Gaussian 09 GINC-KIMIK2019 CBGUSER 000225353 EM64L-G09RevD.01 10-Dec-2017 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 140.1017 0 1 AuxInfo=1/0/N:9,5,10,11,8,7,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:19NN2N2N2CC3C3C3CC3C3HHHHHHHH/rB:;;;s1;s1s3;s2s6;s1s2;s5;s4s7;s3s4;s5;s5;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19474.inp" -scrdir="/scratch/" chk=000225353.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 000225353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 5 6 7 8 9 9 9 10 11 5 6 8 7 8 6 11 10 11 9 12 13 7 10 14 15 16 17 18 19 1.4772 1.3979 1.4271 1.4026 1.3417 1.3718 1.3523 1.3451 1.3873 1.5245 1.1194 1.1143 1.4503 1.4137 1.0826 1.0966 1.0976 1.0999 1.0974 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 6 10 1 1 1 9 9 12 1 1 3 2 2 6 1 1 2 5 5 5 15 15 16 4 4 7 3 3 4 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 6 8 8 8 11 11 9 12 13 12 13 13 3 7 7 6 10 10 2 14 14 15 16 17 16 17 17 7 18 18 4 19 19 126.4435 127.278 106.0819 105.8684 113.7434 119.1711 111.313 108.2865 108.6134 110.3165 110.9687 107.209 130.4101 105.8688 123.7125 109.6079 133.482 116.9099 112.5581 121.7415 125.6956 112.4601 110.8799 111.5784 107.5136 107.0801 107.0564 119.6841 118.5437 121.7722 126.7789 117.4046 115.8165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 5 5 8 8 5 5 6 6 8 8 7 7 11 11 6 6 11 11 10 10 1 1 1 12 12 12 13 13 13 1 1 3 3 2 2 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 8 8 6 6 11 11 10 10 11 11 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 9 12 13 9 12 13 3 7 3 7 2 14 2 14 6 10 1 14 1 7 4 19 7 18 3 19 15 16 17 15 16 17 15 16 17 2 10 2 10 4 18 4 18 -98.7532 22.6758 138.7854 75.4301 -163.1408 -47.0312 -4.7311 176.3273 -179.9169 1.1415 -176.3835 4.3723 -1.2508 179.5051 -0.0157 -179.8359 0.7766 179.9851 -178.9256 -0.1495 0.0748 -179.9232 -0.1366 179.8416 0.0682 -179.9337 -60.1413 179.4467 60.2076 179.6208 59.2087 -60.0303 60.9518 -59.4603 -178.6993 -0.7358 179.118 -179.7669 0.0868 179.8749 -0.1025 0.0648 -179.9127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 106 114 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= 3403 NPrTT= 17646 LenC2= 3259 LenP2D= 11859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.06D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00438 0.01031 0.01692 0.01721 0.01755 0.02010 0.02108 0.02161 0.04072 0.04342 0.05031 0.05267 0.05452 0.05587 0.05724 0.09242 0.12295 0.12995 0.14483 0.15931 0.15995 0.16024 0.16617 0.20722 0.22093 0.23388 0.23559 0.24586 0.25129 0.27982 0.29277 0.31785 0.32247 0.32433 0.33470 0.33656 0.33972 0.33976 0.34163 0.35547 0.35709 0.39010 0.39926 0.42573 0.43669 0.46166 0.48642 0.51238 0.54107 0.54784 RFO step: Lambda=-2.47411643D-08. 1 2 0.00025330 0.00000006 0.00000008 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.79095 2.63787 2.65527 2.66671 2.54191 2.56407 2.58567 2.58523 2.59824 2.91357 2.08620 2.08729 2.71771 2.66727 2.05805 2.08659 2.08749 2.08435 2.06881 2.06631 2.19894 2.23635 1.84680 1.81218 1.96335 2.06242 1.96172 1.87390 1.87993 1.92173 1.93816 1.88550 2.24126 1.84598 2.19592 1.92673 2.33185 2.02461 1.99306 2.11884 2.17126 1.94282 1.91682 1.92828 1.89012 1.89644 1.88807 2.09506 2.04820 2.13993 2.22502 2.03161 2.02656 -1.40542 0.71044 2.73722 1.67846 -2.48886 -0.46209 -0.04768 3.10125 3.14109 0.00684 -3.10028 0.04871 -0.00721 -3.14141 0.00051 -3.13848 0.00413 3.13807 -3.13263 0.00026 -0.00147 3.14098 -0.00139 3.14007 0.00210 -3.14036 -1.05021 3.13987 1.05849 -3.13846 1.05162 -1.02976 1.05716 -1.03595 -3.11733 -0.00476 3.13473 -3.13927 0.00023 3.13923 -0.00221 0.00035 -3.14109 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00003 -0.00007 0.00002 0.00010 0.00004 0.00000 -0.00001 -0.00006 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00007 -0.00001 -0.00001 0.00001 -0.00006 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00005 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00005 -0.00003 0.00001 0.00004 0.00003 0.00003 0.00000 -0.00002 0.00001 0.00007 -0.00008 -0.00019 -0.00025 -0.00020 -0.00030 -0.00036 -0.00031 -0.00007 -0.00009 0.00003 0.00000 0.00013 0.00011 0.00003 0.00001 0.00006 0.00000 -0.00006 -0.00003 -0.00004 -0.00002 0.00007 -0.00010 0.00005 0.00004 -0.00009 0.00008 -0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00002 -0.00001 -0.00004 0.00001 -0.00006 -0.00001 0.00006 0.00007 0.00000 0.00001 0.00003 0.00003 0.00005 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00007 0.00004 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00004 0.00009 -0.00006 0.00001 0.00007 0.00001 0.00003 0.00007 -0.00012 0.00000 0.00006 0.00003 -0.00006 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00005 -0.00003 0.00009 -0.00010 0.00001 0.00013 -0.00004 -0.00002 0.00002 -0.00002 0.00009 -0.00007 -0.00002 -0.00002 0.00004 -0.00011 -0.00007 -0.00019 0.00088 0.00093 0.00080 0.00069 0.00052 -0.00012 -0.00029 -0.00053 -0.00098 0.00031 -0.00014 -0.00002 0.00015 -0.00018 0.00029 -0.00017 0.00004 -0.00001 -0.00019 -0.00013 0.00009 0.00006 0.00024 -0.00020 -0.00009 -0.00020 -0.00014 -0.00003 -0.00014 -0.00012 -0.00001 -0.00012 0.00020 0.00007 0.00003 -0.00010 -0.00003 -0.00025 0.00014 -0.00008 0.00003 0.00002 0.00006 0.00001 0.00002 0.00006 -0.00008 0.00001 0.00012 0.00001 0.00002 0.00006 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00004 0.00016 -0.00013 0.00000 0.00005 0.00002 -0.00002 0.00007 -0.00012 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00005 -0.00007 0.00012 -0.00011 -0.00004 0.00010 -0.00003 0.00002 0.00005 0.00001 0.00008 -0.00009 -0.00001 0.00004 -0.00003 -0.00030 -0.00032 -0.00039 0.00058 0.00056 0.00049 0.00062 0.00043 -0.00009 -0.00029 -0.00040 -0.00088 0.00034 -0.00013 0.00004 0.00015 -0.00024 0.00025 -0.00021 0.00002 0.00006 -0.00030 -0.00008 0.00013 -0.00003 0.00033 -0.00024 -0.00011 -0.00021 -0.00014 -0.00001 -0.00011 -0.00016 -0.00004 -0.00014 0.00016 0.00007 -0.00003 -0.00012 0.00003 -0.00019 0.00015 -0.00007 2.79098 2.63789 2.65534 2.66673 2.54193 2.56413 2.58559 2.58524 2.59837 2.91357 2.08622 2.08735 2.71770 2.66729 2.05804 2.08657 2.08748 2.08432 2.06882 2.06634 2.19910 2.23622 1.84680 1.81223 1.96337 2.06240 1.96180 1.87378 1.87993 1.92174 1.93820 1.88549 2.24125 1.84601 2.19590 1.92670 2.33186 2.02462 1.99301 2.11877 2.17138 1.94272 1.91678 1.92838 1.89009 1.89646 1.88812 2.09506 2.04828 2.13984 2.22501 2.03165 2.02652 -1.40572 0.71013 2.73683 1.67904 -2.48830 -0.46160 -0.04705 3.10168 3.14100 0.00655 -3.10068 0.04784 -0.00687 -3.14154 0.00055 -3.13833 0.00389 3.13832 -3.13284 0.00028 -0.00141 3.14069 -0.00147 3.14019 0.00207 -3.14003 -1.05044 3.13976 1.05828 -3.13860 1.05160 -1.02987 1.05700 -1.03599 -3.11746 -0.00460 3.13480 -3.13929 0.00011 3.13926 -0.00240 0.00050 -3.14117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.000942 0.000253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.805336e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 5 6 7 8 9 9 9 10 11 5 6 8 7 8 6 11 10 11 9 12 13 7 10 14 15 16 17 18 19 1.4769 1.3959 1.4051 1.4112 1.3451 1.3568 1.3683 1.368 1.3749 1.5418 1.104 1.1045 1.4382 1.4115 1.0891 1.1042 1.1047 1.103 1.0948 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 6 7 6 10 1 1 1 9 9 12 1 1 3 2 2 6 1 1 2 5 5 5 15 15 16 4 4 7 3 3 4 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 6 8 8 8 11 11 9 12 13 12 13 13 3 7 7 6 10 10 2 14 14 15 16 17 16 17 17 7 18 18 4 19 19 125.9901 128.1332 105.8137 103.8303 112.4917 118.1679 112.3985 107.3666 107.7121 110.1069 111.0484 108.0314 128.4147 105.767 125.8168 110.3935 133.6049 116.0014 114.1939 121.4008 124.4039 111.3157 109.8255 110.4824 108.2959 108.6579 108.1785 120.038 117.3533 122.6088 127.4842 116.4027 116.1131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 5 5 8 8 5 5 6 6 8 8 7 7 11 11 6 6 11 11 10 10 1 1 1 12 12 12 13 13 13 1 1 3 3 2 2 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 8 8 6 6 11 11 10 10 11 11 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 9 12 13 9 12 13 3 7 3 7 2 14 2 14 6 10 1 14 1 7 4 19 7 18 3 19 15 16 17 15 16 17 15 16 17 2 10 2 10 4 18 4 -80.5247 40.7055 156.8312 96.1686 -142.6013 -26.4756 -2.7316 177.6888 179.9713 0.3916 -177.633 2.7911 -0.4133 -179.9893 0.0291 -179.8218 0.2368 179.7981 -179.4862 0.0149 -0.0844 179.9651 -0.0794 179.9126 0.12 -179.9294 -60.1725 179.9014 60.6471 -179.8206 60.2532 -59.001 60.5706 -59.3556 -178.6098 -0.2729 179.607 -179.8667 0.0132 179.8647 -0.1268 0.0202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.1017 AuxInfo=1/0/N:9,5,10,11,8,7,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:19NN2N2N2CC3C3C3CC3C3HHHHHHHH/rB:;;;s1;s1s3;s2s6;s1s2;s5;s4s7;s3s4;s5;s5;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.303444 0.000000 2.514366 3.641223 0.000000 4.110619 3.748567 2.449429 0.000000 1.477191 3.724190 3.169251 5.267078 0.000000 1.397903 2.331563 1.371762 2.739032 2.567009 0.000000 2.272953 1.402641 2.488699 2.385583 3.715698 1.450326 0.000000 1.427140 1.341663 3.609951 4.513604 2.602417 2.257463 2.190110 0.000000 2.478555 4.409166 3.985902 6.015049 1.524506 3.457892 4.495065 3.298515 0.000000 3.591603 2.587455 2.854016 1.345052 4.961828 2.440878 1.413696 3.589624 5.708999 0.000000 3.642234 4.098589 1.352272 1.387306 4.492665 2.281263 2.721392 4.465033 5.249003 2.356444 0.000000 2.114886 4.398343 2.794432 5.142667 1.119373 2.694042 4.061588 3.461295 2.182228 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1.787083 0.000000 2.180602 2.156591 4.561493 5.592089 2.894285 3.271273 3.229157 1.089075 3.720438 4.607637 5.505141 3.793375 2.621495 0.000000 2.793759 4.410588 4.294820 6.151607 2.198635 3.723307 4.576336 3.364252 1.104174 5.763764 5.483896 3.108118 2.560023 3.404190 0.000000 3.453820 5.578590 4.471018 6.748825 2.180056 4.308022 5.507992 4.441983 1.104650 6.632947 5.777230 2.521306 2.530051 4.531408 1.790322 0.000000 2.784178 4.711777 3.123711 5.235712 2.187200 3.133507 4.322477 3.898629 1.102989 5.245214 4.290259 2.522392 3.108538 4.368441 1.793051 1.788037 0.000000 4.462384 2.976350 3.949424 2.108639 5.886620 3.439796 2.203670 4.181033 6.546269 1.094768 3.335085 6.133456 6.512926 5.123421 6.605681 7.609139 6.233548 0.000000 4.544361 5.202049 2.097232 2.099877 5.168201 3.258867 3.816680 5.473311 5.528085 3.323656 1.093442 4.764829 6.176662 6.528106 6.180263 6.256179 4.767069 4.201755 0.000000 2.0641385 0.9646938 0.6968831 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= 124 124 125 125 125 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 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 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 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 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 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= 3403 NPrTT= 17646 LenC2= 3266 LenP2D= 11898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.97D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -489.760753180040 -489.753213857780 0.007539322261 -489.862110408512 -0.108896550733 -489.867698958137 -0.005588549624 -489.894336393673 -0.026637435536 -489.896149556412 -0.001813162739 -489.896275326426 -0.000125770014 -489.896289572912 -0.000014246486 -489.896291370450 -0.000001797538 -489.896341219481 -0.000049849031 -489.896341391024 -0.000000171543 -489.896341371210 0.000000019814 -489.896341492364 -0.000000121154 -489.896341497349 -0.000000004984 -489.896341497998 -0.000000000649 -489.896341498055 -0.000000000057 -489.896341498067 -0.000000000012 -489.896341498 17 4.876545117940e+02 -2.294610968360e+03 7.395767234663e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87266895e+00 -2.43084320e-01 1.39518009e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.002360354 0.003821884 -0.000549573 -0.000532006 0.010535588 -0.002256447 -0.018750938 0.004527189 0.001523340 0.008575413 -0.019255033 0.002302833 0.000657466 -0.003596644 0.011219021 0.013742778 0.002207099 -0.000478492 -0.012821324 -0.006378369 0.002441834 0.011516843 -0.019470195 0.003357121 -0.003170611 -0.004465617 -0.007755110 -0.008319144 0.011985581 -0.001101494 0.011715661 0.004908407 -0.002491342 0.000001882 0.009253152 -0.004033317 0.003729382 -0.001798704 -0.003446495 -0.003163108 0.002392781 0.000211071 -0.001494593 0.005436702 -0.000612551 -0.003815967 -0.002480422 0.002250496 0.003130064 -0.001470831 -0.000358723 -0.000010537 -0.001523247 0.000282320 -0.003351613 0.005370678 -0.000504494 0.019470195 0.006957657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -489.899055388990 -489.899072178033 -0.000016789043 -489.899071353439 0.000000824595 -489.899072370173 -0.000001016734 -489.899072379064 -0.000000008891 -489.899072384817 -0.000000005753 -489.899072384947 -0.000000000131 -489.899072384994 -0.000000000046 -489.899072385003 -0.000000000009 -489.899072385 9 4.877016257910e+02 -2.298327564176e+03 7.413964791509e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.080430 -14.024276 -14.013935 -14.011278 -9.989427 -9.985188 -9.970718 -9.966013 -9.958591 -9.952302 -9.908919 -0.969419 -0.907846 -0.849646 -0.818206 -0.722203 -0.710458 -0.627400 -0.608817 -0.596871 -0.547753 -0.501069 -0.490619 -0.460644 -0.437210 -0.421804 -0.415398 -0.398825 -0.382725 -0.376835 -0.355187 -0.345140 -0.333258 -0.307059 -0.270438 -0.250404 -0.237343 -0.236880 -0.205489 -0.090010 -0.054766 -0.022200 0.068094 0.075966 0.080490 0.088266 0.092356 0.106004 0.125628 0.132692 0.146216 0.151115 0.151781 0.168555 0.178438 0.195259 0.207094 0.215570 0.223985 0.238270 0.248301 0.253415 0.256380 0.270428 0.277572 0.288816 0.301772 0.316117 0.321110 0.328289 0.340249 0.343599 0.367515 0.385954 0.388639 0.405626 0.418200 0.428121 0.453581 0.466305 0.483804 0.521173 0.556251 0.558840 0.590983 0.598369 0.609146 0.627352 0.646558 0.659237 0.666310 0.691144 0.744592 0.795615 0.806698 0.825714 0.855392 0.871341 0.904661 0.934889 0.954760 1.011171 1.027852 1.057945 1.077753 1.090542 1.101810 1.147978 1.191061 1.211476 1.265100 1.379744 1.404149 1.435770 1.493715 22.346517 22.428149 22.482818 22.494622 22.560594 22.601497 22.667090 31.458465 31.485416 31.506422 31.539820 22.044712 22.046053 22.047149 22.046731 15.952825 15.955363 15.956314 15.959129 15.955152 15.952257 15.957070 1.787452 1.855879 1.995886 2.109397 1.767651 1.647346 1.631004 1.608976 1.758412 1.516529 1.442326 1.572842 1.439772 1.183477 1.191412 1.526299 1.395316 1.246088 1.380073 1.160104 1.276700 1.098921 1.422292 1.984164 1.577166 1.847973 1.637209 1.917392 1.685775 1.856151 1.941953 1.231980 1.660503 1.648540 1.277562 1.879488 1.450421 1.284865 1.557210 1.127244 1.341683 1.253441 1.637838 1.320379 1.288734 1.630234 1.203546 1.323961 1.507368 1.432230 1.590782 1.708981 1.503931 1.792667 1.627087 1.620820 1.442873 1.765808 2.165730 1.830358 1.373786 1.832416 2.303636 2.107291 2.386001 2.609795 1.797211 2.939107 1.585162 2.578750 3.043541 2.146297 3.150217 2.461340 2.234867 2.290407 2.144279 2.212560 1.930495 2.189828 2.101151 2.267157 2.689112 2.782725 2.424274 2.669887 2.789305 2.601101 2.668027 2.973716 2.728441 2.690148 2.563822 2.607471 2.874173 2.723453 2.691856 2.840863 2.755323 2.828377 3.819034 3.801823 3.878849 4.197889 57.407381 57.402697 57.398721 57.406353 57.402019 57.381144 57.391667 80.072817 80.072007 80.069259 80.068778 4.877016257911D+02 PT1392.500S 2017-12-10T03:20:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C H H H H H H H H -0.163665 -0.061030 -0.011027 -0.004409 -0.352516 0.127542 0.037422 -0.207338 -0.665431 -0.310377 -0.349567 0.254582 0.222682 0.272497 0.228005 0.229908 0.245063 0.261196 0.246459 0.00000 -9.98519 -9.97072 -9.96601 -9.95859 -9.95230 -9.90892 -0.96942 -0.90785 -0.84965 -0.81821 -0.72220 -0.71046 -0.62740 -0.60882 -0.59687 -0.54775 -0.50107 -0.49062 -0.46064 -0.43721 -0.42180 -0.41540 -0.39883 -0.38272 -0.37684 -0.35519 -0.34514 -0.33326 -0.30706 -0.27044 -0.25040 -0.23734 -0.23688 -0.20549 -0.09001 -0.05477 -0.02220 0.06809 0.07597 0.08049 0.08827 0.09236 0.10600 0.12563 0.13269 0.14622 0.15111 0.15178 0.16855 0.17844 0.19526 0.20709 0.21557 0.22399 0.23827 0.24830 0.25341 0.25638 0.27043 0.27757 0.28882 0.30177 0.31612 0.32111 0.32829 0.34025 0.34360 0.36751 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15923 0.83097 0.83266 0.70044 0.98202 0.98282 1.11637 0.08457 0.05940 0.40642 1.15987 0.83021 0.89364 0.77923 0.91320 1.09992 0.87843 -0.04251 0.26445 0.28783 1.15977 0.83029 0.89058 0.73456 1.00398 1.05735 0.86189 0.02096 0.16743 0.28914 1.15982 0.83031 0.89576 0.73484 1.14659 0.92446 0.83786 0.27900 -0.09464 0.29444 1.17431 0.81431 0.73690 0.63387 0.81246 0.90076 0.92405 0.10037 0.12653 0.11916 1.17428 0.81408 0.76964 0.26781 0.84344 0.92009 0.83042 -0.02093 0.05984 0.20856 1.17431 0.81402 0.76416 0.36215 0.93513 0.85054 0.82854 -0.09450 0.09595 0.22682 1.17444 0.81418 0.78292 0.43325 0.94006 0.81607 0.80395 0.13233 0.10660 0.21315 1.17424 0.81440 0.72688 0.68016 0.92443 0.92068 0.86762 0.21107 0.20505 0.13112 1.17444 0.81410 0.77030 0.52147 0.93485 0.90445 0.73503 0.17089 0.08643 0.19939 1.17447 0.81424 0.78376 0.47500 0.84885 0.94803 0.75685 0.18639 0.15635 0.21135 0.50989 0.23939 0.51382 0.26931 0.51161 0.22005 0.50945 0.26801 0.50836 0.26629 0.50808 0.23916 0.51232 0.22403 0.51481 0.23548 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C H H H H H H H H -0.154894 -0.064275 -0.015979 -0.008444 -0.342736 0.132762 0.042878 -0.216958 -0.655648 -0.311352 -0.355291 0.250717 0.216876 0.268338 0.222536 0.225353 0.252753 0.263650 0.249716 0.00000 -1.83302816e+00 -2.27568981e-01 1.83756066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6591 -0.5784 0.4671 4.7180 -59.2113 -69.4455 -64.8412 0.2623 -0.8881 0.5393 5.2880 -4.9462 -0.3418 0.2623 -0.8881 0.5393 -38.0416 -16.3517 2.9915 5.3185 13.2551 6.6828 2.9711 0.4108 1.1790 -2.8050 -1467.7377 -710.7908 -135.1136 31.7622 -0.3090 -53.5225 -6.0660 3.4857 -13.9507 -287.7740 -261.5792 -136.0510 -10.9985 -3.9692 -2.9706 0 -489.8990724 5.303E-9 2.113E-5 3.9315192,-3.6773731,-0.2541461,0.1950074,-0.660277,0.4009545 C01 [X(C7H8N4)] -1.8330282 -0.227569 0.1837561 @ 0.000004771 -0.000044391 -0.000054722 0.000003122 -0.000020735 -0.000014657 0.000025032 -0.000018028 -0.000002113 0.000021315 0.000019713 -0.000003451 -0.000028468 0.000011231 -0.000012194 0.000016950 0.000030734 0.000032040 0.000016250 0.000009481 -0.000009406 -0.000030091 0.000055284 0.000057945 0.000016375 -0.000023846 -0.000005799 0.000011511 -0.000000861 0.000013575 -0.000045441 -0.000019964 -0.000035508 0.000014401 -0.000003972 0.000005136 -0.000009644 0.000007030 0.000015536 -0.000007258 -0.000017321 -0.000004207 -0.000001407 -0.000000830 0.000013915 0.000000634 0.000002597 0.000003417 -0.000009200 0.000007170 -0.000001214 -0.000009647 0.000015128 -0.000006759 0.000010797 -0.000008420 0.000008466 140.1017 AuxInfo=1/0/N:9,5,10,11,8,7,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:19NN2N2N2CC3C3C3CC3C3HHHHHHHH/rB:;;;s1;s1s3;s2s6;s1s2;s5;s4s7;s3s4;s5;s5;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000225353 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.1017 0 1 AuxInfo=1/0/N:9,5,10,11,8,7,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:19NN2N2N2CC3C3C3CC3C3HHHHHHHH/rB:;;;s1;s1s3;s2s6;s1s2;s5;s4s7;s3s4;s5;s5;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3510.inp" -scrdir="/scratch/" chk=000225353-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 000225353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000128 0.000041 0.030703 0.010943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.020248e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 579.3303514195 126 296 126 39 39 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 0 140.1017 AuxInfo=1/0/N:9,5,10,11,8,7,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:19NN2N2N2CC3C3C3CC3C3HHHHHHHH/rB:;;;s1;s1s3;s2s6;s1s2;s5;s4s7;s3s4;s5;s5;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.309300 0.000000 2.478564 3.645614 0.000000 4.102794 3.780081 2.460141 0.000000 1.476905 3.732394 3.110135 5.241605 0.000000 1.395901 2.339672 1.356848 2.728889 2.559841 0.000000 2.260048 1.411164 2.488606 2.407675 3.700746 1.438152 0.000000 1.405110 1.345122 3.564663 4.507621 2.591995 2.234250 2.169849 0.000000 2.508729 4.548799 3.649814 5.792382 1.541793 3.331517 4.461207 3.491269 0.000000 3.571770 2.594418 2.855913 1.368043 4.935175 2.416666 1.411457 3.569837 5.594477 0.000000 3.620658 4.109569 1.368275 1.374931 4.451969 2.265756 2.723643 4.434569 4.931441 2.353257 0.000000 2.091251 4.350658 2.864501 5.183830 1.103969 2.735178 4.047532 3.366389 2.183149 5.114379 4.209876 0.000000 2.096157 4.022210 4.106403 6.107507 1.104547 3.391432 4.317015 2.726223 2.195547 5.645547 5.419560 1.787083 0.000000 2.180602 2.156591 4.561492 5.592089 2.894284 3.271273 3.229157 1.089075 3.720438 4.607637 5.505141 3.793374 2.621494 0.000000 2.793760 4.410589 4.294821 6.151608 2.198635 3.723307 4.576336 3.364254 1.104174 5.763765 5.483896 3.108119 2.560024 3.404190 0.000000 3.453819 5.578591 4.471017 6.748825 2.180055 4.308022 5.507992 4.441983 1.104650 6.632948 5.777230 2.521305 2.530051 4.531408 1.790322 0.000000 2.784178 4.711778 3.123711 5.235713 2.187200 3.133507 4.322477 3.898630 1.102989 5.245215 4.290259 2.522392 3.108538 4.368440 1.793051 1.788037 0.000000 4.462385 2.976350 3.949424 2.108639 5.886620 3.439796 2.203670 4.181033 6.546269 1.094767 3.335084 6.133457 6.512925 5.123421 6.605682 7.609139 6.233548 0.000000 4.544362 5.202050 2.097233 2.099877 5.168202 3.258868 3.816680 5.473312 5.528087 3.323657 1.093443 4.764830 6.176662 6.528106 6.180264 6.256180 4.767070 4.201756 0.000000 C7H8N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.1017 AuxInfo=1/0/N:9,5,10,11,8,7,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:19NN2N2N2CC3C3C3CC3C3HHHHHHHH/rB:;;;s1;s1s3;s2s6;s1s2;s5;s4s7;s3s4;s5;s5;s8;s9;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 2.0641383 0.9646936 0.6968830 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= 3403 NPrTT= 17646 LenC2= 3266 LenP2D= 11898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.97D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -489.768898713712 -489.764403363370 0.004495350342 -489.866502056454 -0.102098693084 -489.869451643198 -0.002949586745 -489.897029711010 -0.027578067811 -489.898956830634 -0.001927119624 -489.899097589445 -0.000140758811 -489.899111130237 -0.000013540791 -489.899113083064 -0.000001952827 -489.899070906345 0.000042176718 -489.899070984961 -0.000000078615 -489.899070994988 -0.000000010027 -489.899071078767 -0.000000083779 -489.899071082054 -0.000000003287 -489.899071082461 -0.000000000407 -489.899071082486 -0.000000000025 -489.899071082476 0.000000000010 -489.899071082 17 4.877016252209e+02 -2.298327507305e+03 7.413964595816e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33067584. 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= 8001 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= 5.66D-15 1.67D-09 XBig12= 2.80D+02 9.51D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.66D-15 1.67D-09 XBig12= 1.15D+02 1.49D+00. 57 vectors produced by pass 2 Test12= 5.66D-15 1.67D-09 XBig12= 9.33D-01 1.15D-01. 57 vectors produced by pass 3 Test12= 5.66D-15 1.67D-09 XBig12= 1.02D-03 4.05D-03. 39 vectors produced by pass 4 Test12= 5.66D-15 1.67D-09 XBig12= 1.97D-07 5.42D-05. 9 vectors produced by pass 5 Test12= 5.66D-15 1.67D-09 XBig12= 1.33D-11 4.03D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.67D-09 XBig12= 1.02D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 278 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.635 9.067 105.781 -5.957 3.545 53.375 260.024 23.287 226.336 -22.107 14.119 83.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT525.400S 2017-12-10T03:23:03.000+01:00 -14.08043 -14.02428 -14.01393 -14.01128 -9.98942 -9.98519 -9.97072 -9.96601 -9.95859 -9.95230 -9.90892 -0.96942 -0.90785 -0.84965 -0.81821 -0.72220 -0.71046 -0.62740 -0.60882 -0.59687 -0.54775 -0.50107 -0.49062 -0.46064 -0.43721 -0.42180 -0.41540 -0.39883 -0.38272 -0.37684 -0.35519 -0.34514 -0.33326 -0.30706 -0.27044 -0.25040 -0.23734 -0.23688 -0.20549 -0.09001 -0.05477 -0.02220 0.06810 0.07596 0.08049 0.08827 0.09235 0.10601 0.12563 0.13269 0.14623 0.15111 0.15178 0.16856 0.17844 0.19526 0.20710 0.21557 0.22399 0.23827 0.24831 0.25342 0.25638 0.27043 0.27758 0.28883 0.30177 0.31611 0.32111 0.32830 0.34025 0.34361 0.36754 0.38596 0.38864 0.40562 0.41820 0.42812 0.45358 0.46631 0.48380 0.52118 0.55625 0.55884 0.59099 0.59838 0.60914 0.62737 0.64656 0.65925 0.66631 0.69113 0.74458 0.79563 0.80670 0.82571 0.85540 0.87135 0.90467 0.93490 0.95477 1.01118 1.02786 1.05795 1.07775 1.09055 1.10181 1.14798 1.19107 1.21147 1.26510 1.37976 1.40417 1.43576 1.49372 22.34652 22.42814 22.48281 22.49462 22.56060 22.60149 22.66709 31.45847 31.48542 31.50642 31.53982 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C H H H H H H H H -0.154903 -0.064268 -0.016006 -0.008442 -0.342777 0.132857 0.042809 -0.216915 -0.655582 -0.311343 -0.355306 0.250724 0.216869 0.268315 0.222521 0.225343 0.252735 0.263651 0.249720 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N C C C C C C C -0.154903 -0.064268 -0.016006 -0.008442 0.124816 0.132857 0.042809 0.051400 0.045017 -0.047693 -0.105586 0.00000 1.84183138e+00 -1.43247475e-01 -1.80397840e-01 1.29634940e+02 9.06706640e+00 1.05780953e+02 -5.95673996e+00 3.54543626e+00 5.33752524e+01 -11.5241 -4.4593 -0.0001 0.0006 0.0011 9.1642 41.8111 97.2199 183.6068 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 41.3320 97.2197 183.6049 219.7295 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