Gaussian 09 GINC-KIMIK2029 CBGUSER 000231738 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.14449999999994 0 1 AuxInfo=1/0/N:12,11,9,10,7,14,15,6,5,13,8,3,4,2,1/E:(6,7)(12,13)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.1,13.1,14.2,15.2/rA:25N2N2N1N1C3C3C3C3C3C3CCCC2C2HHHHHHHHHH/rB:s1;;;;;s5s6;s1s5;s6;s8s9;s5;s6;s2;s3s13;s4s13;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28763.inp" -scrdir="/scratch/" chk=000231738.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 000231738 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 5 5 6 6 6 7 8 9 9 10 11 11 11 12 12 12 13 13 13 2 8 13 14 15 7 8 11 7 9 12 16 10 10 17 18 19 20 21 22 23 24 14 15 25 1.2498 1.4245 1.5146 1.1533 1.1533 1.4051 1.4182 1.4859 1.3979 1.4115 1.4914 1.0897 1.419 1.3849 1.0885 1.0937 1.1045 1.1045 1.0972 1.0985 1.1008 1.1008 1.4686 1.4686 1.1397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 7 7 8 7 7 9 5 5 6 1 1 5 6 6 10 8 8 9 5 5 5 19 19 20 6 6 6 22 22 23 2 2 2 14 14 15 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 13 8 11 11 9 12 12 6 16 16 5 10 10 10 17 17 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 14 15 25 15 25 25 121.5564 112.9377 118.6131 119.4102 121.9767 119.6237 120.8527 119.5236 121.3892 119.0222 119.5886 127.9999 112.2139 119.7862 120.0462 119.7971 120.1568 120.5416 119.1046 120.3538 111.566 111.5656 113.4315 105.4348 107.1944 107.1937 113.1106 111.3124 111.3074 106.919 106.9191 106.9321 107.3161 107.3169 113.7051 110.8336 108.8357 108.8357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 3 4 3 4 14 15 14 15 13 13 13 13 20 19 20 19 -1 -1 -2 -2 180.2321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2319 179.1005 180.8996 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 8 2 2 1 1 1 8 8 11 11 7 7 11 11 7 7 7 8 8 8 9 9 12 12 7 7 12 12 7 7 7 9 9 9 1 1 5 5 6 6 17 17 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 2 8 8 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 13 5 10 14 15 25 6 16 6 16 1 10 1 10 19 20 21 19 20 21 5 16 5 16 10 17 10 17 22 23 24 22 23 24 9 18 9 18 8 18 8 18 -179.9998 0.0023 -179.9982 120.4192 -120.4086 0.0056 -0.0003 179.9995 179.9996 -0.0006 179.9994 -0.0001 -0.0005 180.0 121.1829 -121.1762 0.0028 -58.8172 58.8238 -179.9973 0.0004 -179.9994 179.9973 -0.0025 -0.0002 179.9996 -179.9971 0.0027 0.0338 120.4402 -120.3691 -179.9693 -59.5629 59.6278 -179.9992 0.001 0.0003 -179.9994 -0.0002 179.9995 180.0 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5488 LenP2D= 18563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.77D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00879 0.00951 0.01181 0.01185 0.01368 0.01516 0.01561 0.01774 0.01883 0.02007 0.02059 0.02070 0.02086 0.02149 0.03283 0.06834 0.07160 0.07261 0.07289 0.07327 0.07361 0.10537 0.13758 0.14483 0.15670 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16044 0.16097 0.21656 0.23074 0.23749 0.23899 0.24438 0.24698 0.24869 0.25053 0.25397 0.26346 0.29655 0.33140 0.33190 0.33402 0.33592 0.33599 0.33833 0.33945 0.33982 0.34386 0.34817 0.34982 0.35427 0.35908 0.37113 0.40453 0.41047 0.43220 0.44134 0.45174 0.47558 0.49055 0.71022 1.19994 1.32291 RFO step: Lambda=-8.93690052D-07. 1 2 3 0.00201193 0.00000201 0.00000000 0.00000124 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.45904 2.69421 2.92026 2.25169 2.25169 2.67599 2.71986 2.85857 2.68031 2.68691 2.86403 2.07268 2.69467 2.64672 2.07050 2.06881 2.08761 2.08752 2.08489 2.08349 2.09040 2.09038 2.79340 2.79341 2.10046 2.06257 1.89294 2.04066 2.08067 2.16185 2.06696 2.11226 2.10397 2.15317 2.05988 2.07014 2.23219 1.95460 2.09639 2.09314 2.09254 2.09750 2.11605 2.04681 2.12032 1.94509 1.94570 1.92845 1.83294 1.90446 1.90442 1.95245 1.93800 1.93768 1.88348 1.88373 1.86504 1.89656 1.89642 1.90632 1.94967 1.90699 1.90744 3.12545 3.12423 3.10808 3.17419 -3.14140 -0.00372 3.13852 2.07219 -2.08617 -0.00676 -0.00013 3.14128 -3.14085 0.00055 -3.14128 -0.00038 -0.00060 3.14030 2.12170 -2.11968 0.00119 -1.01896 1.02285 -3.13947 0.00036 -3.14104 -3.14154 0.00024 -0.00008 3.14128 -3.14137 0.00000 -0.00109 2.10433 -2.10660 3.14019 -1.03758 1.03467 -3.14152 -0.00012 0.00067 -3.14113 -0.00042 3.14138 3.14140 0.00001 0.00005 -0.00002 0.00030 0.00011 0.00011 0.00002 0.00018 -0.00002 0.00006 0.00007 0.00001 0.00000 0.00006 0.00006 0.00002 0.00001 0.00001 0.00002 0.00006 0.00003 0.00004 0.00003 -0.00007 -0.00007 -0.00010 0.00022 -0.00024 0.00004 -0.00011 0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00025 -0.00018 -0.00007 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00010 -0.00010 -0.00005 0.00014 0.00005 0.00006 -0.00004 0.00001 0.00000 0.00005 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00009 0.00015 0.00013 0.00013 -0.00006 0.00012 0.00003 0.00000 -0.00004 0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00005 0.00006 -0.00012 0.00007 0.00000 -0.00010 -0.00017 0.00027 -0.00002 -0.00004 0.00006 0.00010 -0.00006 -0.00005 0.00012 -0.00011 -0.00001 -0.00003 0.00003 0.00001 0.00006 -0.00011 0.00005 -0.00007 -0.00007 -0.00025 0.00005 0.00018 0.00018 -0.00012 -0.00007 -0.00008 0.00012 0.00011 0.00005 0.00012 0.00012 -0.00025 -0.00004 0.00002 0.00001 -0.00020 -0.00012 -0.00020 0.00027 -0.00003 -0.00002 0.00000 -0.00012 -0.00001 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00001 0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00023 0.00100 -0.00009 -0.00009 0.00013 0.00025 -0.00004 0.00017 0.00018 0.00008 -0.00005 0.00019 0.00014 0.00003 0.00001 0.00005 0.00007 0.00008 0.00007 0.00009 0.00008 -0.00031 -0.00033 -0.00017 0.00046 -0.00119 0.00027 -0.00010 -0.00017 0.00001 0.00003 -0.00004 -0.00017 0.00013 0.00004 0.00068 -0.00047 -0.00022 0.00007 0.00001 -0.00009 0.00003 0.00015 -0.00018 0.00022 0.00019 0.00033 -0.00016 -0.00030 -0.00034 0.00019 0.00018 0.00020 -0.00025 -0.00022 -0.00013 -0.00058 -0.00059 -0.00021 0.00067 0.00027 0.00042 -0.00239 0.00205 0.00133 0.00197 -0.00037 -0.00029 -0.00029 -0.00036 -0.00026 -0.00022 0.00002 -0.00001 0.00004 0.00002 -0.00005 -0.00005 -0.00008 -0.00008 0.00027 0.00034 0.00027 0.00030 0.00036 0.00030 0.00002 0.00005 0.00003 0.00006 -0.00002 -0.00001 -0.00003 -0.00002 -0.00051 -0.00058 -0.00050 -0.00050 -0.00057 -0.00049 0.00004 0.00003 0.00004 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00026 -0.00014 0.00115 0.00005 0.00005 0.00007 0.00037 -0.00001 0.00017 0.00015 0.00009 -0.00001 0.00017 0.00013 0.00005 0.00002 0.00003 0.00005 0.00010 0.00007 0.00009 0.00008 -0.00026 -0.00027 -0.00029 0.00054 -0.00119 0.00017 -0.00027 0.00010 -0.00001 -0.00001 0.00002 -0.00007 0.00008 -0.00001 0.00080 -0.00057 -0.00023 0.00004 0.00004 -0.00008 0.00009 0.00004 -0.00013 0.00015 0.00013 0.00009 -0.00011 -0.00012 -0.00015 0.00007 0.00010 0.00012 -0.00013 -0.00010 -0.00008 -0.00045 -0.00047 -0.00046 0.00063 0.00028 0.00043 -0.00259 0.00193 0.00114 0.00224 -0.00040 -0.00031 -0.00029 -0.00048 -0.00027 -0.00029 0.00002 -0.00001 0.00005 0.00002 -0.00004 -0.00005 -0.00007 -0.00009 0.00027 0.00031 0.00026 0.00031 0.00034 0.00029 0.00002 0.00005 0.00002 0.00005 -0.00002 -0.00002 -0.00003 -0.00002 -0.00049 -0.00053 -0.00049 -0.00048 -0.00053 -0.00048 0.00004 0.00002 0.00005 0.00003 -0.00001 0.00001 -0.00002 0.00000 2.45931 2.69407 2.92141 2.25174 2.25173 2.67607 2.72023 2.85856 2.68048 2.68706 2.86411 2.07267 2.69485 2.64684 2.07054 2.06883 2.08764 2.08757 2.08500 2.08356 2.09049 2.09046 2.79314 2.79314 2.10016 2.06310 1.89175 2.04083 2.08040 2.16195 2.06695 2.11226 2.10398 2.15310 2.05995 2.07013 2.23299 1.95403 2.09617 2.09319 2.09258 2.09742 2.11614 2.04685 2.12019 1.94524 1.94583 1.92853 1.83283 1.90435 1.90426 1.95252 1.93811 1.93781 1.88335 1.88363 1.86496 1.89611 1.89595 1.90586 1.95030 1.90727 1.90787 3.12286 3.12616 3.10921 3.17644 3.14138 -0.00402 3.13823 2.07171 -2.08644 -0.00705 -0.00011 3.14127 -3.14080 0.00058 -3.14132 -0.00044 -0.00068 3.14021 2.12197 -2.11937 0.00144 -1.01866 1.02319 -3.13918 0.00038 -3.14099 -3.14152 0.00029 -0.00011 3.14126 -3.14139 -0.00002 -0.00157 2.10380 -2.10709 3.13971 -1.03811 1.03419 -3.14148 -0.00011 0.00072 -3.14109 -0.00043 3.14139 3.14138 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000066 0.008146 0.002012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.640306e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 5 5 6 6 6 7 8 9 9 10 11 11 11 12 12 12 13 13 13 2 8 13 14 15 7 8 11 7 9 12 16 10 10 17 18 19 20 21 22 23 24 14 15 25 1.3013 1.4257 1.5453 1.1915 1.1915 1.4161 1.4393 1.5127 1.4184 1.4219 1.5156 1.0968 1.426 1.4006 1.0957 1.0948 1.1047 1.1047 1.1033 1.1025 1.1062 1.1062 1.4782 1.4782 1.1115 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 1 7 7 8 7 7 9 5 5 6 1 1 5 6 6 10 8 8 9 5 5 5 19 19 20 6 6 6 22 22 23 2 2 2 14 14 15 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 13 8 11 11 9 12 12 6 16 16 5 10 10 10 17 17 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 14 15 25 15 25 25 118.1764 108.4575 116.9213 119.2138 123.8648 118.4278 121.0238 120.5484 123.3673 118.0223 118.6104 127.895 111.9904 120.1145 119.9283 119.8938 120.1779 121.2407 117.2738 121.4855 111.4455 111.4805 110.4918 105.0197 109.1177 109.115 111.8673 111.0395 111.0211 107.9156 107.9299 106.8589 108.6652 108.6567 109.2243 111.7077 109.2623 109.2882 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A39 A40 A41 3 4 3 14 15 14 13 13 13 20 19 20 -1 -1 -2 179.0752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0054 178.0796 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 8 2 2 1 1 1 8 8 11 11 7 7 11 11 7 7 7 8 8 8 9 9 12 12 7 7 12 12 7 7 7 9 9 9 1 1 5 5 6 6 17 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 2 8 8 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 13 5 10 14 15 25 6 16 6 16 1 10 1 10 19 20 21 19 20 21 5 16 5 16 10 17 10 17 22 23 24 22 23 24 9 18 9 18 8 18 8 180.011 -0.213 179.8241 118.728 -119.5287 -0.3872 -0.0074 179.982 -179.9576 0.0318 -179.9821 -0.0218 -0.0344 179.9259 121.5643 -121.4486 0.068 -58.3823 58.6048 -179.8786 0.0209 -179.9685 -179.997 0.0137 -0.0047 179.9822 -179.987 -0.0001 -0.0622 120.5694 -120.6994 179.9195 -59.4489 59.2824 -179.9957 -0.0071 0.0381 -179.9734 -0.0243 179.9877 179.9889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.14449999999994 AuxInfo=1/0/N:12,11,9,10,7,14,15,6,5,13,8,3,4,2,1/E:(6,7)(12,13)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.1,13.1,14.2,15.2/rA:25N2N2N1N1C3C3C3C3C3C3CCCC2C2HHHHHHHHHH/rB:s1;;;;;s5s6;s1s5;s6;s8s9;s5;s6;s2;s3s13;s4s13;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.249792 0.000000 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1.095660 2.169081 5.481943 2.761197 6.813140 7.708914 7.721260 4.339387 0.000000 2.486100 3.786905 6.397909 6.419992 3.455592 3.447116 3.890202 2.159305 2.182154 1.094768 4.761054 4.730639 4.546730 5.505524 5.519496 4.987015 2.523171 0.000000 3.157879 2.598417 5.430758 4.634898 2.174988 4.524187 3.273466 2.930524 4.914225 4.269989 1.104714 5.775038 3.939094 4.640432 4.141098 3.478004 5.991548 5.016003 0.000000 3.160718 2.598516 4.651242 5.410780 2.175390 4.524436 3.273137 2.932438 4.915511 4.272084 1.104668 5.774821 3.940531 4.151080 4.628662 3.476810 5.992988 5.018654 1.753052 0.000000 4.233095 3.929561 6.414912 6.396325 2.161929 4.016307 2.597965 3.501666 4.853194 4.643884 1.103279 4.973873 5.387096 5.837297 5.826690 2.291544 5.924871 5.605747 1.798877 1.798809 0.000000 6.304339 6.967165 9.854531 9.859153 4.079805 2.181122 2.664185 4.880407 3.474027 4.624061 5.017604 1.102533 8.457768 9.177085 9.180127 2.391256 3.832798 5.606551 5.750858 5.750376 4.677796 0.000000 6.244191 7.140351 9.830940 10.238673 4.527352 2.173573 3.287709 4.874794 2.867995 4.189039 5.761089 1.106193 8.510746 9.187718 9.428800 3.517825 2.812611 4.971227 6.556539 6.314317 5.694946 1.785941 0.000000 6.243714 7.141202 10.228965 9.846280 4.527687 2.173334 3.288244 4.874486 2.866602 4.187866 5.761495 1.106183 8.511073 9.422984 9.197091 3.518820 2.810358 4.969632 6.315016 6.556791 5.695104 1.786096 1.776811 0.000000 2.330651 2.180517 3.206617 3.207449 4.822506 6.565651 6.116524 3.752762 5.818962 4.422953 5.002656 8.073119 1.111514 2.122404 2.122741 6.982915 6.498513 4.060749 4.703679 4.709630 6.102573 8.633162 8.485766 8.483522 0.000000 1.3820334 0.2564322 0.2552534 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= 164 164 164 164 165 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 6105 NPrTT= 31720 LenC2= 5474 LenP2D= 18457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.11D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -642.941406871260 -642.706087724188 0.235319147072 -643.115318171485 -0.409230447297 -643.179579704164 -0.064261532679 -643.192239958267 -0.012660254102 -643.197259616250 -0.005019657983 -643.197795180098 -0.000535563848 -643.197836421962 -0.000041241863 -643.197841478883 -0.000005056922 -643.197832945459 0.000008533425 -643.197832321157 0.000000624301 -643.197833125879 -0.000000804722 -643.197833116191 0.000000009689 -643.197833146409 -0.000000030219 -643.197833148360 -0.000000001950 -643.197833148513 -0.000000000153 -643.197833148526 -0.000000000013 -643.197833148519 0.000000000007 -643.197833149 18 6.407298529508e+02 -3.181747720191e+03 1.054760653251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.63186744e+00 7.44343480e-01 -3.06999969e-02 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.028618407 0.045297667 0.013415935 0.020151676 -0.043598802 -0.013757363 0.030414352 -0.052953876 0.061880811 0.046150974 -0.002850767 -0.073620457 0.001177694 -0.007323266 -0.002576468 -0.007382275 0.003336290 0.000374862 0.004047593 -0.001590437 -0.000103606 0.005524617 0.007319734 0.003349407 -0.005082341 0.002829959 0.000461449 0.007599234 0.005608680 0.002948294 0.012283860 -0.013590125 -0.003595940 -0.013093718 -0.001514135 -0.002082154 0.004600781 0.016894289 0.006768565 -0.026222331 0.050109603 -0.055744931 -0.040594804 0.004311313 0.068115358 -0.001237519 -0.003385860 -0.001399530 -0.003104383 0.003547996 0.000948697 0.003045914 -0.000974071 -0.000005159 0.001875890 0.000345473 0.001149386 0.002052319 0.000839685 -0.000273786 -0.006422510 -0.000847825 -0.001069568 0.000683975 -0.003311236 -0.001140687 -0.001857681 0.001580066 0.003075971 -0.001284461 0.003339776 -0.001617340 -0.004708448 -0.013420130 -0.005501744 0.073620457 0.021573398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -643.210676000780 -643.211341587787 -0.000665587007 -643.211322577520 0.000019010267 -643.211353437589 -0.000030860069 -643.211360182587 -0.000006744998 -643.211340901092 0.000019281495 -643.211340475051 0.000000426042 -643.211341029897 -0.000000554847 -643.211341033025 -0.000000003128 -643.211341083098 -0.000000050074 -643.211341085299 -0.000000002201 -643.211341085321 -0.000000000021 -643.211341085318 0.000000000003 -643.211341085 13 6.399621289272e+02 -3.161507876706e+03 1.045128363448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.076680 -14.075654 -14.042582 -14.042576 -10.024801 -9.975359 -9.975321 -9.962541 -9.950155 -9.948324 -9.934160 -9.927539 -9.926772 -9.913986 -9.902367 -0.977208 -0.868031 -0.858103 -0.816227 -0.780236 -0.732785 -0.721798 -0.670480 -0.642355 -0.597437 -0.566825 -0.549636 -0.531105 -0.496541 -0.482361 -0.451943 -0.428107 -0.406201 -0.405712 -0.391361 -0.388405 -0.377574 -0.367517 -0.355985 -0.353033 -0.336349 -0.333002 -0.331768 -0.327895 -0.325020 -0.318594 -0.317815 -0.312190 -0.309378 -0.247737 -0.240378 -0.212953 -0.133561 -0.067449 -0.059678 -0.047812 -0.041986 -0.022720 -0.007726 0.050541 0.072326 0.077053 0.078530 0.096610 0.114111 0.119680 0.122228 0.129506 0.132822 0.141500 0.151101 0.152655 0.155464 0.165400 0.175866 0.178184 0.191007 0.192908 0.215213 0.226770 0.232394 0.246075 0.246736 0.254912 0.277156 0.278150 0.284746 0.291572 0.305919 0.309539 0.313204 0.336201 0.336589 0.339027 0.349663 0.351510 0.363799 0.368605 0.374447 0.390922 0.393233 0.396499 0.403573 0.407611 0.421279 0.433601 0.447427 0.453914 0.459870 0.478483 0.494925 0.496783 0.527440 0.554906 0.558622 0.587115 0.600983 0.608543 0.617586 0.623679 0.626410 0.646012 0.667404 0.683655 0.690578 0.728578 0.756147 0.783878 0.787957 0.840822 0.865051 0.877844 0.886234 0.924593 0.947804 0.954389 0.988028 0.988715 1.013521 1.030949 1.043863 1.065899 1.096007 1.109174 1.137858 1.146413 1.237777 1.260944 1.278923 1.282705 1.311318 1.343961 1.360881 1.421610 1.489092 22.271456 22.359119 22.517002 22.540579 22.555975 22.586900 22.609325 22.625719 22.647049 22.683091 22.761567 31.375719 31.450894 31.460135 31.532134 22.047362 22.044732 22.047874 22.047886 15.956746 15.947552 15.951513 15.954278 15.955916 15.956338 15.954103 15.954516 15.953854 15.955767 15.955353 2.092746 2.154105 2.270624 1.585301 1.698219 1.608680 1.584182 1.643829 1.456410 1.739638 1.396062 1.578053 1.534866 1.174035 1.469105 1.226786 1.406697 1.069570 1.383216 1.045088 1.263925 1.342466 1.227759 1.412430 1.363601 1.683584 1.520294 1.476425 1.628934 1.615841 1.590180 1.320180 1.662607 1.571138 1.205769 1.325406 1.969524 1.921347 1.914055 1.402813 1.784370 1.647485 1.905164 2.046979 1.838773 1.692378 1.212860 1.066794 1.181697 1.524523 1.558806 1.252037 1.092110 1.161852 1.651718 1.391345 0.821796 1.666811 1.749899 1.294890 1.093264 1.567222 1.486625 1.591376 1.510685 1.284728 1.244303 1.460421 1.183227 1.603928 1.412739 1.749864 1.542018 1.334743 1.641118 1.516534 1.929190 1.419387 2.015921 1.368398 2.208458 1.461536 1.799404 1.771166 2.169935 1.459609 2.106540 2.263092 1.412155 2.240530 1.906468 1.472633 1.533456 1.482833 2.181344 2.338275 1.579593 2.396885 2.153964 2.067676 2.505618 2.768543 2.936095 2.155349 2.233464 1.915595 1.923388 1.974096 2.030894 2.278106 2.230498 2.202543 3.668674 2.737387 3.088641 3.515047 2.985909 3.057413 2.921799 2.959736 2.932878 3.545250 2.966068 2.825409 2.847220 2.540361 2.768530 2.583711 2.843997 2.844912 2.754840 2.901303 2.844298 3.791753 3.917011 2.879399 3.232936 2.867098 3.136299 4.026306 57.412484 57.420643 57.416815 57.410999 57.407756 57.384138 57.396474 57.400890 57.385954 57.393547 57.382147 80.094069 80.060927 80.062376 80.044174 6.399621289272D+02 PT1198.500S 2017-12-21T02:47:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N N C C C C C C C C C C C H H H H H H H H H H -0.039567 -0.091178 0.051484 0.051510 0.443145 0.497627 -0.614768 -0.049036 -0.355782 -0.319609 -0.794646 -0.819021 -0.146044 -0.147842 -0.147887 0.253732 0.245821 0.255921 0.250336 0.250331 0.225025 0.233152 0.239377 0.239392 0.288526 0.00000 -9.97536 -9.97532 -9.96254 -9.95015 -9.94832 -9.93416 -9.92754 -9.92677 -9.91399 -9.90237 -0.97721 -0.86803 -0.85810 -0.81623 -0.78024 -0.73278 -0.72180 -0.67048 -0.64236 -0.59744 -0.56683 -0.54964 -0.53110 -0.49654 -0.48236 -0.45194 -0.42811 -0.40620 -0.40571 -0.39136 -0.38841 -0.37757 -0.36752 -0.35598 -0.35303 -0.33635 -0.33300 -0.33177 -0.32789 -0.32502 -0.31859 -0.31781 -0.31219 -0.30938 -0.24774 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-0.00249 -0.07411 0.02330 0.30406 0.01517 0.22551 0.98896 -0.45125 -1.06050 -0.01065 1.13643 0.36544 1.05750 0.13297 -1.04173 -0.04074 -0.13571 -0.01498 -0.00027 -0.00944 -0.11038 0.00102 0.02287 0.00486 -0.01093 0.00640 0.00348 0.00044 -0.04458 -0.08210 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15998 0.82994 0.91054 0.80975 0.93487 1.08599 0.81982 0.05982 0.17981 0.27166 1.16021 0.82982 0.91718 0.93997 0.84669 1.04890 0.86424 0.02349 0.19591 0.27404 1.16050 0.82955 0.96081 0.75875 0.83994 0.89542 0.95471 0.20490 0.19254 0.18240 1.16050 0.82955 0.96081 0.75871 0.88374 0.81799 0.98835 0.19493 0.21129 0.17360 1.17446 0.81391 0.76384 0.37990 0.92087 0.88528 0.74841 -0.10476 -0.14011 0.13275 1.17448 0.81399 0.76565 0.38618 0.90935 0.89830 0.74482 -0.11586 -0.18928 0.14299 1.17439 0.81396 0.75146 0.56975 0.90990 0.91127 0.79448 0.16555 0.23913 0.25435 1.17436 0.81393 0.76183 0.40881 0.82775 0.92083 0.83861 0.06049 0.02148 0.19908 1.17437 0.81408 0.74986 0.55986 0.92197 0.90931 0.79140 0.09028 0.12070 0.21873 1.17443 0.81398 0.76003 0.54775 0.93168 0.91075 0.75525 0.04572 0.15697 0.21834 1.17419 0.81427 0.72694 0.72432 0.93376 0.87441 0.92745 0.18404 0.17543 0.23704 1.17418 0.81432 0.72348 0.73521 0.86935 0.93935 0.92822 0.14038 0.25198 0.22668 1.17434 0.81395 0.74122 0.62496 0.83603 0.94986 0.84781 -0.01842 0.12022 0.04620 1.17461 0.81391 0.78544 0.30962 0.81290 0.83594 0.86825 0.20515 0.16807 0.15365 1.17461 0.81391 0.78539 0.31010 0.83660 0.78864 0.89179 0.18293 0.22385 0.12018 0.51568 0.24169 0.51454 0.24273 0.51133 0.23362 0.50346 0.24501 0.50346 0.24470 0.51249 0.27089 0.51084 0.25727 0.50590 0.25515 0.50592 0.25522 0.49325 0.20655 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N N C C C C C C C C C C C H H H H H H H H H H -0.062177 -0.100459 0.020513 0.020543 0.425437 0.469395 -0.584238 -0.027166 -0.350558 -0.314881 -0.771845 -0.803139 -0.136181 -0.127542 -0.127999 0.242635 0.242736 0.255045 0.251536 0.251837 0.216623 0.231882 0.238950 0.238863 0.300193 0.00000 -2.79133231e+00 6.88056584e-01 -7.98427841e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0949 1.7489 -0.2029 7.3100 -91.3415 -83.4100 -99.1991 6.4595 2.3903 7.9563 -0.0246 7.9069 -7.8823 6.4595 2.3903 7.9563 -164.0630 37.1603 -44.7135 -14.9644 45.7692 -6.9282 -39.4325 22.3345 -16.4445 15.1673 -4912.3694 -615.3369 -685.7579 220.6947 -114.1776 167.6988 32.1315 -241.2860 40.4020 -894.1338 -1113.2718 -223.7681 106.3770 -86.8502 104.0692 0 -643.2113411 9.542E-9 9.279E-5 -0.0183073,5.8785678,-5.8602605,4.8024958,1.7771627,5.9152814 C01 [X(C11H10N4)] -2.7913323 0.6880566 -0.0798428 @ -0.000069088 0.000104785 0.000037218 -0.000203952 -0.000221906 -0.000099107 0.000023435 -0.000075699 0.000080178 0.000055115 0.000026537 -0.000095251 -0.000097120 -0.000046627 -0.000027526 -0.000048534 -0.000006659 -0.000008071 0.000009162 -0.000116610 -0.000032103 0.000219033 -0.000019726 0.000011282 -0.000020179 0.000039928 0.000008924 0.000061182 0.000049017 0.000026992 -0.000053586 0.000093610 0.000011966 0.000064835 0.000015680 0.000007202 0.000464579 0.000264985 0.000126876 -0.000108238 0.000108056 -0.000103568 -0.000155902 -0.000035847 0.000117443 0.000000679 -0.000001725 -0.000004395 -0.000008842 0.000018609 0.000008822 -0.000012825 0.000010867 0.000005979 0.000015382 -0.000018469 -0.000007715 0.000011739 -0.000026569 -0.000001961 -0.000023461 -0.000046186 -0.000024570 -0.000021962 -0.000026092 -0.000016850 -0.000030603 -0.000006863 0.000025129 -0.000025233 0.000019437 -0.000017168 -0.000045616 -0.000102536 -0.000029729 188.14449999999994 AuxInfo=1/0/N:12,11,9,10,7,14,15,6,5,13,8,3,4,2,1/E:(6,7)(12,13)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.1,13.1,14.2,15.2/rA:25N2N2N1N1C3C3C3C3C3C3CCCC2C2HHHHHHHHHH/rB:s1;;;;;s5s6;s1s5;s6;s8s9;s5;s6;s2;s3s13;s4s13;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000231738 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.14449999999994 0 1 AuxInfo=1/0/N:12,11,9,10,7,14,15,6,5,13,8,3,4,2,1/E:(6,7)(12,13)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.1,13.1,14.2,15.2/rA:25N2N2N1N1C3C3C3C3C3C3CCCC2C2HHHHHHHHHH/rB:s1;;;;;s5s6;s1s5;s6;s8s9;s5;s6;s2;s3s13;s4s13;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13938.inp" -scrdir="/scratch/" chk=000231738-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231738 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 2 2 0 0 0 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 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| 0.000469 0.000102 0.046719 0.013296 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.246388e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.2060345324 170 400 170 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.14449999999994 AuxInfo=1/0/N:12,11,9,10,7,14,15,6,5,13,8,3,4,2,1/E:(6,7)(12,13)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.1,13.1,14.2,15.2/rA:25N2N2N1N1C3C3C3C3C3C3CCCC2C2HHHHHHHHHH/rB:s1;;;;;s5s6;s1s5;s6;s8s9;s5;s6;s2;s3s13;s4s13;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.301270 0.000000 4.320288 3.475300 0.000000 4.328922 3.474737 4.464928 0.000000 2.573904 2.924218 5.960560 5.959553 0.000000 4.263582 5.109159 8.081480 8.090995 2.495269 0.000000 3.799981 4.323506 7.290362 7.292022 1.416074 1.418357 0.000000 1.425716 2.340515 5.449429 5.457566 1.439288 2.849549 2.433601 0.000000 3.682869 4.786819 7.696703 7.712844 2.874877 1.421852 2.439980 2.463046 0.000000 2.364013 3.566987 6.455897 6.472439 2.482817 2.443440 2.796038 1.425960 1.400583 0.000000 3.160627 2.835115 5.515251 5.500554 1.512689 3.858155 2.526749 2.605034 4.386380 3.896647 0.000000 5.777976 6.608593 9.531285 9.541114 3.876585 1.515578 2.554316 4.365108 2.551312 3.834457 5.075361 0.000000 2.314013 1.545332 2.669325 2.669331 4.454347 6.515350 5.837563 3.671857 5.995709 4.654529 4.316860 8.029058 0.000000 3.324665 2.456677 1.191544 3.513381 5.186749 7.319974 6.562264 4.564460 6.878713 5.582931 4.846155 8.809064 1.478202 0.000000 3.330903 2.456552 3.513522 1.191540 5.186484 7.325964 6.563625 4.569974 6.888709 5.593462 4.837533 8.815138 1.478208 2.446751 0.000000 4.714550 5.037104 7.876350 7.872926 2.160482 2.169012 1.096816 3.426590 3.430070 3.892823 2.692787 2.745314 6.580588 7.218305 7.216687 0.000000 4.532872 5.720641 8.520884 8.541220 3.970535 2.185175 3.437134 3.454573 1.095660 2.169080 5.481943 2.761196 6.813140 7.708914 7.721260 4.339386 0.000000 2.486099 3.786905 6.397908 6.419991 3.455592 3.447115 3.890201 2.159305 2.182153 1.094767 4.761054 4.730638 4.546731 5.505524 5.519496 4.987015 2.523171 0.000000 3.157880 2.598417 5.430758 4.634898 2.174988 4.524187 3.273465 2.930523 4.914225 4.269989 1.104714 5.775037 3.939094 4.640432 4.141098 3.478004 5.991547 5.016002 0.000000 3.160719 2.598516 4.651242 5.410780 2.175390 4.524436 3.273137 2.932439 4.915511 4.272085 1.104668 5.774822 3.940531 4.151080 4.628661 3.476810 5.992988 5.018654 1.753052 0.000000 4.233096 3.929561 6.414912 6.396325 2.161929 4.016307 2.597964 3.501665 4.853194 4.643884 1.103278 4.973873 5.387096 5.837297 5.826690 2.291544 5.924870 5.605747 1.798877 1.798809 0.000000 6.304339 6.967165 9.854531 9.859153 4.079805 2.181122 2.664185 4.880407 3.474027 4.624061 5.017603 1.102534 8.457768 9.177084 9.180127 2.391256 3.832798 5.606551 5.750857 5.750376 4.677796 0.000000 6.244192 7.140352 9.830940 10.238673 4.527353 2.173573 3.287710 4.874794 2.867996 4.189039 5.761089 1.106193 8.510746 9.187718 9.428800 3.517825 2.812610 4.971227 6.556538 6.314317 5.694946 1.785942 0.000000 6.243713 7.141202 10.228965 9.846279 4.527687 2.173334 3.288244 4.874485 2.866602 4.187865 5.761495 1.106182 8.511073 9.422984 9.197091 3.518819 2.810358 4.969631 6.315016 6.556791 5.695103 1.786096 1.776812 0.000000 2.330651 2.180517 3.206616 3.207450 4.822506 6.565651 6.116524 3.752762 5.818961 4.422954 5.002656 8.073119 1.111515 2.122405 2.122741 6.982916 6.498513 4.060749 4.703680 4.709630 6.102574 8.633162 8.485766 8.483521 0.000000 C11H10N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.14449999999994 AuxInfo=1/0/N:12,11,9,10,7,14,15,6,5,13,8,3,4,2,1/E:(6,7)(12,13)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.1,13.1,14.2,15.2/rA:25N2N2N1N1C3C3C3C3C3C3CCCC2C2HHHHHHHHHH/rB:s1;;;;;s5s6;s1s5;s6;s8s9;s5;s6;s2;s3s13;s4s13;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3820332 0.2564322 0.2552535 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= 6105 NPrTT= 31720 LenC2= 5474 LenP2D= 18457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.11D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -642.964869351560 -642.651162720643 0.313706630917 -643.037334536908 -0.386171816265 -643.180914380232 -0.143579843325 -643.195492407332 -0.014578027100 -643.210292616062 -0.014800208730 -643.211152106555 -0.000859490493 -643.211243168185 -0.000091061630 -643.211269447273 -0.000026279088 -643.211272706067 -0.000003258794 -643.211338716847 -0.000066010780 -643.211338218709 0.000000498137 -643.211338917110 -0.000000698400 -643.211339005189 -0.000000088079 -643.211339078498 -0.000000073309 -643.211339085344 -0.000000006846 -643.211339085674 -0.000000000330 -643.211339085733 -0.000000000059 -643.211339085743 -0.000000000009 -643.211339086 19 6.399621572349e+02 -3.161507865595e+03 1.045128334742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147954. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.87D-15 1.28D-09 XBig12= 7.11D+02 1.84D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.87D-15 1.28D-09 XBig12= 2.71D+02 3.09D+00. 75 vectors produced by pass 2 Test12= 7.87D-15 1.28D-09 XBig12= 1.24D+00 1.82D-01. 75 vectors produced by pass 3 Test12= 7.87D-15 1.28D-09 XBig12= 1.46D-03 5.99D-03. 57 vectors produced by pass 4 Test12= 7.87D-15 1.28D-09 XBig12= 4.53D-07 9.05D-05. 11 vectors produced by pass 5 Test12= 7.87D-15 1.28D-09 XBig12= 2.63D-11 5.58D-07. 3 vectors produced by pass 6 Test12= 7.87D-15 1.28D-09 XBig12= 2.05D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 371 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.111 -9.274 123.106 -0.333 0.651 99.421 463.054 -36.822 245.644 -1.356 1.583 188.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1102.600S 2017-12-21T02:52:03.000+01:00 -14.07669 -14.07566 -14.04258 -14.04258 -10.02480 -9.97536 -9.97532 -9.96254 -9.95015 -9.94832 -9.93416 -9.92753 -9.92677 -9.91398 -9.90237 -0.97721 -0.86803 -0.85810 -0.81623 -0.78024 -0.73278 -0.72180 -0.67048 -0.64235 -0.59744 -0.56682 -0.54964 -0.53110 -0.49654 -0.48236 -0.45194 -0.42810 -0.40620 -0.40571 -0.39136 -0.38841 -0.37757 -0.36752 -0.35598 -0.35303 -0.33635 -0.33300 -0.33177 -0.32789 -0.32502 -0.31859 -0.31781 -0.31219 -0.30938 -0.24774 -0.24038 -0.21296 -0.13356 -0.06745 -0.05968 -0.04782 -0.04198 -0.02272 -0.00773 0.05054 0.07233 0.07706 0.07853 0.09661 0.11411 0.11967 0.12223 0.12951 0.13282 0.14150 0.15111 0.15266 0.15548 0.16540 0.17587 0.17820 0.19093 0.19290 0.21520 0.22678 0.23241 0.24609 0.24671 0.25492 0.27714 0.27819 0.28474 0.29158 0.30594 0.30955 0.31319 0.33620 0.33661 0.33902 0.34969 0.35152 0.36381 0.36866 0.37447 0.39091 0.39326 0.39654 0.40363 0.40763 0.42128 0.43360 0.44743 0.45392 0.45991 0.47846 0.49491 0.49679 0.52741 0.55490 0.55863 0.58713 0.60097 0.60853 0.61755 0.62369 0.62643 0.64610 0.66739 0.68370 0.69055 0.72856 0.75611 0.78388 0.78797 0.84082 0.86504 0.87785 0.88623 0.92460 0.94778 0.95439 0.98805 0.98872 1.01354 1.03094 1.04387 1.06591 1.09602 1.10918 1.13786 1.14642 1.23774 1.26094 1.27892 1.28271 1.31130 1.34393 1.36088 1.42159 1.48910 22.27146 22.35912 22.51701 22.54058 22.55598 22.58690 22.60933 22.62572 22.64705 22.68310 22.76157 31.37571 31.45089 31.46013 31.53212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N N C C C C C C C C C C C H H H H H H H H H H -0.062254 -0.100437 0.020490 0.020516 0.425414 0.469545 -0.584282 -0.027075 -0.350679 -0.314903 -0.771754 -0.803151 -0.136319 -0.127495 -0.127935 0.242667 0.242741 0.255062 0.251525 0.251820 0.216599 0.231883 0.238937 0.238855 0.300230 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N C C C C C C C C C C C -0.062254 -0.100437 0.020490 0.020516 0.425414 0.469545 -0.341615 -0.027075 -0.107937 -0.059840 -0.051811 -0.093476 0.163911 -0.127495 -0.127935 0.00000 2.83041681e+00 -5.08914962e-01 -2.93622255e-02 2.50110625e+02 -9.27406114e+00 1.23105902e+02 -3.33050303e-01 6.50996841e-01 9.94209828e+01 -8.1758 -3.7253 0.0004 0.0004 0.0008 3.6215 15.0001 20.3372 41.2960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6343 20.2611 41.2917 69.5539 80.1705 114.0610 185.8380 197.6186 202.6958 211.1888 271.3221 274.7499 295.0639 346.9262 363.2707 394.6314 451.5000 459.4222 508.4769 509.3749 542.4989 565.0602 576.3353 643.0622 713.7134 738.9069 759.0496 842.4439 876.8284 888.0751 918.6170 956.1154 981.0490 987.1907 1010.6948 1021.7733 1040.3431 1046.2240 1120.2973 1167.0366 1188.1886 1223.3324 1247.6151 1285.0870 1286.0182 1361.1896 1375.4583 1395.3536 1400.6956 1412.3577 1449.0858 1462.7425 1467.9904 1475.3836 1478.6281 1558.4414 1620.8519 2207.6847 2208.0790 2964.0071 2981.2588 2987.6957 3058.7012 3067.8702 3093.6413 3094.4990 3126.6836 3137.6913 3166.3600 1.1578 3.6345 7.0356 4.5517 6.4537 11.7186 1.8480 3.1210 7.3729 2.0981 4.0264 4.9088 3.1171 4.3040 8.3541 5.3435 3.1326 3.4377 7.6960 7.6022 5.1861 12.3359 3.0939 6.7438 5.6264 3.1149 5.4528 1.3667 9.1389 1.2724 3.8830 4.4551 1.3582 1.4718 3.6968 1.5285 1.6030 1.6152 1.9902 1.6359 1.6570 1.7903 2.6619 1.3539 1.6009 5.8380 4.6862 1.5871 1.4584 1.5885 1.0456 1.2636 1.0461 1.4843 1.8383 6.0045 6.3254 12.6203 12.5776 1.0806 1.0378 1.0365 1.0970 1.0951 1.1015 1.0989 1.0913 1.0889 1.0965 0.0001 0.0009 0.0071 0.0130 0.0244 0.0898 0.0376 0.0718 0.1785 0.0551 0.1746 0.2183 0.1599 0.3052 0.6495 0.4903 0.3762 0.4275 1.1723 1.1621 0.8993 2.3207 0.6055 1.6431 1.6886 1.0020 1.8510 0.5715 4.1397 0.5913 1.9306 2.3995 0.7702 0.8451 2.2249 0.9402 1.0222 1.0416 1.4717 1.3128 1.3783 1.5786 2.4412 1.3173 1.5600 6.3731 5.2236 1.8207 1.6859 1.8670 1.2936 1.5929 1.3282 1.9036 2.3680 8.5922 9.7909 36.2406 36.1308 5.5932 5.4343 5.4510 6.0466 6.0724 6.2110 6.2002 6.2858 6.3160 6.4772 0.2078 1.2318 0.0646 0.2114 4.8705 3.1108 1.3358 2.5258 5.7836 0.4814 3.0048 1.3042 1.3011 7.3702 0.0009 1.9080 6.1241 10.5470 0.5838 10.3505 1.3730 0.9780 3.5394 3.3592 1.1933 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