Gaussian 09 GINC-KIMIK2020 CBGUSER 000241004 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 118.13589999999999 0 1 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19SN2CCCCC3CHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21381.inp" -scrdir="/scratch/" chk=000241004.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 3 7 4 7 4 5 6 9 10 11 12 13 14 15 16 8 17 18 19 1.8638 1.8096 1.4726 1.2819 1.556 1.5165 1.5166 1.1142 1.1142 1.0987 1.0993 1.0979 1.0987 1.0979 1.0993 1.4726 1.1025 1.1025 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 5 2 2 2 3 3 9 3 3 3 11 11 12 3 3 3 14 14 15 1 1 2 7 7 7 17 17 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 7 4 5 6 5 6 6 3 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 2 8 8 17 18 19 18 19 19 92.3442 115.9375 104.1454 107.2297 107.2297 112.4729 112.4733 112.6364 112.762 107.7245 107.7223 111.2775 111.2754 105.7393 112.1273 112.21 111.4983 106.5864 106.7681 107.3095 112.127 111.4983 112.2089 106.7687 106.5884 107.3085 114.8109 116.9291 128.26 111.655 111.6552 111.6864 107.3297 107.1208 107.1212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 7 7 7 4 4 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 1 1 1 2 2 2 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 3 3 3 7 7 4 4 4 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 4 5 6 2 8 3 9 10 1 8 2 9 10 2 9 10 2 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 -0.0075 -119.4058 119.3912 0.0058 -179.9966 -0.0049 -123.1833 123.1694 -0.0015 -179.9989 0.0083 121.1865 -121.1656 115.7822 -123.0396 -5.3917 -115.7658 5.4124 123.0603 -60.9628 58.9626 179.3754 -174.865 -54.9396 65.4732 56.7685 176.6939 -62.8933 60.9398 -179.3979 -58.9871 174.8422 -65.4955 54.9152 -56.7914 62.8708 -176.7184 60.0896 -60.0738 -179.9924 -119.9131 119.9235 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 114 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 19 19 19 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= 2775 NPrTT= 13403 LenC2= 2709 LenP2D= 9518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.82D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00535 0.00547 0.01128 0.01230 0.01641 0.03973 0.04257 0.05592 0.05597 0.05774 0.05779 0.05835 0.05867 0.07518 0.07594 0.08244 0.11661 0.11713 0.13273 0.13929 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16077 0.16304 0.18067 0.20319 0.24848 0.24992 0.25313 0.28529 0.30701 0.31095 0.32159 0.32209 0.33111 0.33333 0.33405 0.33598 0.33764 0.33800 0.33826 0.33921 0.34092 0.34705 0.37006 0.67785 RFO step: Lambda=-1.44435477D-06. 1 2 0.00090903 0.00000080 0.00000074 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.65682 3.52761 2.79082 2.45030 2.99802 2.91595 2.91631 2.09211 2.09214 2.08727 2.08546 2.09425 2.08730 2.09441 2.08539 2.84204 2.08866 2.08866 2.08109 1.56115 1.99892 1.82209 1.89970 1.89877 1.94549 1.94399 1.94853 1.99089 1.88555 1.88570 1.91388 1.91523 1.86841 1.94613 1.93943 1.91415 1.88772 1.88272 1.89195 1.94649 1.91503 1.93882 1.88248 1.88761 1.89165 2.05172 2.05182 2.17964 1.93252 1.93304 1.91176 1.87332 1.90628 1.90632 0.00059 -2.07871 2.07770 -0.00072 -3.14120 -0.00003 -2.13285 2.13462 0.00057 3.14096 -0.00046 2.11674 -2.11884 2.04754 -2.11845 -0.07084 -2.04663 0.07056 2.11818 -1.08496 1.02253 3.11401 -3.08540 -0.97791 1.11357 1.01129 3.11878 -1.07292 1.08811 -3.11035 -1.01906 3.08717 -1.11128 0.98001 -1.00869 1.07604 -3.11586 1.03752 -1.03853 3.14090 -2.10286 2.10427 0.00051 0.00035 -0.00022 0.00002 -0.00021 -0.00036 -0.00014 -0.00013 0.00003 0.00003 -0.00007 -0.00005 0.00001 -0.00007 0.00000 -0.00006 0.00009 -0.00004 -0.00005 -0.00001 0.00003 0.00035 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00005 -0.00016 0.00010 0.00008 0.00001 0.00001 -0.00003 -0.00005 -0.00001 0.00014 0.00001 -0.00004 -0.00006 -0.00005 0.00013 -0.00001 -0.00004 0.00001 -0.00005 -0.00021 0.00007 0.00014 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00004 -0.00002 -0.00004 0.00003 0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00031 0.00020 0.00004 -0.00001 0.00005 0.00004 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00015 -0.00001 -0.00001 -0.00003 -0.00005 0.00004 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00006 0.00003 0.00003 0.00004 -0.00013 -0.00013 0.00018 -0.00005 -0.00006 -0.00021 0.00013 0.00010 0.00010 -0.00005 -0.00020 -0.00007 0.00010 0.00013 0.00010 0.00001 0.00010 -0.00011 -0.00010 -0.00009 -0.00021 0.00003 0.00019 0.00019 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00013 -0.00012 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00004 -0.00007 -0.00001 0.00005 0.00002 0.00008 -0.00014 -0.00005 -0.00010 -0.00010 -0.00001 -0.00006 -0.00017 -0.00007 -0.00012 0.00018 0.00013 0.00009 0.00013 0.00009 0.00004 0.00019 0.00015 0.00011 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00187 -0.00087 -0.00019 -0.00040 -0.00108 -0.00037 -0.00035 0.00008 0.00005 -0.00029 -0.00024 0.00001 -0.00027 -0.00001 -0.00025 0.00033 -0.00015 -0.00019 -0.00004 0.00016 0.00133 -0.00027 -0.00060 -0.00057 0.00032 0.00028 0.00071 -0.00041 0.00039 0.00023 0.00002 -0.00001 -0.00020 -0.00033 -0.00010 0.00094 -0.00006 -0.00023 -0.00024 -0.00031 0.00093 -0.00014 -0.00021 -0.00006 -0.00024 -0.00081 0.00033 0.00048 -0.00001 -0.00015 -0.00019 0.00020 0.00007 0.00010 -0.00032 -0.00026 -0.00041 0.00045 0.00080 0.00010 0.00006 -0.00002 -0.00040 -0.00078 0.00021 0.00045 0.00021 -0.00049 -0.00026 -0.00050 0.00090 0.00114 0.00089 -0.00034 -0.00071 -0.00046 0.00016 -0.00021 0.00004 -0.00099 -0.00136 -0.00111 0.00090 0.00105 0.00128 0.00040 0.00055 0.00077 0.00157 0.00173 0.00195 -0.00024 -0.00038 -0.00028 0.00015 0.00000 0.00010 0.00217 -0.00067 -0.00015 -0.00042 -0.00103 -0.00034 -0.00030 0.00006 0.00004 -0.00031 -0.00026 0.00001 -0.00029 -0.00002 -0.00027 0.00048 -0.00016 -0.00020 -0.00007 0.00011 0.00136 -0.00029 -0.00062 -0.00060 0.00033 0.00029 0.00077 -0.00038 0.00043 0.00027 -0.00011 -0.00014 -0.00003 -0.00038 -0.00016 0.00074 0.00007 -0.00013 -0.00014 -0.00036 0.00074 -0.00020 -0.00012 0.00007 -0.00014 -0.00079 0.00042 0.00037 -0.00010 -0.00024 -0.00040 0.00023 0.00025 0.00029 -0.00033 -0.00025 -0.00044 0.00045 0.00080 0.00010 0.00019 -0.00014 -0.00040 -0.00078 0.00021 0.00041 0.00023 -0.00053 -0.00033 -0.00051 0.00095 0.00115 0.00097 -0.00048 -0.00076 -0.00056 0.00006 -0.00022 -0.00002 -0.00116 -0.00144 -0.00124 0.00107 0.00119 0.00136 0.00053 0.00064 0.00082 0.00177 0.00188 0.00206 -0.00028 -0.00034 -0.00029 0.00010 0.00004 0.00010 3.65900 3.52694 2.79068 2.44989 2.99698 2.91562 2.91600 2.09217 2.09218 2.08697 2.08520 2.09425 2.08700 2.09439 2.08513 2.84252 2.08850 2.08846 2.08101 1.56126 2.00028 1.82180 1.89907 1.89817 1.94582 1.94428 1.94929 1.99051 1.88598 1.88596 1.91376 1.91509 1.86838 1.94575 1.93926 1.91489 1.88780 1.88258 1.89181 1.94614 1.91576 1.93862 1.88236 1.88768 1.89151 2.05093 2.05225 2.18001 1.93241 1.93279 1.91136 1.87354 1.90653 1.90660 0.00026 -2.07896 2.07726 -0.00027 -3.14040 0.00007 -2.13266 2.13448 0.00017 3.14018 -0.00024 2.11715 -2.11860 2.04701 -2.11878 -0.07135 -2.04568 0.07172 2.11915 -1.08544 1.02177 3.11346 -3.08534 -0.97813 1.11355 1.01014 3.11734 -1.07416 1.08918 -3.10916 -1.01770 3.08770 -1.11064 0.98082 -1.00692 1.07792 -3.11380 1.03724 -1.03887 3.14061 -2.10276 2.10431 0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000086 0.004745 0.000909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.622173e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 3 7 4 7 4 5 6 9 10 11 12 13 14 15 16 8 17 18 19 1.9351 1.8667 1.4768 1.2966 1.5865 1.5431 1.5432 1.1071 1.1071 1.1045 1.1036 1.1082 1.1046 1.1083 1.1035 1.5039 1.1053 1.1053 1.1013 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 3 4 1 1 1 4 4 5 2 2 2 3 3 9 3 3 3 11 11 12 3 3 3 14 14 15 1 1 2 7 7 7 17 17 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 7 4 5 6 5 6 6 3 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 2 8 8 17 18 19 18 19 19 89.4475 114.5297 104.398 108.8446 108.7916 111.4683 111.3822 111.6423 114.0698 108.0343 108.0424 109.657 109.7346 107.0518 111.505 111.1211 109.6727 108.1587 107.8716 108.4008 111.5259 109.723 111.0863 107.8582 108.1519 108.3833 117.5549 117.5609 124.8842 110.725 110.7549 109.5358 107.3331 109.2218 109.2239 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 3 3 7 7 7 4 4 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 1 1 1 2 2 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 3 3 3 7 7 4 4 4 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 4 5 6 2 8 3 9 10 1 8 2 9 10 2 9 10 2 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 0.0338 -119.1014 119.0435 -0.0415 -179.9777 -0.0019 -122.2031 122.3046 0.0328 179.9638 -0.0262 121.28 -121.4004 117.3156 -121.3781 -4.0586 -117.2632 4.043 121.3626 -62.1635 58.5866 178.4198 -176.7804 -56.0304 63.8028 57.9429 178.693 -61.4739 62.3439 -178.21 -58.3879 176.8821 -63.6718 56.1503 -57.7936 61.6525 -178.5254 59.4457 -59.5033 179.9604 -120.4852 120.5657 -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 0 118.13589999999999 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19SN2CCCCC3CHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.620070 0.000000 1.863828 2.522448 0.000000 2.704156 1.472598 1.555998 0.000000 2.729141 3.575270 1.516536 2.554409 0.000000 2.729154 3.575153 1.516555 2.554430 2.523927 0.000000 1.809602 1.281903 2.650362 2.337342 3.692840 3.692697 0.000000 2.803036 2.479876 4.074130 3.769205 5.028510 5.028329 1.472617 0.000000 3.481926 2.099762 2.218291 1.114194 3.328664 2.568384 3.069730 4.416803 0.000000 3.481750 2.099742 2.218274 1.114207 2.568310 3.328806 3.069634 4.416701 1.776625 0.000000 2.934054 4.435222 2.182260 3.520616 1.098706 2.784645 4.302411 5.522674 4.241223 3.657803 0.000000 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-0.00791 0.13656 0.00039 0.02505 -0.00004 -0.00003 0.03111 -0.00001 -0.04240 0.00000 0.03752 -0.01206 0.00004 -0.00004 0.02556 -0.09614 0.00003 -0.02922 -0.01023 0.00002 -0.01192 -0.01823 0.00003 0.08436 -0.00002 -0.07776 -0.15152 -0.06116 -0.00002 -0.06402 0.08222 0.00000 0.03745 0.05007 -0.06231 0.28376 0.10056 0.00000 -0.25256 0.33052 0.00001 0.00006 -0.77757 0.62958 0.58090 0.00004 -0.00005 0.25713 0.11688 -0.76619 0.00032 -0.01232 -0.00855 0.00000 0.02585 0.02757 0.01581 0.00498 0.00515 0.00000 0.00595 0.00108 0.00480 0.00532 0.00009 0.00073 0.00029 0.00038 0.00096 0.00340 0.00000 0.00007 0.00142 0.00190 -0.00049 0.00000 -0.01157 -0.00002 0.00694 -0.01152 0.00000 0.00448 0.01245 -0.03753 0.00000 0.00284 -0.05586 0.00038 0.08551 0.00001 0.05629 0.09875 0.00003 -0.00002 -0.09453 0.04734 -0.00006 0.06489 -0.00001 -0.00004 0.19061 0.56176 -0.01862 -0.20601 0.00000 -0.23113 -0.52162 0.05839 0.08922 -1.05766 -0.11013 1.62927 0.00476 0.22562 -0.00082 -0.00068 0.72150 -0.00034 -0.32010 -0.00031 1.09946 0.22946 0.00007 0.00010 0.04143 0.45393 -0.00017 -0.22739 -0.22057 -0.00023 -0.24734 -0.18962 0.00007 -0.02099 -0.00002 -0.73086 -0.77941 -0.25005 -0.00014 -0.36039 0.53614 -0.00002 0.38613 0.11661 0.09699 -1.48172 -0.40100 0.00003 0.28891 -0.58639 0.00001 -0.00013 1.41738 -1.21404 -1.15278 -0.00008 -0.00002 0.31002 -0.02483 0.87232 -0.00048 -0.09808 0.03491 0.00000 -0.17018 -0.08788 -0.08661 -0.02292 -0.01835 -0.00005 -0.12455 0.00591 -0.05020 -0.01873 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74104 1.22735 0.97771 1.00792 1.06819 0.87872 1.79005 1.79764 1.80936 0.21221 0.21102 0.20944 0.59372 0.68991 0.83637 0.30242 0.55320 0.90966 1.15974 0.83039 0.88432 0.71482 0.97309 1.05926 0.89480 0.06445 0.13614 0.25819 1.17442 0.81398 0.71876 0.63329 0.85056 0.81696 0.89563 0.05841 0.07227 0.06634 1.17436 0.81412 0.73571 0.66043 0.78927 0.89137 0.95188 0.11737 0.11823 0.24424 1.17424 0.81425 0.72738 0.67092 0.91636 0.93034 0.87323 0.19846 0.24086 0.13907 1.17424 0.81425 0.72739 0.67088 0.90143 0.92681 0.89167 0.16863 0.23633 0.17339 1.17456 0.81406 0.78244 0.45002 0.91484 0.86013 0.76979 0.01302 0.09936 0.24807 1.17415 0.81434 0.72567 0.69629 0.87304 0.94597 0.93550 0.11679 0.23279 0.19491 0.50857 0.25261 0.50857 0.25263 0.51192 0.25650 0.51106 0.24661 0.51295 0.27180 0.51192 0.25649 0.51296 0.27181 0.51106 0.24663 0.50507 0.25279 0.50507 0.25278 0.50380 0.24177 -1.1376 -0.1807 0.1505 1.1617 -50.5925 -60.9828 -56.6719 -4.4269 -0.0400 1.1506 5.4899 -4.9004 -0.5895 -4.4269 -0.0400 1.1506 16.3532 29.4174 -16.7680 -6.5642 0.6308 -5.1353 0.4504 10.6877 -4.5841 1.9436 -922.9537 -377.5685 -255.9829 5.9788 34.2738 8.3339 12.2774 38.6941 11.1581 -219.4451 -204.1831 -103.8056 2.3714 11.5810 2.3009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19SN2CCCCC3CHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.721289 0.000000 1.935108 2.570827 0.000000 2.790757 1.476841 1.586482 0.000000 2.838067 3.638616 1.543056 2.586473 0.000000 2.837288 3.637178 1.543242 2.585301 2.553257 0.000000 1.866733 1.296645 2.675756 2.335033 3.755433 3.754363 0.000000 2.888687 2.484695 4.141660 3.783467 5.140744 5.139236 1.503943 0.000000 3.547297 2.102161 2.219066 1.107099 3.328195 2.553671 3.063163 4.422813 0.000000 3.548980 2.102277 2.220086 1.107114 2.557060 3.327922 3.063870 4.423762 1.780505 0.000000 3.045120 4.516754 2.202408 3.557989 1.104537 2.807990 4.390278 5.677772 4.239346 3.652192 0.000000 3.005260 3.556861 2.196848 2.810387 1.103579 3.517031 3.636766 4.882155 3.761013 2.524778 1.788199 0.000000 3.836840 4.149937 2.181871 2.853473 1.108228 2.809559 4.545939 5.991985 3.347364 2.561665 1.788708 1.793927 0.000000 3.046139 4.516549 2.202845 3.557374 2.807209 1.104550 4.390884 5.678232 3.649015 4.239579 2.609452 3.820361 3.162927 0.000000 3.836661 4.147641 2.182746 2.851689 2.811869 1.108313 4.544415 5.989908 2.556845 3.346625 3.167327 3.825609 2.613077 1.788634 0.000000 3.001826 3.554313 2.196547 2.809228 3.516655 1.103543 3.633752 4.878032 2.522116 3.760537 3.819855 4.367105 3.824088 1.788103 1.793770 0.000000 3.111103 3.204306 4.558510 4.389196 5.702639 5.287396 2.158695 1.105271 4.876616 5.192692 6.116187 5.601300 6.585484 5.724270 6.220162 4.852972 0.000000 3.112047 3.205067 4.559452 4.390205 5.290226 5.702325 2.159073 1.105273 5.192737 4.879122 5.724977 4.858700 6.223859 6.117890 6.585198 5.597981 1.780776 0.000000 3.838782 2.613905 4.786376 4.073624 5.793798 5.792022 2.140633 1.101265 4.598469 4.599090 6.464019 5.478362 6.530177 6.464091 6.527482 5.474236 1.798853 1.798878 0.000000 2.8941203 1.2892031 1.1254500 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 13403 LenC2= 2702 LenP2D= 9441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.14D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -687.339014707178 -687.324319495286 0.014695211892 -687.474683022302 -0.150363527016 -687.489457235707 -0.014774213405 -687.557031546777 -0.067574311070 -687.558496238829 -0.001464692052 -687.558594646330 -0.000098407500 -687.558600697190 -0.000006050860 -687.558693011371 -0.000092314181 -687.558693159061 -0.000000147690 -687.558693212783 -0.000000053722 -687.558693317095 -0.000000104312 -687.558693320268 -0.000000003174 -687.558693320650 -0.000000000381 -687.558693320678 -0.000000000028 -687.558693320675 0.000000000003 -687.558693321 16 6.853926969400e+02 -2.548348971542e+03 7.105011579679e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19653851. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.47568774e-01 -7.10736144e-02 5.92222364e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004935053 -0.039346747 0.005395356 0.006982286 0.028338381 -0.005138267 -0.001059686 0.001011191 0.000117350 0.004711587 0.016042355 -0.003004676 -0.007524385 0.001048239 0.013090955 -0.010109918 -0.002596860 -0.010950131 -0.010517237 -0.001161309 0.001401880 0.023385081 0.001901594 -0.002831075 0.000582914 -0.003207142 0.002944323 0.000112387 -0.003869904 -0.001974188 -0.001527304 -0.004346859 -0.000712111 0.003599125 0.001394419 0.000765629 -0.004862008 0.005294135 -0.001560647 -0.001226923 -0.003885590 0.002257549 -0.004571842 0.005689855 0.000875500 0.003314443 0.001002083 -0.001861659 -0.001557230 -0.002490378 -0.000690796 -0.001283503 -0.002116279 0.001702493 -0.003382840 0.001298816 0.000172516 0.039346747 0.008535734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -687.565781130741 -687.565795048597 -0.000013917856 -687.565791348476 0.000003700120 -687.565796624242 -0.000005275765 -687.565796992424 -0.000000368183 -687.565797001489 -0.000000009064 -687.565797002806 -0.000000001318 -687.565797002856 -0.000000000050 -687.565797002850 0.000000000007 -687.565797002851 -0.000000000001 -687.565797003 10 6.849557419705e+02 -2.530486740152e+03 7.018643601626e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19653116. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.82232 -1.34541 -0.68585 -0.27250 -0.35660 -1.05546 -0.50116 -0.00020 0.15362 -0.36815 -0.46564 0.12096 0.02588 -0.10542 0.16346 -0.13481 -0.03634 -0.05439 -0.13131 -0.16827 -0.08711 -0.36052 -0.28787 0.10002 -0.10565 -0.21905 -0.13187 -0.58131 -0.21706 -0.09552 0.31590 -0.03682 -0.32765 0.31719 -0.31049 -1.45559 -0.48448 0.11445 -0.06471 -0.04333 -0.14328 1.91886 -0.27666 -0.76649 0.62928 -0.01177 -0.16534 -0.60549 -0.04418 0.25634 -0.04625 0.01064 -0.01702 -0.06004 0.04451 -0.07717 -0.11272 0.01085 0.00392 0.00975 -0.11320 0.01313 -0.00579 -0.01498 -0.00002 -0.00006 -0.00017 -0.00009 -0.00018 -0.00024 0.00000 0.00000 -0.00029 -0.00019 0.00007 0.00000 0.01138 -0.01506 0.06606 -0.07692 -0.00025 0.05078 0.02084 -0.09031 -0.00008 0.01838 -0.11827 0.11056 -0.00021 -0.00006 0.04195 0.19293 -0.00003 -0.00036 -0.11601 0.02448 0.00004 0.00712 -0.00001 0.00001 0.00289 0.06979 0.00245 0.02247 0.00006 -0.00957 -0.03302 0.01206 -0.09318 0.00164 -0.02844 0.00431 0.13096 0.02199 0.00002 0.00004 0.03954 0.00001 -0.03542 -0.00001 0.04092 -0.01375 -0.00023 0.00052 0.01530 -0.08291 0.00010 -0.01148 -0.00354 -0.00003 0.01728 -0.00454 0.00054 0.07135 0.00011 -0.10698 -0.11968 -0.11230 -0.00030 -0.07527 0.08415 -0.00005 0.04393 0.02516 -0.09161 0.26050 0.16247 0.00151 -0.27884 0.28087 0.00084 -0.00013 -0.24444 -0.84378 0.76990 0.00204 -0.00053 0.25332 0.02610 -0.76118 0.00074 -0.02367 -0.00612 0.00002 0.02456 0.02515 0.01488 0.00498 0.00599 -0.00008 0.00792 0.00016 0.00506 0.00483 0.00007 0.00065 0.00017 0.00033 0.00097 0.00334 0.00002 0.00004 0.00122 0.00166 -0.00045 0.00000 -0.01032 -0.00079 0.00884 -0.01209 -0.00003 0.00556 0.00694 -0.03924 -0.00001 0.01823 -0.06845 0.08053 -0.00015 -0.00002 0.02602 0.10844 -0.00003 -0.00025 -0.08927 0.04088 0.00001 0.06535 -0.00010 -0.00022 0.14945 0.42917 -0.03244 -0.14045 -0.00047 -0.44345 -0.41513 -0.18419 -1.13886 0.01919 -0.30930 0.05040 1.54198 0.18489 0.00103 0.00078 0.85012 0.00129 -0.20957 -0.00088 0.96549 0.28440 0.00224 -0.00267 -0.00968 0.57252 -0.00037 -0.34288 -0.09809 -0.00033 0.03657 -0.27558 0.00010 -0.12579 -0.00161 -0.68153 -0.54091 -0.51872 -0.00021 -0.30048 0.47825 0.00071 0.36457 0.12360 0.04807 -1.35484 -0.64302 -0.00148 0.30989 -0.45812 -0.00132 0.00011 0.39522 1.52961 -1.48722 -0.00381 -0.00079 0.40127 0.05747 0.94698 -0.00008 -0.05502 0.02536 0.00006 -0.15134 -0.07433 -0.07630 -0.02442 -0.02588 0.00110 -0.12636 0.01583 -0.04644 -0.01591 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74107 1.22730 0.97836 1.00775 1.07179 0.89006 1.78961 1.79604 1.80928 0.21249 0.21157 0.20969 0.58375 0.66481 0.83175 0.34581 0.56098 0.92667 1.15982 0.83031 0.89053 0.73004 0.96864 1.04217 0.89258 0.07196 0.13394 0.26549 1.17456 0.81398 0.71829 0.65687 0.82963 0.78668 0.88144 0.07143 0.08904 0.05792 1.17438 0.81412 0.73681 0.66129 0.78793 0.88425 0.95348 0.11158 0.12397 0.23789 1.17428 0.81428 0.72698 0.68363 0.90833 0.92419 0.86797 0.19313 0.23441 0.14402 1.17428 0.81428 0.72697 0.68361 0.89177 0.92217 0.88641 0.16475 0.23080 0.17634 1.17468 0.81405 0.78178 0.48251 0.89634 0.84156 0.75262 0.02724 0.09333 0.24587 1.17419 0.81434 0.72666 0.70448 0.85787 0.94698 0.93254 0.11612 0.22958 0.19738 0.51161 0.24993 0.51159 0.24996 0.50963 0.26183 0.50933 0.25082 0.50867 0.28186 0.50965 0.26182 0.50864 0.28183 0.50934 0.25075 0.50447 0.25721 0.50447 0.25719 0.50514 0.24171 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N C C C C C C H H H H H H H H H H H 0.141208 0.014518 -0.079843 -0.485711 -0.671226 -0.671381 -0.109978 -0.700129 0.238457 0.238455 0.228540 0.239847 0.209478 0.228531 0.209521 0.239906 0.238316 0.238341 0.253149 0.00000 -4.74762166e-01 -7.91959487e-05 5.08944549e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2067 -0.0002 0.1294 1.2136 -50.6464 -60.9375 -57.0156 -4.1537 -0.1227 1.0718 5.5534 -4.7377 -0.8158 -4.1537 -0.1227 1.0718 13.6277 35.1841 -17.7379 -6.8838 2.8200 -5.2453 0.1786 12.7413 -4.8009 1.9651 -964.6104 -396.5670 -260.8963 7.7900 35.7033 9.8522 13.5178 40.9021 12.8604 -226.6442 -212.5327 -108.0374 2.1663 11.7251 2.6402 0 -687.565797 3.025E-9 1.283E-4 4.1288396,-3.522338,-0.6065016,-3.0881688,-0.0912011,0.7968453 C01 [X(C6H11N1S1)] -0.4747622 -0.0000792 0.0508945 @ 0.000363468 0.000005086 -0.000030351 -0.000197362 -0.000500881 0.000126302 -0.000323282 0.000466264 -0.000032152 -0.000033680 -0.000145571 -0.000005409 0.000138765 -0.000029292 -0.000114007 0.000148512 0.000005194 0.000075642 0.000029815 0.000130404 -0.000001196 0.000111559 -0.000111722 -0.000005163 -0.000081034 0.000019340 -0.000002878 -0.000065585 0.000020537 0.000000937 0.000029589 0.000058183 -0.000035934 -0.000043582 -0.000001776 -0.000036772 -0.000027265 -0.000016177 0.000081911 0.000033127 0.000057199 0.000012873 -0.000031708 -0.000048897 -0.000076395 -0.000028167 -0.000004319 0.000047324 0.000004543 0.000040930 0.000023606 -0.000019700 0.000047358 -0.000028173 -0.000008015 0.000008140 -0.000000166 118.13589999999999 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19SN2CCCCC3CHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000241004 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.13589999999999 0 1 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19SN2CCCCC3CHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21751.inp" -scrdir="/scratch/" chk=000241004-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 000241004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000580 0.000160 0.006215 0.002150 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.959288e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 456.1008237907 110 248 110 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19SN2CCCCC3CHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.721289 0.000000 1.935108 2.570827 0.000000 2.790757 1.476840 1.586482 0.000000 2.838067 3.638617 1.543056 2.586473 0.000000 2.837288 3.637178 1.543243 2.585302 2.553257 0.000000 1.866734 1.296645 2.675756 2.335032 3.755433 3.754363 0.000000 2.888688 2.484695 4.141660 3.783467 5.140745 5.139237 1.503944 0.000000 3.547297 2.102161 2.219067 1.107100 3.328196 2.553671 3.063164 4.422813 0.000000 3.548980 2.102277 2.220086 1.107114 2.557061 3.327922 3.063870 4.423763 1.780505 0.000000 3.045120 4.516753 2.202408 3.557989 1.104537 2.807990 4.390278 5.677773 4.239347 3.652192 0.000000 3.005259 3.556861 2.196848 2.810388 1.103579 3.517031 3.636766 4.882155 3.761014 2.524778 1.788199 0.000000 3.836840 4.149937 2.181871 2.853473 1.108228 2.809559 4.545939 5.991985 3.347364 2.561664 1.788708 1.793927 0.000000 3.046138 4.516548 2.202845 3.557374 2.807210 1.104550 4.390883 5.678232 3.649014 4.239579 2.609453 3.820361 3.162928 0.000000 3.836661 4.147641 2.182747 2.851690 2.811870 1.108313 4.544415 5.989909 2.556845 3.346625 3.167327 3.825609 2.613077 1.788634 0.000000 3.001826 3.554313 2.196548 2.809228 3.516655 1.103543 3.633753 4.878033 2.522117 3.760538 3.819855 4.367106 3.824088 1.788102 1.793770 0.000000 3.111104 3.204306 4.558510 4.389196 5.702639 5.287397 2.158695 1.105271 4.876616 5.192691 6.116187 5.601300 6.585484 5.724270 6.220162 4.852973 0.000000 3.112047 3.205067 4.559452 4.390205 5.290226 5.702325 2.159073 1.105273 5.192738 4.879122 5.724977 4.858700 6.223859 6.117890 6.585198 5.597982 1.780776 0.000000 3.838782 2.613906 4.786375 4.073624 5.793798 5.792022 2.140633 1.101264 4.598470 4.599090 6.464019 5.478362 6.530177 6.464091 6.527483 5.474236 1.798852 1.798878 0.000000 C6H11NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:8,5,6,4,7,3,2,1/E:(2,3)/CRV:5.3,7.2/rA:19SN2CCCCC3CHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s1s2;s7;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 2.8941199 1.2892030 1.1254499 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= 2775 NPrTT= 13403 LenC2= 2702 LenP2D= 9441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.14D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -687.352426902094 -687.312402072026 0.040024830068 -687.471284309251 -0.158882237225 -687.501175748663 -0.029891439412 -687.563275473993 -0.062099725330 -687.565507211962 -0.002231737970 -687.565714721539 -0.000207509577 -687.565728316412 -0.000013594873 -687.565772534928 -0.000044218516 -687.565772661193 -0.000000126265 -687.565772630281 0.000000030912 -687.565772672766 -0.000000042485 -687.565772675951 -0.000000003185 -687.565772676086 -0.000000000135 -687.565772676107 -0.000000000020 -687.565772676114 -0.000000000008 -687.565772676 16 6.849558126618e+02 -2.530486794378e+03 7.018643852496e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19653300. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19648837. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.37D-15 1.67D-09 XBig12= 1.75D+02 8.18D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.37D-15 1.67D-09 XBig12= 1.07D+02 2.71D+00. 57 vectors produced by pass 2 Test12= 4.37D-15 1.67D-09 XBig12= 2.85D-01 7.33D-02. 57 vectors produced by pass 3 Test12= 4.37D-15 1.67D-09 XBig12= 1.25D-04 2.02D-03. 28 vectors produced by pass 4 Test12= 4.37D-15 1.67D-09 XBig12= 7.72D-09 1.42D-05. 5 vectors produced by pass 5 Test12= 4.37D-15 1.67D-09 XBig12= 9.81D-13 1.37D-07. 1 vectors produced by pass 6 Test12= 4.37D-15 1.67D-09 XBig12= 2.39D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.248 3.899 87.841 0.005 -0.006 64.214 167.374 11.537 199.611 0.015 -0.029 98.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT420.600S 2018-01-21T20:17:13.000+01:00 -88.07777 -13.99444 -9.96506 -9.95238 -9.93015 -9.90165 -9.89462 -9.89460 -7.67925 -5.70166 -5.69785 -5.68932 -0.86163 -0.74233 -0.69525 -0.63998 -0.62808 -0.61283 -0.49923 -0.47625 -0.41736 -0.41160 -0.40198 -0.38363 -0.38017 -0.35746 -0.35030 -0.34431 -0.33817 -0.30967 -0.30191 -0.27759 -0.27059 -0.21059 -0.19261 -0.03040 -0.01924 0.04487 0.08572 0.09672 0.10566 0.11229 0.12266 0.13121 0.14981 0.15380 0.15571 0.16922 0.17026 0.18690 0.18744 0.19265 0.19765 0.22529 0.24794 0.25967 0.26030 0.29505 0.29899 0.30962 0.31266 0.32865 0.34658 0.36462 0.38738 0.39277 0.42720 0.42993 0.45042 0.46744 0.50374 0.51663 0.55451 0.56205 0.60559 0.62097 0.65364 0.69255 0.73044 0.76556 0.82452 0.89678 0.90912 0.94092 0.95162 0.97983 1.03914 1.06179 1.07616 1.08556 1.11379 1.12122 1.14588 1.21003 1.22111 1.24672 1.26379 1.43950 5.14498 5.15786 5.24820 7.44843 22.41206 22.47569 22.60843 22.62448 22.62755 22.64736 31.51713 191.69568 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N C C C C C C H H H H H H H H H H H 0.141211 0.014526 -0.079692 -0.485654 -0.671235 -0.671458 -0.110025 -0.700095 0.238415 0.238417 0.228539 0.239839 0.209462 0.228535 0.209516 0.239913 0.238313 0.238332 0.253141 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S N C C C C C C 0.141211 0.014526 -0.079692 -0.008822 0.006605 0.006506 -0.110025 0.029692 0.00000 4.76593947e-01 -2.71964209e-02 5.18869543e-04 1.06247749e+02 3.89905086e+00 8.78411988e+01 5.25836268e-03 -6.42232736e-03 6.42136923e+01 -60.5678 -13.7892 -9.6929 -0.0035 -0.0032 -0.0010 13.8288 120.7993 209.8757 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 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 -60.2549 120.7975 209.8691 229.3771 249.9604 278.4536 283.2415 303.2224 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