Gaussian 09 GINC-KIMIK2021 CBGUSER 000219691 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:13,12,9,10,11,8,15,16,5,14,7,6,3,4,2,1/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:26OON1N1C3C3C3C3C3C3C3CCC3C2C2HHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s7s9;s5;s1;s2;s11;s3s14;s4s14;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18636.inp" -scrdir="/scratch/" chk=000219691.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 000219691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 5 6 6 7 8 9 9 10 11 11 12 12 12 13 13 13 14 14 6 12 7 13 15 16 8 9 11 7 8 10 17 10 18 19 14 20 21 22 23 24 25 26 15 16 1.3823 1.4514 1.3676 1.4525 1.1557 1.1563 1.4101 1.4037 1.4626 1.4272 1.3914 1.4029 1.0889 1.3951 1.0905 1.091 1.3541 1.1021 1.0953 1.0974 1.0936 1.0958 1.0947 1.0962 1.4353 1.4327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 8 9 1 1 7 2 2 6 5 5 6 5 5 10 7 7 9 5 5 14 1 1 1 21 21 22 2 2 2 24 24 25 11 11 15 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 12 13 9 11 11 7 8 8 6 10 10 6 17 17 10 18 18 9 19 19 14 20 20 21 22 23 22 23 23 24 25 26 25 26 26 15 16 16 117.1753 118.4316 119.7008 121.6524 118.6439 115.3695 124.6252 119.9984 127.6667 112.9448 119.3847 120.169 119.7378 120.0828 120.5285 120.3991 119.0672 120.1972 118.7851 121.0173 126.4422 114.7576 118.7908 110.7763 101.5661 110.0701 111.0179 111.9498 111.0068 110.021 110.036 101.6479 111.1255 111.7774 111.8489 120.6886 124.6149 114.6926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 3 4 3 4 15 16 15 16 14 14 14 14 20 1 20 1 -1 -1 -2 -2 179.6949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9583 180.0505 179.911 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 12 12 6 6 6 13 13 7 7 7 9 9 11 11 8 8 11 11 8 8 9 9 1 1 8 8 1 1 7 7 2 2 6 6 5 5 18 18 5 5 20 20 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 6 6 12 12 12 7 7 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 7 8 21 22 23 6 10 24 25 26 6 17 6 17 10 18 10 18 14 20 14 20 2 10 2 10 5 17 5 17 9 19 9 19 7 19 7 19 15 16 15 16 168.1394 -12.8217 -55.106 -173.0883 69.2443 -2.6829 178.0491 61.4911 -61.2736 -179.9356 1.8059 -177.0247 -178.8251 2.3443 -1.4197 179.4121 179.1924 0.0241 36.7038 -144.4303 -143.9207 34.9452 -0.0447 179.1817 -179.1315 0.095 179.8572 -1.3163 -1.1455 177.681 179.6298 -0.5926 0.2947 -179.9276 0.372 -179.4007 179.5512 -0.2214 -179.8837 0.8675 1.2914 -177.9574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 6141 LenP2D= 20739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.91D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00447 0.00794 0.00998 0.01536 0.01746 0.01779 0.01910 0.01971 0.01982 0.02022 0.02072 0.02092 0.02111 0.02116 0.02167 0.02644 0.02706 0.06316 0.07736 0.07798 0.09326 0.09962 0.10036 0.10602 0.10724 0.15470 0.15898 0.15977 0.16000 0.16001 0.16007 0.16017 0.16040 0.16125 0.16277 0.22473 0.23443 0.23713 0.24510 0.24900 0.24986 0.25296 0.25419 0.27718 0.33437 0.33962 0.34055 0.34128 0.34196 0.34221 0.34288 0.34535 0.34694 0.34768 0.35564 0.36454 0.38166 0.38333 0.40017 0.40574 0.40983 0.43520 0.44537 0.45404 0.46596 0.47739 0.49215 0.49907 0.59769 0.61983 1.19483 1.30461 RFO step: Lambda=-2.32580654D-07. 1 2 0.00095850 0.00000063 0.00000049 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.65046 2.78043 2.61650 2.79552 2.26284 2.26440 2.70076 2.69970 2.74031 2.72233 2.65489 2.68235 2.06009 2.64383 2.07054 2.06655 2.63588 2.07654 2.09011 2.07752 2.08999 2.08076 2.08118 2.07942 2.71926 2.71461 2.05245 2.16178 2.05706 2.17786 2.04827 2.04330 2.15068 2.08920 2.22920 1.98594 2.06804 2.12457 2.08657 2.07205 2.10865 2.08798 2.08655 2.11885 2.04429 2.12005 2.28714 2.00017 1.99588 1.94036 1.82975 1.94136 1.91913 1.91362 1.91820 1.93646 1.93617 1.80888 1.91336 1.93409 1.93320 2.08879 2.17389 2.02050 3.13772 3.14306 3.14154 3.14213 3.14007 -0.00221 -1.06704 -3.13995 1.07091 -0.02737 3.11786 1.07693 -1.05433 -3.12970 -0.00022 3.14132 3.14102 -0.00063 -0.00099 -3.14090 3.14093 0.00102 0.00105 3.14147 -3.14090 -0.00048 0.00196 3.13976 -3.13898 -0.00117 -3.13959 0.00205 0.00130 -3.14024 3.13830 -0.00348 -0.00002 3.14139 0.00111 -3.14028 3.14103 -0.00037 3.14067 -0.00085 0.00025 -3.14127 -0.00001 0.00001 0.00004 -0.00001 -0.00011 -0.00008 0.00002 0.00010 -0.00008 0.00000 -0.00001 0.00005 0.00001 -0.00002 -0.00001 0.00000 0.00005 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00002 0.00000 -0.00003 0.00004 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00008 0.00000 -0.00007 0.00006 0.00000 -0.00006 -0.00004 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00012 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00000 -0.00005 -0.00004 -0.00001 0.00005 -0.00015 0.00004 -0.00002 0.00007 0.00005 -0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00005 -0.00004 0.00004 0.00011 0.00002 -0.00009 0.00007 0.00002 -0.00004 0.00002 0.00006 -0.00003 -0.00003 0.00000 -0.00004 0.00005 -0.00002 -0.00002 0.00004 0.00001 -0.00003 0.00002 -0.00017 0.00009 0.00009 0.00003 0.00000 -0.00006 -0.00002 0.00002 0.00003 0.00001 -0.00001 0.00008 -0.00001 -0.00002 -0.00005 0.00005 -0.00019 0.00014 0.00018 0.00081 0.00030 -0.00030 -0.00156 -0.00174 0.00147 0.00148 0.00148 -0.00017 -0.00020 -0.00001 0.00000 0.00002 0.00004 0.00025 0.00018 0.00039 0.00014 -0.00008 0.00002 -0.00021 -0.00025 -0.00015 -0.00012 -0.00001 -0.00019 -0.00016 -0.00002 0.00001 0.00006 -0.00015 -0.00012 -0.00033 0.00020 0.00010 0.00018 0.00007 -0.00025 -0.00014 -0.00003 0.00008 0.00000 0.00012 -0.00011 0.00001 0.00003 0.00003 0.00006 -0.00005 -0.00002 0.00001 0.00003 0.00019 -0.00014 -0.00006 0.00000 0.00005 0.00000 -0.00003 -0.00004 0.00000 0.00013 0.00001 -0.00009 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00003 -0.00008 0.00005 -0.00015 -0.00011 0.00013 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00006 -0.00002 -0.00003 0.00004 -0.00008 0.00003 -0.00002 -0.00013 0.00015 0.00034 0.00007 -0.00041 0.00040 -0.00001 -0.00038 -0.00021 -0.00005 0.00025 0.00005 0.00002 0.00002 -0.00005 -0.00004 -0.00001 -0.00007 0.00013 -0.00006 0.00006 0.00050 -0.00030 -0.00004 0.00011 0.00023 -0.00078 -0.00074 -0.00083 0.00116 0.00081 0.00018 0.00019 0.00017 0.00049 0.00123 0.00074 0.00148 -0.00013 -0.00073 -0.00036 -0.00097 0.00028 0.00085 0.00054 0.00111 -0.00049 -0.00013 -0.00061 -0.00025 -0.00043 -0.00116 -0.00030 -0.00103 0.00092 0.00071 0.00061 0.00040 -0.00042 -0.00020 0.00018 0.00040 0.00061 0.00071 0.00004 0.00015 0.00000 0.00002 0.00009 -0.00005 -0.00006 -0.00003 0.00002 0.00024 -0.00030 -0.00002 -0.00001 0.00012 0.00006 -0.00005 -0.00004 -0.00001 0.00010 0.00003 -0.00012 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00008 -0.00011 0.00009 -0.00004 -0.00009 0.00004 0.00005 0.00001 -0.00004 0.00003 0.00008 -0.00007 -0.00001 0.00005 -0.00007 0.00001 0.00003 -0.00010 0.00007 -0.00001 -0.00017 0.00018 0.00017 0.00015 -0.00032 0.00044 -0.00001 -0.00043 -0.00023 -0.00004 0.00028 0.00007 0.00001 0.00010 -0.00006 -0.00005 -0.00006 -0.00002 -0.00006 0.00008 0.00024 0.00131 0.00000 -0.00034 -0.00145 -0.00150 0.00069 0.00075 0.00065 0.00099 0.00061 0.00017 0.00019 0.00020 0.00053 0.00148 0.00092 0.00187 0.00002 -0.00081 -0.00035 -0.00117 0.00003 0.00071 0.00042 0.00110 -0.00068 -0.00029 -0.00063 -0.00024 -0.00036 -0.00131 -0.00041 -0.00136 0.00112 0.00081 0.00078 0.00047 -0.00068 -0.00035 0.00015 0.00048 0.00061 0.00084 -0.00007 0.00016 2.65046 2.78045 2.61659 2.79547 2.26277 2.26437 2.70078 2.69994 2.74002 2.72231 2.65487 2.68247 2.06015 2.64378 2.07050 2.06654 2.63598 2.07657 2.08999 2.07752 2.09000 2.08073 2.08119 2.07939 2.71934 2.71450 2.05254 2.16174 2.05697 2.17791 2.04831 2.04332 2.15064 2.08923 2.22928 1.98587 2.06803 2.12462 2.08650 2.07206 2.10868 2.08788 2.08662 2.11884 2.04412 2.12023 2.28731 2.00032 1.99555 1.94079 1.82974 1.94093 1.91890 1.91358 1.91848 1.93652 1.93618 1.80898 1.91330 1.93404 1.93314 2.08878 2.17382 2.02059 3.13796 3.14437 3.14154 3.14179 3.13862 -0.00371 -1.06635 -3.13920 1.07156 -0.02638 3.11847 1.07710 -1.05414 -3.12950 0.00031 -3.14039 -3.14125 0.00124 -0.00097 3.14147 3.14059 -0.00016 0.00108 -3.14101 -3.14048 0.00062 0.00128 3.13948 -3.13961 -0.00141 -3.13996 0.00074 0.00089 3.14159 3.13943 -0.00267 0.00077 -3.14133 0.00043 -3.14063 3.14118 0.00012 3.14128 -0.00001 0.00019 -3.14111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000031 0.005654 0.000958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.060298e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 5 6 6 7 8 9 9 10 11 11 12 12 12 13 13 13 14 14 6 12 7 13 15 16 8 9 11 7 8 10 17 10 18 19 14 20 21 22 23 24 25 26 15 16 1.4026 1.4713 1.3846 1.4793 1.1974 1.1983 1.4292 1.4286 1.4501 1.4406 1.4049 1.4194 1.0902 1.3991 1.0957 1.0936 1.3948 1.0989 1.106 1.0994 1.106 1.1011 1.1013 1.1004 1.439 1.4365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 6 7 8 8 9 1 1 7 2 2 6 5 5 6 5 5 10 7 7 9 5 5 14 1 1 1 21 21 22 2 2 2 24 24 25 11 11 15 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 12 13 9 11 11 7 8 8 6 10 10 6 17 17 10 18 18 9 19 19 14 20 20 21 22 23 22 23 23 24 25 26 25 26 26 15 16 16 117.5968 123.8611 117.8607 124.7822 117.357 117.0727 123.2252 119.7021 127.7236 113.7861 118.49 121.7289 119.5516 118.7195 120.8169 119.6326 119.5504 121.4012 117.129 121.4699 131.0436 114.6012 114.3552 111.1742 104.8368 111.232 109.9582 109.6425 109.9047 110.9507 110.9344 103.6412 109.6276 110.8154 110.7639 119.6791 124.5545 115.7664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A39 A40 A41 3 4 3 15 16 15 14 14 14 20 1 20 -1 -1 -2 179.7784 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 180.0841 179.9972 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 12 12 6 6 6 13 13 7 7 7 9 9 11 11 8 8 11 11 8 8 9 9 1 1 8 8 1 1 7 7 2 2 6 6 5 5 18 18 5 5 20 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 6 6 12 12 12 7 7 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 7 8 21 22 23 6 10 24 25 26 6 17 6 17 10 18 10 18 14 20 14 20 2 10 2 10 5 17 5 17 9 19 9 19 7 19 7 19 15 16 15 179.9126 -0.1264 -61.1368 -179.906 61.3586 -1.5683 178.6401 61.7033 -60.4086 -179.3184 -0.0127 -180.0157 -180.0331 -0.036 -0.0566 180.0396 179.9622 0.0584 0.0601 -180.0073 -179.9602 -0.0275 0.1121 179.8952 -179.8503 -0.0672 -179.8854 0.1175 0.0745 180.0775 179.8116 -0.1994 -0.0009 -180.0119 0.0637 -179.9249 179.9675 -0.021 179.9474 -0.0487 0.0146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:13,12,9,10,11,8,15,16,5,14,7,6,3,4,2,1/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:26OON1N1C3C3C3C3C3C3C3CCC3C2C2HHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s7s9;s5;s1;s2;s11;s3s14;s4s14;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.860042 0.000000 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6.137381 2.424364 6.635344 8.755473 1.435257 0.000000 4.973595 6.538319 3.447125 1.156340 3.036857 4.264510 5.248757 3.032957 4.296433 5.248947 2.467857 4.575290 7.073918 1.432657 2.414632 0.000000 2.729724 4.649620 5.305094 2.808688 2.167408 2.154196 3.430692 1.088931 3.418098 3.899742 2.734650 2.544187 5.005599 2.881362 4.199256 2.533847 0.000000 5.274173 4.457568 5.730241 5.647474 2.169922 3.895620 3.407294 3.425442 1.090468 2.147944 2.678683 6.144809 5.782266 3.918859 4.837441 4.780153 4.324211 0.000000 4.525682 2.480033 8.000106 6.801218 3.424536 3.427559 2.152283 3.902153 2.169125 1.090965 4.633246 5.806297 3.931640 5.807503 6.990068 6.245228 4.990563 2.487134 0.000000 5.802312 6.138482 3.443076 4.565745 2.168888 4.552452 4.829878 3.390390 2.691221 4.060553 1.102106 6.153970 7.198165 2.117991 2.631290 3.447118 3.702781 2.507666 4.775003 0.000000 2.105650 4.687474 7.242283 3.389202 4.138970 2.688279 3.963104 2.833361 5.046672 4.977537 4.942210 1.095266 4.397799 4.864107 6.159286 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53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13227 0.85939 0.94011 0.90058 1.17130 0.97639 1.30649 0.37813 0.15720 0.47595 1.13229 0.85937 0.94604 0.89024 0.98502 1.17174 1.29121 0.15600 0.34449 0.45997 1.16037 0.82964 0.94972 0.73938 1.08780 0.81267 0.83763 0.14270 0.19866 0.21043 1.16035 0.82965 0.94691 0.74735 0.85303 1.02110 0.86866 0.19646 0.16011 0.20572 1.17427 0.81395 0.75219 0.39950 0.89817 0.91989 0.82118 -0.16523 -0.24814 0.16146 1.17435 0.81392 0.76857 0.28836 0.89900 0.82549 0.84729 0.00747 -0.05161 0.19302 1.17439 0.81390 0.77588 0.31025 0.79023 0.94532 0.82283 -0.03463 0.03176 0.18123 1.17426 0.81391 0.74510 0.55858 0.90904 0.93483 0.81582 0.09852 0.16100 0.25950 1.17435 0.81403 0.75135 0.55325 0.93172 0.91786 0.78059 0.12561 0.13346 0.22303 1.17432 0.81405 0.75005 0.54321 0.92396 0.91986 0.79759 0.04314 0.14677 0.23252 1.17444 0.81381 0.76018 0.60412 0.93435 0.92367 0.73160 0.08195 0.13685 0.21212 1.17433 0.81426 0.75175 0.69014 0.96098 0.70904 0.97819 0.19945 0.07329 0.18748 1.17434 0.81419 0.75484 0.67769 0.81904 0.84302 0.98148 0.12775 0.11301 0.19706 1.17418 0.81418 0.74705 0.34212 0.88043 0.90358 0.89441 -0.08130 -0.12771 0.16183 1.17452 0.81361 0.77906 0.32018 0.95589 0.80730 0.81073 0.15586 0.24480 0.20862 1.17452 0.81353 0.78011 0.32748 0.82118 0.92064 0.82840 0.22397 0.17815 0.19204 0.51468 0.21407 0.51725 0.23388 0.51155 0.22351 0.50913 0.23084 0.51306 0.23528 0.51430 0.24343 0.51732 0.25333 0.51389 0.24383 0.51526 0.25011 0.51718 0.25621 -5.9470 -1.1324 -1.4268 6.2197 -109.6167 -89.9095 -94.3877 -13.0898 0.2407 -5.6300 -11.6454 8.0618 3.5836 -13.0898 0.2407 -5.6300 -175.1697 -20.2561 -1.3001 3.5243 6.2356 7.7742 16.1433 2.8753 -11.4136 -1.0876 -5096.8504 -1229.9944 -214.8142 -293.3212 27.9195 -304.3391 -38.5631 -29.0641 19.6606 -928.6796 -764.9709 -256.3157 8.4286 -24.6718 -82.2563 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 0 204.1405999999999 AuxInfo=1/0/N:13,12,9,10,11,8,15,16,5,14,7,6,3,4,2,1/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:26OON1N1C3C3C3C3C3C3C3CCC3C2C2HHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s7s9;s5;s1;s2;s11;s3s14;s4s14;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.930132 0.000000 8.176956 9.225421 0.000000 4.955032 7.190670 4.466044 0.000000 3.776559 4.247530 4.977892 3.990511 0.000000 1.402564 2.536385 7.190723 4.661195 2.475518 0.000000 2.425215 1.384591 7.846935 5.944180 2.870537 1.440595 0.000000 2.469879 3.776906 5.801168 3.506707 1.429181 1.404905 2.460634 0.000000 4.237852 3.658415 5.887213 5.418525 1.428620 2.836468 2.457953 2.447823 0.000000 3.718568 2.348878 7.251104 6.225513 2.458897 2.457827 1.419437 2.813925 1.399053 0.000000 5.020499 5.691428 3.539305 3.613958 1.450110 3.829396 4.318566 2.551449 2.459221 3.755416 0.000000 1.471341 4.400553 7.947341 4.112984 4.285860 2.458452 3.767957 2.856850 5.125289 4.916250 5.237618 0.000000 2.758581 1.479325 10.218048 7.602595 5.301258 3.091723 2.527448 4.490604 4.972973 3.757937 6.744222 4.120317 0.000000 5.540724 6.759188 2.636409 2.634780 2.589352 4.584454 5.375463 3.183634 3.810767 5.031213 1.394849 5.381507 7.647888 0.000000 6.979552 8.092855 1.197442 3.507761 3.854158 6.004076 6.709711 4.609917 4.878986 6.203872 2.450283 6.774683 9.046524 1.438971 0.000000 5.061348 6.872702 3.509819 1.198270 3.163078 4.435566 5.538399 3.096257 4.569902 5.559874 2.506421 4.545890 7.508522 1.436511 2.435436 0.000000 2.705990 4.676718 5.537773 2.514327 2.183540 2.152693 3.443185 1.090153 3.439564 3.904055 2.804598 2.485115 5.167367 2.925590 4.347398 2.369279 0.000000 5.333296 4.509866 5.698124 6.057069 2.188464 3.932133 3.444268 3.445377 1.095684 2.160998 2.658005 6.197365 5.903930 4.047088 4.843160 5.071916 4.353310 0.000000 4.573844 2.493898 8.037403 7.307092 3.458889 3.435456 2.150894 3.907057 2.179607 1.093573 4.637925 5.871807 3.971459 5.974315 7.054706 6.603879 4.997089 2.510416 0.000000 5.914704 6.154841 3.404005 4.607675 2.153374 4.628601 4.840248 3.483614 2.578212 3.976369 1.098857 6.265614 7.349965 2.101730 2.572595 3.443975 3.875936 2.298323 4.664691 0.000000 2.136302 4.896255 7.489636 3.607021 4.195355 2.779280 4.127772 2.842189 5.164461 5.131145 4.986447 1.106040 4.747494 4.995934 6.342024 4.088718 2.286964 6.190720 6.127251 6.033332 0.000000 2.049849 4.829069 8.996099 4.987625 5.355420 3.329979 4.474966 3.927834 6.108959 5.746588 6.336586 1.099378 4.205745 6.456369 7.833998 5.548914 3.579076 7.195388 6.623502 7.360521 1.806115 0.000000 2.136969 4.897886 7.490185 3.607700 4.197024 2.781694 4.130597 2.844261 5.166300 5.133669 4.987453 1.105974 4.759849 4.996686 6.342639 4.089311 2.288913 6.192592 6.130041 6.034411 1.808008 1.805471 0.000000 2.524113 2.136739 10.214651 7.360684 5.417758 3.110588 2.872599 4.472729 5.263159 4.169393 6.822412 3.735187 1.101089 7.620806 9.033857 7.363158 5.021293 6.239884 4.510903 7.504193 4.567554 3.720176 4.214202 0.000000 2.547191 2.136705 10.199496 7.360645 5.404455 3.112011 2.864302 4.468003 5.244692 4.151488 6.807819 3.757666 1.101311 7.609375 9.020137 7.357844 5.020995 6.217855 4.489683 7.485715 4.214235 3.752971 4.600466 1.799986 0.000000 3.855801 2.041336 11.169572 8.693701 6.208291 4.133263 3.350499 5.514909 5.699532 4.376503 7.658384 5.192611 1.100381 8.636069 10.012973 8.566709 6.241938 6.533178 4.328336 8.179612 5.818123 5.190134 5.828873 1.812278 1.811899 0.000000 1.0627785 0.2790448 0.2216525 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= 176 176 177 177 177 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 6786 NPrTT= 35346 LenC2= 6096 LenP2D= 20513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.25D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -721.992602500673 -722.052085580265 -0.059483079592 -722.094499562914 -0.042413982649 -721.744347523145 0.350152039769 -722.156717873913 -0.412370350768 -722.183786843043 -0.027068969130 -722.184609877591 -0.000823034548 -722.184680380166 -0.000070502575 -722.184689034477 -0.000008654312 -722.184690666679 -0.000001632201 -722.184634225854 0.000056440825 -722.184633567620 0.000000658234 -722.184634422185 -0.000000854565 -722.184634417177 0.000000005009 -722.184634452298 -0.000000035121 -722.184634454759 -0.000000002461 -722.184634455049 -0.000000000290 -722.184634455058 -0.000000000009 -722.184634455048 0.000000000010 -722.184634455 19 7.195530207096e+02 -3.639896918660e+03 1.219859572670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33972507e+00 -4.45511619e-01 -5.61340795e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000608651 0.004867134 -0.002115966 -0.000687384 -0.002380862 0.000553622 0.090630771 -0.002408630 -0.010435366 -0.031673319 0.077789718 0.032871909 0.016621116 0.003955124 -0.004166372 -0.006721491 -0.007106428 0.001387311 0.007868011 -0.010560269 0.002172916 0.001819840 0.005746230 0.001542806 -0.001385666 -0.013173727 -0.000686473 0.007854893 -0.004931649 0.001517886 -0.021479376 -0.025982268 -0.005202418 -0.011612998 0.002063463 -0.000813432 -0.018250393 -0.006339065 0.001454061 0.021362926 0.019630938 0.001609876 -0.083859957 0.001419692 0.008880824 0.027102380 -0.071969536 -0.030023577 0.000169569 0.001912169 -0.000306192 0.003106259 -0.001907631 0.000234557 -0.002151695 -0.000269584 0.000441234 0.002650612 0.002780181 0.004652136 0.005364832 0.003640467 0.003506284 0.002850652 0.007896589 -0.001591345 0.004935138 0.004844600 -0.005647601 -0.004510848 0.002748292 -0.000741910 -0.003999083 0.003926525 0.001008798 -0.006613439 0.003808528 -0.000103567 0.090630771 0.020946565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -722.206236539349 -722.206325189349 -0.000088650000 -722.206325891017 -0.000000701667 -722.206326225462 -0.000000334446 -722.206361633190 -0.000035407727 -722.206361246256 0.000000386933 -722.206361805281 -0.000000559025 -722.206361831637 -0.000000026355 -722.206361878713 -0.000000047076 -722.206361881680 -0.000000002967 -722.206361881782 -0.000000000103 -722.206361881802 -0.000000000020 -722.206361881785 0.000000000018 -722.206361882 13 7.186181226227e+02 -3.602002499728e+03 1.201448502862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82117 -18.81917 -14.03383 -14.02458 -10.00260 -9.99700 -9.98655 -9.97081 -9.96815 -9.96377 -9.96259 -9.96054 -9.94825 -9.93580 -9.93357 -9.93045 -1.00281 -0.98582 -0.85844 -0.84387 -0.81225 -0.77399 -0.72336 -0.71267 -0.67014 -0.66209 -0.61404 -0.57656 -0.56607 -0.53974 -0.50651 -0.48322 -0.47946 -0.45010 -0.43907 -0.42154 -0.42131 -0.41254 -0.40305 -0.38538 -0.38293 -0.37544 -0.36751 -0.35039 -0.32614 -0.32191 -0.31967 -0.31480 -0.31473 -0.31205 -0.30817 -0.30229 -0.29111 -0.26031 -0.23526 -0.20407 -0.12603 -0.05530 -0.05141 -0.03219 -0.01268 -0.00523 0.00447 0.03510 0.06370 0.07308 0.07552 0.08015 0.08686 0.09493 0.10228 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151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13231 0.85939 0.94096 0.90937 1.16444 0.96250 1.30706 0.37647 0.16007 0.48040 1.13230 0.85940 0.94392 0.89475 0.96654 1.18111 1.28675 0.15411 0.36940 0.46733 1.16047 0.82960 0.95621 0.76360 1.05385 0.80406 0.83787 0.15448 0.21145 0.23147 1.16044 0.82961 0.95099 0.77902 0.83348 1.03136 0.83948 0.21368 0.16045 0.23522 1.17431 0.81393 0.75248 0.41306 0.89896 0.91597 0.80706 -0.16957 -0.35720 0.19997 1.17440 0.81392 0.76696 0.32127 0.89458 0.81324 0.83932 0.02254 -0.08581 0.21738 1.17445 0.81392 0.77540 0.34127 0.77835 0.94183 0.80708 -0.03399 0.00866 0.19379 1.17427 0.81387 0.74356 0.59600 0.90172 0.95270 0.79053 0.07395 0.13715 0.26777 1.17439 0.81401 0.75306 0.56564 0.93098 0.92326 0.75421 0.15154 0.12042 0.24365 1.17433 0.81406 0.74895 0.55844 0.92087 0.92524 0.78616 0.03983 0.13390 0.24119 1.17446 0.81380 0.76065 0.61419 0.92946 0.93681 0.70967 0.04827 0.15470 0.22360 1.17436 0.81428 0.74932 0.69642 0.94957 0.71105 0.97089 0.20005 0.07880 0.19213 1.17438 0.81427 0.75356 0.68171 0.77694 0.86566 0.98155 0.10988 0.13059 0.20263 1.17418 0.81420 0.74154 0.37278 0.87639 0.88334 0.90245 -0.09792 -0.16295 0.22326 1.17458 0.81366 0.78243 0.34522 0.94274 0.79385 0.79511 0.13794 0.25398 0.21096 1.17459 0.81352 0.78514 0.35948 0.79704 0.93189 0.79694 0.23949 0.14638 0.20674 0.51199 0.22374 0.51452 0.24487 0.50992 0.22673 0.51234 0.23339 0.51029 0.24950 0.51255 0.24287 0.51029 0.24926 0.51140 0.24730 0.51151 0.24880 0.51330 0.25425 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C C C H H H H H H H H H H -0.292979 -0.255607 -0.003060 -0.033740 0.551027 0.222210 0.199234 -0.451514 -0.431173 -0.342975 -0.365606 -0.536870 -0.491170 0.272752 -0.250481 -0.251213 0.264270 0.240602 0.263344 0.254268 0.240207 0.244578 0.240447 0.241307 0.239696 0.232447 0.00000 -2.90745044e+00 -5.47836479e-01 6.85104749e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3900 -1.3925 0.1741 7.5221 -108.9858 -91.1519 -94.5743 -11.7376 1.7705 -0.4670 -10.7484 7.0854 3.6630 -11.7376 1.7705 -0.4670 -230.9819 -31.9793 19.9063 -8.4374 6.8558 6.9181 13.3047 6.0261 12.8419 4.0234 -5311.6660 -1382.0258 -134.0532 -226.3474 26.0490 -364.7581 77.8781 16.0849 82.6079 -1006.4824 -795.4174 -262.6161 25.5965 22.2971 -84.3953 0 -722.2063619 5.44E-9 5.35E-5 -7.9911922,5.2678211,2.7233711,-8.726613,1.3163307,-0.3471891 C01 [X(C12H10N2O2)] -2.9074504 -0.5478365 0.0685105 @ 0.000022265 -0.000009837 -0.000036332 -0.000043757 -0.000007961 0.000052684 -0.000108842 0.000017722 -0.000001998 0.000075679 -0.000065020 -0.000012099 0.000172556 0.000070168 -0.000073174 0.000012438 -0.000011741 0.000005143 -0.000015920 0.000067142 -0.000041566 -0.000053909 -0.000002148 0.000053585 -0.000081380 -0.000079765 0.000078278 0.000069110 -0.000066175 -0.000024979 -0.000185971 0.000000088 0.000079958 0.000015109 0.000027002 0.000050168 0.000015047 -0.000023997 -0.000018445 0.000071908 0.000092200 -0.000054173 0.000145051 -0.000048632 -0.000003674 -0.000106365 -0.000001636 0.000050654 0.000007522 0.000000687 -0.000055612 0.000000343 0.000012203 -0.000031314 -0.000020869 0.000011503 -0.000016647 0.000030911 0.000003829 -0.000014700 -0.000025318 0.000031101 -0.000038418 0.000001211 0.000002742 0.000037061 0.000013157 -0.000041938 0.000008245 -0.000008440 0.000001235 0.000009619 -0.000002868 0.000004205 -0.000001185 0.000001331 0.000017019 -0.000001079 204.1405999999999 AuxInfo=1/0/N:13,12,9,10,11,8,15,16,5,14,7,6,3,4,2,1/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:26OON1N1C3C3C3C3C3C3C3CCC3C2C2HHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s7s9;s5;s1;s2;s11;s3s14;s4s14;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000219691 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:13,12,9,10,11,8,15,16,5,14,7,6,3,4,2,1/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:26OON1N1C3C3C3C3C3C3C3CCC3C2C2HHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s7s9;s5;s1;s2;s11;s3s14;s4s14;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19513.inp" -scrdir="/scratch/" chk=000219691-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000245 0.000064 0.044829 0.014128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.647016e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 959.7295249497 180 424 180 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:13,12,9,10,11,8,15,16,5,14,7,6,3,4,2,1/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:26OON1N1C3C3C3C3C3C3C3CCC3C2C2HHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s7s9;s5;s1;s2;s11;s3s14;s4s14;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.930131 0.000000 8.176956 9.225420 0.000000 4.955033 7.190670 4.466043 0.000000 3.776560 4.247529 4.977892 3.990512 0.000000 1.402565 2.536385 7.190722 4.661196 2.475518 0.000000 2.425215 1.384591 7.846934 5.944179 2.870537 1.440594 0.000000 2.469880 3.776905 5.801167 3.506708 1.429181 1.404905 2.460633 0.000000 4.237853 3.658415 5.887213 5.418526 1.428620 2.836468 2.457953 2.447823 0.000000 3.718568 2.348877 7.251103 6.225513 2.458897 2.457827 1.419437 2.813925 1.399053 0.000000 5.020498 5.691427 3.539305 3.613959 1.450109 3.829395 4.318565 2.551449 2.459220 3.755416 0.000000 1.471341 4.400553 7.947341 4.112984 4.285860 2.458453 3.767957 2.856851 5.125289 4.916250 5.237617 0.000000 2.758581 1.479325 10.218048 7.602595 5.301258 3.091723 2.527448 4.490604 4.972973 3.757937 6.744222 4.120317 0.000000 5.540724 6.759187 2.636409 2.634780 2.589352 4.584453 5.375462 3.183633 3.810767 5.031212 1.394849 5.381507 7.647888 0.000000 6.979553 8.092855 1.197442 3.507761 3.854159 6.004076 6.709711 4.609917 4.878986 6.203872 2.450284 6.774683 9.046524 1.438972 0.000000 5.061348 6.872702 3.509819 1.198270 3.163079 4.435566 5.538399 3.096257 4.569902 5.559874 2.506422 4.545890 7.508522 1.436511 2.435436 0.000000 2.705990 4.676717 5.537773 2.514327 2.183541 2.152693 3.443185 1.090153 3.439565 3.904056 2.804598 2.485115 5.167367 2.925590 4.347398 2.369279 0.000000 5.333296 4.509866 5.698123 6.057069 2.188464 3.932132 3.444268 3.445376 1.095683 2.160998 2.658004 6.197365 5.903930 4.047087 4.843160 5.071916 4.353310 0.000000 4.573845 2.493898 8.037402 7.307092 3.458888 3.435456 2.150895 3.907057 2.179607 1.093573 4.637924 5.871807 3.971459 5.974314 7.054706 6.603879 4.997089 2.510416 0.000000 5.914704 6.154840 3.404005 4.607675 2.153374 4.628601 4.840248 3.483614 2.578211 3.976369 1.098857 6.265614 7.349964 2.101731 2.572596 3.443976 3.875937 2.298323 4.664690 0.000000 2.136303 4.896254 7.489635 3.607021 4.195355 2.779280 4.127772 2.842189 5.164461 5.131145 4.986447 1.106040 4.747494 4.995933 6.342024 4.088717 2.286964 6.190720 6.127251 6.033332 0.000000 2.049849 4.829068 8.996098 4.987625 5.355420 3.329979 4.474965 3.927834 6.108959 5.746587 6.336585 1.099377 4.205745 6.456368 7.833998 5.548914 3.579075 7.195388 6.623502 7.360520 1.806115 0.000000 2.136969 4.897886 7.490184 3.607700 4.197024 2.781694 4.130596 2.844262 5.166300 5.133669 4.987452 1.105975 4.759849 4.996685 6.342639 4.089311 2.288913 6.192592 6.130041 6.034411 1.808008 1.805471 0.000000 2.524112 2.136739 10.214650 7.360684 5.417758 3.110588 2.872599 4.472729 5.263160 4.169393 6.822411 3.735187 1.101090 7.620805 9.033857 7.363158 5.021293 6.239884 4.510903 7.504192 4.567554 3.720176 4.214202 0.000000 2.547191 2.136705 10.199496 7.360646 5.404456 3.112011 2.864302 4.468004 5.244693 4.151488 6.807819 3.757666 1.101311 7.609375 9.020138 7.357845 5.020995 6.217856 4.489683 7.485715 4.214236 3.752971 4.600466 1.799986 0.000000 3.855800 2.041337 11.169571 8.693701 6.208291 4.133263 3.350499 5.514909 5.699532 4.376503 7.658384 5.192611 1.100381 8.636068 10.012973 8.566709 6.241938 6.533178 4.328336 8.179612 5.818124 5.190133 5.828873 1.812278 1.811899 0.000000 C12H10N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:13,12,9,10,11,8,15,16,5,14,7,6,3,4,2,1/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.1,14.1/rA:26OON1N1C3C3C3C3C3C3C3CCC3C2C2HHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s7s9;s5;s1;s2;s11;s3s14;s4s14;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0627784 0.2790449 0.2216525 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= 6786 NPrTT= 35346 LenC2= 6096 LenP2D= 20513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.25D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -722.030568302345 -722.081636066495 -0.051067764151 -722.106813252759 -0.025177186264 -721.811506730601 0.295306522158 -722.184053637452 -0.372546906851 -722.205092789044 -0.021039151592 -722.206281792749 -0.001189003705 -722.206391573360 -0.000109780611 -722.206409443496 -0.000017870137 -722.206413073538 -0.000003630042 -722.206369670147 0.000043403391 -722.206368003043 0.000001667104 -722.206370052720 -0.000002049677 -722.206369982197 0.000000070523 -722.206370069014 -0.000000086817 -722.206370073095 -0.000000004082 -722.206370073681 -0.000000000586 -722.206370073708 -0.000000000028 -722.206370073723 -0.000000000015 -722.206370073705 0.000000000018 -722.206370074 20 7.186179958343e+02 -3.602002138081e+03 1.201448247223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662819. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.57D-15 1.23D-09 XBig12= 1.79D+03 3.85D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 5.17D+02 4.78D+00. 78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 2.56D+00 2.08D-01. 78 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 1.80D-03 6.28D-03. 65 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 3.33D-07 6.40D-05. 14 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 3.45D-11 8.39D-07. 2 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 3.96D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 393 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.955 8.611 164.200 0.049 0.028 67.236 759.281 64.197 360.409 0.659 0.218 101.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1227.800S 2017-11-27T20:02:01.000+01:00 -18.82117 -18.81918 -14.03383 -14.02458 -10.00262 -9.99702 -9.98655 -9.97081 -9.96815 -9.96378 -9.96259 -9.96054 -9.94825 -9.93580 -9.93357 -9.93045 -1.00281 -0.98582 -0.85845 -0.84387 -0.81226 -0.77399 -0.72336 -0.71268 -0.67014 -0.66209 -0.61404 -0.57656 -0.56608 -0.53974 -0.50651 -0.48323 -0.47947 -0.45011 -0.43907 -0.42154 -0.42130 -0.41254 -0.40305 -0.38538 -0.38293 -0.37544 -0.36751 -0.35039 -0.32614 -0.32192 -0.31967 -0.31480 -0.31473 -0.31206 -0.30818 -0.30229 -0.29111 -0.26032 -0.23526 -0.20408 -0.12603 -0.05530 -0.05141 -0.03220 -0.01268 -0.00523 0.00446 0.03510 0.06370 0.07307 0.07551 0.08015 0.08685 0.09493 0.10228 0.13009 0.13411 0.14197 0.15030 0.16086 0.16449 0.16758 0.17556 0.18327 0.19815 0.20317 0.21987 0.23058 0.23674 0.23798 0.24325 0.25325 0.25623 0.26302 0.26873 0.26946 0.28541 0.29619 0.29938 0.31222 0.31801 0.32103 0.33292 0.34243 0.34631 0.35742 0.36561 0.37712 0.38457 0.38664 0.39807 0.40251 0.40477 0.41736 0.42364 0.44151 0.45018 0.45952 0.45974 0.47927 0.51359 0.51868 0.52768 0.55565 0.56877 0.58142 0.59570 0.60216 0.61246 0.63554 0.64042 0.66867 0.69581 0.71592 0.72487 0.76168 0.77747 0.80078 0.82145 0.82316 0.84308 0.85978 0.87354 0.92864 0.93818 0.97639 0.99614 1.00057 1.02448 1.03071 1.04650 1.06584 1.07020 1.07250 1.07862 1.09876 1.11850 1.15523 1.17010 1.19237 1.28331 1.30812 1.34324 1.35321 1.40523 1.44496 1.74753 1.77389 22.22601 22.43032 22.50048 22.50242 22.53773 22.55784 22.59769 22.61776 22.64980 22.70103 22.71802 22.76630 31.46613 31.48506 41.52473 41.53976 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C C C H H H H H H H H H H -0.292933 -0.255581 -0.003061 -0.033727 0.550964 0.222166 0.199230 -0.451527 -0.431164 -0.342948 -0.365557 -0.536780 -0.491204 0.272732 -0.250465 -0.251230 0.264207 0.240603 0.263350 0.254269 0.240190 0.244557 0.240428 0.241330 0.239699 0.232455 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C C C C C -0.292933 -0.255581 -0.003061 -0.033727 0.550964 0.222166 0.199230 -0.187320 -0.190560 -0.079598 -0.111288 0.188394 0.222280 0.272732 -0.250465 -0.251230 0.00000 -2.95510942e+00 -1.56986851e-01 1.39150097e-02 3.13954615e+02 8.61093826e+00 1.64199842e+02 4.88844714e-02 2.78860103e-02 6.72355738e+01 -15.8447 -5.6352 -5.0355 -0.0008 -0.0004 0.0004 5.1117 35.7759 60.8654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.7295 35.7731 60.8632 81.1981 100.7955 133.3435 147.3823 161.9855 189.9607 191.1524 207.8950 257.3958 277.7918 290.3819 316.6592 375.6500 387.6491 436.3587 447.1721 470.7358 493.9824 548.6814 587.9211 597.2293 613.7761 648.7375 704.5416 729.5545 751.3237 798.8747 819.0676 866.8627 933.9849 936.5879 963.4003 964.3697 997.2606 1106.8345 1108.6090 1120.2706 1150.3510 1157.1933 1159.6295 1172.4845 1243.9708 1276.1686 1292.8484 1354.8108 1396.0183 1424.5146 1439.7711 1452.3152 1457.7804 1461.3087 1467.9951 1470.5841 1494.3087 1557.8809 1576.3066 1610.2540 2152.8706 2169.2643 2975.1525 3009.8910 3069.6240 3117.1173 3123.3366 3134.3404 3135.9156 3140.0767 3175.8193 3204.0945 3.0165 6.9621 7.0947 6.8835 3.3519 12.1310 2.9565 6.9637 1.2998 2.2110 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