.41357 2.62170 2.61991 1.94918 2.60840 2.55623 2.75555 2.64705 2.05300 1.85493 1.85554 1.64773 2.14948 1.94106 1.94078 1.86604 2.14915 2.26799 1.83760 2.19914 1.99967 2.08438 2.13297 2.30351 1.84671 2.17143 1.92932 2.18243 1.94509 2.15427 2.18383 -0.00335 3.13883 -1.91206 1.23012 1.90597 -1.23504 -3.14129 -0.00015 0.00147 -3.14057 0.00199 3.14138 -3.14088 -0.00150 -3.14000 0.00286 -0.00297 3.14088 -3.14022 -0.00008 0.00094 3.14109 3.13939 -0.00093 -0.00169 3.14117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000488 0.000126 0.009287 0.001850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.935599e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 5 6 7 7 7 8 8 9 10 12 2 3 4 10 9 9 10 12 13 11 12 11 11 14 2.491 1.6087 1.6087 1.8642 1.3008 1.2773 1.387 1.3865 1.0316 1.3807 1.3526 1.4578 1.4004 1.0864 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 1 1 1 3 3 4 10 10 12 11 5 5 6 2 2 7 8 8 9 7 7 8 2 2 2 2 2 2 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 10 4 10 10 12 13 13 12 6 11 11 7 11 11 9 10 10 8 14 14 106.2458 106.2799 94.3817 123.1975 111.2341 111.2052 106.9019 123.1301 129.968 105.29 125.9808 114.6067 119.4123 122.1944 131.9542 105.8514 124.4987 110.5139 124.9875 111.4429 123.4425 125.1146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-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 1 1 3 3 4 4 12 12 13 13 10 10 13 13 12 12 11 11 5 5 6 6 2 2 7 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 12 12 11 11 11 11 11 11 11 7 11 7 11 7 11 2 11 2 11 8 14 8 14 9 10 7 14 8 10 8 10 8 9 8 -0.1608 179.8901 -109.4774 70.5735 109.1869 -70.7622 -179.964 -0.0033 0.0736 -179.9658 -0.0471 180.0061 -180.0882 -0.035 -180.0519 -0.0788 0.0771 180.0229 -179.8349 0.1959 0.0219 180.0527 180.0067 -0.0204 0.0515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 0 209.56779999999992 AuxInfo=1/0/N:12,11,10,1,8,7,9,5,6,3,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,5.2,8.1,9.1,10.1,11.1/rA:14ClSO1O1O1O1NN2NC3C3C3HH/rB:s1;s2;s2;;;;;s5s6;s2s7;s8s9s10;s7s8;s7;s12;/rC:;;;;;;;;;;;;;; 0.000000 2.157866 0.000000 2.833388 1.412700 0.000000 2.833533 1.412763 2.526419 0.000000 4.765885 2.636190 2.815282 2.815593 0.000000 6.330104 4.419015 4.674232 4.673928 2.177340 0.000000 2.977487 2.818371 3.663488 3.663553 4.035815 4.552417 0.000000 5.022718 3.970930 4.606338 4.606440 3.555571 2.909139 2.277919 0.000000 5.150905 3.217632 3.550819 3.550787 1.229436 1.201583 3.644513 2.547138 0.000000 2.870042 1.732097 2.607102 2.607050 2.699604 3.618434 1.382876 2.303069 2.536242 0.000000 4.277620 2.798219 3.412716 3.412779 2.247330 2.334384 2.223721 1.378848 1.477355 1.412889 0.000000 4.380120 3.946400 4.693312 4.693446 4.390677 4.197951 1.402693 1.361004 3.615579 2.243939 2.175443 0.000000 2.513600 3.116569 3.952992 3.953020 4.839267 5.546770 1.017396 3.255928 4.589183 2.143061 3.212456 2.171642 0.000000 5.072990 4.944621 5.681268 5.681408 5.463591 5.084352 2.201903 2.175617 4.629861 3.285806 3.229532 1.086601 2.620950 0.000000 1.2259312 0.6476184 0.4634319 -18.82212 -14.26552 -14.14436 -14.07307 -10.03908 -10.03766 -10.03657 -9.20705 -7.99780 -7.03112 -7.02021 -7.01894 -6.01803 -6.01430 -6.01248 -1.21678 -1.17136 -1.05809 -1.05082 -1.02541 -0.89601 -0.82805 -0.79591 -0.73963 -0.67870 -0.64488 -0.58487 -0.56618 -0.54577 -0.52715 -0.52172 -0.50778 -0.48493 -0.47675 -0.46402 -0.45142 -0.35080 -0.34677 -0.34575 -0.33381 -0.33258 -0.32010 -0.31210 -0.29971 -0.29531 -0.29031 -0.28939 -0.28430 -0.15926 -0.14221 -0.10364 -0.06235 -0.04742 0.00296 0.01756 0.05225 0.07983 0.10501 0.12295 0.12430 0.14718 0.16201 0.20814 0.21386 0.22486 0.25058 0.27651 0.28125 0.30407 0.31405 0.32886 0.35440 0.36510 0.39933 0.42505 0.44881 0.46179 0.46555 0.46563 0.50344 0.51770 0.53153 0.53807 0.54004 0.55822 0.57361 0.57362 0.62012 0.62277 0.63944 0.65643 0.66790 0.69331 0.69503 0.72181 0.72401 0.73394 0.76978 0.80150 0.80836 0.81589 0.84866 0.86285 0.91933 0.97751 1.03366 1.05981 1.11540 1.25432 1.27850 1.41461 1.42475 1.46503 1.62250 1.78052 5.00441 5.09150 5.11061 5.84224 5.87504 5.89759 7.36243 8.58958 22.29230 22.39633 22.58181 31.26999 31.36496 31.46919 41.42102 41.45464 41.47365 41.55840 191.63338 217.46243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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-198.7540 -2.0432 -2.5281 11.7113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.56779999999992 AuxInfo=1/0/N:12,11,10,8,7,9,5,6,3,4,2;1/E:(7,8)(9,10);/CRV:1.3,2.3,3.3,4.2,7.1,8.1,9.1,10.1,11.3;/rA:14Cl0S3O1O1O1O1NN2NC3C3C3HH/rB:;s2;s2;;;;;s5s6;s2s7;s8s9s10;s7s8;s7;s12;/rC:;;;;;;;;;;;;;; 0.000000 2.490983 0.000000 3.321909 1.608710 0.000000 3.322591 1.608700 2.830157 0.000000 5.387230 2.973349 3.180755 3.181509 0.000000 6.834788 4.764315 5.093574 5.096823 2.296915 0.000000 3.085406 2.855590 3.866462 3.863797 4.141869 4.570084 0.000000 5.235062 4.120629 4.877757 4.877708 3.622298 2.867167 2.263424 0.000000 5.615874 3.487854 3.895646 3.898355 1.300786 1.277295 3.637688 2.512241 0.000000 3.223329 1.864213 2.869769 2.869270 2.802627 3.667172 1.387018 2.285237 2.535223 0.000000 4.622870 2.987786 3.706658 3.707363 2.323019 2.363375 2.223942 1.380654 1.457803 1.400368 0.000000 4.457827 4.022605 4.916464 4.914208 4.471093 4.165573 1.386490 1.352610 3.584683 2.228090 2.172715 0.000000 2.392063 3.029328 4.050225 4.046897 4.930625 5.574899 1.031563 3.266602 4.582385 2.133523 3.214463 2.196350 0.000000 5.039658 4.995581 5.883410 5.880510 5.541806 5.031439 2.182424 2.168058 4.595234 3.270183 3.227041 1.086434 2.650397 0.000000 1.1197206 0.5527896 0.4084000 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= 136 136 136 136 136 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 3570 NPrTT= 18022 LenC2= 3196 LenP2D= 10632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.88D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1436.96380272680 -1436.38000443119 0.583798295615 -1437.33790392618 -0.957899494997 -1437.43904092609 -0.101136999904 -1437.49557564392 -0.056534717829 -1437.50702354083 -0.011447896919 -1437.56745263968 -0.060429098842 -1437.57340862100 -0.005955981326 -1437.57384318422 -0.000434563219 -1437.57387333682 -0.000030152593 -1437.57388390700 -0.000010570181 -1437.57385259481 0.000031312190 -1437.57385090295 0.000001691858 -1437.57385297835 -0.000002075402 -1437.57385286367 0.000000114679 -1437.57385300576 -0.000000142093 -1437.57385300860 -0.000000002832 -1437.57385300880 -0.000000000205 -1437.57385300903 -0.000000000227 -1437.57385300905 -0.000000000023 -1437.57385300906 -0.000000000012 -1437.57385301 21 1.435114229606e+03 -5.364715917330e+03 1.507915057786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193983. IVT= 79058 IEndB= 79058 NGot= 939524096 MDV= 890731654 LenX= 890731654 LenY= 890711613 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.78631883e-01 -2.63322428e+00 -3.89999566e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 16 8 8 8 8 7 7 7 6 6 6 1 1 -0.060480425 -0.047432657 -0.001155961 0.029837906 -0.132511438 -0.001502871 -0.013852891 0.110015281 -0.200440015 -0.017061636 0.104355293 0.203089027 -0.060058401 0.070665395 0.000482357 0.102661320 0.010905733 0.001005797 0.018413165 -0.004108306 0.000092612 -0.002785966 -0.004710183 -0.000091966 -0.035316810 -0.073862014 -0.001314508 0.055529100 -0.027581871 0.000043608 -0.009087871 -0.019514156 -0.000330675 0.000142321 0.014549314 0.000209463 -0.007005812 -0.000557549 -0.000074799 -0.000934001 -0.000212840 -0.000012071 0.203089027 0.061755873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1437.68543546965 -1437.68544671816 -0.000011248512 -1437.68533698911 0.000109729051 -1437.68545793205 -0.000120942939 -1437.68547355067 -0.000015618625 -1437.68547399647 -0.000000445800 -1437.68547413543 -0.000000138958 -1437.68547415942 -0.000000023992 -1437.68547417397 -0.000000014550 -1437.68547417470 -0.000000000729 -1437.68547417470 -0.000000000002 -1437.68547417474 -0.000000000036 -1437.68547417 12 1.433099459907e+03 -5.241397021842e+03 1.448015468623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193983. IVT= 79058 IEndB= 79058 NGot= 939524096 MDV= 890731654 LenX= 890731654 LenY= 890711613 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.724238 -88.369453 -18.853163 -18.853161 -18.840411 -18.837059 -14.252571 -14.147264 -14.081490 -10.058886 -10.051466 -10.043469 -9.201708 -7.960361 -7.026503 -7.015476 -7.014007 -5.980510 -5.979288 -5.976455 -1.150514 -1.052253 -1.034520 -0.995659 -0.964701 -0.901219 -0.809464 -0.763946 -0.736014 -0.688952 -0.651202 -0.584684 -0.573672 -0.518754 -0.516104 -0.510941 -0.487763 -0.479021 -0.478723 -0.459801 -0.456191 -0.344019 -0.331359 -0.325593 -0.324414 -0.321826 -0.309836 -0.301581 -0.296951 -0.296434 -0.293381 -0.292209 -0.275805 -0.226396 -0.176344 -0.140170 -0.109921 -0.068186 -0.061379 0.006380 0.008080 0.041704 0.062486 0.088850 0.091417 0.139826 0.151491 0.196036 0.206804 0.208456 0.223684 0.266223 0.280426 0.305125 0.308515 0.317240 0.322110 0.354988 0.383111 0.422725 0.428830 0.443505 0.449769 0.451091 0.479107 0.509807 0.520015 0.529789 0.552568 0.562741 0.564643 0.576942 0.612332 0.625987 0.630000 0.655685 0.673205 0.692780 0.695865 0.708441 0.715807 0.726761 0.753916 0.754374 0.790649 0.803995 0.830203 0.870166 0.883566 0.936162 1.008218 1.038529 1.109479 1.245759 1.269773 1.284981 1.370231 1.420941 1.547363 1.708141 4.981798 4.989466 5.065376 5.843576 5.869886 5.902563 7.259116 8.557101 22.265160 22.384437 22.570594 31.282260 31.352027 31.458853 41.320249 41.341872 41.415635 41.511900 191.494805 217.413774 137.017334 121.098293 29.117752 29.117995 29.116466 29.116858 22.046645 22.044165 22.046386 15.954055 15.953721 15.955835 21.399748 18.407374 20.482519 20.496703 20.499074 17.468902 17.474050 17.480034 2.494295 2.549915 1.954872 2.809520 2.901521 2.141005 2.050852 2.900273 2.526316 2.458100 1.778414 2.211037 2.015812 2.269282 1.575532 2.265671 1.692073 2.147032 2.394859 2.000364 2.271245 1.699520 2.193186 2.134893 2.356453 2.151917 2.286068 2.462099 2.186912 1.899908 2.433211 2.437850 2.605815 3.105646 2.577269 3.327981 2.066944 2.993348 2.327373 2.168382 3.017696 2.843643 1.935980 2.549614 1.985740 2.281572 1.761151 2.340082 1.308265 1.811422 1.853162 1.466413 1.986672 1.793726 1.705931 2.182736 2.423740 3.266368 3.442575 2.739901 2.711815 2.912015 2.913736 2.251000 2.181161 2.615513 2.349957 2.757299 2.311150 2.264597 2.517332 2.365670 2.500268 2.815889 2.596250 2.937542 2.599749 2.662257 2.467955 2.645681 2.761929 2.602074 2.987569 2.588320 2.468773 2.776504 2.932083 2.785230 2.779345 2.889706 3.082280 2.921607 2.791459 3.782348 4.901847 3.807871 4.600724 4.423874 4.917026 5.356791 13.889752 13.851759 13.802326 16.515389 16.524076 16.536083 29.740819 34.707417 57.404245 57.398726 57.398981 80.068514 80.073378 80.069257 105.858315 105.856823 105.850268 105.838436 495.327307 561.618125 1.433099459907D+03 PT723S 2018-03-15T03:35:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S O O O O N N N C C C H H -0.128988 0.903270 -0.431477 -0.431501 -0.175647 -0.108934 -0.326858 0.008581 0.107504 0.012474 0.085621 -0.155938 0.357124 0.284768 0.00000 -18.83706 -14.25257 -14.14726 -14.08149 -10.05889 -10.05147 -10.04347 -9.20171 -7.96036 -7.02650 -7.01548 -7.01401 -5.98051 -5.97929 -5.97646 -1.15051 -1.05225 -1.03452 -0.99566 -0.96470 -0.90122 -0.80946 -0.76395 -0.73601 -0.68895 -0.65120 -0.58468 -0.57367 -0.51875 -0.51610 -0.51094 -0.48776 -0.47902 -0.47872 -0.45980 -0.45619 -0.34402 -0.33136 -0.32559 -0.32441 -0.32183 -0.30984 -0.30158 -0.29695 -0.29643 -0.29338 -0.29221 -0.27580 -0.22640 -0.17634 -0.14017 -0.10992 -0.06819 -0.06138 0.00638 0.00808 0.04170 0.06249 0.08885 0.09142 0.13983 0.15149 0.19604 0.20680 0.20846 0.22368 0.26622 0.28043 0.30512 0.30852 0.31724 0.32211 0.35499 0.38311 0.42272 0.42883 0.44351 0.44977 0.45109 0.47911 0.50981 0.52002 0.52979 0.55257 0.56274 0.56464 0.57694 0.61233 0.62599 0.63000 0.65569 0.67320 0.69278 0.69587 0.70844 0.71581 0.72676 0.75392 0.75437 0.79065 0.80399 0.83020 0.87017 0.88357 0.93616 1.00822 1.03853 1.10948 1.24576 1.26977 1.28498 1.37023 1.42094 1.54736 1.70814 4.98180 4.98947 5.06538 5.84358 5.86989 5.90256 7.25912 8.55710 22.26516 22.38444 22.57059 31.28226 31.35203 31.45885 41.32025 41.34187 41.41564 41.51190 191.49481 217.41377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72424 -88.36945 -18.85316 -18.85316 -18.84041 -18.83706 -14.25257 -14.14726 -14.08149 -10.05889 -10.05147 -10.04347 -9.20171 -7.96036 -7.02650 -7.01548 -7.01401 -5.98051 -5.97929 -5.97646 -1.15051 -1.05225 -1.03452 -0.99566 -0.96470 -0.90122 -0.80946 -0.76395 -0.73601 -0.68895 -0.65120 -0.58468 -0.57367 -0.51875 -0.51610 -0.51094 -0.48776 -0.47902 -0.47872 -0.45980 -0.45619 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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S 0.74387 1.22398 0.97452 1.01271 1.08551 0.94599 1.79229 1.79130 1.80224 0.22965 0.22970 0.22857 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0.46306 0.18016 0.50475 0.20589 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S O O O O N N N C C C H H -0.220312 0.931031 -0.398691 -0.398749 -0.193912 -0.138971 -0.311322 0.003351 0.079577 -0.050080 0.195613 -0.143673 0.356777 0.289359 0.00000 -2.21638449e-01 -2.53292301e+00 -3.56665131e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5633 -6.4380 -0.0907 6.4633 -101.7536 -76.3525 -85.9611 0.8432 -0.1147 0.0739 -13.7312 11.6699 2.0613 0.8432 -0.1147 0.0739 106.3497 -48.6339 -0.5958 35.5103 3.2909 -0.5777 49.9247 1.7697 -0.9517 -0.1810 -2273.8993 -858.9915 -218.6697 -76.9525 -9.1474 -73.2454 -4.1803 -6.8857 -6.0326 -527.7564 -392.6156 -213.5540 -2.4585 -3.2263 -4.1244 0 -1437.6854742 9.859E-9 2.123E-4 -10.2088364,8.676285,1.5325513,0.6268751,-0.0852618,0.0549723 C01 [X(C3H2Cl1N3O4S1)] -0.2216384 -2.532923 -0.0356665 @ -0.000109193 -0.000092296 -0.000009981 0.000401180 -0.000411446 0.000042237 0.000020835 0.000046864 0.000114557 -0.000007096 0.000046856 -0.000116795 0.000012959 -0.000161604 -0.000128533 -0.000038234 0.000067679 -0.000102706 -0.000172948 -0.000273174 0.000034931 0.000106950 0.000303352 0.000175316 0.000324826 0.000033384 0.000311748 -0.000650056 0.000670994 0.000023256 0.000006732 -0.000075886 -0.000200415 -0.000072970 -0.000178687 -0.000148585 0.000157029 -0.000010822 0.000008404 0.000019987 0.000034785 -0.000003435 209.56779999999992 AuxInfo=1/0/N:12,11,10,8,7,9,5,6,3,4,2;1/E:(7,8)(9,10);/CRV:1.3,2.3,3.3,4.2,7.1,8.1,9.1,10.1,11.3;/rA:14Cl0S3O1O1O1O1NN2NC3C3C3HH/rB:;s2;s2;;;;;s5s6;s2s7;s8s9s10;s7s8;s7;s12;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000272028 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H2ClN3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.56779999999992 0 1 AuxInfo=1/0/N:12,11,10,8,7,9,5,6,3,4,2;1/E:(7,8)(9,10);/CRV:1.3,2.3,3.3,4.2,7.1,8.1,9.1,10.1,11.3;/rA:14Cl0S3O1O1O1O1NN2NC3C3C3HH/rB:;s2;s2;;;;;s5s6;s2s7;s8s9s10;s7s8;s7;s12;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31156.inp" -scrdir="/scratch/" chk=000272028-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 000272028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 32 16 16 16 16 14 14 14 12 12 12 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 0 0 0 0 0 2 2 2 0 0 0 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 (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| 0.000737 0.000223 0.008316 0.003580 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.531036e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 922.5966687472 140 320 140 53 53 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.56779999999992 AuxInfo=1/0/N:12,11,10,8,7,9,5,6,3,4,2;1/E:(7,8)(9,10);/CRV:1.3,2.3,3.3,4.2,7.1,8.1,9.1,10.1,11.3;/rA:14Cl0S3O1O1O1O1NN2NC3C3C3HH/rB:;s2;s2;;;;;s5s6;s2s7;s8s9s10;s7s8;s7;s12;/rC:;;;;;;;;;;;;;; 0.000000 2.490983 0.000000 3.321908 1.608710 0.000000 3.322590 1.608700 2.830156 0.000000 5.387230 2.973348 3.180754 3.181509 0.000000 6.834788 4.764315 5.093574 5.096823 2.296915 0.000000 3.085405 2.855590 3.866462 3.863796 4.141868 4.570084 0.000000 5.235062 4.120629 4.877756 4.877708 3.622297 2.867167 2.263424 0.000000 5.615873 3.487853 3.895646 3.898355 1.300786 1.277295 3.637688 2.512240 0.000000 3.223329 1.864214 2.869769 2.869271 2.802627 3.667172 1.387017 2.285237 2.535223 0.000000 4.622870 2.987786 3.706658 3.707363 2.323019 2.363375 2.223942 1.380653 1.457803 1.400368 0.000000 4.457827 4.022605 4.916464 4.914208 4.471093 4.165573 1.386491 1.352611 3.584683 2.228090 2.172714 0.000000 2.392062 3.029328 4.050225 4.046897 4.930625 5.574899 1.031563 3.266603 4.582385 2.133523 3.214463 2.196350 0.000000 5.039658 4.995581 5.883410 5.880510 5.541806 5.031440 2.182424 2.168058 4.595234 3.270182 3.227041 1.086434 2.650398 0.000000 C3H2ClN3O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.56779999999992 AuxInfo=1/0/N:12,11,10,8,7,9,5,6,3,4,2;1/E:(7,8)(9,10);/CRV:1.3,2.3,3.3,4.2,7.1,8.1,9.1,10.1,11.3;/rA:14Cl0S3O1O1O1O1NN2NC3C3C3HH/rB:;s2;s2;;;;;s5s6;s2s7;s8s9s10;s7s8;s7;s12;/rC:;;;;;;;;;;;;;; 1.1197208 0.5527896 0.4084001 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= 3570 NPrTT= 18022 LenC2= 3196 LenP2D= 10632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.88D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1436.99166604683 -1437.02991058471 -0.038244537888 -1434.25710619428 2.772804390437 -1436.63662394665 -2.379517752369 -1437.41206374089 -0.775439794246 -1437.43634131428 -0.024277573388 -1437.54522639631 -0.108885082029 -1437.61005333603 -0.064826939720 -1437.63832984561 -0.028276509586 -1437.68175694331 -0.043427097694 -1437.68171611933 0.000040823982 -1437.68507945585 -0.003363336522 -1437.68537657801 -0.000297122157 -1437.68538723777 -0.000010659769 -1437.68539014437 -0.000002906592 -1437.68550619759 -0.000116053227 -1437.68550612021 0.000000077383 -1437.68550567267 0.000000447543 -1437.68550624643 -0.000000573761 -1437.68550637157 -0.000000125140 -1437.68550638780 -0.000000016237 -1437.68550638864 -0.000000000839 -1437.68550638872 -0.000000000073 -1437.68550638875 -0.000000000038 -1437.68550638877 -0.000000000021 -1437.68550639 25 1.433099184586e+03 -5.241396409161e+03 1.448015049439e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194207. IVT= 79282 IEndB= 79282 NGot= 939524096 MDV= 890731430 LenX= 890731430 LenY= 890711389 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= 9870 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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=50119470. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.02D-14 2.22D-09 XBig12= 8.89D+02 1.56D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.02D-14 2.22D-09 XBig12= 1.15D+03 1.01D+01. 42 vectors produced by pass 2 Test12= 1.02D-14 2.22D-09 XBig12= 6.97D+00 6.70D-01. 42 vectors produced by pass 3 Test12= 1.02D-14 2.22D-09 XBig12= 2.30D-02 3.30D-02. 42 vectors produced by pass 4 Test12= 1.02D-14 2.22D-09 XBig12= 1.65D-05 4.03D-04. 22 vectors produced by pass 5 Test12= 1.02D-14 2.22D-09 XBig12= 3.01D-09 9.81D-06. 3 vectors produced by pass 6 Test12= 1.02D-14 2.22D-09 XBig12= 5.58D-13 1.03D-07. 2 vectors produced by pass 7 Test12= 1.02D-14 2.22D-09 XBig12= 3.56D-16 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 237 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.844 1.956 121.587 0.007 -0.005 60.232 444.283 35.307 361.746 0.113 -0.157 212.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT420.900S 2018-03-15T03:37:34.000+01:00 -100.72427 -88.36945 -18.85316 -18.85316 -18.84041 -18.83704 -14.25257 -14.14726 -14.08151 -10.05890 -10.05148 -10.04347 -9.20174 -7.96036 -7.02653 -7.01551 -7.01404 -5.98051 -5.97929 -5.97646 -1.15051 -1.05226 -1.03452 -0.99565 -0.96470 -0.90122 -0.80947 -0.76396 -0.73602 -0.68895 -0.65121 -0.58469 -0.57368 -0.51875 -0.51610 -0.51094 -0.48777 -0.47902 -0.47872 -0.45980 -0.45619 -0.34403 -0.33136 -0.32560 -0.32442 -0.32183 -0.30984 -0.30158 -0.29696 -0.29644 -0.29339 -0.29221 -0.27580 -0.22640 -0.17634 -0.14018 -0.10992 -0.06819 -0.06139 0.00637 0.00808 0.04170 0.06247 0.08883 0.09141 0.13982 0.15143 0.19597 0.20674 0.20839 0.22367 0.26619 0.28040 0.30511 0.30847 0.31720 0.32207 0.35497 0.38309 0.42270 0.42881 0.44347 0.44977 0.45110 0.47912 0.50982 0.52001 0.52982 0.55258 0.56272 0.56463 0.57694 0.61232 0.62602 0.63000 0.65577 0.67321 0.69278 0.69586 0.70847 0.71584 0.72676 0.75394 0.75436 0.79057 0.80400 0.83023 0.87017 0.88352 0.93619 1.00815 1.03851 1.10946 1.24572 1.26978 1.28495 1.37022 1.42091 1.54740 1.70819 4.98181 4.98945 5.06539 5.84360 5.86995 5.90258 7.25913 8.55710 22.26515 22.38444 22.57058 31.28227 31.35202 31.45884 41.32025 41.34187 41.41564 41.51191 191.49481 217.41374 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S O O O O N N N C C C H H -0.220234 0.931067 -0.398654 -0.398710 -0.193886 -0.138948 -0.311170 0.003380 0.079598 -0.050283 0.195438 -0.143761 0.356758 0.289404 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O O O O N N N C C C -0.220234 0.931067 -0.398654 -0.398710 -0.193886 -0.138948 0.045588 0.003380 0.079598 -0.050283 0.195438 0.145643 0.00000 5.81363776e-01 2.47552069e+00 1.85621674e-03 1.55843742e+02 1.95628159e+00 1.21587230e+02 7.26989612e-03 -4.85026643e-03 6.02320231e+01 -5.9835 -3.4556 -0.0018 -0.0006 -0.0005 7.7927 38.1576 71.1729 106.5559 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 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 38.1030 71.1680 106.5558 123.5409 152.3618 169.6520 195.7656 205.5373 247.7678 263.9167 310.3442 376.6635 407.5577 442.3471 547.2515 594.9197 631.1384 720.6469 740.0421 799.8512 826.2402 834.1913 894.7055 968.4315 979.4278 1114.8010 1173.2134 1189.6788 1285.7576 1303.4321 1354.8465 1391.2962 1436.3846 1468.3567 3259.6152 3403.7844 13.4251 14.9322 15.4151 11.3696 18.1474 17.1409 7.3510 18.1722 16.3750 8.1206 10.0369 19.3281 20.3374 12.2545 10.5336 9.8970 3.9242 13.0167 14.3771 1.1730 18.1137 1.3521 8.7830 5.1397 20.5604 2.0711 2.5777 4.0625 8.0869 5.1764 2.8913 12.0932 3.0999 6.0331 1.1005 1.0850 0.0115 0.0446 0.1031 0.1022 0.2482 0.2907 0.1660 0.4523 0.5923 0.3333 0.5696 1.6156 1.9903 1.4128 1.8587 2.0638 0.9210 3.9829 4.6391 0.4421 7.2857 0.5544 4.1424 2.8400 11.6206 1.5165 2.0904 3.3877 7.8768 5.1815 3.1270 13.7921 3.7682 7.6639 6.8896 7.4062 2.4478 0.0947 3.0651 2.5048 3.9778 2.4733 1.0527 3.3369 13.6778 13.8026 4.3034 73.8737 87.8568 3.3117 31.5404 10.1545 10.9445 0.0253 46.7661 112.5379 51.2922 0.4710 17.7619 6.1488 54.9985 13.9378 60.0852 77.2048 34.9306 49.6961 32.7433 135.0756 74.3412 12.8284 2.4604 137.5634 17 16 8 8 8 8 7 7 7 6 6 6 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