Gaussian 09 GINC-KIMIK2065 CBGUSER 000194331 EM64L-G09RevD.01 21-Oct-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 198.15589999999992 0 1 AuxInfo=1/0/N:13,14,10,11,16,12,9,7,8,15,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ONC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s5;s7;s8s10;s6;s7;s8;s1s9;s12s15;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24248.inp" -scrdir="/scratch/" chk=000194331.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194331 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 14 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 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 R30 R31 1 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 16 15 29 4 6 17 4 5 7 8 6 9 12 10 13 11 14 15 18 11 19 20 16 21 22 23 24 25 26 27 16 28 1.3797 0.9864 1.4072 1.4168 0.9997 1.4374 1.4511 1.408 1.4131 1.4406 1.3972 1.4015 1.3957 1.492 1.3928 1.4922 1.3975 1.0829 1.4083 1.0875 1.0905 1.3888 1.0866 1.1002 1.1002 1.0976 1.095 1.1004 1.1004 1.414 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 15 4 4 6 4 4 5 2 2 3 3 3 6 2 2 5 3 3 10 4 4 11 5 5 15 7 7 11 8 8 10 6 6 16 7 7 7 22 22 23 8 8 8 25 25 26 1 1 9 12 12 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 29 6 17 17 5 7 7 3 8 8 6 9 9 5 12 12 10 13 13 11 14 14 15 18 18 11 19 19 10 20 20 16 21 21 22 23 24 23 24 24 25 26 27 26 27 27 9 16 16 15 28 28 111.9289 108.4118 126.1003 125.4879 106.9781 119.4958 133.5261 109.0374 128.8735 122.0891 106.9443 133.7272 119.3285 108.6284 129.0276 122.344 118.1243 120.9134 120.9624 116.5065 122.47 121.0235 117.1561 121.0694 121.7745 121.6408 119.7963 118.5629 122.1436 119.342 118.5145 117.9101 121.2019 120.888 110.9816 110.9838 112.7657 107.5266 107.1644 107.1643 113.4884 111.0153 111.0097 106.8997 106.9078 107.1973 122.2028 114.014 123.7832 119.478 121.6102 118.9118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 29 29 6 6 17 17 4 4 17 17 5 5 7 7 4 4 7 7 4 4 5 5 2 2 3 3 3 3 9 9 3 3 6 6 2 2 5 5 3 3 13 13 3 3 3 10 10 10 4 4 14 14 4 4 4 11 11 11 5 5 18 18 7 7 19 19 6 6 21 21 1 1 9 9 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 4 4 4 4 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 16 16 16 16 9 16 3 8 3 8 5 12 5 12 2 8 2 8 6 9 6 9 10 13 10 13 11 14 11 14 2 12 2 12 15 18 15 18 16 21 16 21 11 19 11 19 22 23 24 22 23 24 10 20 10 20 25 26 27 25 26 27 1 16 1 16 8 20 8 20 15 28 15 28 12 28 12 28 0.003 -179.999 -0.001 179.996 179.9909 -0.0122 0.002 -179.9935 -179.9899 0.0146 -0.0004 -179.9976 179.9938 -0.0035 0.0016 179.9976 -179.9914 0.0046 0.0025 179.9995 179.9948 -0.0082 -179.9931 -0.0017 0.0035 179.9949 -0.0022 179.9936 -179.9989 -0.003 -179.9918 0.0056 0.0037 -179.9988 179.9935 0.0011 -0.0015 -179.9938 -0.0018 179.9981 -179.9988 0.001 -59.7897 59.7173 179.9645 120.2073 -120.2858 -0.0385 -0.0028 179.998 -179.9943 0.0065 0.1436 120.5742 -120.2934 -179.8654 -59.4348 59.6976 179.9975 -0.0002 0.0001 -179.9976 0.002 -179.9987 -179.9978 0.0014 0.005 -179.9948 179.9974 -0.0024 179.9978 -0.0024 -0.0044 179.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 174 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= 6936 LenP2D= 23529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.63D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00869 0.00872 0.01515 0.01530 0.01547 0.01621 0.01643 0.01724 0.01739 0.01765 0.01776 0.01961 0.01997 0.02018 0.02034 0.02053 0.02077 0.02078 0.02115 0.02124 0.02141 0.02160 0.07033 0.07211 0.07230 0.07232 0.13938 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16043 0.16488 0.22383 0.22476 0.23598 0.23795 0.24476 0.24797 0.24835 0.25000 0.25000 0.25007 0.25747 0.33222 0.33536 0.33640 0.33650 0.33657 0.33708 0.34006 0.34307 0.34501 0.34763 0.35056 0.35088 0.35244 0.35500 0.35908 0.37874 0.39954 0.41460 0.41952 0.42308 0.42502 0.43139 0.43832 0.45086 0.45590 0.45793 0.46061 0.46810 0.47845 0.50068 0.52450 RFO step: Lambda=-1.11653933D-05. 1 2 3 0.00150296 0.00000172 0.00000000 0.00000151 0.00000051 0.00000051 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 R30 R31 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 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.66621 1.86736 2.65400 2.65670 1.92107 2.72365 2.76160 2.69076 2.67740 2.71738 2.68319 2.66602 2.67022 2.86525 2.67002 2.87238 2.66792 2.07093 2.68665 2.07190 2.07410 2.66066 2.07020 2.09307 2.09306 2.08561 2.08785 2.09051 2.09055 2.68742 2.06720 1.93137 1.91184 2.18991 2.18143 1.86349 2.09133 2.32836 1.89150 2.24333 2.14836 1.86599 2.34278 2.07441 1.89196 2.25945 2.13178 2.04585 2.12405 2.11328 2.01873 2.14364 2.12082 2.07323 2.11091 2.09904 2.12776 2.07796 2.07746 2.13434 2.07236 2.07649 2.06341 2.12064 2.09914 1.94575 1.94575 1.94043 1.87103 1.87870 1.87870 1.97122 1.94167 1.94176 1.86721 1.86726 1.86944 2.14188 2.01828 2.12302 2.10052 2.11823 2.06444 0.00002 -3.14158 0.00007 -3.14154 3.14154 -0.00008 -0.00005 3.14157 -3.14152 0.00011 -0.00006 3.14155 3.14151 -0.00007 0.00003 -3.14154 -3.14153 0.00008 0.00003 -3.14157 -3.14159 -0.00001 -3.14153 -0.00007 0.00004 3.14150 0.00001 3.14157 3.14159 -0.00004 3.14159 0.00003 0.00002 -3.14154 3.14158 -0.00002 0.00003 -3.14157 0.00002 3.14158 -3.14156 0.00000 -1.04553 1.04478 3.14122 2.09605 -2.09683 -0.00038 0.00002 -3.14156 -3.14144 0.00017 0.00309 2.10318 -2.09714 -3.13865 -1.03856 1.04431 -3.14158 0.00001 -0.00003 3.14157 -0.00005 3.14153 3.14158 -0.00003 0.00000 3.14159 -3.14158 0.00000 3.14157 -0.00001 -0.00002 3.14158 0.00179 0.00062 0.00020 -0.00025 -0.00025 0.00017 -0.00011 -0.00045 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0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 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 0.00050 0.00009 0.00009 -0.00084 0.00015 -0.00019 -0.00033 -0.00030 -0.00029 0.00017 -0.00062 0.00000 0.00008 -0.00017 0.00018 -0.00016 -0.00027 0.00046 -0.00038 0.00010 0.00005 -0.00059 0.00007 0.00002 0.00002 0.00014 0.00017 0.00003 0.00003 -0.00034 0.00026 -0.00308 0.00013 -0.00022 0.00009 -0.00023 0.00023 0.00000 0.00004 0.00005 -0.00009 0.00020 -0.00021 0.00000 -0.00015 -0.00001 0.00016 -0.00019 0.00025 -0.00005 0.00002 0.00014 -0.00016 -0.00035 0.00009 0.00026 0.00011 -0.00025 0.00014 -0.00008 -0.00013 0.00021 -0.00025 0.00085 -0.00059 -0.00042 -0.00042 -0.00093 0.00028 0.00080 0.00080 -0.00079 -0.00044 -0.00044 0.00058 0.00058 0.00067 -0.00029 -0.00021 0.00050 -0.00006 -0.00058 0.00064 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00026 0.00039 -0.00110 0.00012 -0.00161 -0.00002 -0.00022 -0.00019 -0.00042 -0.00054 -0.00054 -0.00051 -0.00039 -0.00061 -0.00061 -0.00130 -0.00010 -0.00212 0.00038 -0.00128 0.00090 0.00069 0.00009 -0.00077 -0.00082 0.00064 0.00018 -0.00064 -0.00030 0.00094 0.00040 0.00069 -0.00108 -0.00055 0.00126 -0.00071 -0.00032 0.00129 -0.00098 -0.00052 0.00019 0.00033 0.00068 -0.00104 0.00036 -0.00008 -0.00075 0.00083 -0.00009 0.00154 -0.00145 -0.00105 -0.00105 -0.00148 0.00069 0.00157 0.00157 -0.00119 -0.00120 -0.00118 0.00110 0.00110 0.00167 -0.00144 0.00107 0.00036 0.00038 -0.00170 0.00131 0.00000 -0.00001 0.00002 0.00001 0.00009 0.00007 -0.00001 -0.00002 -0.00007 -0.00008 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00041 -0.00014 0.00014 0.00041 -0.00014 0.00014 -0.00001 0.00001 0.00002 0.00003 0.00063 0.00035 0.00088 0.00060 0.00033 0.00085 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 2.67086 1.86883 2.65455 2.65551 1.92067 2.72413 2.76119 2.68958 2.67653 2.71808 2.68208 2.66578 2.67048 2.86558 2.67027 2.87277 2.66682 2.07105 2.68503 2.07188 2.07388 2.66047 2.06978 2.09253 2.09252 2.08511 2.08746 2.08989 2.08994 2.68612 2.06709 1.92925 1.91222 2.18864 2.18233 1.86418 2.09141 2.32759 1.89068 2.24397 2.14854 1.86535 2.34249 2.07535 1.89235 2.26014 2.13070 2.04530 2.12531 2.11257 2.01841 2.14493 2.11984 2.07272 2.11110 2.09937 2.12845 2.07692 2.07782 2.13426 2.07160 2.07733 2.06332 2.12218 2.09769 1.94470 1.94470 1.93894 1.87172 1.88027 1.88028 1.97003 1.94047 1.94058 1.86830 1.86837 1.87110 2.14045 2.01935 2.12339 2.10090 2.11653 2.06575 0.00001 -3.14158 0.00009 -3.14153 -3.14156 0.00000 -0.00006 3.14155 -3.14159 0.00002 -0.00009 3.14153 3.14149 -0.00007 0.00006 -3.14153 -3.14152 0.00008 0.00003 -3.14158 -3.14158 0.00000 -3.14150 -0.00007 0.00005 3.14148 0.00000 3.14158 3.14158 -0.00002 -3.14159 0.00002 0.00002 -3.14156 3.14159 -0.00001 0.00002 -3.14159 0.00003 3.14158 -3.14155 -0.00001 -1.04512 1.04464 3.14136 2.09646 -2.09696 -0.00025 0.00001 -3.14155 -3.14142 0.00020 0.00372 2.10354 -2.09626 -3.13805 -1.03823 1.04516 3.14159 0.00000 -0.00002 3.14158 -0.00005 3.14151 3.14159 -0.00003 0.00000 3.14159 -3.14158 0.00000 3.14158 0.00000 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001792 0.000201 0.006429 0.001503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.046300e-05 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 R30 R31 1 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 16 15 29 4 6 17 4 5 7 8 6 9 12 10 13 11 14 15 18 11 19 20 16 21 22 23 24 25 26 27 16 28 1.4109 0.9882 1.4044 1.4059 1.0166 1.4413 1.4614 1.4239 1.4168 1.438 1.4199 1.4108 1.413 1.5162 1.4129 1.52 1.4118 1.0959 1.4217 1.0964 1.0976 1.408 1.0955 1.1076 1.1076 1.1037 1.1048 1.1062 1.1063 1.4221 1.0939 -DE/DX = 0.0018|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 15 4 4 6 4 4 5 2 2 3 3 3 6 2 2 5 3 3 10 4 4 11 5 5 15 7 7 11 8 8 10 6 6 16 7 7 7 22 22 23 8 8 8 25 25 26 1 1 9 12 12 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 29 6 17 17 5 7 7 3 8 8 6 9 9 5 12 12 10 13 13 11 14 14 15 18 18 11 19 19 10 20 20 16 21 21 22 23 24 23 24 24 25 26 27 26 27 27 9 16 16 15 28 28 110.6591 109.5405 125.4727 124.9867 106.7703 119.8243 133.4054 108.3747 128.5333 123.092 106.9134 134.2316 118.855 108.4011 129.4569 122.142 117.2186 121.6993 121.0821 115.6646 122.8214 121.514 118.7874 120.9464 120.2662 121.9119 119.0584 119.0297 122.2886 118.7372 118.9742 118.2246 121.5035 120.2719 111.483 111.4835 111.1782 107.2024 107.6418 107.6418 112.9427 111.2498 111.2544 106.9832 106.9863 107.1108 122.721 115.6388 121.6402 120.3508 121.3657 118.2835 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 29 29 6 6 17 17 4 4 17 17 5 5 7 7 4 4 7 7 4 4 5 5 2 2 3 3 3 3 9 9 3 3 6 6 2 2 5 5 3 3 13 13 3 3 3 10 10 10 4 4 14 14 4 4 4 11 11 11 5 5 18 18 7 7 19 19 6 6 21 21 1 1 9 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 4 4 4 4 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 16 16 16 9 16 3 8 3 8 5 12 5 12 2 8 2 8 6 9 6 9 10 13 10 13 11 14 11 14 2 12 2 12 15 18 15 18 16 21 16 21 11 19 11 19 22 23 24 22 23 24 10 20 10 20 25 26 27 25 26 27 1 16 1 16 8 20 8 20 15 28 15 28 12 28 12 0.0009 -179.999 0.004 -179.9972 -180.0032 -0.0044 -0.0028 179.9989 -179.9957 0.0061 -0.0036 179.9975 179.995 -0.0039 0.0019 -179.997 -179.9965 0.0047 0.0019 -179.9988 -179.9999 -0.0006 -179.9963 -0.0041 0.0024 179.9946 0.0005 179.9989 179.9996 -0.002 -180.0002 0.0018 0.0011 -179.997 179.9995 -0.001 0.0015 -179.999 0.0012 179.9993 -179.998 0.0 -59.9045 59.8615 179.9787 120.0948 -120.1393 -0.022 0.0009 -179.9982 -179.9914 0.0095 0.1769 120.5034 -120.1571 -179.8314 -59.5048 59.8346 180.0005 0.0004 -0.0014 179.9984 -0.0027 179.9964 179.9992 -0.0017 0.0 179.9996 -179.9995 0.0 179.9989 -0.0006 -0.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:13,14,10,11,16,12,9,7,8,15,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ONC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s5;s7;s8s10;s6;s7;s8;s1s9;s12s15;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.519653 0.000000 5.029278 2.316483 0.000000 5.963576 1.407250 1.437404 0.000000 3.672365 2.320871 1.451093 2.321624 0.000000 4.116378 1.416803 2.323646 2.290665 1.440559 0.000000 5.785237 3.638451 1.407978 2.457935 2.627202 3.718011 0.000000 7.343036 2.544303 2.494245 1.413142 3.674841 3.673134 2.881488 0.000000 2.431377 3.633225 2.619255 3.705602 1.397155 2.449274 3.386515 5.022449 0.000000 7.162225 4.164111 2.404759 2.773665 3.821996 4.651591 1.395659 2.451585 4.745664 0.000000 7.825176 3.741525 2.798477 2.386113 4.218912 4.629583 2.448144 1.392761 5.404062 1.408313 0.000000 3.628634 2.544052 3.666761 3.661136 2.489910 1.401492 5.024900 5.006120 2.874910 6.035190 6.023045 0.000000 5.444788 4.835074 2.523240 3.835828 3.181980 4.546598 1.491964 4.373342 3.319033 2.513240 3.816272 5.664436 0.000000 8.443918 3.101734 3.873199 2.547100 4.855610 4.473589 4.373544 1.492189 6.247664 3.818542 2.511701 5.632524 5.865273 0.000000 1.379672 4.140373 3.805692 4.624157 2.384835 2.740642 4.743703 6.019758 1.397515 6.071631 6.597306 2.420928 4.703590 7.078359 0.000000 2.343248 3.752934 4.239751 4.638159 2.822285 2.390619 5.437290 6.042657 2.479948 6.637077 6.883858 1.388789 5.721267 6.848690 1.414020 0.000000 6.236698 0.999663 3.281845 2.153468 3.284290 2.156641 4.548259 2.897939 4.540505 4.904186 4.243590 2.892730 5.805056 2.949432 4.874187 4.242383 0.000000 2.714265 4.485706 2.961545 4.275126 2.164836 3.442684 3.270207 5.455756 1.082949 4.664501 5.571581 3.957724 2.732222 6.804224 2.172490 3.460859 5.443128 0.000000 7.881523 5.251333 3.396361 3.860689 4.753901 5.691156 2.153857 3.417758 5.518718 1.087544 2.151902 7.059122 2.724406 4.663460 6.890411 7.574947 5.985163 5.258561 0.000000 8.913100 4.668754 3.888395 3.383734 5.308474 5.662990 3.418836 2.148849 6.489294 2.153812 1.090523 7.044183 4.666734 2.716092 7.687739 7.951715 5.034472 6.620341 2.448889 0.000000 4.500731 2.861706 4.493629 4.186296 3.476843 2.173215 5.891165 5.405501 3.961520 6.775021 6.569631 1.086636 6.656631 5.759232 3.415146 2.158460 2.827320 5.044356 7.833761 7.526571 0.000000 4.983395 5.027795 2.841464 4.194008 3.174990 4.558977 2.147559 4.881252 3.052782 3.241189 4.458656 5.545008 1.100232 6.350249 4.359207 5.455057 6.006583 2.368081 3.489085 5.337807 6.566487 0.000000 4.981906 5.027227 2.841020 4.193735 3.174014 4.558074 2.147585 4.881330 3.051441 3.241661 4.459025 5.543891 1.100230 6.350298 4.357786 5.453712 6.006094 2.366674 3.489837 5.338330 6.565404 1.774853 0.000000 6.431482 5.757196 3.449439 4.625383 4.260976 5.594774 2.167524 4.894763 4.397226 2.641203 4.047964 6.749029 1.097633 6.356586 5.769990 6.816252 6.695483 3.724629 2.389508 4.699043 7.727049 1.768643 1.768641 0.000000 8.220612 2.705349 4.128495 2.693833 4.818285 4.121001 4.923336 2.174406 6.206329 4.625008 3.440028 5.091518 6.395969 1.094977 6.840944 6.400947 2.227783 6.910138 5.561771 3.786219 5.037775 6.795104 6.795611 7.022437 0.000000 9.123585 3.858983 4.512138 3.274265 5.542893 5.202770 4.872496 2.148287 6.914958 4.167991 2.831396 6.346877 6.335845 1.100377 7.769308 7.555335 3.678350 7.429140 4.891415 2.769353 6.452096 6.734045 6.963376 6.737062 1.763609 0.000000 9.120885 3.856127 4.510883 3.272626 5.540778 5.199883 4.872344 2.148220 6.912822 4.169039 2.833023 6.343519 6.335707 1.100381 7.766596 7.552097 3.675124 7.427473 4.893111 2.772486 6.448394 6.963212 6.733485 6.737381 1.763706 1.771345 0.000000 2.520438 4.689225 5.327570 5.675193 3.909005 3.395172 6.518331 7.067807 3.442760 7.725235 7.953523 2.167275 6.740829 7.788775 2.161342 1.088179 5.045573 4.329717 8.659735 9.014955 2.516990 6.425258 6.423841 7.829602 7.256121 8.488825 8.485349 0.000000 0.986367 5.976084 5.096262 6.207134 3.887226 4.626907 5.622661 7.528675 2.507111 7.018245 7.839162 4.382294 5.037451 8.741970 1.973033 3.204343 6.782746 2.368613 7.625403 8.910636 5.332330 4.528712 4.527266 5.938470 8.635634 9.400595 9.398244 3.497876 0.000000 1.0310359 0.3817107 0.2795526 -9.90573 -9.90461 -9.90361 -9.90257 -9.89815 -9.89653 -9.89562 -9.89326 -9.88976 -9.88496 -9.88427 -0.97023 -0.89041 -0.77373 -0.76981 -0.72217 -0.69772 -0.66658 -0.65343 -0.65323 -0.59387 -0.58328 -0.54881 -0.54653 -0.51343 -0.49040 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0.91463 0.94313 0.79401 0.01280 0.17122 0.25819 1.17415 0.81425 0.72254 0.73707 0.93248 0.89503 0.92373 0.26293 0.18312 0.22411 1.17415 0.81428 0.72377 0.71326 0.92289 0.89522 0.93262 0.22469 0.17215 0.23804 1.17440 0.81393 0.77174 0.31435 0.81806 0.90808 0.82579 0.00576 -0.10448 0.19994 1.17431 0.81410 0.74825 0.55279 0.94616 0.90011 0.79637 0.11635 0.06160 0.24893 0.50185 0.20539 0.51989 0.23578 0.52104 0.24831 0.51951 0.25344 0.51903 0.24170 0.51182 0.25750 0.51183 0.25751 0.51406 0.24765 0.51847 0.28087 0.51002 0.25015 0.51001 0.25009 0.51341 0.23191 0.48672 0.16307 -1.5013 0.4914 -0.0001 1.5797 -94.5309 -72.9727 -99.6849 -6.5143 -0.0012 0.0025 -5.4681 16.0902 -10.6221 -6.5143 -0.0012 0.0025 -52.6615 11.9118 0.0184 23.3845 -4.5779 -0.0071 3.9706 1.2119 0.0060 0.0037 -3619.9638 -1295.3410 -120.4115 -7.9002 -0.3110 -3.0385 -0.0714 -0.3865 -0.0625 -682.0074 -650.8143 -276.6572 0.0097 -0.0852 -4.8403 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 0 198.15589999999992 AuxInfo=1/0/N:13,14,10,11,16,12,9,7,8,15,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ONC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s5;s7;s8s10;s6;s7;s8;s1s9;s12s15;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.593546 0.000000 5.114826 2.307803 0.000000 6.054072 1.404439 1.441293 0.000000 3.752492 2.306628 1.461373 2.329893 0.000000 4.201950 1.405866 2.329398 2.295585 1.437974 0.000000 5.867946 3.648928 1.423888 2.479136 2.650052 3.738756 0.000000 7.441518 2.541463 2.512878 1.416818 3.693203 3.677382 2.923414 0.000000 2.477350 3.637768 2.654531 3.737791 1.419885 2.460594 3.430303 5.068145 0.000000 7.260663 4.173231 2.421692 2.787008 3.850467 4.672596 1.413021 2.482675 4.802074 0.000000 7.928715 3.749450 2.816452 2.395349 4.245007 4.645863 2.478258 1.412913 5.459099 1.421711 0.000000 3.703355 2.547095 3.681529 3.675145 2.493335 1.410797 5.053351 5.016659 2.874192 6.065785 6.048090 0.000000 5.529166 4.870816 2.568125 3.883586 3.232869 4.594849 1.516225 4.439508 3.382615 2.551023 3.868291 5.718005 0.000000 8.556554 3.120735 3.916756 2.579209 4.891615 4.490251 4.443341 1.519997 6.308318 3.878250 2.559663 5.648117 5.959335 0.000000 1.410898 4.182736 3.866230 4.686840 2.437198 2.793800 4.807179 6.089561 1.411803 6.148090 6.675369 2.455253 4.777560 7.160349 0.000000 2.397801 3.772510 4.271171 4.671433 2.841786 2.418989 5.477761 6.076984 2.474286 6.685549 6.930073 1.407961 5.780569 6.890526 1.422122 0.000000 6.319807 1.016585 3.288974 2.159389 3.285563 2.156120 4.573912 2.890645 4.556831 4.923085 4.254576 2.896692 5.857082 2.945793 4.924066 4.266351 0.000000 2.737393 4.501446 3.004740 4.317851 2.194854 3.464888 3.317895 5.517256 1.095888 4.730235 5.639199 3.969930 2.792376 6.884393 2.180314 3.463921 5.472804 0.000000 7.979702 5.269064 3.419405 3.883060 4.788469 5.719439 2.168793 3.460034 5.579858 1.096403 2.176279 7.096789 2.749441 4.735700 6.969461 7.628702 6.013525 5.327085 0.000000 9.024279 4.680484 3.913658 3.396936 5.341061 5.682659 3.457729 2.166142 6.552614 2.176626 1.097566 7.071785 4.727341 2.755378 7.772649 8.002495 5.044895 6.698472 2.485434 0.000000 4.573802 2.880662 4.518490 4.209837 3.490343 2.192194 5.930930 5.420366 3.969680 6.814550 6.601673 1.095502 6.721429 5.771878 3.449543 2.176594 2.838965 5.065378 7.881015 7.559086 0.000000 5.068543 5.078042 2.899465 4.255737 3.240150 4.622538 2.180778 4.958462 3.125038 3.287432 4.520800 5.612426 1.107605 6.455051 4.438545 5.524460 6.073461 2.431121 3.521204 5.407581 6.644987 0.000000 5.067851 5.077674 2.899190 4.255549 3.239607 4.622020 2.180779 4.958483 3.124363 3.287687 4.521008 5.611816 1.107599 6.455032 4.437844 5.523775 6.073127 2.430480 3.521627 5.407898 6.644395 1.783032 0.000000 6.535271 5.778706 3.480310 4.653084 4.309982 5.636633 2.173959 4.936582 4.473403 2.650627 4.070996 6.801824 1.103658 6.426377 5.857543 6.883559 6.730945 3.806508 2.384355 4.730538 7.788541 1.784880 1.784875 0.000000 8.314588 2.722675 4.163793 2.724135 4.840489 4.125480 4.986113 2.200073 6.247829 4.682046 3.488411 5.090709 6.482561 1.104840 6.903705 6.424628 2.216907 6.971441 5.632040 3.831346 5.032744 6.892449 6.893108 7.088212 0.000000 9.242143 3.882824 4.561658 3.310136 5.585239 5.224504 4.949189 2.180146 6.982923 4.235021 2.885532 6.366752 6.437085 1.106248 7.857166 7.601843 3.680021 7.517693 4.972629 2.816447 6.467677 6.846263 7.073876 6.813936 1.777206 0.000000 9.239086 3.879411 4.560279 3.308268 5.582800 5.221102 4.949199 2.180221 6.980483 4.236511 2.887752 6.362795 6.437107 1.106270 7.854056 7.598092 3.676029 7.515835 4.974902 2.820537 6.463295 7.073928 6.845577 6.814645 1.777260 1.779820 0.000000 2.569554 4.711221 5.364367 5.710802 3.934836 3.425409 6.565556 7.102617 3.446228 7.779449 8.002907 2.186854 6.808313 7.826405 2.166413 1.093913 5.068268 4.340307 8.720072 9.068122 2.529616 6.502695 6.501994 7.907442 7.273391 8.530546 8.526532 0.000000 0.988163 6.021975 5.155758 6.270443 3.942700 4.685523 5.678757 7.603021 2.536363 7.091534 7.917325 4.434784 5.095596 8.833005 1.987678 3.241858 6.840610 2.374166 7.698689 8.997666 5.387884 4.586588 4.585942 6.022353 8.708753 9.498404 9.495770 3.542400 0.000000 1.0088477 0.3743080 0.2739599 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= 182 182 182 182 182 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 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= 6924 LenP2D= 23402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.96D-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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -670.119535495372 -670.209446845427 -0.089911350055 -670.362332204013 -0.152885358586 -670.079497664970 0.282834539043 -670.372313272712 -0.292815607742 -670.402935985381 -0.030622712670 -670.403248419196 -0.000312433815 -670.403265715391 -0.000017296195 -670.403268972921 -0.000003257530 -670.403323220281 -0.000054247361 -670.403323391496 -0.000000171215 -670.403323464426 -0.000000072930 -670.403323556427 -0.000000092001 -670.403323567971 -0.000000011544 -670.403323568499 -0.000000000529 -670.403323568544 -0.000000000045 -670.403323568550 -0.000000000006 -670.403323569 17 6.676362871207e+02 -3.604304306229e+03 1.244251341860e+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= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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. -5.90675058e-01 1.93333230e-01 -2.30917573e-05 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023230857 -0.014150537 0.000003706 0.007634246 -0.024593952 -0.000000519 0.000200628 0.011533760 0.000006143 -0.000313471 0.001507199 -0.000000313 -0.012862240 0.011738670 -0.000000443 -0.012414502 0.001332422 -0.000006902 0.001580147 -0.004042368 -0.000002307 0.011298325 0.005450254 -0.000010838 0.002941217 0.001659064 0.000001946 -0.007135708 -0.001809129 0.000005493 -0.007297038 -0.007001998 -0.000009218 -0.008582043 0.007822688 0.000005502 0.004967143 -0.009678038 0.000001778 -0.007487266 0.008910086 0.000005315 0.002333320 0.004152733 0.000002772 0.003807201 -0.002962643 -0.000003066 -0.002933126 0.014798424 0.000003371 0.001600582 -0.007848477 -0.000002629 -0.001976410 -0.005659627 0.000000648 -0.004633504 0.001411829 -0.000003151 0.000896925 0.005853353 -0.000001245 0.003598700 -0.001367736 -0.003183765 0.003593816 -0.001366656 0.003180262 -0.003809012 -0.001510501 0.000000037 0.003802121 0.004832915 -0.000011149 -0.002704178 0.001153854 -0.002593578 -0.002695502 0.001179378 0.002612801 0.003467627 0.000040106 -0.000000638 -0.000108855 -0.001385073 -0.000000011 0.024593952 0.006169792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -670.408692098179 -670.408754996618 -0.000062898439 -670.408741296654 0.000013699965 -670.408760811550 -0.000019514896 -670.408843480292 -0.000082668742 -670.408843201583 0.000000278709 -670.408843777150 -0.000000575568 -670.408843829117 -0.000000051967 -670.408843847965 -0.000000018847 -670.408843848162 -0.000000000197 -670.408843848215 -0.000000000052 -670.408843848198 0.000000000016 -670.408843848 12 6.670092736182e+02 -3.585123925066e+03 1.235009029722e+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= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783117 -14.035510 -9.958399 -9.938087 -9.937643 -9.911048 -9.909689 -9.909227 -9.908153 -9.904016 -9.901765 -9.900634 -9.899587 -9.895852 -9.890320 -9.890063 -0.960036 -0.893968 -0.769127 -0.764876 -0.717440 -0.693704 -0.664906 -0.651861 -0.649956 -0.594038 -0.581102 -0.546950 -0.543222 -0.512624 -0.487476 -0.469823 -0.451597 -0.426330 -0.412667 -0.397395 -0.391165 -0.388885 -0.372829 -0.369590 -0.362284 -0.359938 -0.355527 -0.352874 -0.337150 -0.331975 -0.316567 -0.307064 -0.299083 -0.288523 -0.286171 -0.262757 -0.243530 -0.204760 -0.188296 -0.165198 -0.054592 -0.020638 -0.000046 0.008852 0.035758 0.048900 0.079283 0.101454 0.102079 0.107723 0.116941 0.125948 0.133390 0.136434 0.145639 0.150080 0.154749 0.161042 0.174150 0.178097 0.182527 0.188613 0.189808 0.201363 0.218229 0.228812 0.233522 0.241539 0.242381 0.250086 0.252886 0.266777 0.274612 0.281881 0.287353 0.295058 0.310920 0.315036 0.338764 0.339992 0.342493 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-0.00144 -0.00491 -0.00600 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13231 0.85945 0.94768 0.90047 1.11370 1.01586 1.32466 0.38263 0.22375 0.53918 1.15907 0.83117 0.81809 0.74286 0.96335 0.98851 1.18105 0.14878 0.16536 0.47357 1.17426 0.81379 0.74333 0.48072 0.89331 0.91340 0.82873 -0.12408 -0.02903 0.23599 1.17434 0.81378 0.75774 0.36031 0.91382 0.85276 0.82047 -0.02319 0.09261 0.21701 1.17429 0.81379 0.74615 0.46372 0.91640 0.89952 0.81000 -0.13287 -0.11668 0.22375 1.17431 0.81391 0.75698 0.33176 0.85641 0.90787 0.83168 -0.05145 -0.01347 0.20942 1.17438 0.81391 0.75255 0.41350 0.91863 0.89676 0.76618 -0.13698 -0.17663 0.20172 1.17432 0.81401 0.74705 0.39037 0.89601 0.90396 0.80334 -0.16317 -0.13641 0.22238 1.17427 0.81402 0.73640 0.58205 0.90036 0.92765 0.81950 0.07673 0.21203 0.28797 1.17437 0.81406 0.74748 0.55084 0.91146 0.92169 0.78632 0.10723 0.19783 0.27100 1.17438 0.81405 0.74917 0.57080 0.93008 0.91092 0.77093 0.16893 0.01163 0.25507 1.17432 0.81414 0.74392 0.53598 0.90472 0.93540 0.79428 0.01772 0.16833 0.26218 1.17419 0.81428 0.72155 0.74295 0.92734 0.88379 0.92034 0.25969 0.18145 0.22696 1.17419 0.81431 0.72231 0.72438 0.91663 0.88298 0.92956 0.22535 0.17314 0.23864 1.17444 0.81398 0.76854 0.33877 0.80689 0.89967 0.82299 0.00719 -0.09361 0.20615 1.17434 0.81413 0.74827 0.56217 0.93992 0.89526 0.78945 0.11071 0.05932 0.25266 0.49415 0.20789 0.51522 0.25244 0.51684 0.25904 0.51610 0.26150 0.51492 0.25163 0.50858 0.26184 0.50858 0.26184 0.51158 0.25505 0.51450 0.28751 0.50761 0.25266 0.50760 0.25260 0.51127 0.24007 0.48663 0.16392 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.439676 -0.471812 0.069592 0.020337 0.201923 0.182577 0.375988 0.348143 -0.530988 -0.482266 -0.355958 -0.350981 -0.852538 -0.801497 0.254987 -0.346241 0.297966 0.232334 0.224116 0.222401 0.233444 0.229586 0.229578 0.233368 0.197981 0.239732 0.239799 0.248658 0.349445 0.00000 -6.84905852e-01 2.37020219e-01 -1.13139050e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7409 0.6024 0.0000 1.8422 -95.3063 -72.6494 -100.2056 -6.5900 -0.0011 0.0034 -5.9192 16.7377 -10.8185 -6.5900 -0.0011 0.0034 -60.3680 12.1584 0.0148 22.3252 -2.8397 -0.0151 3.6909 1.4836 0.0059 0.0004 -3714.9810 -1325.0012 -121.6883 -4.8598 -0.2853 -1.5462 -0.0693 -0.3973 -0.0753 -692.9660 -666.1630 -283.0576 0.0117 -0.0971 -4.2241 0 -670.4088438 8.54E-9 4.034E-4 -4.4007814,12.4440535,-8.0432721,-4.8994667,-0.0008443,0.0025092 C01 [X(C14H13N1O1)] -0.6849059 0.2370202 -0.0000113 @ 0.001599925 -0.000441775 0.000000195 0.000617732 0.000199481 -0.000003098 -0.000096440 -0.000197953 0.000000204 -0.000795273 0.000025483 0.000005561 0.000584080 -0.000529809 -0.000000508 -0.000419815 0.000473795 0.000001614 0.000503584 0.000334067 0.000000237 0.000487227 0.000052741 -0.000003367 0.000068570 0.000070642 -0.000000962 -0.000320121 0.000640884 0.000001907 0.000089536 -0.000639306 -0.000004727 -0.000170785 0.000057635 -0.000000656 0.000106708 -0.000641030 -0.000001145 -0.000512978 0.000464667 0.000001341 -0.001852438 0.001458297 -0.000000055 0.000032573 -0.000589712 0.000000027 -0.000093676 -0.000276545 0.000002536 -0.000006625 0.000065460 0.000000580 0.000085934 -0.000007498 -0.000000208 0.000090899 0.000089669 -0.000000501 0.000136801 -0.000171190 -0.000000098 -0.000107803 0.000142997 0.000123655 -0.000108813 0.000142582 -0.000121672 0.000017910 0.000233990 -0.000001134 -0.000017416 -0.000195154 -0.000004896 0.000178540 -0.000136533 0.000100175 0.000182956 -0.000132192 -0.000094945 -0.000144164 0.000114264 -0.000000054 -0.000136626 -0.000607958 -0.000000007 198.15589999999992 AuxInfo=1/0/N:13,14,10,11,16,12,9,7,8,15,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ONC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s5;s7;s8s10;s6;s7;s8;s1s9;s12s15;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000194331 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:13,14,10,11,16,12,9,7,8,15,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ONC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s5;s7;s8s10;s6;s7;s8;s1s9;s12s15;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24628.inp" -scrdir="/scratch/" chk=000194331-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000194331 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 14 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 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| 0.001887 0.000409 0.008158 0.002631 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.343313e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1012.6967871955 186 436 186 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 198.15589999999992 AuxInfo=1/0/N:13,14,10,11,16,12,9,7,8,15,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ONC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s5;s7;s8s10;s6;s7;s8;s1s9;s12s15;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.593546 0.000000 5.114825 2.307803 0.000000 6.054072 1.404438 1.441294 0.000000 3.752492 2.306628 1.461373 2.329893 0.000000 4.201950 1.405867 2.329398 2.295585 1.437974 0.000000 5.867946 3.648928 1.423887 2.479136 2.650052 3.738756 0.000000 7.441518 2.541462 2.512879 1.416819 3.693203 3.677382 2.923414 0.000000 2.477350 3.637767 2.654530 3.737791 1.419885 2.460593 3.430303 5.068145 0.000000 7.260663 4.173230 2.421692 2.787009 3.850467 4.672597 1.413021 2.482675 4.802075 0.000000 7.928714 3.749449 2.816452 2.395349 4.245007 4.645862 2.478258 1.412913 5.459099 1.421711 0.000000 3.703355 2.547095 3.681529 3.675144 2.493335 1.410797 5.053350 5.016659 2.874191 6.065784 6.048089 0.000000 5.529166 4.870816 2.568125 3.883586 3.232869 4.594849 1.516226 4.439509 3.382615 2.551024 3.868292 5.718004 0.000000 8.556554 3.120734 3.916756 2.579208 4.891615 4.490251 4.443341 1.519996 6.308317 3.878250 2.559662 5.648117 5.959335 0.000000 1.410898 4.182736 3.866230 4.686840 2.437198 2.793800 4.807179 6.089562 1.411803 6.148090 6.675368 2.455253 4.777560 7.160349 0.000000 2.397801 3.772510 4.271171 4.671433 2.841786 2.418989 5.477762 6.076985 2.474286 6.685549 6.930072 1.407961 5.780569 6.890526 1.422122 0.000000 6.319807 1.016585 3.288974 2.159389 3.285564 2.156120 4.573912 2.890645 4.556831 4.923085 4.254576 2.896692 5.857083 2.945793 4.924066 4.266350 0.000000 2.737392 4.501445 3.004739 4.317850 2.194853 3.464888 3.317895 5.517256 1.095888 4.730236 5.639199 3.969930 2.792377 6.884392 2.180314 3.463921 5.472804 0.000000 7.979702 5.269064 3.419405 3.883060 4.788469 5.719439 2.168793 3.460034 5.579859 1.096403 2.176279 7.096788 2.749442 4.735699 6.969461 7.628702 6.013525 5.327086 0.000000 9.024278 4.680483 3.913658 3.396936 5.341060 5.682659 3.457729 2.166141 6.552614 2.176625 1.097566 7.071784 4.727342 2.755378 7.772648 8.002494 5.044895 6.698471 2.485434 0.000000 4.573802 2.880663 4.518490 4.209836 3.490344 2.192194 5.930930 5.420366 3.969680 6.814550 6.601673 1.095502 6.721429 5.771878 3.449543 2.176593 2.838965 5.065377 7.881015 7.559086 0.000000 5.068542 5.078041 2.899464 4.255737 3.240150 4.622537 2.180778 4.958463 3.125038 3.287432 4.520800 5.612425 1.107605 6.455050 4.438544 5.524460 6.073461 2.431121 3.521204 5.407581 6.644986 0.000000 5.067850 5.077673 2.899189 4.255549 3.239606 4.622020 2.180779 4.958484 3.124363 3.287688 4.521008 5.611815 1.107599 6.455031 4.437844 5.523775 6.073127 2.430480 3.521628 5.407898 6.644395 1.783031 0.000000 6.535271 5.778705 3.480309 4.653085 4.309982 5.636633 2.173959 4.936582 4.473403 2.650628 4.070996 6.801824 1.103658 6.426377 5.857543 6.883560 6.730946 3.806508 2.384356 4.730538 7.788541 1.784879 1.784876 0.000000 8.314588 2.722674 4.163793 2.724135 4.840489 4.125480 4.986113 2.200073 6.247828 4.682046 3.488411 5.090709 6.482561 1.104841 6.903704 6.424627 2.216907 6.971440 5.632040 3.831346 5.032744 6.892449 6.893108 7.088212 0.000000 9.242143 3.882824 4.561659 3.310136 5.585240 5.224505 4.949189 2.180146 6.982923 4.235020 2.885532 6.366753 6.437086 1.106249 7.857166 7.601843 3.680022 7.517693 4.972628 2.816447 6.467677 6.846263 7.073876 6.813936 1.777207 0.000000 9.239086 3.879411 4.560280 3.308268 5.582800 5.221102 4.949198 2.180221 6.980483 4.236511 2.887751 6.362795 6.437108 1.106271 7.854056 7.598092 3.676029 7.515835 4.974902 2.820537 6.463296 7.073928 6.845577 6.814645 1.777261 1.779820 0.000000 2.569555 4.711221 5.364367 5.710801 3.934836 3.425408 6.565555 7.102616 3.446227 7.779448 8.002906 2.186854 6.808313 7.826404 2.166413 1.093913 5.068268 4.340306 8.720072 9.068121 2.529615 6.502695 6.501993 7.907442 7.273390 8.530546 8.526531 0.000000 0.988163 6.021975 5.155758 6.270443 3.942701 4.685523 5.678758 7.603021 2.536363 7.091534 7.917325 4.434785 5.095595 8.833005 1.987678 3.241859 6.840610 2.374165 7.698690 8.997666 5.387884 4.586588 4.585941 6.022353 8.708753 9.498404 9.495770 3.542400 0.000000 C14H13NO 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 0 198.15589999999992 AuxInfo=1/0/N:13,14,10,11,16,12,9,7,8,15,5,6,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29ONC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s5;s7;s8s10;s6;s7;s8;s1s9;s12s15;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0088477 0.3743081 0.2739599 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= 6924 LenP2D= 23402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.96D-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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -670.144495268908 -670.228336031596 -0.083840762688 -670.373468723375 -0.145132691779 -670.382161592884 -0.008692869509 -670.407444286675 -0.025282693791 -670.408761687947 -0.001317401273 -670.408793845635 -0.000032157688 -670.408809673601 -0.000015827965 -670.408839186681 -0.000029513081 -670.408838246122 0.000000940560 -670.408839745289 -0.000001499167 -670.408839776953 -0.000000031665 -670.408839795079 -0.000000018126 -670.408839795893 -0.000000000814 -670.408839795958 -0.000000000065 -670.408839795955 0.000000000003 -670.408839796 16 6.670092527269e+02 -3.585123899522e+03 1.235009019804e+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= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510261. 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= 8.09D-15 1.11D-09 XBig12= 6.85D+02 1.78D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.09D-15 1.11D-09 XBig12= 1.08D+02 1.54D+00. 87 vectors produced by pass 2 Test12= 8.09D-15 1.11D-09 XBig12= 7.00D-01 1.04D-01. 87 vectors produced by pass 3 Test12= 8.09D-15 1.11D-09 XBig12= 3.36D-04 1.56D-03. 63 vectors produced by pass 4 Test12= 8.09D-15 1.11D-09 XBig12= 5.45D-08 1.99D-05. 12 vectors produced by pass 5 Test12= 8.09D-15 1.11D-09 XBig12= 4.60D-12 2.35D-07. 2 vectors produced by pass 6 Test12= 8.09D-15 1.11D-09 XBig12= 1.79D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 425 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.386 7.189 181.640 0.001 -0.005 72.907 505.252 22.065 382.222 0.001 -0.012 113.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1548S 2017-10-21T05:30:07.000+02:00 -18.78312 -14.03551 -9.95840 -9.93808 -9.93765 -9.91105 -9.90968 -9.90923 -9.90815 -9.90402 -9.90177 -9.90063 -9.89959 -9.89586 -9.89032 -9.89006 -0.96003 -0.89397 -0.76913 -0.76487 -0.71744 -0.69370 -0.66490 -0.65186 -0.64996 -0.59404 -0.58110 -0.54695 -0.54322 -0.51263 -0.48748 -0.46982 -0.45160 -0.42633 -0.41267 -0.39740 -0.39116 -0.38888 -0.37283 -0.36959 -0.36228 -0.35994 -0.35553 -0.35287 -0.33715 -0.33198 -0.31657 -0.30706 -0.29908 -0.28853 -0.28617 -0.26276 -0.24353 -0.20476 -0.18829 -0.16520 -0.05459 -0.02064 -0.00005 0.00885 0.03576 0.04890 0.07928 0.10145 0.10208 0.10772 0.11694 0.12595 0.13339 0.13644 0.14564 0.15008 0.15475 0.16104 0.17415 0.17810 0.18253 0.18862 0.18981 0.20137 0.21823 0.22881 0.23351 0.24154 0.24238 0.25009 0.25290 0.26678 0.27461 0.28187 0.28736 0.29506 0.31093 0.31503 0.33875 0.33999 0.34250 0.34576 0.36602 0.37086 0.37453 0.37753 0.37831 0.38381 0.39471 0.40046 0.40285 0.40825 0.41404 0.42654 0.42942 0.42989 0.44335 0.44437 0.46071 0.46518 0.48276 0.50295 0.51875 0.53300 0.53403 0.55048 0.58520 0.58916 0.60163 0.60308 0.62535 0.64061 0.64451 0.66103 0.68024 0.70890 0.71332 0.72112 0.73918 0.77723 0.79921 0.83275 0.84066 0.85908 0.87840 0.89639 0.92683 0.93899 0.95597 0.97419 0.97914 1.00399 1.02232 1.02947 1.05474 1.06364 1.08437 1.08862 1.10470 1.11672 1.13617 1.16784 1.18036 1.19358 1.20257 1.22616 1.25277 1.27207 1.30596 1.39005 1.42799 1.44150 1.50528 1.74172 22.28341 22.46284 22.55769 22.58240 22.59015 22.61190 22.62930 22.64507 22.67942 22.70238 22.71811 22.74966 22.80326 22.82903 31.53158 41.53035 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.439684 -0.471913 0.069548 0.020429 0.201886 0.182705 0.375941 0.348088 -0.530942 -0.482281 -0.355974 -0.350964 -0.852489 -0.801433 0.255013 -0.346274 0.297965 0.232321 0.224103 0.222408 0.233436 0.229572 0.229564 0.233362 0.197985 0.239728 0.239795 0.248659 0.349444 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 N C C C C C C C C C C C C C C -0.090240 -0.173948 0.069548 0.020429 0.201886 0.182705 0.375941 0.348088 -0.298621 -0.258178 -0.133566 -0.117528 -0.159991 -0.123924 0.255013 -0.097615 0.00000 6.97549100e-01 -1.97119282e-01 9.10498182e-05 2.56386300e+02 7.18932803e+00 1.81639551e+02 1.31997410e-03 -5.29447573e-03 7.29073726e+01 -145.7121 -2.0525 -0.0005 0.0004 0.0007 1.6755 8.0243 71.8646 116.6105 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 -145.7117 71.8513 116.6034 128.6547 155.0222 195.8623 214.4066 259.5700 291.5227 299.5096 310.4296 326.8096 378.8290 387.0031 422.9825 428.1344 455.4149 456.3574 531.1809 546.8836 557.9021 584.1713 607.4857 616.4224 683.1333 730.9587 737.5839 780.4999 801.6237 807.1144 810.0253 832.7273 846.0382 930.2378 931.6825 935.6136 956.6661 999.1134 1035.4214 1039.1192 1043.8508 1104.8016 1113.8309 1138.9787 1170.1113 1206.0237 1222.7140 1254.2249 1261.3258 1288.6540 1316.7173 1344.4483 1370.1683 1396.2634 1403.5252 1414.9636 1432.8742 1464.4748 1467.8541 1472.5727 1473.0916 1478.3364 1487.9682 1520.2928 1597.4244 1601.6865 1623.4227 1635.2032 2963.6673 2975.5243 3036.9263 3053.8659 3069.4788 3078.8185 3112.5043 3135.3146 3138.0149 3138.5089 3172.3831 3595.4437 3618.8526 1.0191 4.9513 3.6813 2.9710 4.3453 3.6890 1.1535 2.9369 3.6480 4.6945 1.1169 3.5140 6.2706 5.1388 4.2448 2.6243 5.3179 1.1855 5.2204 3.1928 3.5280 3.7484 6.2329 3.6853 6.5762 4.9690 4.3391 4.1210 6.4958 1.5351 1.2432 5.2638 1.6897 1.3365 1.3311 2.2011 2.5313 1.8380 1.4958 2.2569 1.5356 1.8229 1.4766 1.4159 2.0258 1.8357 1.8472 2.2225 1.7266 2.5424 3.0860 2.4866 3.4875 1.2935 1.3054 4.4988 3.8415 2.8643 1.0443 2.3285 1.0466 1.2619 1.3160 3.7916 7.8937 6.4932 6.3191 7.9059 1.0378 1.0371 1.0974 1.0982 1.0977 1.0974 1.0871 1.0898 1.0910 1.0955 1.0953 1.0660 1.0796 0.0127 0.0151 0.0295 0.0290 0.0615 0.0834 0.0312 0.1166 0.1827 0.2481 0.0634 0.2211 0.5302 0.4535 0.4475 0.2834 0.6498 0.1455 0.8678 0.5626 0.6470 0.7537 1.3552 0.8251 1.8082 1.5642 1.3908 1.4791 2.4594 0.5892 0.4806 2.1506 0.7126 0.6814 0.6808 1.1352 1.3649 1.0810 0.9448 1.4358 0.9858 1.3109 1.0793 1.0822 1.6342 1.5732 1.6271 2.0599 1.6184 2.4876 3.1523 2.6482 3.8575 1.4857 1.5151 5.3069 4.6470 3.6194 1.3256 2.9749 1.3381 1.6249 1.7167 5.1633 11.8678 9.8144 9.8123 12.4551 5.3707 5.4099 5.9630 6.0344 6.0935 6.1290 6.2051 6.3121 6.3295 6.3581 6.4947 8.1193 8.3299 0.4305 0.4309 0.1003 2.0224 0.3357 0.1664 1.0761 0.1632 6.0561 5.3287 137.3149 1.3571 0.0000 8.2509 5.3770 2.4806 3.6758 94.7638 4.7560 30.4683 5.0300 1.5541 4.2561 2.8216 2.3321 3.0909 0.7134 0.0073 23.4173 40.0315 49.4670 0.2248 22.6428 0.1247 0.1170 6.6349 8.7364 2.6313 5.6479 11.6600 9.6433 5.9205 112.7611 197.8594 3.3058 9.9434 41.1662 2.0093 2.3913 10.8840 2.5229 64.6675 13.7807 16.4102 6.0762 11.0687 9.9817 131.4222 10.9770 32.0627 14.3428 31.8928 42.5237 29.3898 10.7931 24.8861 6.2577 18.8695 33.0330 44.6965 21.7587 19.0608 26.7093 29.0365 13.7229 16.4718 11.0743 32.6683 8.4504 34.2405 42.7514 8 7 6 6 6 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 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