Gaussian 09 GINC-KIMIK2034 CBGUSER 000236629 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:16,13,12,11,10,7,9,15,8,6,14,5,4,2,3,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:29OOO1O1NC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s1;s5;s6s8;s7;s6;s8;s11s12;s2s3s10;s4s5;s15;s7;s7;s9;s10;s10;s11;s12;s13;s5;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18850.inp" -scrdir="/scratch/" chk=000236629.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 000236629 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 15 16 16 16 6 7 14 29 14 15 8 15 25 9 11 10 17 18 9 12 19 14 20 21 13 22 13 23 24 16 26 27 28 1.3789 1.4589 1.3766 0.9958 1.2075 1.2119 1.4279 1.4187 1.0231 1.4042 1.4001 1.5272 1.1059 1.1036 1.4065 1.4087 1.0848 1.4943 1.1147 1.119 1.3999 1.0826 1.3928 1.0943 1.0921 1.5036 1.0981 1.1041 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 14 8 8 15 1 1 9 1 1 1 10 10 17 5 5 9 6 6 8 7 7 7 14 14 20 6 6 13 8 8 13 11 11 12 2 2 3 4 4 5 15 15 15 26 26 27 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 29 15 25 25 9 11 11 10 17 18 17 18 18 9 12 12 8 19 19 14 20 21 20 21 21 13 22 22 13 23 23 12 24 24 3 10 10 5 16 16 26 27 28 27 28 28 117.9838 112.6768 126.3725 115.4553 118.1722 112.2894 125.1618 122.5488 102.0864 109.1403 109.128 112.5588 112.7996 110.7075 116.8831 122.5382 120.5787 118.0302 119.2155 122.7543 111.5743 110.9711 109.678 110.7016 110.2054 103.4142 117.7933 122.2489 119.9576 119.4407 120.3128 120.2465 121.6082 119.1351 119.2568 120.0209 109.5194 130.4596 122.6797 123.9276 113.3927 112.6264 109.6464 112.6552 106.7177 108.1347 106.7249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 7 7 6 6 6 29 29 15 15 25 25 8 8 25 25 1 1 11 11 1 1 9 9 1 1 1 17 17 17 18 18 18 5 5 12 12 5 5 9 9 7 7 20 20 21 21 6 6 22 22 8 8 23 23 4 4 4 5 5 5 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 6 6 7 7 7 14 14 8 8 8 8 15 15 15 15 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 16 16 9 11 10 17 18 3 10 9 12 9 12 4 16 4 16 8 19 8 19 13 22 13 22 14 20 21 14 20 21 14 20 21 6 19 6 19 13 23 13 23 2 3 2 3 2 3 12 24 12 24 11 24 11 24 26 27 28 26 27 28 -179.3382 0.7056 179.5465 -61.1388 59.9612 -0.2931 179.6564 179.8531 -0.1437 -0.1813 179.8219 -0.0705 179.9369 179.9647 -0.0278 -179.9517 0.0334 0.0058 179.9909 179.9609 0.135 0.009 -179.8169 164.8118 -71.2255 42.4105 47.9365 171.8991 -74.4649 -78.2183 45.7443 159.3803 179.9642 -0.0203 -0.039 179.9765 -179.9462 0.026 0.0571 -179.9707 175.4353 -4.6221 51.3209 -128.7366 -62.4666 117.476 0.0095 -179.9747 179.8395 -0.1447 -0.0422 179.942 179.9856 -0.0302 118.5566 -0.1094 -118.8027 -61.451 179.883 61.1897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 146 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6301 LenP2D= 20706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.77D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00179 0.00719 0.00912 0.01322 0.01379 0.01442 0.01789 0.01926 0.01992 0.01999 0.02017 0.02050 0.02058 0.02077 0.02089 0.02118 0.02143 0.03616 0.03772 0.04569 0.05320 0.05562 0.05819 0.07215 0.07507 0.09439 0.10891 0.12435 0.13323 0.15037 0.16000 0.16001 0.16011 0.16014 0.16021 0.16086 0.16278 0.16582 0.21631 0.22022 0.22593 0.22772 0.23276 0.23644 0.23910 0.24975 0.25044 0.25329 0.26526 0.28825 0.29933 0.31716 0.31955 0.32114 0.33003 0.33090 0.33227 0.33290 0.33910 0.33925 0.34036 0.34584 0.35468 0.35796 0.36991 0.37418 0.40472 0.41304 0.41878 0.43837 0.44400 0.45449 0.46427 0.47088 0.48453 0.49797 0.50526 0.56620 0.84091 1.01039 RFO step: Lambda=-1.09722130D-07. 1 2 3 0.00105248 0.00000142 0.00000000 0.00000097 0.00000009 0.00000009 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 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.66066 2.77802 2.64698 1.88193 2.36459 2.38977 2.69316 2.64399 1.93323 2.66742 2.67665 2.89104 2.09262 2.09276 2.67646 2.68913 2.07192 2.85988 2.08886 2.08912 2.67145 2.06578 2.66189 2.06015 2.07052 2.89245 2.08996 2.07723 2.08995 2.04885 1.90778 2.25083 2.01039 2.02196 2.00511 2.17256 2.10551 1.83761 1.92873 1.92823 1.93867 1.93861 1.89219 2.04208 2.14633 2.09477 2.09724 2.06478 2.12117 1.95003 1.92818 1.92712 1.90303 1.90177 1.85082 2.06497 2.12345 2.09477 2.07032 2.08812 2.12475 2.13357 2.07557 2.07404 2.13322 1.93720 2.21276 2.16219 2.14120 1.97980 1.94303 1.89410 1.94324 1.89734 1.88753 1.89765 3.13973 -0.00276 -3.13663 -1.04189 1.05217 -0.00139 3.13915 -3.14134 0.00074 0.00043 -3.14068 0.00039 -3.14145 -3.14138 -0.00004 3.14028 -0.00062 -0.00045 -3.14135 -3.14053 0.00072 0.00011 3.14137 3.13850 -1.02282 1.01898 1.05036 -3.11097 -1.06917 -1.05717 1.06469 3.10650 -3.14066 0.00022 0.00047 3.14134 3.14094 -0.00018 -0.00015 -3.14127 3.13421 -0.00850 0.99789 -2.14482 -1.01485 2.12562 0.00021 -3.14155 -3.14105 0.00037 -0.00019 3.14157 3.14092 -0.00050 2.08263 -0.00485 -2.09282 -1.05872 3.13699 1.04902 0.00004 -0.00003 -0.00005 0.00000 -0.00006 0.00013 0.00003 -0.00010 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00006 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00007 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 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 0.00001 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 0.00001 -0.00001 -0.00001 0.00000 0.00009 -0.00005 -0.00005 0.00006 0.00005 0.00024 -0.00003 -0.00029 0.00002 -0.00008 -0.00004 -0.00005 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00007 -0.00004 -0.00004 0.00002 -0.00001 0.00004 -0.00003 -0.00005 -0.00003 -0.00004 -0.00022 -0.00002 0.00000 0.00002 -0.00005 0.00002 0.00003 0.00007 0.00008 -0.00005 -0.00017 0.00016 -0.00008 0.00005 -0.00005 0.00000 -0.00001 0.00009 -0.00008 -0.00013 0.00022 -0.00009 -0.00026 0.00008 0.00020 -0.00003 0.00004 -0.00001 -0.00003 -0.00011 0.00014 0.00004 -0.00002 -0.00001 -0.00024 0.00013 0.00011 0.00000 -0.00031 0.00031 -0.00004 -0.00023 -0.00001 0.00013 0.00004 0.00013 0.00041 0.00045 -0.00019 -0.00032 -0.00040 0.00012 0.00043 -0.00006 -0.00008 -0.00005 -0.00007 -0.00018 0.00014 -0.00019 0.00013 0.00007 0.00006 0.00003 0.00002 -0.00004 0.00001 0.00000 0.00006 -0.00118 -0.00146 -0.00113 -0.00123 -0.00150 -0.00117 -0.00111 -0.00139 -0.00106 -0.00005 -0.00005 -0.00004 -0.00003 0.00004 0.00005 0.00002 0.00004 0.00182 0.00215 0.00181 0.00214 0.00167 0.00200 -0.00002 -0.00001 -0.00007 -0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00030 -0.00029 -0.00029 0.00002 -0.00005 -0.00005 -0.00003 -0.00007 0.00001 0.00009 -0.00004 -0.00001 0.00004 -0.00001 0.00007 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00003 -0.00002 0.00006 -0.00001 -0.00002 0.00001 0.00000 -0.00007 0.00001 0.00003 0.00001 0.00021 0.00016 -0.00003 -0.00009 0.00011 -0.00005 0.00003 0.00002 0.00001 0.00001 0.00005 -0.00007 -0.00003 0.00002 -0.00006 -0.00001 0.00006 -0.00007 0.00000 0.00008 0.00005 -0.00015 0.00002 0.00005 0.00016 -0.00013 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00012 -0.00003 -0.00009 -0.00002 -0.00005 0.00007 0.00011 -0.00005 0.00014 -0.00007 -0.00008 -0.00005 0.00085 0.00105 -0.00082 -0.00088 -0.00081 0.00014 0.00016 -0.00011 -0.00006 -0.00013 -0.00007 0.00006 -0.00009 0.00007 -0.00008 0.00018 0.00019 0.00000 0.00001 -0.00016 -0.00014 0.00005 0.00007 -0.00007 -0.00007 -0.00032 -0.00005 -0.00006 -0.00030 -0.00002 -0.00002 -0.00027 0.00001 0.00000 -0.00004 -0.00005 -0.00002 -0.00003 0.00004 0.00003 0.00124 0.00126 0.00136 0.00138 0.00141 0.00143 -0.00005 -0.00001 -0.00007 -0.00003 0.00001 -0.00003 0.00002 -0.00002 -0.00039 -0.00033 -0.00032 -0.00024 -0.00019 -0.00017 0.00011 -0.00010 -0.00010 0.00003 -0.00002 0.00025 0.00007 -0.00032 0.00002 -0.00004 -0.00005 0.00002 0.00004 -0.00002 -0.00001 -0.00003 -0.00004 -0.00002 0.00003 -0.00003 -0.00001 -0.00005 -0.00006 0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00017 -0.00006 -0.00005 -0.00008 0.00013 -0.00011 0.00005 0.00005 0.00007 0.00009 0.00001 -0.00024 0.00013 -0.00005 -0.00001 -0.00006 0.00007 -0.00008 0.00009 0.00000 -0.00009 0.00007 -0.00007 -0.00021 0.00024 0.00007 -0.00001 0.00005 -0.00004 -0.00003 -0.00013 0.00015 0.00000 0.00000 0.00000 -0.00012 0.00010 0.00002 -0.00001 -0.00036 0.00037 0.00007 -0.00028 0.00013 0.00006 -0.00005 0.00008 0.00126 0.00150 -0.00101 -0.00120 -0.00121 0.00026 0.00060 -0.00018 -0.00014 -0.00018 -0.00014 -0.00012 0.00005 -0.00012 0.00006 0.00025 0.00026 0.00002 0.00003 -0.00020 -0.00013 0.00005 0.00012 -0.00125 -0.00153 -0.00145 -0.00128 -0.00156 -0.00147 -0.00113 -0.00141 -0.00133 -0.00004 -0.00005 -0.00008 -0.00008 0.00002 0.00002 0.00006 0.00006 0.00306 0.00341 0.00317 0.00352 0.00308 0.00343 -0.00007 -0.00002 -0.00014 -0.00010 0.00001 -0.00003 0.00001 -0.00003 -0.00037 -0.00030 -0.00029 -0.00054 -0.00047 -0.00047 2.66076 2.77792 2.64689 1.88196 2.36457 2.39003 2.69322 2.64367 1.93325 2.66739 2.67660 2.89106 2.09266 2.09275 2.67645 2.68910 2.07188 2.85986 2.08889 2.08909 2.67144 2.06573 2.66183 2.06017 2.07051 2.89242 2.08994 2.07721 2.08993 2.04901 1.90772 2.25078 2.01031 2.02209 2.00501 2.17262 2.10556 1.83769 1.92882 1.92824 1.93843 1.93873 1.89213 2.04207 2.14628 2.09484 2.09715 2.06486 2.12117 1.94994 1.92825 1.92705 1.90281 1.90201 1.85089 2.06495 2.12350 2.09473 2.07029 2.08799 2.12490 2.13357 2.07557 2.07405 2.13310 1.93730 2.21278 2.16218 2.14084 1.98017 1.94310 1.89382 1.94337 1.89740 1.88749 1.89773 3.14099 -0.00126 -3.13764 -1.04310 1.05096 -0.00112 3.13975 -3.14152 0.00060 0.00025 -3.14082 0.00027 -3.14140 -3.14150 0.00002 3.14053 -0.00036 -0.00043 -3.14132 -3.14073 0.00059 0.00016 3.14149 3.13725 -1.02436 1.01753 1.04908 -3.11253 -1.07064 -1.05830 1.06328 3.10517 -3.14070 0.00017 0.00039 3.14126 3.14096 -0.00015 -0.00009 -3.14121 3.13727 -0.00509 1.00106 -2.14129 -1.01178 2.12905 0.00014 -3.14158 -3.14119 0.00028 -0.00018 3.14154 3.14093 -0.00054 2.08226 -0.00515 -2.09311 -1.05926 3.13652 1.04856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000021 0.006013 0.001052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.014262e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 15 16 16 16 6 7 14 29 14 15 8 15 25 9 11 10 17 18 9 12 19 14 20 21 13 22 13 23 24 16 26 27 28 1.408 1.4701 1.4007 0.9959 1.2513 1.2646 1.4252 1.3991 1.023 1.4115 1.4164 1.5299 1.1074 1.1074 1.4163 1.423 1.0964 1.5134 1.1054 1.1055 1.4137 1.0932 1.4086 1.0902 1.0957 1.5306 1.106 1.0992 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 14 8 8 15 1 1 9 1 1 1 10 10 17 5 5 9 6 6 8 7 7 7 14 14 20 6 6 13 8 8 13 11 11 12 2 2 3 4 4 5 15 15 15 26 26 27 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 29 15 25 25 9 11 11 10 17 18 17 18 18 9 12 12 8 19 19 14 20 21 20 21 21 13 22 22 13 23 23 12 24 24 3 10 10 5 16 16 26 27 28 27 28 28 117.3902 109.3077 128.963 115.1871 115.8499 114.8845 124.4787 120.6368 105.2874 110.508 110.4794 111.0778 111.0739 108.4144 117.0025 122.9759 120.0216 120.1629 118.3031 121.534 111.7284 110.4764 110.4158 109.0353 108.9635 106.0444 118.3138 121.6644 120.0218 118.6205 119.6405 121.7391 122.2445 118.9216 118.834 122.2246 110.9935 126.7819 123.8843 122.6818 113.4339 111.3276 108.524 111.3394 108.7098 108.1476 108.7271 -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 = -0.0001|-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 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 7 7 6 6 6 29 29 15 15 25 25 8 8 25 25 1 1 11 11 1 1 9 9 1 1 1 17 17 17 18 18 18 5 5 12 12 5 5 9 9 7 7 20 20 21 21 6 6 22 22 8 8 23 23 4 4 4 5 5 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 6 6 7 7 7 14 14 8 8 8 8 15 15 15 15 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 16 9 11 10 17 18 3 10 9 12 9 12 4 16 4 16 8 19 8 19 13 22 13 22 14 20 21 14 20 21 14 20 21 6 19 6 19 13 23 13 23 2 3 2 3 2 3 12 24 12 24 11 24 11 24 26 27 28 26 27 179.8934 -0.1582 -179.7155 -59.6961 60.2848 -0.0794 179.8602 -179.9856 0.0421 0.0245 -179.9478 0.0223 -179.992 -179.9878 -0.0022 179.9248 -0.0353 -0.0258 -179.9859 -179.9391 0.0413 0.0066 179.987 179.823 -58.6035 58.3833 60.181 -178.2456 -61.2588 -60.5711 61.0023 177.9891 -179.9463 0.0125 0.0268 179.9856 179.9628 -0.0102 -0.0087 -179.9816 179.577 -0.4868 57.1749 -122.889 -58.1469 121.7893 0.0119 -179.9978 -179.9688 0.0214 -0.0108 179.9989 179.9615 -0.0288 119.3259 -0.2776 -119.9096 -60.6599 179.7365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 210.1219999999999 AuxInfo=1/0/N:16,13,12,11,10,7,9,15,8,6,14,5,4,2,3,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:29OOO1O1NC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s1;s5;s6s8;s7;s6;s8;s11s12;s2s3s10;s4s5;s15;s7;s7;s9;s10;s10;s11;s12;s13;s5;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.659446 0.000000 4.252047 2.239743 0.000000 6.525270 11.181901 10.454373 0.000000 4.724528 9.294853 8.895986 2.310488 0.000000 1.378900 5.970722 5.260357 5.260583 3.697456 0.000000 1.458916 3.701805 2.884854 7.685054 6.068727 2.432627 0.000000 3.610540 8.264787 7.656392 2.922813 1.427948 2.409643 4.838144 0.000000 2.311257 6.923928 6.499191 4.308427 2.415304 1.404195 3.665376 1.406530 0.000000 2.322447 2.345759 2.456202 8.847341 7.001004 3.637783 1.527183 5.932439 4.607384 0.000000 2.466801 6.570434 5.400399 5.231526 4.246225 1.400065 2.873373 2.819105 2.459146 4.347218 0.000000 4.156527 8.727033 7.770961 2.812128 2.487444 2.783182 5.085890 1.408707 2.445145 6.407277 2.437891 0.000000 3.701528 7.967877 6.756435 4.150416 3.745378 2.397425 4.270345 2.419315 2.808828 5.727636 1.399890 1.392790 0.000000 3.669744 1.376587 1.207531 10.130528 8.383981 4.876901 2.498706 7.245970 5.975216 1.494311 5.318144 7.567686 6.715216 0.000000 6.072488 10.681981 10.181816 1.211918 1.418749 4.944686 7.363275 2.540617 3.766403 8.373271 5.239743 3.027342 4.417861 9.731434 0.000000 7.121392 11.602539 11.315456 2.400765 2.442855 6.140056 8.496120 3.820184 4.831273 9.351982 6.615750 4.508469 5.890971 10.762421 1.503591 0.000000 2.099892 4.021572 2.712476 7.787183 6.336148 2.727608 1.105924 5.049607 4.017260 2.202549 2.834474 5.119532 4.177574 2.706857 7.563594 8.760148 0.000000 2.097959 4.136131 3.156256 7.769139 6.320378 2.717999 1.103567 5.034767 4.004201 2.203707 2.826729 5.105368 4.166708 2.942822 7.546367 8.743192 1.817700 0.000000 2.478624 6.752277 6.678826 4.861502 2.663750 2.153048 3.936968 2.192307 1.084816 4.538582 3.426913 3.443950 3.893058 5.983346 4.082092 4.855907 4.420320 4.408062 0.000000 2.672588 2.567918 3.204606 9.024550 7.107247 3.970953 2.189358 6.129228 4.788043 1.114674 4.785396 6.700729 6.119038 2.157103 8.488811 9.392980 3.123388 2.486085 4.600470 0.000000 2.409862 2.646818 3.152164 8.753826 6.776179 3.751339 2.176085 5.847355 4.475876 1.118999 4.681998 6.498317 5.996016 2.154109 8.173657 9.038827 2.645296 3.096476 4.214310 1.753108 0.000000 2.779900 6.160337 4.712585 6.224338 5.328814 2.179391 2.598930 3.901590 3.446340 4.124488 1.082595 3.412226 2.155289 4.833585 6.301138 7.692233 2.371022 2.372562 4.325425 4.654004 4.646781 0.000000 5.250392 9.814367 8.801453 2.097437 2.741331 3.877464 6.159644 2.176699 3.436651 7.498606 3.426246 1.094292 2.161666 8.640740 2.725330 4.217035 6.149382 6.134596 4.355213 7.784350 7.585880 4.309661 0.000000 4.607736 8.593566 7.161671 4.575170 4.631743 3.389099 4.938978 3.407230 3.900891 6.450300 2.154284 2.149233 1.092069 7.283959 5.081182 6.583321 4.717424 4.708558 4.985107 6.883803 6.814437 2.472241 2.477740 0.000000 4.702059 9.080074 8.925782 3.198133 1.023138 3.924047 6.129475 2.083682 2.525442 6.860611 4.753180 3.369075 4.502805 8.293250 2.104829 2.544090 6.489487 6.475011 2.329817 6.893359 6.518618 5.818922 3.746745 5.469819 0.000000 7.204141 11.547847 11.346493 3.128258 2.767358 6.327546 8.606595 4.140925 4.986347 9.366348 6.920109 4.967632 6.309352 10.762577 2.176490 1.098123 8.819779 8.985296 4.869869 9.465149 8.929836 7.994182 4.788748 7.059511 2.617263 0.000000 8.103893 12.638648 12.264482 2.551446 3.380650 7.048075 9.444071 4.664232 5.795913 10.366299 7.382529 5.116745 6.507996 11.759204 2.143825 1.104055 9.664749 9.646569 5.909240 10.423290 10.083070 8.440577 4.607918 7.069001 3.623274 1.767007 0.000000 7.201196 11.576067 11.448876 3.129763 2.765850 6.325787 8.601238 4.140320 4.983563 9.358722 6.920422 4.969590 6.311358 10.813395 2.176797 1.098064 8.996515 8.798876 4.864911 9.270263 9.062862 7.995362 4.792441 7.062891 2.614048 1.778268 1.767043 0.000000 5.545092 0.995831 2.368056 12.053373 10.216120 6.815897 4.471791 9.147963 7.830680 3.243898 7.303977 9.537318 8.700954 1.985871 11.592179 12.543071 4.645538 4.835722 7.703240 3.512201 3.568050 6.792607 10.615264 9.253437 10.029942 12.482974 13.570360 12.541357 0.000000 1.8071224 0.1578913 0.1460207 -10.04662 -10.01029 -9.96395 -9.96223 -9.95196 -9.92901 -9.90445 -9.90219 -9.90021 -9.89769 -9.88657 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172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V -18.81117 -18.79274 -18.77576 -18.74343 -14.03686 -10.04662 -10.01029 -9.96395 -9.96223 -9.95196 -9.92901 -9.90445 -9.90219 -9.90021 -9.89769 -9.88657 -1.04418 -0.98393 -0.98356 -0.95578 -0.86118 -0.77739 -0.73918 -0.69967 -0.68008 -0.65970 -0.62759 -0.57361 -0.56269 -0.54567 -0.51744 -0.49835 -0.46579 -0.45831 -0.44706 -0.43531 -0.42261 -0.42129 -0.41615 -0.41274 -0.40411 -0.38493 -0.36755 -0.36369 -0.36072 -0.35113 -0.34382 -0.34206 -0.33043 -0.32582 -0.32189 -0.29414 -0.28795 -0.28632 -0.26181 -0.24531 -0.21097 -0.20119 -0.18995 -0.05030 -0.04461 -0.02605 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8.047865 6.664208 4.285302 3.764523 2.429846 4.301344 2.435059 2.806399 5.787536 1.413670 1.408612 0.000000 3.756806 1.400723 1.251286 10.352056 8.551528 4.958335 2.518950 7.392290 6.129606 1.513384 5.333779 7.665319 6.742389 0.000000 6.144508 10.911076 10.256891 1.264614 1.399141 4.988033 7.434643 2.548801 3.769944 8.518468 5.295098 3.081315 4.484040 9.889357 0.000000 7.171147 11.834021 11.408200 2.456100 2.450254 6.171364 8.552197 3.840054 4.829548 9.484113 6.673222 4.583338 5.972781 10.921893 1.530619 0.000000 2.127906 4.087679 2.827169 7.941145 6.398252 2.758408 1.107368 5.114311 4.071171 2.187534 2.844231 5.174187 4.197321 2.791321 7.635689 8.823448 0.000000 2.127607 4.085480 2.837876 7.945941 6.401684 2.762182 1.107443 5.118507 4.074473 2.187543 2.849963 5.179505 4.203280 2.794374 7.639550 8.826501 1.796517 0.000000 2.543044 7.035456 6.833489 4.919533 2.658044 2.159200 4.010184 2.198274 1.096414 4.716685 3.436494 3.463170 3.902458 6.194031 4.054084 4.805543 4.494053 4.495886 0.000000 2.619606 2.639067 3.180314 9.161435 7.151643 3.964645 2.178422 6.181551 4.821303 1.105378 4.797740 6.761051 6.152042 2.145554 8.528400 9.399547 3.104401 2.541813 4.638720 0.000000 2.616906 2.645420 3.174213 9.154233 7.145033 3.959456 2.177756 6.174974 4.815157 1.105516 4.792877 6.754597 6.146335 2.144732 8.521510 9.392901 2.542641 3.103961 4.632966 1.766214 0.000000 2.796806 6.152660 4.543702 6.375217 5.361754 2.197015 2.591564 3.937994 3.455807 4.113568 1.093161 3.453442 2.177120 4.782976 6.369953 7.762655 2.354569 2.360386 4.346254 4.656616 4.653167 0.000000 5.331371 9.965886 8.774212 2.209208 2.749086 3.927702 6.221847 2.178982 3.443651 7.610717 3.463217 1.090183 2.188229 8.729847 2.792793 4.315855 6.201411 6.206754 4.363627 7.843228 7.836650 4.357396 0.000000 4.655961 8.625545 7.008971 4.719936 4.657108 3.421474 4.958703 3.425927 3.902069 6.483990 2.167281 2.161791 1.095670 7.267286 5.165651 6.691187 4.722200 4.728488 4.998097 6.915444 6.910035 2.490521 2.510730 0.000000 4.756726 9.347568 9.042704 3.222820 1.023021 3.934811 6.185510 2.078122 2.526049 7.017767 4.762396 3.381710 4.513180 8.478832 2.062123 2.501129 6.545281 6.547678 2.312212 6.922547 6.916380 5.838134 3.753052 5.486873 0.000000 7.204736 11.757970 11.459354 3.179685 2.758587 6.313276 8.613191 4.131802 4.947218 9.451040 6.935546 5.014381 6.355676 10.909650 2.190269 1.105957 8.836437 9.019715 4.779392 9.407993 9.231422 8.020848 4.864326 7.133452 2.557749 0.000000 8.155521 12.862561 12.345989 2.562801 3.368342 7.081597 9.502237 4.673587 5.788875 10.495857 7.444538 5.184832 6.593443 11.912268 2.149454 1.099225 9.730127 9.732655 5.854803 10.432997 10.426951 8.518624 4.703362 7.186068 3.570417 1.792028 0.000000 7.198449 11.752383 11.457230 3.182870 2.754723 6.308344 8.607657 4.128428 4.942116 9.445680 6.931958 5.012890 6.353649 10.905473 2.190416 1.105955 9.011371 8.834128 4.772941 9.232676 9.395649 8.017148 4.864463 7.132343 2.550876 1.791147 1.792220 0.000000 5.639524 0.995875 2.400171 12.292141 10.424259 6.900255 4.481404 9.315256 8.013410 3.270850 7.298986 9.631559 8.704929 1.968818 11.783174 12.750562 4.688990 4.689244 7.965676 3.556239 3.559344 6.705439 10.698007 9.195823 10.274852 12.690606 13.766340 12.686055 0.000000 1.8250337 0.1530383 0.1415794 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6270 LenP2D= 20564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.12D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.289136693146 -781.221506000771 0.067630692375 -781.527421146400 -0.305915145629 -781.483817172520 0.043603973880 -781.621708513746 -0.137891341226 -781.656065492242 -0.034356978496 -781.656577119642 -0.000511627400 -781.656830169113 -0.000253049471 -781.656851423501 -0.000021254388 -781.656853101053 -0.000001677552 -781.656910159544 -0.000057058491 -781.656910412768 -0.000000253224 -781.656910403455 0.000000009313 -781.656910495810 -0.000000092355 -781.656910505713 -0.000000009903 -781.656910506249 -0.000000000536 -781.656910506277 -0.000000000028 -781.656910506287 -0.000000000010 -781.656910506 18 7.787773751494e+02 -3.844783042150e+03 1.275957854524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.61400820e-01 -1.26068575e+00 7.53005766e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010216720 -0.005830879 0.003813380 0.016410261 -0.021762482 0.015203192 0.003895075 0.053793324 -0.046058035 -0.030882942 0.061771898 -0.028235110 -0.004605174 0.004050186 -0.001833966 -0.003308486 -0.009196862 0.004557254 -0.002979352 -0.009097157 0.001538270 -0.008917547 -0.014333737 0.006663403 -0.006783640 0.010036662 -0.004672036 -0.008502615 -0.003203998 0.004878186 0.002908178 0.003740315 -0.001763268 -0.015647000 0.009505679 -0.004344764 0.000904168 0.007471717 -0.003473476 -0.001422385 -0.037936509 0.033481452 0.040086839 -0.054791296 0.024970311 -0.017066581 -0.008118043 0.003841347 0.004183836 0.002408393 0.000095362 0.003515078 0.003279323 -0.001406401 0.001434472 -0.005801248 0.002739998 0.001760644 0.002936547 -0.006191356 0.002693436 0.008506430 -0.002109485 0.006323867 0.003324102 -0.001554758 0.003547672 -0.002519200 0.001183076 -0.000753815 0.002002284 -0.000935699 -0.002542088 0.000367537 -0.000150524 0.003335586 -0.004004588 -0.002301408 0.002548037 0.001906353 -0.000901031 0.003427676 -0.000881992 0.004506000 -0.003779921 0.002377238 -0.001539913 0.061771898 0.015758486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -781.670757581591 -781.670908739012 -0.000151157420 -781.670907823387 0.000000915625 -781.670909404423 -0.000001581037 -781.670944659495 -0.000035255072 -781.670944902878 -0.000000243383 -781.670944879722 0.000000023157 -781.670944977750 -0.000000098029 -781.670944991756 -0.000000014006 -781.670944992304 -0.000000000548 -781.670944992347 -0.000000000043 -781.670944992355 -0.000000000008 -781.670944992 12 7.780333674058e+02 -3.818982790024e+03 1.263436955762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -18.823282 -18.797591 -18.781757 -18.741134 -14.046142 -10.054272 -10.012079 -9.969532 -9.966805 -9.959206 -9.932928 -9.909046 -9.908593 -9.908459 -9.905256 -9.895260 -1.030430 -0.973948 -0.954382 -0.950647 -0.866567 -0.775963 -0.738372 -0.699476 -0.679628 -0.658737 -0.626881 -0.578079 -0.563672 -0.547024 -0.518217 -0.499503 -0.462418 -0.458375 -0.448840 -0.435103 -0.424872 -0.419960 -0.411125 -0.407635 -0.405072 -0.383880 -0.368236 -0.363279 -0.361494 -0.349647 -0.347204 -0.345605 -0.332005 -0.326712 -0.323147 -0.291021 -0.289338 -0.287367 -0.261239 -0.247747 -0.206630 -0.205135 -0.193936 -0.064917 -0.052399 -0.032796 -0.001726 0.026925 0.039972 0.050132 0.076843 0.086623 0.097348 0.105687 0.109649 0.128067 0.139548 0.141292 0.147030 0.150296 0.159226 0.161820 0.165742 0.175301 0.180466 0.181439 0.201812 0.213844 0.215424 0.227310 0.236565 0.247229 0.247363 0.252659 0.265886 0.268773 0.282956 0.283156 0.294691 0.297553 0.307964 0.317331 0.331843 0.333296 0.345188 0.350127 0.355379 0.363025 0.370594 0.389126 0.395643 0.396782 0.404500 0.414163 0.420656 0.432151 0.439278 0.442863 0.443362 0.476263 0.478519 0.492898 0.504168 0.523671 0.536631 0.582848 0.585204 0.600339 0.613356 0.623409 0.625708 0.641566 0.661136 0.678031 0.683869 0.720979 0.763127 0.772241 0.785914 0.786316 0.808486 0.820633 0.824791 0.836723 0.859772 0.882609 0.889287 0.903401 0.918850 0.945846 0.974447 0.989713 1.008465 1.014205 1.045189 1.045493 1.052958 1.061515 1.069853 1.100098 1.106899 1.112634 1.193395 1.223091 1.241274 1.317969 1.355932 1.372598 1.410905 1.479241 1.552339 1.662435 1.674264 1.803187 22.281849 22.368597 22.406922 22.510872 22.544660 22.561911 22.606022 22.628337 22.644919 22.697221 22.776238 31.488371 41.439923 41.507431 41.539698 41.561807 29.116079 29.116134 29.117249 29.117462 22.044798 15.958198 15.958985 15.956919 15.958857 15.957273 15.954745 15.955548 15.954961 15.953327 15.954734 15.954460 2.510578 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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 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 N 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|28 H 1S|2S|29 H 1S|2S 1.13232 0.85937 0.94274 0.91101 0.95626 1.18928 1.28649 0.16094 0.39297 0.45164 1.13238 0.85936 0.95545 0.88892 0.99331 1.19903 1.25077 0.20379 0.43044 0.49496 1.13255 0.85915 0.97814 0.85415 1.30358 1.04855 1.02042 0.44529 0.25007 0.34585 1.13252 0.85920 0.97379 0.86184 1.27831 1.06994 1.02949 0.41304 0.27354 0.36286 1.15915 0.83112 0.82438 0.74664 0.97336 1.01391 1.13108 0.09228 0.24276 0.43132 1.17447 0.81402 0.77794 0.28548 0.79690 0.90095 0.83257 -0.09966 -0.04045 0.14038 1.17439 0.81419 0.74474 0.62839 0.73828 0.89303 0.95801 0.02613 0.11110 0.18203 1.17441 0.81410 0.76766 0.29516 0.85765 0.88801 0.81966 -0.13511 -0.13064 0.12745 1.17425 0.81409 0.73851 0.58351 0.90075 0.90808 0.84763 0.15631 0.23639 0.26463 1.17420 0.81416 0.72698 0.64502 0.84359 0.91614 0.94455 0.06905 0.15570 0.21442 1.17430 0.81418 0.74484 0.53467 0.93564 0.88074 0.82794 0.10289 0.12023 0.25033 1.17432 0.81412 0.74858 0.55781 0.96527 0.86749 0.80133 0.14255 0.10011 0.20824 1.17442 0.81407 0.75387 0.54954 0.91172 0.90759 0.78210 -0.06335 0.14829 0.22234 1.17471 0.81400 0.81054 0.24236 0.86958 0.81325 0.73184 0.10258 0.09043 0.15925 1.17458 0.81420 0.79371 0.24677 0.84560 0.86153 0.76032 0.09700 0.05689 0.13957 1.17419 0.81430 0.72493 0.72568 0.92465 0.89678 0.91704 0.23405 0.19000 0.19785 0.51258 0.26080 0.51262 0.26117 0.51153 0.24668 0.50287 0.22882 0.50278 0.22893 0.51583 0.23020 0.50533 0.18497 0.51554 0.25925 0.49821 0.19036 0.50512 0.25812 0.50496 0.22600 0.50518 0.25848 0.47224 0.14823 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 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.283023 -0.408398 -0.237747 -0.254523 -0.446001 0.417411 -0.270295 0.521654 -0.624154 -0.503805 -0.385738 -0.379830 -0.200588 0.191456 0.209830 -0.799462 0.226620 0.226208 0.241796 0.268307 0.268288 0.253974 0.309697 0.225204 0.311429 0.236762 0.269049 0.236346 0.379533 0.00000 9.03924274e-01 -1.36356967e+00 6.30083720e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2975 -3.4658 1.6015 4.4560 -90.6153 -90.2639 -93.9914 10.3145 -4.9737 -2.8029 1.0082 1.3597 -2.3679 10.3145 -4.9737 -2.8029 159.7443 -26.9718 9.2404 -48.1282 -106.7735 43.9760 -13.3622 -11.7270 -0.5473 26.4669 -7023.5941 -670.3371 -263.5741 33.5255 69.7120 -138.7069 120.2643 169.3241 144.1356 -1551.2773 -1385.1198 -152.8993 96.1724 63.8379 -46.2364 0 -781.670945 7.634E-9 3.939E-5 0.7495656,1.0108773,-1.7604429,7.6685642,-3.6978591,-2.0838789 C01 [X(C11H13N1O4)] 0.9039243 -1.3635697 0.6300837 @ 0.000044485 -0.000002126 -0.000067618 -0.000036680 0.000037388 -0.000020959 -0.000005696 -0.000043219 0.000040171 -0.000064765 0.000110402 -0.000039633 -0.000132048 0.000016020 0.000003969 -0.000052554 0.000060510 0.000017190 -0.000036376 -0.000017623 0.000052967 0.000038844 0.000041617 -0.000025038 0.000013034 -0.000041154 0.000027424 0.000039859 0.000007806 -0.000001928 0.000023014 -0.000021274 -0.000000579 0.000023613 0.000010858 -0.000005288 -0.000022329 -0.000010182 0.000009248 0.000024586 -0.000001648 -0.000022605 0.000165621 -0.000174234 0.000039045 -0.000003654 0.000030902 -0.000002096 0.000021457 -0.000002383 -0.000005970 -0.000007252 0.000000588 -0.000002472 -0.000004330 0.000014667 -0.000005121 0.000001561 0.000001412 0.000002834 -0.000015841 -0.000003401 0.000004937 -0.000017403 -0.000003459 0.000003975 -0.000014494 -0.000007870 0.000007088 0.000000214 0.000001003 0.000005316 0.000019334 -0.000001316 -0.000003976 -0.000005800 0.000000030 0.000003385 0.000005987 0.000012954 -0.000008956 -0.000006762 -0.000017218 -0.000009598 0.000004371 0.000000946 0.000004290 210.1219999999999 AuxInfo=1/0/N:16,13,12,11,10,7,9,15,8,6,14,5,4,2,3,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:29OOO1O1NC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s1;s5;s6s8;s7;s6;s8;s11s12;s2s3s10;s4s5;s15;s7;s7;s9;s10;s10;s11;s12;s13;s5;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000236629 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:16,13,12,11,10,7,9,15,8,6,14,5,4,2,3,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:29OOO1O1NC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s1;s5;s6s8;s7;s6;s8;s11s12;s2s3s10;s4s5;s15;s7;s7;s9;s10;s10;s11;s12;s13;s5;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4167.inp" -scrdir="/scratch/" chk=000236629-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 000236629 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000048 0.023348 0.004639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.129530e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.8415359933 186 436 186 59 59 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 29 29 29 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 0 0 210.1219999999999 AuxInfo=1/0/N:16,13,12,11,10,7,9,15,8,6,14,5,4,2,3,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:29OOO1O1NC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s1;s5;s6s8;s7;s6;s8;s11s12;s2s3s10;s4s5;s15;s7;s7;s9;s10;s10;s11;s12;s13;s5;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.786942 0.000000 4.297288 2.323136 0.000000 6.689036 11.471720 10.577238 0.000000 4.795857 9.538812 8.981334 2.351543 0.000000 1.407958 6.101807 5.269584 5.394111 3.726744 0.000000 1.470064 3.756520 2.859865 7.843579 6.134271 2.459236 0.000000 3.692379 8.478762 7.713276 3.000917 1.425156 2.451008 4.908465 0.000000 2.376414 7.144541 6.579116 4.392226 2.422794 1.411540 3.722764 1.416321 0.000000 2.384858 2.402347 2.474632 9.070096 7.154570 3.713016 1.529871 6.076416 4.749011 0.000000 2.499301 6.634229 5.311335 5.368582 4.268594 1.416422 2.889378 2.844992 2.456908 4.385782 0.000000 4.241880 8.886475 7.757649 2.922472 2.502745 2.837565 5.151054 1.423025 2.459215 6.524441 2.471339 0.000000 3.755284 8.047865 6.664208 4.285301 3.764523 2.429846 4.301343 2.435059 2.806399 5.787536 1.413671 1.408612 0.000000 3.756806 1.400723 1.251286 10.352056 8.551528 4.958335 2.518950 7.392290 6.129607 1.513384 5.333779 7.665318 6.742389 0.000000 6.144508 10.911077 10.256892 1.264613 1.399142 4.988033 7.434643 2.548802 3.769944 8.518468 5.295099 3.081315 4.484040 9.889357 0.000000 7.171146 11.834021 11.408200 2.456099 2.450254 6.171364 8.552197 3.840054 4.829547 9.484113 6.673222 4.583338 5.972780 10.921893 1.530618 0.000000 2.127906 4.087679 2.827170 7.941144 6.398251 2.758407 1.107369 5.114311 4.071172 2.187534 2.844230 5.174187 4.197320 2.791322 7.635689 8.823447 0.000000 2.127606 4.085481 2.837876 7.945941 6.401684 2.762182 1.107443 5.118507 4.074473 2.187543 2.849962 5.179505 4.203279 2.794375 7.639550 8.826500 1.796517 0.000000 2.543044 7.035456 6.833490 4.919532 2.658044 2.159200 4.010183 2.198274 1.096414 4.716685 3.436494 3.463170 3.902457 6.194031 4.054084 4.805543 4.494053 4.495885 0.000000 2.619606 2.639066 3.180313 9.161435 7.151643 3.964645 2.178422 6.181551 4.821304 1.105378 4.797740 6.761051 6.152042 2.145553 8.528401 9.399547 3.104401 2.541813 4.638720 0.000000 2.616906 2.645420 3.174213 9.154233 7.145033 3.959455 2.177756 6.174974 4.815157 1.105516 4.792877 6.754597 6.146335 2.144732 8.521511 9.392901 2.542641 3.103961 4.632965 1.766213 0.000000 2.796806 6.152661 4.543702 6.375217 5.361754 2.197015 2.591564 3.937994 3.455807 4.113568 1.093161 3.453442 2.177120 4.782976 6.369953 7.762655 2.354569 2.360386 4.346254 4.656616 4.653167 0.000000 5.331371 9.965886 8.774213 2.209208 2.749086 3.927703 6.221847 2.178983 3.443651 7.610717 3.463217 1.090183 2.188229 8.729848 2.792793 4.315855 6.201411 6.206754 4.363627 7.843228 7.836650 4.357396 0.000000 4.655961 8.625545 7.008972 4.719936 4.657108 3.421474 4.958703 3.425927 3.902070 6.483990 2.167281 2.161791 1.095671 7.267287 5.165651 6.691187 4.722200 4.728488 4.998097 6.915444 6.910035 2.490521 2.510731 0.000000 4.756726 9.347569 9.042705 3.222820 1.023022 3.934812 6.185510 2.078123 2.526049 7.017767 4.762397 3.381710 4.513180 8.478832 2.062124 2.501128 6.545281 6.547678 2.312213 6.922547 6.916380 5.838135 3.753052 5.486874 0.000000 7.204736 11.757970 11.459355 3.179685 2.758587 6.313276 8.613190 4.131802 4.947218 9.451040 6.935547 5.014381 6.355676 10.909650 2.190270 1.105958 8.836436 9.019715 4.779392 9.407993 9.231422 8.020848 4.864326 7.133452 2.557748 0.000000 8.155521 12.862561 12.345990 2.562801 3.368342 7.081598 9.502237 4.673587 5.788875 10.495856 7.444539 5.184832 6.593443 11.912267 2.149453 1.099225 9.730126 9.732655 5.854803 10.432997 10.426950 8.518624 4.703362 7.186068 3.570416 1.792029 0.000000 7.198449 11.752383 11.457230 3.182869 2.754723 6.308345 8.607656 4.128428 4.942116 9.445679 6.931959 5.012890 6.353648 10.905472 2.190416 1.105955 9.011371 8.834128 4.772941 9.232676 9.395648 8.017148 4.864463 7.132344 2.550876 1.791148 1.792220 0.000000 5.639524 0.995875 2.400170 12.292140 10.424259 6.900254 4.481404 9.315255 8.013410 3.270850 7.298985 9.631558 8.704928 1.968817 11.783174 12.750561 4.688990 4.689244 7.965675 3.556238 3.559344 6.705439 10.698007 9.195823 10.274852 12.690606 13.766340 12.686055 0.000000 C11H13NO4 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 0 0 210.1219999999999 AuxInfo=1/0/N:16,13,12,11,10,7,9,15,8,6,14,5,4,2,3,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:29OOO1O1NC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s1;s5;s6s8;s7;s6;s8;s11s12;s2s3s10;s4s5;s15;s7;s7;s9;s10;s10;s11;s12;s13;s5;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8250338 0.1530383 0.1415794 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= 7503 NPrTT= 38601 LenC2= 6270 LenP2D= 20564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.12D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 174 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.300057446878 -781.145278018137 0.154779428741 -781.523576987059 -0.378298968921 -781.458361195111 0.065215791948 -781.631724951798 -0.173363756687 -781.669254707538 -0.037529755740 -781.670497905515 -0.001243197977 -781.670867087465 -0.000369181950 -781.670912096060 -0.000045008595 -781.670915897318 -0.000003801258 -781.670954297876 -0.000038400558 -781.670954247518 0.000000050358 -781.670954466331 -0.000000218813 -781.670954523499 -0.000000057168 -781.670954541870 -0.000000018370 -781.670954542989 -0.000000001120 -781.670954543017 -0.000000000028 -781.670954543020 -0.000000000003 -781.670954543047 -0.000000000027 -781.670954543 19 7.780332405349e+02 -3.818982428218e+03 1.263436697147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510345. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 3.76D+02 1.03D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 1.20D+02 2.60D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 5.25D-01 8.11D-02. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 5.04D-04 2.46D-03. 63 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 6.90D-08 2.86D-05. 12 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 4.34D-12 3.49D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 9.24D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 425 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.035 5.285 142.863 0.112 -0.045 70.195 344.359 -11.159 307.743 0.278 -0.262 107.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1319.500S 2017-12-15T23:39:41.000+01:00 -18.82328 -18.79759 -18.78176 -18.74114 -14.04614 -10.05428 -10.01208 -9.96954 -9.96680 -9.95921 -9.93293 -9.90906 -9.90859 -9.90847 -9.90526 -9.89527 -1.03043 -0.97395 -0.95439 -0.95065 -0.86657 -0.77597 -0.73837 -0.69948 -0.67963 -0.65874 -0.62688 -0.57808 -0.56367 -0.54702 -0.51822 -0.49951 -0.46242 -0.45838 -0.44884 -0.43511 -0.42487 -0.41996 -0.41112 -0.40764 -0.40507 -0.38388 -0.36823 -0.36328 -0.36150 -0.34965 -0.34721 -0.34560 -0.33201 -0.32672 -0.32315 -0.29102 -0.28934 -0.28737 -0.26124 -0.24775 -0.20663 -0.20514 -0.19394 -0.06492 -0.05240 -0.03280 -0.00173 0.02692 0.03997 0.05013 0.07683 0.08661 0.09734 0.10568 0.10965 0.12806 0.13955 0.14129 0.14703 0.15029 0.15924 0.16183 0.16574 0.17530 0.18045 0.18144 0.20182 0.21384 0.21542 0.22728 0.23657 0.24721 0.24734 0.25261 0.26587 0.26877 0.28295 0.28318 0.29467 0.29756 0.30794 0.31732 0.33185 0.33322 0.34519 0.35012 0.35538 0.36300 0.37057 0.38911 0.39564 0.39677 0.40446 0.41408 0.42062 0.43214 0.43926 0.44284 0.44336 0.47625 0.47851 0.49289 0.50416 0.52368 0.53665 0.58284 0.58518 0.60034 0.61335 0.62339 0.62571 0.64163 0.66112 0.67805 0.68386 0.72096 0.76312 0.77223 0.78592 0.78630 0.80848 0.82062 0.82477 0.83670 0.85977 0.88261 0.88928 0.90341 0.91886 0.94582 0.97445 0.98971 1.00847 1.01421 1.04519 1.04551 1.05289 1.06150 1.06983 1.10009 1.10689 1.11261 1.19336 1.22308 1.24124 1.31794 1.35587 1.37259 1.41087 1.47921 1.55233 1.66243 1.67426 1.80317 22.28184 22.36859 22.40693 22.51087 22.54465 22.56190 22.60603 22.62834 22.64491 22.69721 22.77623 31.48837 41.43992 41.50743 41.53969 41.56180 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 28 29 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.283037 -0.408386 -0.237735 -0.254531 -0.445987 0.417615 -0.270179 0.521669 -0.624056 -0.503753 -0.385900 -0.379946 -0.200696 0.191391 0.209872 -0.799432 0.226566 0.226165 0.241815 0.268294 0.268273 0.253948 0.309699 0.225250 0.311409 0.236757 0.269043 0.236336 0.379536 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 O N C C C C C C C C C C C -0.283037 -0.028850 -0.237735 -0.254531 -0.134578 0.417615 0.182552 0.521669 -0.382241 0.032814 -0.131951 -0.070247 0.024553 0.191391 0.209872 -0.057296 0.00000 8.21088388e-01 -1.54883832e+00 3.14515979e-03 2.23035417e+02 5.28512175e+00 1.42862953e+02 1.12461416e-01 -4.49402695e-02 7.01950708e+01 -74.7547 -11.7763 -0.0010 -0.0007 -0.0002 0.9112 3.1802 22.7518 28.1428 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 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|A|A|A|A|A|A -74.7512 22.7466 28.1302 54.6129 59.5310 82.9565 95.4862 124.3405 134.7247 190.7563 226.4694 236.4579 256.6805 311.4944 330.7795 422.3613 453.4294 482.3302 508.6488 516.5521 570.6795 582.4257 601.2117 605.2723 641.2663 654.3052 659.5028 691.2571 762.8722 783.6831 815.4197 856.8661 869.6349 892.5384 895.1034 943.4159 978.1469 986.2954 988.6113 1018.3069 1030.5659 1053.1440 1063.9260 1097.0342 1112.2972 1159.3949 1171.1244 1190.6445 1225.1311 1247.1117 1267.2324 1274.5637 1309.5810 1333.8001 1374.2869 1387.4181 1391.8305 1416.4474 1441.0906 1452.0993 1468.2676 1480.8934 1485.8123 1521.0098 1596.5358 1623.5859 1638.4010 1663.1427 2979.5514 2986.6235 3017.4211 3039.3665 3071.9212 3075.7393 3135.3643 3136.2238 3140.4746 3171.9796 3204.3523 3513.4991 3523.0650 1.0561 8.5456 8.0634 6.4837 5.7741 3.0048 2.5840 2.7059 5.3453 8.2092 5.3735 5.2722 3.8638 7.8356 3.7137 4.8311 2.9315 5.0125 1.8157 4.2882 3.1607 5.3675 5.6810 2.3762 1.3403 1.5248 5.7877 2.0595 6.4000 1.3653 1.2808 4.7426 1.7160 4.1830 1.3933 5.0264 3.2637 1.3014 2.8297 2.5312 1.6620 2.7912 1.7483 1.5898 2.4740 1.6809 1.1663 1.2736 2.8009 1.5059 1.1146 2.1813 1.7240 1.7824 1.2358 5.1593 1.8075 2.5242 1.0925 1.1356 1.0470 2.2094 1.2291 2.1210 5.5238 6.4351 5.3932 8.2621 1.0563 1.0383 1.0606 1.1063 1.0984 1.1013 1.0918 1.0977 1.0886 1.0945 1.0951 1.0640 1.0764 0.0035 0.0026 0.0038 0.0114 0.0121 0.0122 0.0139 0.0246 0.0572 0.1760 0.1624 0.1737 0.1500 0.4479 0.2394 0.5078 0.3551 0.6871 0.2768 0.6741 0.6065 1.0728 1.2099 0.5129 0.3247 0.3846 1.4832 0.5798 2.1945 0.4940 0.5018 2.0516 0.7646 1.9633 0.6577 2.6358 1.8398 0.7459 1.6294 1.5464 1.0400 1.8239 1.1659 1.1273 1.8034 1.3312 0.9425 1.0637 2.4769 1.3799 1.0546 2.0878 1.7420 1.8683 1.3751 5.8514 2.0630 2.9838 1.3368 1.4108 1.3298 2.8547 1.5986 2.8911 8.2956 9.9944 8.5298 13.4649 5.5249 5.4569 5.6896 6.0215 6.1070 6.1385 6.3235 6.3613 6.3255 6.4882 6.6249 7.7388 7.8716 0.0231 0.6368 0.0154 0.0107 6.2615 4.6501 3.2102 2.6458 9.5644 2.3082 0.1923 0.3507 0.7957 3.2935 0.3594 8.7717 6.3767 33.3376 32.3545 10.2364 3.2175 1.5045 40.8416 13.1541 128.6649 58.7249 12.5104 32.8870 6.2737 54.2661 0.7886 0.7050 57.2064 18.0512 11.4596 48.6119 2.2611 4.1638 14.8886 224.9956 8.1941 128.8125 3.4387 22.3300 45.2779 139.8958 0.4913 8.5302 171.0214 4.1699 0.0527 91.0604 41.4404 49.1667 41.2119 74.5789 306.7295 32.4697 31.8201 12.0782 19.7690 181.9845 39.6160 111.4806 103.6390 278.9686 92.4223 209.6759 25.5290 8.9738 7.7902 20.4846 15.8469 14.1301 8.1434 8.2428 12.5506 8.8913 8.7827 27.7833 11.0742 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 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