Gaussian 09 GINC-KIMIK2034 CBGUSER 000025801 EM64L-G09RevD.01 29-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 197.5983999999999 0 1 AuxInfo=1/0/N:9,8,12,7,6,11,10,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20ClSO1O1NC3C3C3CC3C3C3HHHHHHHH/rB:;s2;s2;;s2;s6;s6;s2;s5;s1s7s10;s8s10;s7;s8;s9;s9;s9;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3097.inp" -scrdir="/scratch/" chk=000025801.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000025801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 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 (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 2 2 2 2 5 5 5 6 6 7 7 8 8 9 9 9 10 10 12 11 3 4 6 9 10 19 20 7 8 11 13 12 14 15 16 17 11 12 18 1.7275 1.456 1.4565 1.7461 1.7785 1.4131 1.0113 1.0113 1.3948 1.3949 1.3948 1.0873 1.3948 1.0863 1.0916 1.0916 1.0921 1.3949 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 10 10 19 2 2 7 6 6 11 6 6 12 2 2 2 15 15 16 5 5 11 1 1 7 8 8 10 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 4 6 9 6 9 9 19 20 20 7 8 8 11 13 13 12 14 14 15 16 17 16 17 17 11 12 12 7 10 10 10 18 18 119.75 107.9398 107.8925 108.9037 106.9356 104.3744 119.7255 120.193 120.0814 120.032 119.9668 120.0012 120.0024 120.3443 119.6518 120.0005 121.2177 118.7806 109.004 108.974 108.0776 110.8591 109.9466 109.9214 121.3237 118.6729 120.0034 118.5125 121.491 119.9965 119.996 119.2233 120.7807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3 3 4 4 9 9 3 3 3 4 4 4 6 6 6 19 19 20 20 2 2 8 8 2 2 7 7 6 6 13 13 6 6 14 14 5 5 12 12 5 5 11 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 7 8 7 8 7 8 15 16 17 15 16 17 15 16 17 11 12 11 12 11 13 11 13 12 14 12 14 1 10 1 10 10 18 10 18 1 7 1 7 8 18 8 18 24.5892 -155.3946 156.0556 -23.9282 -90.0146 90.0016 -175.4334 -54.3257 65.0968 54.5223 175.6299 -64.9476 -60.7961 60.3116 179.734 0.0542 -179.9665 179.9661 -0.0546 -179.9886 0.4555 -0.0048 -179.5607 179.9838 -0.4136 0.0 179.6026 179.9939 0.0 -0.4471 179.5591 0.0095 179.9143 -179.6027 0.3021 -0.0051 179.9885 -179.9842 0.0095 -179.9939 0.1029 -0.0143 -179.9175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 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 20 20 20 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= 4656 NPrTT= 22852 LenC2= 4236 LenP2D= 14087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.45D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00654 0.01084 0.01519 0.01522 0.01732 0.02000 0.02144 0.02157 0.02157 0.02157 0.02159 0.02178 0.02753 0.06429 0.06703 0.08805 0.08967 0.11924 0.13242 0.15814 0.15992 0.15999 0.16000 0.16000 0.16026 0.16311 0.17231 0.18268 0.22238 0.22568 0.24641 0.24952 0.25000 0.25280 0.25616 0.28073 0.32261 0.34608 0.34626 0.34799 0.35140 0.35206 0.35503 0.39618 0.42411 0.42841 0.43851 0.45765 0.45772 0.46483 0.46534 0.48329 0.50264 0.93205 RFO step: Lambda=-7.14960472D-06. 1 2 3 0.00261261 0.00000482 0.00000000 0.00000461 0.00000107 0.00000107 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3.45981 3.09278 3.09306 3.56130 3.62788 2.61323 1.92339 1.91908 2.65688 2.65545 2.64502 2.06802 2.65619 2.06874 2.07511 2.07521 2.07587 2.69980 2.70182 2.07017 2.14335 1.87293 1.85943 1.87345 1.86020 1.83227 2.09558 2.10785 2.07930 2.05903 2.07426 2.14801 2.04481 2.10981 2.12805 2.06840 2.09738 2.11693 1.86427 1.86321 1.82859 1.97368 1.96136 1.96093 2.11701 2.11882 2.04732 2.07951 2.06050 2.14314 2.11428 2.09348 2.07539 0.37255 -2.70502 2.70736 -0.37022 -1.60110 1.60452 -3.04120 -0.92505 1.15797 0.92603 3.04217 -1.15799 -1.05804 1.05811 3.14113 -0.01292 3.11913 -3.12180 0.01025 -3.10569 0.00238 -0.03102 3.07705 3.10288 -0.00589 0.02876 -3.08001 -3.13852 0.01199 0.03696 -3.09571 -0.00688 -3.13898 3.10151 -0.03059 0.00761 3.14037 -3.12482 0.00795 3.14020 -0.01079 -0.01057 3.12163 -0.00008 0.00066 0.00054 -0.00064 -0.00026 -0.00032 0.00005 0.00011 0.00020 0.00056 0.00007 0.00024 -0.00014 0.00017 0.00021 0.00020 0.00026 0.00072 0.00039 0.00011 0.00007 0.00004 -0.00011 -0.00006 -0.00007 0.00016 0.00009 -0.00003 -0.00006 0.00011 0.00017 -0.00028 0.00034 -0.00020 -0.00014 0.00013 -0.00019 0.00005 0.00032 0.00037 0.00004 -0.00027 -0.00018 -0.00019 -0.00010 0.00019 -0.00009 0.00022 -0.00001 -0.00020 0.00010 0.00000 -0.00010 -0.00007 -0.00003 0.00000 0.00004 -0.00003 0.00001 -0.00006 -0.00001 -0.00003 -0.00003 0.00003 0.00001 0.00000 0.00006 0.00004 0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00001 -0.00005 -0.00004 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00004 0.00006 0.00002 0.00002 -0.00004 -0.00003 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00125 0.00224 0.00218 -0.00314 -0.00091 0.00018 0.00002 0.00002 0.00034 0.00030 0.00056 0.00016 0.00039 0.00018 0.00016 0.00019 0.00013 -0.00003 0.00008 0.00003 0.00068 -0.00065 -0.00040 -0.00035 -0.00047 0.00141 0.00017 -0.00050 0.00033 0.00006 0.00021 -0.00034 0.00033 -0.00029 -0.00004 0.00011 0.00010 -0.00019 0.00077 0.00082 -0.00010 -0.00025 -0.00051 -0.00056 -0.00013 -0.00020 0.00035 -0.00025 0.00064 -0.00039 -0.00011 -0.00022 0.00033 -0.00096 0.00023 -0.00082 0.00036 -0.00086 0.00032 -0.00005 0.00052 0.00022 -0.00030 0.00027 -0.00003 -0.00033 0.00024 -0.00006 -0.00122 0.00078 -0.00110 0.00091 -0.00088 -0.00053 -0.00209 -0.00174 0.00112 0.00036 0.00235 0.00159 0.00201 0.00121 0.00167 0.00086 -0.00169 -0.00154 -0.00092 -0.00077 0.00051 0.00129 -0.00142 -0.00063 -0.00107 -0.00122 0.00086 0.00071 -0.00027 0.00042 0.00030 -0.00202 -0.00139 -0.00059 0.00002 0.00019 0.00010 0.00084 -0.00035 0.00043 -0.00071 0.00022 0.00037 0.00033 0.00055 0.00127 0.00051 0.00020 0.00018 0.00072 -0.00068 -0.00001 -0.00064 0.00050 0.00035 0.00008 -0.00047 0.00045 0.00062 -0.00111 0.00132 -0.00093 -0.00048 0.00046 -0.00103 0.00047 0.00148 0.00173 -0.00002 -0.00088 -0.00100 -0.00091 -0.00028 0.00058 -0.00033 0.00088 -0.00022 -0.00068 0.00037 0.00015 -0.00052 -0.00185 -0.00111 -0.00110 -0.00036 -0.00160 -0.00086 -0.00076 -0.00006 -0.00030 -0.00008 0.00061 0.00038 -0.00002 0.00067 0.00044 0.00163 -0.00211 0.00287 -0.00087 0.00252 -0.00050 0.00182 -0.00120 -0.00331 -0.00012 -0.00260 0.00059 -0.00280 -0.00119 0.00026 0.00186 0.00271 0.00242 -0.00055 -0.00084 -0.00062 -0.00221 0.00297 0.00138 0.00146 0.00176 -0.00213 -0.00184 -0.00152 0.00266 0.00248 -0.00516 -0.00230 -0.00041 0.00004 0.00021 0.00044 0.00114 0.00021 0.00059 -0.00032 0.00040 0.00054 0.00052 0.00068 0.00123 0.00058 0.00023 0.00085 0.00007 -0.00109 -0.00036 -0.00111 0.00191 0.00052 -0.00042 -0.00015 0.00051 0.00083 -0.00145 0.00165 -0.00122 -0.00051 0.00057 -0.00093 0.00028 0.00225 0.00255 -0.00011 -0.00113 -0.00151 -0.00147 -0.00041 0.00038 0.00002 0.00063 0.00043 -0.00107 0.00026 -0.00008 -0.00019 -0.00280 -0.00088 -0.00193 0.00000 -0.00247 -0.00054 -0.00081 0.00045 -0.00008 -0.00038 0.00088 0.00034 -0.00035 0.00091 0.00037 0.00040 -0.00133 0.00177 0.00004 0.00164 -0.00103 -0.00027 -0.00294 -0.00219 0.00024 -0.00025 0.00219 -0.00079 0.00002 0.00193 0.00273 0.00102 0.00088 -0.00147 -0.00161 -0.00012 -0.00091 0.00155 0.00075 0.00040 0.00054 -0.00127 -0.00113 3.45829 3.09544 3.09554 3.55614 3.62558 2.61283 1.92344 1.91929 2.65732 2.65659 2.64523 2.06861 2.65587 2.06913 2.07565 2.07573 2.07655 2.70103 2.70240 2.07040 2.14420 1.87299 1.85834 1.87309 1.85909 1.83418 2.09610 2.10743 2.07916 2.05954 2.07509 2.14655 2.04646 2.10860 2.12754 2.06897 2.09645 2.11721 1.86652 1.86576 1.82848 1.97255 1.95985 1.95946 2.11660 2.11919 2.04734 2.08015 2.06093 2.14207 2.11454 2.09340 2.07521 0.36975 -2.70590 2.70543 -0.37022 -1.60357 1.60397 -3.04201 -0.92460 1.15788 0.92565 3.04305 -1.15765 -1.05839 1.05902 3.14150 -0.01252 3.11779 -3.12003 0.01029 -3.10405 0.00136 -0.03130 3.07411 3.10069 -0.00565 0.02852 -3.07782 -3.13931 0.01200 0.03889 -3.09298 -0.00586 -3.13810 3.10004 -0.03220 0.00749 3.13946 -3.12327 0.00870 3.14060 -0.01025 -0.01184 3.12049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000715 0.000194 0.009632 0.002612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.073037e-06 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 2 2 2 2 5 5 5 6 6 7 7 8 8 9 9 9 10 10 12 11 3 4 6 9 10 19 20 7 8 11 13 12 14 15 16 17 11 12 18 1.8309 1.6366 1.6368 1.8846 1.9198 1.3829 1.0178 1.0155 1.406 1.4052 1.3997 1.0943 1.4056 1.0947 1.0981 1.0982 1.0985 1.4287 1.4297 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = 0.0004|-DE/DX = 0.0001 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 3 3 3 4 4 6 10 10 19 2 2 7 6 6 11 6 6 12 2 2 2 15 15 16 5 5 11 1 1 7 8 8 10 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 4 6 9 6 9 9 19 20 20 7 8 8 11 13 13 12 14 14 15 16 17 16 17 17 11 12 12 7 10 10 10 18 18 122.8048 107.3109 106.5376 107.3405 106.5814 104.9813 120.0679 120.7708 119.1352 117.9737 118.8462 123.0716 117.1592 120.8834 121.9285 118.5106 120.1708 121.2912 106.8149 106.7541 104.7707 113.0835 112.3777 112.3529 121.2959 121.3993 117.3026 119.1474 118.058 122.7928 121.1393 119.9473 118.9112 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 4 4 9 9 3 3 3 4 4 4 6 6 6 19 19 20 20 2 2 8 8 2 2 7 7 6 6 13 13 6 6 14 14 5 5 12 12 5 5 11 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 7 8 7 8 7 8 15 16 17 15 16 17 15 16 17 11 12 11 12 11 13 11 13 12 14 12 14 1 10 1 10 10 18 10 18 1 7 1 7 8 18 8 21.3456 -154.9863 155.12 -21.2119 -91.7361 91.932 -174.2479 -53.0017 66.3467 53.0574 174.3036 -66.3481 -60.6211 60.6251 179.9734 -0.7404 178.7127 -178.866 0.5871 -177.9431 0.1365 -1.7775 176.3022 177.7819 -0.3376 1.6481 -176.4715 -179.8241 0.687 2.1177 -177.3712 -0.394 -179.8501 177.7035 -1.7526 0.4359 179.9301 -179.0387 0.4554 179.9203 -0.6181 -0.6056 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.5983999999999 AuxInfo=1/0/N:9,8,12,7,6,11,10,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20ClSO1O1NC3C3C3CC3C3C3HHHHHHHH/rB:;s2;s2;;s2;s6;s6;s2;s5;s1s7s10;s8s10;s7;s8;s9;s9;s9;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.401732 0.000000 5.349640 1.455959 0.000000 6.524115 1.456545 2.519119 0.000000 3.043517 5.948545 6.551897 6.559838 0.000000 3.992346 1.746064 2.595119 2.611161 4.202523 0.000000 2.688873 2.726206 2.949950 3.860327 3.718061 1.394849 0.000000 4.516880 2.725349 3.844745 2.968234 3.696806 1.394879 2.415989 0.000000 6.038588 1.778523 2.621847 2.606506 6.618496 2.784559 3.571380 3.570425 0.000000 2.728956 4.535733 5.173415 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5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74381 1.22404 0.97446 1.00971 1.08817 0.92649 1.79627 1.78985 1.80270 0.22731 0.22781 0.22750 0.84664 0.76534 0.92111 0.79312 0.66869 0.96207 0.74089 1.22760 0.97448 1.00686 1.14878 0.41200 1.80019 1.80057 1.79983 0.20821 0.20709 0.20850 0.75473 0.76040 0.74648 0.47095 0.19966 0.42721 1.13253 0.85910 0.95392 1.02537 1.23053 0.99275 1.18832 0.46598 0.29879 0.43805 1.13253 0.85910 0.95410 1.02481 1.17843 1.03510 1.19727 0.42956 0.33164 0.44272 1.15903 0.83141 0.81082 0.76140 0.94288 0.99009 1.21808 0.19599 0.21998 0.56542 1.17417 0.81394 0.73860 0.55026 0.86437 0.94191 0.88442 -0.09513 0.05199 0.26273 1.17434 0.81398 0.75125 0.52247 0.90642 0.96611 0.75785 -0.06340 0.20400 0.19724 1.17436 0.81403 0.75420 0.52394 0.93788 0.94163 0.74609 0.02877 0.10283 0.21278 1.17412 0.81422 0.72928 0.76214 0.96515 0.97069 0.84347 0.23957 0.19769 0.09624 1.17440 0.81397 0.77164 0.27069 0.84294 0.94439 0.78987 -0.05968 -0.36432 0.16609 1.17424 0.81397 0.73639 0.67388 0.90131 0.84034 0.89343 0.11284 -0.07065 0.27067 1.17427 0.81411 0.74720 0.52472 0.91949 0.92561 0.81225 0.08657 0.11398 0.25494 0.50879 0.19319 0.51310 0.20538 0.50401 0.23566 0.50415 0.23596 0.50298 0.20149 0.51641 0.24230 0.49147 0.19015 0.49570 0.18783 -5.5746 -2.2427 -4.2373 7.3525 -81.1159 -84.0009 -87.3179 6.2512 -12.4181 -0.8465 3.0290 0.1440 -3.1730 6.2512 -12.4181 -0.8465 -100.7150 -63.5899 2.6902 -31.7469 -30.0151 -37.2901 6.5621 -11.7296 -5.6785 -2.2553 -2497.3257 -791.8270 -251.8132 191.3115 -90.9145 116.9330 -1.1967 5.3660 0.9078 -609.8883 -519.2548 -190.6578 -0.4779 -13.3426 27.4194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.5983999999999 AuxInfo=1/0/N:9,8,12,7,6,11,10,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20ClSO1O1NC3C3C3CC3C3C3HHHHHHHH/rB:;s2;s2;;s2;s6;s6;s2;s5;s1s7s10;s8s10;s7;s8;s9;s9;s9;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.610904 0.000000 5.538059 1.636629 0.000000 6.841494 1.636779 2.874062 0.000000 3.039350 6.082252 6.733871 6.744609 0.000000 4.089718 1.884559 2.840007 2.840659 4.198530 0.000000 2.794176 2.830897 3.091324 4.085966 3.741788 1.405960 0.000000 4.643469 2.842788 4.091631 3.110494 3.736072 1.405202 2.471335 0.000000 6.360863 1.919794 2.855321 2.856244 6.875058 3.017895 3.790014 3.803208 0.000000 2.802461 4.699495 5.402794 5.407732 1.382864 2.815708 2.483202 2.469473 5.551491 0.000000 1.830854 4.128197 4.466848 5.193637 2.450708 2.394240 1.399684 2.812734 4.994414 1.428673 0.000000 4.123843 4.151794 5.213480 4.491142 2.452886 2.415748 2.844117 1.405593 5.019050 1.429741 2.441134 0.000000 2.947732 2.942430 2.631602 4.409637 4.634215 2.180329 1.094349 3.457358 3.813572 3.479695 2.185605 3.937619 0.000000 5.737154 2.949932 4.413433 2.649209 4.633356 2.172389 3.452868 1.094729 3.823924 3.467513 3.906584 2.184613 4.345762 0.000000 6.640500 2.472068 3.762458 2.983002 6.693763 3.156759 4.120641 3.541286 1.098103 5.425954 5.137733 4.707161 4.400900 3.387015 0.000000 5.814298 2.471235 2.980527 3.762723 6.686663 3.155864 3.524937 4.128247 1.098154 5.422547 4.681564 5.159788 3.373835 4.405912 1.832310 0.000000 7.308244 2.442878 3.059186 3.060204 7.931318 3.940824 4.715291 4.730447 1.098503 6.589573 5.990561 6.015767 4.600927 4.614951 1.825108 1.824885 0.000000 4.983318 5.013422 6.187874 5.083928 2.688986 3.413368 3.939517 2.170978 5.810982 2.181443 3.435424 1.095489 5.032820 2.521257 5.345440 6.041836 6.780870 0.000000 2.561967 6.644726 7.099685 7.459641 1.017817 4.785829 4.051708 4.553686 7.418231 2.087738 2.656824 3.372253 4.774426 5.519991 7.335159 7.103570 8.471450 3.702490 0.000000 4.047866 6.664947 7.465834 7.134646 1.015533 4.802430 4.570348 4.067262 7.439079 2.092979 3.372745 2.670081 5.530121 4.797957 7.133125 7.345852 8.493587 2.473604 1.753211 0.000000 1.3196642 0.3936738 0.3293065 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 22852 LenC2= 4192 LenP2D= 13807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.31D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1333.37415131158 -1333.37622380504 -0.002072493460 -1333.75973276454 -0.383508959495 -1333.79938752815 -0.039654763615 -1333.87054603447 -0.071158506316 -1333.87779635155 -0.007250317086 -1333.87883737806 -0.001041026504 -1333.87894766449 -0.000110286435 -1333.87897406377 -0.000026399274 -1333.87897427296 -0.000000209193 -1333.87898348132 -0.000009208356 -1333.87898365984 -0.000000178527 -1333.87898357573 0.000000084115 -1333.87898369557 -0.000000119836 -1333.87898369807 -0.000000002508 -1333.87898369818 -0.000000000102 -1333.87898369821 -0.000000000034 -1333.87898369819 0.000000000020 -1333.87898369821 -0.000000000017 -1333.87898370 19 1.331085353382e+03 -4.981467179156e+03 1.400617774513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.19320028e+00 -8.82343646e-01 -1.66706641e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.029021959 0.031666196 -0.000683016 -0.060698173 -0.008783855 -0.090934775 0.029609890 0.164219984 0.072153365 0.076385275 -0.147991721 0.070004907 0.021716365 0.007849991 0.000318232 -0.045033374 -0.007892587 -0.004392296 0.001044915 0.008778298 -0.001195906 -0.001022011 -0.013346510 -0.001679124 0.009592773 0.002586533 -0.042750439 -0.055431657 -0.015383574 -0.001334164 0.033882015 -0.009508778 0.001243966 0.017974395 -0.010863736 0.000677944 0.002976013 0.005042455 0.002080319 0.006438920 -0.002979629 0.001960967 -0.001174245 -0.004013998 -0.003271264 -0.002248965 0.003559018 -0.003684074 0.005361333 0.000766401 0.001319240 -0.003886129 -0.003859704 -0.000022285 -0.004642572 0.002894467 0.000058664 -0.001822807 -0.002739251 0.000129740 0.164219984 0.038652641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1333.95130261286 -1333.95131334409 -0.000010731233 -1333.95127823909 0.000035104995 -1333.95133279132 -0.000054552229 -1333.95133410347 -0.000001312146 -1333.95133411134 -0.000000007869 -1333.95133413020 -0.000000018863 -1333.95133413277 -0.000000002568 -1333.95133413292 -0.000000000150 -1333.95133413293 -0.000000000008 -1333.95133413294 -0.000000000016 -1333.95133413 11 1.329363626808e+03 -4.904296288219e+03 1.363463855795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725550 -88.288378 -18.753269 -18.753089 -14.039371 -9.993238 -9.985437 -9.955612 -9.946649 -9.946299 -9.941347 -9.936835 -9.204444 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1.010856 1.027202 1.040299 1.057470 1.085569 1.118534 1.149491 1.176439 1.289994 1.361010 1.393337 1.430139 1.503130 5.061281 5.094908 5.118624 5.856595 5.890950 5.903722 7.373463 8.805284 22.234474 22.497863 22.519992 22.553854 22.610994 22.671723 22.750147 31.463873 41.426747 41.446009 191.619273 217.707080 137.016898 121.098136 29.119540 29.119509 22.046598 15.957106 15.955720 15.953343 15.954055 15.954242 15.954985 15.955141 21.398288 18.405944 20.479546 20.497059 20.498058 17.468463 17.474145 17.475864 2.577160 1.845751 2.836646 2.026164 2.280234 1.970563 1.831093 1.836317 2.035367 1.543679 2.117742 1.328072 1.418516 1.822437 1.526287 1.739735 1.554290 1.308681 1.604190 1.284790 1.132846 2.146361 1.913505 1.628207 1.824143 1.324160 2.393620 1.537533 2.170709 2.260218 2.323618 2.115556 1.640981 2.620902 1.747494 1.995531 2.800518 2.467691 2.670168 2.825727 1.456177 1.834583 1.211586 1.300644 1.358222 1.254459 1.325544 1.036465 1.604779 1.580204 1.077546 1.249006 1.229833 1.212849 1.465288 1.328606 1.323649 1.610339 1.461114 1.396078 2.037646 1.706606 2.128815 1.505206 2.306270 1.583934 2.238654 1.998015 2.361333 1.927191 1.960706 2.265103 1.847319 2.271864 1.899104 2.802082 2.650157 2.981826 2.554288 2.664798 2.557502 2.735986 2.727166 2.925043 2.809478 2.678104 2.712891 2.766391 2.579275 2.618685 2.726137 2.858962 2.580779 2.898352 2.993834 2.902129 2.943682 2.905353 3.066518 2.976303 3.010983 2.679394 3.121585 2.747813 3.022792 3.215118 2.741421 2.918057 3.197499 4.685367 3.468942 4.780036 13.870687 13.816540 13.882074 16.517014 16.578145 16.514583 29.762020 34.865296 57.409085 57.404530 57.399930 57.407604 57.392687 57.397864 57.384202 80.071060 105.857804 105.854819 495.376005 561.942220 1.329363626808D+03 PT648.200S 2017-04-29T05:49:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O O N C C C C C C C H H H H H H H H 0.004911 1.105569 -0.585341 -0.585246 -0.695111 -0.187261 -0.230265 -0.236523 -0.792580 0.649990 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0.81500 0.84018 0.85966 0.88831 0.90959 0.93098 0.94561 0.97667 1.01086 1.02720 1.04030 1.05747 1.08557 1.11853 1.14949 1.17644 1.28999 1.36101 1.39334 1.43014 1.50313 5.06128 5.09491 5.11862 5.85659 5.89095 5.90372 7.37346 8.80528 22.23447 22.49786 22.51999 22.55385 22.61099 22.67172 22.75015 31.46387 41.42675 41.44601 191.61927 217.70708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72555 -88.28838 -18.75327 -18.75309 -14.03937 -9.99324 -9.98544 -9.95561 -9.94665 -9.94630 -9.94135 -9.93683 -9.20444 -7.88041 -7.03006 -7.01654 -7.01624 -5.90015 -5.89838 -5.89760 -0.95913 -0.88169 -0.86733 -0.81622 -0.78674 -0.72199 -0.70222 -0.68861 -0.61837 -0.59030 -0.55309 -0.51022 -0.50745 -0.47096 -0.43619 -0.42757 -0.42390 -0.41941 -0.41029 -0.40690 -0.38618 -0.37529 -0.37250 -0.34464 -0.31251 -0.31158 -0.29491 -0.24897 -0.24248 -0.23075 -0.22829 -0.22698 -0.20757 -0.07240 -0.06854 -0.06400 -0.03763 -0.00654 0.00402 0.01839 0.04480 0.07673 0.08381 0.09016 0.10809 0.12879 0.13649 0.14260 0.15694 0.16912 0.18758 0.20201 0.22456 0.22789 0.23847 0.24644 0.26623 0.29003 0.31214 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0.91814 0.80732 0.72088 0.98110 0.74102 1.22741 0.97737 1.00575 1.13248 0.60796 1.79768 1.79673 1.79735 0.20941 0.20783 0.20961 0.70578 0.70999 0.69929 0.50425 0.26744 0.47990 1.13287 0.85893 0.97751 1.01908 1.22887 0.84977 1.18148 0.50745 0.31410 0.48175 1.13287 0.85893 0.97742 1.01906 1.17030 0.90666 1.18302 0.47561 0.34622 0.48305 1.15902 0.83141 0.81229 0.75522 0.95120 0.99523 1.21231 0.18271 0.22738 0.54840 1.17439 0.81398 0.73992 0.59082 0.78710 0.93068 0.87241 -0.04570 -0.01140 0.26954 1.17436 0.81403 0.75295 0.53385 0.89775 0.96387 0.76114 -0.03718 0.19070 0.20303 1.17439 0.81408 0.75505 0.53455 0.93058 0.93433 0.74848 0.03031 0.09521 0.21554 1.17433 0.81424 0.73439 0.78555 0.94959 0.96594 0.76539 0.23369 0.20512 0.11109 1.17442 0.81406 0.77062 0.28310 0.84939 0.92861 0.78460 -0.04686 -0.33640 0.17324 1.17441 0.81397 0.73579 0.70964 0.87071 0.79741 0.88632 0.09484 -0.07247 0.27286 1.17432 0.81416 0.74700 0.53105 0.90540 0.91309 0.81276 0.07976 0.11806 0.26421 0.50222 0.19036 0.50670 0.20748 0.50231 0.23319 0.50220 0.23202 0.50158 0.20569 0.51265 0.25086 0.48608 0.18776 0.49322 0.18781 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O O N C C C C C C C H H H H H H H H -0.054369 0.922766 -0.551806 -0.553137 -0.675166 -0.121728 -0.254494 -0.232511 -0.739346 0.605213 -0.283494 -0.359808 0.307419 0.285829 0.264500 0.265787 0.292724 0.236487 0.326161 0.318971 0.00000 -2.20538592e+00 -1.00532903e+00 -1.72645489e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6055 -2.5553 -4.3882 7.5636 -79.7986 -85.4642 -87.6980 7.6620 -13.9211 -1.0866 4.5217 -1.1439 -3.3778 7.6620 -13.9211 -1.0866 -103.7079 -65.9001 -0.6353 -31.7489 -34.1942 -40.3677 9.1653 -11.7499 -6.0745 -2.0019 -2654.4378 -851.9145 -272.2552 220.6941 -105.6166 127.6612 -3.1340 8.3609 0.2290 -661.5195 -556.5234 -204.4799 -2.6973 -13.8898 31.0193 0 -1333.9513341 4.702E-9 4.198E-4 3.3617423,-0.8504596,-2.5112828,5.6965435,-10.3500285,-0.8078643 C01 [X(C7H8Cl1N1O2S1)] -2.2053859 -1.005329 -1.7264549 @ -0.000003439 -0.000097888 0.000000051 -0.000882539 -0.000169270 -0.000639112 0.000136039 0.000616750 0.000188218 0.000204908 -0.000477150 0.000166795 0.000439017 0.000313502 0.000020018 0.001507990 0.000504994 0.000044739 -0.000393191 -0.000579453 -0.000127456 -0.000797744 -0.000401608 -0.000145405 -0.000457049 -0.000045582 0.000938762 -0.000893864 -0.000698081 -0.000109074 0.000096106 0.001114483 0.000056485 0.000604385 -0.000070858 0.000098561 0.000118410 0.000202376 0.000109680 0.000193431 -0.000054361 0.000079360 0.000058764 -0.000112160 -0.000298846 0.000037103 0.000106548 -0.000318364 0.000265485 0.000029251 -0.000078973 -0.000089979 -0.000081435 0.000001289 -0.000088600 -0.000007198 0.000001290 -0.000055234 -0.000092859 0.000011981 197.5983999999999 AuxInfo=1/0/N:9,8,12,7,6,11,10,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20ClSO1O1NC3C3C3CC3C3C3HHHHHHHH/rB:;s2;s2;;s2;s6;s6;s2;s5;s1s7s10;s8s10;s7;s8;s9;s9;s9;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000025801 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.5983999999999 0 1 AuxInfo=1/0/N:9,8,12,7,6,11,10,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20ClSO1O1NC3C3C3CC3C3C3HHHHHHHH/rB:;s2;s2;;s2;s6;s6;s2;s5;s1s7s10;s8s10;s7;s8;s9;s9;s9;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3522.inp" -scrdir="/scratch/" chk=000025801-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 000025801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.001645 0.000435 0.024325 0.009811 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.311910e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 877.5175136676 152 344 152 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.5983999999999 AuxInfo=1/0/N:9,8,12,7,6,11,10,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20ClSO1O1NC3C3C3CC3C3C3HHHHHHHH/rB:;s2;s2;;s2;s6;s6;s2;s5;s1s7s10;s8s10;s7;s8;s9;s9;s9;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.610904 0.000000 5.538059 1.636628 0.000000 6.841494 1.636779 2.874061 0.000000 3.039350 6.082252 6.733871 6.744609 0.000000 4.089718 1.884559 2.840007 2.840658 4.198530 0.000000 2.794177 2.830897 3.091324 4.085965 3.741788 1.405960 0.000000 4.643469 2.842789 4.091631 3.110493 3.736072 1.405202 2.471336 0.000000 6.360863 1.919794 2.855321 2.856244 6.875058 3.017894 3.790014 3.803208 0.000000 2.802461 4.699496 5.402794 5.407731 1.382864 2.815708 2.483202 2.469473 5.551490 0.000000 1.830853 4.128197 4.466848 5.193638 2.450708 2.394241 1.399684 2.812735 4.994414 1.428673 0.000000 4.123843 4.151794 5.213480 4.491142 2.452886 2.415748 2.844117 1.405593 5.019049 1.429742 2.441135 0.000000 2.947732 2.942430 2.631602 4.409637 4.634214 2.180329 1.094348 3.457358 3.813572 3.479694 2.185604 3.937619 0.000000 5.737154 2.949933 4.413433 2.649209 4.633355 2.172389 3.452867 1.094728 3.823924 3.467513 3.906585 2.184612 4.345762 0.000000 6.640500 2.472068 3.762458 2.983002 6.693763 3.156758 4.120640 3.541286 1.098103 5.425954 5.137734 4.707161 4.400900 3.387015 0.000000 5.814298 2.471235 2.980526 3.762723 6.686663 3.155863 3.524937 4.128247 1.098153 5.422547 4.681565 5.159787 3.373835 4.405912 1.832309 0.000000 7.308244 2.442878 3.059186 3.060204 7.931317 3.940824 4.715291 4.730447 1.098503 6.589572 5.990562 6.015767 4.600928 4.614951 1.825108 1.824885 0.000000 4.983318 5.013422 6.187873 5.083927 2.688986 3.413368 3.939517 2.170978 5.810982 2.181443 3.435425 1.095489 5.032819 2.521256 5.345440 6.041836 6.780870 0.000000 2.561967 6.644727 7.099684 7.459640 1.017817 4.785829 4.051708 4.553686 7.418230 2.087738 2.656824 3.372253 4.774426 5.519991 7.335158 7.103570 8.471450 3.702490 0.000000 4.047866 6.664947 7.465834 7.134646 1.015533 4.802431 4.570348 4.067262 7.439079 2.092979 3.372745 2.670081 5.530121 4.797957 7.133125 7.345852 8.493587 2.473604 1.753211 0.000000 C7H8ClNO2S 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 0 197.5983999999999 AuxInfo=1/0/N:9,8,12,7,6,11,10,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20ClSO1O1NC3C3C3CC3C3C3HHHHHHHH/rB:;s2;s2;;s2;s6;s6;s2;s5;s1s7s10;s8s10;s7;s8;s9;s9;s9;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 1.3196643 0.3936738 0.3293066 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= 4656 NPrTT= 22852 LenC2= 4192 LenP2D= 13807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.31D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1333.41310017618 -1332.96523225141 0.447867924770 -1333.54596372848 -0.580731477067 -1333.44406623442 0.101897494060 -1333.84602135129 -0.401955116869 -1333.84833811334 -0.002316762049 -1333.94501062383 -0.096672510494 -1333.94865725532 -0.003646631484 -1333.95114962929 -0.002492373969 -1333.95128857567 -0.000138946384 -1333.95131560707 -0.000027031395 -1333.95132356112 -0.000007954057 -1333.95132397161 -0.000000410489 -1333.95134248401 -0.000018512402 -1333.95134262486 -0.000000140850 -1333.95134249044 0.000000134425 -1333.95134266626 -0.000000175824 -1333.95134268110 -0.000000014833 -1333.95134268268 -0.000000001585 -1333.95134268301 -0.000000000332 -1333.95134268301 -0.000000000002 -1333.95134268305 -0.000000000034 -1333.95134268 22 1.329363350091e+03 -4.904295632642e+03 1.363463426201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407858. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.33D-15 1.59D-09 XBig12= 4.06D+02 1.13D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.33D-15 1.59D-09 XBig12= 1.68D+02 3.98D+00. 60 vectors produced by pass 2 Test12= 8.33D-15 1.59D-09 XBig12= 6.16D-01 1.20D-01. 60 vectors produced by pass 3 Test12= 8.33D-15 1.59D-09 XBig12= 6.55D-04 2.80D-03. 51 vectors produced by pass 4 Test12= 8.33D-15 1.59D-09 XBig12= 1.91D-07 4.86D-05. 9 vectors produced by pass 5 Test12= 8.33D-15 1.59D-09 XBig12= 1.96D-11 5.97D-07. 3 vectors produced by pass 6 Test12= 8.33D-15 1.59D-09 XBig12= 4.18D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 303 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.673 -0.903 129.213 1.924 -0.195 70.939 335.053 16.678 312.706 -11.256 3.276 126.530 (Enter /mnt/data/applications/G09/g09/l716.exe) PT691.400S 2017-04-29T05:52:45.000+02:00 -100.72557 -88.28838 -18.75327 -18.75310 -14.03938 -9.99324 -9.98544 -9.95562 -9.94666 -9.94630 -9.94135 -9.93684 -9.20446 -7.88041 -7.03007 -7.01655 -7.01626 -5.90015 -5.89838 -5.89760 -0.95913 -0.88169 -0.86733 -0.81623 -0.78675 -0.72200 -0.70222 -0.68861 -0.61838 -0.59030 -0.55310 -0.51023 -0.50745 -0.47096 -0.43619 -0.42757 -0.42390 -0.41941 -0.41029 -0.40690 -0.38619 -0.37529 -0.37250 -0.34464 -0.31251 -0.31159 -0.29491 -0.24897 -0.24248 -0.23076 -0.22829 -0.22699 -0.20757 -0.07241 -0.06855 -0.06400 -0.03764 -0.00654 0.00402 0.01839 0.04479 0.07672 0.08380 0.09015 0.10808 0.12879 0.13649 0.14261 0.15692 0.16911 0.18757 0.20201 0.22455 0.22787 0.23846 0.24643 0.26613 0.29002 0.31211 0.31620 0.33606 0.33769 0.34831 0.35573 0.37064 0.37704 0.38221 0.39226 0.40437 0.41762 0.43841 0.45545 0.46906 0.47485 0.50921 0.52988 0.55288 0.58480 0.59695 0.60147 0.62272 0.63974 0.67125 0.67864 0.68309 0.70893 0.72129 0.73682 0.77924 0.78279 0.79326 0.81500 0.84017 0.85965 0.88827 0.90958 0.93097 0.94558 0.97668 1.01086 1.02718 1.04030 1.05753 1.08557 1.11853 1.14947 1.17643 1.28999 1.36100 1.39332 1.43012 1.50312 5.06129 5.09491 5.11863 5.85665 5.89093 5.90374 7.37347 8.80526 22.23446 22.49786 22.51999 22.55384 22.61099 22.67171 22.75014 31.46386 41.42674 41.44601 191.61928 217.70706 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 Cl S O O N C C C C C C C H H H H H H H H -0.054457 0.922764 -0.551815 -0.553122 -0.675132 -0.121769 -0.254544 -0.232536 -0.739316 0.605255 -0.283365 -0.359928 0.307475 0.285863 0.264492 0.265787 0.292721 0.236496 0.326155 0.318975 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 N C C C C C C C -0.054457 0.922764 -0.551815 -0.553122 -0.030002 -0.121769 0.052931 0.053327 0.083684 0.605255 -0.283365 -0.123432 0.00000 -2.06674584e+00 1.21599115e+00 1.76207575e+00 1.80672606e+02 -9.02652644e-01 1.29212788e+02 1.92398593e+00 -1.95088574e-01 7.09393030e+01 -9.7009 -0.0014 0.0024 0.0025 4.5300 7.2564 33.9634 80.5263 107.5197 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 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