Gaussian 09 GINC-KIMIK2152 CBGUSER 000005032 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:6,9,12,10,11,7,8,3,5,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s3;s5;s5;s2;s7;s8;s10s11;s3;s4;s6;s6;s6;s2;s7;s8;s1;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20037.inp" -scrdir="/scratch/" chk=000005032.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005032 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R27 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 4 21 3 9 18 4 6 13 5 14 7 8 15 16 17 10 19 11 20 22 23 24 12 25 12 26 27 1.4302 0.9717 1.4684 1.4525 1.0188 1.5453 1.5299 1.0978 1.5138 1.0951 1.3839 1.384 1.0941 1.0967 1.0955 1.3949 1.086 1.3949 1.0858 1.0939 1.0954 1.0955 1.3949 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 4 3 3 9 2 2 2 4 4 6 1 1 1 3 3 5 4 4 7 3 3 3 15 15 16 5 5 10 5 5 11 2 2 2 22 22 23 7 7 12 8 8 12 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 21 9 18 18 4 6 13 6 13 13 3 5 14 5 14 14 7 8 8 15 16 17 16 17 17 10 19 19 11 20 20 22 23 24 23 24 24 12 25 25 12 26 26 11 27 27 107.6299 110.5296 110.9036 110.0256 109.5735 107.968 109.1469 112.6076 109.8168 107.6478 110.0126 106.7752 106.8417 113.6793 112.8409 106.2735 119.2111 119.2057 121.5831 111.484 110.4915 112.3508 106.3905 108.4514 107.4089 119.2022 121.2932 119.5044 119.213 122.5071 118.2761 112.9187 112.5476 108.3604 109.8806 106.099 106.6189 120.0103 119.9998 119.9898 119.9983 120.0203 119.9812 119.993 119.9995 120.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 D63 21 21 21 9 9 9 18 18 18 3 3 3 18 18 18 2 2 2 6 6 6 13 13 13 2 2 2 4 4 4 13 13 13 1 1 3 3 14 14 4 4 8 8 4 4 7 7 5 5 19 19 5 5 20 20 7 7 25 25 8 8 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 4 4 4 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 5 14 4 6 13 4 6 13 22 23 24 22 23 24 1 5 14 1 5 14 1 5 14 15 16 17 15 16 17 15 16 17 7 8 7 8 7 8 10 19 10 19 11 20 11 20 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 66.2753 -169.9302 -56.5367 -57.4756 179.5528 62.8111 64.831 -58.1406 -174.8823 79.1079 -46.0132 -163.6639 -43.7118 -168.8329 73.5164 -62.4968 177.8251 56.7118 57.6832 -61.9948 176.8919 177.6256 57.9475 -63.1657 -172.1682 -54.0803 65.8539 66.7305 -175.1815 -55.2473 -54.4574 63.6306 -176.4353 148.4806 -31.492 -90.0198 90.0076 34.7002 -145.2724 -179.9841 0.1909 -0.0122 -179.8371 179.9932 -0.7244 0.0212 179.3036 -0.005 -179.9405 179.8231 -0.1124 -0.0131 179.8122 -179.3259 0.4994 0.0128 -179.931 179.9482 0.0045 -0.0037 179.9401 -179.829 0.1147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 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= 26403 LenC2= 5007 LenP2D= 17432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.58D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00293 0.00413 0.00460 0.00636 0.01402 0.01690 0.02151 0.02157 0.02157 0.02162 0.02193 0.02241 0.02274 0.02340 0.02640 0.04502 0.05156 0.05522 0.05574 0.05785 0.05854 0.06413 0.07159 0.07682 0.07991 0.12020 0.14692 0.15072 0.15831 0.15993 0.15999 0.15999 0.16020 0.16076 0.16119 0.16237 0.16429 0.17537 0.18504 0.19328 0.21468 0.21995 0.22202 0.22949 0.23060 0.23830 0.25700 0.29782 0.30011 0.31391 0.33979 0.34111 0.34185 0.34202 0.34260 0.34333 0.34438 0.34660 0.35268 0.35275 0.35291 0.35321 0.35473 0.37768 0.38189 0.42403 0.42885 0.43485 0.45213 0.46472 0.46640 0.48231 0.49467 0.58554 RFO step: Lambda=-2.28131472D-07. 1 2 3 0.00148522 0.00000135 0.00000000 0.00000121 0.00000011 0.00000011 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 R27 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 A44 A45 A46 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 D58 D59 D60 D61 D62 D63 2.75449 1.91288 2.81675 2.79631 1.94098 2.98676 2.90859 2.10697 2.87180 2.10653 2.68009 2.67471 2.08203 2.09173 2.08806 2.67017 2.07505 2.67102 2.06721 2.08685 2.10472 2.08593 2.67381 2.07150 2.67321 2.07169 2.07119 1.78432 2.02825 1.94854 1.96075 1.85109 1.90498 1.94717 1.96492 1.88973 1.90615 1.87263 1.93538 1.91458 1.97719 1.87225 1.89041 2.09118 2.11190 2.08004 1.93351 1.93107 1.93003 1.88510 1.88401 1.89870 2.10398 2.09269 2.08647 2.09967 2.06327 2.12011 1.92065 1.97800 1.91171 1.88196 1.87371 1.89467 2.09556 2.09271 2.09489 2.10082 2.08966 2.09269 2.08619 2.09740 2.09955 0.52974 2.69729 -1.49861 -1.39481 2.76727 0.65918 2.60844 0.48734 -1.62075 1.13501 -0.97365 -3.09219 -2.87403 1.30050 -0.81804 -0.79183 -2.93370 1.26428 1.29035 -0.85153 -2.93673 -2.88373 1.25758 -0.82763 -3.11229 -1.02214 1.08278 1.12035 -3.07268 -0.96776 -0.97932 1.11083 -3.06743 2.89995 -0.25444 -1.27652 1.85228 0.79825 -2.35614 3.11258 -0.03935 -0.01645 3.11480 -3.11728 0.04180 0.01160 -3.11251 0.00906 3.14110 -3.12222 0.00981 0.00061 -3.13518 3.12414 -0.01165 0.00329 3.13457 -3.12873 0.00255 -0.00811 -3.13938 3.12767 -0.00360 0.00003 0.00011 0.00014 0.00010 -0.00001 -0.00010 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00004 -0.00002 -0.00001 -0.00005 0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00006 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00004 -0.00002 -0.00001 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00028 0.00019 -0.00001 -0.00018 -0.00007 -0.00009 -0.00005 -0.00004 -0.00003 -0.00002 -0.00002 -0.00003 0.00000 -0.00004 -0.00001 -0.00004 -0.00002 -0.00005 -0.00016 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00009 0.00012 0.00002 0.00013 -0.00014 -0.00020 -0.00010 0.00005 0.00014 0.00024 -0.00023 0.00000 -0.00001 0.00009 0.00013 0.00002 0.00001 -0.00004 0.00002 0.00004 0.00010 -0.00005 0.00003 -0.00005 -0.00008 -0.00002 0.00001 0.00001 -0.00001 -0.00013 0.00014 -0.00009 -0.00013 -0.00009 0.00016 0.00007 0.00010 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00174 -0.00179 -0.00177 0.00054 0.00067 0.00057 0.00022 0.00035 0.00024 -0.00258 -0.00262 -0.00260 -0.00230 -0.00235 -0.00232 0.00107 0.00118 0.00101 0.00077 0.00087 0.00071 0.00120 0.00130 0.00114 0.00088 0.00101 0.00095 0.00116 0.00128 0.00122 0.00078 0.00091 0.00085 0.00047 0.00032 0.00023 0.00009 0.00046 0.00032 -0.00018 -0.00011 -0.00004 0.00003 0.00014 0.00007 0.00000 -0.00007 0.00004 0.00004 -0.00002 -0.00003 0.00004 0.00001 0.00010 0.00008 0.00000 0.00008 0.00000 0.00008 -0.00004 -0.00012 -0.00001 -0.00009 0.00016 0.00030 0.00045 0.00031 0.00006 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00006 0.00008 0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00005 0.00000 -0.00004 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00059 -0.00025 -0.00036 -0.00035 -0.00025 0.00029 -0.00016 -0.00018 0.00006 0.00021 -0.00014 0.00020 -0.00017 -0.00020 -0.00001 0.00031 0.00004 0.00002 -0.00005 0.00014 0.00002 -0.00011 0.00000 -0.00007 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00029 0.00027 -0.00035 -0.00002 -0.00008 0.00011 0.00015 0.00020 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00005 -0.00001 0.00000 0.00000 0.00050 0.00028 0.00068 -0.00036 -0.00016 -0.00052 0.00075 0.00095 0.00059 0.00087 0.00100 0.00080 -0.00025 -0.00012 -0.00032 -0.00031 -0.00033 -0.00059 -0.00021 -0.00024 -0.00049 -0.00002 -0.00004 -0.00030 0.00125 0.00136 0.00131 0.00148 0.00158 0.00154 0.00137 0.00148 0.00144 0.00083 0.00087 0.00066 0.00069 0.00073 0.00077 -0.00007 -0.00035 -0.00011 -0.00039 0.00022 0.00014 0.00025 0.00018 -0.00013 -0.00008 0.00015 0.00020 -0.00015 -0.00005 -0.00008 0.00003 0.00023 0.00018 0.00018 0.00012 -0.00009 -0.00004 -0.00020 -0.00014 0.00020 0.00028 0.00073 0.00050 0.00005 -0.00021 -0.00009 -0.00012 -0.00004 -0.00006 0.00003 0.00006 0.00003 -0.00005 0.00000 -0.00003 0.00000 -0.00007 -0.00001 -0.00011 -0.00016 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00068 -0.00013 -0.00034 -0.00021 -0.00039 0.00009 -0.00026 -0.00013 0.00020 0.00046 -0.00037 0.00020 -0.00018 -0.00011 0.00012 0.00033 0.00005 -0.00002 -0.00003 0.00018 0.00012 -0.00016 0.00003 -0.00011 -0.00007 0.00000 -0.00002 0.00001 0.00001 -0.00042 0.00041 -0.00044 -0.00014 -0.00017 0.00026 0.00022 0.00030 0.00001 0.00003 -0.00004 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 -0.00124 -0.00150 -0.00109 0.00019 0.00052 0.00005 0.00096 0.00130 0.00083 -0.00170 -0.00163 -0.00179 -0.00255 -0.00247 -0.00264 0.00076 0.00084 0.00043 0.00056 0.00064 0.00022 0.00118 0.00126 0.00084 0.00213 0.00237 0.00226 0.00263 0.00287 0.00276 0.00216 0.00239 0.00228 0.00130 0.00120 0.00089 0.00079 0.00119 0.00108 -0.00025 -0.00047 -0.00015 -0.00036 0.00036 0.00021 0.00025 0.00011 -0.00009 -0.00003 0.00012 0.00018 -0.00011 -0.00004 0.00002 0.00010 0.00023 0.00026 0.00017 0.00020 -0.00013 -0.00016 -0.00021 -0.00023 2.75468 1.91316 2.81748 2.79681 1.94103 2.98655 2.90850 2.10685 2.87176 2.10648 2.68011 2.67477 2.08206 2.09169 2.08806 2.67014 2.07505 2.67096 2.06720 2.08674 2.10457 2.08589 2.67380 2.07150 2.67320 2.07169 2.07118 1.78364 2.02811 1.94819 1.96053 1.85071 1.90507 1.94690 1.96479 1.88992 1.90661 1.87226 1.93558 1.91440 1.97708 1.87237 1.89073 2.09123 2.11188 2.08001 1.93370 1.93120 1.92987 1.88513 1.88390 1.89863 2.10398 2.09267 2.08648 2.09968 2.06285 2.12052 1.92021 1.97786 1.91154 1.88223 1.87394 1.89497 2.09556 2.09274 2.09485 2.10083 2.08970 2.09264 2.08619 2.09740 2.09955 0.52850 2.69579 -1.49970 -1.39463 2.76779 0.65923 2.60940 0.48863 -1.61992 1.13331 -0.97528 -3.09399 -2.87657 1.29803 -0.82068 -0.79106 -2.93286 1.26471 1.29090 -0.85089 -2.93651 -2.88255 1.25884 -0.82678 -3.11016 -1.01977 1.08504 1.12298 -3.06981 -0.96500 -0.97716 1.11322 -3.06515 2.90125 -0.25324 -1.27563 1.85307 0.79944 -2.35505 3.11233 -0.03982 -0.01660 3.11444 -3.11692 0.04201 0.01185 -3.11240 0.00898 3.14106 -3.12210 0.00999 0.00049 -3.13521 3.12416 -0.01155 0.00352 3.13482 -3.12856 0.00275 -0.00824 -3.13953 3.12746 -0.00383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000027 0.007355 0.001485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.157254e-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 R27 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 4 21 3 9 18 4 6 13 5 14 7 8 15 16 17 10 19 11 20 22 23 24 12 25 12 26 27 1.4576 1.0123 1.4906 1.4797 1.0271 1.5805 1.5392 1.115 1.5197 1.1147 1.4182 1.4154 1.1018 1.1069 1.105 1.413 1.0981 1.4134 1.0939 1.1043 1.1138 1.1038 1.4149 1.0962 1.4146 1.0963 1.096 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 4 3 3 9 2 2 2 4 4 6 1 1 1 3 3 5 4 4 7 3 3 3 15 15 16 5 5 10 5 5 11 2 2 2 22 22 23 7 7 12 8 8 12 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 21 9 18 18 4 6 13 6 13 13 3 5 14 5 14 14 7 8 8 15 16 17 16 17 17 10 19 19 11 20 20 22 23 24 23 24 24 12 25 25 12 26 26 11 27 27 102.2342 116.21 111.6429 112.3425 106.0599 109.1472 111.5644 112.5817 108.2734 109.2143 107.2937 110.8889 109.6972 113.2848 107.2719 108.3124 119.8157 121.0029 119.1774 110.7822 110.6424 110.5824 108.0082 107.946 108.7874 120.5493 119.902 119.5461 120.3023 118.2166 121.4733 110.0453 113.3312 109.5329 107.8284 107.3558 108.5567 120.0665 119.9032 120.0281 120.3681 119.7286 119.9024 119.5299 120.1721 120.2953 -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 = -0.0001|-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|-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 D57 D58 D59 D60 D61 D62 21 21 21 9 9 9 18 18 18 3 3 3 18 18 18 2 2 2 6 6 6 13 13 13 2 2 2 4 4 4 13 13 13 1 1 3 3 14 14 4 4 8 8 4 4 7 7 5 5 19 19 5 5 20 20 7 7 25 25 8 8 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 4 4 4 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 5 14 4 6 13 4 6 13 22 23 24 22 23 24 1 5 14 1 5 14 1 5 14 15 16 17 15 16 17 15 16 17 7 8 7 8 7 8 10 19 10 19 11 20 11 20 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 30.3517 154.5435 -85.864 -79.9169 158.5529 37.7683 149.4526 27.9225 -92.8622 65.0312 -55.7863 -177.1696 -164.6696 74.5129 -46.8704 -45.3683 -168.0887 72.438 73.9316 -48.7888 -168.2622 -165.2257 72.0539 -47.4194 -178.3212 -58.5643 62.0387 64.1913 -176.0517 -55.4487 -56.1109 63.646 -175.751 166.1548 -14.5782 -73.139 106.128 45.7363 -134.9966 178.3378 -2.2548 -0.9426 178.4648 -178.607 2.3948 0.6646 -178.3336 0.5193 179.9715 -178.8901 0.562 0.0348 -179.6325 178.9998 -0.6675 0.1884 179.5976 -179.263 0.1461 -0.4647 -179.8731 179.202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:6,9,12,10,11,7,8,3,5,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s3;s5;s5;s2;s7;s8;s10s11;s3;s4;s6;s6;s6;s2;s7;s8;s1;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.896073 0.000000 2.438512 1.468386 0.000000 1.430221 2.462642 1.545332 0.000000 2.363625 3.829680 2.560956 1.513761 0.000000 2.941257 2.425436 1.529893 2.558574 3.097279 0.000000 3.595023 4.616926 3.370144 2.500269 1.383889 4.111480 0.000000 2.698702 4.644227 3.370036 2.500285 1.383989 3.298184 2.415944 0.000000 3.423057 1.452452 2.400345 2.840394 4.234050 3.732006 4.722506 5.312792 0.000000 4.703932 5.931598 4.598090 3.782005 2.396746 5.064926 1.394864 2.789544 6.109718 0.000000 4.060448 5.952932 4.598072 3.782155 2.396998 4.430298 2.789842 1.394902 6.576722 2.415904 0.000000 4.889767 6.499656 5.102484 4.281499 2.767739 5.197655 2.416162 2.415940 6.914147 1.394935 1.394809 0.000000 3.382281 2.102120 1.097845 2.177984 2.801226 2.136404 3.171090 3.779501 2.664971 4.342553 4.804875 5.037234 0.000000 2.037719 2.731873 2.213832 1.095086 2.102317 3.522189 2.589648 3.298721 2.507480 3.951525 4.448715 4.707239 2.575263 0.000000 3.400101 3.389161 2.182590 2.880618 2.847499 1.094101 3.746120 2.809174 4.563155 4.449768 3.695757 4.428693 2.452709 3.890024 0.000000 3.916045 2.631451 2.172141 3.507269 4.115639 1.096749 4.997461 4.349577 3.998485 5.932136 5.397632 6.104956 2.498532 4.359028 1.754173 0.000000 2.616337 2.752679 2.194427 2.805046 3.421942 1.095539 4.648989 3.333223 4.098432 5.576174 4.537797 5.530254 3.071225 3.813420 1.776513 1.766928 0.000000 2.605638 1.018801 2.064376 2.714363 4.131495 2.620911 5.122952 4.735633 2.039860 6.412885 6.107998 6.830651 2.958454 3.077225 3.662531 2.893377 2.519732 0.000000 3.976924 4.483568 3.436311 2.715371 2.157748 4.483800 1.086016 3.403459 4.292989 2.148760 3.875825 3.396922 3.037284 2.422774 4.291952 5.255373 5.127092 5.122308 0.000000 2.424558 4.553131 3.452917 2.736411 2.170157 3.069608 3.411110 1.085811 5.405717 3.874961 2.135353 3.387951 4.107789 3.669913 2.735847 4.109640 2.761358 4.428713 4.317372 0.000000 0.971746 2.561255 2.638503 1.957467 3.205178 3.284322 4.328794 3.664606 2.951578 5.532962 5.030520 5.822286 3.629880 2.248275 3.976990 4.092663 2.907078 2.061845 4.525107 3.342739 0.000000 3.019764 2.131616 2.847972 2.688618 4.096291 4.198547 4.617514 5.160887 1.093926 6.005252 6.432552 6.789157 3.288565 2.105674 4.979912 4.677203 4.380172 2.344822 4.219370 5.245817 2.450767 0.000000 3.987984 2.128286 2.584944 3.040547 4.186152 4.026355 4.358832 5.414082 1.095379 5.707044 6.548580 6.671847 2.388576 2.568641 4.678184 4.267968 4.622992 2.962116 3.737144 5.707467 3.724012 1.792064 0.000000 4.319060 2.076576 3.326216 3.901618 5.320680 4.487944 5.806586 6.360545 1.095507 7.191480 7.645809 8.005600 3.556680 3.566489 5.407130 4.552281 4.791652 2.457555 5.327614 6.377652 3.692993 1.749697 1.756815 0.000000 5.667187 6.685226 5.399941 4.652753 3.382967 5.967548 2.154078 3.875600 6.714301 1.086056 3.400044 2.154036 4.984424 4.654893 5.351821 6.762338 6.563561 7.253520 2.472746 4.960981 6.443237 6.629087 6.168258 7.765989 0.000000 4.700025 6.718598 5.399505 4.653076 3.383379 4.988632 3.875957 2.154382 7.457786 3.400063 1.086118 2.153883 5.688538 5.394411 4.208272 5.911621 4.939237 6.769205 4.961935 2.452730 5.663937 7.307593 7.509246 8.502874 4.296851 0.000000 5.940261 7.566336 6.153038 5.367514 3.853753 6.167068 3.400272 3.400160 7.982025 2.154105 2.154076 1.086015 6.035858 5.771011 5.320529 7.030443 6.493984 7.902623 4.292366 4.280195 6.881635 7.860062 7.699766 9.072608 2.480795 2.480690 0.000000 1.9516931 0.5492579 0.5084115 -9.90049 -9.89648 -9.89546 -9.89406 -9.89352 -9.88831 -9.87104 -0.95406 -0.84170 -0.78277 -0.70854 -0.67596 -0.67268 -0.61601 -0.59955 -0.55163 -0.54127 -0.51706 -0.46458 -0.46175 -0.44664 -0.42177 -0.40864 -0.39591 -0.39051 -0.37563 -0.36856 -0.36178 -0.34559 -0.32538 -0.31896 -0.31481 -0.30622 -0.30021 -0.29352 -0.27321 -0.23141 -0.22126 -0.22057 -0.17179 -0.02846 -0.02571 0.01789 0.08801 0.09150 0.09954 0.10611 0.11253 0.12466 0.13803 0.14185 0.14653 0.15082 0.15957 0.16630 0.17382 0.17909 0.18622 0.18873 0.20259 0.21287 0.21683 0.22419 0.23654 0.24623 0.25423 0.26683 0.28063 0.28733 0.29012 0.31190 0.32353 0.32963 0.34571 0.34879 0.35934 0.37304 0.37628 0.38024 0.38722 0.40675 0.41580 0.42166 0.42502 0.43250 0.43706 0.46039 0.47439 0.49314 0.50269 0.52023 0.53210 0.54657 0.55890 0.60693 0.61518 0.62767 0.64546 0.67375 0.68261 0.70710 0.73073 0.74848 0.77244 0.79360 0.82708 0.86853 0.91538 0.92033 0.93818 0.95250 0.96377 0.97209 1.01555 1.04273 1.05907 1.07536 1.08725 1.09794 1.10654 1.11478 1.12912 1.16155 1.17701 1.22616 1.24450 1.28514 1.32956 1.35308 1.38587 1.50346 1.54365 1.75581 22.32767 22.51695 22.56925 22.57191 22.58501 22.65215 22.66877 22.69969 22.71150 22.81822 31.51613 41.53292 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 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 -18.76220 -13.98435 -9.94347 -9.92495 -9.91273 -9.90049 -9.89648 -9.89546 -9.89406 -9.89352 -9.88831 -9.87104 -0.95406 -0.84170 -0.78277 -0.70854 -0.67596 -0.67268 -0.61601 -0.59955 -0.55163 -0.54127 -0.51706 -0.46458 -0.46175 -0.44664 -0.42177 -0.40864 -0.39591 -0.39051 -0.37563 -0.36856 -0.36178 -0.34559 -0.32538 -0.31896 -0.31481 -0.30622 -0.30021 -0.29352 -0.27321 -0.23141 -0.22126 -0.22057 -0.17179 -0.02846 -0.02571 0.01789 0.08801 0.09150 0.09954 0.10611 0.11253 0.12466 0.13803 0.14185 0.14653 0.15082 0.15957 0.16630 0.17382 0.17909 0.18622 0.18873 0.20259 0.21287 0.21683 0.22419 0.23654 0.24623 0.25423 0.26683 0.28063 0.28733 0.29012 0.31190 0.32353 0.32963 0.34571 0.34879 0.35934 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AuxInfo=1/0/N:6,9,12,10,11,7,8,3,5,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s3;s5;s5;s2;s7;s8;s10s11;s3;s4;s6;s6;s6;s2;s7;s8;s1;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.659687 0.000000 2.447935 1.490559 0.000000 1.457612 2.454238 1.580525 0.000000 2.452291 3.826227 2.589688 1.519693 0.000000 3.105964 2.468958 1.539158 2.595258 3.006640 0.000000 3.762372 4.637507 3.272001 2.542468 1.418240 3.744624 0.000000 2.791565 4.696414 3.579833 2.555126 1.415398 3.515485 2.443768 0.000000 3.503665 1.479742 2.521845 3.166494 4.608334 3.806167 5.189036 5.680354 0.000000 4.901194 5.966546 4.547966 3.845874 2.458676 4.709028 1.412991 2.826596 6.591304 0.000000 4.199811 6.012674 4.774490 3.852282 2.453572 4.530529 2.820075 1.413445 6.984453 2.444613 0.000000 5.080824 6.556778 5.175103 4.362161 2.842758 5.046158 2.449864 2.453688 7.379679 1.414921 1.414600 0.000000 3.390143 2.164847 1.114961 2.201429 2.926431 2.177542 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3.582383 3.425526 1.093921 5.654075 3.920167 2.192951 3.453374 4.524035 3.616284 3.448246 4.651610 3.094575 5.119460 4.331413 0.000000 1.012251 1.946099 2.295085 1.942835 3.229948 3.006404 4.452790 3.682060 2.837137 5.677624 5.094235 5.946240 3.303298 2.474663 3.782796 3.739181 2.676105 2.615718 4.670444 3.234908 0.000000 3.214367 2.128229 2.833116 2.898274 4.329373 4.285850 4.894335 5.428226 1.104312 6.304161 6.725902 7.104339 2.997720 2.335231 5.015233 4.683859 4.619903 2.989388 4.473689 5.429965 2.750516 0.000000 4.340711 2.176135 2.819289 3.676735 4.951714 4.075627 5.249841 6.160468 1.113772 6.619624 7.362970 7.565296 2.523871 3.340612 4.800777 4.079863 4.710829 2.602245 4.645906 6.300911 3.789419 1.792522 0.000000 4.135685 2.121393 3.454750 4.096536 5.585024 4.557171 6.258729 6.554613 1.103828 7.659913 7.903402 8.391495 3.714998 3.888226 5.509751 4.588653 4.804760 2.376494 5.874766 6.393419 3.305026 1.779098 1.800396 0.000000 5.881054 6.717979 5.294043 4.719090 3.449669 5.504737 2.177739 3.922755 7.213582 1.096190 3.439642 2.180820 4.918304 4.819538 4.675737 6.262085 6.080565 7.374136 2.500987 5.016235 6.614381 6.925836 7.095968 8.307589 0.000000 4.821797 6.792438 5.639123 4.729686 3.444107 5.233238 3.916318 2.176351 7.845514 3.438935 1.096293 2.179264 6.120316 5.459488 4.585491 6.215395 4.957887 7.296833 5.014182 2.528322 5.709094 7.600085 8.298277 8.705424 4.347094 0.000000 6.145129 7.631906 6.232676 5.458172 3.938783 6.010392 3.443727 3.447385 8.461133 2.182231 2.183261 1.096027 6.269740 5.908618 5.100307 6.885221 6.188716 8.205503 4.346563 4.363367 7.020219 8.186658 8.612332 9.479563 2.514346 2.514033 0.000000 2.0307049 0.5069962 0.4848683 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= 148 148 149 149 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 26403 LenC2= 4985 LenP2D= 17275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.06D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.046834634801 -519.125386709607 -0.078552074806 -519.293017519986 -0.167630810379 -519.299338054422 -0.006320534437 -519.303352798231 -0.004014743808 -519.303676161025 -0.000323362794 -519.303690700836 -0.000014539811 -519.303692610244 -0.000001909408 -519.303612064421 0.000080545822 -519.303612201124 -0.000000136703 -519.303612197246 0.000000003878 -519.303612251374 -0.000000054128 -519.303612254285 -0.000000002911 -519.303612254393 -0.000000000108 -519.303612254403 -0.000000000010 -519.303612254406 -0.000000000004 -519.303612254 16 5.174898743936e+02 -2.637264262970e+03 8.865136443167e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943679. IVT= 88804 IEndB= 88804 NGot= 2818572288 MDV= 2754350010 LenX= 2754350010 LenY= 2754327069 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.90559809e-01 4.40042063e-01 -1.61929148e-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 27 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005468625 -0.021758530 -0.015252542 0.002050572 0.008388171 0.013531759 -0.001044826 -0.014962237 0.003429781 0.026316123 0.007333065 0.007196737 -0.034661647 -0.001504707 -0.006536445 0.004150116 -0.002146788 0.007149528 0.006325627 0.013253691 0.005525705 0.012358695 -0.019814845 0.000504033 -0.025480044 0.007650792 -0.004291555 0.006423222 0.011000063 0.004634652 0.005409076 -0.008906887 -0.000642332 0.013932962 0.000402035 0.002727460 -0.000299016 0.006574533 0.001711484 -0.005745559 0.011817879 0.004942610 0.006611061 -0.001067570 -0.000101026 -0.005429954 0.002388406 0.002387727 0.000469395 -0.003126751 -0.006040004 -0.005291399 -0.012132576 -0.000289705 -0.005011921 0.005653867 -0.000717126 -0.006745460 -0.000655733 -0.003721960 -0.015674892 -0.002306551 -0.009259692 0.005464475 0.009426122 -0.011700172 0.004298862 0.000844025 0.003067963 -0.007924816 0.003463498 -0.000517088 0.003561311 0.005702762 0.001709329 0.003579649 -0.005721523 -0.000613839 0.006889765 0.000205790 0.001164718 0.034661647 0.009207841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.330670540582 -519.330714926169 -0.000044385587 -519.330714848950 0.000000077219 -519.330715120852 -0.000000271903 -519.330715143835 -0.000000022983 -519.330715148700 -0.000000004865 -519.330715148964 -0.000000000264 -519.330715148957 0.000000000008 -519.330715148976 -0.000000000020 -519.330715149 9 5.166142346794e+02 -2.611917580342e+03 8.745104690139e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943679. IVT= 88804 IEndB= 88804 NGot= 2818572288 MDV= 2754350010 LenX= 2754350010 LenY= 2754327069 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= 11325 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 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 -18.731788 -14.003735 -9.942952 -9.937997 -9.924616 -9.904605 -9.899793 -9.898480 -9.897584 -9.896914 -9.889855 -9.886390 -0.911863 -0.831800 -0.767621 -0.702158 -0.671722 -0.664317 -0.607997 -0.603984 -0.546350 -0.534786 -0.501706 -0.453043 -0.440181 -0.428882 -0.428313 -0.413086 -0.395152 -0.377938 -0.372760 -0.362102 -0.360549 -0.348040 -0.330703 -0.323686 -0.317085 -0.305700 -0.295289 -0.289417 -0.258382 -0.218342 -0.215949 -0.203175 -0.189319 -0.030749 -0.027261 0.050650 0.084150 0.088838 0.095809 0.106275 0.110537 0.111763 0.125360 0.136344 0.137316 0.146815 0.153983 0.156251 0.165562 0.171900 0.175216 0.186982 0.194375 0.202789 0.210910 0.219663 0.226017 0.232200 0.248334 0.258429 0.273074 0.280867 0.284309 0.290666 0.311089 0.314389 0.333362 0.344518 0.348566 0.356669 0.366602 0.377402 0.379453 0.394413 0.407615 0.414105 0.419520 0.430197 0.435363 0.447873 0.464912 0.472169 0.501937 0.514580 0.526817 0.540881 0.571693 0.592543 0.617532 0.624626 0.636283 0.664645 0.671348 0.696843 0.727363 0.739372 0.777413 0.809683 0.836816 0.857312 0.906145 0.916026 0.934433 0.952768 0.968655 0.981088 0.999477 1.018111 1.041079 1.060333 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1.946823 1.864740 2.099968 1.620943 1.886509 1.875422 1.936093 1.709922 1.889142 1.732676 2.310542 2.046800 2.241931 1.894016 1.924668 1.862808 1.808553 2.020879 2.273466 2.074531 2.277245 2.203914 2.776243 2.433908 1.927673 2.166213 2.569895 2.466966 2.399759 2.652433 2.655729 2.891439 2.841548 2.957587 2.961215 2.995048 2.909307 3.024813 2.937753 2.831175 2.840103 2.953537 2.781341 2.732628 2.666697 2.766274 2.686450 2.748242 2.616321 2.601930 2.625867 2.700278 2.822596 2.757010 3.227655 3.445617 2.929385 4.986577 57.409093 57.406513 57.400992 57.406117 57.407470 57.399089 57.385557 57.386549 57.396291 57.381634 80.071884 105.846887 5.166142346794D+02 PT3281.600S 2017-04-14T07:42:32.000+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 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.435869 -0.236620 -0.170181 -0.273510 0.473044 -0.739656 -0.468975 -0.351999 -0.684864 -0.234332 -0.251156 -0.246853 0.242909 0.239617 0.238544 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0.29300 -0.73053 -0.15126 0.29249 0.48844 -0.54787 -0.10964 0.16309 -0.50877 1.87441 0.06548 0.60975 -1.79638 -1.45641 2.81853 1.05506 -0.35553 -0.01139 0.01271 -2.19351 0.08841 -0.09775 0.07546 -0.07561 -0.00743 -0.06076 0.03352 0.01245 -0.07382 0.02646 -0.03539 -0.00305 0.00126 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13234 0.85946 0.94164 0.92742 1.08726 1.17661 1.17715 0.30520 0.42084 0.44071 1.15935 0.83109 0.82493 0.77155 0.91669 0.98677 1.14080 0.14722 0.20704 0.41737 1.17444 0.81411 0.73472 0.55638 0.77739 0.91358 0.87289 0.01925 0.14200 0.09640 1.17442 0.81397 0.73681 0.62159 0.89076 0.85572 0.80612 0.08712 0.13730 0.07801 1.17440 0.81391 0.75579 0.41893 0.89197 0.88843 0.80468 -0.14896 -0.13852 0.10519 1.17421 0.81430 0.72242 0.70906 0.92913 0.88298 0.90666 0.23260 0.16568 0.19257 1.17437 0.81406 0.74909 0.54932 0.91094 0.89554 0.81006 0.11232 0.18938 0.21099 1.17439 0.81403 0.75238 0.56029 0.90903 0.89365 0.80913 0.04832 0.20636 0.22584 1.17427 0.81443 0.73313 0.68869 0.91088 0.83287 0.93464 0.19557 0.12760 0.21310 1.17442 0.81415 0.75500 0.51989 0.90563 0.89279 0.80455 0.02495 0.11777 0.22274 1.17442 0.81414 0.75485 0.52417 0.91220 0.89239 0.79737 0.04490 0.13280 0.18036 1.17442 0.81418 0.75452 0.53215 0.92407 0.87692 0.80171 0.14968 0.03155 0.18434 0.51578 0.27402 0.51721 0.27818 0.50840 0.24108 0.51085 0.28744 0.50687 0.25985 0.50210 0.21161 0.51655 0.25721 0.51069 0.20667 0.46196 0.17142 0.51386 0.24208 0.51082 0.28247 0.51222 0.26093 0.51658 0.26215 0.51635 0.26144 0.51625 0.25935 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 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.468620 -0.402795 -0.101168 -0.201817 0.434186 -0.729615 -0.416077 -0.393418 -0.625183 -0.231911 -0.227610 -0.243549 0.210194 0.204601 0.250511 0.201718 0.233279 0.286293 0.226242 0.282644 0.366618 0.244055 0.206703 0.226849 0.221270 0.222204 0.224395 0.00000 -9.88180846e-01 3.87323344e-01 1.03428618e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5117 0.9845 2.6289 3.7668 -58.6352 -69.5975 -79.1633 -2.0362 -0.9683 0.3088 10.4968 -0.4655 -10.0313 -2.0362 -0.9683 0.3088 -12.2246 1.9610 20.6750 5.4506 -4.1970 12.9064 0.9422 3.7789 3.8510 11.7814 -2187.6188 -453.5777 -432.3731 24.2025 -17.1224 36.8512 -3.3671 -57.5148 -27.0506 -467.7498 -484.7518 -139.0554 4.5815 -14.5455 15.3235 0 -519.3307151 5.038E-9 4.396E-5 7.8041117,-0.3460993,-7.4580124,-1.5138325,-0.7198962,0.229561 C01 [X(C10H15N1O1)] -0.9881808 0.3873233 1.0342862 @ 0.000077222 -0.000023218 -0.000084068 -0.000075604 -0.000037402 -0.000076949 0.000190377 -0.000043100 0.000081646 -0.000028962 0.000047956 0.000073886 -0.000025012 0.000008816 0.000013280 0.000002945 0.000022149 -0.000006929 0.000000933 -0.000014692 0.000020655 0.000084360 -0.000034647 -0.000008347 -0.000112264 0.000160923 -0.000031025 -0.000003200 -0.000003667 -0.000003081 -0.000030402 0.000014122 0.000000331 -0.000001405 0.000006978 0.000001634 -0.000016572 -0.000006845 -0.000036692 -0.000019096 -0.000017121 -0.000008581 0.000004972 -0.000017947 0.000008291 0.000004695 -0.000019712 -0.000020988 0.000013551 0.000002843 -0.000014570 0.000019427 0.000004439 -0.000000111 -0.000002183 0.000002500 -0.000002591 -0.000031737 0.000030728 -0.000006523 -0.000097428 0.000003285 0.000069692 0.000014802 -0.000032005 0.000024864 0.000010779 -0.000042139 -0.000001788 0.000015522 -0.000016877 0.000006908 0.000001857 -0.000004118 0.000004593 0.000006139 0.000009988 -0.000007439 -0.000003718 -0.000001237 0.000003903 150.11309999999997 AuxInfo=1/0/N:6,9,12,10,11,7,8,3,5,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s3;s5;s5;s2;s7;s8;s10s11;s3;s4;s6;s6;s6;s2;s7;s8;s1;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000005032 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:6,9,12,10,11,7,8,3,5,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s3;s5;s5;s2;s7;s8;s10s11;s3;s4;s6;s6;s6;s2;s7;s8;s1;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23391.inp" -scrdir="/scratch/" chk=000005032-Freq.chk nprocshared=12 mem=21GB #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 000005032 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000352 0.000075 0.052550 0.019842 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.847692e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 701.4621669740 150 348 150 45 45 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 27 27 27 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 0 150.11309999999997 AuxInfo=1/0/N:6,9,12,10,11,7,8,3,5,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s3;s5;s5;s2;s7;s8;s10s11;s3;s4;s6;s6;s6;s2;s7;s8;s1;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.659687 0.000000 2.447935 1.490558 0.000000 1.457612 2.454238 1.580525 0.000000 2.452291 3.826227 2.589687 1.519693 0.000000 3.105964 2.468957 1.539158 2.595258 3.006640 0.000000 3.762371 4.637506 3.272000 2.542467 1.418239 3.744625 0.000000 2.791565 4.696414 3.579832 2.555125 1.415397 3.515485 2.443768 0.000000 3.503665 1.479742 2.521845 3.166495 4.608335 3.806167 5.189036 5.680355 0.000000 4.901194 5.966545 4.547966 3.845874 2.458676 4.709029 1.412991 2.826596 6.591305 0.000000 4.199812 6.012674 4.774489 3.852282 2.453572 4.530530 2.820075 1.413445 6.984454 2.444613 0.000000 5.080824 6.556778 5.175103 4.362161 2.842757 5.046159 2.449864 2.453689 7.379680 1.414922 1.414600 0.000000 3.390143 2.164847 1.114961 2.201429 2.926430 2.177542 3.105205 4.133811 2.680251 4.371988 5.154246 5.256546 0.000000 2.112477 2.768563 2.187898 1.114730 2.148633 3.518197 2.729004 3.340974 2.922743 4.097544 4.525721 4.833998 2.416909 0.000000 3.615341 3.434375 2.187757 2.884134 2.716116 1.101765 3.199450 3.121587 4.655515 3.918710 3.857306 4.207441 2.497283 3.807302 0.000000 4.044420 2.717049 2.189853 3.556907 4.061956 1.106898 4.641337 4.601732 3.970469 5.572484 5.541929 5.973112 2.546813 4.356546 1.786941 0.000000 2.784623 2.743425 2.187626 2.812700 3.234108 1.104953 4.270965 3.354327 4.203838 5.164407 4.437591 5.237420 3.100913 3.857456 1.784662 1.798317 0.000000 3.410925 1.027122 2.099062 3.322116 4.563102 2.491872 5.370097 5.307693 2.097654 6.630346 6.580934 7.159964 2.698186 3.763991 3.558432 2.344190 2.705344 0.000000 4.140078 4.496760 3.224613 2.746199 2.184004 3.991684 1.098071 3.440609 4.775841 2.175437 3.917998 3.441601 2.729206 2.584661 3.586267 4.738909 4.703373 5.259629 0.000000 2.381049 4.575520 3.734715 2.736814 2.159661 3.582383 3.425526 1.093921 5.654076 3.920167 2.192951 3.453374 4.524034 3.616284 3.448246 4.651610 3.094575 5.119460 4.331414 0.000000 1.012251 1.946099 2.295084 1.942836 3.229948 3.006403 4.452790 3.682060 2.837137 5.677624 5.094236 5.946241 3.303298 2.474664 3.782795 3.739181 2.676105 2.615717 4.670445 3.234908 0.000000 3.214367 2.128229 2.833116 2.898275 4.329374 4.285850 4.894336 5.428226 1.104312 6.304161 6.725902 7.104339 2.997721 2.335231 5.015233 4.683860 4.619903 2.989388 4.473689 5.429965 2.750516 0.000000 4.340711 2.176135 2.819289 3.676735 4.951714 4.075626 5.249841 6.160467 1.113772 6.619624 7.362970 7.565295 2.523871 3.340612 4.800776 4.079863 4.710829 2.602245 4.645905 6.300911 3.789419 1.792522 0.000000 4.135685 2.121393 3.454750 4.096537 5.585025 4.557171 6.258729 6.554613 1.103828 7.659913 7.903403 8.391495 3.714998 3.888226 5.509751 4.588653 4.804760 2.376493 5.874766 6.393419 3.305026 1.779099 1.800397 0.000000 5.881053 6.717979 5.294042 4.719089 3.449669 5.504737 2.177739 3.922755 7.213582 1.096190 3.439642 2.180819 4.918303 4.819538 4.675737 6.262085 6.080564 7.374136 2.500988 5.016234 6.614381 6.925836 7.095968 8.307589 0.000000 4.821798 6.792438 5.639123 4.729686 3.444107 5.233239 3.916317 2.176351 7.845514 3.438935 1.096293 2.179264 6.120315 5.459488 4.585491 6.215394 4.957887 7.296832 5.014183 2.528322 5.709094 7.600085 8.298276 8.705424 4.347093 0.000000 6.145129 7.631905 6.232675 5.458171 3.938782 6.010392 3.443726 3.447385 8.461133 2.182231 2.183261 1.096027 6.269739 5.908618 5.100307 6.885220 6.188715 8.205503 4.346563 4.363367 7.020219 8.186658 8.612331 9.479562 2.514346 2.514034 0.000000 C10H15NO 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 0 150.11309999999997 AuxInfo=1/0/N:6,9,12,10,11,7,8,3,5,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s4;s3;s5;s5;s2;s7;s8;s10s11;s3;s4;s6;s6;s6;s2;s7;s8;s1;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0307050 0.5069962 0.4848683 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= 26403 LenC2= 4985 LenP2D= 17275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.06D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.102541852118 -519.169392637066 -0.066850784948 -519.317037741790 -0.147645104724 -519.325528481498 -0.008490739708 -519.330308498603 -0.004780017105 -519.330680618651 -0.000372120048 -519.330696513987 -0.000015895336 -519.330699486599 -0.000002972612 -519.330713555264 -0.000014068664 -519.330713730962 -0.000000175699 -519.330713726784 0.000000004178 -519.330713786874 -0.000000060090 -519.330713792174 -0.000000005300 -519.330713792327 -0.000000000153 -519.330713792343 -0.000000000016 -519.330713792362 -0.000000000019 -519.330713792 16 5.166141779356e+02 -2.611917432995e+03 8.745103742934e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943931. IVT= 89056 IEndB= 89056 NGot= 2818572288 MDV= 2754349758 LenX= 2754349758 LenY= 2754326817 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862810. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.63D-15 1.19D-09 XBig12= 2.22D+02 6.42D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 4.67D+01 1.51D+00. 81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 1.68D-01 6.28D-02. 81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 2.75D-05 7.40D-04. 41 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 4.99D-09 7.71D-06. 3 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 3.69D-13 5.53D-08. 2 vectors produced by pass 6 Test12= 5.63D-15 1.19D-09 XBig12= 2.07D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 370 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.027 -0.966 112.602 7.130 -1.445 77.495 247.747 0.399 228.420 19.230 -0.361 119.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT876.600S 2017-04-14T07:44:05.000+02:00 -18.73181 -14.00373 -9.94294 -9.93799 -9.92462 -9.90461 -9.89979 -9.89848 -9.89759 -9.89692 -9.88986 -9.88639 -0.91187 -0.83180 -0.76762 -0.70215 -0.67172 -0.66432 -0.60800 -0.60398 -0.54635 -0.53479 -0.50171 -0.45304 -0.44018 -0.42888 -0.42831 -0.41308 -0.39515 -0.37794 -0.37276 -0.36210 -0.36055 -0.34804 -0.33071 -0.32369 -0.31709 -0.30571 -0.29529 -0.28942 -0.25838 -0.21834 -0.21595 -0.20318 -0.18932 -0.03075 -0.02726 0.05066 0.08415 0.08885 0.09581 0.10627 0.11053 0.11176 0.12536 0.13634 0.13732 0.14682 0.15399 0.15626 0.16556 0.17190 0.17521 0.18698 0.19437 0.20280 0.21091 0.21967 0.22602 0.23222 0.24833 0.25843 0.27308 0.28086 0.28431 0.29066 0.31107 0.31439 0.33338 0.34454 0.34857 0.35668 0.36659 0.37739 0.37947 0.39442 0.40760 0.41400 0.41949 0.43022 0.43536 0.44787 0.46489 0.47215 0.50193 0.51458 0.52681 0.54088 0.57169 0.59253 0.61753 0.62457 0.63627 0.66464 0.67136 0.69682 0.72738 0.73938 0.77742 0.80969 0.83683 0.85732 0.90614 0.91603 0.93444 0.95276 0.96866 0.98109 0.99949 1.01811 1.04106 1.06037 1.06767 1.07637 1.10531 1.11176 1.11963 1.14195 1.16183 1.18257 1.20504 1.27155 1.29320 1.36046 1.36844 1.46887 1.50292 1.77805 22.33026 22.50060 22.54978 22.56474 22.58456 22.64307 22.64791 22.68017 22.69290 22.78791 31.48666 41.56952 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 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.468609 -0.402763 -0.101227 -0.201554 0.434129 -0.729710 -0.416012 -0.393545 -0.625194 -0.231967 -0.227542 -0.243542 0.210177 0.204469 0.250509 0.201728 0.233308 0.286287 0.226231 0.282725 0.366634 0.244046 0.206706 0.226851 0.221292 0.222181 0.224391 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.101974 -0.116475 0.108950 0.002915 0.434129 -0.044165 -0.189780 -0.110821 0.052409 -0.010675 -0.005360 -0.019151 0.00000 -9.48630635e-01 8.39721926e-01 7.69079944e-01 1.54026514e+02 -9.65880969e-01 1.12601758e+02 7.13017531e+00 -1.44496384e+00 7.74954695e+01 -10.9054 -0.0009 -0.0008 -0.0004 1.8940 12.2170 46.9196 54.7178 84.9256 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 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|A|A|A 46.9086 54.5611 84.9014 100.1176 179.4092 195.1383 207.5578 237.3784 248.4913 306.3184 359.5979 390.4774 405.1291 452.0174 502.8214 608.4442 616.7684 650.8325 698.3558 706.5118 740.8922 758.8481 807.4407 835.9229 856.6893 902.0977 924.9241 974.8733 978.9843 989.0864 1000.3217 1025.7227 1047.6573 1061.5631 1067.0677 1091.8659 1112.6710 1138.7338 1169.4971 1178.3184 1201.4721 1207.3149 1234.6476 1283.4664 1294.0240 1327.4503 1332.7473 1386.2912 1386.6914 1397.5255 1436.7794 1437.6961 1440.8758 1465.7648 1472.7001 1479.2251 1484.3518 1493.5165 1593.2645 1615.2809 2899.2590 2916.5646 2921.9312 2983.2889 3035.9367 3073.6236 3086.0258 3105.2212 3105.8698 3122.6406 3136.3063 3155.2920 3170.7631 3204.3642 3471.8615 3.5071 3.6423 3.6198 1.9974 1.2968 1.1653 3.5792 3.2020 3.2413 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