Gaussian 09 GINC-KIMIK2021 CBGUSER 000043542 EM64L-G09RevD.01 11-May-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 188.16279999999995 0 1 AuxInfo=1/0/N:13,12,11,7,6,10,8,9,5,4,3,2,1/CRV:1.3,3.3,7.3,8.3,9.2,11.1/rA:25SOO1NN2CCC3C3CC3CC3HHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s4s5;s2s3s4;s1;s10;s2;s11;s6;s6;s7;s7;s10;s10;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27632.inp" -scrdir="/scratch/" chk=000043542.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 000043542 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 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 10 10 10 11 11 12 12 12 13 13 8 10 9 12 9 6 8 9 7 8 7 14 15 16 17 11 18 19 13 20 21 22 23 24 25 1.7335 1.8069 1.3717 1.4321 1.228 1.441 1.3992 1.4087 1.4773 1.2955 1.517 1.095 1.0955 1.0949 1.0952 1.4948 1.0953 1.0952 1.3378 1.0877 1.0932 1.0941 1.094 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 8 9 6 6 8 7 4 4 4 7 7 14 5 5 5 6 6 16 1 1 4 2 2 3 1 1 1 11 11 18 10 10 13 2 2 2 21 21 22 11 11 24 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 10 12 8 9 9 8 7 14 15 14 15 15 6 16 17 16 17 17 4 5 5 3 4 4 11 18 19 18 19 19 13 20 20 21 22 23 22 23 23 24 25 25 99.5142 116.0786 106.08 122.6701 131.2414 105.5114 104.3781 110.2073 109.3167 112.332 112.0976 108.4394 106.6844 110.1185 109.5928 111.2311 111.1169 108.0965 121.1763 121.6143 117.2089 123.124 111.6592 125.2165 110.1728 109.6355 109.3823 110.6476 108.9001 108.0608 123.8807 117.8361 118.2593 108.0807 110.2245 110.2329 108.7302 108.7268 110.7762 120.4155 121.6026 117.9819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D44 D45 D46 D47 D48 10 10 8 8 8 12 12 9 9 9 8 8 8 9 9 9 6 6 9 9 6 6 8 8 8 8 8 7 7 4 4 4 14 14 14 15 15 15 1 1 18 18 19 19 10 10 20 20 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 8 8 10 10 10 9 9 12 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 4 5 11 18 19 3 4 21 22 23 7 14 15 7 14 15 1 5 1 5 2 3 2 3 6 16 17 1 4 5 16 17 5 16 17 5 16 17 13 20 13 20 13 20 24 25 24 25 -150.2591 29.9921 177.155 -60.8439 57.4805 -0.0056 -179.8121 -179.9973 61.2999 -61.2937 -3.1187 -123.9386 116.9721 177.831 57.0111 -62.0781 -178.2941 1.4654 0.6427 -179.5979 -1.402 178.7964 179.8117 0.01 -2.9344 -123.7584 117.4569 -179.2409 1.0007 3.7295 123.8397 -115.6785 123.1229 -116.7668 3.715 -114.4762 5.634 126.1158 120.8689 -60.9439 -0.5312 177.656 -119.1645 59.0226 179.1101 -0.9481 0.9301 -179.1281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5136 LenP2D= 16786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.91D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00556 0.00784 0.01260 0.01356 0.01535 0.01655 0.01725 0.01859 0.02066 0.02516 0.02938 0.03028 0.04579 0.04686 0.04715 0.05677 0.06043 0.06281 0.07255 0.08498 0.09028 0.10193 0.10754 0.10889 0.11479 0.11763 0.12873 0.15074 0.15771 0.15996 0.16044 0.16055 0.16109 0.19102 0.19742 0.22580 0.22946 0.24412 0.24955 0.25061 0.25203 0.27628 0.28088 0.29700 0.30595 0.33033 0.33698 0.34200 0.34215 0.34228 0.34258 0.34292 0.34348 0.34416 0.34652 0.35165 0.35451 0.35581 0.35989 0.39258 0.39566 0.43518 0.45335 0.49286 0.50940 0.58376 0.67115 0.90668 RFO step: Lambda=-3.00065757D-08. 1 2 3 0.00138437 0.00000106 0.00000000 0.00000069 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D44 D45 D46 D47 D48 3.41956 3.64311 2.65786 2.79870 2.37314 2.82401 2.70474 2.61990 2.83253 2.47692 2.96059 2.08374 2.08326 2.08729 2.08695 2.83525 2.08368 2.08191 2.56584 2.07411 2.07690 2.08398 2.08405 2.07045 2.07390 1.69896 1.99298 1.89392 2.17019 2.21907 1.88365 1.77576 1.92013 1.92003 1.97751 1.97803 1.88986 1.86829 1.90296 1.90349 1.95447 1.95496 1.87889 2.10277 2.17738 2.00303 2.16741 1.90947 2.20631 1.96398 1.80602 1.82851 1.97096 1.95024 1.93425 2.16866 2.01003 2.10434 1.82553 1.92643 1.92620 1.93991 1.93969 1.90530 2.11935 2.12604 2.03779 3.11085 -0.02878 1.40820 -2.74193 -0.71417 -0.00093 3.14082 3.13832 1.05036 -1.05727 0.00883 -2.09222 2.11044 -3.13152 1.05062 -1.02991 -3.13996 -0.00015 0.00034 3.14016 -0.00158 3.14018 3.14149 0.00006 0.01452 -2.10304 2.13296 3.13046 -0.00926 -0.01377 2.07092 -2.09940 2.04652 -2.15197 -0.03910 -2.07420 0.01050 2.12336 1.96003 -1.20073 -0.07687 3.04556 -2.27160 0.85083 3.12253 -0.01673 0.00108 -3.13818 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00029 0.00005 0.00012 0.00002 -0.00001 0.00008 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00006 0.00000 0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00015 -0.00006 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00003 -0.00001 -0.00005 -0.00002 0.00003 0.00004 0.00000 -0.00006 0.00010 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00023 -0.00001 0.00004 -0.00010 -0.00012 -0.00014 0.00018 -0.00004 -0.00008 -0.00003 -0.00004 0.00005 0.00005 0.00005 0.00008 -0.00007 0.00000 -0.00019 -0.00032 -0.00030 -0.00012 -0.00016 0.00003 0.00003 0.00003 0.00004 0.00002 0.00055 0.00057 0.00059 0.00057 0.00059 0.00061 -0.00037 -0.00026 -0.00039 -0.00028 0.00016 0.00015 0.00018 0.00017 0.00054 0.00054 0.00057 -0.00007 -0.00019 -0.00065 -0.00070 -0.00065 -0.00067 -0.00072 -0.00067 -0.00072 -0.00077 -0.00071 0.00197 0.00194 0.00166 0.00163 0.00188 0.00185 -0.00015 -0.00014 -0.00012 -0.00011 -0.00004 -0.00006 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00005 -0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00006 -0.00002 -0.00006 0.00003 0.00000 0.00003 0.00001 0.00004 -0.00005 0.00005 -0.00004 0.00001 -0.00001 0.00006 -0.00009 0.00003 -0.00002 0.00002 0.00000 0.00016 -0.00006 0.00031 -0.00035 0.00012 -0.00015 -0.00005 -0.00016 0.00021 0.00007 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00004 0.00005 -0.00002 0.00036 0.00052 -0.00089 -0.00126 -0.00132 0.00015 0.00009 -0.00008 -0.00009 -0.00005 0.00062 0.00065 0.00066 0.00031 0.00035 0.00035 -0.00031 -0.00045 0.00001 -0.00013 -0.00011 -0.00016 -0.00047 -0.00053 0.00038 0.00043 0.00044 -0.00012 0.00003 -0.00060 -0.00066 -0.00069 -0.00068 -0.00074 -0.00078 -0.00064 -0.00070 -0.00073 0.00050 0.00039 0.00071 0.00059 0.00109 0.00097 0.00028 0.00012 0.00040 0.00025 -0.00004 -0.00035 0.00003 0.00009 0.00000 -0.00004 0.00008 0.00002 0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00002 0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00013 -0.00004 0.00000 -0.00002 0.00001 -0.00003 -0.00001 -0.00007 0.00007 -0.00002 0.00005 -0.00002 0.00003 -0.00010 0.00004 -0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00015 0.00017 0.00030 -0.00031 0.00002 -0.00027 -0.00018 0.00001 0.00017 -0.00001 -0.00004 -0.00003 0.00003 0.00004 0.00002 0.00004 -0.00002 -0.00002 0.00017 0.00020 -0.00119 -0.00137 -0.00149 0.00018 0.00012 -0.00004 -0.00005 -0.00002 0.00117 0.00123 0.00125 0.00088 0.00094 0.00096 -0.00068 -0.00071 -0.00038 -0.00041 0.00005 -0.00001 -0.00030 -0.00036 0.00092 0.00097 0.00102 -0.00019 -0.00016 -0.00125 -0.00136 -0.00134 -0.00135 -0.00146 -0.00144 -0.00136 -0.00147 -0.00145 0.00247 0.00233 0.00237 0.00223 0.00296 0.00282 0.00012 -0.00002 0.00027 0.00013 3.41952 3.64276 2.65789 2.79879 2.37314 2.82397 2.70481 2.61992 2.83257 2.47693 2.96056 2.08378 2.08324 2.08731 2.08694 2.83528 2.08370 2.08196 2.56581 2.07409 2.07690 2.08398 2.08404 2.07044 2.07392 1.69909 1.99294 1.89393 2.17017 2.21909 1.88361 1.77575 1.92006 1.92011 1.97749 1.97808 1.88984 1.86831 1.90286 1.90352 1.95446 1.95501 1.87888 2.10277 2.17739 2.00302 2.16739 1.90947 2.20633 1.96413 1.80619 1.82881 1.97065 1.95026 1.93397 2.16848 2.01004 2.10450 1.82552 1.92639 1.92617 1.93993 1.93973 1.90531 2.11939 2.12602 2.03777 3.11102 -0.02858 1.40701 -2.74330 -0.71566 -0.00075 3.14094 3.13828 1.05031 -1.05730 0.01000 -2.09099 2.11169 -3.13065 1.05155 -1.02895 -3.14064 -0.00086 -0.00004 3.13975 -0.00153 3.14016 3.14119 -0.00030 0.01544 -2.10207 2.13398 3.13027 -0.00943 -0.01503 2.06956 -2.10074 2.04517 -2.15343 -0.04054 -2.07555 0.00903 2.12192 1.96250 -1.19840 -0.07450 3.04778 -2.26863 0.85366 3.12265 -0.01675 0.00136 -3.13804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.005451 0.001384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.449731e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 10 10 10 11 11 12 12 12 13 13 8 10 9 12 9 6 8 9 7 8 7 14 15 16 17 11 18 19 13 20 21 22 23 24 25 1.8096 1.9278 1.4065 1.481 1.2558 1.4944 1.4313 1.3864 1.4989 1.3107 1.5667 1.1027 1.1024 1.1045 1.1044 1.5003 1.1026 1.1017 1.3578 1.0976 1.099 1.1028 1.1028 1.0956 1.0975 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 8 9 6 6 8 7 4 4 4 7 7 14 5 5 5 6 6 16 1 1 4 2 2 3 1 1 1 11 11 18 10 10 13 2 2 2 21 21 22 11 11 24 1 2 4 4 4 5 6 6 6 6 6 6 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 10 10 8 8 8 12 12 9 9 9 8 8 8 9 9 9 6 6 9 9 6 6 8 8 8 8 8 7 7 4 4 4 14 14 14 15 15 15 1 1 18 18 19 19 10 10 20 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 8 8 10 10 10 9 9 12 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 4 5 11 18 19 3 4 21 22 23 7 14 15 7 14 15 1 5 1 5 2 3 2 3 6 16 17 1 4 5 16 17 5 16 17 5 16 17 13 20 13 20 13 20 24 25 24 178.2384 -1.6488 80.6838 -157.1011 -40.9191 -0.0533 179.9558 179.8126 60.181 -60.5772 0.5058 -119.8752 120.9193 -179.423 60.1959 -59.0096 -179.9065 -0.0086 0.0198 179.9178 -0.0905 179.9188 179.9941 0.0034 0.8317 -120.4952 122.2096 179.3622 -0.5308 -0.7891 118.6552 -120.2867 117.2571 -123.2986 -2.2404 -118.8427 0.6016 121.6598 112.3012 -68.7968 -4.4044 174.4976 -130.1529 48.7491 178.9078 -0.9584 0.062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 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0.74104 1.22735 0.97756 1.00734 1.09155 0.81525 1.79089 1.79925 1.80722 0.21129 0.21009 0.20919 0.61439 0.72069 0.81703 0.27759 0.51595 0.79065 1.13225 0.85945 0.94220 0.86868 1.00647 1.17652 1.28353 0.16914 0.35426 0.47589 1.13248 0.85920 0.97352 0.84524 1.26321 1.07940 1.05856 0.40170 0.23093 0.38554 1.15911 0.83109 0.82405 0.67079 0.96600 0.96852 1.18720 0.08386 0.07735 0.42423 1.15981 0.83026 0.88519 0.76707 1.07398 0.91725 0.91720 0.24344 -0.03852 0.27026 1.17422 0.81417 0.73708 0.59304 0.93224 0.77168 0.97707 0.10391 0.02750 0.25333 1.17425 0.81417 0.73620 0.63620 0.79826 0.91206 0.96484 0.09097 0.12777 0.25071 1.17435 0.81418 0.78033 0.41133 0.84189 0.93114 0.83107 0.10674 0.05985 0.22351 1.17441 0.81444 0.79701 0.11609 0.82218 0.87574 0.80946 0.06762 0.08936 0.15708 1.17421 0.81417 0.72303 0.80504 0.84521 0.92684 0.93772 0.11153 0.14456 0.26512 1.17444 0.81415 0.76028 0.42952 0.89616 0.88986 0.80698 0.00090 0.07923 0.17733 1.17429 0.81435 0.75192 0.65353 0.86839 0.80358 0.99045 0.14367 0.09928 0.20209 1.17445 0.81425 0.76067 0.55712 0.91762 0.90996 0.79392 0.13954 0.25989 0.23102 0.51774 0.23095 0.51864 0.23236 0.51764 0.24332 0.51832 0.24436 0.50893 0.19599 0.50934 0.21273 0.51919 0.24415 0.51583 0.24791 0.51398 0.24317 0.51397 0.24256 0.51773 0.25711 0.51772 0.25203 2.7359 1.5780 -1.2589 3.4000 -66.7444 -84.6565 -83.6814 1.6114 0.5716 1.5829 11.6164 -6.2957 -5.3206 1.6114 0.5716 1.5829 62.6335 27.3777 -8.3422 26.7638 -34.5499 1.9796 20.2476 5.9262 -7.2590 -2.7072 -3141.1641 -1021.0825 -146.0273 -95.5517 -52.5250 22.7328 12.9977 19.6906 3.4082 -688.7584 -638.0104 -185.7120 26.6259 11.4890 -13.8772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:13,12,11,7,6,10,8,9,5,4,3,2,1/CRV:1.3,3.3,7.3,8.3,9.2,11.1/rA:25SOO1NN2CCC3C3CC3CC3HHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s4s5;s2s3s4;s1;s10;s2;s11;s6;s6;s7;s7;s10;s10;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.611195 0.000000 2.928475 2.353711 0.000000 2.819670 2.279457 2.359254 0.000000 2.774288 4.556993 4.278971 2.310483 0.000000 4.102803 2.698318 3.726638 1.494401 2.465338 0.000000 4.042879 4.200915 4.716472 2.375026 1.498912 1.566675 0.000000 1.809553 3.670904 2.998889 1.431286 1.310728 2.374904 2.274662 0.000000 3.218512 1.406477 1.255809 1.386392 3.634090 2.548121 3.729713 2.523287 0.000000 1.927849 6.299431 4.843628 4.198977 2.925205 5.103895 4.423679 2.807640 4.967875 0.000000 2.860775 6.903717 5.594936 4.787826 3.299736 5.524052 4.697786 3.436698 5.636516 1.500350 0.000000 5.519845 1.481009 2.736751 3.631606 5.941479 4.178171 5.678176 4.929606 2.424585 7.352811 7.999130 0.000000 3.868680 8.042349 6.555445 6.024815 4.649641 6.819499 6.020251 4.719466 6.750139 2.527441 1.357783 9.040943 0.000000 4.759080 2.690074 4.067714 2.139423 3.220746 1.102668 2.244354 3.118971 2.871971 5.816722 6.023353 4.079075 7.246078 0.000000 4.763805 2.675633 4.061462 2.139158 3.231814 1.102413 2.244532 3.125795 2.864378 5.808253 6.405005 4.063330 7.728053 1.787120 0.000000 4.693615 4.811218 5.427053 3.137686 2.132260 2.229353 1.104547 3.014318 4.435773 4.882045 5.301077 6.271201 6.636013 3.008705 2.416827 0.000000 4.710205 4.824237 5.446598 3.149612 2.132512 2.229569 1.104367 3.025501 4.451981 4.913805 4.855356 6.287030 6.090372 2.417129 3.000643 1.783102 0.000000 2.433774 6.991326 5.283896 5.025748 3.961045 6.046755 5.449310 3.708622 5.615587 1.102634 2.180779 7.917038 2.697526 6.794806 6.676200 5.839392 5.996347 0.000000 2.452140 6.308929 5.155912 4.116862 2.485225 4.786569 3.910441 2.723905 5.071955 1.101700 2.165481 7.475359 3.306220 5.616741 5.378307 4.151757 4.475162 1.814732 0.000000 3.193609 6.586672 5.626005 4.444485 2.779538 4.937539 3.998877 3.185002 5.444901 2.203692 1.097574 7.783986 2.136375 5.331479 5.885434 4.666734 3.966549 3.125749 2.516919 0.000000 6.498121 2.054660 3.804752 4.334093 6.600209 4.549300 6.109537 5.717662 3.309859 8.277514 8.882716 1.099049 9.961100 4.299372 4.283408 6.632051 6.644179 8.896907 8.327197 8.579000 0.000000 5.529286 2.132343 2.712931 3.980863 6.242137 4.692928 6.122777 5.157498 2.712126 7.401430 7.920614 1.102794 8.847083 4.471482 4.802511 6.852657 6.633061 7.935536 7.677666 7.735058 1.816212 0.000000 5.533322 2.132205 2.718799 3.982026 6.242614 4.691072 6.117259 5.159547 2.714879 7.390637 8.211192 1.102830 9.243344 4.816449 4.454640 6.606168 6.862143 7.830265 7.498553 8.123182 1.816108 1.797480 0.000000 4.754369 8.634630 7.280288 6.652851 5.234937 7.327936 6.480239 5.414256 7.409849 3.524641 2.143703 9.648482 1.095633 7.628210 8.301202 7.141672 6.368364 3.789214 4.214287 2.487339 10.526886 9.395433 9.947309 0.000000 4.129563 8.555658 6.842461 6.606039 5.374615 7.538147 6.816075 5.297737 7.203425 2.797831 2.149190 9.455796 1.097461 8.033089 8.387014 7.384047 7.002419 2.511058 3.654572 3.122187 10.432355 9.242263 9.549096 1.867484 0.000000 1.3075266 0.3840461 0.3148295 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= 155 155 155 155 155 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5160 LenP2D= 16842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.23D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 156 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -968.885551074118 -968.733592301205 0.151958772914 -969.103645156720 -0.370052855515 -969.135448946558 -0.031803789839 -969.185180383093 -0.049731436535 -969.192548009514 -0.007367626421 -969.194086122782 -0.001538113268 -969.194129513865 -0.000043391083 -969.194140760724 -0.000011246859 -969.194190295065 -0.000049534341 -969.194190042208 0.000000252857 -969.194190458697 -0.000000416489 -969.194190529149 -0.000000070452 -969.194190554374 -0.000000025225 -969.194190556055 -0.000000001681 -969.194190556135 -0.000000000080 -969.194190556135 0.000000000000 -969.194190556140 -0.000000000005 -969.194190556 18 9.665192442954e+02 -4.085652354239e+03 1.247205309777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07639619e+00 6.20828370e-01 -4.95280605e-01 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 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006478861 -0.049283846 0.014318665 0.006598035 0.035730536 -0.003204850 -0.016282456 -0.036338528 0.005289729 0.017974685 -0.019892057 0.000428811 -0.004151767 0.016639074 -0.001861318 0.036262130 0.013630521 -0.001663119 -0.006333314 0.017931204 -0.003118077 -0.009566865 -0.011275927 0.001679357 -0.018650939 0.024136650 -0.000282453 -0.028139807 0.016386640 -0.008483021 0.008839493 -0.003798487 -0.003945663 0.012481617 -0.015151514 -0.000484925 -0.011239790 0.000468195 0.005326401 0.005421699 0.001044416 -0.002877664 0.006457037 0.002763819 0.002333750 -0.002237477 0.005571389 0.003232159 -0.002195065 0.005483702 -0.004404989 -0.000379756 0.003585278 0.000798027 0.005566072 0.003138252 -0.004847061 0.004384197 -0.006582589 -0.003968391 0.002577735 0.006877335 -0.000711182 -0.002304990 -0.006940013 -0.002200571 -0.001706014 -0.006596157 0.003516815 -0.007125744 -0.003609643 0.000133989 -0.002727577 0.006081752 0.004995583 0.049283846 0.012701544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -969.218686446368 -969.218709131646 -0.000022685278 -969.218708951060 0.000000180585 -969.218709231542 -0.000000280481 -969.218709267158 -0.000000035616 -969.218709271860 -0.000000004702 -969.218709272189 -0.000000000329 -969.218709272212 -0.000000000023 -969.218709272259 -0.000000000046 -969.218709272 9 9.654947295220e+02 -4.069965048614e+03 1.240107629946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 V V V V V V V V V V -88.098563 -18.812022 -18.757140 -14.062189 -13.993794 -10.055211 -9.998451 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0.685625 0.704082 0.718274 0.729524 0.757184 0.808954 0.816079 0.838653 0.856578 0.869597 0.908184 0.927958 0.938274 0.958083 0.973564 1.027468 1.033123 1.045212 1.066325 1.078817 1.104581 1.127705 1.141662 1.162552 1.177633 1.254804 1.275313 1.290513 1.346449 1.389205 1.538326 1.650649 1.708074 5.129098 5.146993 5.271855 7.433423 22.335729 22.383762 22.424993 22.504006 22.517809 22.588955 22.602954 22.694096 31.474555 31.541041 41.497883 41.541063 191.685894 121.096056 29.116455 29.117257 22.044869 22.046983 15.959049 15.956811 15.958664 15.958142 15.957541 15.956778 15.957392 15.957097 18.393443 17.453222 17.461789 17.473524 2.401390 2.659092 2.022140 2.087014 1.721255 1.577158 1.820311 1.782382 1.722715 1.655046 1.698602 1.333041 1.803924 1.712421 1.063138 1.220410 1.140768 1.906466 1.562610 1.418758 1.392064 1.234615 1.622557 1.399008 1.207631 1.401401 1.469663 2.121247 1.287635 1.699336 2.300201 2.104102 1.964358 1.852521 1.637150 1.880161 2.145581 1.672660 2.216155 2.284433 1.884677 2.051500 1.659417 1.326379 1.508541 1.453071 1.034902 1.487897 1.307808 2.197743 1.361990 1.550329 1.302373 1.097089 1.334141 1.339961 1.633122 1.209580 1.544414 0.855865 1.273945 1.398607 1.644722 1.774498 1.762965 1.586921 1.322001 1.726930 1.678596 1.192177 1.316229 1.465149 1.550790 2.047311 2.191490 1.739414 1.807658 1.360626 2.006703 2.235641 2.551114 1.757526 2.453229 1.962140 2.005370 2.977288 1.905448 3.207422 2.662068 2.456502 2.551092 2.303327 2.489776 2.330482 2.395150 2.354350 2.427070 2.502258 2.589176 2.693406 2.553440 2.711588 2.860786 2.965148 2.835515 3.014114 2.936476 3.029371 2.997328 2.872858 2.662524 2.763111 2.511202 2.636155 2.704666 2.679207 2.813415 2.922797 2.687532 2.648172 2.950217 3.193419 3.074603 2.900910 3.939630 3.726600 5.104260 5.378557 13.837833 13.883714 13.866496 29.766543 57.395387 57.398106 57.399501 57.390987 57.409735 57.393057 57.383354 57.393578 80.072732 80.069733 105.848426 105.842545 495.245090 9.654947295220D+02 PT3245.500S 2017-05-11T19:44:45.000+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 21 22 23 24 25 S O O N N C C C C C C C C H H H H H H H H H H H H 0.375693 -0.268387 -0.229788 -0.192208 -0.025931 -0.384254 -0.505422 -0.174387 0.276617 -0.747428 -0.028848 -0.501553 -0.558425 0.251307 0.248997 0.239038 0.237323 0.295081 0.277928 0.236654 0.236261 0.242852 0.243469 0.225160 0.230251 0.00000 -10.05521 -9.99845 -9.95498 -9.95261 -9.93871 -9.92607 -9.90512 -9.89297 -7.69904 -5.72246 -5.71697 -5.70848 -1.01919 -0.93799 -0.92178 -0.82253 -0.74459 -0.70697 -0.67358 -0.66287 -0.60504 -0.59432 -0.56616 -0.50336 -0.48920 -0.47535 -0.45887 -0.42413 -0.42161 -0.41326 -0.39960 -0.39699 -0.38560 -0.37772 -0.37399 -0.36471 -0.35011 -0.33300 -0.31878 -0.31682 -0.31186 -0.29932 -0.25881 -0.24026 -0.22890 -0.22402 -0.21927 -0.19543 -0.04724 -0.03887 0.00754 0.01025 0.02462 0.03594 0.06854 0.08962 0.09581 0.11156 0.11989 0.13109 0.13306 0.14005 0.14147 0.14471 0.16040 0.16982 0.17546 0.18973 0.19363 0.20644 0.20875 0.22767 0.23277 0.24123 0.24359 0.24846 0.26860 0.27096 0.27137 0.28533 0.29951 0.30605 0.30870 0.32816 0.33059 0.34345 0.34897 0.35575 0.37594 0.37992 0.38293 0.39597 0.41540 0.42469 0.45365 0.45988 0.48565 0.50611 0.53203 0.54332 0.56007 0.57365 0.60422 0.63132 0.64022 0.64923 0.67118 0.68562 0.70408 0.71827 0.72952 0.75718 0.80895 0.81608 0.83865 0.85658 0.86960 0.90818 0.92796 0.93827 0.95808 0.97356 1.02747 1.03312 1.04521 1.06633 1.07882 1.10458 1.12771 1.14166 1.16255 1.17763 1.25480 1.27531 1.29051 1.34645 1.38921 1.53833 1.65065 1.70807 5.12910 5.14699 5.27186 7.43342 22.33573 22.38376 22.42499 22.50401 22.51781 22.58895 22.60295 22.69410 31.47456 31.54104 41.49788 41.54106 191.68589 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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|V|V|V|V|V|V|V|V|V|V -88.09856 -18.81202 -18.75714 -14.06219 -13.99379 -10.05521 -9.99845 -9.95498 -9.95261 -9.93871 -9.92607 -9.90512 -9.89297 -7.69904 -5.72246 -5.71697 -5.70848 -1.01919 -0.93799 -0.92178 -0.82253 -0.74459 -0.70697 -0.67358 -0.66287 -0.60504 -0.59432 -0.56616 -0.50336 -0.48920 -0.47535 -0.45887 -0.42413 -0.42161 -0.41326 -0.39960 -0.39699 -0.38560 -0.37772 -0.37399 -0.36471 -0.35011 -0.33300 -0.31878 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-0.60804 -2.45162 -0.36772 0.09889 1.33783 0.79222 0.24976 0.21891 0.44093 0.02599 0.40411 0.09074 0.04677 -0.33300 -0.05310 -0.21311 0.17380 -0.16258 -0.40437 -0.17169 0.33005 -0.09860 -1.02147 -0.18058 0.46021 0.49106 0.27182 0.10232 0.19533 -0.55219 0.06251 0.22635 0.09717 0.32594 -2.67780 1.21482 -0.51970 -0.11922 2.12451 0.40171 0.02967 -0.02491 -0.00877 -0.07175 0.02157 0.07715 -0.07391 -0.00646 -0.05031 0.00785 -0.00049 -0.00223 -0.04045 0.01408 0.07094 -0.00169 -0.00630 -0.00082 -0.00111 -0.01482 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74112 1.22723 0.97923 1.00633 1.10266 0.83937 1.78998 1.79672 1.80665 0.21200 0.21104 0.20960 0.59354 0.67956 0.80415 0.34872 0.52247 0.81347 1.13239 0.85932 0.94904 0.89544 0.98704 1.16686 1.26422 0.19267 0.38284 0.47040 1.13254 0.85915 0.97577 0.85995 1.25466 1.06121 1.06115 0.41770 0.26655 0.36636 1.15918 0.83106 0.82453 0.69745 0.95833 0.99193 1.14055 0.11039 0.14038 0.36755 1.15982 0.83029 0.88092 0.78302 1.08019 0.90761 0.90930 0.28527 0.00301 0.22448 1.17435 0.81420 0.73789 0.62075 0.92324 0.77167 0.93018 0.11129 0.06809 0.20306 1.17434 0.81419 0.73572 0.66000 0.79265 0.90224 0.94035 0.10181 0.14599 0.22345 1.17449 0.81425 0.77609 0.44664 0.80852 0.89588 0.82963 0.09098 0.07427 0.19272 1.17448 0.81441 0.79963 0.14102 0.81352 0.86068 0.80693 0.06136 0.09212 0.14680 1.17436 0.81415 0.72347 0.82979 0.79444 0.93193 0.91316 0.16160 0.23213 0.16558 1.17450 0.81422 0.76593 0.41888 0.86724 0.81572 0.88631 0.06014 0.14076 0.02257 1.17437 0.81433 0.75214 0.66818 0.83108 0.82248 0.97333 0.13720 0.11767 0.19883 1.17447 0.81430 0.75619 0.57852 0.87573 0.80866 0.91921 0.16332 0.21800 0.25428 0.51358 0.23450 0.51354 0.23449 0.51333 0.24852 0.51348 0.24836 0.50944 0.24064 0.50209 0.19922 0.51203 0.22700 0.51320 0.25474 0.50998 0.24547 0.51005 0.24596 0.51273 0.26908 0.51282 0.27233 Mulliken charges: 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 S O O N N C C C C C C C C H H H H H H H H H H H H 0.316164 -0.300216 -0.255055 -0.221343 -0.063908 -0.354708 -0.490743 -0.103469 0.289049 -0.740612 0.033735 -0.489618 -0.562695 0.251916 0.251970 0.238150 0.238162 0.249923 0.298699 0.260971 0.232058 0.244547 0.243985 0.218190 0.214845 0.00000 9.75878126e-01 7.75486919e-01 -4.74107179e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4804 1.9711 -1.2051 3.3897 -69.3764 -85.0322 -82.3446 2.1310 -2.6482 -0.0256 9.5413 -6.1145 -3.4268 2.1310 -2.6482 -0.0256 78.9943 40.7950 -29.2458 28.9581 -36.6548 -0.0316 3.2772 12.2228 -15.5267 4.1145 -3095.7178 -873.5703 -315.2151 33.5149 37.5056 74.1919 125.0952 25.0233 112.7357 -679.0653 -580.3868 -197.5738 27.7781 -12.5328 27.1366 0 -969.2187093 9.486E-9 1.255E-5 7.0937261,-4.5459743,-2.5477518,1.58437,-1.9688536,-0.0190264 C01 [X(C8H12N2O2S1)] 0.9758781 0.7754869 -0.4741072 @ 0.000004421 0.000016704 -0.000012561 -0.000001655 -0.000008612 0.000005206 0.000007395 0.000014698 -0.000002078 -0.000001891 0.000041250 0.000001582 -0.000023361 0.000016079 -0.000001333 0.000000082 -0.000005067 0.000016967 0.000003314 -0.000015160 -0.000001740 -0.000005563 -0.000031607 -0.000010249 0.000017021 -0.000030364 0.000005642 0.000033708 -0.000019718 0.000006662 -0.000008220 -0.000004272 -0.000029191 -0.000006890 0.000014011 -0.000005359 -0.000000764 0.000014464 0.000014033 0.000000610 -0.000007553 -0.000006219 0.000007667 0.000002717 -0.000009621 -0.000005501 0.000002746 0.000010529 -0.000003007 0.000010847 0.000002103 -0.000019153 -0.000003239 -0.000012058 -0.000015144 0.000011158 0.000019261 0.000008986 -0.000003763 0.000009784 0.000006291 0.000000149 -0.000002539 0.000000738 -0.000002803 -0.000002773 0.000001739 -0.000000964 0.000001082 0.000006767 -0.000010393 -0.000004858 -0.000007590 -0.000001309 0.000007726 188.16279999999995 AuxInfo=1/0/N:13,12,11,7,6,10,8,9,5,4,3,2,1/CRV:1.3,3.3,7.3,8.3,9.2,11.1/rA:25SOO1NN2CCC3C3CC3CC3HHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s4s5;s2s3s4;s1;s10;s2;s11;s6;s6;s7;s7;s10;s10;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000043542 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.16279999999995 0 1 AuxInfo=1/0/N:13,12,11,7,6,10,8,9,5,4,3,2,1/CRV:1.3,3.3,7.3,8.3,9.2,11.1/rA:25SOO1NN2CCC3C3CC3CC3HHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s4s5;s2s3s4;s1;s10;s2;s11;s6;s6;s7;s7;s10;s10;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28750.inp" -scrdir="/scratch/" chk=000043542-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 000043542 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 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000122 0.000036 0.047836 0.016013 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.047869e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.1439703603 162 372 162 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:13,12,11,7,6,10,8,9,5,4,3,2,1/CRV:1.3,3.3,7.3,8.3,9.2,11.1/rA:25SOO1NN2CCC3C3CC3CC3HHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s4s5;s2s3s4;s1;s10;s2;s11;s6;s6;s7;s7;s10;s10;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.611194 0.000000 2.928475 2.353711 0.000000 2.819670 2.279458 2.359254 0.000000 2.774287 4.556993 4.278971 2.310482 0.000000 4.102803 2.698318 3.726638 1.494401 2.465338 0.000000 4.042879 4.200915 4.716473 2.375026 1.498912 1.566675 0.000000 1.809553 3.670903 2.998889 1.431285 1.310729 2.374904 2.274662 0.000000 3.218512 1.406476 1.255810 1.386393 3.634090 2.548121 3.729713 2.523287 0.000000 1.927850 6.299431 4.843629 4.198977 2.925205 5.103895 4.423679 2.807640 4.967876 0.000000 2.860775 6.903717 5.594937 4.787826 3.299736 5.524052 4.697786 3.436698 5.636517 1.500350 0.000000 5.519844 1.481009 2.736751 3.631607 5.941479 4.178171 5.678176 4.929606 2.424585 7.352812 7.999130 0.000000 3.868680 8.042348 6.555445 6.024814 4.649641 6.819498 6.020251 4.719466 6.750139 2.527441 1.357783 9.040943 0.000000 4.759080 2.690074 4.067714 2.139423 3.220746 1.102668 2.244355 3.118971 2.871971 5.816722 6.023353 4.079075 7.246078 0.000000 4.763805 2.675634 4.061463 2.139159 3.231815 1.102414 2.244532 3.125795 2.864379 5.808253 6.405006 4.063331 7.728053 1.787120 0.000000 4.693615 4.811218 5.427054 3.137685 2.132260 2.229353 1.104547 3.014319 4.435773 4.882045 5.301077 6.271201 6.636013 3.008705 2.416827 0.000000 4.710205 4.824237 5.446598 3.149612 2.132512 2.229569 1.104368 3.025501 4.451981 4.913805 4.855357 6.287030 6.090372 2.417128 3.000643 1.783102 0.000000 2.433775 6.991327 5.283897 5.025749 3.961046 6.046755 5.449310 3.708622 5.615588 1.102634 2.180779 7.917038 2.697526 6.794807 6.676201 5.839393 5.996348 0.000000 2.452141 6.308929 5.155912 4.116862 2.485226 4.786569 3.910441 2.723905 5.071956 1.101700 2.165481 7.475360 3.306220 5.616741 5.378308 4.151758 4.475163 1.814732 0.000000 3.193609 6.586672 5.626005 4.444485 2.779538 4.937539 3.998878 3.185003 5.444901 2.203693 1.097574 7.783986 2.136374 5.331480 5.885434 4.666734 3.966550 3.125749 2.516920 0.000000 6.498121 2.054660 3.804752 4.334094 6.600209 4.549301 6.109537 5.717661 3.309859 8.277514 8.882716 1.099049 9.961100 4.299372 4.283408 6.632051 6.644178 8.896907 8.327197 8.579000 0.000000 5.529286 2.132343 2.712931 3.980863 6.242137 4.692929 6.122777 5.157497 2.712126 7.401431 7.920614 1.102793 8.847083 4.471482 4.802512 6.852657 6.633061 7.935537 7.677667 7.735058 1.816211 0.000000 5.533322 2.132205 2.718799 3.982026 6.242614 4.691072 6.117260 5.159547 2.714879 7.390638 8.211193 1.102830 9.243344 4.816449 4.454641 6.606168 6.862143 7.830266 7.498554 8.123182 1.816108 1.797480 0.000000 4.754370 8.634630 7.280288 6.652851 5.234938 7.327936 6.480239 5.414257 7.409849 3.524641 2.143703 9.648483 1.095633 7.628211 8.301203 7.141673 6.368365 3.789215 4.214287 2.487339 10.526886 9.395433 9.947310 0.000000 4.129564 8.555658 6.842462 6.606039 5.374616 7.538148 6.816075 5.297738 7.203426 2.797832 2.149191 9.455797 1.097462 8.033089 8.387015 7.384047 7.002420 2.511059 3.654573 3.122187 10.432356 9.242264 9.549097 1.867483 0.000000 C8H12N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:13,12,11,7,6,10,8,9,5,4,3,2,1/CRV:1.3,3.3,7.3,8.3,9.2,11.1/rA:25SOO1NN2CCC3C3CC3CC3HHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s4s5;s2s3s4;s1;s10;s2;s11;s6;s6;s7;s7;s10;s10;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3075265 0.3840461 0.3148295 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= 5671 NPrTT= 28274 LenC2= 5160 LenP2D= 16842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.23D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -968.911243737399 -968.702870830165 0.208372907234 -969.122262517137 -0.419391686972 -969.164161750582 -0.041899233445 -969.205358766000 -0.041197015418 -969.216884104122 -0.011525338122 -969.218590707348 -0.001706603226 -969.218627074597 -0.000036367249 -969.218648558349 -0.000021483752 -969.218767258986 -0.000118700636 -969.218766502806 0.000000756180 -969.218767608506 -0.000001105699 -969.218767609571 -0.000000001066 -969.218767656381 -0.000000046810 -969.218767661718 -0.000000005337 -969.218767661864 -0.000000000146 -969.218767661888 -0.000000000024 -969.218767661909 -0.000000000021 -969.218767662 18 9.654944298307e+02 -4.069964525331e+03 1.240107357478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339008. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.41D-15 1.28D-09 XBig12= 2.62D+02 1.06D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.41D-15 1.28D-09 XBig12= 1.53D+02 3.61D+00. 75 vectors produced by pass 2 Test12= 7.41D-15 1.28D-09 XBig12= 6.78D-01 8.30D-02. 75 vectors produced by pass 3 Test12= 7.41D-15 1.28D-09 XBig12= 3.51D-04 2.08D-03. 52 vectors produced by pass 4 Test12= 7.41D-15 1.28D-09 XBig12= 4.78D-08 3.63D-05. 7 vectors produced by pass 5 Test12= 7.41D-15 1.28D-09 XBig12= 6.24D-12 2.52D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.28D-09 XBig12= 8.82D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 361 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.409 -7.611 131.001 4.182 2.227 78.990 281.049 -4.360 277.788 7.611 6.088 126.332 (Enter /mnt/data/applications/G09/g09/l716.exe) PT945.300S 2017-05-11T19:48:59.000+02:00 -88.09857 -18.81202 -18.75713 -14.06219 -13.99380 -10.05521 -9.99846 -9.95498 -9.95261 -9.93871 -9.92608 -9.90513 -9.89298 -7.69905 -5.72247 -5.71698 -5.70849 -1.01919 -0.93799 -0.92179 -0.82253 -0.74459 -0.70698 -0.67358 -0.66287 -0.60505 -0.59432 -0.56616 -0.50337 -0.48920 -0.47535 -0.45887 -0.42413 -0.42162 -0.41326 -0.39961 -0.39700 -0.38560 -0.37772 -0.37399 -0.36471 -0.35011 -0.33301 -0.31878 -0.31682 -0.31187 -0.29933 -0.25881 -0.24026 -0.22890 -0.22402 -0.21927 -0.19543 -0.04725 -0.03889 0.00754 0.01025 0.02461 0.03594 0.06852 0.08961 0.09582 0.11158 0.11989 0.13109 0.13306 0.14005 0.14145 0.14472 0.16039 0.16981 0.17546 0.18970 0.19363 0.20643 0.20873 0.22766 0.23277 0.24118 0.24358 0.24845 0.26859 0.27095 0.27136 0.28533 0.29951 0.30603 0.30869 0.32816 0.33061 0.34344 0.34895 0.35575 0.37593 0.37994 0.38291 0.39597 0.41540 0.42466 0.45363 0.45987 0.48559 0.50611 0.53204 0.54331 0.56006 0.57364 0.60421 0.63131 0.64019 0.64923 0.67116 0.68560 0.70404 0.71827 0.72951 0.75718 0.80894 0.81607 0.83865 0.85658 0.86960 0.90819 0.92795 0.93826 0.95808 0.97356 1.02746 1.03312 1.04520 1.06632 1.07881 1.10457 1.12771 1.14165 1.16256 1.17763 1.25481 1.27531 1.29052 1.34645 1.38914 1.53834 1.65065 1.70806 5.12907 5.14696 5.27186 7.43342 22.33572 22.38375 22.42498 22.50401 22.51780 22.58895 22.60295 22.69409 31.47455 31.54103 41.49788 41.54107 191.68588 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O N N C C C C C C C C H H H H H H H H H H H H 0.316191 -0.300203 -0.255035 -0.221318 -0.063837 -0.354715 -0.490649 -0.103686 0.289035 -0.740720 0.033804 -0.489681 -0.562660 0.251917 0.251989 0.238145 0.238145 0.249922 0.298735 0.260961 0.232074 0.244552 0.244006 0.218186 0.214842 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N N C C C C C C C C 0.316191 -0.300203 -0.255035 -0.221318 -0.063837 0.149192 -0.014359 -0.103686 0.289035 -0.192063 0.294764 0.230951 -0.129632 0.00000 -9.28988539e-01 9.45393106e-01 1.46246726e-01 1.82408749e+02 -7.61050586e+00 1.31001288e+02 4.18209713e+00 2.22703208e+00 7.89901442e+01 -0.0020 -0.0013 0.0008 5.9337 6.3391 10.6091 35.6228 49.9482 66.1008 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6176 49.8654 66.0864 85.4520 89.3055 105.1946 127.3154 138.3862 176.9834 193.6247 221.9743 235.0560 291.7342 320.5206 372.3767 399.0104 486.7045 526.1260 552.6483 591.0184 689.4260 703.1795 710.9432 768.0622 819.6434 868.9771 885.7727 934.1395 944.0521 947.4165 968.3408 992.0141 1019.2623 1073.4985 1086.9899 1112.0785 1118.8120 1147.8744 1180.3916 1183.0056 1212.0230 1215.1701 1242.2406 1282.2660 1293.9389 1299.3559 1353.8406 1408.0525 1431.8712 1434.8218 1451.6749 1467.8956 1469.1805 1492.7867 1542.3485 1644.9430 1651.8091 3005.4711 3009.1304 3027.7011 3034.7994 3055.5382 3087.5247 3091.1077 3107.9989 3113.3043 3132.7312 3148.0540 3197.9267 5.1343 3.5220 2.6950 2.6106 1.2425 3.3483 4.0912 2.9624 3.9160 3.3446 4.4551 5.1719 3.2019 4.1485 5.1283 2.7724 6.6190 5.7339 2.8637 7.5650 10.9575 2.0667 6.1299 7.1937 1.1961 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