Gaussian 09 GINC-KIMIK2030 CBGUSER 000118785 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 100.0776 0 1 AuxInfo=1/0/N:5,4,8,3,6,7,2,1/CRV:3.3,5.3,6.3,7.2/rA:18NN2CCCC3C3C3HHHHHHHHHH/rB:;s1;s3;s4;s1;s1s2;s2s6;s3;s3;s4;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15669.inp" -scrdir="/scratch/" chk=000118785.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 000118785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 2 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 3 6 7 7 8 4 9 10 5 11 12 13 14 15 8 16 17 18 1.4591 1.3567 1.3573 1.3146 1.3726 1.5271 1.0961 1.0962 1.5199 1.0967 1.0967 1.0947 1.0944 1.0947 1.375 1.081 1.0816 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 7 1 1 1 4 4 9 3 3 3 5 5 11 4 4 4 13 13 14 1 1 8 1 1 2 2 2 6 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 6 7 7 8 4 9 10 9 10 10 5 11 12 11 12 12 13 14 15 14 15 15 8 16 16 2 17 17 6 18 18 125.7409 125.679 108.5801 104.753 112.0937 107.2706 107.2224 111.1187 111.1111 107.8033 111.3565 110.0272 110.0506 109.3105 109.2673 106.7124 110.9803 110.272 110.9878 108.0897 108.3202 108.0858 104.2698 123.2664 132.4637 111.2361 123.1564 125.6075 111.161 121.2848 127.5542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 3 3 7 7 3 3 6 6 8 8 7 7 1 1 1 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 4 9 10 4 9 10 8 16 8 16 2 17 2 17 1 17 6 18 5 11 12 5 11 12 5 11 12 13 14 15 13 14 15 13 14 15 2 18 2 18 89.9985 -147.7647 -32.1963 -90.0177 32.2191 147.7875 179.9794 -0.0979 -0.0067 179.916 -179.9774 0.1034 0.0088 -179.9104 -0.0067 179.9101 0.0023 -179.9638 -179.5303 59.1071 -58.2064 60.4518 -60.9108 -178.2243 -59.5792 179.0582 61.7447 -60.2297 -179.9752 60.2793 61.5498 -58.1957 -177.9412 177.9906 58.2452 -61.5004 0.0028 179.9662 -179.9096 0.0538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2276 LenP2D= 8459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.36D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00402 0.00474 0.00685 0.02204 0.02295 0.02422 0.03695 0.04180 0.04745 0.04917 0.05423 0.05554 0.05606 0.05681 0.08188 0.09566 0.12098 0.12923 0.15018 0.15999 0.16001 0.16008 0.16072 0.16153 0.21691 0.22296 0.24654 0.25019 0.28739 0.29416 0.31333 0.34052 0.34059 0.34106 0.34155 0.34277 0.34293 0.34322 0.35700 0.35898 0.36018 0.36505 0.42858 0.46956 0.51865 0.53303 0.64266 RFO step: Lambda=-1.65351657D-07. 1 2 0.00066585 0.00000035 0.00000122 0.00000118 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.78619 2.64939 2.63546 2.54911 2.65458 2.92253 2.08984 2.09099 2.91617 2.09095 2.09163 2.09042 2.08676 2.09086 2.64199 2.05452 2.05601 2.05522 2.20827 2.21100 1.86239 1.83343 1.97436 1.88041 1.90119 1.91698 1.91759 1.87010 1.94824 1.90224 1.90571 1.92443 1.92019 1.86082 1.94334 1.93553 1.94295 1.87901 1.88081 1.87936 1.84803 2.13239 2.30271 1.95291 2.13925 2.19101 1.92801 2.11476 2.24040 1.31514 -2.84575 -0.82271 -1.75923 0.36306 2.38610 -3.09105 0.06101 -0.00573 -3.13685 3.09117 -0.05751 0.00596 3.14047 -0.00354 -3.13779 -0.00026 3.13670 3.13517 1.00529 -1.02111 1.03358 -1.09631 -3.12270 -1.01933 3.13397 1.10758 -1.06177 3.12951 1.03742 1.05529 -1.03662 -3.12871 3.10289 1.01098 -1.08111 0.00380 -3.13273 3.13348 -0.00305 -0.00009 0.00013 -0.00004 -0.00008 0.00016 0.00004 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00023 0.00022 0.00002 -0.00002 0.00024 0.00020 -0.00002 -0.00002 -0.00008 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00036 -0.00001 -0.00001 0.00000 0.00011 0.00012 -0.00022 -0.00017 0.00012 0.00021 0.00005 -0.00019 -0.00015 -0.00003 -0.00010 -0.00009 -0.00012 0.00010 0.00017 0.00005 -0.00008 0.00011 -0.00002 0.00000 -0.00002 0.00001 0.00013 -0.00034 0.00022 0.00019 -0.00014 -0.00006 0.00006 -0.00025 0.00019 0.00211 0.00209 0.00219 0.00147 0.00145 0.00155 -0.00065 -0.00102 -0.00011 -0.00048 0.00037 0.00067 -0.00017 0.00013 0.00037 0.00006 -0.00044 -0.00030 0.00018 0.00018 0.00023 -0.00004 -0.00004 0.00002 0.00021 0.00021 0.00027 0.00075 0.00072 0.00065 0.00063 0.00060 0.00053 0.00085 0.00083 0.00076 0.00034 0.00019 0.00075 0.00060 -0.00019 0.00020 -0.00007 -0.00013 0.00028 0.00008 0.00002 0.00001 -0.00005 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00010 0.00001 0.00005 0.00000 -0.00015 0.00001 0.00014 0.00021 0.00006 -0.00004 0.00007 -0.00005 -0.00005 0.00001 -0.00008 0.00002 0.00005 0.00006 -0.00004 -0.00001 0.00004 0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00008 0.00010 -0.00017 0.00006 0.00010 -0.00017 -0.00006 0.00023 -0.00183 -0.00188 -0.00185 -0.00181 -0.00186 -0.00183 0.00006 -0.00014 0.00004 -0.00016 -0.00002 -0.00015 0.00000 -0.00013 -0.00004 0.00010 0.00007 -0.00007 0.00015 0.00011 0.00009 0.00020 0.00016 0.00014 0.00025 0.00021 0.00018 0.00045 0.00047 0.00048 0.00047 0.00049 0.00049 0.00047 0.00049 0.00049 -0.00007 0.00008 0.00016 0.00030 -0.00042 0.00041 -0.00006 -0.00015 0.00052 0.00028 0.00000 -0.00001 -0.00013 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00045 0.00000 0.00004 0.00000 -0.00004 0.00014 -0.00007 0.00004 0.00018 0.00017 0.00012 -0.00024 -0.00020 -0.00002 -0.00018 -0.00007 -0.00007 0.00017 0.00013 0.00004 -0.00004 0.00012 -0.00001 -0.00004 -0.00003 0.00000 0.00011 -0.00043 0.00032 0.00003 -0.00007 0.00005 -0.00010 -0.00031 0.00041 0.00029 0.00022 0.00034 -0.00034 -0.00041 -0.00028 -0.00060 -0.00117 -0.00007 -0.00063 0.00035 0.00052 -0.00017 0.00000 0.00033 0.00016 -0.00037 -0.00036 0.00033 0.00029 0.00032 0.00016 0.00012 0.00015 0.00046 0.00042 0.00045 0.00120 0.00120 0.00113 0.00110 0.00109 0.00102 0.00132 0.00132 0.00125 0.00027 0.00026 0.00091 0.00090 2.78577 2.64980 2.63540 2.54895 2.65510 2.92281 2.08985 2.09098 2.91604 2.09093 2.09162 2.09043 2.08675 2.09084 2.64154 2.05452 2.05606 2.05522 2.20824 2.21114 1.86232 1.83347 1.97454 1.88058 1.90130 1.91674 1.91739 1.87007 1.94806 1.90217 1.90564 1.92460 1.92031 1.86086 1.94330 1.93564 1.94294 1.87897 1.88078 1.87936 1.84814 2.13196 2.30303 1.95293 2.13917 2.19105 1.92791 2.11446 2.24081 1.31543 -2.84553 -0.82237 -1.75957 0.36265 2.38582 -3.09165 0.05985 -0.00579 -3.13748 3.09152 -0.05699 0.00579 3.14046 -0.00320 -3.13763 -0.00063 3.13634 3.13550 1.00558 -1.02079 1.03374 -1.09618 -3.12255 -1.01887 3.13439 1.10803 -1.06057 3.13070 1.03855 1.05638 -1.03553 -3.12768 3.10421 1.01230 -1.07986 0.00408 -3.13247 3.13440 -0.00215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000032 0.002892 0.000666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.129031e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 3 6 7 7 8 4 9 10 5 11 12 13 14 15 8 16 17 18 1.4744 1.402 1.3946 1.3489 1.4047 1.5465 1.1059 1.1065 1.5432 1.1065 1.1068 1.1062 1.1043 1.1064 1.3981 1.0872 1.088 1.0876 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 6 7 1 1 1 4 4 9 3 3 3 5 5 11 4 4 4 13 13 14 1 1 8 1 1 2 2 2 6 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 6 7 7 8 4 9 10 9 10 10 5 11 12 11 12 12 13 14 15 14 15 15 8 16 16 2 17 17 6 18 18 126.5247 126.6811 106.7071 105.0475 113.1223 107.7394 108.93 109.8349 109.8701 107.1486 111.626 108.9906 109.189 110.2619 110.0185 106.6173 111.3452 110.8975 111.3226 107.6594 107.7624 107.6795 105.8841 122.1769 131.9356 111.8933 122.5699 125.5354 110.4669 121.1671 128.3654 -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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 6 6 6 7 7 7 3 3 7 7 3 3 6 6 8 8 7 7 1 1 1 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 4 9 10 4 9 10 8 16 8 16 2 17 2 17 1 17 6 18 5 11 12 5 11 12 5 11 12 13 14 15 13 14 15 13 14 15 2 18 2 75.3521 -163.0494 -47.1378 -100.7966 20.8018 136.7134 -177.1041 3.4958 -0.3281 -179.7282 177.1111 -3.295 0.3417 179.9355 -0.2026 -179.7821 -0.0148 179.7197 179.6321 57.5986 -58.5054 59.2198 -62.8137 -178.9176 -58.4031 179.5634 63.4594 -60.835 179.3076 59.4398 60.4634 -59.3939 -179.2617 177.7822 57.9248 -61.9429 0.2179 -179.4923 179.5353 -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 0 100.0776 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0.000000 2.182284 2.170100 2.873983 3.777897 4.926645 3.284311 1.087995 3.244980 2.556372 3.747332 3.461422 4.411079 4.795739 5.719715 5.514439 4.274800 0.000000 3.298662 2.176574 4.702999 5.380565 6.868335 2.241638 3.218654 1.087575 5.372526 5.003099 5.428715 5.058602 7.388449 7.486329 7.111579 2.800030 4.238964 0.000000 6.3492014 1.0482394 0.9695512 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2272 LenP2D= 8398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.48D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -343.493477887815 -343.525895717976 -0.032417830160 -343.623044281575 -0.097148563600 -343.637103911066 -0.014059629490 -343.652168390652 -0.015064479586 -343.652616754767 -0.000448364115 -343.652643119532 -0.000026364766 -343.652648070350 -0.000004950818 -343.652489518128 0.000158552223 -343.652489613776 -0.000000095648 -343.652489639187 -0.000000025411 -343.652489667156 -0.000000027969 -343.652489668070 -0.000000000914 -343.652489668087 -0.000000000018 -343.652489668110 -0.000000000022 -343.652489668111 -0.000000000002 -343.652489668 16 3.426206380942e+02 -1.525390929340e+03 4.758137635966e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13742628. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79470072e+00 -5.32975707e-01 3.47327299e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.041054344 0.005792643 0.014893150 -0.035105329 0.012330860 -0.009456506 -0.003768300 -0.000263936 -0.000933703 0.001774055 -0.000075250 -0.001554727 0.004386399 0.000098020 -0.000827558 -0.003802130 -0.027020339 -0.002541314 0.014325761 0.031739019 0.003928852 -0.031114208 -0.021510657 -0.009357010 0.004513684 0.004538060 0.003532768 0.004849467 -0.003916325 0.003558424 -0.003541588 0.004891933 -0.002970492 -0.003543495 -0.004859671 -0.003201334 0.003033059 0.005334710 0.004364555 0.005401086 0.000168833 -0.003962854 0.003153592 -0.005462161 0.004131934 0.000963284 -0.003142862 0.000480049 0.002163879 0.003957187 0.001059052 -0.004743560 -0.002600064 -0.001143284 0.041054344 0.011683275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -343.660577617420 -343.660615443273 -0.000037825853 -343.660615404700 0.000000038573 -343.660615741751 -0.000000337052 -343.660615802857 -0.000000061106 -343.660615804278 -0.000000001421 -343.660615804435 -0.000000000157 -343.660615804464 -0.000000000029 -343.660615804467 -0.000000000004 -343.660615804 9 3.419775429466e+02 -1.511026380566e+03 4.690709574956e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13741368. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 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 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 -14.055967 -13.977897 -9.953407 -9.942699 -9.925673 -9.912310 -9.908250 -9.899916 -0.930987 -0.809747 -0.721223 -0.673905 -0.636958 -0.556755 -0.536457 -0.515266 -0.481028 -0.432597 -0.405026 -0.394225 -0.390143 -0.364185 -0.358158 -0.351384 -0.334153 -0.318113 -0.305968 -0.232449 -0.204679 -0.200600 -0.014097 0.023550 0.070325 0.077372 0.098426 0.104583 0.111411 0.116807 0.136903 0.151713 0.160624 0.163046 0.168820 0.179368 0.188148 0.200221 0.218639 0.239060 0.244529 0.258161 0.261334 0.283921 0.297228 0.306113 0.327994 0.337060 0.347835 0.354456 0.362496 0.380924 0.396764 0.406529 0.419455 0.450377 0.474824 0.494921 0.535669 0.602365 0.610626 0.616497 0.651454 0.678763 0.775701 0.816610 0.841643 0.845504 0.856955 0.901094 0.937053 1.002602 1.023508 1.036894 1.075559 1.085264 1.096323 1.135540 1.166841 1.186532 1.214873 1.327564 1.423723 1.468713 22.400562 22.451385 22.491591 22.582798 22.636868 22.637532 31.444673 31.517295 22.045850 22.048064 15.958754 15.955998 15.956419 15.958482 15.956075 15.957780 1.810261 1.933109 1.522748 1.680565 1.598868 1.391220 1.560339 1.460646 1.232884 0.975449 1.141794 1.289499 1.371588 1.319953 1.208628 1.256300 1.332398 1.164833 1.059720 1.666331 1.917192 1.257022 1.729494 1.699258 1.165802 1.067769 1.155087 1.022351 1.435411 1.399834 1.368920 1.301559 1.098605 1.072777 1.336736 1.179350 1.367390 1.305033 1.412598 1.147328 1.093644 1.536263 1.249741 0.944905 1.417415 1.540689 1.948027 1.574900 1.737225 1.552322 1.462141 1.618167 2.220885 2.023037 2.340177 2.809433 2.659755 2.734989 2.058616 2.662624 2.220322 2.352245 1.821551 2.223929 2.798012 2.396317 2.904255 2.661555 2.753220 2.583271 3.106452 2.914043 2.493666 2.809492 2.731722 2.637201 2.629580 2.684938 2.705608 2.588898 3.228022 2.962173 3.444215 3.552354 57.400105 57.405515 57.407986 57.397209 57.390985 57.378316 80.073732 80.070201 3.419775429466D+02 PT582.600S 2017-08-28T14:15:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C H H H H H H H H H H -0.050280 -0.064398 -0.352886 -0.357863 -0.675438 -0.219065 -0.247465 -0.345545 0.218621 0.219573 0.224089 0.221843 0.213854 0.229086 0.212965 0.263261 0.257245 0.252403 0.00000 -9.91231 -9.90825 -9.89992 -0.93099 -0.80975 -0.72122 -0.67391 -0.63696 -0.55676 -0.53646 -0.51527 -0.48103 -0.43260 -0.40503 -0.39423 -0.39014 -0.36419 -0.35816 -0.35138 -0.33415 -0.31811 -0.30597 -0.23245 -0.20468 -0.20060 -0.01410 0.02355 0.07032 0.07737 0.09843 0.10458 0.11141 0.11681 0.13690 0.15171 0.16062 0.16305 0.16882 0.17937 0.18815 0.20022 0.21864 0.23906 0.24453 0.25816 0.26133 0.28392 0.29723 0.30611 0.32799 0.33706 0.34783 0.35446 0.36250 0.38092 0.39676 0.40653 0.41945 0.45038 0.47482 0.49492 0.53567 0.60236 0.61063 0.61650 0.65145 0.67876 0.77570 0.81661 0.84164 0.84550 0.85696 0.90109 0.93705 1.00260 1.02351 1.03689 1.07556 1.08526 1.09632 1.13554 1.16684 1.18653 1.21487 1.32756 1.42372 1.46871 22.40056 22.45138 22.49159 22.58280 22.63687 22.63753 31.44467 31.51729 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 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 -14.05597 -13.97790 -9.95341 -9.94270 -9.92567 -9.91231 -9.90825 -9.89992 -0.93099 -0.80975 -0.72122 -0.67391 -0.63696 -0.55676 -0.53646 -0.51527 -0.48103 -0.43260 -0.40503 -0.39423 -0.39014 -0.36419 -0.35816 -0.35138 -0.33415 -0.31811 -0.30597 -0.23245 -0.20468 -0.20060 -0.01410 0.02355 0.07032 0.07737 0.09843 0.10458 0.11141 0.11681 0.13690 0.15171 0.16062 0.16305 0.16882 0.17937 0.18815 0.20022 0.21864 0.23906 0.24453 0.25816 0.26133 0.28392 0.29723 0.30611 0.32799 0.33706 0.34783 0.35446 0.36250 0.38092 0.39676 0.40653 0.41945 0.45038 0.47482 0.49492 0.53567 0.60236 0.61063 0.61650 0.65145 0.67876 0.77570 0.81661 0.84164 0.84550 0.85696 0.90109 0.93705 1.00260 1.02351 1.03689 1.07556 1.08526 1.09632 1.13554 1.16684 1.18653 1.21487 1.32756 1.42372 1.46871 22.40056 22.45138 22.49159 22.58280 22.63687 22.63753 31.44467 31.51729 0.59302 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.09550 0.06945 0.03256 0.01198 0.01901 0.01076 0.00342 0.04158 -0.01370 0.00208 0.00055 0.00809 0.00431 0.01295 -0.00086 -0.01239 0.01071 0.00063 0.00146 -0.00101 0.01700 -0.00001 0.00226 -0.00049 0.03137 -0.03108 0.00480 0.00676 0.04978 -0.03755 -0.00571 -0.01360 0.01298 0.00421 0.01006 0.03666 0.01036 -0.02230 -0.00099 0.00293 -0.00941 -0.00276 -0.00219 0.00344 0.01926 -0.01270 0.01901 0.01001 0.00534 -0.03104 -0.00281 -0.00530 0.00231 -0.03537 -0.00896 -0.01388 0.01365 -0.00170 -0.01349 -0.01854 0.00399 0.01109 -0.00546 0.00092 0.00855 0.01524 0.00619 -0.00251 0.03131 -0.00282 0.00692 -0.00445 0.00086 -0.00182 0.01940 0.01431 0.01840 0.00683 0.03309 -0.00485 0.06914 -0.05689 -0.08743 -0.05391 -0.00698 -0.01054 0.00180 -0.00331 0.00683 0.00261 -1.74957 0.20373 0.44317 0.00000 0.00005 0.00002 0.00002 0.00003 -0.00004 0.00002 -0.12240 0.08962 0.04211 0.01561 0.02475 0.01396 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-0.17248 -0.12447 -1.40222 -2.16356 0.48054 0.81444 -1.08284 1.18002 -0.45838 0.35387 0.13218 1.85640 -0.10197 -1.23122 -0.36516 0.17171 -0.21775 -1.54360 0.08707 0.31748 0.73252 -0.61374 -0.19437 -1.15585 -0.37012 0.91604 0.52544 1.17724 0.72263 0.64077 -1.79765 1.84548 -1.76225 -0.76717 -0.40003 -2.55733 -0.07984 -0.05699 -0.10170 0.03019 0.01436 -0.00837 0.04683 -0.09205 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15926 0.83105 0.84019 0.66306 0.98819 0.98935 1.09855 0.08735 0.06186 0.38268 1.15987 0.83030 0.89380 0.76454 1.04959 0.97370 0.86896 0.20057 0.08119 0.28020 1.17432 0.81429 0.73625 0.63486 0.75965 0.96541 0.91095 0.02209 0.20029 0.12489 1.17430 0.81431 0.72792 0.59688 0.85442 0.93064 0.87112 0.04368 0.21371 0.12099 1.17425 0.81440 0.72415 0.68583 0.86673 0.91977 0.91861 0.12953 0.21818 0.21963 1.17435 0.81436 0.76013 0.42510 0.88468 0.87206 0.85139 0.04115 0.11772 0.24810 1.17438 0.81439 0.77676 0.40413 0.83289 0.89859 0.85251 0.12088 0.10263 0.22923 1.17439 0.81430 0.76295 0.48719 0.92686 0.84100 0.83199 0.15481 0.08125 0.24654 0.51323 0.27478 0.51283 0.26706 0.51238 0.26763 0.51365 0.27008 0.51023 0.27732 0.50998 0.26211 0.51007 0.27903 0.51177 0.22957 0.51287 0.23230 0.51411 0.23598 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C H H H H H H H H H H -0.101538 -0.102724 -0.342992 -0.347986 -0.671079 -0.189036 -0.206402 -0.321272 0.211992 0.220106 0.219990 0.216277 0.212455 0.227912 0.210895 0.258665 0.254829 0.249908 0.00000 1.81246583e+00 -5.06674177e-01 2.82015981e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6068 -1.2878 0.7168 4.8369 -55.3486 -45.6312 -50.2585 5.1358 0.5305 1.6074 -4.9358 4.7816 0.1542 5.1358 0.5305 1.6074 7.2190 0.3380 -0.6693 -3.2958 -17.8212 -3.3814 -1.7325 0.9521 1.9037 -3.4322 -1400.9357 -196.3913 -124.2101 60.4445 1.7450 6.4947 -5.0376 -0.6296 -13.6075 -268.9130 -244.1889 -57.4770 5.9388 3.7737 0.0008 0 -343.6606158 7.062E-9 7.066E-5 -3.6696463,3.554971,0.1146753,3.8183672,0.3944483,1.1950764 C01 [X(C6H10N2)] 1.8124658 -0.5066742 0.282016 @ 0.000153803 0.000149843 0.000056834 0.000102465 0.000178647 -0.000020066 -0.000152139 -0.000011034 0.000016210 0.000074602 0.000004399 -0.000039886 -0.000033113 -0.000012352 0.000001314 -0.000218453 -0.000041973 -0.000054882 -0.000073341 -0.000064140 0.000005338 0.000104288 -0.000258838 0.000028340 0.000016950 0.000000455 -0.000005367 0.000010607 0.000001927 -0.000007918 -0.000004364 -0.000007053 0.000001690 -0.000007402 -0.000000932 0.000008409 0.000001268 -0.000004209 0.000006029 0.000004478 0.000006345 0.000004517 0.000000587 -0.000001504 -0.000006262 0.000034736 0.000021026 -0.000017541 0.000008990 0.000008427 0.000009573 -0.000023961 0.000030964 0.000013668 100.0776 AuxInfo=1/0/N:5,4,8,3,6,7,2,1/CRV:3.3,5.3,6.3,7.2/rA:18NN2CCCC3C3C3HHHHHHHHHH/rB:;s1;s3;s4;s1;s1s2;s2s6;s3;s3;s4;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000118785 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.0776 0 1 AuxInfo=1/0/N:5,4,8,3,6,7,2,1/CRV:3.3,5.3,6.3,7.2/rA:18NN2CCCC3C3C3HHHHHHHHHH/rB:;s1;s3;s4;s1;s1s2;s2s6;s3;s3;s4;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2158.inp" -scrdir="/scratch/" chk=000118785-Freq.chk nprocshared=12 mem=21GB #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 000118785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 2 0 0 0 0 0 0 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 (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| 0.000285 0.000070 0.012763 0.004848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.160156e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 356.3172505009 100 232 100 30 30 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:5,4,8,3,6,7,2,1/CRV:3.3,5.3,6.3,7.2/rA:18NN2CCCC3C3C3HHHHHHHHHH/rB:;s1;s3;s4;s1;s1s2;s2s6;s3;s3;s4;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.273223 0.000000 1.474390 3.693259 0.000000 2.521201 4.544677 1.546538 0.000000 3.878890 5.992724 2.555832 1.543170 0.000000 1.401996 2.302474 2.569038 3.314464 4.721487 0.000000 1.394624 1.348929 2.564256 3.516522 4.856792 2.243826 0.000000 2.234536 1.404745 3.671709 4.429610 5.911571 1.398080 2.185596 0.000000 2.095338 3.977069 1.105898 2.185279 2.795597 3.413094 2.674114 4.296760 0.000000 2.111085 4.327608 1.106503 2.186183 2.789870 2.806703 3.340756 4.062256 1.780159 0.000000 2.755181 4.360704 2.174809 1.106485 2.188225 3.634201 3.356631 4.478694 2.527671 3.092849 0.000000 2.765341 4.677524 2.177650 1.106845 2.185381 3.069290 3.904669 4.249731 3.094090 2.535996 1.774794 0.000000 4.202378 6.219807 2.830888 2.201761 1.106203 5.273279 4.964274 6.365153 2.618075 3.163941 2.551239 3.112684 0.000000 4.704963 6.707499 3.518868 2.194640 1.104265 5.429222 5.642319 6.585031 3.811999 3.802261 2.536704 2.523887 1.784438 0.000000 4.198153 6.438244 2.819568 2.201650 1.106433 4.889490 5.342324 6.196699 3.156157 2.598919 3.114824 2.557015 1.787360 1.784852 0.000000 2.184273 3.370091 2.871410 3.402826 4.659015 1.087205 3.280671 2.273381 3.877337 2.777239 3.953224 2.881825 5.377656 5.303082 4.633768 0.000000 2.182284 2.170100 2.873982 3.777897 4.926645 3.284310 1.087995 3.244980 2.556372 3.747333 3.461422 4.411079 4.795739 5.719714 5.514438 4.274800 0.000000 3.298663 2.176575 4.703000 5.380566 6.868336 2.241638 3.218655 1.087575 5.372526 5.003100 5.428716 5.058603 7.388449 7.486329 7.111579 2.800031 4.238965 0.000000 C6H10N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:5,4,8,3,6,7,2,1/CRV:3.3,5.3,6.3,7.2/rA:18NN2CCCC3C3C3HHHHHHHHHH/rB:;s1;s3;s4;s1;s1s2;s2s6;s3;s3;s4;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 6.3492010 1.0482392 0.9695511 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= 2346 NPrTT= 11826 LenC2= 2272 LenP2D= 8398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.48D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -343.513721975635 -343.532704309333 -0.018982333698 -343.624450850947 -0.091746541614 -343.639725002107 -0.015274151160 -343.659903611736 -0.020178609629 -343.660543300026 -0.000639688289 -343.660593814407 -0.000050514381 -343.660601337893 -0.000007523487 -343.660624751809 -0.000023413916 -343.660624711027 0.000000040782 -343.660624852032 -0.000000141005 -343.660624856733 -0.000000004702 -343.660624864607 -0.000000007874 -343.660624864788 -0.000000000181 -343.660624864783 0.000000000005 -343.660624864793 -0.000000000010 -343.660624865 16 3.419774528068e+02 -1.511026103499e+03 4.690707753263e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13742136. IVT= 50554 IEndB= 50554 NGot= 2818572288 MDV= 2805767960 LenX= 2805767960 LenY= 2805757519 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818572004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13737589. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.68D-15 1.75D-09 XBig12= 1.15D+02 6.29D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.68D-15 1.75D-09 XBig12= 5.18D+01 1.50D+00. 54 vectors produced by pass 2 Test12= 3.68D-15 1.75D-09 XBig12= 3.14D-01 6.45D-02. 54 vectors produced by pass 3 Test12= 3.68D-15 1.75D-09 XBig12= 1.66D-04 2.00D-03. 28 vectors produced by pass 4 Test12= 3.68D-15 1.75D-09 XBig12= 8.43D-09 1.61D-05. 3 vectors produced by pass 5 Test12= 3.68D-15 1.75D-09 XBig12= 2.79D-13 6.95D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 247 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.038 1.434 74.108 -6.664 1.235 50.360 149.587 -1.580 140.497 -19.624 5.468 79.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT276.200S 2017-08-28T14:16:08.000+02:00 -14.05597 -13.97790 -9.95340 -9.94271 -9.92569 -9.91231 -9.90826 -9.89992 -0.93099 -0.80975 -0.72122 -0.67391 -0.63696 -0.55676 -0.53646 -0.51527 -0.48103 -0.43260 -0.40503 -0.39423 -0.39015 -0.36419 -0.35816 -0.35139 -0.33415 -0.31811 -0.30597 -0.23245 -0.20468 -0.20060 -0.01410 0.02354 0.07032 0.07737 0.09843 0.10458 0.11140 0.11680 0.13690 0.15171 0.16062 0.16305 0.16882 0.17937 0.18815 0.20022 0.21864 0.23906 0.24453 0.25815 0.26134 0.28391 0.29720 0.30612 0.32797 0.33704 0.34780 0.35443 0.36246 0.38091 0.39677 0.40648 0.41946 0.45038 0.47482 0.49491 0.53566 0.60237 0.61061 0.61647 0.65144 0.67873 0.77571 0.81661 0.84164 0.84550 0.85696 0.90110 0.93706 1.00260 1.02351 1.03690 1.07555 1.08526 1.09632 1.13554 1.16684 1.18653 1.21487 1.32757 1.42371 1.46872 22.40055 22.45138 22.49159 22.58280 22.63686 22.63753 31.44467 31.51729 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C H H H H H H H H H H -0.101530 -0.102710 -0.342947 -0.347947 -0.671105 -0.189046 -0.206506 -0.321287 0.211990 0.220097 0.219989 0.216261 0.212462 0.227912 0.210899 0.258648 0.254888 0.249932 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N C C C C C C -0.101530 -0.102710 0.089140 0.088303 -0.019831 0.069602 0.048382 -0.071355 0.00000 -1.81278905e+00 4.27880214e-01 3.89577972e-01 9.40379772e+01 1.43356317e+00 7.41082939e+01 -6.66404360e+00 1.23509628e+00 5.03602865e+01 -8.1258 -0.0007 -0.0006 -0.0004 8.5884 13.7595 42.6951 76.2533 106.7756 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 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 42.4092 76.0993 106.7674 223.8237 288.5570 332.1820 363.8400 622.9690 653.5187 719.8505 724.3214 748.8781 774.1339 840.3910 870.1207 881.5636 891.9135 1009.8332 1048.1381 1054.5643 1093.6492 1111.0860 1113.8380 1215.4680 1220.4376 1262.4436 1280.5532 1302.4088 1333.7914 1356.0239 1365.7984 1395.2083 1439.4994 1466.4380 1475.7963 1480.2882 1483.2794 1492.7186 2978.5843 2991.7703 3001.6324 3036.4955 3061.0195 3079.7664 3083.9948 3220.4214 3227.4391 3248.9708 2.2620 2.3073 4.0106 1.1002 2.8339 2.5590 4.2666 3.1115 3.4402 2.8138 1.4243 1.0935 1.4271 1.4126 1.2988 4.5329 1.8446 3.8819 2.2532 1.9041 1.8299 1.6947 2.0232 1.4782 1.7940 1.8694 1.2471 1.3046 5.1916 1.5715 2.1670 1.2109 2.3190 1.9767 1.1050 1.0574 1.3855 1.2076 1.0362 1.0603 1.0599 1.1004 1.1031 1.1032 1.0989 1.0909 1.0970 1.1098 0.0024 0.0079 0.0269 0.0325 0.1390 0.1664 0.3328 0.7115 0.8657 0.8591 0.4403 0.3613 0.5039 0.5878 0.5794 2.0756 0.8646 2.3323 1.4585 1.2476 1.2895 1.2326 1.4789 1.2867 1.5743 1.7554 1.2049 1.3038 5.4416 1.7026 2.3817 1.3888 2.8312 2.5045 1.4180 1.3652 1.7960 1.5854 5.4165 5.5917 5.6264 5.9780 6.0900 6.1652 6.1579 6.6661 6.7323 6.9020 1.4572 1.1147 0.6763 0.0080 0.4687 0.3481 1.2726 8.0693 15.6735 20.6573 17.1429 6.2922 73.7457 2.3970 2.5907 9.0467 11.9539 15.9211 8.8166 17.0098 0.6466 10.5460 8.3894 7.6205 20.9969 30.3518 2.6429 0.1389 1.1603 3.9347 6.4641 15.6075 37.8040 2.8927 0.5223 14.2119 11.5037 23.7029 31.3820 0.4857 64.9295 0.3205 0.1347 77.6074 37.7607 2.6674 2.8605 3.9138 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.05 -0.05 0.06 0.01 0.11 0.00 -0.11 -0.05 -0.02 0.15 0.04 -0.01 0.03 0.03 -0.07 -0.02 -0.14 0.08 -0.03 0.10 -0.03 0.02 -0.04 0.00 -0.18 -0.29 0.01 -0.30 0.09 -0.01 0.37 -0.12 -0.05 0.24 0.29 0.01 -0.05 -0.24 -0.03 0.24 0.11 -0.01 -0.20 0.20 -0.14 -0.03 -0.26 0.14 -0.05 0.19 -0.06 0.06 -0.07 0.00 0.06 0.04 -0.05 -0.06 -0.04 0.00 0.11 0.05 0.01 0.14 0.05 0.01 -0.21 -0.08 0.07 0.02 0.01 -0.07 0.01 0.01 0.03 -0.06 -0.04 -0.03 0.12 0.04 0.02 0.11 0.06 0.19 0.32 -0.04 -0.16 0.23 0.23 0.18 -0.32 -0.35 0.02 -0.11 -0.05 -0.16 -0.47 0.07 0.13 0.04 0.02 -0.13 0.03 0.02 0.06 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