Gaussian 09 GINC-KIMIK2031 CBGUSER 000251520 EM64L-G09RevD.01 9-Feb-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 192.0852999999999 0 1 AuxInfo=1/0/N:10,11,8,9,13,14,12,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(8,9)(10,12)(11,13)/CRV:5.3,6.3,7.3,11.1,13.1,14.1/rA:26O1OOO1O1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s9;s1s6s7;s2s4s10;s3s5s11;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5629.inp" -scrdir="/scratch/" chk=000251520.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 000251520 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 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 25 14 26 13 14 8 12 23 9 12 24 10 15 16 11 17 18 13 19 20 14 21 22 1.2239 1.3775 0.9949 1.3724 0.9966 1.2082 1.2122 1.4766 1.4032 1.0122 1.4818 1.427 1.0298 1.5405 1.1191 1.1144 1.5394 1.1137 1.1192 1.4943 1.1164 1.1128 1.4942 1.1184 1.1133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 8 8 12 9 9 12 6 6 6 10 10 15 7 7 7 11 11 17 8 8 8 13 13 19 9 9 9 14 14 21 1 1 6 2 2 4 3 3 5 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 25 26 12 23 23 12 24 24 10 15 16 15 16 16 11 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 6 7 7 4 10 10 5 11 11 112.723 112.9555 119.5535 117.7667 122.5746 116.0286 113.1363 117.912 110.3302 109.8207 109.4159 109.4319 110.574 107.2134 113.4011 107.4108 108.9643 110.6842 108.7628 107.4384 111.0788 110.0521 111.3286 110.4294 109.4475 104.3059 112.2014 109.6319 110.3689 109.1578 110.8256 104.3534 122.2313 122.5804 115.0995 119.7584 109.7345 130.5023 119.7707 110.389 129.8376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 12 12 12 23 23 23 8 8 23 23 12 12 12 24 24 24 9 9 24 24 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 19 19 20 20 9 9 21 21 22 22 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 14 14 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 4 10 5 11 10 15 16 10 15 16 1 7 1 7 11 17 18 11 17 18 1 6 1 6 13 19 20 13 19 20 13 19 20 14 21 22 14 21 22 14 21 22 2 4 2 4 2 4 3 5 3 5 3 5 -0.5312 -179.8163 -0.7017 178.7543 -88.8978 31.8108 149.235 94.7345 -144.5568 -27.1327 2.3616 -174.2936 178.5473 1.892 77.2998 -160.0804 -43.9858 -63.5216 59.0983 175.1929 11.9671 -171.3907 150.8645 -32.4933 -166.2323 71.1581 -43.9864 72.8268 -49.7828 -164.9273 -45.0521 -167.6617 77.1938 57.7811 -63.6791 -178.0849 -63.0089 175.5309 61.1252 179.1796 57.7195 -56.6863 -166.7477 14.0684 -44.3565 136.4596 69.921 -109.2628 148.0999 -32.5151 -90.1685 89.2165 24.2203 -156.3947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5160 LenP2D= 17177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.01D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00108 0.00148 0.00234 0.00554 0.00747 0.00885 0.01124 0.01278 0.01638 0.01982 0.02069 0.03750 0.03916 0.04341 0.04417 0.04650 0.04875 0.05262 0.05364 0.05426 0.05520 0.06012 0.09234 0.09344 0.09476 0.09810 0.12634 0.12815 0.13155 0.13428 0.14982 0.15699 0.16005 0.16144 0.21880 0.21892 0.21989 0.22084 0.23021 0.23848 0.24184 0.24649 0.25037 0.25702 0.25832 0.27955 0.28880 0.31509 0.31713 0.31802 0.31899 0.32043 0.32190 0.32244 0.32324 0.32395 0.33152 0.34504 0.35885 0.38259 0.38300 0.42956 0.45274 0.45625 0.48233 0.48542 0.49868 0.50333 0.82391 0.97132 1.00000 RFO step: Lambda=-1.78341870D-08. 1 2 0.00115230 0.00000075 0.00000075 0.00000040 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.40903 2.65351 1.88234 2.63931 1.88270 2.36592 2.37321 2.77680 2.63650 1.92681 2.76569 2.63497 1.93218 2.92008 2.08585 2.08538 2.92051 2.09156 2.08461 2.85667 2.08901 2.09121 2.86448 2.09241 2.08917 1.90290 1.91293 2.10105 2.07717 2.10355 2.11634 2.03172 2.13369 1.95564 1.90885 1.89505 1.90029 1.92575 1.87656 1.97105 1.91738 1.86259 1.91243 1.90901 1.88917 1.95626 1.90617 1.94035 1.90515 1.89332 1.85984 1.96392 1.92017 1.93696 1.88465 1.89629 1.85806 2.12698 2.14708 2.00913 2.12464 1.94146 2.21706 2.12261 1.94948 2.21106 -0.01197 3.13646 -0.01771 3.11574 -1.30147 0.80734 2.85027 1.89699 -2.27738 -0.23445 0.04458 -3.09726 3.12844 -0.01340 1.95401 -2.18843 -0.14416 -1.13126 1.00948 3.05376 0.01363 -3.12771 3.09557 -0.04577 -3.05481 1.11486 -0.93248 1.11461 -0.99890 -3.04624 -0.94099 -3.05450 1.18134 1.04194 -1.06032 -3.11210 -1.10156 3.07937 1.02759 3.11332 1.01106 -1.04072 -3.12456 0.02432 -1.01045 2.13843 1.00954 -2.12477 2.90982 -0.24042 -1.25078 1.88217 0.75780 -2.39244 -0.00004 0.00001 0.00000 0.00005 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00004 -0.00001 0.00019 0.00001 -0.00001 -0.00005 -0.00005 -0.00002 -0.00001 -0.00003 0.00008 -0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00009 0.00006 -0.00002 -0.00014 -0.00001 0.00002 -0.00002 -0.00009 -0.00002 0.00002 -0.00007 -0.00007 0.00008 0.00002 -0.00004 0.00016 0.00000 -0.00004 0.00001 -0.00008 -0.00004 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00006 -0.00007 0.00009 -0.00010 0.00016 -0.00015 -0.00001 -0.00002 0.00001 0.00009 -0.00001 -0.00006 0.00005 -0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00005 -0.00006 0.00010 -0.00003 -0.00029 0.00011 -0.00006 0.00029 0.00031 0.00031 0.00163 0.00165 0.00165 -0.00039 -0.00039 -0.00175 -0.00174 0.00031 0.00027 0.00030 -0.00030 -0.00034 -0.00031 -0.00115 -0.00115 -0.00050 -0.00050 -0.00031 -0.00017 0.00000 -0.00045 -0.00031 -0.00014 -0.00033 -0.00019 -0.00002 -0.00003 -0.00012 -0.00004 0.00001 -0.00009 -0.00001 -0.00001 -0.00010 -0.00002 -0.00104 -0.00131 -0.00116 -0.00144 -0.00131 -0.00158 0.00112 0.00094 0.00115 0.00097 0.00112 0.00094 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00006 -0.00003 0.00003 -0.00002 0.00004 -0.00005 0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00003 0.00007 0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00002 0.00004 -0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00003 0.00006 -0.00023 -0.00025 -0.00018 0.00022 0.00020 0.00027 -0.00011 -0.00018 -0.00057 -0.00063 -0.00016 -0.00011 -0.00007 0.00023 0.00029 0.00033 -0.00005 0.00001 -0.00047 -0.00041 0.00019 0.00022 0.00012 0.00020 0.00023 0.00014 0.00013 0.00016 0.00007 -0.00010 -0.00012 -0.00013 -0.00015 -0.00017 -0.00018 -0.00018 -0.00020 -0.00021 0.00006 0.00010 0.00006 0.00010 0.00012 0.00016 -0.00020 -0.00010 -0.00017 -0.00007 -0.00015 -0.00005 -0.00008 0.00004 0.00000 0.00021 0.00001 -0.00001 -0.00005 -0.00004 0.00001 0.00000 -0.00003 0.00006 -0.00001 -0.00005 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00007 0.00005 -0.00001 -0.00010 -0.00001 0.00001 -0.00003 -0.00010 -0.00003 0.00003 -0.00009 -0.00007 0.00006 0.00001 -0.00010 0.00017 -0.00001 -0.00004 0.00000 -0.00002 -0.00007 0.00003 0.00001 0.00003 -0.00004 0.00004 0.00003 -0.00004 0.00008 -0.00012 0.00013 -0.00008 0.00001 -0.00001 -0.00003 0.00009 -0.00003 -0.00004 0.00007 0.00001 -0.00008 0.00001 -0.00001 0.00001 -0.00005 -0.00006 0.00011 -0.00006 -0.00029 0.00008 0.00000 0.00006 0.00006 0.00013 0.00184 0.00185 0.00191 -0.00051 -0.00056 -0.00232 -0.00237 0.00014 0.00016 0.00023 -0.00007 -0.00006 0.00001 -0.00120 -0.00114 -0.00097 -0.00091 -0.00012 0.00005 0.00013 -0.00025 -0.00008 0.00000 -0.00020 -0.00003 0.00005 -0.00013 -0.00024 -0.00017 -0.00014 -0.00026 -0.00019 -0.00019 -0.00030 -0.00023 -0.00097 -0.00121 -0.00110 -0.00134 -0.00119 -0.00143 0.00092 0.00084 0.00098 0.00090 0.00097 0.00089 2.40895 2.65355 1.88234 2.63952 1.88272 2.36591 2.37316 2.77676 2.63651 1.92681 2.76566 2.63502 1.93217 2.92004 2.08588 2.08538 2.92051 2.09157 2.08459 2.85660 2.08906 2.09120 2.86437 2.09240 2.08918 1.90287 1.91283 2.10102 2.07720 2.10346 2.11627 2.03179 2.13370 1.95555 1.90902 1.89504 1.90026 1.92575 1.87654 1.97098 1.91741 1.86261 1.91246 1.90897 1.88921 1.95629 1.90613 1.94043 1.90503 1.89345 1.85976 1.96394 1.92016 1.93693 1.88474 1.89627 1.85802 2.12705 2.14709 2.00905 2.12465 1.94145 2.21707 2.12256 1.94943 2.21117 -0.01203 3.13617 -0.01763 3.11574 -1.30142 0.80741 2.85040 1.89883 -2.27553 -0.23254 0.04408 -3.09782 3.12612 -0.01578 1.95416 -2.18828 -0.14393 -1.13133 1.00942 3.05377 0.01243 -3.12885 3.09460 -0.04668 -3.05493 1.11491 -0.93235 1.11437 -0.99898 -3.04624 -0.94119 -3.05454 1.18139 1.04181 -1.06056 -3.11227 -1.10170 3.07911 1.02740 3.11313 1.01076 -1.04095 -3.12553 0.02311 -1.01155 2.13709 1.00835 -2.12619 2.91074 -0.23958 -1.24980 1.88307 0.75877 -2.39155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.005319 0.001152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.360500e-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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 25 14 26 13 14 8 12 23 9 12 24 10 15 16 11 17 18 13 19 20 14 21 22 1.2748 1.4042 0.9961 1.3967 0.9963 1.252 1.2559 1.4694 1.3952 1.0196 1.4635 1.3944 1.0225 1.5452 1.1038 1.1035 1.5455 1.1068 1.1031 1.5117 1.1055 1.1066 1.5158 1.1073 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 14 8 8 12 9 9 12 6 6 6 10 10 15 7 7 7 11 11 17 8 8 8 13 13 19 9 9 9 14 14 21 1 1 6 2 2 4 3 3 5 2 3 6 6 6 7 7 7 8 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 26 26 12 12 12 23 23 23 8 8 23 23 12 12 12 24 24 24 9 9 24 24 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 19 19 20 20 9 9 21 21 22 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 13 13 14 14 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 4 10 5 11 10 15 16 10 15 16 1 7 1 7 11 17 18 11 17 18 1 6 1 6 13 19 20 13 19 20 13 19 20 14 21 22 14 21 22 14 21 22 2 4 2 4 2 4 3 5 3 5 3 -0.6857 179.7061 -1.0146 178.5188 -74.5689 46.2574 163.3085 108.6895 -130.4842 -13.433 2.5545 -177.4599 179.2465 -0.7679 111.9567 -125.388 -8.2596 -64.8163 57.839 174.9674 0.7807 -179.2047 177.363 -2.6224 -175.0278 63.8768 -53.4272 63.8626 -57.2327 -174.5368 -53.9147 -175.0101 67.6859 59.6989 -60.7518 -178.3101 -63.1146 176.4347 58.8765 178.38 57.9293 -59.629 -179.0239 1.3935 -57.8947 122.5227 57.8424 -121.7402 166.7202 -13.7753 -71.6643 107.8401 43.4186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.0852999999999 AuxInfo=1/0/N:10,11,8,9,13,14,12,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(8,9)(10,12)(11,13)/CRV:5.3,6.3,7.3,11.1,13.1,14.1/rA:26O1OOO1O1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s9;s1s6s7;s2s4s10;s3s5s11;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.402839 0.000000 5.449995 8.733230 0.000000 5.326956 2.238205 9.537190 0.000000 4.534373 7.664461 2.237205 8.097510 0.000000 2.301926 4.824711 6.004709 4.307812 4.305907 0.000000 2.327030 6.815870 4.348823 6.621079 2.886009 2.388342 0.000000 2.795814 3.700425 7.164388 2.893830 5.612510 1.476580 3.756777 0.000000 2.763493 7.723040 3.650028 7.756143 2.965950 3.724970 1.481765 4.954943 0.000000 3.411964 2.349603 7.083647 2.457186 5.734922 2.476667 4.542466 1.540468 5.591065 0.000000 3.313525 7.625228 2.354786 8.093839 2.454121 4.383165 2.525348 5.508314 1.539426 5.737620 0.000000 1.223882 5.543237 5.137269 5.314404 3.776244 1.403236 1.426990 2.488638 2.467319 3.289366 3.199778 0.000000 4.656548 1.377546 8.515036 1.208199 7.201380 3.784717 5.976295 2.502338 7.027948 1.494285 7.186499 4.672772 0.000000 4.302816 7.868615 1.372420 8.437720 1.212206 4.696399 3.001137 5.928376 2.518089 6.013641 1.494194 3.843418 7.486737 0.000000 2.492089 4.004786 7.534787 3.112914 6.184019 2.133848 3.994119 1.119108 4.994958 2.184609 5.637755 2.628196 2.862236 6.316571 0.000000 3.799350 4.003610 8.039664 2.622289 6.310732 2.125141 4.459181 1.114414 5.776079 2.195798 6.448044 3.353639 2.660019 6.768387 1.797905 0.000000 3.787599 8.741689 3.815366 8.667804 3.164147 4.484878 2.103210 5.808237 1.113688 6.549049 2.195740 3.360809 7.991914 2.815681 5.883888 6.520560 0.000000 2.475899 7.787048 4.468165 7.746263 4.039979 4.003054 2.127491 5.018016 1.119230 5.732971 2.175064 2.630716 7.077658 3.469901 4.805830 5.875821 1.800018 0.000000 2.972614 2.520776 6.544561 3.233235 5.513507 2.830984 4.429892 2.190619 5.222969 1.116425 5.170235 3.162261 2.154974 5.579569 2.460491 3.112068 6.265923 5.283077 0.000000 3.942833 2.697531 6.697249 3.098523 5.237237 2.639908 4.566693 2.204166 5.669217 1.112798 5.680070 3.550903 2.139735 5.674582 3.109962 2.672902 6.562931 6.017418 1.760311 0.000000 2.806716 6.741722 2.872593 7.387538 2.985575 4.113408 2.820845 5.007777 2.185796 5.030474 1.118447 2.967688 6.419448 2.140188 5.084441 6.035855 3.116609 2.493370 4.318779 5.050910 0.000000 4.074154 8.498751 2.429842 9.039945 3.291579 5.421224 3.478891 6.492433 2.191386 6.709609 1.113255 4.159483 8.123134 2.157481 6.510603 7.458445 2.551133 2.495465 6.051353 6.707671 1.762837 0.000000 3.213975 5.328527 6.108010 4.711230 4.153665 1.012163 2.591244 2.144130 4.052490 3.044534 4.742909 2.126716 4.271495 4.784887 2.977338 2.367938 4.627225 4.525551 3.580219 2.896000 4.646669 5.820789 0.000000 3.182171 6.997757 4.104016 6.850159 2.237663 2.600706 1.029800 4.065873 2.110745 4.733288 2.817580 2.114850 6.184439 2.744594 4.544406 4.647027 2.432933 3.012945 4.743469 4.517503 3.231912 3.830396 2.431549 0.000000 6.283681 0.994907 9.716852 2.365196 8.649852 5.692918 7.756236 4.467559 8.678959 3.246317 8.605764 6.457954 1.986525 8.863107 4.692695 4.613667 9.697694 8.703103 3.474666 3.603839 7.709483 9.465732 6.170909 7.947436 0.000000 6.198935 9.079636 0.996604 9.930379 2.366865 6.465262 4.944129 7.640968 4.433253 7.488971 3.252657 5.760416 8.900031 1.985863 8.125537 8.450447 4.511386 5.339773 7.029341 6.967628 3.738366 3.414531 6.440429 4.513257 10.053938 0.000000 1.2766634 0.2426319 0.2235137 -14.01682 -14.00978 -10.05017 -10.03678 -10.01746 -9.94251 -9.93882 -9.92362 -9.91579 -1.04897 -1.03528 -0.97433 -0.96038 -0.94672 -0.84719 -0.82714 -0.72681 -0.71271 -0.63558 -0.60647 -0.55962 -0.54125 -0.52928 -0.51393 -0.46765 -0.46172 -0.44466 -0.43483 -0.42565 -0.41533 -0.41085 -0.39875 -0.38510 -0.37362 -0.36677 -0.36383 -0.34966 -0.33975 -0.33786 -0.33238 -0.32230 -0.30975 -0.29210 -0.27821 -0.25222 -0.23821 -0.22260 -0.21487 -0.19953 -0.05426 -0.04166 0.01069 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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81707 -18.80271 -18.78057 -18.76719 -18.72684 -14.01682 -14.00978 -10.05017 -10.03678 -10.01746 -9.94251 -9.93882 -9.92362 -9.91579 -1.04897 -1.03528 -0.97433 -0.96038 -0.94672 -0.84719 -0.82714 -0.72681 -0.71271 -0.63558 -0.60647 -0.55962 -0.54125 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1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13241 0.85930 0.96613 0.83492 1.28583 1.08033 1.05894 0.42695 0.40020 0.22557 1.13232 0.85943 0.95118 0.87494 1.08985 1.14970 1.22581 0.29770 0.36936 0.46627 1.13232 0.85941 0.95282 0.87328 1.16766 1.08768 1.20847 0.39673 0.30566 0.42530 1.13245 0.85923 0.97445 0.83027 1.18249 1.16250 1.06676 0.29445 0.34737 0.36310 1.13243 0.85926 0.97125 0.82987 1.13707 1.20416 1.07647 0.39039 0.42530 0.21227 1.15911 0.83127 0.81635 0.70641 0.93775 1.21418 0.97006 0.12490 0.51170 0.13955 1.15924 0.83109 0.82709 0.73495 0.91873 1.17817 0.98624 0.09855 0.46177 0.18938 1.17432 0.81433 0.72909 0.64572 0.77701 0.89655 0.95224 0.05562 0.10867 0.23283 1.17433 0.81431 0.72968 0.64144 0.85215 0.89030 0.88176 0.14121 0.11731 0.18005 1.17423 0.81419 0.72924 0.62183 0.85619 0.89665 0.94346 0.09758 0.10747 0.22536 1.17421 0.81421 0.72684 0.63363 0.94545 0.86714 0.88901 0.21636 0.07943 0.13612 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AuxInfo=1/0/N:10,11,8,9,13,14,12,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(8,9)(10,12)(11,13)/CRV:5.3,6.3,7.3,11.1,13.1,14.1/rA:26O1OOO1O1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s9;s1s6s7;s2s4s10;s3s5s11;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.216562 0.000000 6.111220 9.751324 0.000000 5.068332 2.321313 10.266610 0.000000 5.129097 8.907423 2.316642 8.956322 0.000000 2.334442 4.905897 6.327132 4.334077 4.723496 0.000000 2.346612 6.749833 4.374509 6.530439 2.894413 2.354174 0.000000 2.817922 3.778573 7.668168 2.879430 6.173240 1.469419 3.721877 0.000000 2.854283 7.708198 3.770210 7.663375 2.903144 3.723156 1.463542 4.973275 0.000000 3.202236 2.407222 7.846147 2.476323 6.716367 2.500363 4.439322 1.545242 5.538507 0.000000 3.877192 8.178566 2.411170 8.510941 2.479790 4.649573 2.508601 5.911215 1.545465 6.179362 0.000000 1.274806 5.497389 5.530389 5.203777 4.188481 1.395173 1.394365 2.485834 2.490778 3.189564 3.534852 0.000000 4.427557 1.404176 9.339198 1.251993 8.217003 3.836900 5.894001 2.535650 6.971790 1.511685 7.652901 4.587982 0.000000 4.940959 8.863979 1.396662 9.150175 1.255851 5.063310 3.023817 6.450542 2.545779 6.796693 1.515817 4.257520 8.306562 0.000000 2.652029 4.086167 8.179036 2.885894 6.709877 2.110298 4.005619 1.103785 5.087915 2.170224 6.203513 2.693884 2.805113 6.918903 0.000000 3.869326 4.068004 8.327828 2.753153 6.654956 2.100060 4.438271 1.103537 5.792619 2.188805 6.735588 3.367267 2.749763 7.099402 1.780300 0.000000 3.660265 8.650167 4.019894 8.402164 2.981875 4.365939 2.113637 5.649831 1.106803 6.409718 2.181655 3.242016 7.817223 2.821734 5.682284 6.374922 0.000000 2.345728 7.401608 4.571967 7.394931 3.983811 3.895132 2.070682 4.910876 1.103126 5.374913 2.176396 2.513254 6.712401 3.488165 4.834882 5.846916 1.790606 0.000000 2.610911 2.651377 7.459390 3.181240 6.584193 2.783477 4.216931 2.175828 5.079093 1.105456 5.652273 2.959654 2.145692 6.466797 2.477114 3.093297 6.024302 4.754455 0.000000 3.779819 2.640895 7.477477 3.170160 6.412663 2.734581 4.543232 2.201747 5.688778 1.106623 6.103352 3.513520 2.137818 6.528172 3.098546 2.597415 6.600947 5.692752 1.773139 0.000000 3.663959 7.442184 2.751220 8.035859 3.094271 4.512935 2.784352 5.631927 2.187692 5.629736 1.107253 3.460015 7.072044 2.135424 5.996330 6.510047 3.099016 2.502400 5.023280 5.480662 0.000000 4.570433 9.006547 2.549135 9.395401 3.243272 5.645529 3.460010 6.857600 2.198667 7.094528 1.105540 4.435227 8.532603 2.142821 7.049027 7.727379 2.527057 2.527036 6.468698 7.075583 1.772533 0.000000 3.245472 5.525590 6.185525 4.891763 4.355746 1.019626 2.534201 2.156890 3.996780 3.183866 4.821798 2.105042 4.460255 4.926061 2.917885 2.331647 4.513372 4.415140 3.636107 3.145080 4.786627 5.874663 0.000000 3.267770 7.177890 4.182448 6.889979 2.284082 2.563770 1.022465 4.031028 2.125685 4.830526 2.847474 2.123980 6.289244 2.817364 4.482809 4.538479 2.484173 2.980013 4.799144 4.765632 3.217806 3.856288 2.317736 0.000000 6.058571 0.996091 10.746822 2.390635 9.872560 5.739712 7.666175 4.498610 8.634470 3.272342 9.151042 6.379697 1.968739 9.849709 4.693470 4.651172 9.553807 8.292495 3.563639 3.554933 8.423076 9.967950 6.343429 8.093313 0.000000 6.831700 10.276232 0.996284 10.750079 2.392919 6.760468 4.923090 8.130997 4.500200 8.352399 3.279857 6.117755 9.844038 1.968989 8.717578 8.689649 4.651966 5.397572 8.071183 7.898404 3.628906 3.497960 6.476512 4.537848 11.268652 0.000000 1.5830907 0.2046877 0.1997414 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= 157 157 157 157 157 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5042 LenP2D= 16800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.09D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -758.312059386366 -758.428472324602 -0.116412938237 -758.548367743571 -0.119895418968 -757.789998363302 0.758369380269 -758.623765982622 -0.833767619320 -758.691946655536 -0.068180672915 -758.697542410306 -0.005595754770 -758.697852809640 -0.000310399334 -758.697888588059 -0.000035778418 -758.697895040528 -0.000006452469 -758.697972095393 -0.000077054865 -758.697972045497 0.000000049896 -758.697972203731 -0.000000158234 -758.697972313500 -0.000000109769 -758.697972314927 -0.000000001427 -758.697972314980 -0.000000000053 -758.697972314978 0.000000000002 -758.697972315008 -0.000000000030 -758.697972315 18 7.558615718611e+02 -3.559284404940e+03 1.154744883685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.38712982e-01 -9.22499022e-01 6.04372119e-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 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.012781428 0.007805780 -0.063344696 -0.000858983 -0.027350556 -0.015723347 -0.020407912 -0.016238486 -0.016504754 0.040782055 0.050715942 0.027002732 0.027736228 0.004053742 0.064730782 0.003352492 0.004687404 -0.010081068 0.006310491 -0.005635025 -0.007795814 -0.002912246 0.004031360 0.002427669 0.002061074 0.014293775 0.001862617 -0.012853732 0.001855346 -0.003623000 0.004211910 0.005641747 -0.017909192 -0.016639010 -0.002908691 0.067342916 -0.027381948 -0.037159517 -0.019467704 -0.019682615 -0.003376196 -0.046099555 -0.003789530 -0.005722735 0.007841647 -0.003923426 -0.002750449 -0.004091670 0.003375524 -0.002875708 -0.002662830 -0.000602319 -0.006691330 0.009111090 0.005469370 0.002631622 0.005201147 0.003511321 0.003650032 0.000267635 -0.002610604 0.002821263 0.005902945 0.001728974 -0.002127602 0.006671066 -0.004704326 0.001305310 0.005704098 0.002114543 0.002825001 -0.000508014 -0.000572342 0.003575468 0.002529459 0.003503580 0.002942503 0.001215838 0.067342916 0.018826818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -758.714818870523 -758.714872961667 -0.000054091145 -758.714873125647 -0.000000163980 -758.714873277946 -0.000000152298 -758.714873380910 -0.000000102964 -758.714873401025 -0.000000020115 -758.714873401463 -0.000000000438 -758.714873401506 -0.000000000044 -758.714873401510 -0.000000000003 -758.714873402 9 7.553615648498e+02 -3.520660318853e+03 1.135759070029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.828367 -18.808728 -18.786826 -18.767143 -18.719409 -14.020664 -14.015666 -10.057649 -10.038264 -10.018648 -9.942080 -9.938004 -9.930938 -9.912855 -1.035589 -1.015107 -0.954772 -0.948543 -0.935132 -0.846589 -0.830945 -0.728939 -0.709586 -0.640232 -0.606475 -0.559512 -0.542842 -0.527939 -0.518662 -0.466586 -0.461691 -0.448552 -0.430526 -0.428215 -0.417102 -0.410113 -0.398995 -0.383831 -0.373280 -0.365664 -0.362122 -0.349220 -0.340261 -0.334457 -0.331545 -0.328817 -0.310333 -0.294617 -0.275200 -0.253772 -0.234185 -0.212007 -0.207722 -0.204134 -0.070178 -0.050064 0.012117 0.024409 0.039489 0.044205 0.083763 0.095332 0.104666 0.108537 0.111297 0.123803 0.139480 0.146367 0.154193 0.161563 0.166565 0.173316 0.179820 0.183785 0.188575 0.204623 0.207857 0.215619 0.235617 0.242962 0.265872 0.270376 0.274665 0.277066 0.297344 0.320332 0.324008 0.339482 0.349093 0.359022 0.370011 0.374349 0.379281 0.382801 0.402823 0.407418 0.421169 0.429495 0.459780 0.476054 0.489425 0.495597 0.501034 0.541675 0.556327 0.565670 0.597651 0.614144 0.620456 0.630272 0.647321 0.677008 0.683377 0.706759 0.717386 0.756441 0.764354 0.778148 0.784673 0.800214 0.820240 0.827166 0.842177 0.853334 0.869061 0.881760 0.899800 0.909803 0.927045 0.965457 0.991073 0.999862 1.034429 1.055422 1.067189 1.073972 1.086447 1.125156 1.130055 1.188611 1.226054 1.309877 1.348325 1.438222 1.468087 1.545798 1.566242 1.661262 1.674798 1.698726 22.338345 22.357459 22.407910 22.537401 22.546216 22.624871 22.644123 31.470780 31.511684 41.432428 41.451512 41.507523 41.522892 41.564120 29.116001 29.116204 29.117293 29.117289 29.118259 22.046494 22.046010 15.958473 15.958223 15.960539 15.958984 15.959413 15.955596 15.955281 2.510362 2.509718 2.826093 2.335792 2.855273 2.237455 1.882374 1.541773 1.595917 1.672924 1.755167 1.859639 1.717350 1.688789 1.392321 1.311177 1.665198 1.352694 2.154039 1.171199 1.995925 1.932213 1.470566 1.658496 1.591715 1.564708 1.690457 1.956633 1.828778 1.916565 1.744849 1.731613 1.254448 2.405306 2.407730 2.413768 2.413966 2.076778 2.268088 1.938865 2.264448 2.273215 2.197725 1.614335 1.551313 1.368472 1.436266 1.457758 1.337691 1.619834 1.231487 1.596000 2.044786 2.305238 1.403529 1.574829 1.440170 1.430098 1.493278 1.677047 1.384025 1.493196 1.754488 1.554843 1.620437 1.895976 1.281188 1.444213 1.586227 1.325420 1.631915 1.353276 1.515027 1.879585 1.640999 2.084999 2.239969 2.171309 2.277249 1.826589 2.085062 2.565177 2.182209 2.058484 2.960010 2.180767 3.082181 2.298149 3.102698 2.476567 2.546481 2.497530 2.599167 2.450411 2.465766 2.469710 2.436290 2.402776 2.263995 2.556410 2.443227 2.529388 2.905304 2.721360 2.695250 2.733180 2.633455 2.810546 2.908009 2.838011 2.845475 2.992814 2.914600 2.927973 2.972181 2.864033 2.737934 2.745630 2.797490 2.626485 2.808618 2.642377 2.629689 2.735398 2.702493 2.756907 2.747259 3.033558 3.084118 3.474498 3.670581 4.814725 4.749292 5.168422 5.183490 5.150426 57.403796 57.402651 57.397997 57.404095 57.404400 57.379439 57.380549 80.072633 80.075089 105.855042 105.854870 105.843160 105.843132 105.846195 7.553615648498D+02 PT2253S Fri Feb 9 04:47:46 2018 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 O O O N N C C C C C C C H H H H H H H H H H H H -0.270582 -0.416557 -0.409337 -0.213066 -0.238454 -0.411289 -0.385224 -0.386377 -0.422545 -0.466196 -0.482399 0.283590 0.180535 0.212180 0.261501 0.241603 0.229960 0.262364 0.285376 0.251162 0.283371 0.252686 0.295690 0.312145 0.374213 0.375652 0.00000 -14.02066 -14.01567 -10.05765 -10.03826 -10.01865 -9.94208 -9.93800 -9.93094 -9.91285 -1.03559 -1.01511 -0.95477 -0.94854 -0.93513 -0.84659 -0.83095 -0.72894 -0.70959 -0.64023 -0.60647 -0.55951 -0.54284 -0.52794 -0.51866 -0.46659 -0.46169 -0.44855 -0.43053 -0.42821 -0.41710 -0.41011 -0.39899 -0.38383 -0.37328 -0.36566 -0.36212 -0.34922 -0.34026 -0.33446 -0.33155 -0.32882 -0.31033 -0.29462 -0.27520 -0.25377 -0.23418 -0.21201 -0.20772 -0.20413 -0.07018 -0.05006 0.01212 0.02441 0.03949 0.04421 0.08376 0.09533 0.10467 0.10854 0.11130 0.12380 0.13948 0.14637 0.15419 0.16156 0.16656 0.17332 0.17982 0.18379 0.18858 0.20462 0.20786 0.21562 0.23562 0.24296 0.26587 0.27038 0.27467 0.27707 0.29734 0.32033 0.32401 0.33948 0.34909 0.35902 0.37001 0.37435 0.37928 0.38280 0.40282 0.40742 0.42117 0.42949 0.45978 0.47605 0.48942 0.49560 0.50103 0.54168 0.55633 0.56567 0.59765 0.61414 0.62046 0.63027 0.64732 0.67701 0.68338 0.70676 0.71739 0.75644 0.76435 0.77815 0.78467 0.80021 0.82024 0.82717 0.84218 0.85333 0.86906 0.88176 0.89980 0.90980 0.92704 0.96546 0.99107 0.99986 1.03443 1.05542 1.06719 1.07397 1.08645 1.12516 1.13005 1.18861 1.22605 1.30988 1.34833 1.43822 1.46809 1.54580 1.56624 1.66126 1.67480 1.69873 22.33835 22.35746 22.40791 22.53740 22.54622 22.62487 22.64412 31.47078 31.51168 41.43243 41.45151 41.50752 41.52289 41.56412 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 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61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13250 0.85925 0.96832 0.85704 1.26199 1.08623 1.03971 0.43737 0.41310 0.26611 1.13238 0.85936 0.95551 0.88979 1.05820 1.17113 1.21179 0.26796 0.41222 0.45559 1.13238 0.85936 0.95603 0.88796 1.13489 1.13478 1.17361 0.36764 0.36877 0.38998 1.13255 0.85916 0.97746 0.85470 1.21441 1.09419 1.06528 0.34894 0.32643 0.36942 1.13253 0.85919 0.97424 0.85670 1.15672 1.15032 1.07209 0.42384 0.41455 0.22476 1.15910 0.83128 0.81674 0.69785 0.94495 1.20451 0.97541 0.13350 0.49178 0.15108 1.15909 0.83127 0.81574 0.70656 0.94012 1.19868 0.99094 0.10164 0.48456 0.18972 1.17431 0.81432 0.73253 0.62764 0.76165 0.92619 0.94557 0.03904 0.14963 0.19709 1.17428 0.81432 0.72899 0.63741 0.86248 0.89078 0.88997 0.10273 0.11716 0.15942 1.17423 0.81420 0.72982 0.62347 0.84570 0.90804 0.94238 0.08421 0.13801 0.20083 1.17424 0.81420 0.72976 0.63016 0.91763 0.89601 0.87752 0.16235 0.12732 0.13665 1.17450 0.81449 0.79291 0.11614 0.85688 0.77978 0.85567 0.08075 0.15879 0.06595 1.17473 0.81397 0.81299 0.24053 0.92169 0.76160 0.72656 0.12133 0.09488 0.14160 1.17474 0.81399 0.81557 0.23410 0.75376 0.75223 0.90004 0.12714 0.11578 0.09765 0.50945 0.22836 0.51352 0.25665 0.51331 0.25899 0.50527 0.22514 0.50038 0.19556 0.50524 0.25000 0.50269 0.22561 0.50464 0.24204 0.49778 0.20925 0.48753 0.18715 0.47345 0.15131 0.47188 0.14892 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 O O O N N C C C C C C C H H H H H H H H H H H H -0.321621 -0.413924 -0.405403 -0.242532 -0.264929 -0.406202 -0.418318 -0.367952 -0.377541 -0.460881 -0.465828 0.304150 0.190113 0.214994 0.262189 0.229833 0.227697 0.269590 0.304057 0.244756 0.271699 0.253314 0.292969 0.325323 0.375249 0.379199 0.00000 -1.21980131e+00 -1.02933478e+00 7.11923518e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1004 -2.6163 1.8095 4.4421 -73.4323 -83.4825 -82.0601 -4.9894 -1.0792 -0.9237 6.2260 -3.8242 -2.4018 -4.9894 -1.0792 -0.9237 -50.2402 -16.2809 -4.6132 -23.5107 -73.1277 -35.4964 7.1358 -3.3145 7.6867 13.9004 -4891.3816 -527.6375 -381.6321 -287.9573 -355.5099 -54.5156 -35.0936 43.0154 -1.9871 -913.2933 -996.7814 -161.8806 -106.3716 -36.2019 -40.7159 0 -758.7148734 7.132E-9 1.717E-5 4.6288549,-2.8432019,-1.7856529,-3.7095235,-0.8023391,-0.6867806 C01 [X(C7H12N2O5)] -1.2198013 -1.0293348 0.7119235 @ -0.000016650 -0.000005312 0.000039311 0.000000572 -0.000002740 -0.000004317 -0.000030926 -0.000039886 -0.000018976 -0.000010375 -0.000001130 -0.000010632 -0.000008266 -0.000015259 -0.000024841 0.000009908 -0.000022889 0.000012008 -0.000011384 -0.000027256 0.000003970 -0.000007047 0.000001637 -0.000003708 0.000013304 0.000018874 -0.000000508 0.000003428 0.000010295 0.000014631 -0.000011065 -0.000026751 0.000017821 0.000018475 0.000022801 -0.000063747 0.000004232 0.000006793 0.000020071 0.000046425 0.000064002 0.000030648 0.000003376 0.000002214 -0.000004411 -0.000001322 0.000003491 -0.000002093 -0.000002674 0.000003383 -0.000002320 -0.000000625 -0.000005806 0.000000147 0.000000598 -0.000000509 -0.000006198 -0.000001072 -0.000000473 -0.000004027 0.000003292 0.000001243 -0.000002110 0.000001138 -0.000003123 0.000001420 -0.000004724 0.000020420 0.000003603 0.000000241 -0.000005742 -0.000002237 -0.000000986 0.000003415 0.000000392 0.000002128 -0.000001691 0.000006098 192.0852999999999 AuxInfo=1/0/N:10,11,8,9,13,14,12,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(8,9)(10,12)(11,13)/CRV:5.3,6.3,7.3,11.1,13.1,14.1/rA:26O1OOO1O1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s9;s1s6s7;s2s4s10;s3s5s11;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000251520 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H12N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.0852999999999 0 1 AuxInfo=1/0/N:10,11,8,9,13,14,12,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(8,9)(10,12)(11,13)/CRV:5.3,6.3,7.3,11.1,13.1,14.1/rA:26O1OOO1O1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s9;s1s6s7;s2s4s10;s3s5s11;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6537.inp" -scrdir="/scratch/" chk=000251520-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251520 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 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000039 0.053251 0.022938 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.634943e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.8248275073 164 384 164 54 54 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 0 192.0852999999999 AuxInfo=1/0/N:10,11,8,9,13,14,12,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(8,9)(10,12)(11,13)/CRV:5.3,6.3,7.3,11.1,13.1,14.1/rA:26O1OOO1O1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s9;s1s6s7;s2s4s10;s3s5s11;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.216562 0.000000 6.111220 9.751325 0.000000 5.068333 2.321312 10.266610 0.000000 5.129096 8.907423 2.316642 8.956321 0.000000 2.334442 4.905896 6.327132 4.334077 4.723496 0.000000 2.346611 6.749833 4.374510 6.530439 2.894414 2.354174 0.000000 2.817923 3.778573 7.668169 2.879430 6.173240 1.469419 3.721877 0.000000 2.854283 7.708198 3.770211 7.663375 2.903144 3.723157 1.463542 4.973275 0.000000 3.202237 2.407222 7.846148 2.476323 6.716367 2.500363 4.439322 1.545242 5.538508 0.000000 3.877192 8.178566 2.411171 8.510940 2.479790 4.649573 2.508601 5.911215 1.545465 6.179362 0.000000 1.274806 5.497390 5.530390 5.203777 4.188481 1.395174 1.394365 2.485834 2.490778 3.189565 3.534852 0.000000 4.427558 1.404176 9.339199 1.251993 8.217003 3.836900 5.894001 2.535651 6.971790 1.511685 7.652901 4.587982 0.000000 4.940959 8.863980 1.396662 9.150175 1.255851 5.063310 3.023817 6.450542 2.545779 6.796694 1.515817 4.257520 8.306562 0.000000 2.652030 4.086166 8.179036 2.885894 6.709877 2.110298 4.005619 1.103785 5.087915 2.170224 6.203513 2.693884 2.805114 6.918903 0.000000 3.869327 4.068004 8.327828 2.753153 6.654956 2.100060 4.438271 1.103537 5.792619 2.188805 6.735587 3.367267 2.749763 7.099402 1.780300 0.000000 3.660265 8.650167 4.019895 8.402164 2.981875 4.365939 2.113637 5.649831 1.106803 6.409719 2.181655 3.242016 7.817224 2.821735 5.682284 6.374922 0.000000 2.345728 7.401608 4.571968 7.394931 3.983810 3.895132 2.070682 4.910876 1.103126 5.374914 2.176396 2.513253 6.712401 3.488165 4.834882 5.846916 1.790606 0.000000 2.610911 2.651378 7.459390 3.181241 6.584193 2.783476 4.216930 2.175828 5.079093 1.105456 5.652272 2.959654 2.145692 6.466797 2.477114 3.093297 6.024302 4.754454 0.000000 3.779819 2.640895 7.477477 3.170159 6.412663 2.734581 4.543232 2.201747 5.688778 1.106623 6.103352 3.513520 2.137818 6.528172 3.098546 2.597414 6.600947 5.692751 1.773139 0.000000 3.663958 7.442185 2.751220 8.035859 3.094272 4.512935 2.784353 5.631927 2.187692 5.629736 1.107253 3.460015 7.072044 2.135425 5.996330 6.510047 3.099016 2.502400 5.023280 5.480662 0.000000 4.570432 9.006547 2.549136 9.395401 3.243272 5.645529 3.460011 6.857600 2.198667 7.094529 1.105541 4.435227 8.532603 2.142822 7.049027 7.727380 2.527057 2.527036 6.468698 7.075583 1.772533 0.000000 3.245471 5.525590 6.185525 4.891764 4.355746 1.019626 2.534201 2.156890 3.996780 3.183867 4.821797 2.105042 4.460256 4.926060 2.917885 2.331647 4.513371 4.415139 3.636107 3.145081 4.786626 5.874663 0.000000 3.267769 7.177890 4.182448 6.889979 2.284082 2.563770 1.022465 4.031028 2.125685 4.830526 2.847473 2.123980 6.289244 2.817364 4.482809 4.538478 2.484173 2.980012 4.799144 4.765631 3.217806 3.856288 2.317735 0.000000 6.058570 0.996090 10.746822 2.390634 9.872560 5.739711 7.666174 4.498610 8.634469 3.272341 9.151042 6.379697 1.968739 9.849709 4.693470 4.651172 9.553806 8.292495 3.563639 3.554933 8.423076 9.967950 6.343429 8.093313 0.000000 6.831700 10.276232 0.996284 10.750078 2.392919 6.760468 4.923091 8.130997 4.500200 8.352399 3.279857 6.117755 9.844038 1.968989 8.717578 8.689648 4.651966 5.397572 8.071183 7.898404 3.628906 3.497960 6.476511 4.537847 11.268652 0.000000 C7H12N2O5 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 0 192.0852999999999 AuxInfo=1/0/N:10,11,8,9,13,14,12,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(8,9)(10,12)(11,13)/CRV:5.3,6.3,7.3,11.1,13.1,14.1/rA:26O1OOO1O1NNCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s9;s1s6s7;s2s4s10;s3s5s11;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5830908 0.2046877 0.1997414 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5042 LenP2D= 16800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.09D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -758.312752962280 -758.414057409772 -0.101304447492 -758.517691962776 -0.103634553005 -757.796697345011 0.720994617765 -758.659587283255 -0.862889938244 -758.700151048968 -0.040563765713 -758.714373180818 -0.014222131850 -758.714739776453 -0.000366595635 -758.714814288665 -0.000074512213 -758.714822733966 -0.000008445301 -758.714892370833 -0.000069636867 -758.714892032141 0.000000338692 -758.714892563514 -0.000000531373 -758.714892595606 -0.000000032093 -758.714892606348 -0.000000010741 -758.714892607658 -0.000000001310 -758.714892607706 -0.000000000048 -758.714892607703 0.000000000003 -758.714892608 18 7.553615633796e+02 -3.520660397048e+03 1.135759113553e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790986. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.33D-15 1.23D-09 XBig12= 1.36D+02 5.54D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.33D-15 1.23D-09 XBig12= 5.53D+01 1.85D+00. 78 vectors produced by pass 2 Test12= 7.33D-15 1.23D-09 XBig12= 1.06D-01 4.73D-02. 78 vectors produced by pass 3 Test12= 7.33D-15 1.23D-09 XBig12= 9.75D-05 1.04D-03. 51 vectors produced by pass 4 Test12= 7.33D-15 1.23D-09 XBig12= 1.07D-08 7.28D-06. 5 vectors produced by pass 5 Test12= 7.33D-15 1.23D-09 XBig12= 5.46D-13 8.46D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 368 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.856 -5.434 85.838 -1.211 4.925 92.643 191.018 -20.892 150.578 -3.133 23.036 184.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT942.500S Fri Feb 9 04:51:50 2018 -18.82836 -18.80873 -18.78682 -18.76714 -18.71941 -14.02067 -14.01565 -10.05765 -10.03827 -10.01864 -9.94208 -9.93801 -9.93094 -9.91286 -1.03559 -1.01511 -0.95477 -0.94854 -0.93513 -0.84659 -0.83094 -0.72894 -0.70959 -0.64023 -0.60648 -0.55951 -0.54284 -0.52794 -0.51866 -0.46659 -0.46169 -0.44855 -0.43052 -0.42822 -0.41710 -0.41011 -0.39899 -0.38383 -0.37328 -0.36566 -0.36212 -0.34922 -0.34026 -0.33446 -0.33155 -0.32882 -0.31033 -0.29461 -0.27520 -0.25377 -0.23419 -0.21201 -0.20772 -0.20414 -0.07018 -0.05006 0.01212 0.02441 0.03949 0.04420 0.08376 0.09533 0.10466 0.10854 0.11129 0.12381 0.13948 0.14637 0.15419 0.16156 0.16659 0.17332 0.17981 0.18379 0.18857 0.20463 0.20786 0.21562 0.23562 0.24296 0.26586 0.27037 0.27467 0.27705 0.29734 0.32035 0.32400 0.33950 0.34911 0.35903 0.37001 0.37436 0.37928 0.38278 0.40283 0.40743 0.42118 0.42949 0.45979 0.47610 0.48943 0.49559 0.50102 0.54168 0.55632 0.56567 0.59765 0.61415 0.62045 0.63027 0.64732 0.67701 0.68338 0.70676 0.71740 0.75646 0.76436 0.77814 0.78468 0.80022 0.82025 0.82717 0.84218 0.85332 0.86905 0.88176 0.89979 0.90981 0.92703 0.96547 0.99108 0.99986 1.03443 1.05543 1.06718 1.07396 1.08644 1.12516 1.13005 1.18861 1.22606 1.30987 1.34833 1.43821 1.46811 1.54581 1.56625 1.66126 1.67478 1.69871 22.33835 22.35746 22.40791 22.53740 22.54621 22.62487 22.64411 31.47078 31.51169 41.43243 41.45151 41.50753 41.52289 41.56412 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 O O O N N C C C C C C C H H H H H H H H H H H H -0.321606 -0.413923 -0.405389 -0.242526 -0.264946 -0.406269 -0.418247 -0.368039 -0.377747 -0.460867 -0.465831 0.304237 0.190112 0.214998 0.262218 0.229851 0.227730 0.269648 0.304072 0.244763 0.271717 0.253335 0.292974 0.325303 0.375247 0.379185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O N N C C C C C C C -0.321606 -0.038676 -0.026204 -0.242526 -0.264946 -0.113295 -0.092944 0.124029 0.119630 0.087969 0.059221 0.304237 0.190112 0.214998 0.00000 -1.27242491e+00 8.19429908e-01 -8.73894367e-01 1.40855958e+02 -5.43352636e+00 8.58375737e+01 -1.21104572e+00 4.92507947e+00 9.26427389e+01 -0.0007 -0.0005 -0.0003 1.6699 6.6077 11.4552 17.2099 23.8537 39.7103 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 16.7118 23.8164 39.6790 50.3932 66.8297 70.7733 82.4390 105.2852 180.0915 190.6581 243.7934 264.6626 307.9036 337.3806 373.7152 442.5730 468.6603 504.3869 504.9425 513.5553 596.7030 604.4283 614.2890 637.5386 654.0281 665.4903 716.8369 771.9257 800.1002 854.2527 881.9785 926.3710 1001.4806 1013.0533 1049.3161 1055.0157 1072.7239 1088.2153 1093.6826 1174.1898 1192.1193 1200.3994 1233.3629 1245.8016 1256.1177 1281.9667 1304.8536 1332.2669 1354.2226 1372.4534 1387.3185 1426.6274 1439.6221 1448.9855 1460.1923 1468.2436 1512.5861 1622.6709 1648.7876 1661.9393 2997.1425 3005.7710 3006.2748 3026.3137 3060.0260 3065.5455 3082.9944 3093.8492 3507.0328 3509.1933 3534.7374 3566.0796 6.7335 11.7475 7.7183 5.1883 4.2168 6.9015 2.5487 3.3599 6.2074 4.8945 2.5292 4.6989 4.5065 1.2513 3.7450 4.5485 2.1304 2.8042 1.7617 4.0454 2.9939 1.7818 1.6763 1.3383 2.0965 2.2654 8.0757 1.6712 2.6781 2.7851 3.9450 3.1774 2.1817 3.6188 2.3234 2.6454 2.1982 2.4467 2.9941 1.7052 1.2715 1.5541 1.4687 1.5298 1.7287 1.3575 1.1969 1.6890 1.5876 1.5183 1.4653 1.0958 1.1080 1.2722 1.1639 1.2031 2.4687 5.1614 7.3787 8.0635 1.0669 1.0610 1.0615 1.0600 1.0990 1.0975 1.0986 1.1049 1.0639 1.0639 1.0777 1.0781 0.0011 0.0039 0.0072 0.0078 0.0111 0.0204 0.0102 0.0219 0.1186 0.1048 0.0886 0.1939 0.2517 0.0839 0.3082 0.5249 0.2757 0.4203 0.2647 0.6286 0.6281 0.3835 0.3727 0.3205 0.5284 0.5911 2.4450 0.5867 1.0101 1.1975 1.8081 1.6065 1.2892 2.1882 1.5073 1.7348 1.4904 1.7071 2.1101 1.3851 1.0646 1.3194 1.3163 1.3989 1.6070 1.3145 1.2007 1.7663 1.7154 1.6850 1.6616 1.3140 1.3529 1.5737 1.4621 1.5281 3.3279 8.0071 11.8184 13.1221 5.6466 5.6477 5.6524 5.7200 6.0632 6.0765 6.1520 6.2314 7.7099 7.7189 7.9337 8.0777 0.2469 0.8990 0.5377 1.8348 15.0050 2.5145 4.9911 6.6448 2.8008 1.0124 3.6613 0.9407 11.6609 29.5393 25.1581 29.3984 31.2299 36.7240 29.9819 15.9545 37.5413 102.6696 177.5541 126.9419 60.9880 62.0344 4.0049 15.8107 10.0526 13.6760 11.2854 8.1955 6.2610 153.9409 26.8521 229.6158 18.1049 127.5072 89.6977 4.9721 34.0900 6.1484 2.6880 2.2484 164.6675 52.2589 12.0190 88.8312 66.0545 47.5099 70.8441 39.6080 25.3664 53.1869 21.2590 11.4513 615.2876 176.4791 177.9926 225.8549 50.2783 10.6103 12.5630 24.8700 3.3121 15.7249 2.4008 13.6877 27.9308 16.5897 56.0034 15.9705 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.07 0.00 -0.19 0.16 -0.09 0.28 0.22 0.04 -0.05 0.11 0.09 0.07 0.07 0.01 -0.01 -0.16 0.00 -0.02 -0.20 -0.03 -0.01 -0.07 0.03 -0.03 -0.13 -0.04 -0.10 -0.01 -0.04 0.10 -0.04 0.01 -0.03 -0.14 -0.01 -0.11 0.09 0.00 0.14 0.08 0.02 0.02 -0.01 0.09 0.02 -0.10 0.06 -0.12 -0.05 -0.08 -0.06 -0.21 -0.04 -0.13 0.03 -0.06 -0.14 -0.06 -0.10 0.18 -0.12 0.05 0.08 0.00 0.00 0.01 -0.25 -0.01 -0.01 -0.17 -0.03 -0.19 0.22 -0.07 0.31 0.30 0.04 0.04 -0.03 -0.10 0.05 0.15 -0.36 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