Gaussian 09 GINC-KIMIK2070 CBGUSER 000274979 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:14,13,9,11,12,8,15,10,6,7,16,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s5;s1s5;s6;s6;s4;s7;s8s10;s9s11;s10;s1;s2s3s15;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26539.inp" -scrdir="/scratch/" chk=000274979.chk nprocshared=4 mem=3GB #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 000274979 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 R28 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 7 15 16 27 16 5 10 6 7 8 9 11 12 17 13 18 12 14 13 19 20 21 22 23 24 16 25 26 1.3836 1.4367 1.3804 0.9946 1.2013 1.3864 1.3344 1.4216 1.4501 1.4327 1.4287 1.3755 1.369 1.0902 1.3721 1.0879 1.4416 1.4939 1.4232 1.0903 1.0874 1.0904 1.1039 1.0989 1.0985 1.5211 1.1142 1.1071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 16 5 4 4 6 5 5 8 1 1 5 6 6 12 6 6 13 4 4 12 7 7 13 8 8 10 9 9 11 10 10 10 22 22 23 1 1 1 16 16 25 2 2 3 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 15 27 10 6 7 7 8 9 9 5 11 11 12 17 17 13 18 18 12 14 14 13 19 19 10 20 20 11 21 21 22 23 24 23 24 24 16 25 26 25 26 26 3 15 15 118.2337 113.1235 118.5376 122.4934 119.8212 117.6854 117.3506 120.0444 122.6049 112.5802 126.0423 121.3746 119.96 118.7471 121.2929 120.2122 118.6945 121.0933 122.4661 117.9377 119.5962 119.4998 122.0342 118.4606 119.1909 121.7478 119.0612 121.1819 120.779 118.0389 111.7192 111.3012 111.386 107.0008 107.1313 108.0742 110.7576 101.2177 111.7362 109.9899 112.2301 110.3824 120.305 108.5915 131.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 7 7 7 27 27 10 10 5 5 4 4 7 7 4 4 6 6 5 5 9 9 5 5 8 8 1 1 5 5 6 6 17 17 6 6 18 18 4 4 14 14 4 4 4 12 12 12 7 7 19 19 1 1 25 25 26 26 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 15 15 7 7 15 15 15 16 16 5 5 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 14 14 13 13 13 13 16 16 16 16 16 16 5 11 16 25 26 3 15 6 7 12 14 8 9 8 9 1 11 1 11 12 17 12 17 13 18 13 18 13 19 13 19 10 20 10 20 11 21 11 21 8 20 8 20 22 23 24 22 23 24 9 21 9 21 2 3 2 3 2 3 172.5803 -8.0353 80.2556 -163.1369 -45.665 -1.9003 -179.8823 -0.4152 179.6513 0.1319 -179.8734 0.4156 -179.4839 -179.6495 0.451 -1.013 179.57 179.0504 -0.3667 -0.1331 179.8102 179.7636 -0.2931 -0.2278 179.8145 179.8782 -0.0795 -179.2846 -0.1418 0.0498 179.1926 -0.1285 179.8736 179.9296 -0.0683 -0.1033 -179.9422 179.8534 0.0145 0.1372 -179.8649 -179.8575 0.1405 0.1485 119.6943 -119.6209 -179.8566 -60.3108 60.374 0.1923 -179.9645 -178.9812 0.862 -113.629 68.6819 135.3166 -42.3725 12.015 -165.6741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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= 7021 NPrTT= 36415 LenC2= 6368 LenP2D= 21467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.52D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00563 0.00847 0.01411 0.01573 0.01688 0.01738 0.01870 0.01878 0.01917 0.01991 0.02019 0.02043 0.02091 0.02123 0.02162 0.02214 0.02256 0.03048 0.04053 0.06454 0.07240 0.07330 0.07411 0.11782 0.13726 0.15232 0.15884 0.15997 0.16000 0.16001 0.16005 0.16017 0.16031 0.16112 0.21147 0.22102 0.22508 0.23591 0.24150 0.24398 0.24615 0.24954 0.25042 0.25270 0.26413 0.30931 0.32224 0.32890 0.33006 0.33239 0.33710 0.33818 0.33874 0.34770 0.34801 0.35080 0.35150 0.35228 0.36171 0.37325 0.39255 0.39551 0.40342 0.41854 0.43092 0.46016 0.47429 0.48482 0.48696 0.49373 0.50288 0.56389 0.59516 0.96386 RFO step: Lambda=-2.50888009D-08. 1 2 0.00062183 0.00000024 0.00000012 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 R27 R28 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 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 2.64975 2.73585 2.65591 1.88102 2.34770 2.61691 2.55206 2.73569 2.73406 2.71018 2.70429 2.64972 2.63154 2.07187 2.63444 2.07111 2.72150 2.86223 2.69791 2.06751 2.06968 2.06989 2.07959 2.09098 2.09125 2.89379 2.08461 2.09378 2.06717 1.91370 2.07168 2.14407 2.07781 2.06130 2.03832 2.10268 2.14219 2.00841 2.17429 2.10040 2.09289 2.07946 2.11083 2.08872 2.08534 2.10912 2.13234 2.04928 2.10157 2.10143 2.11496 2.06660 2.08706 2.11317 2.08295 2.11184 2.09915 2.07218 1.91127 1.94012 1.94119 1.89976 1.90009 1.87029 1.97880 1.83718 1.96774 1.88392 1.90796 1.88281 2.15290 1.89123 2.23888 3.06949 -0.05809 1.37543 -2.85241 -0.80428 0.02474 -3.09807 -0.00500 3.13706 0.00168 -3.13968 0.00453 -3.13676 -3.13752 0.00437 0.00994 3.13817 -3.13121 -0.00298 -0.00075 3.13976 3.14053 -0.00214 -0.00298 -3.14030 3.13893 0.00161 3.12709 -0.03638 0.00020 3.11992 -0.00230 3.13982 3.14039 -0.00067 0.00010 -3.13453 3.13736 0.00273 0.00195 -3.14017 -3.13989 0.00119 0.01235 2.11213 -2.08852 -3.12901 -1.02924 1.05330 0.00130 3.13604 -3.11901 0.01572 3.13754 0.01594 1.10959 -2.01201 -0.93405 2.22753 0.00000 -0.00002 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00012 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00007 -0.00002 -0.00009 0.00005 -0.00010 0.00010 -0.00001 -0.00009 0.00010 -0.00001 -0.00003 -0.00040 -0.00031 -0.00025 0.00018 0.00013 0.00001 -0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00004 -0.00001 0.00000 -0.00006 -0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00005 0.00003 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00005 -0.00003 -0.00006 -0.00001 0.00001 -0.00001 0.00001 0.00047 0.00043 0.00042 0.00038 0.00033 0.00028 0.00001 0.00000 0.00011 0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00006 -0.00007 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00006 -0.00001 0.00013 -0.00011 -0.00010 0.00003 -0.00003 -0.00010 0.00014 -0.00051 -0.00052 0.00037 0.00026 0.00036 0.00010 0.00006 -0.00006 0.00013 -0.00004 0.00012 0.00010 0.00007 -0.00009 -0.00012 -0.00002 -0.00001 0.00016 0.00017 -0.00004 -0.00004 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00011 -0.00016 -0.00012 -0.00018 -0.00005 0.00000 -0.00005 0.00000 0.00003 0.00001 0.00005 0.00003 0.00010 0.00005 -0.00006 -0.00011 -0.00015 -0.00014 -0.00016 0.00000 0.00001 -0.00001 0.00002 0.00004 0.00007 0.00009 0.00000 -0.00005 0.00005 0.00000 0.00014 0.00009 0.00002 -0.00002 0.00010 0.00001 -0.00002 0.00005 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00015 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00007 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00014 -0.00003 0.00004 -0.00006 -0.00020 0.00013 -0.00005 -0.00019 0.00024 -0.00052 -0.00054 -0.00003 -0.00005 0.00010 0.00028 0.00019 -0.00005 0.00009 -0.00003 0.00009 0.00009 0.00006 -0.00006 -0.00008 -0.00004 -0.00001 0.00010 0.00013 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00007 -0.00012 -0.00009 -0.00014 -0.00004 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00005 0.00001 0.00008 0.00005 -0.00005 -0.00008 -0.00017 -0.00014 -0.00018 -0.00005 -0.00002 -0.00006 0.00001 0.00005 0.00006 0.00010 0.00047 0.00038 0.00047 0.00038 0.00047 0.00037 2.64977 2.73583 2.65600 1.88103 2.34768 2.61696 2.55204 2.73567 2.73405 2.71020 2.70427 2.64973 2.63152 2.07187 2.63445 2.07110 2.72151 2.86225 2.69788 2.06752 2.06968 2.06989 2.07958 2.09098 2.09125 2.89380 2.08457 2.09379 2.06702 1.91370 2.07168 2.14404 2.07784 2.06130 2.03834 2.10268 2.14217 2.00849 2.17420 2.10041 2.09289 2.07946 2.11083 2.08872 2.08532 2.10913 2.13236 2.04928 2.10154 2.10142 2.11495 2.06662 2.08705 2.11318 2.08295 2.11183 2.09917 2.07216 1.91127 1.94011 1.94116 1.89979 1.90012 1.87028 1.97894 1.83715 1.96778 1.88386 1.90776 1.88294 2.15285 1.89104 2.23912 3.06897 -0.05864 1.37541 -2.85247 -0.80418 0.02502 -3.09788 -0.00505 3.13715 0.00165 -3.13959 0.00462 -3.13670 -3.13758 0.00429 0.00991 3.13816 -3.13110 -0.00285 -0.00079 3.13971 3.14052 -0.00216 -0.00297 -3.14031 3.13891 0.00157 3.12702 -0.03649 0.00011 3.11977 -0.00234 3.13981 3.14036 -0.00067 0.00013 -3.13454 3.13741 0.00274 0.00202 -3.14012 -3.13993 0.00111 0.01218 2.11199 -2.08870 -3.12906 -1.02926 1.05324 0.00132 3.13609 -3.11895 0.01582 3.13802 0.01632 1.11006 -2.01164 -0.93358 2.22791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.003192 0.000622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.062319e-08 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 R28 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 7 15 16 27 16 5 10 6 7 8 9 11 12 17 13 18 12 14 13 19 20 21 22 23 24 16 25 26 1.4022 1.4478 1.4054 0.9954 1.2424 1.3848 1.3505 1.4477 1.4468 1.4342 1.431 1.4022 1.3926 1.0964 1.3941 1.096 1.4402 1.5146 1.4277 1.0941 1.0952 1.0953 1.1005 1.1065 1.1066 1.5313 1.1031 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 16 5 4 4 6 5 5 8 1 1 5 6 6 12 6 6 13 4 4 12 7 7 13 8 8 10 9 9 11 10 10 10 22 22 23 1 1 1 16 16 25 2 2 3 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 15 27 10 6 7 7 8 9 9 5 11 11 12 17 17 13 18 18 12 14 14 13 19 19 10 20 20 11 21 21 22 23 24 23 24 24 16 25 26 25 26 26 3 15 15 118.4401 109.6471 118.6987 122.846 119.05 118.104 116.7871 120.4745 122.7384 115.0736 124.5774 120.3442 119.9136 119.1446 120.9418 119.6747 119.4811 120.8437 122.174 117.4152 120.4108 120.4028 121.1782 118.4075 119.5799 121.0758 119.3442 120.9993 120.2724 118.7271 109.5079 111.1606 111.2221 108.8485 108.8672 107.1596 113.377 105.2628 112.7434 107.9408 109.3179 107.8772 123.352 108.3596 128.2782 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 7 7 7 27 27 10 10 5 5 4 4 7 7 4 4 6 6 5 5 9 9 5 5 8 8 1 1 5 5 6 6 17 17 6 6 18 18 4 4 14 14 4 4 4 12 12 12 7 7 19 19 1 1 25 25 26 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 15 7 7 15 15 15 16 16 5 5 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 14 14 13 13 13 13 16 16 16 16 16 5 11 16 25 26 3 15 6 7 12 14 8 9 8 9 1 11 1 11 12 17 12 17 13 18 13 18 13 19 13 19 10 20 10 20 11 21 11 21 8 20 8 20 22 23 24 22 23 24 9 21 9 21 2 3 2 3 2 175.8689 -3.3286 78.8065 -163.4313 -46.0819 1.4175 -177.5061 -0.2865 179.7401 0.0963 -179.8904 0.2596 -179.7232 -179.7667 0.2505 0.5698 179.8042 -179.4049 -0.1705 -0.0432 179.8947 179.9392 -0.1229 -0.1709 -179.926 179.8473 0.0923 179.1691 -2.0842 0.0113 178.7581 -0.1319 179.8984 179.9313 -0.0384 0.0059 -179.5951 179.7575 0.1565 0.1115 -179.9183 -179.9022 0.0681 0.7076 121.0161 -119.6635 -179.2793 -58.9708 60.3496 0.0746 179.6817 -178.7064 0.9007 179.768 0.9134 63.5747 -115.2799 -53.5171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:14,13,9,11,12,8,15,10,6,7,16,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s5;s1s5;s6;s6;s4;s7;s8s10;s9s11;s10;s1;s2s3s15;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.320940 0.000000 3.112864 2.241019 0.000000 2.671907 5.788881 5.345615 0.000000 2.357481 4.986773 5.016973 1.386375 0.000000 3.662186 5.774801 6.091873 2.461767 1.421554 0.000000 1.383567 3.579847 3.904034 2.454432 1.450078 2.457444 0.000000 4.794914 7.158337 7.270353 2.826452 2.438220 1.432712 3.757405 0.000000 4.189320 5.478034 6.257874 3.754056 2.468956 1.428709 2.811015 2.509944 0.000000 4.006201 7.075842 6.577695 1.334392 2.338853 2.787666 3.666245 2.424364 4.215071 0.000000 2.458823 3.133725 4.176606 3.715595 2.464075 2.827963 1.375512 4.260065 2.435202 4.802439 0.000000 4.935951 7.717431 7.482477 2.433934 2.770565 2.426095 4.220408 1.369025 3.747103 1.441595 5.060273 0.000000 3.729781 4.307263 5.436076 4.217281 2.831260 2.428350 2.417705 3.752838 1.372129 5.012078 1.423155 4.854221 0.000000 4.883663 8.087798 7.276910 2.424898 3.702925 4.281537 4.878296 3.785049 5.708748 1.493872 6.125893 2.537137 6.466486 0.000000 1.436702 2.357592 2.481492 4.099105 3.690603 4.870672 2.420554 6.113234 5.104040 5.432575 2.881456 6.349354 4.301379 6.244852 0.000000 2.434553 1.380396 1.201305 4.954225 4.438306 5.482867 3.137009 6.765007 5.535885 6.256821 3.259006 7.094474 4.599323 7.099505 1.521135 0.000000 5.771892 7.887127 8.148035 3.916629 3.425597 2.178012 4.630841 1.090235 2.738136 3.428979 4.898564 2.147871 4.102258 4.681719 7.034462 7.622930 0.000000 5.276413 6.398917 7.257912 4.628260 3.444366 2.171893 3.898848 2.734734 1.087852 4.860981 3.428077 4.094983 2.146600 6.337356 6.174299 6.554612 2.510847 0.000000 2.774737 2.256845 3.785247 4.613126 3.466006 3.917531 2.161452 5.349913 3.403879 5.783290 1.090329 6.130691 2.166364 7.037946 2.620711 2.751285 5.966613 4.305239 0.000000 5.980242 8.794668 8.486628 3.395001 3.856571 3.427695 5.306620 2.150153 4.653924 2.187096 6.132350 1.087361 5.844461 2.729910 7.402050 8.147378 2.507467 4.828697 7.207960 0.000000 4.612014 4.490483 5.938600 5.307187 3.921426 3.425327 3.390000 4.650737 2.145477 6.084783 2.161794 5.838662 1.090427 7.547880 4.944877 5.075484 4.822332 2.491939 2.455380 6.785502 0.000000 4.531978 7.762351 6.767951 2.532210 3.917456 4.800339 4.838925 4.584447 6.189605 2.161205 6.177451 3.468281 6.748679 1.103914 5.784142 6.658486 5.565941 6.946121 6.976543 3.806181 7.838863 0.000000 5.591924 8.658827 7.689106 3.158352 4.350107 4.792243 5.553792 4.139081 6.201143 2.152167 6.762681 2.852087 7.029461 1.098866 6.962152 7.649163 4.923689 6.749699 7.687593 2.784279 8.094198 1.770732 0.000000 5.603406 8.871966 8.188311 3.158577 4.351809 4.792204 5.557415 4.139347 6.199122 2.152962 6.764362 2.853662 7.028220 1.098530 6.932004 7.922212 4.923895 6.746193 7.693307 2.787573 8.092175 1.771953 1.778567 0.000000 1.982043 3.200318 2.785324 4.385100 4.306108 5.609809 3.249181 6.732406 6.023918 5.675704 3.927633 6.767633 5.330809 6.244396 1.114244 2.171226 7.718907 7.106013 3.722550 7.769280 6.021156 5.611412 6.985780 6.889959 0.000000 2.113706 2.409122 3.334260 4.597410 3.990903 4.997272 2.654687 6.304704 5.019195 5.903395 2.732108 6.685986 4.079079 6.820781 1.107066 2.194002 7.147698 6.040002 2.279164 7.751123 4.580565 6.442602 7.621966 7.397755 1.823837 0.000000 4.148677 0.994594 2.380540 6.511133 5.698117 6.403560 4.353155 7.767798 6.026984 7.763611 3.830554 8.361249 4.849072 8.774195 3.262231 1.993251 8.448159 6.880307 2.969294 9.423528 4.908519 8.458453 9.261339 9.614523 4.024368 3.399995 0.000000 0.9479466 0.3360678 0.2620763 -9.97707 -9.96623 -9.94182 -9.93821 -9.91903 -9.91780 -9.90939 -9.90920 -9.90357 -9.90244 -9.88249 -1.05192 -0.99387 -0.96392 -0.86717 -0.78084 -0.73906 -0.71032 -0.70136 -0.66579 -0.63995 -0.59422 -0.57871 -0.55485 -0.53474 -0.48817 -0.48373 -0.47588 -0.45600 -0.43845 -0.43077 -0.41762 -0.40824 -0.40163 -0.38937 -0.37621 -0.37071 -0.36522 -0.35344 -0.35258 -0.33499 -0.32524 -0.31778 -0.31466 -0.29549 -0.28961 -0.28521 -0.26035 -0.24466 -0.22670 -0.19225 -0.19123 -0.07287 -0.06917 -0.04715 -0.00949 0.02679 0.04415 0.07783 0.09624 0.10109 0.10957 0.11557 0.13035 0.13263 0.13864 0.14142 0.14630 0.15342 0.15939 0.16754 0.18034 0.19049 0.19676 0.20183 0.21489 0.22961 0.24784 0.25125 0.25483 0.26525 0.27124 0.27163 0.27940 0.28872 0.29206 0.29812 0.31572 0.32579 0.33376 0.34058 0.34752 0.35201 0.35591 0.36059 0.36684 0.37268 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114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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|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|V -18.82044 -18.80049 -18.78272 -13.98692 -10.05038 -9.97707 -9.96623 -9.94182 -9.93821 -9.91903 -9.91780 -9.90939 -9.90920 -9.90357 -9.90244 -9.88249 -1.05192 -0.99387 -0.96392 -0.86717 -0.78084 -0.73906 -0.71032 -0.70136 -0.66579 -0.63995 -0.59422 -0.57871 -0.55485 -0.53474 -0.48817 -0.48373 -0.47588 -0.45600 -0.43845 -0.43077 -0.41762 -0.40824 -0.40163 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3.465978 6.748814 1.100471 5.819316 6.686668 5.582784 6.972911 6.950622 3.826821 7.843864 0.000000 5.668137 9.077418 7.438197 3.194909 4.387484 4.847564 5.579254 4.188847 6.258825 2.174489 6.808222 2.876085 7.091154 1.106500 7.056728 7.741368 4.969512 6.823291 7.729723 2.810151 8.159748 1.795037 0.000000 5.654712 9.264830 7.968311 3.187782 4.383456 4.848008 5.573204 4.195300 6.258181 2.175368 6.802870 2.886343 7.087924 1.106642 7.020107 8.008776 4.978709 6.825256 7.728121 2.828365 8.157802 1.795362 1.780881 0.000000 2.038066 2.643571 3.146468 4.542523 4.421804 5.727790 3.310071 6.868392 6.106922 5.854539 3.941645 6.925235 5.357660 6.437184 1.103130 2.145358 7.856096 7.193147 3.674174 7.943959 6.026736 5.770713 7.197722 7.085868 0.000000 2.136325 2.586921 3.225672 4.689032 4.060519 5.065986 2.699606 6.383401 5.065712 6.014065 2.726463 6.781735 4.078379 6.943115 1.107979 2.166826 7.231585 6.087665 2.214577 7.858994 4.564719 6.521513 7.750322 7.535382 1.787433 0.000000 4.445669 0.995393 2.425341 6.990435 6.434643 7.383398 5.095562 8.702154 7.230004 8.297543 4.900570 9.103571 6.100094 9.103777 3.263859 1.976568 9.507699 8.167419 4.082845 10.163556 6.294235 8.561692 9.621407 9.953552 3.541626 3.526785 0.000000 0.9565205 0.3168263 0.2540007 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= 177 177 177 177 177 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 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= 7021 NPrTT= 36415 LenC2= 6344 LenP2D= 21268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.86D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -743.064082076294 -743.060487713544 0.003594362750 -743.250299140933 -0.189811427389 -743.162476786789 0.087822354144 -743.332457857872 -0.169981071083 -743.344099502247 -0.011641644375 -743.344753158997 -0.000653656750 -743.344920357807 -0.000167198810 -743.344935301966 -0.000014944159 -743.344936642325 -0.000001340359 -743.344995849866 -0.000059207541 -743.344996037209 -0.000000187343 -743.344996057698 -0.000000020488 -743.344996193653 -0.000000135955 -743.344996206524 -0.000000012871 -743.344996207067 -0.000000000544 -743.344996207102 -0.000000000034 -743.344996207109 -0.000000000008 -743.344996207 18 7.405918958565e+02 -3.807414211018e+03 1.287856317989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.74157491e-01 -1.10042548e+00 -6.88395651e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005688871 0.008291837 -0.002221054 -0.001480391 -0.031207783 -0.002413372 -0.018270910 0.057157219 0.039666548 -0.013416339 -0.005996050 -0.000485083 -0.006376226 0.003526163 -0.001865273 0.008279289 -0.006897060 0.003120930 0.013815752 0.022744858 -0.001514496 -0.001214388 -0.016968081 0.004231940 0.015174329 0.005165938 0.001411413 0.007686971 -0.001176119 0.001509586 -0.004361839 -0.017348704 0.002025601 -0.001911868 0.015556496 -0.004346857 -0.011636814 -0.008719146 -0.000342125 -0.006019592 0.012447235 -0.004212992 -0.007369245 0.015281742 -0.013546276 0.008329388 -0.040061374 -0.034260166 0.003447743 -0.002312964 0.001172466 0.004261477 -0.003574923 0.001805844 -0.001596644 0.000602551 -0.000056810 0.004676439 0.002260580 0.000219497 0.000358800 -0.003406458 0.000954920 -0.000280460 -0.004144150 0.001014052 0.004068912 0.002335382 0.003242371 0.005183310 0.000873916 -0.002658364 -0.004267199 -0.008815910 0.004069731 -0.002717745 0.000400085 0.003258679 -0.000051620 0.003984721 0.000219290 0.057157219 0.012500032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.357167372900 -743.357185773374 -0.000018400474 -743.357185453891 0.000000319483 -743.357185886945 -0.000000433053 -743.357185908960 -0.000000022016 -743.357185921291 -0.000000012331 -743.357185921529 -0.000000000238 -743.357185921614 -0.000000000085 -743.357185921654 -0.000000000040 -743.357185922 9 7.398882795214e+02 -3.781202752840e+03 1.275222659778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V -18.825246 -18.801909 -18.783985 -13.988480 -10.052701 -9.982510 -9.970977 -9.943777 -9.941628 -9.922798 -9.920603 -9.913639 -9.912173 -9.912117 -9.906448 -9.885028 -1.032454 -0.983892 -0.953473 -0.861964 -0.775210 -0.735560 -0.708008 -0.698263 -0.663917 -0.636956 -0.589003 -0.574115 -0.554187 -0.530363 -0.487164 -0.479331 -0.471565 -0.455210 -0.440684 -0.428255 -0.418826 -0.408773 -0.395336 -0.384179 -0.370929 -0.367204 -0.362132 -0.352469 -0.351351 -0.337700 -0.327124 -0.316130 -0.311894 -0.292333 -0.288342 -0.286516 -0.257051 -0.246212 -0.225370 -0.193270 -0.190274 -0.076610 -0.065601 -0.048339 -0.011389 0.016353 0.039285 0.055245 0.079356 0.101198 0.105640 0.111443 0.126313 0.128304 0.134041 0.140645 0.147227 0.147574 0.156612 0.165819 0.173048 0.188268 0.195976 0.200716 0.208789 0.222985 0.236978 0.243822 0.256399 0.264736 0.267622 0.275130 0.276060 0.282491 0.296064 0.304086 0.311784 0.319009 0.330119 0.338992 0.343452 0.352562 0.357448 0.361742 0.363516 0.366442 0.369822 0.375839 0.392199 0.397673 0.416817 0.421145 0.423831 0.436486 0.443546 0.454039 0.464200 0.474175 0.485659 0.494911 0.507147 0.546488 0.552552 0.571552 0.590485 0.600778 0.612273 0.624151 0.634768 0.654025 0.668211 0.689595 0.692693 0.710511 0.721268 0.741713 0.762326 0.781559 0.822333 0.833764 0.848746 0.870312 0.887419 0.891852 0.907719 0.937153 0.950074 0.955558 0.969709 0.990180 0.994132 1.019683 1.034124 1.068844 1.076219 1.106351 1.138414 1.151795 1.190293 1.193453 1.217188 1.267281 1.280575 1.365899 1.406132 1.433592 1.497638 1.569594 1.665546 1.807846 22.277260 22.353469 22.462829 22.538966 22.544785 22.571198 22.610028 22.639070 22.659413 22.715237 22.738780 22.779151 31.562031 41.433248 41.509741 41.559828 29.116337 29.115611 29.116880 22.045411 15.957571 15.956926 15.955387 15.956372 15.952942 15.953549 15.954337 15.955515 15.954319 15.954455 15.954524 15.955408 2.505741 2.540701 2.867774 1.814792 1.585529 1.666416 1.693749 1.623469 1.739581 1.550922 1.770315 1.647907 1.581250 1.650039 1.377187 1.682986 1.520936 1.311953 1.257580 1.812278 2.112399 1.295234 1.480650 1.033251 1.524329 1.420564 1.764133 1.333708 1.610039 1.418347 1.239624 1.641268 1.475743 2.294205 1.340469 2.179541 1.834516 2.135903 1.213802 1.928134 1.611637 1.589994 2.263882 1.490062 1.638865 1.820563 1.687047 1.993048 1.383103 1.341405 1.280880 1.307923 1.648999 1.456300 1.404357 2.127904 1.383163 1.634043 1.405446 1.116699 1.664062 1.424971 1.105899 1.664969 1.477269 1.476920 1.353635 1.169829 1.226635 1.528979 1.837752 1.436734 1.290298 1.945313 1.915811 1.308139 1.995212 1.382837 1.439902 1.880152 1.864437 1.732299 1.743088 1.697064 1.820004 1.968726 1.761523 2.141933 1.977842 2.123251 1.670486 1.548534 1.680924 2.179997 1.837692 1.926839 2.295661 2.633032 2.257062 2.659610 1.918115 2.294483 2.238989 2.543013 2.614690 2.502089 2.549375 2.690398 2.714138 2.327145 2.331823 2.407031 2.407568 2.607959 2.326987 2.178971 2.452745 2.500014 2.208970 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|27 H 1S|2S 1.13234 0.85931 0.94931 0.90076 0.96450 1.17947 1.28646 0.14386 0.35470 0.43942 1.13237 0.85939 0.95391 0.88733 1.04678 1.23294 1.16413 0.27462 0.48080 0.38531 1.13257 0.85910 0.98237 0.85128 1.23601 1.04310 1.08843 0.41451 0.36425 0.22549 1.15977 0.83026 0.88985 0.75311 1.09013 0.97350 0.85779 0.15152 0.01491 0.27328 1.17431 0.81378 0.75727 0.45107 0.91557 0.86529 0.81391 0.08062 0.15775 0.22885 1.17435 0.81389 0.75804 0.40826 0.90976 0.91599 0.78635 -0.21458 -0.19549 0.16688 1.17444 0.81382 0.77648 0.31614 0.82678 0.89429 0.80984 -0.06859 -0.02548 0.16524 1.17441 0.81401 0.75717 0.53150 0.92399 0.92578 0.75608 0.11631 0.07829 0.23137 1.17434 0.81407 0.74918 0.55355 0.93111 0.90085 0.79368 0.17706 0.09387 0.24552 1.17446 0.81406 0.77145 0.36858 0.87379 0.90788 0.75857 0.05481 -0.06820 0.19571 1.17430 0.81412 0.74660 0.53405 0.93149 0.89641 0.81360 0.13465 0.05950 0.25807 1.17438 0.81409 0.75338 0.52563 0.92409 0.91666 0.77755 0.15080 0.04454 0.22319 1.17440 0.81410 0.75311 0.54462 0.90916 0.92871 0.76853 -0.01948 0.14882 0.23080 1.17419 0.81430 0.72564 0.72145 0.94898 0.86921 0.91651 0.26136 0.15114 0.20357 1.17432 0.81415 0.74608 0.64041 0.75532 0.95932 0.90759 0.07359 0.19754 0.13083 1.17470 0.81401 0.81494 0.22676 0.79015 0.72309 0.90733 0.09792 0.16733 0.09306 0.51526 0.24274 0.51496 0.25164 0.51615 0.24972 0.51449 0.25036 0.51596 0.25826 0.50674 0.23523 0.50703 0.26675 0.50705 0.26801 0.50649 0.20917 0.50595 0.25055 0.47128 0.14450 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.210125 -0.417582 -0.197105 0.005895 -0.258429 0.476550 0.317040 -0.308920 -0.433241 0.148876 -0.362784 -0.304296 -0.252775 -0.786350 -0.399154 0.190711 0.242006 0.233391 0.234134 0.235147 0.225779 0.258030 0.226213 0.224933 0.284341 0.243500 0.384215 0.00000 2.39502455e-02 -8.03047374e-01 -2.18531417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0609 -2.0411 -0.5555 2.1162 -66.4734 -84.1672 -97.7620 7.4861 1.5031 -3.7154 16.3274 -1.3663 -14.9611 7.4861 1.5031 -3.7154 -47.5353 0.4761 -64.1736 10.6106 -4.6851 15.1780 -5.5401 0.4618 -8.0233 5.1160 -2920.5625 -1476.1986 -379.1069 -293.4959 -93.0920 -359.7887 124.2079 108.1635 164.7433 -777.7540 -633.4970 -320.0776 -33.5431 21.5853 -119.4709 0 -743.3571859 8.23E-9 1.489E-5 12.1390499,-1.0158242,-11.1232257,5.565703,1.1175347,-2.7623356 C01 [X(C12H11N1O3)] 0.0239502 -0.8030474 -0.2185314 @ -0.000027040 0.000010972 -0.000005331 -0.000033939 -0.000025215 -0.000021118 -0.000021631 -0.000013061 0.000005874 0.000011205 0.000026895 -0.000005328 -0.000014567 -0.000024270 0.000010760 -0.000005890 -0.000005780 -0.000005762 0.000019920 0.000006270 -0.000004553 0.000004757 0.000007227 -0.000004202 0.000010477 0.000010471 0.000000321 -0.000006659 -0.000018420 -0.000005624 0.000005009 -0.000016626 0.000005011 0.000004338 -0.000004911 0.000000276 -0.000018002 0.000003985 -0.000003944 -0.000007669 0.000016259 -0.000004417 0.000009331 0.000002685 -0.000022919 0.000077222 0.000036241 0.000028868 0.000000214 -0.000000179 -0.000004431 -0.000000633 0.000000838 -0.000004870 -0.000008620 0.000004009 0.000006451 -0.000000359 -0.000001739 -0.000005066 -0.000000606 0.000001367 -0.000001536 0.000001516 -0.000004842 -0.000000310 0.000002920 -0.000002730 -0.000003682 0.000002546 -0.000003682 -0.000000653 0.000003759 0.000000804 0.000017477 -0.000007477 -0.000013269 0.000016677 -0.000000121 0.000006701 0.000012032 206.1332999999999 AuxInfo=1/0/N:14,13,9,11,12,8,15,10,6,7,16,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s5;s1s5;s6;s6;s4;s7;s8s10;s9s11;s10;s1;s2s3s15;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000274979 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:14,13,9,11,12,8,15,10,6,7,16,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s5;s1s5;s6;s6;s4;s7;s8s10;s9s11;s10;s1;s2s3s15;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32270.inp" -scrdir="/scratch/" chk=000274979-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 000274979 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000091 0.000029 0.088751 0.020156 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.805222e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1022.7346245947 182 428 182 57 57 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 0 206.1332999999999 AuxInfo=1/0/N:14,13,9,11,12,8,15,10,6,7,16,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s5;s1s5;s6;s6;s4;s7;s8s10;s9s11;s10;s1;s2s3s15;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.685805 0.000000 2.897099 2.332082 0.000000 2.714129 6.334112 4.958696 0.000000 2.403917 5.798010 4.442676 1.384809 0.000000 3.728510 6.811825 5.385534 2.487588 1.447662 0.000000 1.402188 4.423258 3.340375 2.440629 1.446804 2.482394 0.000000 4.857900 8.138718 6.590074 2.847508 2.454371 1.434167 3.773497 0.000000 4.255266 6.721605 5.451786 3.781183 2.498990 1.431048 2.855305 2.514872 0.000000 4.064508 7.669401 6.177313 1.350490 2.353221 2.818692 3.672099 2.448104 4.248424 0.000000 2.482703 4.312856 3.463177 3.722225 2.471652 2.837917 1.402170 4.271049 2.455978 4.824506 0.000000 4.993206 8.511102 6.927926 2.443190 2.782356 2.447031 4.229127 1.392550 3.773126 1.440156 5.078530 0.000000 3.771079 5.607256 4.614055 4.240073 2.855650 2.442687 2.455707 3.773113 1.394085 5.049183 1.427672 4.888958 0.000000 4.936401 8.475297 7.034265 2.449805 3.729510 4.333257 4.888523 3.835829 5.762584 1.514626 6.158931 2.564464 6.519590 0.000000 1.447749 2.382444 2.499092 4.159561 3.739207 4.928490 2.448604 6.174018 5.152796 5.509399 2.890713 6.416053 4.317186 6.325180 0.000000 2.490029 1.405444 1.242351 5.019919 4.503539 5.557426 3.199773 6.837822 5.608416 6.336619 3.310866 7.168464 4.646139 7.177327 1.531328 0.000000 5.845842 8.978904 7.416835 3.943896 3.453879 2.188714 4.664005 1.096388 2.753067 3.452877 4.925018 2.170552 4.137690 4.731968 7.103403 7.705927 0.000000 5.350983 7.703957 6.416397 4.670860 3.487493 2.189249 3.951281 2.757588 1.095982 4.910534 3.453849 4.140956 2.170563 6.409871 6.227224 6.627935 2.540969 0.000000 2.773222 3.513300 3.131812 4.616848 3.472669 3.931265 2.179792 5.364722 3.429549 5.804298 1.094080 6.150375 2.172890 7.066334 2.595122 2.778956 5.998296 4.335212 0.000000 6.046875 9.581725 7.952859 3.416021 3.876562 3.450043 5.323335 2.170992 4.679709 2.195335 6.157004 1.095227 5.883066 2.766008 7.479804 8.230096 2.521604 4.871869 7.234586 0.000000 4.654368 5.886261 5.099412 5.334944 3.950766 3.441043 3.435673 4.673003 2.163976 6.126241 2.177440 5.877724 1.095339 7.605954 4.956232 5.117542 4.859144 2.508172 2.474677 6.827521 0.000000 4.529320 7.923312 6.619871 2.509169 3.893168 4.807031 4.794236 4.596918 6.196632 2.149033 6.157773 3.465979 6.748814 1.100472 5.819316 6.686669 5.582785 6.972911 6.950623 3.826821 7.843864 0.000000 5.668138 9.077418 7.438197 3.194910 4.387484 4.847564 5.579254 4.188847 6.258826 2.174489 6.808222 2.876086 7.091154 1.106499 7.056728 7.741369 4.969513 6.823291 7.729723 2.810151 8.159749 1.795036 0.000000 5.654713 9.264831 7.968311 3.187782 4.383456 4.848008 5.573204 4.195300 6.258181 2.175368 6.802870 2.886343 7.087924 1.106642 7.020107 8.008777 4.978709 6.825256 7.728122 2.828365 8.157802 1.795363 1.780881 0.000000 2.038066 2.643571 3.146468 4.542522 4.421805 5.727790 3.310071 6.868392 6.106922 5.854539 3.941645 6.925235 5.357660 6.437184 1.103130 2.145358 7.856096 7.193147 3.674174 7.943959 6.026736 5.770713 7.197722 7.085868 0.000000 2.136324 2.586921 3.225672 4.689032 4.060520 5.065986 2.699607 6.383401 5.065713 6.014066 2.726463 6.781735 4.078379 6.943115 1.107979 2.166826 7.231585 6.087665 2.214577 7.858994 4.564719 6.521513 7.750322 7.535382 1.787433 0.000000 4.445669 0.995392 2.425341 6.990434 6.434643 7.383397 5.095562 8.702154 7.230004 8.297544 4.900570 9.103571 6.100094 9.103777 3.263860 1.976568 9.507699 8.167419 4.082844 10.163555 6.294235 8.561692 9.621407 9.953552 3.541625 3.526785 0.000000 C12H11NO3 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 0 206.1332999999999 AuxInfo=1/0/N:14,13,9,11,12,8,15,10,6,7,16,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:27OOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s5;s1s5;s6;s6;s4;s7;s8s10;s9s11;s10;s1;s2s3s15;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9565206 0.3168263 0.2540007 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= 7021 NPrTT= 36415 LenC2= 6344 LenP2D= 21268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.86D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -743.077116813866 -743.029510263770 0.047606550096 -743.239999568067 -0.210489304297 -743.189751915303 0.050247652764 -743.335254913562 -0.145502998260 -743.355565840307 -0.020310926745 -743.356741353712 -0.001175513405 -743.357101089423 -0.000359735711 -743.357138384346 -0.000037294923 -743.357140732715 -0.000002348369 -743.357188413471 -0.000047680756 -743.357188453365 -0.000000039894 -743.357188706361 -0.000000252996 -743.357188806815 -0.000000100455 -743.357188825758 -0.000000018943 -743.357188826872 -0.000000001113 -743.357188826985 -0.000000000113 -743.357188827000 -0.000000000015 -743.357188827 18 7.398882571424e+02 -3.781202542456e+03 1.275222471892e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741780. 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= 16653 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= 8.48D-15 1.19D-09 XBig12= 4.74D+02 1.16D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.48D-15 1.19D-09 XBig12= 1.48D+02 3.21D+00. 81 vectors produced by pass 2 Test12= 8.48D-15 1.19D-09 XBig12= 7.22D-01 8.05D-02. 81 vectors produced by pass 3 Test12= 8.48D-15 1.19D-09 XBig12= 2.51D-04 1.44D-03. 64 vectors produced by pass 4 Test12= 8.48D-15 1.19D-09 XBig12= 5.25D-08 2.70D-05. 13 vectors produced by pass 5 Test12= 8.48D-15 1.19D-09 XBig12= 5.86D-12 4.56D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.19D-09 XBig12= 1.22D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.589 17.511 162.447 -15.125 4.310 81.660 391.946 37.856 342.825 -49.755 14.560 146.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1299.200S Fri Mar 9 15:11:39 2018 -18.82524 -18.80190 -18.78397 -13.98849 -10.05269 -9.98251 -9.97098 -9.94378 -9.94164 -9.92281 -9.92061 -9.91365 -9.91218 -9.91212 -9.90646 -9.88503 -1.03245 -0.98389 -0.95347 -0.86197 -0.77522 -0.73556 -0.70801 -0.69827 -0.66392 -0.63696 -0.58900 -0.57412 -0.55419 -0.53037 -0.48717 -0.47933 -0.47156 -0.45521 -0.44069 -0.42825 -0.41882 -0.40878 -0.39534 -0.38418 -0.37093 -0.36721 -0.36213 -0.35247 -0.35135 -0.33770 -0.32712 -0.31613 -0.31190 -0.29233 -0.28835 -0.28652 -0.25705 -0.24621 -0.22538 -0.19328 -0.19028 -0.07661 -0.06560 -0.04835 -0.01139 0.01636 0.03928 0.05525 0.07936 0.10119 0.10563 0.11144 0.12632 0.12830 0.13404 0.14065 0.14723 0.14758 0.15661 0.16581 0.17305 0.18826 0.19596 0.20072 0.20878 0.22299 0.23697 0.24381 0.25636 0.26470 0.26761 0.27510 0.27606 0.28248 0.29606 0.30407 0.31177 0.31900 0.33010 0.33899 0.34343 0.35254 0.35744 0.36173 0.36352 0.36644 0.36985 0.37583 0.39218 0.39766 0.41681 0.42114 0.42374 0.43648 0.44358 0.45400 0.46422 0.47416 0.48564 0.49492 0.50714 0.54648 0.55254 0.57154 0.59049 0.60078 0.61227 0.62414 0.63476 0.65402 0.66820 0.68960 0.69268 0.71051 0.72126 0.74171 0.76232 0.78155 0.82233 0.83374 0.84876 0.87029 0.88742 0.89184 0.90771 0.93714 0.95007 0.95555 0.96970 0.99017 0.99408 1.01969 1.03411 1.06884 1.07622 1.10633 1.13836 1.15177 1.19027 1.19344 1.21716 1.26730 1.28055 1.36588 1.40612 1.43358 1.49763 1.56960 1.66553 1.80785 22.27725 22.35348 22.46282 22.53896 22.54479 22.57119 22.61002 22.63906 22.65940 22.71523 22.73878 22.77914 31.56202 41.43325 41.50975 41.55983 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.210159 -0.417599 -0.197156 0.006070 -0.258641 0.476485 0.317318 -0.308814 -0.433140 0.148750 -0.362894 -0.304308 -0.252824 -0.786347 -0.399161 0.190816 0.241961 0.233359 0.234128 0.235146 0.225800 0.258037 0.226208 0.224935 0.284337 0.243491 0.384205 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 O N C C C C C C C C C C C C -0.210159 -0.033394 -0.197156 0.006070 -0.258641 0.476485 0.317318 -0.066853 -0.199780 0.148750 -0.128766 -0.069163 -0.027025 -0.077168 0.128667 0.190816 0.00000 2.20655915e-01 6.94216642e-01 -4.03288748e-01 2.09588508e+02 1.75106451e+01 1.62447132e+02 -1.51246709e+01 4.31049654e+00 8.16603198e+01 -4.1846 -0.0007 -0.0001 0.0001 3.6856 11.5345 23.6624 33.9988 57.6397 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 23.5281 33.9551 57.6185 63.3184 93.6174 152.8803 168.0411 188.3432 258.2808 286.2847 303.0417 318.6413 424.7748 431.7885 440.4369 486.5825 491.0022 513.6090 520.0185 574.5545 577.5745 623.1132 630.6851 672.0170 685.5473 705.0040 755.0254 814.4156 824.8761 838.1745 845.1311 878.0323 888.6006 964.1196 974.6449 983.6258 998.3249 1010.1713 1030.6417 1045.4312 1083.3563 1097.6376 1149.3638 1184.2122 1220.0840 1237.6499 1239.4351 1253.5870 1268.0029 1296.9948 1347.3241 1355.6921 1386.8557 1403.9394 1426.0099 1441.4416 1446.6769 1467.9788 1472.1105 1502.6829 1555.1436 1601.8087 1618.2585 1693.0856 2979.5163 2992.3624 3055.7500 3080.9451 3119.5038 3124.7299 3126.8778 3146.1824 3152.3731 3165.1768 3518.2820 8.5192 6.4376 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