Gaussian 09 GINC-KIMIK2033 CBGUSER 000296330 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:14,9,10,12,13,7,5,11,6,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;s5;;s1s3s7;s6;s6;s2s7;s4s9;s4s10;s11;s5;s5;s3;s7;s7;s9;s10;s14;s14;s14;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27776.inp" -scrdir="/scratch/" chk=000296330.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 000296330 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 7 9 9 10 10 11 12 13 14 14 14 8 11 5 8 17 12 13 6 15 16 9 10 8 11 18 19 12 20 13 21 14 25 26 22 23 24 1.2204 1.2123 1.4815 1.3936 1.0301 1.3601 1.3575 1.5122 1.1138 1.121 1.402 1.3998 1.5206 1.5134 1.1151 1.1147 1.4021 1.0935 1.4054 1.0863 1.4952 1.0963 1.0962 1.1027 1.098 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 5 5 8 12 3 3 3 6 6 15 5 5 9 8 8 8 11 11 18 1 1 3 6 6 12 6 6 13 2 2 7 4 4 9 4 4 10 11 11 11 22 22 23 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 17 17 13 6 15 16 15 16 16 9 10 10 11 18 19 18 19 19 3 7 7 12 20 20 13 21 21 7 14 14 9 25 25 10 26 26 22 23 24 23 24 24 119.6161 116.1336 120.0705 117.888 111.6366 108.1091 109.1004 111.6091 109.7083 106.5135 119.8429 120.9955 119.1616 115.8997 108.4677 107.2417 108.7602 111.5731 104.227 122.3919 121.2166 116.2194 118.7065 120.274 121.0189 118.5423 121.2467 120.2107 121.6863 122.5521 115.7521 122.7852 115.964 121.2508 122.916 116.0089 121.0751 111.239 112.8087 111.3896 107.3833 106.6331 107.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 8 8 8 17 17 17 5 5 17 17 13 13 12 12 3 3 15 15 16 16 5 5 10 10 5 5 9 9 11 11 18 18 19 19 8 8 18 18 19 19 6 6 20 20 6 6 21 21 2 2 2 7 7 7 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 8 8 8 8 12 12 13 13 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 6 15 16 6 15 16 1 7 1 7 9 25 10 26 9 10 9 10 9 10 12 20 12 20 13 21 13 21 1 3 1 3 1 3 2 14 2 14 2 14 4 25 4 25 4 26 4 26 22 23 24 22 23 24 -84.5425 152.3265 36.8764 72.5138 -50.6172 -166.0673 -8.5503 176.1676 -164.6966 20.0213 0.0769 -179.9853 -0.0826 179.8703 75.6657 -104.4342 -163.217 16.6831 -45.4002 134.4999 179.7367 -0.5269 -0.1652 179.5712 -179.741 0.448 0.1598 -179.6511 138.0001 -46.6581 -99.3779 75.9639 12.6431 -172.0151 37.9998 -143.0942 -84.4677 94.4382 161.1137 -19.9804 0.0467 -179.8879 -179.6876 0.3777 -0.0356 -179.9862 179.7773 -0.1732 7.6417 128.3836 -111.1778 -171.2538 -50.512 69.9267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5448 LenP2D= 18403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.63D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00132 0.00342 0.00614 0.00643 0.01247 0.01483 0.02049 0.02062 0.02076 0.02089 0.02162 0.02277 0.02655 0.03075 0.03264 0.04043 0.04751 0.05675 0.06219 0.06534 0.07033 0.07437 0.10108 0.10898 0.13390 0.14875 0.15162 0.15953 0.15996 0.16003 0.16008 0.16009 0.16033 0.16402 0.22003 0.22103 0.22390 0.22859 0.23168 0.23696 0.24028 0.24992 0.25163 0.25380 0.29648 0.30272 0.31790 0.31965 0.32093 0.32193 0.32386 0.33020 0.33452 0.33634 0.34086 0.34102 0.34252 0.34457 0.35482 0.35928 0.41213 0.42551 0.43983 0.45121 0.45768 0.47334 0.51832 0.52497 0.76674 0.79652 0.96755 RFO step: Lambda=-2.96082947D-08. 1 2 3 0.00266618 0.00000525 0.00000000 0.00000493 0.00000002 0.00000002 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 R26 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 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.40202 2.39258 2.78752 2.59743 1.95125 2.58771 2.58038 2.88431 2.08807 2.08809 2.68162 2.67438 2.92151 2.89319 2.10034 2.08444 2.66733 2.06971 2.67393 2.07184 2.86685 2.07113 2.07152 2.07970 2.08914 2.09330 2.12400 2.10896 2.04332 2.03663 1.97584 1.89241 1.86098 1.92194 1.91574 1.89445 2.10537 2.12435 2.05347 2.07778 1.86327 1.86883 1.86540 1.92945 1.84513 2.16390 2.09047 2.02806 2.07857 2.09808 2.10651 2.08243 2.10813 2.09262 2.13483 2.11622 2.03209 2.15942 2.01706 2.10669 2.15584 2.02036 2.10699 1.92794 1.93944 1.90875 1.92282 1.90068 1.86267 -1.68247 2.46265 0.42583 1.32946 -0.80861 -2.84544 -0.01150 -3.11113 -3.02808 0.15548 -0.00279 3.13413 0.00110 -3.14073 1.17651 -1.96613 -2.98512 0.15543 -0.90048 2.24007 -3.14038 0.00949 0.00222 -3.13110 3.13884 -0.00242 -0.00376 3.13816 2.67936 -0.50232 -1.49306 1.60845 0.47670 -2.70498 0.54462 -2.60681 -1.56507 1.56668 2.71818 -0.43325 0.00113 -3.13555 3.13441 -0.00228 0.00219 -3.13916 -3.13973 0.00211 0.20185 2.34151 -1.88981 -2.93002 -0.79036 1.26151 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00007 0.00006 0.00004 -0.00002 -0.00001 0.00003 -0.00005 0.00003 -0.00003 -0.00003 0.00008 0.00000 0.00033 -0.00011 0.00001 -0.00002 0.00001 -0.00001 0.00006 0.00002 0.00002 -0.00001 0.00000 0.00004 -0.00003 0.00006 0.00011 -0.00014 0.00005 0.00000 0.00008 -0.00020 0.00017 -0.00005 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00019 -0.00006 0.00009 0.00010 0.00006 0.00011 0.00008 -0.00018 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00006 0.00020 -0.00024 0.00012 -0.00023 0.00007 0.00146 0.00161 0.00165 0.00166 0.00181 0.00184 -0.00009 -0.00011 -0.00027 -0.00028 -0.00024 0.00009 0.00018 0.00006 0.00101 0.00103 0.00077 0.00079 0.00073 0.00075 0.00000 -0.00005 -0.00002 -0.00007 -0.00005 -0.00001 -0.00003 0.00001 -0.00035 -0.00033 -0.00039 -0.00037 -0.00044 -0.00042 0.00087 0.00104 0.00105 0.00121 0.00088 0.00105 0.00016 -0.00018 0.00021 -0.00013 -0.00005 0.00007 -0.00009 0.00003 0.00220 0.00254 0.00260 0.00204 0.00238 0.00244 0.00000 0.00000 0.00002 -0.00005 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00011 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00004 0.00000 -0.00005 0.00009 -0.00005 0.00000 0.00009 -0.00002 0.00004 -0.00004 -0.00010 0.00002 0.00007 -0.00007 0.00000 0.00006 0.00009 0.00004 -0.00007 -0.00012 0.00000 -0.00007 -0.00001 0.00007 0.00000 -0.00003 0.00003 0.00001 0.00002 -0.00002 0.00007 -0.00005 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00005 -0.00013 0.00010 -0.00006 0.00004 0.00101 0.00101 0.00097 0.00091 0.00091 0.00088 0.00008 0.00016 0.00016 0.00024 0.00047 0.00000 -0.00052 0.00015 0.00020 0.00013 0.00021 0.00014 0.00016 0.00009 0.00000 0.00002 0.00006 0.00008 -0.00005 -0.00007 -0.00011 -0.00013 0.00029 0.00022 0.00031 0.00024 0.00037 0.00030 -0.00065 -0.00057 -0.00075 -0.00066 -0.00065 -0.00057 -0.00025 0.00023 -0.00027 0.00022 0.00036 -0.00034 0.00037 -0.00033 0.00141 0.00157 0.00157 0.00132 0.00148 0.00149 -0.00007 0.00006 0.00007 -0.00006 0.00001 0.00004 -0.00004 0.00003 -0.00002 -0.00002 0.00006 0.00000 0.00022 -0.00008 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00005 0.00000 0.00000 0.00002 -0.00007 0.00006 0.00006 -0.00004 0.00000 0.00000 0.00017 -0.00022 0.00021 -0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00005 -0.00010 -0.00002 0.00002 -0.00001 0.00006 0.00004 0.00007 -0.00011 -0.00003 -0.00004 0.00007 0.00001 0.00002 -0.00003 0.00006 -0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00005 -0.00005 0.00005 0.00026 -0.00037 0.00022 -0.00029 0.00011 0.00247 0.00262 0.00262 0.00257 0.00272 0.00272 -0.00001 0.00005 -0.00010 -0.00005 0.00023 0.00009 -0.00034 0.00022 0.00120 0.00116 0.00098 0.00094 0.00088 0.00084 0.00000 -0.00003 0.00004 0.00002 -0.00010 -0.00008 -0.00014 -0.00012 -0.00005 -0.00011 -0.00007 -0.00013 -0.00006 -0.00012 0.00022 0.00047 0.00030 0.00055 0.00023 0.00048 -0.00009 0.00006 -0.00006 0.00008 0.00031 -0.00027 0.00028 -0.00029 0.00361 0.00411 0.00417 0.00336 0.00386 0.00393 2.40195 2.39264 2.78758 2.59736 1.95126 2.58775 2.58035 2.88433 2.08805 2.08808 2.68168 2.67439 2.92173 2.89311 2.10035 2.08443 2.66732 2.06971 2.67396 2.07185 2.86689 2.07112 2.07152 2.07972 2.08907 2.09336 2.12406 2.10892 2.04332 2.03663 1.97601 1.89219 1.86119 1.92186 1.91565 1.89446 2.10545 2.12427 2.05347 2.07783 1.86317 1.86882 1.86542 1.92943 1.84518 2.16394 2.09054 2.02795 2.07854 2.09804 2.10658 2.08244 2.10816 2.09259 2.13489 2.11619 2.03207 2.15944 2.01706 2.10667 2.15584 2.02041 2.10694 1.92799 1.93970 1.90839 1.92304 1.90039 1.86279 -1.67999 2.46527 0.42845 1.33203 -0.80589 -2.84272 -0.01151 -3.11108 -3.02818 0.15543 -0.00256 3.13422 0.00076 -3.14051 1.17771 -1.96497 -2.98414 0.15637 -0.89960 2.24091 -3.14038 0.00947 0.00226 -3.13108 3.13874 -0.00250 -0.00390 3.13803 2.67931 -0.50243 -1.49313 1.60832 0.47664 -2.70509 0.54484 -2.60634 -1.56477 1.56723 2.71841 -0.43277 0.00104 -3.13549 3.13434 -0.00219 0.00249 -3.13943 -3.13944 0.00182 0.20546 2.34561 -1.88563 -2.92666 -0.78650 1.26544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.009953 0.002666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.377722e-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 R26 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 7 9 9 10 10 11 12 13 14 14 14 8 11 5 8 17 12 13 6 15 16 9 10 8 11 18 19 12 20 13 21 14 25 26 22 23 24 1.2711 1.2661 1.4751 1.3745 1.0326 1.3694 1.3655 1.5263 1.105 1.105 1.4191 1.4152 1.546 1.531 1.1115 1.103 1.4115 1.0952 1.415 1.0964 1.5171 1.096 1.0962 1.1005 1.1055 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 5 8 12 3 3 3 6 6 15 5 5 9 8 8 8 11 11 18 1 1 3 6 6 12 6 6 13 2 2 7 4 4 9 4 4 10 11 11 11 22 22 23 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 17 17 13 6 15 16 15 16 16 9 10 10 11 18 19 18 19 19 3 7 7 12 20 20 13 21 21 7 14 14 9 25 25 10 26 26 22 23 24 23 24 24 121.6963 120.8346 117.0737 116.6905 113.2071 108.427 106.6261 110.1192 109.7636 108.5442 120.6287 121.7161 117.6552 119.048 106.7576 107.0764 106.8797 110.5491 105.718 123.9826 119.7749 116.1993 119.0931 120.2111 120.6941 119.3146 120.7871 119.8983 122.3168 121.2503 116.4304 123.7255 115.5692 120.7047 123.5206 115.7578 120.7215 110.4628 111.1218 109.3636 110.1695 108.9012 106.7233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 8 8 8 17 17 17 5 5 17 17 13 13 12 12 3 3 15 15 16 16 5 5 10 10 5 5 9 9 11 11 18 18 19 19 8 8 18 18 19 19 6 6 20 20 6 6 21 21 2 2 2 7 7 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 5 5 5 5 5 5 8 8 8 8 12 12 13 13 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 6 15 16 6 15 16 1 7 1 7 9 25 10 26 9 10 9 10 9 10 12 20 12 20 13 21 13 21 1 3 1 3 1 3 2 14 2 14 2 14 4 25 4 25 4 26 4 26 22 23 24 22 23 -96.3984 141.0994 24.398 76.1722 -46.33 -163.0314 -0.6589 -178.2546 -173.496 8.9083 -0.1596 179.5722 0.0632 -179.9505 67.4088 -112.6508 -171.0348 8.9055 -51.5938 128.3465 -179.9304 0.5439 0.1269 -179.3988 179.8425 -0.1389 -0.2155 179.8031 153.5161 -28.7807 -85.5458 92.1574 27.3131 -154.9837 31.2044 -149.3593 -89.672 89.7642 155.7403 -24.8234 0.0649 -179.6538 179.5882 -0.1305 0.1252 -179.8605 -179.8932 0.1211 11.5649 134.1584 -108.2779 -167.8778 -45.2844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:14,9,10,12,13,7,5,11,6,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;s5;;s1s3s7;s6;s6;s2s7;s4s9;s4s10;s11;s5;s5;s3;s7;s7;s9;s10;s14;s14;s14;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.092231 0.000000 2.292082 2.760266 0.000000 5.567733 6.043264 5.063313 0.000000 2.796698 4.047811 1.481527 4.325513 0.000000 3.423314 4.375071 2.476670 2.813354 1.512223 0.000000 2.392711 2.384852 2.475238 6.608697 3.853855 4.549016 0.000000 1.220382 2.938051 1.393601 5.551234 2.485497 3.249730 1.520593 0.000000 3.198891 4.841836 3.184709 2.425145 2.522364 1.401962 4.657095 3.394277 0.000000 4.780304 4.848897 3.447437 2.427244 2.535034 1.399788 5.585537 4.442370 2.416073 0.000000 3.601948 1.212286 2.984173 6.492183 4.386992 4.795081 1.513426 2.571589 4.994015 5.532690 0.000000 4.469292 5.658479 4.449957 1.360147 3.802166 2.412436 5.763755 4.655211 1.402131 2.757532 5.873636 0.000000 5.669786 5.665179 4.636164 1.357541 3.811560 2.411312 6.511587 5.440516 2.754453 1.405381 6.322623 2.328145 0.000000 4.649338 2.378174 4.442193 7.394068 5.809687 6.067340 2.547992 3.824097 6.055497 6.771919 1.495163 6.756236 7.383243 0.000000 3.782377 4.461933 2.112209 4.853187 1.113846 2.183597 4.565101 3.345575 3.439079 2.668052 4.988941 4.583992 4.060543 6.465110 0.000000 2.488525 4.858909 2.130381 4.814221 1.121018 2.164918 4.126202 2.640704 2.736353 3.338656 4.974961 4.083430 4.495825 6.346596 1.790856 0.000000 3.193805 2.042451 1.030103 5.226309 2.144865 2.874750 2.652333 2.107569 3.729411 3.485331 2.638202 4.825041 4.647185 4.115469 2.436946 3.029613 0.000000 2.974804 2.874596 2.870217 7.512688 4.258818 5.223844 1.115133 2.151742 5.506386 6.234418 2.149306 6.701460 7.291722 3.083398 4.779039 4.456742 2.995899 0.000000 2.494415 3.273602 3.378976 7.027176 4.613112 5.185721 1.114749 2.135350 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6.815073 6.484751 4.608120 3.674076 2.657905 5.514779 7.326506 1.767324 1.768470 0.000000 4.842284 6.314171 5.240385 2.087477 4.701089 3.418714 6.218048 5.198842 2.182382 3.853161 6.371398 1.096311 3.301926 7.080240 5.565340 4.836013 5.672626 7.212930 6.309780 2.534412 4.938391 7.555100 7.961429 6.552136 0.000000 6.724700 6.322743 5.520177 2.085620 4.713536 3.416512 7.420954 6.418803 3.850042 2.183401 7.097078 3.302668 1.096232 8.122032 4.781339 5.450838 5.398338 8.171976 8.084884 4.943057 2.517838 8.198094 9.129539 8.077835 4.167849 0.000000 1.1523643 0.3782664 0.3520763 -10.01067 -9.94459 -9.93357 -9.93151 -9.92819 -9.92803 -9.91419 -9.91363 -9.90682 -1.01008 -0.98177 -0.86572 -0.84726 -0.74975 -0.73104 -0.69387 -0.68407 -0.63969 -0.57436 -0.55517 -0.53176 -0.51805 -0.47487 -0.45879 -0.44812 -0.44604 -0.43248 -0.41998 -0.41461 -0.40446 -0.38765 -0.37458 -0.36960 -0.36097 -0.35875 -0.35456 -0.34629 -0.34238 -0.32829 -0.31414 -0.25808 -0.24058 -0.23380 -0.22556 -0.21502 -0.19384 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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 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 -18.78344 -18.74417 -14.02391 -13.99273 -10.01627 -10.01067 -9.94459 -9.93357 -9.93151 -9.92819 -9.92803 -9.91419 -9.91363 -9.90682 -1.01008 -0.98177 -0.86572 -0.84726 -0.74975 -0.73104 -0.69387 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-608.8869 -230.0066 -15.6930 -54.4560 -35.2215 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 0 180.11919999999992 AuxInfo=1/0/N:14,9,10,12,13,7,5,11,6,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;s5;;s1s3s7;s6;s6;s2s7;s4s9;s4s10;s11;s5;s5;s3;s7;s7;s9;s10;s14;s14;s14;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.289102 0.000000 2.336233 2.748531 0.000000 5.944521 6.566047 5.149135 0.000000 2.867091 4.072229 1.475091 4.389822 0.000000 3.650326 4.631751 2.505974 2.863550 1.526309 0.000000 2.440797 2.453479 2.481063 6.951292 3.873051 4.718154 0.000000 1.271092 3.041466 1.374498 5.832557 2.489120 3.396189 1.545995 0.000000 3.507752 5.120497 3.173190 2.452290 2.559349 1.419051 4.834771 3.565530 0.000000 5.041427 5.255833 3.560330 2.449633 2.569751 1.415223 5.857549 4.656409 2.425044 0.000000 3.765880 1.266100 2.967634 7.008932 4.421657 5.049775 1.531011 2.651903 5.273417 5.926545 0.000000 4.828953 6.068258 4.471289 1.369356 3.846763 2.440047 6.028350 4.886308 1.411492 2.762309 6.285116 0.000000 5.995310 6.180301 4.746338 1.365480 3.857755 2.442522 6.846433 5.702745 2.766758 1.414982 6.822869 2.327965 0.000000 4.877686 2.428457 4.445239 8.024834 5.882377 6.375411 2.590978 3.946509 6.407745 7.227138 1.517069 7.272989 7.977680 0.000000 3.793744 4.359975 2.104101 4.886687 1.104957 2.170433 4.521330 3.295412 3.461769 2.661264 4.919895 4.607243 4.069185 6.424897 0.000000 2.449501 4.828670 2.080765 4.873118 1.104971 2.165905 4.071398 2.559446 2.806135 3.327838 4.947144 4.150592 4.509837 6.370388 1.794018 0.000000 3.226373 1.911268 1.032558 5.411381 2.191677 2.991584 2.575909 2.060904 3.763671 3.739203 2.503912 4.907271 4.892319 3.990318 2.478094 3.014547 0.000000 2.899284 2.943964 2.978187 7.845237 4.311057 5.403299 1.111451 2.148553 5.678636 6.521712 2.137174 6.949764 7.629948 3.059516 4.781817 4.399994 3.054278 0.000000 2.552909 3.310743 3.335231 7.292275 4.606958 5.294155 1.103037 2.146694 5.125704 6.517017 2.178585 6.236884 7.381183 2.662954 5.389324 4.658514 3.557392 1.765292 0.000000 2.709591 5.101217 3.099964 3.433198 2.772182 2.185723 4.309544 3.053149 1.095245 3.426563 4.990944 2.184061 3.861465 6.052311 3.830196 2.712934 3.848137 5.152234 4.421955 0.000000 5.564613 5.345693 3.788657 3.425996 2.801574 2.189351 6.186531 5.049373 3.431937 1.096369 6.171166 3.857796 2.179626 7.530820 2.438913 3.632159 3.811971 6.715968 6.978464 4.354153 0.000000 5.820518 2.567990 5.045605 8.394324 6.452853 6.880166 3.518557 4.786476 7.015773 7.559353 2.163338 7.790059 8.264894 1.100530 6.878243 7.069654 4.400942 3.906565 3.738067 6.797761 7.774565 0.000000 5.096099 3.225971 4.992525 8.925578 6.456104 7.112118 2.774446 4.294226 7.136432 8.059860 2.175414 8.090187 8.885399 1.105526 6.990506 6.808293 4.645584 2.911249 2.659149 6.662581 8.344293 1.808967 0.000000 4.891286 3.070968 4.744870 7.721099 6.095458 6.376536 2.946689 4.133439 6.171200 7.264387 2.154746 6.901458 7.857841 1.107725 6.779698 6.543033 4.420473 3.655885 2.687336 5.756915 7.714825 1.796673 1.775954 0.000000 5.204331 6.709530 5.234104 2.090893 4.740538 3.441528 6.465626 5.415543 2.184795 3.857794 6.771741 1.095992 3.302815 7.604480 5.589676 4.912488 5.707739 7.437117 6.494184 2.530194 4.952749 8.169161 8.390481 7.087491 0.000000 7.048208 6.884263 5.647441 2.089772 4.753845 3.442988 7.785213 6.691296 3.862531 2.188295 7.642254 3.305118 1.096199 8.774275 4.780067 5.448988 5.679551 8.544209 8.368573 4.956866 2.521504 8.960213 9.720283 8.685521 4.173082 0.000000 1.2030217 0.3356173 0.3154028 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5366 LenP2D= 18102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.60D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.110581371677 -647.050341108622 0.060240263055 -647.287152731644 -0.236811623022 -647.299642352347 -0.012489620703 -647.374799527797 -0.075157175449 -647.381199346467 -0.006399818670 -647.382143972764 -0.000944626297 -647.382244588232 -0.000100615467 -647.382248126956 -0.000003538725 -647.382237174964 0.000010951993 -647.382237221551 -0.000000046588 -647.382237422479 -0.000000200928 -647.382237522844 -0.000000100365 -647.382237537300 -0.000000014456 -647.382237538122 -0.000000000822 -647.382237538196 -0.000000000075 -647.382237538194 0.000000000003 -647.382237538214 -0.000000000020 -647.382237538 18 6.448994330178e+02 -3.207751212594e+03 1.066898431614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54977896e+00 -4.52403998e-01 -7.74630328e-01 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013327287 -0.014919723 0.067252782 0.049105301 0.006982663 -0.059861875 0.004511804 0.000635873 0.001235207 0.007516420 0.009695917 0.002265295 -0.001560461 -0.016027821 0.001980821 -0.003795935 -0.012597250 -0.003959091 -0.014970904 -0.005716444 0.012550162 -0.003114933 0.003665294 -0.063612798 -0.003828538 0.002573537 0.011463886 0.004733739 0.003896453 -0.003050660 -0.043125419 -0.007326199 0.045882633 0.000296099 0.003394597 0.003120635 0.003738184 0.003389046 -0.003048938 -0.010085655 0.017940874 -0.004907929 -0.001653053 0.004776771 0.002880335 -0.003973914 0.007291681 -0.007311926 -0.007186909 0.000326246 0.003724060 0.003059462 0.002542977 -0.002029914 0.004754117 0.000378045 -0.005920042 0.000415654 -0.000593494 0.000518135 0.000822339 -0.003310319 -0.005510015 0.002255316 -0.001152058 -0.001524657 -0.002954380 -0.004980073 0.002915416 0.001351506 -0.000779759 0.005002346 0.000169091 -0.000212024 -0.000161998 0.000193781 0.000125187 0.000108131 0.067252782 0.016495362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -647.394532445200 -647.394544601498 -0.000012156298 -647.394544480416 0.000000121082 -647.394544638132 -0.000000157716 -647.394544649467 -0.000000011335 -647.394544651788 -0.000000002321 -647.394544651836 -0.000000000048 -647.394544651850 -0.000000000014 -647.394544651848 0.000000000002 -647.394544652 9 6.443171137680e+02 -3.170412877746e+03 1.048547689958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -18.789473 -18.740222 -14.029222 -13.997343 -10.025466 -10.012620 -9.947673 -9.936681 -9.936315 -9.934800 -9.934631 -9.923266 -9.918519 -9.912986 -0.984930 -0.952505 -0.862845 -0.849857 -0.748921 -0.731629 -0.691930 -0.684943 -0.645384 -0.572782 -0.557415 -0.533941 -0.520528 -0.476275 -0.455475 -0.449103 -0.442585 -0.433231 -0.420855 -0.413907 -0.402256 -0.387018 -0.380348 -0.371235 -0.364108 -0.359622 -0.353346 -0.344397 -0.336950 -0.321997 -0.315319 -0.257128 -0.240743 -0.236729 -0.224713 -0.212390 -0.199500 -0.094721 -0.063717 -0.050308 -0.030599 0.063276 0.076065 0.085243 0.091296 0.099676 0.105367 0.114185 0.116610 0.136456 0.138929 0.140740 0.145912 0.148679 0.158229 0.159581 0.169962 0.176084 0.191142 0.203677 0.210465 0.222429 0.237720 0.254194 0.256813 0.264840 0.269069 0.279230 0.282162 0.289259 0.303522 0.312779 0.318816 0.324736 0.330601 0.334529 0.356652 0.361704 0.368722 0.373161 0.383324 0.394669 0.404218 0.416912 0.424711 0.433783 0.441029 0.447879 0.455507 0.469576 0.499710 0.502561 0.511365 0.561758 0.587122 0.598520 0.611969 0.619854 0.627559 0.636466 0.654747 0.666185 0.696438 0.713264 0.740504 0.763870 0.781370 0.795578 0.836154 0.843824 0.855543 0.868354 0.898750 0.907854 0.937837 0.950381 0.971977 0.975107 0.988227 1.024235 1.034618 1.047717 1.088266 1.101995 1.129513 1.163840 1.181919 1.204520 1.255263 1.295460 1.322610 1.366123 1.460055 1.481037 1.594372 1.705655 22.316850 22.358964 22.457325 22.510195 22.544286 22.590238 22.610964 22.620908 22.664057 22.716160 31.487336 31.509100 41.489251 41.562735 29.117166 29.117639 22.045054 22.046827 15.958046 15.958361 15.957556 15.955765 15.954056 15.955509 15.955947 15.954687 15.954287 15.953825 2.611909 2.468099 1.829258 2.108487 1.673106 1.586944 1.657720 1.485899 1.603636 1.546327 1.648795 1.606376 1.601576 1.263035 1.306613 1.203088 1.272911 1.496814 1.322969 1.553653 1.205792 1.326619 1.308608 1.488481 1.503568 1.376270 1.665632 1.622619 1.777342 1.615068 1.417517 1.390519 1.197904 2.307803 2.002489 2.329976 1.890410 2.034621 1.676644 1.417658 2.095410 1.346759 1.671394 1.267257 1.333687 1.226611 1.274543 1.308381 1.540735 1.375628 1.228818 1.302489 1.220089 1.313227 1.355850 1.311898 1.460332 1.359222 1.172470 1.355229 1.044808 1.454507 1.543647 1.379297 1.652908 1.366985 1.223276 1.227172 1.180538 1.742187 1.771641 1.957975 1.720832 1.619227 1.814708 1.609060 1.794208 1.721159 1.844258 2.499231 2.267868 2.293035 1.679792 2.293201 2.321201 2.288453 1.888255 2.066700 1.616963 3.126876 2.752396 2.463112 2.532272 2.242761 2.872747 2.335781 2.257258 2.736892 2.043825 2.487469 2.239637 2.055903 2.229437 2.425517 2.416555 2.242997 2.584886 2.638615 2.744212 2.778363 2.649502 2.871242 2.804553 2.726823 2.860792 2.855002 2.892502 2.878419 2.926070 3.026112 2.594711 2.556885 2.688096 2.719802 2.763406 2.655624 2.683932 2.698553 2.934771 2.979125 2.774064 2.791154 3.613877 3.551762 5.098563 5.151536 57.410061 57.413376 57.402435 57.406767 57.406984 57.381406 57.389432 57.392127 57.396760 57.384335 80.074362 80.070219 105.846578 105.844111 6.443171137680D+02 PT2326.900S 2018-04-17T16:47:19.000+02:00 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 26 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.243271 -0.202209 -0.345591 -0.001088 -0.567770 0.504321 -0.632952 0.242913 -0.310070 -0.357635 0.271320 -0.350030 -0.329349 -0.792964 0.225623 0.254487 0.344390 0.269454 0.257653 0.284154 0.237382 0.260087 0.248211 0.254143 0.240345 0.238444 0.00000 -10.01262 -9.94767 -9.93668 -9.93631 -9.93480 -9.93463 -9.92327 -9.91852 -9.91299 -0.98493 -0.95250 -0.86285 -0.84986 -0.74892 -0.73163 -0.69193 -0.68494 -0.64538 -0.57278 -0.55742 -0.53394 -0.52053 -0.47627 -0.45547 -0.44910 -0.44258 -0.43323 -0.42085 -0.41391 -0.40226 -0.38702 -0.38035 -0.37124 -0.36411 -0.35962 -0.35335 -0.34440 -0.33695 -0.32200 -0.31532 -0.25713 -0.24074 -0.23673 -0.22471 -0.21239 -0.19950 -0.09472 -0.06372 -0.05031 -0.03060 0.06328 0.07606 0.08524 0.09130 0.09968 0.10537 0.11418 0.11661 0.13646 0.13893 0.14074 0.14591 0.14868 0.15823 0.15958 0.16996 0.17608 0.19114 0.20368 0.21047 0.22243 0.23772 0.25419 0.25681 0.26484 0.26907 0.27923 0.28216 0.28926 0.30352 0.31278 0.31882 0.32474 0.33060 0.33453 0.35665 0.36170 0.36872 0.37316 0.38332 0.39467 0.40422 0.41691 0.42471 0.43378 0.44103 0.44788 0.45551 0.46958 0.49971 0.50256 0.51137 0.56176 0.58712 0.59852 0.61197 0.61985 0.62756 0.63647 0.65475 0.66619 0.69644 0.71326 0.74050 0.76387 0.78137 0.79558 0.83615 0.84382 0.85554 0.86835 0.89875 0.90785 0.93784 0.95038 0.97198 0.97511 0.98823 1.02423 1.03462 1.04772 1.08827 1.10199 1.12951 1.16384 1.18192 1.20452 1.25526 1.29546 1.32261 1.36612 1.46005 1.48104 1.59437 1.70566 22.31685 22.35896 22.45733 22.51019 22.54429 22.59024 22.61096 22.62091 22.66406 22.71616 31.48734 31.50910 41.48925 41.56273 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|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|26 H 1S|2S 1.13252 0.85919 0.97109 0.86549 1.27795 1.05215 1.04735 0.44141 0.37316 0.26085 1.13254 0.85918 0.97418 0.87550 1.10827 1.19414 1.06747 0.32404 0.42246 0.28753 1.15919 0.83111 0.82770 0.70650 0.96253 1.11796 1.02592 0.12358 0.42146 0.17538 1.15982 0.83031 0.89538 0.74412 0.98472 1.00021 0.92249 0.20737 0.28524 -0.02102 1.17426 0.81421 0.72712 0.71866 0.77980 0.90505 0.97382 0.04959 0.14105 0.26061 1.17446 0.81404 0.76447 0.35355 0.84887 0.82548 0.89203 -0.03586 0.00489 -0.15095 1.17422 0.81411 0.72580 0.69188 0.89197 0.89754 0.91702 0.16968 0.14900 0.17695 1.17455 0.81418 0.79042 0.24105 0.87348 0.76503 0.83955 0.07630 0.14293 0.05213 1.17438 0.81402 0.75355 0.56213 0.87596 0.84197 0.90140 0.17572 0.09336 0.11479 1.17439 0.81406 0.75252 0.55110 0.86055 0.84936 0.90797 0.08379 0.15844 0.20633 1.17473 0.81393 0.79940 0.34022 0.80864 0.81350 0.79642 0.04301 0.07687 0.05458 1.17444 0.81416 0.76782 0.50285 0.82579 0.84644 0.90550 0.15570 0.19714 0.14946 1.17444 0.81419 0.76943 0.49028 0.88053 0.83183 0.86506 0.18827 0.18463 0.12391 1.17420 0.81430 0.72833 0.71891 0.88816 0.90429 0.94753 0.16172 0.17765 0.24793 0.51362 0.26065 0.50472 0.23491 0.47207 0.17338 0.49748 0.23100 0.50445 0.23174 0.51015 0.22103 0.51388 0.25526 0.50472 0.23279 0.50424 0.25247 0.50010 0.24852 0.51639 0.24399 0.51637 0.24475 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 26 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.281157 -0.245303 -0.351328 -0.008633 -0.544166 0.509026 -0.608166 0.230368 -0.307270 -0.358510 0.278690 -0.339295 -0.322564 -0.763007 0.225726 0.260370 0.354547 0.271520 0.263816 0.268817 0.230860 0.262485 0.243297 0.251376 0.239622 0.238881 0.00000 -1.65594710e+00 -2.22876080e-01 -8.35656223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2090 -0.5665 -2.1240 4.7485 -72.6684 -86.7088 -86.4043 -10.4763 -4.3615 7.5237 9.2588 -4.7817 -4.4771 -10.4763 -4.3615 7.5237 -120.1053 31.8380 46.1730 -12.9351 -3.5067 -21.0765 31.2333 19.5709 -0.2708 -11.5778 -3377.2464 -727.1271 -651.7879 -237.4537 -285.8393 -177.4932 35.1604 -219.6517 62.4272 -749.8999 -694.5381 -230.7162 -15.0915 -59.4628 -46.2765 0 -647.3945447 4.21E-9 1.236E-5 6.8836824,-3.5550618,-3.3286206,-7.7888942,-3.2426777,5.5937048 C01 [X(C10H12N2O2)] -1.6559471 -0.2228761 -0.8356562 @ 0.000002855 0.000004352 -0.000027844 0.000000445 0.000025610 -0.000015206 -0.000001508 -0.000027292 0.000019466 0.000013077 -0.000007854 0.000003727 -0.000010853 0.000008727 -0.000003924 -0.000006882 -0.000007425 0.000025511 0.000001319 -0.000019413 0.000008556 0.000022901 0.000005094 0.000004848 0.000014599 0.000014799 0.000013178 0.000004756 -0.000008052 0.000004333 -0.000008387 -0.000018793 0.000008911 -0.000009867 -0.000020684 0.000000003 -0.000022251 0.000026713 -0.000004857 -0.000029339 0.000022094 -0.000003957 0.000002903 0.000020412 -0.000010815 0.000015486 -0.000010078 -0.000001404 -0.000010498 0.000006816 -0.000019451 -0.000001749 0.000001612 -0.000014302 -0.000001931 0.000006384 -0.000008604 -0.000001852 -0.000008689 -0.000004664 0.000003733 0.000008951 0.000000489 0.000001791 -0.000003647 0.000008025 0.000011933 -0.000006047 0.000005157 0.000009592 -0.000004798 0.000000834 -0.000005853 -0.000004609 0.000005945 0.000005582 -0.000004185 0.000006044 180.11919999999992 AuxInfo=1/0/N:14,9,10,12,13,7,5,11,6,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;s5;;s1s3s7;s6;s6;s2s7;s4s9;s4s10;s11;s5;s5;s3;s7;s7;s9;s10;s14;s14;s14;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000296330 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,9,10,12,13,7,5,11,6,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;s5;;s1s3s7;s6;s6;s2s7;s4s9;s4s10;s11;s5;s5;s3;s7;s7;s9;s10;s14;s14;s14;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28619.inp" -scrdir="/scratch/" chk=000296330-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 000296330 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000046 0.042600 0.017303 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.453116e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 830.1535536511 164 384 164 51 51 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 26 26 26 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 0 180.11919999999992 AuxInfo=1/0/N:14,9,10,12,13,7,5,11,6,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;s5;;s1s3s7;s6;s6;s2s7;s4s9;s4s10;s11;s5;s5;s3;s7;s7;s9;s10;s14;s14;s14;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.289102 0.000000 2.336233 2.748530 0.000000 5.944521 6.566047 5.149135 0.000000 2.867091 4.072229 1.475092 4.389822 0.000000 3.650326 4.631751 2.505974 2.863549 1.526310 0.000000 2.440797 2.453479 2.481063 6.951292 3.873051 4.718154 0.000000 1.271092 3.041466 1.374498 5.832556 2.489119 3.396188 1.545996 0.000000 3.507752 5.120496 3.173190 2.452290 2.559349 1.419051 4.834771 3.565529 0.000000 5.041427 5.255834 3.560331 2.449632 2.569751 1.415223 5.857550 4.656409 2.425044 0.000000 3.765879 1.266100 2.967633 7.008931 4.421657 5.049774 1.531011 2.651903 5.273416 5.926545 0.000000 4.828953 6.068257 4.471288 1.369356 3.846763 2.440047 6.028350 4.886308 1.411492 2.762309 6.285115 0.000000 5.995310 6.180301 4.746338 1.365481 3.857755 2.442522 6.846433 5.702745 2.766758 1.414982 6.822868 2.327965 0.000000 4.877686 2.428457 4.445239 8.024834 5.882377 6.375411 2.590978 3.946509 6.407744 7.227138 1.517070 7.272988 7.977680 0.000000 3.793743 4.359976 2.104102 4.886687 1.104957 2.170433 4.521331 3.295412 3.461769 2.661264 4.919895 4.607243 4.069184 6.424897 0.000000 2.449501 4.828670 2.080766 4.873118 1.104972 2.165906 4.071398 2.559446 2.806135 3.327838 4.947143 4.150592 4.509837 6.370388 1.794019 0.000000 3.226373 1.911269 1.032557 5.411380 2.191677 2.991584 2.575909 2.060904 3.763671 3.739203 2.503912 4.907270 4.892319 3.990318 2.478094 3.014547 0.000000 2.899284 2.943964 2.978187 7.845237 4.311057 5.403299 1.111451 2.148553 5.678636 6.521712 2.137173 6.949764 7.629948 3.059517 4.781817 4.399994 3.054278 0.000000 2.552909 3.310744 3.335231 7.292275 4.606958 5.294155 1.103037 2.146694 5.125704 6.517017 2.178585 6.236884 7.381184 2.662954 5.389325 4.658514 3.557392 1.765292 0.000000 2.709591 5.101217 3.099963 3.433198 2.772182 2.185722 4.309544 3.053149 1.095245 3.426563 4.990944 2.184061 3.861466 6.052311 3.830196 2.712933 3.848137 5.152234 4.421955 0.000000 5.564613 5.345692 3.788658 3.425996 2.801574 2.189352 6.186531 5.049373 3.431936 1.096369 6.171165 3.857796 2.179625 7.530820 2.438913 3.632159 3.811971 6.715968 6.978464 4.354152 0.000000 5.820518 2.567991 5.045605 8.394324 6.452853 6.880166 3.518557 4.786477 7.015773 7.559354 2.163339 7.790059 8.264894 1.100530 6.878244 7.069655 4.400942 3.906565 3.738068 6.797761 7.774565 0.000000 5.096099 3.225971 4.992525 8.925578 6.456103 7.112118 2.774445 4.294226 7.136432 8.059860 2.175414 8.090186 8.885400 1.105527 6.990507 6.808293 4.645584 2.911249 2.659149 6.662581 8.344293 1.808967 0.000000 4.891286 3.070968 4.744870 7.721099 6.095458 6.376536 2.946689 4.133439 6.171200 7.264387 2.154746 6.901458 7.857841 1.107724 6.779698 6.543033 4.420473 3.655885 2.687336 5.756915 7.714825 1.796673 1.775954 0.000000 5.204331 6.709530 5.234103 2.090893 4.740538 3.441528 6.465626 5.415543 2.184795 3.857794 6.771740 1.095993 3.302816 7.604479 5.589676 4.912488 5.707738 7.437116 6.494184 2.530194 4.952749 8.169161 8.390481 7.087491 0.000000 7.048208 6.884263 5.647442 2.089772 4.753845 3.442988 7.785214 6.691296 3.862532 2.188295 7.642254 3.305118 1.096199 8.774275 4.780067 5.448989 5.679551 8.544209 8.368574 4.956867 2.521504 8.960214 9.720284 8.685521 4.173083 0.000000 C10H12N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,9,10,12,13,7,5,11,6,8,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:26O1O1NN2CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3;s5;;s1s3s7;s6;s6;s2s7;s4s9;s4s10;s11;s5;s5;s3;s7;s7;s9;s10;s14;s14;s14;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2030217 0.3356173 0.3154028 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= 5886 NPrTT= 30220 LenC2= 5366 LenP2D= 18102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.60D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.120829348025 -646.921068766152 0.199760581872 -647.236192300116 -0.315123533964 -647.240714403374 -0.004522103259 -647.357860896313 -0.117146492938 -647.392618918359 -0.034758022046 -647.394116724796 -0.001497806437 -647.394447360360 -0.000330635564 -647.394507798641 -0.000060438281 -647.394510295716 -0.000002497075 -647.394542850641 -0.000032554926 -647.394542187839 0.000000662802 -647.394543120160 -0.000000932320 -647.394543131142 -0.000000010982 -647.394543152748 -0.000000021606 -647.394543154916 -0.000000002169 -647.394543155009 -0.000000000093 -647.394543155021 -0.000000000011 -647.394543155 18 6.443171435814e+02 -3.170413032511e+03 1.048547792123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790965. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.11D-15 1.23D-09 XBig12= 2.00D+02 5.27D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 6.13D+01 2.29D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 3.37D-01 6.23D-02. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 3.50D-04 3.43D-03. 55 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 5.46D-08 2.86D-05. 3 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 3.56D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 1.04D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 373 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.799 15.652 104.681 7.585 9.228 117.864 218.617 52.097 202.124 14.547 46.382 249.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1099.300S 2018-04-17T16:52:16.000+02:00 -18.78947 -18.74022 -14.02921 -13.99735 -10.02546 -10.01262 -9.94767 -9.93668 -9.93631 -9.93480 -9.93464 -9.92326 -9.91852 -9.91299 -0.98493 -0.95250 -0.86285 -0.84985 -0.74892 -0.73163 -0.69193 -0.68494 -0.64538 -0.57278 -0.55742 -0.53394 -0.52053 -0.47628 -0.45547 -0.44910 -0.44258 -0.43323 -0.42086 -0.41390 -0.40225 -0.38702 -0.38035 -0.37123 -0.36411 -0.35962 -0.35334 -0.34440 -0.33695 -0.32200 -0.31532 -0.25713 -0.24075 -0.23673 -0.22471 -0.21239 -0.19950 -0.09472 -0.06372 -0.05031 -0.03059 0.06328 0.07607 0.08525 0.09130 0.09969 0.10536 0.11419 0.11662 0.13647 0.13893 0.14075 0.14591 0.14868 0.15823 0.15958 0.16997 0.17609 0.19117 0.20368 0.21046 0.22243 0.23773 0.25420 0.25681 0.26482 0.26908 0.27925 0.28217 0.28926 0.30353 0.31279 0.31882 0.32470 0.33059 0.33455 0.35667 0.36170 0.36872 0.37316 0.38333 0.39469 0.40424 0.41694 0.42470 0.43381 0.44107 0.44789 0.45550 0.46959 0.49971 0.50256 0.51137 0.56174 0.58712 0.59851 0.61196 0.61986 0.62757 0.63645 0.65470 0.66616 0.69645 0.71328 0.74049 0.76387 0.78138 0.79558 0.83615 0.84383 0.85554 0.86836 0.89875 0.90786 0.93784 0.95035 0.97198 0.97511 0.98821 1.02422 1.03461 1.04772 1.08826 1.10200 1.12951 1.16383 1.18191 1.20452 1.25529 1.29547 1.32261 1.36613 1.46003 1.48105 1.59438 1.70566 22.31685 22.35897 22.45733 22.51019 22.54428 22.59024 22.61097 22.62091 22.66405 22.71616 31.48734 31.50910 41.48926 41.56274 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 26 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.281151 -0.245346 -0.351439 -0.008675 -0.544017 0.509022 -0.608173 0.230389 -0.307374 -0.358527 0.278840 -0.339190 -0.322499 -0.763039 0.225698 0.260317 0.354557 0.271504 0.263785 0.268801 0.230877 0.262489 0.243293 0.251376 0.239614 0.238871 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 O O N N C C C C C C C C C C -0.281151 -0.245346 0.003118 -0.008675 -0.058003 0.509022 -0.072884 0.230389 -0.038573 -0.127650 0.278840 -0.099576 -0.083628 -0.005881 0.00000 1.76409805e+00 -2.45293112e-01 -5.63831741e-01 1.43798830e+02 1.56521802e+01 1.04680504e+02 7.58549159e+00 9.22848298e+00 1.17863572e+02 -11.2527 -5.3548 -3.5375 0.0004 0.0007 0.0008 19.7764 23.7712 44.9133 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 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|A|A|A 18.4651 23.6992 44.8848 67.3734 78.8989 143.7202 150.2659 198.0225 248.0903 271.2607 317.3810 352.8365 367.3171 406.4721 451.8974 490.0771 552.9518 554.4978 620.7530 661.8482 684.3677 751.5611 782.5440 801.8391 811.4890 841.9833 850.7619 890.9609 892.8446 959.1426 964.3074 967.2005 983.1366 1008.1731 1024.5322 1064.1256 1069.8323 1090.3200 1166.5602 1181.2357 1214.1817 1223.3486 1244.1891 1249.0934 1308.7971 1311.7590 1336.7206 1354.3564 1373.6231 1404.9171 1414.8964 1440.4776 1452.2225 1454.2331 1466.1385 1522.3316 1560.7321 1587.5109 1604.7062 1632.3231 2976.1133 2982.6963 3010.2280 3065.6735 3071.9879 3076.7742 3122.1750 3127.5432 3130.9935 3145.4147 3158.2126 3365.4084 4.3111 4.0442 5.3152 3.4660 4.1729 1.2053 4.7925 4.1434 5.7404 4.7305 2.8135 3.2655 2.4883 4.0828 2.2292 4.4039 3.8665 3.6513 4.0894 6.8737 3.8845 3.6078 1.3845 1.9006 2.9352 1.8442 1.9642 2.3104 1.2921 6.6618 1.4121 1.8650 1.4599 2.1970 1.8399 2.4764 4.0015 1.5715 1.5075 1.6608 1.8049 1.7195 2.0338 1.6565 1.9489 4.4269 1.2713 1.2882 1.2465 2.0170 1.0886 1.0724 1.0565 1.1528 1.8391 1.8131 6.5315 5.5438 7.0478 5.8518 1.0655 1.0400 1.0591 1.0951 1.1040 1.0913 1.0874 1.1004 1.0888 1.0972 1.0982 1.0814 0.0009 0.0013 0.0063 0.0093 0.0153 0.0147 0.0638 0.0957 0.2082 0.2051 0.1670 0.2395 0.1978 0.3974 0.2682 0.6232 0.6965 0.6615 0.9284 1.7740 1.0719 1.2007 0.4995 0.7200 1.1388 0.7703 0.8376 1.0806 0.6069 3.6108 0.7736 1.0279 0.8314 1.3157 1.1378 1.6522 2.6984 1.1007 1.2087 1.3653 1.5677 1.5162 1.8550 1.5228 1.9669 4.4881 1.3383 1.3921 1.3857 2.3456 1.2840 1.3110 1.3128 1.4364 2.3292 2.4757 9.3739 8.2317 10.6929 9.1866 5.5604 5.4515 5.6543 6.0638 6.1383 6.0868 6.2453 6.3417 6.2888 6.3957 6.4538 7.2165 0.1128 1.7824 0.3114 1.8359 15.7742 2.0819 6.5591 4.0265 16.7072 0.2436 0.4789 2.8085 0.0893 7.4478 1.0653 30.3218 16.5975 7.7958 20.8370 0.3842 14.4127 3.8832 56.2812 49.0526 0.6076 28.1005 30.4268 1.3248 0.5815 3.7007 0.5618 9.5492 0.6593 3.3126 16.5240 5.2278 2.1510 2.1397 43.4883 8.6882 1.7773 8.8071 93.6852 12.7898 60.0060 3.2885 4.1400 13.0639 70.3039 28.6375 55.6583 23.1025 18.5944 22.8652 2.9814 297.1613 15.7969 49.2215 37.9912 235.1022 1.3807 1.3687 35.0399 8.7750 6.9611 4.6988 7.6365 9.8117 18.0617 33.8844 3.9335 219.3710 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.08 0.09 -0.12 -0.03 -0.05 0.13 -0.01 -0.04 0.04 -0.06 -0.01 -0.04 0.00 -0.03 0.03 -0.01 -0.03 0.01 0.04 0.03 -0.04 0.04 0.03 -0.04 0.09 -0.21 0.04 -0.15 0.15 -0.04 0.02 0.01 0.05 0.07 -0.19 0.01 -0.17 0.16 -0.06 0.08 0.08 0.03 0.00 -0.02 0.03 0.00 -0.04 0.04 -0.04 -0.08 0.10 0.02 -0.01 -0.09 0.07 0.09 -0.07 0.19 -0.35 0.08 -0.23 0.29 -0.06 0.07 0.06 0.07 0.07 0.09 -0.05 0.14 0.13 0.05 0.15 -0.32 0.03 -0.27 0.30 -0.10 0.05 0.05 -0.03 -0.11 0.00 0.01 0.00 0.10 -0.06 0.13 -0.12 0.01 -0.02 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