Gaussian 09 GINC-KIMIK2077 CBGUSER 000130232 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.19869999999986 0 1 AuxInfo=1/0/N:18,16,15,13,12,14,11,17,10,20,8,7,6,9,5,19,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:29O1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s7s10;s6;s8s12;s6;s7;s8;s9s14;s15s16;s1s9;s2s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11416.inp" -scrdir="/scratch/" chk=000130232.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000130232 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 12 12 12 12 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R32 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 19 19 20 4 5 6 7 8 9 10 12 14 11 15 13 16 17 19 11 21 22 13 23 24 17 25 18 26 18 27 28 29 20 1.2354 1.1605 1.417 1.4145 1.4144 1.4144 1.4144 1.4025 1.4014 1.4014 1.4025 1.4013 1.4025 1.4015 1.4025 1.3939 1.4603 1.3963 1.0874 1.0881 1.3962 1.0882 1.0882 1.3938 1.088 1.3938 1.0879 1.3939 1.088 1.0874 1.0863 1.4554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 7 3 3 9 3 3 12 4 4 11 4 4 13 5 5 17 5 5 11 7 7 10 6 6 13 8 8 12 6 6 17 7 7 18 8 8 18 9 9 14 15 15 16 1 1 9 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 6 7 8 8 9 10 10 12 14 14 11 15 15 13 16 16 17 19 19 11 21 21 10 22 22 13 23 23 12 24 24 17 25 25 18 26 26 18 27 27 14 28 28 16 29 29 9 20 20 119.9843 119.9909 120.0249 119.9868 119.9821 120.0311 119.3051 119.2227 121.4722 119.2268 119.302 121.4712 119.233 119.2983 121.4687 119.2291 119.3034 121.4675 120.5807 122.5505 116.8688 120.7935 121.7079 117.4985 120.7797 120.513 118.7072 120.7855 120.5297 118.6848 120.7856 120.5311 118.6833 120.5848 120.5861 118.8291 120.5844 120.602 118.8136 120.58 120.601 118.819 120.2025 120.7619 119.0356 120.2029 119.9016 119.8955 123.1244 117.1082 119.7674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 2 2 20 20 19 19 22 22 -1 -2 179.9027 estimate D2E/DX2|estimate D2E/DX2 179.827 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 D75 D76 D77 D78 D79 D80 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 10 10 3 3 9 9 3 3 14 14 3 3 12 12 4 4 15 15 4 4 11 11 4 4 16 16 4 4 13 13 5 5 19 19 5 5 17 17 5 5 21 21 6 6 23 23 6 6 25 25 7 7 26 26 8 8 27 27 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 7 8 7 8 9 10 9 10 12 14 12 14 11 15 11 15 13 16 13 16 17 19 17 19 11 21 11 21 13 23 13 23 17 25 17 25 10 22 10 22 18 26 18 26 12 24 12 24 18 27 18 27 14 28 14 28 1 20 1 20 7 22 7 22 8 24 8 24 9 28 9 28 16 29 16 29 15 29 15 29 -0.0028 179.9996 -179.9996 0.0028 -179.996 0.0007 0.0007 179.9974 -0.0036 -179.995 179.9996 0.0083 0.0028 179.9996 -179.9996 -0.0028 0.0004 -179.9993 -179.9972 0.0031 -0.0059 -179.9885 179.9974 0.0148 0.0015 179.8569 179.9981 -0.1465 0.0012 -179.9945 179.9924 -0.0034 -0.0123 179.9913 179.9966 0.0001 -0.0007 -179.9723 -179.9974 0.031 0.0024 -179.9996 179.9992 -0.0029 -0.0028 179.9989 179.9968 -0.0014 -0.0031 179.9981 179.9972 -0.0015 0.0021 -179.9475 179.9856 0.036 89.9267 -90.0171 -90.0565 89.9997 -0.0015 179.9706 -179.8628 0.1093 0.0021 -179.9997 179.9978 -0.0039 0.0072 179.9576 -179.9963 -0.0459 -0.0024 -180.0 179.9996 0.002 0.0027 -179.9997 -179.9985 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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= 9591 NPrTT= 50533 LenC2= 8655 LenP2D= 29330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.86D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00957 0.01676 0.01904 0.01923 0.01940 0.01966 0.01975 0.02006 0.02029 0.02053 0.02065 0.02089 0.02092 0.02096 0.02105 0.02106 0.02110 0.02116 0.02141 0.02144 0.02163 0.02172 0.02413 0.05841 0.07063 0.08080 0.15063 0.15855 0.15996 0.16000 0.16000 0.16001 0.16003 0.16041 0.16606 0.22143 0.22370 0.22569 0.22757 0.23435 0.23732 0.24000 0.24593 0.24723 0.24970 0.25056 0.25387 0.31807 0.34436 0.35022 0.35025 0.35038 0.35048 0.35052 0.35075 0.35232 0.35396 0.35923 0.36638 0.37167 0.38300 0.40458 0.40683 0.42137 0.43109 0.43934 0.44230 0.44520 0.44667 0.44964 0.45261 0.45533 0.45787 0.45841 0.46370 0.46510 0.46898 0.66579 0.73934 1.18266 RFO step: Lambda=-3.33363013D-09. 1 2 0.00055065 0.00000032 0.00000019 0.00000002 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 R32 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 A53 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 D75 D76 D77 D78 D79 D80 2.41057 2.26028 2.72141 2.74488 2.72882 2.72076 2.72834 2.73361 2.73519 2.72667 2.69076 2.72205 2.68715 2.72846 2.68722 2.70082 2.80645 2.61609 2.05917 2.07123 2.61507 2.07067 2.07144 2.63457 2.07005 2.66474 2.07108 2.66596 2.07142 2.06835 2.06894 2.79291 2.10516 2.07297 2.10505 2.10034 2.10376 2.07909 2.06518 2.04608 2.17192 2.09025 2.08061 2.11233 2.06233 2.09005 2.13081 2.07715 2.08519 2.12085 2.08300 2.22188 1.97830 2.12855 2.09323 2.06140 2.12390 2.07133 2.08796 2.11399 2.06459 2.10461 2.10825 2.07069 2.10424 2.10281 2.08187 2.09850 2.10584 2.07945 2.09790 2.10882 2.07830 2.09607 2.12972 2.04555 2.10791 2.09739 2.09313 2.09266 2.14210 2.00248 2.13859 3.28893 3.14051 0.00126 -3.14052 -3.13994 0.00146 3.14087 -0.00302 -0.00112 3.13817 -0.00130 3.13983 3.14068 -0.00137 0.00089 -3.14126 -3.14051 0.00052 -0.00055 3.14111 3.14085 -0.00067 0.00318 -3.13762 -3.13593 0.00645 0.00275 -3.13876 -3.14130 0.00038 0.00023 -3.14158 -3.14089 0.00048 0.00181 -3.14060 -3.14025 0.00053 -0.00123 3.14024 3.14094 -0.00078 -0.00013 3.14133 3.14087 -0.00085 -0.00055 -3.14149 3.14097 0.00003 0.00044 -3.14138 -3.14108 0.00028 -0.00286 3.13998 3.13805 -0.00230 -3.12368 0.02216 0.01867 -3.11868 -0.00064 3.14108 3.14086 -0.00060 0.00071 -3.14155 -3.14067 0.00027 0.00031 3.14062 -3.14046 -0.00016 -0.00011 -3.14151 -3.14157 0.00022 -0.00004 3.14135 -3.14141 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0.00012 0.00011 -0.00006 -0.00007 0.00009 0.00009 0.00013 0.00013 0.00006 0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00004 -0.00008 -0.00005 -0.00007 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00024 -0.00013 -0.00022 -0.00011 0.00091 0.00121 0.00088 0.00118 -0.00006 -0.00005 -0.00005 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00012 0.00001 0.00014 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 2.41058 2.26027 2.72141 2.74489 2.72880 2.72075 2.72833 2.73358 2.73521 2.72668 2.69076 2.72206 2.68713 2.72846 2.68722 2.70080 2.80650 2.61607 2.05917 2.07123 2.61507 2.07067 2.07144 2.63456 2.07005 2.66474 2.07108 2.66595 2.07142 2.06835 2.06894 2.79284 2.10517 2.07297 2.10504 2.10035 2.10376 2.07908 2.06518 2.04607 2.17194 2.09025 2.08061 2.11233 2.06232 2.09005 2.13082 2.07715 2.08519 2.12084 2.08302 2.22187 1.97830 2.12856 2.09321 2.06141 2.12390 2.07132 2.08797 2.11399 2.06459 2.10461 2.10825 2.07068 2.10425 2.10282 2.08186 2.09851 2.10584 2.07945 2.09790 2.10881 2.07829 2.09608 2.12970 2.04557 2.10791 2.09739 2.09313 2.09267 2.14207 2.00247 2.13864 3.28888 3.14047 0.00131 -3.14049 -3.13985 0.00153 3.14093 -0.00314 -0.00111 3.13801 -0.00143 3.13966 3.14059 -0.00150 0.00091 -3.14129 -3.14047 0.00051 -0.00053 3.14113 3.14086 -0.00067 0.00335 -3.13748 -3.13558 0.00678 0.00287 -3.13865 -3.14137 0.00031 0.00032 -3.14149 -3.14077 0.00061 0.00187 -3.14055 -3.14023 0.00053 -0.00124 3.14021 3.14097 -0.00076 -0.00012 3.14133 3.14084 -0.00089 -0.00062 -3.14154 3.14090 -0.00001 0.00044 -3.14138 -3.14109 0.00028 -0.00310 3.13985 3.13783 -0.00241 -3.12277 0.02337 0.01955 -3.11750 -0.00070 3.14103 3.14081 -0.00064 0.00073 -3.14156 -3.14065 0.00025 0.00044 3.14063 -3.14032 -0.00013 -0.00012 -3.14150 -3.14157 0.00024 -0.00004 3.14134 -3.14141 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.005083 0.000551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.153516e-09 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 R32 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 19 19 20 4 5 6 7 8 9 10 12 14 11 15 13 16 17 19 11 21 22 13 23 24 17 25 18 26 18 27 28 29 20 1.2756 1.1961 1.4401 1.4525 1.444 1.4398 1.4438 1.4466 1.4474 1.4429 1.4239 1.4404 1.422 1.4438 1.422 1.4292 1.4851 1.3844 1.0897 1.096 1.3838 1.0957 1.0962 1.3942 1.0954 1.4101 1.096 1.4108 1.0961 1.0945 1.0948 1.4779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 4 4 5 3 3 7 3 3 9 3 3 12 4 4 11 4 4 13 5 5 17 5 5 11 7 7 10 6 6 13 8 8 12 6 6 17 7 7 18 8 8 18 9 9 14 15 15 16 1 1 9 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 6 7 8 8 9 10 10 12 14 14 11 15 15 13 16 16 17 19 19 11 21 21 10 22 22 13 23 23 12 24 24 17 25 25 18 26 26 18 27 27 14 28 28 16 29 29 9 20 20 120.6171 118.7724 120.6105 120.3406 120.5365 119.1228 118.3259 117.232 124.4419 119.7623 119.21 121.0277 118.1626 119.7508 122.0865 119.0118 119.4727 121.5155 119.3472 127.3044 113.3484 121.9571 119.9334 118.1095 121.6903 118.6783 119.6314 121.1229 118.2921 120.585 120.794 118.6417 120.5643 120.4821 119.2826 120.2352 120.6557 119.1437 120.2006 120.8264 119.0777 120.0959 122.0239 117.2016 120.7744 120.1716 119.9277 119.9007 122.7333 114.7339 122.5324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 2 20 19 22 -1 188.4418 -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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 10 10 3 3 9 9 3 3 14 14 3 3 12 12 4 4 15 15 4 4 11 11 4 4 16 16 4 4 13 13 5 5 19 19 5 5 17 17 5 5 21 21 6 6 23 23 6 6 25 25 7 7 26 26 8 8 27 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 7 8 7 8 9 10 9 10 12 14 12 14 11 15 11 15 13 16 13 16 17 19 17 19 11 21 11 21 13 23 13 23 17 25 17 25 10 22 10 22 18 26 18 26 12 24 12 24 18 27 18 27 14 28 14 28 1 20 1 20 7 22 7 22 8 24 8 24 9 28 9 28 16 29 16 29 15 29 15 0.0724 -179.9387 -179.9053 0.0835 179.9586 -0.1732 -0.064 179.8042 -0.0746 179.8991 179.9476 -0.0787 0.0513 -179.9811 -179.9377 0.0299 -0.0317 179.9725 179.9573 -0.0385 0.1822 -179.7724 -179.6757 0.3697 0.1573 -179.8376 -179.9834 0.0217 0.0133 -179.999 -179.9599 0.0278 0.1035 -179.943 -179.9231 0.0303 -0.0704 179.9223 179.9628 -0.0446 -0.0075 179.9848 179.9588 -0.0489 -0.0313 -179.9942 179.9644 0.0015 0.0251 -179.9879 -179.9706 0.0163 -0.1639 179.9076 179.7968 -0.1318 -178.9735 1.2697 1.0696 -178.6872 -0.0368 179.9706 179.9581 -0.0345 0.0404 -179.9974 -179.9469 0.0153 0.018 179.944 -179.935 -0.009 -0.0065 -179.9951 -179.9987 0.0126 -0.0025 179.9861 -179.9893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 AuxInfo=1/0/N:18,16,15,13,12,14,11,17,10,20,8,7,6,9,5,19,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:29O1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s7s10;s6;s8s12;s6;s7;s8;s9s14;s15s16;s1s9;s2s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.364839 0.000000 4.559687 5.532867 0.000000 5.664804 6.548114 1.417028 0.000000 3.288948 4.345705 1.414454 2.451941 0.000000 5.049166 6.008783 1.414384 2.451962 2.450152 0.000000 5.778426 6.586981 2.451909 1.414380 2.830827 3.743923 0.000000 6.933035 7.785146 2.451841 1.414370 3.743888 2.830827 2.450152 0.000000 2.372874 3.572011 2.430969 3.727655 1.402493 2.808643 4.233253 4.882805 0.000000 3.494140 4.417716 2.428984 2.806794 1.401377 3.723749 2.432260 4.221162 2.446033 0.000000 4.831487 5.621613 2.806964 2.428993 2.432482 4.221347 1.401313 3.723754 3.721893 1.396292 0.000000 6.427174 7.325228 2.428993 2.806964 3.723817 1.401398 4.221343 2.432428 4.209942 4.857932 5.054714 0.000000 7.241708 8.108322 2.806847 2.429072 4.221299 2.432363 3.723873 1.401471 5.058887 5.054589 4.858021 1.396245 0.000000 4.483983 5.453874 2.430890 3.727652 2.808552 1.402517 4.882793 4.233276 2.416665 4.209830 5.058902 2.446060 3.721817 0.000000 7.111234 7.844817 3.727582 2.430837 4.233272 4.882794 1.402512 2.808557 5.635632 3.721726 2.445952 5.058877 4.209931 6.131923 0.000000 8.065113 8.861499 3.727563 2.430878 4.882814 4.233258 2.808653 1.402497 6.131961 5.058772 4.209868 3.721826 2.446063 5.635641 2.416684 0.000000 3.204110 4.263361 2.804135 4.221163 2.428763 2.428819 5.078002 5.078016 1.393852 3.717678 4.861173 3.717725 4.861109 1.393833 6.444705 6.444725 0.000000 8.141638 8.887398 4.221075 2.804047 5.078016 5.078002 2.428819 2.428763 6.444718 4.861006 3.717628 4.861119 3.717735 6.444708 1.393844 1.393857 7.025210 0.000000 1.235410 2.615869 3.790858 4.962294 2.510672 4.267399 5.175704 6.220530 1.460328 2.920067 4.316359 5.668783 6.499132 3.725147 6.550845 7.393113 2.432128 7.533370 0.000000 2.298459 1.160504 4.661735 5.753990 3.409296 5.147085 5.860987 7.015713 2.522103 3.599964 4.916343 6.514663 7.324688 4.585533 7.183903 8.140915 3.324761 8.213278 1.455368 0.000000 2.998577 3.869133 3.428959 3.893442 2.179057 4.623566 3.397537 5.307749 2.718690 1.087441 2.129393 5.844093 6.124137 4.877793 4.573778 6.109126 4.106405 5.807441 2.602850 3.106376 0.000000 5.323804 5.997568 3.894859 3.421937 3.407090 5.309229 2.167041 4.612547 4.587096 2.143178 1.088120 6.121002 5.835883 6.115096 2.698386 4.861541 5.818303 4.086520 4.932018 5.396838 2.421075 0.000000 7.029426 7.899275 3.422119 3.894916 4.612835 2.167346 5.309282 3.406975 4.861911 5.835992 6.121129 1.088183 2.142944 2.698837 6.115060 4.586898 4.086954 5.818160 6.288543 7.112790 6.777147 7.193948 0.000000 8.299218 9.139305 3.894822 3.422215 5.309262 3.406917 4.612931 2.167447 6.115088 6.121026 5.836099 2.142948 1.088207 4.586899 4.861935 2.698859 5.818159 4.086998 7.563659 8.377910 7.196483 6.767096 2.440868 0.000000 5.271293 6.164922 3.423859 4.616248 3.896348 2.168802 5.859432 4.884157 3.393919 5.297691 6.124762 2.700171 4.091061 1.088003 7.045897 6.269765 2.142201 7.219137 4.574159 5.361924 5.946632 7.188881 2.495185 4.768534 0.000000 7.491355 8.155492 4.616279 3.423852 4.884323 5.859483 2.168904 3.896274 6.269937 4.091233 2.700308 6.124722 5.297712 7.045982 1.087928 3.393757 7.219274 2.141980 7.007026 7.557590 4.751874 2.495012 7.188826 5.930058 8.003586 0.000000 9.040730 9.826756 4.616223 3.423892 5.859486 4.884256 3.896394 2.168900 7.046001 6.124622 5.297674 4.091244 2.700359 6.269904 3.393814 1.087952 7.219258 2.142071 8.359365 9.114111 7.183471 5.929692 4.768740 2.495427 6.765358 4.276176 0.000000 3.242461 4.207671 3.891470 5.308489 3.417902 3.406183 6.142084 6.135560 2.162359 4.604749 5.835234 4.587453 5.821503 2.143956 7.518142 7.512890 1.087424 8.112527 2.635883 3.353628 4.815055 6.740871 4.770672 6.724211 2.446252 8.268329 8.259828 0.000000 9.152085 9.859046 5.307388 3.890360 6.137851 6.137815 3.411129 3.411045 7.514535 5.827343 4.595180 5.827407 4.595239 7.514510 2.152329 2.152277 8.111523 1.086313 8.568805 9.219089 6.719078 4.781134 6.731559 4.781565 8.262960 2.459750 2.459765 9.198839 0.000000 0.7176692 0.2581615 0.2040938 -9.93540 -9.92974 -9.92935 -9.92804 -9.92670 -9.92606 -9.92592 -9.92088 -9.92033 -9.91989 -9.91956 -9.91836 -9.91761 -9.91735 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4.129850 7.721648 8.565422 7.302731 6.850532 2.498775 0.000000 4.754529 7.160886 3.465389 4.659170 3.973956 2.180190 5.939981 4.922178 3.459355 5.419412 6.217449 2.717988 4.097065 1.095422 7.134131 6.325444 2.163711 7.296660 4.598286 5.979243 6.074409 7.296450 2.468755 4.802756 0.000000 8.530951 7.161843 4.672386 3.464330 4.960504 5.931206 2.177406 3.944145 6.394724 4.113050 2.733582 6.202364 5.387914 7.143530 1.095969 3.438987 7.325526 2.178163 7.266281 6.988433 4.781217 2.502849 7.281519 5.998437 8.091376 0.000000 9.587307 9.704316 4.677140 3.465340 5.960891 4.923743 3.940342 2.176865 7.166115 6.202504 5.380493 4.101166 2.723182 6.327449 3.438339 1.096146 7.285686 2.177771 8.557327 9.026353 7.265938 5.999149 4.812447 2.486023 6.793615 4.344688 0.000000 2.315572 5.211341 3.930679 5.370550 3.457488 3.444059 6.239693 6.212752 2.161203 4.715007 5.923575 4.661161 5.885451 2.168679 7.632573 7.610164 1.094525 8.226052 2.548152 4.025913 4.930073 6.853786 4.805612 6.812673 2.505786 8.374210 8.339642 0.000000 10.027224 9.280184 5.390597 3.950493 6.254478 6.217963 3.450765 3.452585 7.667420 5.899881 4.675604 5.892257 4.672679 7.618946 2.174299 2.174590 8.226361 1.094835 8.834131 8.890580 6.797975 4.838132 6.822824 4.825822 8.345950 2.507645 2.506201 9.320851 0.000000 0.6765326 0.2629641 0.1893685 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= 212 212 212 212 212 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 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 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= 9591 NPrTT= 50533 LenC2= 8627 LenP2D= 29122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.70D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 212 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -819.935080065241 -820.011951181325 -0.076871116084 -820.070114712090 -0.058163530766 -819.662351169333 0.407763542757 -820.159376610824 -0.497025441491 -820.186686134078 -0.027309523254 -820.188274702107 -0.001588568029 -820.188387644259 -0.000112942153 -820.188407983510 -0.000020339250 -820.188410462375 -0.000002478865 -820.188355825025 0.000054637349 -820.188355915928 -0.000000090903 -820.188355994849 -0.000000078921 -820.188356287439 -0.000000292589 -820.188356332567 -0.000000045128 -820.188356334740 -0.000000002173 -820.188356334815 -0.000000000075 -820.188356334838 -0.000000000023 -820.188356334843 -0.000000000005 -820.188356335 19 8.174896623648e+02 -4.599480224648e+03 1.615747356054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93664544e+00 6.07118026e-01 3.20387143e-03 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 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015741328 -0.006555606 0.038199357 -0.039879186 -0.023075836 -0.062635960 0.006357601 -0.004037547 -0.000147252 -0.008609507 0.003865597 0.000632665 -0.007675432 0.005994574 0.000220008 -0.013353125 0.004164325 0.000966608 0.014283174 -0.004167377 -0.000907472 0.011259848 -0.009355530 -0.000314588 -0.000743098 0.010415424 -0.007608286 0.016891700 -0.039733933 0.000144578 -0.038584017 -0.006712083 0.003627509 0.039409110 0.008770545 -0.004055097 -0.015696871 0.037395961 -0.000960230 -0.007821244 0.009193339 0.000411899 0.007411396 -0.010891222 0.000098130 0.012804216 0.000163399 -0.001104606 -0.003872430 0.012293206 -0.000535265 0.007788723 -0.004267266 -0.000386253 -0.002794225 -0.009039438 -0.008398463 0.036959842 0.021951198 0.042568327 -0.006169564 -0.000332641 0.001085872 0.002424144 -0.004937161 0.000065809 -0.002615594 0.004933209 -0.000052307 0.005577244 0.000700080 -0.000495221 0.001997314 0.005064286 -0.000332824 -0.002554873 -0.005571495 0.000553951 0.003132552 0.005296946 -0.000619075 -0.005452105 0.001299443 0.000262780 0.005265735 -0.002824397 -0.000284594 0.062635960 0.015311473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.218739186842 -820.218764512149 -0.000025325307 -820.218764649819 -0.000000137669 -820.218764609358 0.000000040461 -820.218764750275 -0.000000140917 -820.218764751051 -0.000000000776 -820.218764751466 -0.000000000415 -820.218764751482 -0.000000000016 -820.218764751467 0.000000000015 -820.218764751 9 8.160727164121e+02 -4.555048528827e+03 1.594374079317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V -18.780228 -14.040082 -10.031427 -9.966550 -9.954338 -9.946723 -9.946702 -9.944491 -9.941911 -9.940622 -9.939613 -9.935216 -9.932338 -9.931823 -9.931754 -9.930752 -9.930588 -9.928831 -9.928422 -9.925650 -0.974585 -0.856259 -0.837491 -0.799661 -0.780550 -0.750558 -0.726439 -0.702888 -0.689275 -0.677643 -0.639601 -0.598123 -0.590114 -0.584183 -0.574003 -0.512306 -0.508320 -0.490284 -0.479785 -0.466079 -0.453823 -0.423314 -0.414274 -0.413470 -0.402140 -0.400230 -0.391610 -0.385531 -0.385190 -0.375480 -0.373128 -0.351144 -0.345483 -0.344783 -0.329327 -0.328521 -0.322242 -0.312640 -0.310017 -0.296982 -0.287007 -0.272707 -0.253212 -0.236249 -0.234393 -0.208554 -0.140701 -0.098200 -0.075939 -0.062872 -0.040269 -0.034905 -0.010820 0.031104 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13260 0.85906 0.98280 0.87571 1.14848 1.23394 0.96143 0.28266 0.37105 0.34748 1.16048 0.82954 0.95776 0.77404 0.85221 1.05377 0.78430 0.21556 0.15385 0.21205 1.17430 0.81365 0.74534 0.51098 0.91714 0.91623 0.78195 -0.07765 -0.03725 0.22024 1.17429 0.81364 0.74580 0.51850 0.91735 0.92080 0.78128 -0.04470 -0.02440 0.21501 1.17437 0.81373 0.75137 0.49713 0.91139 0.92404 0.75583 -0.25601 -0.14628 0.20162 1.17437 0.81377 0.75847 0.44816 0.93281 0.91988 0.74871 -0.06658 -0.40821 0.20098 1.17433 0.81379 0.75485 0.44403 0.92840 0.91771 0.77072 -0.08436 -0.41785 0.20632 1.17434 0.81380 0.75491 0.43837 0.92216 0.91973 0.77145 -0.30097 -0.16924 0.20750 1.17432 0.81383 0.74687 0.48781 0.88757 0.91812 0.80411 -0.19029 -0.06883 0.25350 1.17433 0.81390 0.74928 0.57106 0.96002 0.91183 0.75580 0.15730 0.03309 0.23856 1.17438 0.81392 0.75167 0.58323 0.92251 0.94676 0.74151 0.18988 0.18450 0.23986 1.17436 0.81396 0.74974 0.57455 0.91681 0.94301 0.75900 0.12577 0.17896 0.24533 1.17439 0.81394 0.75272 0.58447 0.95052 0.91680 0.74078 0.20927 0.09080 0.23966 1.17435 0.81395 0.74850 0.58808 0.91895 0.94527 0.75941 0.10787 0.18436 0.24594 1.17439 0.81397 0.75354 0.57103 0.91744 0.94518 0.74524 0.09300 0.19781 0.24289 1.17439 0.81398 0.75300 0.57251 0.93097 0.92937 0.74729 0.13134 0.15509 0.24496 1.17438 0.81395 0.75348 0.58922 0.96678 0.91888 0.72424 0.14756 0.09231 0.21254 1.17440 0.81412 0.75371 0.53941 0.93907 0.92115 0.75099 0.10410 0.00247 0.24026 1.17454 0.81380 0.78414 0.37508 0.91309 0.85326 0.73230 0.03062 0.06743 0.17354 1.17466 0.81343 0.79311 0.38215 0.79086 0.93138 0.78537 0.21188 0.15587 0.20783 0.51399 0.24232 0.51453 0.23958 0.51476 0.23807 0.51466 0.24038 0.51475 0.23566 0.51502 0.23328 0.51508 0.23750 0.50846 0.20996 0.51521 0.24925 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 C C C C H H H H H H H H H -0.195216 0.006422 0.035057 -0.017579 0.372823 0.477638 0.492056 0.467960 0.172992 -0.365173 -0.548223 -0.481498 -0.473347 -0.486688 -0.454491 -0.452900 -0.393338 -0.239687 0.082202 -0.246541 0.243687 0.245890 0.247174 0.244954 0.249588 0.251698 0.247416 0.281579 0.235543 0.00000 2.91228325e+00 7.41947622e-01 -9.79562162e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4023 1.8858 -0.2490 7.6428 -126.3163 -102.3399 -118.4814 -7.7024 0.2030 1.3250 -10.6037 13.3726 -2.7689 -7.7024 0.2030 1.3250 222.0895 42.6945 -3.1482 55.3960 30.1549 -11.1347 -16.3062 -0.4697 -2.6306 0.8043 -5406.1771 -1940.7599 -141.6746 -171.3298 110.8242 -199.2558 -16.9396 106.6637 -45.1286 -1255.9444 -901.4269 -412.5164 -2.8434 30.7675 -4.9660 0 -820.2187648 7.849E-9 7.131E-6 -7.8836275,9.9422042,-2.0585767,-5.7265467,0.1509374,0.9850724 C01 [X(C18H9N1O1)] 2.9122833 0.7419476 -0.0979562 @ -0.000010711 0.000003688 -0.000000911 0.000002363 -0.000001840 -0.000005117 0.000008177 0.000003823 0.000000496 -0.000002218 0.000000084 0.000000972 -0.000017807 0.000004746 0.000005476 -0.000003874 -0.000003988 -0.000000010 0.000011882 -0.000000061 -0.000001234 -0.000001927 0.000002847 0.000001789 0.000021984 0.000015902 0.000002827 0.000012771 -0.000010252 -0.000007817 -0.000007688 0.000002608 -0.000001007 -0.000000793 0.000001306 0.000002458 -0.000003754 0.000000511 0.000004414 -0.000003250 -0.000005346 0.000002520 -0.000002735 0.000004440 -0.000000494 0.000002882 -0.000003813 0.000001219 -0.000005598 -0.000007736 -0.000006280 0.000001032 0.000009437 0.000003274 0.000001192 -0.000039845 -0.000009377 -0.000005234 0.000014325 -0.000003015 0.000003651 0.000000581 -0.000003321 0.000003939 0.000000077 -0.000001507 -0.000003070 0.000000413 0.000004885 -0.000001165 0.000001733 0.000004906 -0.000001696 -0.000001035 0.000001094 0.000002389 0.000002070 -0.000000188 -0.000001247 0.000004873 0.000004061 -0.000000785 -0.000002581 -0.000001619 0.000001291 0.000003033 0.000001508 246.19869999999986 AuxInfo=1/0/N:18,16,15,13,12,14,11,17,10,20,8,7,6,9,5,19,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:29O1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s7s10;s6;s8s12;s6;s7;s8;s9s14;s15s16;s1s9;s2s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000130232 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C18H9NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:18,16,15,13,12,14,11,17,10,20,8,7,6,9,5,19,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:29O1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s7s10;s6;s8s12;s6;s7;s8;s9s14;s15s16;s1s9;s2s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12693.inp" -scrdir="/scratch/" chk=000130232-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 000130232 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 12 12 12 12 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000046 0.000013 0.093132 0.013932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.847042e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1324.3829379407 218 516 218 66 66 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 0 246.19869999999986 AuxInfo=1/0/N:18,16,15,13,12,14,11,17,10,20,8,7,6,9,5,19,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:29O1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s7s10;s6;s8s12;s6;s7;s8;s9s14;s15s16;s1s9;s2s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.342608 0.000000 4.910665 5.513497 0.000000 6.233457 6.294672 1.440108 0.000000 3.775760 4.065563 1.452529 2.512857 0.000000 5.061188 6.441600 1.444029 2.482145 2.516177 0.000000 6.632686 5.930317 2.498311 1.439764 2.907169 3.805949 0.000000 7.412048 7.726894 2.504241 1.443774 3.834840 2.868816 2.486109 0.000000 2.425178 3.742710 2.489244 3.816284 1.446562 2.874364 4.352856 4.993230 0.000000 4.438116 3.508302 2.475661 2.848697 1.447401 3.810918 2.467086 4.292359 2.560437 0.000000 5.819975 4.604947 2.847205 2.470926 2.476402 4.291079 1.440448 3.791052 3.820319 1.384375 0.000000 6.462799 7.842238 2.497149 2.853473 3.830523 1.442894 4.292962 2.458758 4.317249 4.972022 5.149219 0.000000 7.479202 8.385969 2.875811 2.488205 4.328299 2.461924 3.800656 1.443841 5.167320 5.160456 4.959075 1.383838 0.000000 4.144028 6.210173 2.473767 3.781050 2.878541 1.423891 4.971784 4.292706 2.469716 4.324114 5.150765 2.495480 3.761304 0.000000 8.044442 7.107878 3.793526 2.475240 4.329118 4.957225 1.421978 2.848177 5.774578 3.771158 2.504597 5.132297 4.291957 6.233482 0.000000 8.687153 8.639533 3.795867 2.475250 4.988079 4.290774 2.844196 1.422014 6.262619 5.132679 4.284375 3.761579 2.500660 5.714657 2.445069 0.000000 2.751798 5.015987 2.836418 4.276140 2.482278 2.446449 5.174687 5.142175 1.429213 3.840039 4.957109 3.769365 4.908254 1.394154 6.556468 6.530375 0.000000 8.962224 8.372985 4.295762 2.855657 5.186548 5.150677 2.460738 2.463417 6.588313 4.927820 3.790429 4.922173 3.791194 6.541938 1.410120 1.410767 7.131573 0.000000 1.275617 2.666857 3.907335 5.134319 2.627173 4.349027 5.410868 6.400339 1.485108 3.165250 4.548545 5.790794 6.648053 3.752464 6.811842 7.608121 2.435283 7.784075 0.000000 2.321451 1.196088 4.602637 5.565290 3.158150 5.387150 5.452934 6.957582 2.598190 2.990960 4.286518 6.813167 7.470240 5.050751 6.753521 7.997729 3.826908 7.911543 1.477942 0.000000 4.114166 2.493897 3.471642 3.937999 2.203714 4.709014 3.439254 5.381476 2.820254 1.089668 2.127289 5.959130 6.230292 4.991777 4.630611 6.187094 4.234576 5.880076 2.871815 2.220116 0.000000 6.477319 4.689751 3.943254 3.460937 3.464755 5.387109 2.188955 4.670096 4.706658 2.149005 1.096050 6.216224 5.932537 6.221815 2.732628 4.918669 5.938014 4.136697 5.206031 4.649642 2.439701 0.000000 6.849208 8.599011 3.478318 3.949026 4.699566 2.186627 5.388623 3.457367 4.934243 5.941735 6.214245 1.095749 2.158414 2.708251 6.204028 4.655822 4.097434 5.903098 6.353203 7.510796 6.881445 7.290113 0.000000 8.515009 9.480761 3.971888 3.474927 5.424402 3.459546 4.674107 2.191687 6.237788 6.225594 5.928951 2.158535 1.096157 4.651633 4.918790 2.724110 5.885377 4.129850 7.721648 8.565422 7.302731 6.850533 2.498774 0.000000 4.754529 7.160886 3.465389 4.659169 3.973957 2.180189 5.939981 4.922178 3.459355 5.419412 6.217449 2.717987 4.097064 1.095422 7.134131 6.325443 2.163712 7.296659 4.598286 5.979243 6.074409 7.296450 2.468755 4.802756 0.000000 8.530951 7.161844 4.672386 3.464330 4.960504 5.931206 2.177406 3.944144 6.394724 4.113051 2.733583 6.202364 5.387914 7.143530 1.095968 3.438986 7.325526 2.178163 7.266281 6.988433 4.781218 2.502850 7.281519 5.998437 8.091375 0.000000 9.587308 9.704317 4.677141 3.465340 5.960892 4.923743 3.940343 2.176865 7.166115 6.202505 5.380494 4.101167 2.723182 6.327449 3.438340 1.096147 7.285686 2.177771 8.557328 9.026353 7.265940 5.999150 4.812447 2.486024 6.793615 4.344689 0.000000 2.315572 5.211341 3.930679 5.370550 3.457489 3.444060 6.239693 6.212753 2.161204 4.715007 5.923575 4.661161 5.885452 2.168679 7.632574 7.610164 1.094526 8.226053 2.548152 4.025913 4.930073 6.853787 4.805612 6.812674 2.505787 8.374211 8.339643 0.000000 10.027224 9.280184 5.390597 3.950492 6.254478 6.217963 3.450765 3.452584 7.667420 5.899881 4.675604 5.892257 4.672680 7.618946 2.174299 2.174590 8.226361 1.094835 8.834131 8.890580 6.797975 4.838133 6.822824 4.825823 8.345950 2.507645 2.506201 9.320852 0.000000 C18H9NO 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 0 246.19869999999986 AuxInfo=1/0/N:18,16,15,13,12,14,11,17,10,20,8,7,6,9,5,19,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:29O1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s7s10;s6;s8s12;s6;s7;s8;s9s14;s15s16;s1s9;s2s19;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6765325 0.2629641 0.1893685 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= 9591 NPrTT= 50533 LenC2= 8627 LenP2D= 29122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.70D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -819.987279547914 -820.049795911264 -0.062516363350 -820.083345475516 -0.033549564252 -819.834414915226 0.248930560289 -820.193006348432 -0.358591433206 -820.207402066295 -0.014395717862 -820.217861522929 -0.010459456634 -820.218881637454 -0.001020114525 -820.218897423843 -0.000015786390 -820.218904540083 -0.000007116239 -820.218762168797 0.000142371286 -820.218761165454 0.000001003344 -820.218762680218 -0.000001514764 -820.218762788598 -0.000000108380 -820.218762862777 -0.000000074179 -820.218762870107 -0.000000007330 -820.218762870562 -0.000000000454 -820.218762870742 -0.000000000180 -820.218762870758 -0.000000000017 -820.218762870750 0.000000000009 -820.218762871 20 8.160727148773e+02 -4.555048450608e+03 1.594374034919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 402653184 MDV= 117564777 LenX= 117564777 LenY= 117516812 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= 23871 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184669. 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= 23871 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= 1.11D-14 1.11D-09 XBig12= 2.90D+03 4.79D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.11D-14 1.11D-09 XBig12= 6.59D+02 5.58D+00. 87 vectors produced by pass 2 Test12= 1.11D-14 1.11D-09 XBig12= 4.38D+00 1.81D-01. 87 vectors produced by pass 3 Test12= 1.11D-14 1.11D-09 XBig12= 3.16D-03 6.93D-03. 81 vectors produced by pass 4 Test12= 1.11D-14 1.11D-09 XBig12= 9.09D-07 9.36D-05. 21 vectors produced by pass 5 Test12= 1.11D-14 1.11D-09 XBig12= 1.07D-10 1.40D-06. 2 vectors produced by pass 6 Test12= 1.11D-14 1.11D-09 XBig12= 1.41D-14 9.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 452 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.893 -15.844 250.091 0.230 0.020 74.813 1092.651 -130.379 637.068 1.952 -0.409 115.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2382.600S Tue Jul 4 15:11:03 2017 -18.78023 -14.04008 -10.03143 -9.96655 -9.95434 -9.94672 -9.94670 -9.94449 -9.94191 -9.94062 -9.93961 -9.93522 -9.93234 -9.93182 -9.93176 -9.93075 -9.93059 -9.92883 -9.92842 -9.92565 -0.97459 -0.85626 -0.83749 -0.79966 -0.78055 -0.75056 -0.72644 -0.70289 -0.68928 -0.67764 -0.63960 -0.59812 -0.59011 -0.58418 -0.57400 -0.51231 -0.50832 -0.49028 -0.47979 -0.46608 -0.45382 -0.42331 -0.41427 -0.41347 -0.40214 -0.40023 -0.39161 -0.38553 -0.38519 -0.37548 -0.37313 -0.35114 -0.34548 -0.34478 -0.32933 -0.32852 -0.32224 -0.31264 -0.31002 -0.29698 -0.28701 -0.27271 -0.25321 -0.23625 -0.23439 -0.20855 -0.14070 -0.09820 -0.07594 -0.06287 -0.04027 -0.03491 -0.01082 0.03110 0.04275 0.07324 0.08244 0.08561 0.08901 0.09848 0.10483 0.10951 0.11667 0.13230 0.14694 0.14780 0.15360 0.15751 0.17906 0.18156 0.18657 0.19721 0.20789 0.21176 0.21806 0.22319 0.23186 0.23277 0.23918 0.24981 0.25305 0.26191 0.26417 0.27948 0.28303 0.29176 0.29704 0.30494 0.30878 0.31264 0.31454 0.31914 0.32504 0.32762 0.33667 0.33732 0.34234 0.35067 0.35423 0.36586 0.36766 0.37289 0.37409 0.37981 0.38298 0.38902 0.39209 0.39511 0.40869 0.41327 0.42063 0.42491 0.42836 0.44219 0.45347 0.45800 0.47311 0.48302 0.49359 0.49664 0.51312 0.52035 0.52792 0.54091 0.55800 0.56439 0.57119 0.59980 0.60305 0.60504 0.61454 0.62767 0.63778 0.64514 0.64765 0.66423 0.67717 0.69381 0.69862 0.72391 0.73790 0.76164 0.77105 0.79699 0.80134 0.82085 0.86411 0.87188 0.89827 0.92546 0.93767 0.95420 0.95513 0.97582 0.98460 0.98953 0.99325 1.01471 1.03128 1.04340 1.09270 1.10516 1.12275 1.13508 1.17537 1.18098 1.18915 1.21961 1.23335 1.25828 1.27290 1.28852 1.34165 1.39280 1.41547 1.43139 1.45931 1.68724 22.21301 22.45185 22.48560 22.50033 22.50312 22.57351 22.58561 22.59881 22.61915 22.64466 22.67077 22.68172 22.71299 22.74080 22.75724 22.76236 22.77177 22.80139 31.47621 41.52463 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 C C C C H H H H H H H H H -0.195208 0.006432 0.035097 -0.017563 0.372852 0.477510 0.491940 0.467989 0.173065 -0.365187 -0.548204 -0.481482 -0.473359 -0.486658 -0.454460 -0.452887 -0.393359 -0.239684 0.082191 -0.246556 0.243689 0.245889 0.247174 0.244950 0.249586 0.251695 0.247418 0.281585 0.235545 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 17 18 19 20 O N C C C C C C C C C C C C C C C C C C -0.195208 0.006432 0.035097 -0.017563 0.372852 0.477510 0.491940 0.467989 0.173065 -0.121499 -0.302315 -0.234308 -0.228409 -0.237072 -0.202765 -0.205469 -0.111774 -0.004139 0.082191 -0.246556 0.00000 2.92469535e+00 6.98326440e-01 -6.32340280e-03 3.80893299e+02 -1.58440885e+01 2.50091328e+02 2.30258165e-01 2.03657798e-02 7.48130819e+01 -8.4117 -7.5145 -0.0009 -0.0007 0.0005 5.4794 15.6134 56.9800 108.1829 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 15.3368 56.9795 108.1829 137.7012 173.2123 208.5996 209.2296 252.4249 269.2477 316.8987 320.6882 349.2028 410.4529 410.8678 441.4101 477.4816 494.4545 505.3459 505.7096 538.3834 547.8599 567.8176 590.7753 612.6432 663.4003 690.1242 696.2567 721.8102 754.3315 761.5389 774.6406 808.7570 826.7020 837.9260 854.5318 869.0279 889.1911 926.6422 969.7159 982.0387 982.9865 992.2983 999.4040 1010.5929 1063.2253 1107.1572 1117.7108 1159.8997 1182.5477 1193.6783 1210.4195 1232.4179 1250.5509 1253.0491 1262.5798 1341.2227 1370.9324 1390.8598 1407.3351 1423.9568 1432.2568 1439.8854 1471.4844 1480.9431 1495.8471 1512.9276 1541.6313 1589.9610 1601.5961 1612.3380 1633.1346 2150.3688 3126.6452 3129.0477 3136.0268 3137.6452 3137.8052 3150.7271 3162.7488 3163.7596 3207.6526 9.2844 7.3129 4.6706 10.7358 4.6754 5.9603 5.1913 5.6519 4.6822 10.4003 6.2189 8.2813 4.2802 5.0935 6.0387 6.6346 3.6746 4.4857 4.8712 5.3928 3.0855 6.9183 3.9708 8.9047 8.5441 7.0079 3.9584 3.6744 2.7615 5.6248 1.3248 4.8298 1.3519 6.8526 4.3582 2.0306 1.6130 1.4575 4.7036 1.3446 8.9216 1.3939 1.4111 1.3927 2.9003 2.1659 2.3520 1.3599 1.3209 1.3306 1.3688 1.9107 3.4837 1.7033 2.0409 3.1293 3.7714 4.2188 2.4070 3.5843 3.7438 2.5893 5.4334 6.1820 5.3323 4.0602 5.3969 5.9272 6.9380 6.5515 7.3175 12.6887 1.0868 1.0867 1.0917 1.0902 1.0899 1.0983 1.0990 1.0957 1.0917 0.0013 0.0140 0.0322 0.1199 0.0826 0.1528 0.1339 0.2122 0.2000 0.6154 0.3768 0.5950 0.4249 0.5066 0.6932 0.8912 0.5293 0.6749 0.7340 0.9210 0.5456 1.3142 0.8165 1.9692 2.2155 1.9665 1.1306 1.1279 0.9258 1.9220 0.4684 1.8613 0.5444 2.8348 1.8751 0.9035 0.7514 0.7374 2.6060 0.7640 5.0791 0.8086 0.8304 0.8380 1.9317 1.5642 1.7312 1.0780 1.0883 1.1171 1.1815 1.7099 3.2099 1.5757 1.9169 3.3166 4.1763 4.8085 2.8088 4.2820 4.5249 3.1629 6.9316 7.9883 7.0298 5.4756 7.5571 8.8283 10.4856 10.0347 11.4989 34.5694 6.2597 6.2688 6.3257 6.3235 6.3224 6.4239 6.4769 6.4617 6.6178 0.1724 0.8755 1.0294 1.9652 0.3253 6.2173 7.6890 4.6800 1.9357 0.0510 1.9521 19.7659 0.4952 0.8454 3.4305 1.8190 0.6739 1.4857 1.6526 1.3087 0.1279 1.3614 0.6575 1.5155 0.2525 0.0322 0.0997 46.2332 0.7477 0.0177 9.0042 3.0299 1.2690 3.4683 4.3513 26.3684 120.9122 1.4363 9.2897 1.0226 32.4259 0.0203 2.5306 0.0994 19.2888 13.8310 2.1368 1.8560 0.8069 1.4933 25.1947 36.6722 251.9069 0.9573 53.1873 36.2886 5.2507 11.0972 6.9347 32.9402 1.1816 4.5136 49.3995 438.3785 142.5945 0.2570 54.4997 35.5734 35.0501 40.1468 28.4351 8.5836 0.7441 0.2676 0.4430 19.6312 4.8440 26.7717 35.7205 7.6689 3.2689 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 -0.01 -0.32 0.01 0.01 0.54 0.00 0.00 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