Gaussian 09 GINC-KIMIK2080 CBGUSER 000036822 EM64L-G09RevD.01 4-May-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 124.099 0 1 AuxInfo=1/0/N:3,4,5,6,9,10,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,9.2,10.2/rA:20N2N2CCCCC3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s1;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10629.inp" -scrdir="/scratch/" chk=000036822.chk nprocshared=4 mem=3GB #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 000036822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 12 12 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 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 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 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 9 9 10 7 9 8 10 4 5 11 12 6 13 14 7 15 16 8 17 18 8 10 19 20 1.3531 1.3461 1.353 1.3463 1.525 1.5275 1.0958 1.0974 1.5276 1.0957 1.0974 1.5031 1.0971 1.096 1.5029 1.0971 1.0961 1.3907 1.3741 1.0829 1.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 1 1 5 2 2 6 1 1 10 2 2 9 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 9 9 9 10 10 10 9 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 8 8 6 7 7 10 19 19 9 20 20 116.8255 116.8312 110.4266 110.222 109.4992 109.6698 109.8909 107.0715 110.4065 110.2218 109.5096 109.6708 109.8938 107.0784 113.1481 109.2922 109.3446 107.8152 109.701 107.3677 113.1378 109.3007 109.3452 107.8226 109.7004 107.3625 116.8134 121.2866 121.8289 116.8262 121.2847 121.8191 121.8872 116.1347 121.9781 121.8753 116.1392 121.9854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 D53 D54 D55 9 9 7 7 10 10 8 8 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 15 15 16 16 4 4 17 17 18 18 1 1 5 5 1 1 19 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 9 9 8 8 10 10 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 5 8 10 19 6 7 9 20 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 1 8 1 8 1 8 2 7 2 7 2 7 2 6 2 6 2 20 2 20 177.8843 0.8969 -0.3377 179.7544 177.913 0.9022 -0.3431 179.7456 -61.7096 176.9725 59.4209 176.9604 55.6425 -61.9091 59.4234 -61.8946 -179.4461 46.9173 -73.2274 169.5096 168.5744 48.4297 -68.8333 -73.9825 165.8728 48.6099 47.0136 -73.1397 169.5984 168.658 48.5048 -68.7571 -73.8881 165.9586 48.6968 163.9171 -19.1131 -75.0987 101.8711 41.5232 -141.507 163.789 -19.2175 -75.2176 101.7759 41.4019 -141.6045 -1.2266 -178.0871 -178.0619 5.0776 0.0673 179.9735 179.9699 -0.124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 3147 LenP2D= 11639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.09D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00385 0.00604 0.00730 0.01336 0.01701 0.02322 0.02354 0.02418 0.02479 0.02887 0.03121 0.04121 0.04486 0.04949 0.05292 0.05734 0.06021 0.07287 0.08023 0.08099 0.09416 0.09484 0.09592 0.11598 0.12195 0.16000 0.16314 0.18485 0.19425 0.22365 0.24246 0.24998 0.27362 0.28847 0.29193 0.29402 0.31400 0.32924 0.33850 0.33969 0.34006 0.34096 0.34122 0.34157 0.34187 0.34676 0.35651 0.35763 0.42174 0.50976 0.51242 0.52910 0.55226 0.60123 RFO step: Lambda=-6.05791622D-08. 1 2 0.00065699 0.00000035 0.00000039 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 D49 D50 D51 D52 D53 D54 D55 2.59162 2.57758 2.59163 2.57758 2.92280 2.91973 2.08985 2.09475 2.91973 2.08985 2.09475 2.86938 2.09645 2.08850 2.86937 2.09645 2.08849 2.70186 2.67233 2.06990 2.06990 2.04591 2.04591 1.93014 1.93046 1.90674 1.91353 1.91697 1.86489 1.93011 1.93045 1.90676 1.91354 1.91698 1.86490 1.96885 1.91572 1.94971 1.88469 1.89220 1.84762 1.96881 1.91569 1.94974 1.88471 1.89220 1.84764 2.04195 2.11363 2.12752 2.04196 2.11363 2.12751 2.12364 2.03881 2.12074 2.12364 2.03881 2.12074 3.13098 0.00317 0.00244 3.14096 3.13100 0.00316 0.00246 3.14096 -1.09683 3.06311 1.01507 3.06310 0.93986 -1.10818 1.01507 -1.10817 3.12697 0.81366 -1.28883 2.95048 2.94686 0.84437 -1.19950 -1.29215 2.88854 0.84467 0.81390 -1.28857 2.95072 2.94708 0.84461 -1.19929 -1.29192 2.88879 0.84489 2.86622 -0.28927 -1.29680 1.83089 0.69748 -2.45802 2.86593 -0.28953 -1.29713 1.83059 0.69717 -2.45828 -0.00619 -3.13336 -3.13332 0.02270 -0.00550 3.13933 3.13932 0.00096 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00005 0.00001 0.00000 0.00005 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00009 0.00000 -0.00009 0.00017 0.00009 -0.00002 0.00003 0.00009 -0.00002 0.00002 -0.00001 -0.00010 -0.00001 -0.00001 -0.00010 -0.00001 -0.00009 0.00005 0.00003 0.00003 0.00000 0.00000 0.00008 0.00004 0.00001 -0.00013 0.00010 -0.00011 0.00009 0.00004 0.00000 -0.00013 0.00010 -0.00011 -0.00001 0.00011 -0.00031 -0.00014 0.00020 0.00017 0.00000 0.00012 -0.00032 -0.00015 0.00020 0.00016 -0.00009 0.00000 0.00009 -0.00010 0.00000 0.00010 -0.00001 -0.00015 0.00016 -0.00001 -0.00015 0.00016 0.00035 0.00024 0.00038 0.00059 0.00034 0.00024 0.00037 0.00059 0.00023 0.00031 0.00042 0.00031 0.00039 0.00050 0.00042 0.00049 0.00060 -0.00033 -0.00022 -0.00031 -0.00032 -0.00021 -0.00029 -0.00046 -0.00035 -0.00044 -0.00040 -0.00030 -0.00038 -0.00038 -0.00028 -0.00036 -0.00053 -0.00043 -0.00051 0.00048 0.00059 0.00051 0.00062 0.00073 0.00084 0.00056 0.00066 0.00061 0.00071 0.00082 0.00092 -0.00056 -0.00067 -0.00068 -0.00078 -0.00071 -0.00094 -0.00093 -0.00116 0.00006 0.00004 0.00006 0.00004 -0.00024 0.00009 0.00007 -0.00002 0.00010 0.00007 -0.00002 -0.00004 0.00003 -0.00002 -0.00004 0.00003 -0.00002 0.00000 0.00006 -0.00001 -0.00001 0.00005 0.00005 0.00004 -0.00009 0.00007 -0.00007 -0.00011 0.00015 0.00005 -0.00009 0.00007 -0.00007 -0.00011 0.00015 0.00003 -0.00009 -0.00009 0.00007 0.00000 0.00010 0.00003 -0.00009 -0.00009 0.00006 0.00000 0.00009 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00038 0.00006 -0.00017 0.00013 0.00038 0.00006 -0.00018 0.00013 0.00008 0.00020 0.00002 0.00020 0.00031 0.00014 0.00002 0.00013 -0.00004 -0.00017 -0.00021 -0.00022 -0.00030 -0.00034 -0.00035 -0.00022 -0.00026 -0.00026 -0.00023 -0.00027 -0.00027 -0.00035 -0.00039 -0.00039 -0.00027 -0.00031 -0.00031 0.00017 0.00050 0.00012 0.00044 0.00026 0.00059 0.00023 0.00055 0.00019 0.00051 0.00033 0.00065 0.00000 -0.00033 -0.00034 -0.00068 0.00024 -0.00008 -0.00007 -0.00039 0.00006 -0.00005 0.00005 -0.00004 -0.00008 0.00019 0.00004 0.00001 0.00019 0.00004 0.00001 -0.00006 -0.00007 -0.00003 -0.00005 -0.00007 -0.00002 -0.00009 0.00011 0.00001 0.00001 0.00005 0.00005 0.00013 -0.00005 0.00008 -0.00019 -0.00001 0.00004 0.00014 -0.00005 0.00007 -0.00020 -0.00001 0.00004 0.00002 0.00002 -0.00040 -0.00007 0.00020 0.00026 0.00004 0.00004 -0.00041 -0.00008 0.00020 0.00025 -0.00008 -0.00002 0.00010 -0.00009 -0.00002 0.00011 -0.00004 -0.00014 0.00018 -0.00004 -0.00014 0.00018 0.00073 0.00029 0.00020 0.00072 0.00072 0.00030 0.00019 0.00072 0.00031 0.00050 0.00044 0.00051 0.00070 0.00063 0.00044 0.00063 0.00056 -0.00051 -0.00044 -0.00053 -0.00062 -0.00055 -0.00064 -0.00068 -0.00061 -0.00070 -0.00063 -0.00057 -0.00065 -0.00073 -0.00067 -0.00075 -0.00080 -0.00074 -0.00082 0.00064 0.00108 0.00063 0.00107 0.00100 0.00143 0.00079 0.00121 0.00080 0.00122 0.00115 0.00157 -0.00056 -0.00100 -0.00102 -0.00146 -0.00047 -0.00102 -0.00100 -0.00155 2.59168 2.57754 2.59168 2.57754 2.92272 2.91992 2.08989 2.09476 2.91992 2.08989 2.09476 2.86932 2.09638 2.08847 2.86932 2.09638 2.08847 2.70178 2.67244 2.06992 2.06992 2.04596 2.04596 1.93026 1.93041 1.90682 1.91333 1.91697 1.86494 1.93025 1.93040 1.90683 1.91334 1.91697 1.86494 1.96887 1.91574 1.94931 1.88461 1.89240 1.84788 1.96885 1.91573 1.94933 1.88462 1.89240 1.84789 2.04187 2.11361 2.12762 2.04188 2.11361 2.12762 2.12360 2.03867 2.12092 2.12360 2.03867 2.12092 3.13171 0.00347 0.00265 -3.14151 3.13172 0.00346 0.00265 -3.14151 -1.09652 3.06362 1.01551 3.06361 0.94056 -1.10755 1.01551 -1.10754 3.12754 0.81316 -1.28926 2.94995 2.94625 0.84383 -1.20014 -1.29283 2.88793 0.84396 0.81327 -1.28914 2.95006 2.94635 0.84394 -1.20004 -1.29272 2.88805 0.84407 2.86686 -0.28819 -1.29617 1.83196 0.69847 -2.45658 2.86672 -0.28831 -1.29633 1.83182 0.69832 -2.45671 -0.00676 -3.13436 -3.13434 0.02124 -0.00596 3.13832 3.13831 -0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000014 0.003557 0.000657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.392979e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 9 9 10 7 9 8 10 4 5 11 12 6 13 14 7 15 16 8 17 18 8 10 19 20 1.3714 1.364 1.3714 1.364 1.5467 1.5451 1.1059 1.1085 1.5451 1.1059 1.1085 1.5184 1.1094 1.1052 1.5184 1.1094 1.1052 1.4298 1.4141 1.0953 1.0953 -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|-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 7 8 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 1 1 5 2 2 6 1 1 10 2 2 9 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 9 9 9 10 10 10 9 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 5 8 8 6 7 7 10 19 19 9 20 20 117.222 117.222 110.5888 110.607 109.2479 109.6371 109.8345 106.8506 110.587 110.6065 109.2492 109.6377 109.8348 106.8508 112.807 109.7627 111.71 107.9846 108.415 105.861 112.8048 109.761 111.7118 107.9858 108.415 105.8621 116.9951 121.102 121.898 116.996 121.102 121.8972 121.6753 116.815 121.5094 121.6754 116.8152 121.5092 -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 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 D49 D50 D51 D52 D53 D54 9 9 7 7 10 10 8 8 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 15 15 16 16 4 4 17 17 18 18 1 1 5 5 1 1 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 7 7 9 9 8 8 10 10 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 5 8 10 19 6 7 9 20 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 1 8 1 8 1 8 2 7 2 7 2 7 2 6 2 6 2 20 2 179.3922 0.1818 0.1399 -180.0363 179.3932 0.1809 0.1409 -180.0362 -62.8437 175.5035 58.1594 175.5028 53.8501 -63.4941 58.1594 -63.4934 179.1625 46.6194 -73.8444 169.05 168.8429 48.3791 -68.7265 -74.0348 165.5014 48.3958 46.6332 -73.8294 169.0637 168.8554 48.3927 -68.7142 -74.0216 165.5157 48.4088 164.2222 -16.5742 -74.3011 104.9025 39.9624 -140.834 164.2058 -16.5886 -74.3203 104.8853 39.9451 -140.8493 -0.3548 -179.5281 -179.5261 1.3006 -0.3149 179.8705 179.8696 -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|-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 0 124.099 AuxInfo=1/0/N:3,4,5,6,9,10,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,9.2,10.2/rA:20N2N2CCCCC3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s1;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.796124 0.000000 3.749125 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S 1.15975 0.83026 0.88943 0.75929 0.94307 1.18169 0.80633 -0.14320 0.29124 0.26829 1.15975 0.83026 0.88943 0.75930 0.94306 1.18172 0.80630 -0.14311 0.29131 0.26831 1.17424 0.81427 0.72288 0.61394 0.89354 0.87774 0.91058 0.15162 0.06701 0.18579 1.17424 0.81427 0.72288 0.61399 0.89358 0.87773 0.91055 0.15163 0.06705 0.18565 1.17420 0.81416 0.72690 0.61186 0.86542 0.90957 0.93008 0.06005 0.16913 0.21215 1.17420 0.81416 0.72688 0.61197 0.86548 0.90958 0.92997 0.06011 0.16920 0.21204 1.17437 0.81392 0.76758 0.36507 0.90248 0.92193 0.76017 -0.06890 0.12095 0.22436 1.17436 0.81392 0.76760 0.36480 0.90256 0.92195 0.76023 -0.06902 0.12092 0.22431 1.17435 0.81418 0.77356 0.44272 0.92487 0.93469 0.76576 0.11536 0.14812 0.21637 1.17435 0.81418 0.77356 0.44278 0.92481 0.93466 0.76574 0.11541 0.14806 0.21641 0.51909 0.26154 0.51790 0.27052 0.51911 0.26152 0.51790 0.27050 0.51459 0.24641 0.51399 0.24060 0.51457 0.24648 0.51395 0.24068 0.52065 0.23154 0.52065 0.23152 -1.2328 -0.0003 -0.0003 1.2328 -51.0510 -65.6428 -58.9424 0.0005 -0.0027 -0.1173 7.4944 -7.0974 -0.3970 0.0005 -0.0027 -0.1173 38.8214 0.0000 0.0072 -7.3798 0.0037 -0.0082 1.3239 -0.0032 -0.0001 -1.0655 -1106.2758 -560.1378 -95.2341 -0.0071 -0.0220 -0.0050 -5.8511 -0.0051 1.9042 -281.5743 -225.1758 -101.4880 3.2084 -0.0052 0.0003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:3,4,5,6,9,10,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,9.2,10.2/rA:20N2N2CCCCC3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s1;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.846633 0.000000 3.791862 4.267816 0.000000 4.267764 3.791804 1.546678 0.000000 2.465124 3.836011 1.545056 2.541679 0.000000 3.836001 2.465134 2.541648 1.545052 3.034567 0.000000 1.371428 2.439430 2.551772 2.905309 1.518409 2.577605 0.000000 2.439429 1.371429 2.905342 2.551734 2.577617 1.518407 1.429764 0.000000 1.363999 2.426111 4.873469 5.064906 3.713587 4.252291 2.335103 2.733965 0.000000 2.426111 1.363997 5.064971 4.873400 4.252294 3.713591 2.733966 2.335103 1.414138 0.000000 4.626885 5.337098 1.105899 2.195277 2.181434 3.506441 3.490152 3.966943 5.808428 6.103462 0.000000 4.083152 4.404152 1.108495 2.179761 2.185911 2.760265 2.922741 3.149846 5.074542 5.205293 1.778338 0.000000 5.337082 4.626874 2.195271 1.105899 3.506462 2.181438 3.966935 3.490147 6.103443 5.808410 2.507002 2.548697 0.000000 4.403950 4.082918 2.179777 1.108496 2.760322 2.185911 3.149719 2.922590 5.205028 5.074263 2.548727 3.093197 1.778340 0.000000 2.841915 4.367106 2.185657 2.901179 1.109393 3.604966 2.139286 3.176707 4.086016 4.707882 2.445974 3.091646 3.862099 2.681434 0.000000 2.613215 4.520762 2.207244 3.508390 1.105185 3.962277 2.141782 3.380387 3.937479 4.718039 2.602151 2.479647 4.368104 3.818184 1.767025 0.000000 4.367042 2.842091 2.900991 2.185633 3.604757 1.109395 3.176595 2.139301 4.707918 4.086150 3.861945 2.681170 2.446032 3.091653 4.378248 4.345447 0.000000 4.520796 2.613134 3.508398 2.207261 3.962392 1.105182 3.380439 2.141778 4.718032 3.937423 4.368125 3.818104 2.602099 2.479749 4.345850 4.956940 1.767036 0.000000 2.099580 3.419499 5.836373 6.124316 4.564163 5.347634 3.317341 3.829307 1.095345 2.195147 6.717293 6.022866 7.175084 6.221444 4.849158 4.616437 5.780069 5.791266 0.000000 3.419498 2.099581 6.124387 5.836301 5.347637 4.564173 3.829307 3.317342 2.195145 1.095345 7.175107 6.221728 6.717276 6.022564 5.780029 5.791274 4.849351 4.616356 2.559074 0.000000 2.7476039 1.1577273 0.8433472 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 3143 LenP2D= 11597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.22D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -419.621073889113 -419.674840131273 -0.053766242160 -419.770406635806 -0.095566504533 -419.770310929785 0.000095706020 -419.772154025993 -0.001843096208 -419.772331362656 -0.000177336663 -419.772338829809 -0.000007467153 -419.772340427894 -0.000001598086 -419.772256577684 0.000083850210 -419.772256808268 -0.000000230583 -419.772256800166 0.000000008101 -419.772256820020 -0.000000019853 -419.772256821529 -0.000000001509 -419.772256821610 -0.000000000081 -419.772256821616 -0.000000000006 -419.772256821612 0.000000000004 -419.772256822 16 4.183424128512e+02 -1.999951352899e+03 6.498051504589e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27410695. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.85017717e-01 -1.34633042e-04 -1.17672896e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000570666 -0.016630935 0.000338705 -0.000300278 0.016653559 -0.000340597 -0.002987137 -0.000902610 -0.000733908 -0.002887759 0.000896649 0.000789938 -0.004032891 -0.002607133 0.004387116 -0.004109731 0.002730891 -0.004432887 -0.009268051 -0.022137966 -0.003841323 -0.009290843 0.021999515 0.003827267 0.010648645 -0.025377686 -0.001093869 0.010459798 0.025438740 0.001098705 -0.005432515 -0.004069113 -0.000571745 -0.000449587 0.000765737 0.006983978 -0.005467247 0.004085221 0.000573134 -0.000433829 -0.000759414 -0.007002272 -0.000165556 -0.004315864 -0.006386082 0.004008166 -0.006047615 0.000447478 -0.000194482 0.004286132 0.006361911 0.004005030 0.005986205 -0.000401620 0.008236963 -0.003538924 -0.000059540 0.008231968 0.003544612 0.000055610 0.025438740 0.008092737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -419.778523915888 -419.778535518921 -0.000011603033 -419.778535603676 -0.000000084754 -419.778535629908 -0.000000026232 -419.778535657452 -0.000000027544 -419.778535657624 -0.000000000172 -419.778535657652 -0.000000000029 -419.778535657658 -0.000000000005 -419.778535658 8 4.176931861370e+02 -1.984941930837e+03 6.427257466815e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27409452. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 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 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 -14.011438 -14.011431 -9.952062 -9.951817 -9.943373 -9.943079 -9.903330 -9.903325 -9.900758 -9.900675 -0.900892 -0.831235 -0.759494 -0.692808 -0.680126 -0.606204 -0.582671 -0.561244 -0.512492 -0.473259 -0.444912 -0.433618 -0.399270 -0.397130 -0.389585 -0.375657 -0.356099 -0.351584 -0.328388 -0.302679 -0.292968 -0.290358 -0.277089 -0.240868 -0.234662 -0.192732 -0.082840 -0.054277 0.063420 0.089938 0.099622 0.113949 0.117980 0.133121 0.136607 0.137238 0.146940 0.155790 0.166106 0.183738 0.187170 0.188979 0.206565 0.215009 0.217309 0.231015 0.261779 0.266037 0.283900 0.296528 0.301730 0.302556 0.320918 0.326423 0.334698 0.342326 0.355815 0.366772 0.369911 0.387362 0.402349 0.411958 0.417632 0.437537 0.437663 0.469580 0.474230 0.493862 0.497590 0.518520 0.548072 0.589329 0.603088 0.609641 0.640359 0.677524 0.701314 0.703914 0.740787 0.817022 0.846401 0.871868 0.909448 0.943241 0.943753 0.991684 1.006223 1.070973 1.085930 1.104809 1.115950 1.135018 1.141738 1.170413 1.264827 1.299940 1.376647 1.403280 1.458489 1.547059 22.358956 22.409278 22.556053 22.602065 22.614951 22.646727 22.669221 22.695085 31.516811 31.553719 22.045413 22.046303 15.956024 15.954096 15.955734 15.954854 15.956167 15.956683 15.959058 15.957781 1.780650 2.094378 1.419606 1.623200 1.491917 1.638548 1.623667 1.507238 1.386244 1.502574 1.178671 1.047179 1.179920 1.253741 0.977018 1.161110 1.351688 1.327542 1.139403 1.251586 1.299712 1.411739 1.404379 1.930919 1.244397 1.877455 1.812246 1.511608 1.903656 1.215076 1.054936 1.325608 1.080846 1.204496 1.291438 1.344733 1.189722 0.931713 1.413364 1.571870 1.369799 1.222268 1.424742 1.512316 1.332812 1.392980 1.295251 1.335961 1.499295 1.593354 1.255795 1.298509 2.119277 2.211893 1.438939 1.351321 1.556978 2.304884 1.583565 1.276293 1.548345 1.988490 2.474727 2.717044 2.636843 1.861525 2.355903 1.875767 1.804619 2.534495 3.104727 2.858465 2.110643 1.545631 1.988964 2.139061 2.192887 2.048238 2.034294 2.706053 2.732178 3.046624 2.538574 3.043906 2.777078 2.928746 3.006641 2.645651 2.736318 2.579944 2.664896 2.735082 2.627085 2.705154 2.730825 2.908767 3.357818 2.685358 3.493687 3.925381 57.411037 57.416251 57.413734 57.402780 57.402094 57.387486 57.388871 57.372949 80.068668 80.066952 4.176931861370D+02 PT523.700S Thu May 4 20:22:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S 1.15981 0.83024 0.89051 0.77575 0.93174 1.17105 0.80539 -0.12710 0.29523 0.27558 1.15981 0.83024 0.89051 0.77575 0.93174 1.17105 0.80539 -0.12709 0.29523 0.27558 1.17429 0.81430 0.72175 0.63117 0.88635 0.86762 0.90409 0.15191 0.06868 0.18056 1.17429 0.81430 0.72175 0.63118 0.88636 0.86762 0.90408 0.15191 0.06868 0.18054 1.17425 0.81418 0.72516 0.63532 0.85670 0.90178 0.92396 0.06329 0.16868 0.20715 1.17425 0.81418 0.72516 0.63533 0.85671 0.90179 0.92394 0.06330 0.16869 0.20713 1.17444 0.81397 0.76653 0.40117 0.89089 0.90515 0.75069 -0.06793 0.10448 0.22839 1.17444 0.81397 0.76653 0.40116 0.89089 0.90514 0.75069 -0.06793 0.10448 0.22839 1.17442 0.81423 0.77299 0.46829 0.91344 0.91694 0.75695 0.10812 0.14117 0.22499 1.17442 0.81423 0.77299 0.46829 0.91344 0.91694 0.75695 0.10813 0.14117 0.22499 0.51463 0.27126 0.51307 0.27962 0.51463 0.27126 0.51307 0.27962 0.50928 0.25795 0.50973 0.24590 0.50928 0.25796 0.50973 0.24589 0.51467 0.24518 0.51467 0.24518 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N C C C C C C C C H H H H H H H H H H -0.008213 -0.008221 -0.400708 -0.400701 -0.470462 -0.470468 0.032212 0.032223 -0.291538 -0.291541 0.214111 0.207307 0.214107 0.207308 0.232778 0.244371 0.232767 0.244374 0.240148 0.240147 0.00000 -5.01219253e-01 -2.35936295e-05 -2.40704910e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2740 -0.0001 -0.0001 1.2740 -50.7558 -65.4859 -59.4819 0.0000 0.0003 -0.2156 7.8188 -6.9114 -0.9074 0.0000 0.0003 -0.2156 39.7986 0.0042 0.0095 -7.8000 0.0008 0.0041 0.9177 0.0006 0.0026 -1.3088 -1124.4250 -577.4249 -97.6399 -0.0008 -0.0320 0.0030 -8.3844 -0.0399 -0.1754 -288.8377 -231.7308 -105.2388 2.8934 -0.0119 0.0016 0 -419.7785357 9.059E-9 3.497E-5 5.8130635,-5.1384536,-0.6746099,-0.0000225,0.0002014,-0.1602624 C01[X(C8H10N2)] -0.5012193 -0.0000236 -0.0000241 @ 0.000012423 -0.000014725 0.000002215 0.000010511 0.000014992 -0.000001273 -0.000036585 0.000079937 0.000023831 -0.000036924 -0.000080049 -0.000024296 0.000094431 -0.000084824 -0.000024173 0.000094348 0.000083060 0.000025209 -0.000028247 0.000019235 -0.000062093 -0.000026981 -0.000018595 0.000061890 -0.000002964 -0.000024948 0.000028488 -0.000000856 0.000024024 -0.000028816 -0.000001559 -0.000018116 -0.000026250 -0.000000124 -0.000013999 0.000002740 -0.000001254 0.000018182 0.000026554 -0.000000083 0.000014061 -0.000002670 0.000003207 0.000028492 -0.000003291 -0.000032292 0.000018700 0.000012834 0.000004181 -0.000027246 0.000002698 -0.000032751 -0.000018361 -0.000013779 -0.000009029 -0.000021877 -0.000029410 -0.000009452 0.000022057 0.000029594 124.099 AuxInfo=1/0/N:3,4,5,6,9,10,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,9.2,10.2/rA:20N2N2CCCCC3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s1;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000036822 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:3,4,5,6,9,10,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,9.2,10.2/rA:20N2N2CCCCC3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s1;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15014.inp" -scrdir="/scratch/" chk=000036822-Freq.chk nprocshared=4 mem=3GB #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 000036822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 12 12 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 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 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 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| 0.000107 0.000039 0.002694 0.000935 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.335023e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 504.7444390937 120 280 120 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:3,4,5,6,9,10,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,9.2,10.2/rA:20N2N2CCCCC3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s1;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.846633 0.000000 3.791862 4.267817 0.000000 4.267764 3.791804 1.546678 0.000000 2.465125 3.836012 1.545056 2.541678 0.000000 3.836001 2.465134 2.541649 1.545052 3.034567 0.000000 1.371428 2.439431 2.551772 2.905309 1.518410 2.577605 0.000000 2.439429 1.371430 2.905342 2.551734 2.577618 1.518407 1.429765 0.000000 1.363998 2.426111 4.873469 5.064906 3.713587 4.252292 2.335103 2.733966 0.000000 2.426111 1.363997 5.064972 4.873400 4.252294 3.713592 2.733966 2.335103 1.414139 0.000000 4.626885 5.337098 1.105898 2.195277 2.181433 3.506441 3.490152 3.966943 5.808427 6.103462 0.000000 4.083153 4.404152 1.108496 2.179761 2.185911 2.760265 2.922741 3.149846 5.074542 5.205293 1.778338 0.000000 5.337082 4.626874 2.195272 1.105899 3.506461 2.181438 3.966935 3.490147 6.103443 5.808410 2.507001 2.548697 0.000000 4.403950 4.082919 2.179777 1.108496 2.760321 2.185911 3.149718 2.922591 5.205029 5.074264 2.548727 3.093197 1.778340 0.000000 2.841916 4.367107 2.185657 2.901180 1.109394 3.604966 2.139286 3.176708 4.086016 4.707883 2.445974 3.091647 3.862099 2.681433 0.000000 2.613216 4.520763 2.207244 3.508390 1.105185 3.962277 2.141782 3.380387 3.937480 4.718040 2.602151 2.479647 4.368103 3.818184 1.767025 0.000000 4.367042 2.842091 2.900992 2.185632 3.604757 1.109394 3.176595 2.139301 4.707919 4.086150 3.861945 2.681170 2.446032 3.091654 4.378248 4.345447 0.000000 4.520796 2.613134 3.508398 2.207261 3.962392 1.105182 3.380439 2.141778 4.718032 3.937423 4.368125 3.818104 2.602099 2.479749 4.345851 4.956939 1.767035 0.000000 2.099580 3.419499 5.836374 6.124316 4.564163 5.347634 3.317341 3.829307 1.095345 2.195147 6.717293 6.022867 7.175084 6.221444 4.849159 4.616438 5.780069 5.791265 0.000000 3.419498 2.099580 6.124387 5.836300 5.347637 4.564173 3.829307 3.317341 2.195145 1.095345 7.175106 6.221728 6.717275 6.022564 5.780030 5.791274 4.849350 4.616355 2.559075 0.000000 C8H10N2 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 0 124.099 AuxInfo=1/0/N:3,4,5,6,9,10,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,9.2,10.2/rA:20N2N2CCCCC3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s1;s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 2.7476036 1.1577271 0.8433471 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= 3240 NPrTT= 16530 LenC2= 3143 LenP2D= 11597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.22D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -419.640030608836 -419.687798035580 -0.047767426743 -419.776679897251 -0.088881861671 -419.776653440888 0.000026456363 -419.778450007217 -0.001796566329 -419.778583902064 -0.000133894847 -419.778591814068 -0.000007912004 -419.778594592142 -0.000002778073 -419.778532060933 0.000062531208 -419.778532259274 -0.000000198340 -419.778532252282 0.000000006992 -419.778532270739 -0.000000018458 -419.778532272397 -0.000000001658 -419.778532272466 -0.000000000069 -419.778532272473 -0.000000000007 -419.778532272471 0.000000000002 -419.778532272 16 4.176932051248e+02 -1.984941916465e+03 6.427257399739e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27409652. IVT= 63430 IEndB= 63430 NGot= 402653184 MDV= 376232325 LenX= 376232325 LenY= 376217484 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27407610. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.80D-15 1.59D-09 XBig12= 2.03D+02 1.02D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.80D-15 1.59D-09 XBig12= 7.81D+01 2.30D+00. 60 vectors produced by pass 2 Test12= 4.80D-15 1.59D-09 XBig12= 2.03D-01 7.32D-02. 60 vectors produced by pass 3 Test12= 4.80D-15 1.59D-09 XBig12= 8.59D-05 1.25D-03. 35 vectors produced by pass 4 Test12= 4.80D-15 1.59D-09 XBig12= 1.33D-08 1.64D-05. 4 vectors produced by pass 5 Test12= 4.80D-15 1.59D-09 XBig12= 1.07D-12 1.22D-07. 1 vectors produced by pass 6 Test12= 4.80D-15 1.59D-09 XBig12= 6.88D-16 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 280 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.371 0.000 95.192 0.001 1.309 56.962 215.781 -0.001 192.312 0.004 5.276 94.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT518.200S Thu May 4 20:25:15 2017 -14.01144 -14.01143 -9.95206 -9.95182 -9.94337 -9.94308 -9.90333 -9.90332 -9.90076 -9.90067 -0.90089 -0.83123 -0.75949 -0.69281 -0.68013 -0.60620 -0.58267 -0.56124 -0.51249 -0.47326 -0.44491 -0.43362 -0.39927 -0.39713 -0.38958 -0.37566 -0.35610 -0.35158 -0.32839 -0.30268 -0.29297 -0.29036 -0.27709 -0.24087 -0.23466 -0.19273 -0.08284 -0.05428 0.06342 0.08994 0.09962 0.11395 0.11798 0.13312 0.13661 0.13724 0.14694 0.15579 0.16611 0.18374 0.18717 0.18898 0.20657 0.21501 0.21731 0.23102 0.26178 0.26605 0.28390 0.29653 0.30173 0.30256 0.32092 0.32643 0.33470 0.34232 0.35582 0.36677 0.36992 0.38736 0.40236 0.41196 0.41764 0.43754 0.43767 0.46958 0.47423 0.49387 0.49759 0.51852 0.54807 0.58933 0.60309 0.60965 0.64036 0.67752 0.70131 0.70391 0.74080 0.81702 0.84640 0.87187 0.90945 0.94324 0.94375 0.99169 1.00622 1.07098 1.08593 1.10481 1.11595 1.13502 1.14174 1.17042 1.26483 1.29994 1.37666 1.40328 1.45849 1.54705 22.35896 22.40928 22.55605 22.60207 22.61495 22.64673 22.66922 22.69509 31.51681 31.55372 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 N N C C C C C C C C H H H H H H H H H H -0.008216 -0.008224 -0.400703 -0.400696 -0.470456 -0.470462 0.032212 0.032222 -0.291538 -0.291541 0.214110 0.207302 0.214105 0.207303 0.232776 0.244371 0.232765 0.244374 0.240148 0.240148 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.008216 -0.008224 0.020709 0.020712 0.006691 0.006677 0.032212 0.032222 -0.051390 -0.051393 0.00000 -5.01213707e-01 2.57412211e-05 -8.52595632e-06 1.23370804e+02 -3.20008626e-04 9.51924106e+01 1.43132853e-03 1.30856311e+00 5.69622830e+01 -22.7219 -11.8736 -0.0009 -0.0006 -0.0004 10.3177 90.3736 108.0227 272.2457 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 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 90.2217 108.0223 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0.6915 1.4477 0.7943 1.3129 1.8970 1.3740 1.0914 1.4942 1.1899 1.3163 2.1894 1.5972 1.1931 2.8426 1.1914 1.7978 1.4943 1.4997 1.6775 3.4934 2.5065 1.3354 1.4490 1.4080 1.4026 11.0867 6.1286 5.5601 5.5632 5.5810 5.5608 5.9698 5.9764 6.0126 6.0651 6.2679 6.4423 0.2239 0.0029 12.7777 0.2129 1.5092 1.4460 4.2128 2.2140 0.3165 0.0111 1.8557 0.1833 1.8792 6.5517 4.0145 15.7941 6.9690 14.3564 7.8521 0.0064 7.5898 3.1101 0.1025 1.6456 8.2979 2.2508 1.4298 0.2146 1.0586 1.2877 6.3072 0.8462 1.4723 1.6085 3.2784 0.0487 93.7062 6.2946 32.6470 4.9639 11.4824 10.2420 2.5455 4.4362 26.2492 0.0300 29.2405 40.8550 35.7133 46.5058 13.7195 59.3186 1.7990 51.9938 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.07 -0.01 0.13 0.07 -0.01 0.13 0.01 0.02 -0.14 -0.01 0.02 -0.14 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 -0.01 0.10 0.00 -0.01 0.10 -0.02 -0.01 0.30 -0.29 -0.03 0.13 0.02 -0.01 0.30 0.29 -0.03 0.13 0.13 0.22 -0.20 -0.04 -0.09 -0.31 -0.13 0.22 -0.20 0.04 -0.09 -0.31 0.00 -0.01 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