Gaussian 09 GINC-KIMIK2020 CBGUSER 000247888 EM64L-G09RevD.01 28-Jan-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 182.11189999999993 0 1 AuxInfo=1/0/N:7,14,12,13,10,11,5,6,8,9,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1/rA:23OO1O1NCC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s2s5;s1s3s4;s6;s6;s10;s11;s12s13;s5;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29181.inp" -scrdir="/scratch/" chk=000247888.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 000247888 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 10 10 11 11 12 12 13 13 14 8 9 8 9 5 6 9 7 8 15 10 11 16 17 18 12 19 13 20 14 21 14 22 23 1.4151 1.4187 1.1892 1.1949 1.4945 1.4351 1.4136 1.5203 1.5385 1.1228 1.4075 1.4071 1.1 1.1001 1.1 1.395 1.0935 1.3973 1.0862 1.3993 1.0911 1.3973 1.0905 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 4 4 4 7 7 8 4 4 10 5 5 5 16 16 17 1 1 2 1 1 3 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 1 4 4 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 9 6 9 9 7 8 15 8 15 15 10 11 11 16 17 18 17 18 18 2 5 5 3 4 4 12 19 19 13 20 20 14 21 21 14 22 22 13 23 23 111.5884 122.937 111.5607 125.3931 113.2318 101.9393 109.8718 110.1256 111.3383 109.9393 119.7528 119.6493 120.5932 111.2189 111.6427 112.5146 107.4889 107.3492 106.327 119.6668 107.5194 132.8138 120.8729 107.1237 131.9935 119.2004 120.9806 119.8161 119.1122 121.4532 119.4294 120.6813 119.3827 119.936 120.7168 119.3808 119.902 119.6943 120.1072 120.198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 9 9 8 8 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 8 8 8 15 15 15 4 4 7 7 15 15 4 4 11 11 4 4 10 10 6 6 19 19 6 6 20 20 10 10 21 21 11 11 22 22 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 9 9 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 5 3 4 7 8 15 7 8 15 10 11 10 11 1 3 1 3 16 17 18 16 17 18 16 17 18 1 2 1 2 1 2 12 19 12 19 13 20 13 20 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 23 -178.4467 1.6279 -179.2719 1.7398 63.4326 -178.3066 -61.7513 -112.9537 5.3072 121.8624 -161.4853 19.3053 14.3911 -164.8182 -4.5832 176.5851 179.1373 0.3057 175.314 -64.6276 54.8358 61.9187 -178.023 -58.5595 -60.2958 59.7626 179.226 -4.0624 176.026 116.3938 -63.5179 -120.5687 59.5197 -179.4332 -0.0593 -0.2314 179.1425 179.6103 0.4433 0.4077 -178.7593 -0.167 179.8631 -179.5484 0.4817 -0.1892 -179.9637 178.9949 -0.7796 0.3836 -179.8455 -179.6466 0.1243 -0.2025 -179.9731 179.5709 -0.1998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4916 LenP2D= 17206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 8.07D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00493 0.00550 0.00955 0.01222 0.01361 0.01841 0.02012 0.02056 0.02083 0.02106 0.02111 0.02123 0.02125 0.02132 0.02940 0.04675 0.04793 0.05631 0.05689 0.05873 0.06934 0.11383 0.14008 0.15348 0.16000 0.16000 0.16003 0.16004 0.16012 0.16068 0.16182 0.21204 0.21981 0.22009 0.23277 0.24415 0.25059 0.26958 0.27973 0.28634 0.30116 0.31405 0.32977 0.33678 0.33687 0.34134 0.34355 0.34693 0.34816 0.35078 0.35255 0.38217 0.40572 0.41277 0.41426 0.41950 0.44274 0.45684 0.45987 0.47756 0.50754 0.90889 1.06119 RFO step: Lambda=-7.23834422D-07. 1 2 0.00109928 0.00000075 0.00000067 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.68335 2.77141 2.33066 2.33625 2.80433 2.71673 2.63177 2.92324 2.89902 2.09140 2.68391 2.68424 2.08443 2.08184 2.08470 2.66533 2.06273 2.66547 2.06772 2.67055 2.06983 2.66911 2.06990 2.06867 1.91021 2.14274 1.95867 2.18130 1.99661 1.79091 1.93099 1.92602 1.92376 1.88910 2.11452 2.08199 2.08667 1.90240 1.93877 1.93146 1.90265 1.89553 1.89234 2.15465 1.88785 2.24030 2.11211 1.87448 2.29658 2.08747 2.09574 2.09983 2.09604 2.11288 2.07415 2.11269 2.07528 2.09522 2.10425 2.08095 2.09797 2.07923 2.10283 2.10112 -3.12431 0.04470 3.13266 -0.00343 1.15319 -3.04387 -1.03196 -2.02025 0.06587 2.07779 -2.87738 0.26806 0.30020 -2.83755 -0.04176 3.10615 3.06715 -0.06812 3.05674 -1.12971 0.97327 1.04812 -3.13832 -1.03535 -1.03750 1.05924 -3.12097 -0.06535 3.10542 2.06931 -1.04311 -2.10739 1.06337 -3.13748 -0.01380 0.00025 3.12393 3.14040 0.01616 0.00259 -3.12165 -0.00424 3.13880 -3.12787 0.01516 -0.00151 -3.13760 3.12311 -0.01299 0.00530 -3.13919 -3.13775 0.00095 -0.00240 -3.14110 3.13364 -0.00506 0.00018 0.00002 0.00040 0.00010 0.00010 -0.00014 0.00013 -0.00009 0.00010 -0.00009 0.00005 0.00008 0.00005 0.00002 0.00006 0.00004 0.00001 0.00003 0.00005 0.00008 0.00002 0.00007 0.00002 0.00003 -0.00002 0.00007 0.00001 -0.00008 0.00006 -0.00003 -0.00001 -0.00004 0.00003 -0.00002 -0.00003 0.00006 -0.00004 0.00005 0.00003 -0.00001 -0.00005 -0.00002 0.00000 0.00008 0.00002 -0.00010 0.00017 0.00002 -0.00019 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00005 0.00005 0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00003 -0.00001 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00059 -0.00049 0.00024 0.00039 -0.00023 -0.00018 0.00011 0.00011 0.00005 -0.00028 0.00011 0.00021 0.00006 0.00007 0.00010 0.00013 0.00001 0.00011 0.00011 0.00020 0.00006 0.00018 0.00008 0.00009 -0.00038 0.00014 -0.00005 -0.00009 0.00014 -0.00009 0.00015 -0.00005 0.00006 -0.00025 -0.00008 0.00020 -0.00012 -0.00012 -0.00002 -0.00019 0.00005 0.00008 0.00021 -0.00001 0.00014 -0.00011 0.00031 0.00037 -0.00068 0.00005 -0.00012 0.00007 0.00012 -0.00004 -0.00008 0.00003 -0.00005 0.00002 -0.00005 -0.00001 0.00006 -0.00004 0.00003 0.00001 0.00103 0.00003 0.00009 -0.00002 -0.00006 -0.00011 -0.00038 0.00005 0.00001 -0.00027 0.00003 0.00032 -0.00010 0.00019 0.00000 -0.00013 0.00012 0.00000 0.00000 -0.00004 0.00008 0.00005 0.00002 0.00014 0.00036 0.00033 0.00045 -0.00003 -0.00110 0.00006 -0.00101 -0.00005 -0.00113 0.00021 0.00011 -0.00008 -0.00019 -0.00015 -0.00010 0.00014 0.00019 0.00001 -0.00004 0.00012 0.00006 -0.00013 -0.00002 -0.00018 -0.00006 0.00001 -0.00005 0.00006 0.00000 0.00005 0.00011 -0.00006 0.00000 0.00003 0.00021 0.00012 -0.00023 0.00048 -0.00017 0.00036 -0.00044 0.00033 -0.00003 0.00006 -0.00004 0.00009 0.00001 0.00009 -0.00004 -0.00002 -0.00005 0.00006 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00024 -0.00016 0.00010 0.00011 0.00020 -0.00017 0.00012 -0.00035 0.00055 -0.00047 0.00030 -0.00023 -0.00008 0.00044 0.00021 0.00014 -0.00041 -0.00026 -0.00016 0.00026 -0.00002 -0.00024 0.00039 -0.00024 -0.00015 0.00005 0.00011 -0.00016 0.00006 -0.00014 0.00008 -0.00003 0.00009 -0.00006 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00095 0.00069 0.00032 -0.00003 -0.00033 -0.00075 -0.00132 0.00149 0.00106 0.00049 0.00182 0.00223 -0.00023 0.00018 -0.00069 -0.00109 0.00116 0.00077 -0.00080 -0.00088 -0.00084 -0.00048 -0.00056 -0.00052 -0.00003 -0.00011 -0.00007 -0.00103 -0.00131 -0.00106 -0.00135 -0.00089 -0.00118 0.00012 0.00041 -0.00029 0.00000 -0.00024 -0.00017 0.00016 0.00024 0.00019 0.00011 -0.00011 -0.00019 0.00008 -0.00013 0.00000 -0.00021 0.00005 -0.00015 0.00014 -0.00007 -0.00019 0.00001 0.00003 0.00023 0.00062 -0.00028 0.00037 0.00016 0.00026 -0.00036 0.00048 -0.00033 0.00038 -0.00031 0.00017 0.00017 0.00015 0.00008 0.00019 0.00010 -0.00001 0.00005 0.00017 0.00020 0.00006 0.00016 0.00007 0.00011 -0.00014 -0.00002 0.00005 0.00002 0.00034 -0.00025 0.00028 -0.00040 0.00061 -0.00072 0.00022 -0.00003 -0.00020 0.00033 0.00019 -0.00005 -0.00036 -0.00017 0.00005 0.00026 0.00013 -0.00035 0.00070 0.00013 -0.00082 0.00010 -0.00001 -0.00009 0.00018 -0.00018 0.00000 0.00001 0.00004 -0.00005 -0.00005 -0.00002 0.00007 -0.00004 0.00002 0.00002 0.00198 0.00072 0.00041 -0.00004 -0.00039 -0.00086 -0.00170 0.00154 0.00107 0.00023 0.00184 0.00255 -0.00034 0.00037 -0.00069 -0.00121 0.00128 0.00077 -0.00080 -0.00092 -0.00076 -0.00043 -0.00054 -0.00039 0.00033 0.00022 0.00037 -0.00106 -0.00241 -0.00100 -0.00236 -0.00094 -0.00230 0.00033 0.00052 -0.00038 -0.00019 -0.00039 -0.00026 0.00031 0.00043 0.00019 0.00006 0.00001 -0.00013 -0.00005 -0.00015 -0.00017 -0.00027 0.00006 -0.00020 0.00020 -0.00006 -0.00013 0.00013 -0.00003 0.00023 2.68397 2.77113 2.33102 2.33642 2.80459 2.71637 2.63225 2.92291 2.89940 2.09109 2.68408 2.68441 2.08458 2.08192 2.08489 2.66543 2.06273 2.66552 2.06789 2.67075 2.06989 2.66927 2.06998 2.06878 1.91007 2.14272 1.95872 2.18132 1.99695 1.79065 1.93127 1.92562 1.92437 1.88838 2.11474 2.08196 2.08647 1.90273 1.93896 1.93141 1.90229 1.89536 1.89239 2.15491 1.88798 2.23995 2.11281 1.87461 2.29576 2.08757 2.09572 2.09975 2.09622 2.11270 2.07414 2.11270 2.07532 2.09517 2.10421 2.08092 2.09804 2.07919 2.10285 2.10114 -3.12233 0.04542 3.13306 -0.00347 1.15280 -3.04473 -1.03366 -2.01871 0.06694 2.07802 -2.87553 0.27061 0.29986 -2.83718 -0.04245 3.10494 3.06844 -0.06736 3.05593 -1.13063 0.97250 1.04770 -3.13886 -1.03573 -1.03717 1.05946 -3.12060 -0.06641 3.10300 2.06831 -1.04547 -2.10834 1.06107 -3.13715 -0.01328 -0.00012 3.12374 3.14001 0.01590 0.00289 -3.12122 -0.00404 3.13886 -3.12787 0.01503 -0.00156 -3.13775 3.12293 -0.01326 0.00537 -3.13939 -3.13755 0.00088 -0.00254 -3.14097 3.13361 -0.00483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000402 0.000061 0.004454 0.001099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.287201e-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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 10 10 11 11 12 12 13 13 14 8 9 8 9 5 6 9 7 8 15 10 11 16 17 18 12 19 13 20 14 21 14 22 23 1.42 1.4666 1.2333 1.2363 1.484 1.4376 1.3927 1.5469 1.5341 1.1067 1.4203 1.4204 1.103 1.1017 1.1032 1.4104 1.0916 1.4105 1.0942 1.4132 1.0953 1.4124 1.0953 1.0947 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 5 5 6 4 4 4 7 7 8 4 4 10 5 5 5 16 16 17 1 1 2 1 1 3 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 9 9 8 8 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 8 8 8 15 15 15 4 4 7 7 15 15 4 4 11 11 4 4 10 10 6 6 19 19 6 6 20 20 10 10 21 21 11 11 22 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 9 9 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 5 3 4 7 8 15 7 8 15 10 11 10 11 1 3 1 3 16 17 18 16 17 18 16 17 18 1 2 1 2 1 2 12 19 12 19 13 20 13 20 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 -179.0097 2.5613 179.488 -0.1963 66.0729 -174.401 -59.1267 -115.7518 3.7743 119.0487 -164.8615 15.3588 17.2001 -162.5796 -2.3924 177.9693 175.735 -3.9032 175.1381 -64.7274 55.764 60.053 -179.8125 -59.321 -59.4444 60.6901 -178.8184 -3.7443 177.9274 118.5626 -59.7657 -120.7448 60.9268 -179.7645 -0.7909 0.0146 178.9882 179.9314 0.9261 0.1482 -178.8572 -0.2429 179.8398 -179.214 0.8686 -0.0864 -179.7714 178.9408 -0.7441 0.3039 -179.8622 -179.7796 0.0543 -0.1376 -179.9716 179.5444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:7,14,12,13,10,11,5,6,8,9,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1/rA:23OO1O1NCC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s2s5;s1s3s4;s6;s6;s10;s11;s12s13;s5;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.254462 0.000000 2.276028 4.494947 0.000000 2.278611 3.535172 2.384606 0.000000 2.383318 2.503593 3.579803 1.494485 0.000000 3.669907 4.905745 3.057302 1.435142 2.573993 0.000000 3.429167 3.150189 4.542509 2.517354 1.520261 3.187439 0.000000 1.415103 1.189206 3.463738 2.356212 1.538487 3.750301 2.507523 0.000000 1.418714 3.451450 1.194903 1.413621 2.405107 2.531401 3.455965 2.343635 0.000000 4.337827 5.968250 2.937154 2.458763 3.827941 1.407495 4.346759 4.780791 2.968114 0.000000 4.703047 5.451976 4.423900 2.457131 2.973113 1.407099 3.340972 4.417379 3.774351 2.444762 0.000000 5.721677 7.259607 4.253773 3.729721 4.976239 2.417175 5.336202 6.081083 4.356847 1.394966 2.804191 0.000000 6.002146 6.847934 5.379315 3.730080 4.361646 2.417752 4.563622 5.804568 4.937160 2.803275 1.397302 2.418123 0.000000 6.435281 7.644486 5.318863 4.230859 5.198243 2.795743 5.431885 6.517800 5.178648 2.428140 2.428854 1.399265 1.397259 0.000000 3.145447 2.896813 4.300294 2.152855 1.122755 2.901457 2.194071 2.192180 3.169853 4.271290 2.866841 5.265246 4.221665 5.253424 0.000000 3.971401 3.004511 5.440951 3.468968 2.175215 4.217551 1.099958 2.781194 4.305596 5.429137 4.209708 6.396717 5.412278 6.395644 2.548896 0.000000 4.297821 4.190266 5.022800 2.838271 2.180591 2.986873 1.100076 3.480433 4.025774 4.127417 2.770665 4.872153 3.804493 4.744823 2.551909 1.774079 0.000000 3.385453 3.415131 4.345928 2.777944 2.191318 3.476177 1.099994 2.773619 3.399966 4.365226 3.924650 5.404059 5.058322 5.702698 3.126334 1.772427 1.760825 0.000000 4.055660 5.968171 2.234495 2.700253 4.159338 2.182045 4.745971 4.795587 2.655187 1.093513 3.440084 2.158385 3.896710 3.415899 4.769767 5.827373 4.733560 4.571719 0.000000 4.732793 5.023779 4.949552 2.702932 2.647511 2.180558 2.972138 4.139280 4.094566 3.436361 1.086212 3.890175 2.150307 3.406614 2.225729 3.623769 2.408374 3.805465 4.349548 0.000000 6.413005 8.118117 4.666158 4.607508 5.934404 3.405624 6.283417 6.930727 5.007970 2.151750 3.895296 1.091111 3.407448 2.161543 6.289933 7.363162 5.852930 6.233018 2.474037 4.981241 0.000000 6.853942 7.452918 6.409714 4.607343 4.998481 3.405664 5.084344 6.493877 5.889161 3.893743 2.153300 3.406942 1.090474 2.158848 4.681286 5.787845 4.213001 5.692473 4.987159 2.466051 4.308776 0.000000 7.517509 8.720240 6.315437 5.318894 6.259939 3.883778 6.423327 7.600507 6.243845 3.412104 3.413652 2.160822 2.159980 1.088036 6.268466 7.357086 5.659344 6.685496 4.310152 4.301326 2.489551 2.488158 0.000000 1.4831310 0.4713891 0.3767057 -10.06344 -10.00092 -9.97413 -9.92564 -9.92515 -9.92227 -9.91847 -9.91568 -9.91505 -1.07891 -1.03157 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1.23607 1.29275 1.32384 1.48017 1.49625 1.62157 1.66022 1.70767 22.26360 22.36338 22.39520 22.52398 22.54353 22.54616 22.59697 22.62504 22.67478 22.77416 31.50040 41.47155 41.50133 41.52367 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 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 -18.83517 -18.80007 -18.78115 -14.07716 -10.07349 -10.06344 -10.00092 -9.97413 -9.92564 -9.92515 -9.92227 -9.91847 -9.91568 -9.91505 -1.07891 -1.03157 -0.98446 -0.90583 -0.79995 -0.74974 -0.70370 -0.69617 -0.64192 -0.61356 -0.59668 -0.56278 -0.53762 -0.50419 -0.48986 -0.45942 -0.45739 -0.42387 -0.41838 -0.41175 -0.40946 -0.40109 -0.39950 -0.39058 -0.37835 -0.36898 -0.35420 -0.34858 -0.33364 -0.32468 -0.29908 -0.28986 -0.27988 -0.25232 -0.24595 -0.21696 -0.08019 -0.05722 -0.05301 -0.01043 0.04502 0.05514 0.06708 0.07863 0.08853 0.10509 0.11528 0.12482 0.12514 0.12949 0.13372 0.15332 0.15579 0.16132 0.18681 0.19385 0.20742 0.21091 0.22436 0.22724 0.24270 0.24644 0.25783 0.27125 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-0.14755 1.05371 -0.52006 0.50544 0.35617 0.07282 0.77348 -2.25979 -1.53015 0.67238 -1.46011 1.40080 -2.23861 1.08766 -1.86288 -1.46200 0.07803 -0.05219 0.05837 -0.06969 -0.00773 -0.01150 0.07379 -0.08882 -0.11914 0.01352 -0.00020 0.00116 -0.04668 -0.04736 -0.00563 -0.00685 0.01475 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 O 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 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 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 O 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 1.13244 0.85915 0.96278 0.88268 1.09577 1.09837 1.22734 0.26613 0.22118 0.46354 1.13248 0.85914 0.98317 0.81976 1.11751 1.28510 1.00084 0.19432 0.39005 0.33201 1.13245 0.85919 0.97723 0.82679 1.27576 1.08812 1.05034 0.39312 0.20627 0.35973 1.15915 0.83106 0.81337 0.74838 0.95954 0.93550 1.19364 0.16315 0.08747 0.44670 1.17434 0.81412 0.73631 0.59363 0.80984 0.84959 0.94575 0.05253 0.04782 0.15822 1.17438 0.81410 0.76746 0.29009 0.79632 0.94953 0.83684 -0.09311 -0.13680 0.13743 1.17418 0.81432 0.72490 0.69454 0.95077 0.91002 0.87444 0.23020 0.18313 0.12742 1.17455 0.81389 0.80339 0.25371 0.92901 0.80647 0.73924 0.08548 0.10242 0.14008 1.17441 0.81429 0.79725 0.11185 0.81170 0.89234 0.80904 0.12107 0.07665 0.14229 1.17432 0.81407 0.75089 0.55170 0.92788 0.92745 0.78756 0.02606 0.16327 0.22464 1.17430 0.81411 0.74967 0.51544 0.93565 0.90619 0.80860 0.06933 0.15569 0.24109 1.17439 0.81409 0.75662 0.52732 0.92999 0.91666 0.77184 0.02688 0.08962 0.21910 1.17438 0.81410 0.75517 0.52594 0.92061 0.92163 0.77855 0.00345 0.12282 0.21866 1.17437 0.81415 0.75508 0.52033 0.94583 0.89611 0.78432 0.14951 0.00142 0.20614 0.50291 0.23156 0.50702 0.23957 0.50970 0.23287 0.50801 0.25197 0.50748 0.20262 0.52152 0.23416 0.51718 0.24610 0.51807 0.24802 0.51841 0.24363 3.9769 -4.3018 0.3580 5.8694 -90.7332 -82.6318 -79.7295 4.1471 -1.0402 1.6371 -6.3683 1.7330 4.6353 4.1471 -1.0402 1.6371 113.0073 -24.7271 -12.9521 16.6408 4.6216 2.9844 -15.7616 1.9775 -5.8148 10.4422 -2809.1742 -883.0636 -187.9608 -36.5497 -5.8912 29.8361 -1.1678 10.9778 -9.9300 -574.5742 -488.0381 -165.3150 13.5494 0.1294 3.1398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:7,14,12,13,10,11,5,6,8,9,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1/rA:23OO1O1NCC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s2s5;s1s3s4;s6;s6;s10;s11;s12s13;s5;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338419 0.000000 2.355353 4.637707 0.000000 2.304749 3.565743 2.398639 0.000000 2.393336 2.494586 3.602668 1.483988 0.000000 3.699315 4.921725 3.048754 1.437631 2.564858 0.000000 3.481268 3.110896 4.629109 2.547862 1.546912 3.237425 0.000000 1.419969 1.233332 3.519972 2.355801 1.534095 3.748271 2.529250 0.000000 1.466566 3.537687 1.236291 1.392672 2.388535 2.510358 3.499402 2.356646 0.000000 4.414299 6.044900 2.948513 2.489274 3.849229 1.420263 4.437361 4.822474 2.992486 0.000000 4.725186 5.420098 4.428031 2.466265 2.954523 1.420439 3.356649 4.399025 3.758300 2.454617 0.000000 5.808495 7.329325 4.281115 3.770783 5.001526 2.446549 5.430236 6.126323 4.394125 1.410435 2.817724 0.000000 6.049158 6.829348 5.403286 3.759838 4.359140 2.452835 4.598458 5.804074 4.947011 2.828349 1.410504 2.436284 0.000000 6.515204 7.679424 5.355237 4.278478 5.220786 2.841013 5.509842 6.551451 5.214179 2.458148 2.451664 1.413196 1.412433 0.000000 3.126057 2.837740 4.295423 2.141209 1.106719 2.878057 2.191201 2.154291 3.129735 4.264251 2.837601 5.258110 4.198215 5.246715 0.000000 3.977505 2.884513 5.503931 3.473960 2.172697 4.249350 1.103033 2.758678 4.319269 5.507201 4.210766 6.482662 5.434875 6.465123 2.510493 0.000000 4.350204 4.144327 5.099968 2.868975 2.198334 3.044227 1.101662 3.495233 4.062356 4.217217 2.791923 4.966150 3.842380 4.824602 2.549351 1.795028 0.000000 3.424489 3.376469 4.440496 2.796549 2.194172 3.541210 1.103177 2.778307 3.445474 4.488569 3.962238 5.543435 5.131152 5.826911 3.108715 1.791694 1.788526 0.000000 4.145785 6.080783 2.248602 2.726083 4.185823 2.182320 4.847107 4.852889 2.693805 1.091552 3.445431 2.175973 3.919816 3.445679 4.764377 5.917283 4.828801 4.706178 0.000000 4.732892 4.943947 4.956166 2.706894 2.612734 2.195134 2.941190 4.095920 4.070080 3.454368 1.094191 3.911590 2.162335 3.433070 2.192393 3.573644 2.378774 3.792037 4.362197 0.000000 6.509009 8.208405 4.694019 4.649637 5.965208 3.433619 6.389229 6.986164 5.053202 2.163897 3.912999 1.095309 3.432049 2.178742 6.285809 7.464471 5.957630 6.388709 2.490861 5.006874 0.000000 6.886479 7.397356 6.433239 4.632009 4.984291 3.440409 5.093335 6.474727 5.892332 3.923648 2.167525 3.433249 1.095346 2.179777 4.649474 5.783074 4.224268 5.741585 5.015098 2.473199 4.344052 0.000000 7.605105 8.756492 6.359995 5.373164 6.287783 3.935708 6.506163 7.639188 6.288145 3.449385 3.444023 2.182900 2.181164 1.094696 6.265633 7.433755 5.743551 6.820081 4.349057 4.334231 2.516964 2.517209 0.000000 1.4395794 0.4666150 0.3707347 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= 155 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4906 LenP2D= 17147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 8.53D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -665.708991279259 -665.439320850556 0.269670428703 -665.946526695446 -0.507205844890 -666.028086941711 -0.081560246265 -666.052703184440 -0.024616242729 -666.062965734980 -0.010262550540 -666.063666612651 -0.000700877671 -666.063721872344 -0.000055259693 -666.063732357684 -0.000010485340 -666.063787486491 -0.000055128806 -666.063787272254 0.000000214236 -666.063787749171 -0.000000476917 -666.063787796601 -0.000000047430 -666.063787826264 -0.000000029663 -666.063787828313 -0.000000002049 -666.063787828368 -0.000000000055 -666.063787828397 -0.000000000029 -666.063787828403 -0.000000000007 -666.063787828 18 6.635928999685e+02 -3.278329199037e+03 1.086904739261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56465016e+00 -1.69246864e+00 1.40856474e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.011472756 0.005779275 0.001702568 -0.063216819 -0.037783309 -0.005665349 0.026943175 0.064472790 0.007215674 -0.006628858 0.001327414 0.002115212 0.004247468 0.005841686 -0.012220196 -0.017569887 0.004946211 -0.000543659 0.003406552 -0.012150574 0.011368033 0.055975275 0.026286908 -0.000420022 -0.004849006 -0.063057346 -0.008170033 -0.002986798 0.010092911 0.004212621 -0.002584161 -0.001865839 -0.000547285 0.006517564 0.006712807 0.002595565 0.003721103 -0.010075376 -0.003372186 0.011415837 -0.000350878 0.000219679 -0.004156160 0.004609695 0.008196038 -0.002641099 -0.000965405 -0.002435644 0.001990115 -0.000638871 -0.001669156 -0.001655703 0.004228171 0.000439762 -0.000592361 -0.002033023 -0.000961537 -0.003239007 -0.003874204 -0.001825678 0.001401242 0.002253559 0.000995794 0.001264343 -0.003018462 -0.001135653 0.004709941 -0.000738141 -0.000094550 0.064472790 0.017041394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -666.073999165593 -666.074039635426 -0.000040469833 -666.074038462217 0.000001173210 -666.074040046584 -0.000001584368 -666.074040124556 -0.000000077971 -666.074040150698 -0.000000026142 -666.074040153796 -0.000000003098 -666.074040153841 -0.000000000045 -666.074040153845 -0.000000000004 -666.074040153841 0.000000000004 -666.074040154 10 6.629914503585e+02 -3.262826258442e+03 1.079491914945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 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 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 -18.843199 -18.798362 -18.785402 -14.087607 -10.078291 -10.064397 -10.001142 -9.980619 -9.932123 -9.928599 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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 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 O 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 1.13252 0.85909 0.96690 0.89663 1.08136 1.08453 1.22293 0.28462 0.22175 0.46291 1.13257 0.85908 0.98482 0.84637 1.11524 1.25181 1.00069 0.23239 0.38875 0.34791 1.13254 0.85912 0.98089 0.84884 1.25938 1.06391 1.05404 0.40168 0.22192 0.37464 1.15914 0.83107 0.81572 0.73492 0.96549 0.94603 1.18592 0.16176 0.07040 0.43622 1.17433 0.81411 0.73777 0.58704 0.81348 0.84896 0.94702 0.05222 0.04607 0.16536 1.17439 0.81413 0.76568 0.30587 0.79043 0.94596 0.83536 -0.09555 -0.13740 0.14879 1.17422 0.81433 0.72560 0.70165 0.94961 0.89946 0.86873 0.22239 0.17549 0.13125 1.17461 0.81392 0.80278 0.26801 0.91719 0.79759 0.72910 0.08200 0.09603 0.14867 1.17449 0.81429 0.79773 0.14231 0.79205 0.88159 0.79989 0.12441 0.06995 0.14992 1.17435 0.81408 0.75171 0.55988 0.91932 0.92662 0.78081 0.02354 0.16253 0.22742 1.17433 0.81412 0.74952 0.53033 0.93025 0.90024 0.80166 0.06443 0.14715 0.24422 1.17442 0.81412 0.75667 0.53664 0.92221 0.91329 0.76669 0.02780 0.08465 0.22198 1.17441 0.81412 0.75498 0.53835 0.91276 0.91866 0.77319 0.00460 0.12118 0.22349 1.17441 0.81417 0.75534 0.53307 0.94112 0.89027 0.77577 0.14500 0.00304 0.21151 0.50896 0.22009 0.50549 0.24069 0.50916 0.24012 0.50702 0.25626 0.50782 0.20117 0.51845 0.24313 0.51488 0.25070 0.51549 0.25237 0.51500 0.24899 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 O O O N C C C C C C C C C C H H H H H H H H H -0.213242 -0.159621 -0.196965 -0.306660 -0.186367 0.452345 -0.662727 0.170092 0.253351 -0.340263 -0.356256 -0.218479 -0.235738 -0.243690 0.270946 0.253824 0.250725 0.236721 0.291014 0.238422 0.234420 0.232142 0.236006 0.00000 1.74949194e+00 -1.65309778e+00 1.45169314e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4468 -4.2018 0.3690 6.1290 -91.1617 -83.3369 -80.3480 3.4469 -1.5789 1.5937 -6.2128 1.6120 4.6009 3.4469 -1.5789 1.5937 120.8448 -26.3229 -13.8588 19.1185 7.5357 3.6892 -15.6091 2.0163 -5.8567 10.8679 -2838.9928 -911.7072 -188.0966 -59.4680 -17.1980 17.2565 0.0923 9.3500 -9.2337 -587.6563 -497.5554 -171.4941 12.7962 -0.9929 -1.8183 0 -666.0740402 4.588E-9 1.066E-4 -4.6190972,1.1984518,3.4206454,2.5627131,-1.1738817,1.1848727 C01 [X(C10H9N1O3)] 1.7494919 -1.6530978 0.1451693 @ 0.000027215 0.000124772 0.000022967 -0.000320243 -0.000243346 -0.000096250 0.000174896 0.000039192 0.000039876 0.000258312 -0.000013292 -0.000099488 0.000206266 -0.000328823 0.000070152 -0.000258474 0.000030611 0.000093818 -0.000035699 0.000132318 -0.000148167 0.000206537 0.000141647 0.000123230 -0.000266294 0.000105913 -0.000058556 0.000005274 0.000013621 -0.000021373 0.000092504 0.000011019 -0.000013500 -0.000014841 0.000069030 0.000025873 -0.000017308 -0.000042425 -0.000034717 0.000041207 -0.000018522 0.000005996 -0.000083018 0.000082380 0.000038120 -0.000014840 -0.000054468 0.000030454 0.000004163 -0.000044410 0.000006595 -0.000022084 0.000024305 0.000047846 -0.000004315 0.000008355 0.000005963 -0.000031386 -0.000027088 -0.000022796 0.000015580 0.000011766 -0.000000284 0.000003083 -0.000022900 -0.000005045 0.000033467 0.000000346 -0.000010714 182.11189999999993 AuxInfo=1/0/N:7,14,12,13,10,11,5,6,8,9,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1/rA:23OO1O1NCC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s2s5;s1s3s4;s6;s6;s10;s11;s12s13;s5;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000247888 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:7,14,12,13,10,11,5,6,8,9,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1/rA:23OO1O1NCC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s2s5;s1s3s4;s6;s6;s10;s11;s12s13;s5;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29741.inp" -scrdir="/scratch/" chk=000247888-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 000247888 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000370 0.000112 0.009601 0.003300 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.379239e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 854.2688713485 158 372 158 50 50 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 23 23 23 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 0 182.11189999999993 AuxInfo=1/0/N:7,14,12,13,10,11,5,6,8,9,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1/rA:23OO1O1NCC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s2s5;s1s3s4;s6;s6;s10;s11;s12s13;s5;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338419 0.000000 2.355353 4.637707 0.000000 2.304749 3.565743 2.398640 0.000000 2.393336 2.494586 3.602668 1.483988 0.000000 3.699314 4.921725 3.048754 1.437631 2.564858 0.000000 3.481268 3.110896 4.629108 2.547862 1.546912 3.237425 0.000000 1.419969 1.233332 3.519972 2.355800 1.534095 3.748271 2.529250 0.000000 1.466566 3.537687 1.236290 1.392672 2.388534 2.510358 3.499402 2.356645 0.000000 4.414298 6.044900 2.948512 2.489274 3.849228 1.420262 4.437360 4.822473 2.992486 0.000000 4.725186 5.420098 4.428032 2.466265 2.954524 1.420440 3.356649 4.399025 3.758300 2.454617 0.000000 5.808495 7.329324 4.281114 3.770782 5.001526 2.446548 5.430235 6.126322 4.394125 1.410435 2.817724 0.000000 6.049158 6.829347 5.403286 3.759838 4.359140 2.452835 4.598457 5.804073 4.947011 2.828349 1.410504 2.436285 0.000000 6.515204 7.679424 5.355238 4.278479 5.220786 2.841013 5.509842 6.551451 5.214179 2.458148 2.451664 1.413196 1.412434 0.000000 3.126057 2.837739 4.295423 2.141209 1.106719 2.878057 2.191201 2.154291 3.129735 4.264251 2.837602 5.258110 4.198215 5.246716 0.000000 3.977505 2.884512 5.503931 3.473959 2.172698 4.249350 1.103033 2.758677 4.319269 5.507200 4.210766 6.482662 5.434875 6.465123 2.510492 0.000000 4.350204 4.144327 5.099968 2.868975 2.198334 3.044228 1.101661 3.495233 4.062356 4.217217 2.791923 4.966149 3.842380 4.824602 2.549351 1.795029 0.000000 3.424489 3.376469 4.440495 2.796548 2.194173 3.541210 1.103177 2.778307 3.445473 4.488568 3.962238 5.543435 5.131152 5.826910 3.108714 1.791695 1.788526 0.000000 4.145785 6.080783 2.248602 2.726083 4.185823 2.182320 4.847107 4.852888 2.693805 1.091553 3.445432 2.175972 3.919817 3.445680 4.764378 5.917283 4.828801 4.706177 0.000000 4.732891 4.943946 4.956166 2.706893 2.612733 2.195134 2.941189 4.095919 4.070079 3.454368 1.094191 3.911590 2.162335 3.433070 2.192393 3.573644 2.378774 3.792036 4.362197 0.000000 6.509009 8.208405 4.694019 4.649637 5.965208 3.433619 6.389229 6.986163 5.053202 2.163898 3.913000 1.095309 3.432050 2.178742 6.285810 7.464471 5.957630 6.388708 2.490861 5.006874 0.000000 6.886478 7.397355 6.433239 4.632009 4.984290 3.440409 5.093335 6.474726 5.892332 3.923648 2.167525 3.433249 1.095345 2.179777 4.649474 5.783074 4.224268 5.741585 5.015098 2.473199 4.344052 0.000000 7.605105 8.756492 6.359995 5.373163 6.287783 3.935707 6.506162 7.639187 6.288145 3.449385 3.444023 2.182900 2.181164 1.094695 6.265633 7.433755 5.743551 6.820080 4.349057 4.334231 2.516963 2.517210 0.000000 C10H9NO3 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 0 182.11189999999993 AuxInfo=1/0/N:7,14,12,13,10,11,5,6,8,9,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1/rA:23OO1O1NCC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s1s2s5;s1s3s4;s6;s6;s10;s11;s12s13;s5;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4395794 0.4666151 0.3707348 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= 5253 NPrTT= 27349 LenC2= 4906 LenP2D= 17147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 8.53D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -665.714978200991 -665.304927733413 0.410050467578 -665.815973426690 -0.511045693277 -666.057093105997 -0.241119679307 -666.063132355214 -0.006039249217 -666.073480772919 -0.010348417705 -666.073864315153 -0.000383542233 -666.073915917133 -0.000051601981 -666.073933052231 -0.000017135098 -666.073935316178 -0.000002263947 -666.074036383655 -0.000101067477 -666.074036130863 0.000000252792 -666.074036645817 -0.000000514954 -666.074036664286 -0.000000018468 -666.074036697854 -0.000000033568 -666.074036700644 -0.000000002790 -666.074036700745 -0.000000000100 -666.074036700756 -0.000000000011 -666.074036700764 -0.000000000008 -666.074036701 19 6.629914747390e+02 -3.262826352081e+03 1.079491969293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912342. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.50D-15 1.39D-09 XBig12= 3.07D+02 1.01D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.50D-15 1.39D-09 XBig12= 8.95D+01 1.66D+00. 69 vectors produced by pass 2 Test12= 7.50D-15 1.39D-09 XBig12= 4.37D-01 9.22D-02. 69 vectors produced by pass 3 Test12= 7.50D-15 1.39D-09 XBig12= 2.43D-04 1.66D-03. 56 vectors produced by pass 4 Test12= 7.50D-15 1.39D-09 XBig12= 6.78D-08 2.83D-05. 9 vectors produced by pass 5 Test12= 7.50D-15 1.39D-09 XBig12= 5.61D-12 2.27D-07. 2 vectors produced by pass 6 Test12= 7.50D-15 1.39D-09 XBig12= 1.12D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 343 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.695 2.482 126.866 2.523 9.938 62.898 298.753 7.620 279.110 8.705 36.178 99.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1026.300S 2018-01-28T07:37:54.000+01:00 -18.84320 -18.79836 -18.78540 -14.08760 -10.07829 -10.06440 -10.00114 -9.98062 -9.93212 -9.92860 -9.92804 -9.92503 -9.92257 -9.92228 -1.06259 -1.00615 -0.96892 -0.91391 -0.79731 -0.74932 -0.70590 -0.69626 -0.64062 -0.61558 -0.59491 -0.56169 -0.53970 -0.50826 -0.48694 -0.46167 -0.45489 -0.42308 -0.41597 -0.41119 -0.40464 -0.39966 -0.39627 -0.38888 -0.37879 -0.37094 -0.35218 -0.34835 -0.33769 -0.32615 -0.29741 -0.28952 -0.27496 -0.25222 -0.24672 -0.22208 -0.08849 -0.06619 -0.05844 -0.02149 0.03419 0.05017 0.05891 0.07472 0.08179 0.09838 0.10889 0.11994 0.12170 0.12543 0.13144 0.14895 0.15342 0.15640 0.18147 0.18891 0.20088 0.20813 0.22028 0.22512 0.23530 0.24617 0.25191 0.26624 0.27273 0.27703 0.28958 0.29780 0.31182 0.32136 0.32781 0.33804 0.34796 0.34960 0.35387 0.36231 0.36972 0.38404 0.39248 0.39785 0.40817 0.41018 0.42145 0.44678 0.45760 0.47486 0.48192 0.49325 0.49928 0.53017 0.57393 0.58695 0.59315 0.61088 0.63380 0.64583 0.65674 0.68701 0.69662 0.72161 0.73089 0.77936 0.79158 0.81025 0.82066 0.85077 0.88349 0.88618 0.91269 0.92953 0.93527 0.94929 0.97105 0.99111 1.01497 1.04263 1.08187 1.10886 1.12128 1.12581 1.13900 1.18475 1.23121 1.28946 1.31969 1.47268 1.48708 1.61960 1.66493 1.69423 22.25959 22.35314 22.38430 22.52440 22.53583 22.54190 22.58691 22.61320 22.66189 22.75364 31.48794 41.46357 41.50500 41.51361 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 O O O N C C C C C C C C C C H H H H H H H H H -0.213251 -0.159621 -0.196980 -0.306680 -0.186377 0.452328 -0.662741 0.170088 0.253419 -0.340243 -0.356247 -0.218491 -0.235741 -0.243693 0.270951 0.253831 0.250727 0.236723 0.291001 0.238422 0.234420 0.232147 0.236006 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 O N C C C C C C C C C C -0.213251 -0.159621 -0.196980 -0.306680 0.084575 0.452328 0.078540 0.170088 0.253419 -0.049242 -0.117825 0.015929 -0.003594 -0.007687 0.00000 1.72049619e+00 -1.67763968e+00 1.99751042e-01 1.68694854e+02 2.48154738e+00 1.26866071e+02 2.52297447e+00 9.93830716e+00 6.28982470e+01 -8.3783 -2.8677 -0.0012 -0.0010 -0.0010 9.6054 38.9292 82.1054 106.5447 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 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