Gaussian 09 GINC-KIMIK2028 CBGUSER 000189315 EM64L-G09RevD.01 24-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 254.17609999999985 0 1 AuxInfo=1/0/N:18,20,13,15,16,19,11,17,7,9,10,6,12,14,5,8,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7s8;s5;s6;s4s10;s7;s1s8;s9;s10;s11s12;s13s16;s14;s15s19;s11;s13;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3691.inp" -scrdir="/scratch/" chk=000189315.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 15 15 16 16 17 18 19 19 20 14 29 4 4 12 6 7 10 8 11 9 13 9 14 15 12 16 17 21 17 18 22 19 20 23 18 24 25 26 20 27 28 1.3651 0.9967 1.2236 1.2205 1.4733 1.4442 1.4423 1.3962 1.4633 1.3753 1.4821 1.3671 1.4504 1.3882 1.3762 1.4392 1.435 1.4214 1.087 1.3919 1.4358 1.0875 1.4218 1.4194 1.0869 1.3759 1.0965 1.1 1.0924 1.3821 1.0894 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 2 2 3 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 5 5 12 6 6 17 4 4 10 7 7 18 1 1 8 9 9 20 10 10 18 11 11 12 13 13 16 14 14 20 15 15 19 1 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 20 20 20 29 3 12 12 7 10 10 8 11 11 9 13 13 9 14 14 8 15 15 12 16 16 17 21 21 10 17 17 18 22 22 8 19 19 20 23 23 18 24 24 12 25 25 16 26 26 20 27 27 19 28 28 112.1176 123.8924 117.0842 119.0234 111.2705 124.7299 123.9996 106.0665 118.638 135.2955 105.7595 118.8633 135.3772 108.863 132.7031 118.4339 108.0405 130.7691 121.1904 114.7609 115.7238 129.5153 118.2598 122.4746 119.2656 121.2761 117.7897 120.9342 118.0629 122.5116 119.4255 124.2121 115.089 120.699 118.6561 121.4758 119.8681 120.4264 118.6684 120.9052 122.6771 118.2893 119.0336 122.924 117.451 119.625 119.3521 118.6014 122.0466 121.6686 118.5992 119.7323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 29 29 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 5 5 16 16 5 5 12 12 6 6 21 21 4 4 10 10 7 7 22 22 1 1 8 8 9 9 23 23 10 10 24 24 14 14 27 27 1 1 4 4 4 4 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 14 14 12 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 8 19 10 17 10 17 8 11 8 11 9 13 9 13 12 16 12 16 9 14 9 14 17 21 17 21 8 15 8 15 18 22 18 22 7 15 7 15 1 19 1 19 20 23 20 23 4 17 4 17 18 24 18 24 12 25 12 25 11 25 11 25 16 26 16 26 20 27 20 27 19 28 19 28 13 26 13 26 15 28 15 28 0.0101 179.9933 179.901 -0.101 -0.1158 179.8822 0.0009 -179.9948 -179.9905 0.0138 0.0009 -179.9856 179.9924 0.0058 -0.0096 179.991 -180.0 0.0007 -0.0024 179.9958 179.9922 -0.0095 -0.0098 179.9881 179.996 -0.006 -0.0024 179.9925 179.9808 -0.0243 -0.0082 179.9952 -179.9898 0.0136 0.003 -179.9924 -179.9955 0.009 -0.0119 -179.9942 179.9863 0.004 179.9936 -0.0008 -0.012 179.9935 -179.9996 0.0025 -0.0004 -179.9983 -0.0045 -179.9996 179.9963 0.0012 0.0033 -179.9963 -179.9947 0.0057 -179.9975 0.0021 0.0005 -179.9999 0.0047 -179.996 -179.9986 0.0007 -179.9974 -0.0097 -0.0135 179.9741 0.0022 179.9974 179.9967 -0.0081 0.0019 -179.9974 179.997 -0.0023 0.0105 -179.9846 -179.9767 0.0281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8565 LenP2D= 28810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.21D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00722 0.01426 0.01496 0.01549 0.01682 0.01708 0.01721 0.01752 0.01782 0.01820 0.01915 0.01928 0.01966 0.01999 0.02036 0.02037 0.02062 0.02069 0.02096 0.02127 0.02153 0.02184 0.02189 0.02222 0.02249 0.09402 0.14634 0.15904 0.16000 0.16000 0.16000 0.16000 0.16005 0.16015 0.16333 0.21345 0.22132 0.22173 0.22575 0.23556 0.23630 0.24211 0.24834 0.24929 0.24985 0.25000 0.25117 0.25381 0.27682 0.31753 0.32752 0.33624 0.33944 0.34537 0.34546 0.34880 0.35118 0.35159 0.35204 0.35418 0.36049 0.36693 0.37504 0.38141 0.39076 0.40290 0.40786 0.41332 0.44057 0.45526 0.46372 0.47290 0.47883 0.48451 0.48951 0.49702 0.50187 0.51636 0.60865 0.71063 0.94443 RFO step: Lambda=-3.47560534D-06. 1 2 0.00058169 0.00000038 0.00000030 0.00000006 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 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 D81 D82 2.64526 1.86717 2.44739 2.44645 2.80125 2.72148 2.70458 2.68981 2.79201 2.65460 2.80005 2.63942 2.73015 2.66998 2.64967 2.73611 2.72349 2.68982 2.07140 2.66081 2.70840 2.06913 2.68366 2.68847 2.06776 2.65446 2.05919 2.06627 2.07028 2.66052 2.06675 2.06926 1.95159 2.14401 2.06624 2.07294 1.92759 2.19095 2.16465 1.86169 2.05609 2.36541 1.86612 2.07600 2.34106 1.88757 2.31523 2.08039 1.88180 2.28612 2.11526 1.99051 2.02412 2.26856 2.07493 2.15954 2.04872 2.14118 2.02237 2.11963 2.06230 2.12940 2.09148 2.16919 2.02483 2.08916 2.06737 2.11713 2.09869 2.09293 2.08772 2.10253 2.13427 2.09810 2.05081 2.14637 2.07039 2.06642 2.09780 2.06580 2.11958 2.11639 2.08974 2.07705 -0.00128 3.14017 3.14002 -0.00161 -0.00208 3.13948 0.00017 -3.14138 -3.14131 0.00033 -0.00008 -3.14158 3.14140 -0.00009 -0.00034 3.14135 3.14137 -0.00011 -0.00019 3.14106 3.14134 -0.00059 -0.00011 3.14136 3.14155 -0.00017 -0.00004 -3.14144 3.14143 0.00003 0.00018 -3.14146 -3.14128 0.00026 0.00014 3.14157 -3.14116 0.00026 -0.00017 3.14156 3.14104 -0.00041 3.14139 -0.00017 0.00001 -3.14156 -3.14147 0.00016 0.00000 -3.14155 0.00022 -3.14120 -3.14124 0.00051 -0.00005 3.14148 -3.14153 0.00000 -3.14154 0.00012 0.00002 -3.14151 -0.00007 3.14145 3.14157 -0.00009 -3.14117 0.00024 0.00029 -3.14148 -0.00013 3.14156 3.14143 -0.00006 -0.00014 3.14152 3.14129 -0.00024 -0.00002 3.14148 -3.14142 0.00007 -0.00017 -0.00017 -0.00015 -0.00004 -0.00095 0.00006 0.00002 -0.00008 -0.00001 0.00008 0.00008 -0.00001 0.00013 0.00010 -0.00006 0.00033 0.00015 -0.00005 0.00003 0.00017 0.00019 0.00005 0.00012 0.00015 0.00005 -0.00007 0.00001 -0.00002 0.00001 0.00005 -0.00001 0.00003 0.00003 -0.00007 0.00020 -0.00013 0.00003 -0.00004 0.00001 0.00003 -0.00005 0.00002 -0.00004 0.00001 0.00003 -0.00004 0.00006 -0.00002 0.00003 -0.00005 0.00003 0.00022 -0.00001 -0.00021 0.00007 -0.00005 -0.00002 -0.00008 0.00042 -0.00034 0.00001 -0.00001 0.00000 0.00009 -0.00010 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00013 -0.00007 -0.00006 -0.00007 0.00002 0.00005 -0.00004 0.00005 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00015 -0.00053 -0.00055 -0.00063 0.00009 0.00019 -0.00020 -0.00001 -0.00023 0.00013 -0.00027 0.00020 -0.00011 -0.00025 0.00003 -0.00003 0.00008 -0.00014 -0.00005 0.00014 -0.00011 0.00018 -0.00002 -0.00008 -0.00029 0.00012 0.00002 -0.00002 -0.00021 -0.00009 0.00000 0.00051 0.00027 0.00028 -0.00055 0.00012 -0.00012 0.00000 -0.00005 -0.00005 0.00010 -0.00013 -0.00005 0.00018 0.00004 0.00010 -0.00013 0.00003 -0.00005 0.00002 0.00031 -0.00002 -0.00028 0.00008 -0.00024 0.00016 -0.00061 0.00093 -0.00032 0.00006 -0.00004 -0.00002 -0.00003 -0.00007 0.00010 0.00006 -0.00004 -0.00003 0.00009 -0.00011 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-0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00005 -0.00005 -0.00001 -0.00005 -0.00005 -0.00010 -0.00003 -0.00009 0.00002 -0.00004 0.00004 -0.00002 0.00000 -0.00006 0.00001 -0.00003 0.00005 0.00001 -0.00002 0.00003 0.00002 0.00007 -0.00002 -0.00004 -0.00007 -0.00009 0.00005 0.00002 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00002 0.00003 0.00001 0.00001 0.00002 0.00007 0.00008 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00001 0.00006 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 0.00005 0.00005 2.64485 1.86690 2.44725 2.44654 2.79732 2.72165 2.70465 2.68962 2.79192 2.65458 2.80030 2.63926 2.73048 2.67015 2.64945 2.73719 2.72380 2.68954 2.07140 2.66126 2.70875 2.06922 2.68387 2.68871 2.06786 2.65426 2.05920 2.06626 2.07028 2.66058 2.06667 2.06932 1.95170 2.14334 2.06698 2.07287 1.92769 2.19077 2.16472 1.86179 2.05584 2.36555 1.86592 2.07609 2.34118 1.88742 2.31552 2.08024 1.88195 2.28593 2.11531 1.99144 2.02387 2.26787 2.07518 2.15922 2.04879 2.14122 2.02387 2.11810 2.06233 2.12925 2.09161 2.16940 2.02444 2.08934 2.06737 2.11701 2.09880 2.09327 2.08749 2.10242 2.13504 2.09778 2.05036 2.14608 2.07055 2.06655 2.09757 2.06630 2.11932 2.11654 2.08961 2.07704 -0.00168 3.13980 3.14019 -0.00143 -0.00193 3.13963 0.00020 -3.14131 -3.14133 0.00035 -0.00012 -3.14159 3.14140 -0.00006 -0.00034 3.14135 3.14133 -0.00017 -0.00019 3.14101 3.14129 -0.00069 -0.00014 3.14127 3.14157 -0.00021 0.00000 -3.14146 3.14143 -0.00003 0.00019 -3.14149 -3.14123 0.00027 0.00012 -3.14159 -3.14114 0.00033 -0.00019 3.14151 3.14098 -0.00050 3.14145 -0.00015 0.00000 3.14159 -3.14148 0.00014 0.00000 -3.14156 0.00026 -3.14119 -3.14121 0.00052 -0.00003 3.14150 -3.14146 0.00008 -3.14153 0.00011 0.00003 -3.14151 -0.00009 3.14142 3.14159 -0.00009 -3.14114 0.00023 0.00035 -3.14147 -0.00016 3.14153 3.14144 -0.00006 -0.00015 3.14153 3.14130 -0.00021 -0.00001 3.14148 -3.14137 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000949 0.000105 0.003108 0.000582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.389764e-06 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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 15 15 16 16 17 18 19 19 20 14 29 4 4 12 6 7 10 8 11 9 13 9 14 15 12 16 17 21 17 18 22 19 20 23 18 24 25 26 20 27 28 1.3998 0.9881 1.2951 1.2946 1.4824 1.4401 1.4312 1.4234 1.4775 1.4048 1.4817 1.3967 1.4447 1.4129 1.4021 1.4479 1.4412 1.4234 1.0961 1.408 1.4332 1.0949 1.4201 1.4227 1.0942 1.4047 1.0897 1.0934 1.0955 1.4079 1.0937 1.095 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 2 2 3 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 5 5 12 6 6 17 4 4 10 7 7 18 1 1 8 9 9 20 10 10 18 11 11 12 13 13 16 14 14 20 15 15 19 1 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 20 20 20 29 3 12 12 7 10 10 8 11 11 9 13 13 9 14 14 8 15 15 12 16 16 17 21 21 10 17 17 18 22 22 8 19 19 20 23 23 18 24 24 12 25 25 16 26 26 20 27 27 19 28 28 111.8176 122.8427 118.3866 118.7707 110.4428 125.5321 124.025 106.6669 117.8052 135.5279 106.9208 118.9461 134.1331 108.15 132.6527 119.1973 107.8195 130.985 121.1955 114.0476 115.9733 129.9791 118.8845 123.7326 117.3829 122.6807 115.8735 121.4458 118.1613 122.0059 119.8328 124.2856 116.0142 119.7002 118.4514 121.3023 120.2462 119.9161 119.6176 120.4662 122.2848 120.2124 117.5029 122.9781 118.6248 118.3971 120.1954 118.3618 121.4428 121.2602 119.7335 119.0062 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 29 29 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 5 5 16 16 5 5 12 12 6 6 21 21 4 4 10 10 7 7 22 22 1 1 8 8 9 9 23 23 10 10 24 24 14 14 27 1 1 4 4 4 4 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 14 14 12 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 8 19 10 17 10 17 8 11 8 11 9 13 9 13 12 16 12 16 9 14 9 14 17 21 17 21 8 15 8 15 18 22 18 22 7 15 7 15 1 19 1 19 20 23 20 23 4 17 4 17 18 24 18 24 12 25 12 25 11 25 11 25 16 26 16 26 20 27 20 27 19 28 19 28 13 26 13 26 15 28 15 -0.0736 179.9188 179.9097 -0.0925 -0.1189 179.8789 0.0096 -179.9876 -179.984 0.0188 -0.0048 -179.999 179.9889 -0.0053 -0.0198 179.9862 179.9875 -0.0065 -0.0108 179.9695 179.9857 -0.034 -0.0064 179.9867 179.9974 -0.0095 -0.0021 -179.9913 179.9909 0.0017 0.0105 -179.9925 -179.9819 0.0152 0.008 -180.0016 -179.9754 0.015 -0.01 179.9979 179.9686 -0.0235 179.9885 -0.0099 0.0006 180.0021 -179.9929 0.0094 0.0 -179.9977 0.0129 -179.9778 -179.98 0.0294 -0.0027 179.9936 -179.9963 0.0 -179.9967 0.0068 0.0011 -179.9953 -0.0041 179.9919 179.9988 -0.0052 -179.9759 0.0136 0.0169 -179.9936 -0.0077 179.998 179.9908 -0.0035 -0.0081 179.996 179.9824 -0.0135 -0.001 179.9933 -179.9902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:18,20,13,15,16,19,11,17,7,9,10,6,12,14,5,8,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7s8;s5;s6;s4s10;s7;s1s8;s9;s10;s11s12;s13s16;s14;s15s19;s11;s13;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.453932 0.000000 8.056353 2.156957 0.000000 7.136635 1.223650 1.220476 0.000000 4.494046 4.692132 4.199829 3.763491 0.000000 3.148602 4.928343 5.044585 4.295158 1.444156 0.000000 4.805456 6.053095 5.253436 5.035335 1.442269 2.382632 0.000000 2.433454 6.391082 6.385698 5.721961 2.323019 1.463272 2.373148 0.000000 3.725959 6.966070 6.500456 6.090433 2.331929 2.370077 1.482099 1.450430 0.000000 5.664587 3.618755 2.817337 2.538435 1.396219 2.516444 2.506324 3.676214 3.683765 0.000000 3.369798 4.103994 4.787097 3.788087 2.425079 1.375337 3.661532 2.625538 3.733915 2.899371 0.000000 5.741597 2.304246 2.324854 1.473297 2.388319 2.824314 3.759515 4.249011 4.680481 1.439227 2.468580 0.000000 6.162613 6.475494 5.228586 5.328721 2.419213 3.655586 1.367076 3.729309 2.636231 2.883207 4.828636 4.312001 0.000000 1.365117 7.423808 7.653156 6.890896 3.696331 2.612198 3.677471 1.388208 2.438914 5.018306 3.382676 5.427068 4.993782 0.000000 4.186219 8.341393 7.806217 7.450376 3.686886 3.676042 2.598918 2.462748 1.376196 5.001972 5.003512 6.052350 3.354785 2.824462 0.000000 6.885637 4.338014 2.789660 3.120897 2.397487 3.771562 2.827228 4.682193 4.270199 1.435015 4.325432 2.599787 2.470239 6.068740 5.414943 0.000000 4.783317 2.683111 3.556842 2.453583 2.740505 2.400622 4.174263 3.839541 4.682118 2.463377 1.421371 1.391878 5.065544 4.764420 6.035296 3.834809 0.000000 7.069324 5.703064 4.126658 4.491034 2.738750 4.174784 2.403581 4.683158 3.862790 2.439712 5.066375 3.816091 1.435794 6.040806 4.751887 1.375898 4.892303 0.000000 2.351841 8.765378 8.824467 8.154150 4.696888 3.864007 4.267878 2.442141 2.805202 6.082463 4.779182 6.681018 5.421205 1.421824 2.446443 6.949166 6.134454 6.664885 0.000000 3.623683 9.144369 8.873024 8.374907 4.675013 4.249437 3.841430 2.808050 2.404638 6.058278 5.415364 6.922125 4.746537 2.420414 1.419446 6.662211 6.643683 6.116015 1.382131 0.000000 2.860886 4.713859 5.709307 4.624367 3.435238 2.163029 4.545013 3.001113 4.330784 3.985570 1.087049 3.436125 5.790667 3.309763 5.463861 5.412480 2.170862 6.126179 4.726566 5.607077 0.000000 6.717401 7.552345 6.223909 6.393631 3.429821 4.538476 2.156274 4.328950 3.008990 3.969684 5.790952 5.399461 1.087460 5.447881 3.276039 3.435944 6.125060 2.185920 5.605879 4.691222 6.699895 0.000000 5.272142 8.928612 8.150721 7.946767 4.238880 4.522513 2.918103 3.458550 2.153456 5.424056 5.887171 6.624472 3.222177 3.911225 1.086926 5.560889 6.794290 4.656636 3.421438 2.175525 6.441655 2.794685 0.000000 7.828709 4.044494 2.113921 2.844657 3.393836 4.683007 3.923655 5.710724 5.363924 2.184368 5.020306 2.880641 3.464271 7.089611 6.508666 1.096542 4.253541 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5.476324 3.270507 3.471399 6.166593 2.194167 5.616408 4.688779 6.749637 0.000000 5.351003 9.060082 8.265178 8.020008 4.268049 4.546097 2.948173 3.479222 2.181181 5.468902 5.941441 6.673043 3.233271 3.954562 1.094209 5.600808 6.852137 4.664210 3.454137 2.188510 6.527152 2.778917 0.000000 7.919912 4.200569 2.191083 2.929077 3.425692 4.718911 3.946921 5.757883 5.394177 2.194707 5.059101 2.914530 3.475483 7.160992 6.550527 1.089675 4.302723 2.170873 8.073339 7.807190 6.136037 4.359575 6.650687 0.000000 5.391392 2.292321 3.876655 2.585594 3.857223 3.429892 5.279733 4.826639 5.761697 3.461560 2.188144 2.144783 6.176287 5.606009 7.126002 4.754861 1.093423 5.924758 7.008774 7.652173 2.477924 7.246990 7.916259 5.016124 0.000000 8.209375 6.554702 4.668109 5.259708 3.861379 5.290771 3.414583 5.751040 4.806226 3.448213 6.183148 4.758804 2.181463 7.112181 5.530837 2.153388 5.939180 1.095544 7.621277 6.939206 7.262354 2.502794 5.236805 2.478320 6.878677 0.000000 2.570672 9.682386 9.918980 9.119472 5.751384 4.795589 5.372591 3.429688 3.915025 7.151151 5.571266 7.647579 6.541798 2.165305 3.464014 8.070768 6.974201 7.792237 1.093680 2.187400 5.364120 6.677022 4.365514 9.131500 7.707882 8.714201 0.000000 4.553575 10.353238 10.025842 9.514718 5.745896 5.375267 4.787876 3.923171 3.421251 7.137473 6.570834 8.054206 5.527362 3.437101 2.183645 7.640777 7.805190 6.942637 2.162469 1.095003 6.763391 5.261195 2.516939 8.728104 8.745876 7.648188 2.509493 0.000000 0.988066 6.675228 7.511338 6.443245 4.229017 2.796862 4.814090 2.575110 4.003836 5.264919 2.657038 5.120584 6.209083 1.990932 4.756908 6.587617 4.026640 6.950685 3.243950 4.434767 2.001474 6.888819 5.841024 7.459486 4.477810 8.037601 3.546074 5.377610 0.000000 0.7025489 0.2384231 0.1780116 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 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= 8542 LenP2D= 28607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.00D-05 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= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -893.938664796265 -894.005819235143 -0.067154438878 -888.672054382085 5.333764853058 -894.040546843326 -5.368492461241 -893.987140340722 0.053406502604 -894.283212928472 -0.296072587750 -894.301325935350 -0.018113006879 -894.310536085544 -0.009210150194 -894.311623036860 -0.001086951315 -894.312622287557 -0.000999250697 -894.313035364859 -0.000413077303 -894.313124098750 -0.000088733891 -894.313143443408 -0.000019344658 -894.313145663860 -0.000002220452 -894.313154717172 -0.000009053313 -894.313154961753 -0.000000244580 -894.313154946332 0.000000015420 -894.313155076932 -0.000000130600 -894.313155094736 -0.000000017803 -894.313155097453 -0.000000002717 -894.313155097715 -0.000000000262 -894.313155097760 -0.000000000045 -894.313155097748 0.000000000012 -894.313155098 23 8.912265730103e+02 -4.916092331019e+03 1.715224308246e+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= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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. -1.74547317e+00 -4.30452537e-01 -7.86793665e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 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 0.009801317 0.030373345 -0.000375996 0.042708369 0.085471773 -0.001156940 0.046563779 -0.085211147 0.001495881 -0.069867683 0.008651010 -0.000375732 -0.017898851 0.001114546 -0.000078388 -0.009605843 -0.025302840 0.000290625 -0.005683371 0.032809906 -0.000456086 0.002877413 -0.016120312 0.000207644 0.018043971 0.007458962 -0.000046179 0.009672002 -0.001869528 0.000070113 0.009918500 0.009603305 -0.000088369 -0.008383468 -0.008579841 0.000070718 0.008501916 -0.018378655 0.000272293 -0.014442810 -0.006995588 0.000064298 -0.012469792 -0.007639569 0.000065459 0.024219058 0.007144787 -0.000008867 0.002753684 0.019255750 -0.000253479 -0.014155979 -0.017233281 0.000177283 0.003161156 0.011504801 -0.000139497 -0.007997712 -0.017121410 0.000192968 0.001516407 0.007071202 -0.000087419 -0.003205418 -0.004067286 0.000043089 -0.000607136 -0.004970967 0.000062580 -0.005588831 -0.001041812 0.000003023 0.000285861 -0.005160641 0.000068295 0.002280016 -0.001448323 0.000028276 -0.001707590 0.001981954 -0.000046954 -0.002369273 0.000094678 -0.000000611 -0.008319691 -0.001394822 0.000001975 0.085471773 0.018855227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -894.332067984318 -894.332231752407 -0.000163768089 -894.332126883576 0.000104868831 -894.332235357677 -0.000108474101 -894.332246172552 -0.000010814875 -894.332232632191 0.000013540362 -894.332232079926 0.000000552265 -894.332232969189 -0.000000889263 -894.332233033774 -0.000000064586 -894.332233086785 -0.000000053010 -894.332233091381 -0.000000004596 -894.332233091824 -0.000000000443 -894.332233091998 -0.000000000175 -894.332233092026 -0.000000000027 -894.332233092 14 8.901587372621e+02 -4.880531953218e+03 1.698146684746e+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= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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. (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 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 -18.818058 -18.796994 -18.795782 -14.209592 -9.995178 -9.984030 -9.956222 -9.954478 -9.950095 -9.947757 -9.938913 -9.938249 -9.938000 -9.935943 -9.932320 -9.932048 -9.931040 -9.927197 -9.925229 -9.924429 -1.105546 -0.996838 -0.948931 -0.849986 -0.807870 -0.782701 -0.764762 -0.723027 -0.709559 -0.696417 -0.676273 -0.645121 -0.606961 -0.594740 -0.576653 -0.561115 -0.542760 -0.505435 -0.490309 -0.488836 -0.470721 -0.466166 -0.464722 -0.450046 -0.441089 -0.425508 -0.413774 -0.410158 -0.402339 -0.394481 -0.384075 -0.378824 -0.370527 -0.357995 -0.340364 -0.334382 -0.331665 -0.324610 -0.319787 -0.314953 -0.293834 -0.266804 -0.255181 -0.254149 -0.247892 -0.234511 -0.224339 -0.211880 -0.146993 -0.103310 -0.074129 -0.055781 -0.034202 -0.003294 -0.000785 0.021115 0.061245 0.079170 0.083353 0.096755 0.108055 0.111553 0.116908 0.123069 0.124568 0.134641 0.141308 0.161865 0.166406 0.168941 0.175456 0.181150 0.192926 0.197075 0.209657 0.216191 0.226043 0.230618 0.233082 0.245618 0.256641 0.259150 0.260828 0.265692 0.271906 0.289597 0.295823 0.296703 0.301238 0.306235 0.315956 0.318370 0.327364 0.330349 0.338072 0.346144 0.348637 0.351609 0.356781 0.359271 0.363083 0.369870 0.379309 0.384728 0.388427 0.398182 0.398564 0.409560 0.418828 0.422445 0.427639 0.443481 0.445664 0.467474 0.478188 0.483746 0.484582 0.512656 0.523863 0.527204 0.537026 0.554490 0.557778 0.568772 0.574901 0.582816 0.590765 0.595444 0.608046 0.612024 0.627441 0.637315 0.671049 0.678956 0.685159 0.694739 0.704585 0.707269 0.718979 0.741667 0.747620 0.782262 0.796038 0.808716 0.858825 0.869601 0.901425 0.919634 0.922002 0.934952 0.942454 0.953478 0.967946 0.969337 0.994516 1.011064 1.024760 1.043936 1.078642 1.104915 1.107983 1.131038 1.149763 1.159309 1.189718 1.201992 1.217850 1.233426 1.264047 1.279141 1.332113 1.389100 1.403633 1.420610 1.454131 1.559161 1.712927 1.764500 22.202619 22.435533 22.471553 22.528717 22.555743 22.571722 22.602816 22.611422 22.635990 22.663541 22.703251 22.710381 22.721806 22.745890 22.787286 22.808802 31.350024 41.455381 41.504417 41.563456 29.116513 29.116674 29.116756 22.047047 15.955810 15.954237 15.952337 15.953305 15.954434 15.953865 15.952655 15.951707 15.951398 15.954718 15.949287 15.955663 15.956002 15.954440 15.954330 15.954515 2.489503 2.586181 2.815786 1.496998 1.588807 1.565318 1.606760 1.762872 1.664808 1.774284 1.676975 1.899789 1.511686 1.718518 1.602075 1.569548 1.710848 1.678555 2.123991 1.488713 1.277272 1.687494 1.502334 1.573820 2.094344 1.389203 1.574388 1.538091 1.000679 1.549091 1.395521 1.450009 1.301631 1.673629 1.504167 1.706832 1.168387 1.588685 1.265861 1.812613 1.187632 2.303130 1.306981 2.376835 1.435529 2.594883 1.319458 1.513159 2.052983 1.926563 1.457514 1.647910 1.584362 1.553301 1.676815 1.712097 3.027896 1.368576 1.328983 1.566761 1.285962 1.937339 1.585497 1.593377 1.986043 1.765885 1.336025 2.109289 1.749421 1.708385 2.219336 1.401020 1.143064 1.415389 1.840055 1.226497 1.368109 1.598941 1.260664 1.895627 2.142923 1.727794 1.291898 1.298282 1.586765 1.846337 1.983655 1.350883 2.181856 1.370693 1.528740 1.582361 1.869582 1.414877 2.107818 1.445816 1.887322 2.013423 1.458073 1.872826 2.215209 1.744601 2.129227 1.521679 2.235405 2.098113 1.486209 2.173230 1.547162 2.113690 2.275778 1.514694 2.177089 2.381968 1.658866 2.081556 1.566398 2.395977 2.168397 1.675823 2.441442 2.269478 1.719474 2.220636 2.719639 2.230771 2.234163 1.743461 3.060130 2.935557 2.660573 3.346763 2.767274 2.654109 2.574975 2.538024 2.543336 2.694247 2.204464 2.276795 2.184871 2.347066 2.561931 2.449921 2.446432 2.403311 2.799705 2.952616 2.761851 2.759939 2.793280 2.824852 2.812223 2.837558 2.863045 2.511303 2.746762 2.818293 2.878665 3.047630 2.793302 2.580802 2.777795 2.859240 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13231 0.85942 0.95048 0.89244 1.12240 1.02641 1.30569 0.32855 0.27245 0.52277 1.13275 0.85883 0.99024 0.92931 1.27232 0.96513 1.05086 0.40152 0.23479 0.37669 1.13274 0.85885 0.98896 0.93301 1.24859 0.99834 1.04458 0.39051 0.24040 0.38038 1.15967 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0.97567 0.89192 0.73699 0.19645 0.04910 0.22603 1.17439 0.81397 0.75494 0.58046 0.93262 0.94578 0.72926 0.16735 0.15083 0.21301 1.17443 0.81408 0.75656 0.52418 0.90927 0.94644 0.74150 -0.05186 0.14596 0.24396 1.17434 0.81410 0.75106 0.54284 0.91543 0.92722 0.78423 0.12400 0.08125 0.24807 1.17443 0.81412 0.75797 0.52175 0.93969 0.91448 0.74202 0.10696 -0.01805 0.24048 0.51885 0.26018 0.51508 0.22893 0.51538 0.22656 0.50784 0.18876 0.50518 0.20899 0.51455 0.25296 0.50988 0.23275 0.51490 0.24958 0.48454 0.15465 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N 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 -0.412922 -0.212440 -0.216351 0.017275 -0.484541 0.398601 0.277098 -0.025135 0.299762 0.394270 -0.385514 0.263041 -0.414574 0.171787 -0.468951 -0.388354 -0.462597 -0.204520 -0.362525 -0.193839 0.220964 0.255984 0.258059 0.303400 0.285838 0.232492 0.257366 0.235522 0.360803 0.00000 -1.97782025e+00 -5.62597505e-01 9.26725958e-04 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0.000272389 -0.000011171 -0.000135053 0.000115821 -0.000003188 0.000119280 0.000211743 0.000003447 0.000174622 -0.000053193 0.000001627 -0.000017356 -0.000161586 0.000003369 -0.000427228 -0.000045537 -0.000006650 0.000277813 -0.000044501 0.000000831 -0.000145428 0.000096970 -0.000002862 -0.000085840 0.000089401 -0.000001061 -0.000021640 0.000019140 -0.000002782 -0.000035635 -0.000036928 0.000000780 -0.000002355 -0.000049142 0.000000152 0.000014045 0.000013532 -0.000000141 -0.000017383 -0.000015462 0.000001331 -0.000010149 -0.000010709 0.000000839 -0.000005201 -0.000029143 0.000001354 -0.000017337 -0.000027610 -0.000000884 -0.000161163 -0.000046235 0.000007602 254.17609999999985 AuxInfo=1/0/N:18,20,13,15,16,19,11,17,7,9,10,6,12,14,5,8,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7s8;s5;s6;s4s10;s7;s1s8;s9;s10;s11s12;s13s16;s14;s15s19;s11;s13;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000189315 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C16H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:18,20,13,15,16,19,11,17,7,9,10,6,12,14,5,8,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7s8;s5;s6;s4s10;s7;s1s8;s9;s10;s11s12;s13s16;s14;s15s19;s11;s13;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4221.inp" -scrdir="/scratch/" chk=000189315-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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| 0.001722 0.000238 0.004511 0.001206 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.527151e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1397.8943053614 218 516 218 68 68 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 0 254.17609999999985 AuxInfo=1/0/N:18,20,13,15,16,19,11,17,7,9,10,6,12,14,5,8,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7s8;s5;s6;s4s10;s7;s1s8;s9;s10;s11s12;s13s16;s14;s15s19;s11;s13;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.535153 0.000000 8.197050 2.274181 0.000000 7.200843 1.295103 1.294606 0.000000 4.551342 4.793522 4.296470 3.806480 0.000000 3.203260 5.013005 5.144238 4.331972 1.440143 0.000000 4.849398 6.152693 5.344582 5.076847 1.431200 2.358419 0.000000 2.486760 6.490453 6.502822 5.776955 2.340395 1.477470 2.364940 0.000000 3.780414 7.068966 6.604956 6.140979 2.340566 2.366437 1.481721 1.444735 0.000000 5.748194 3.722102 2.888471 2.571292 1.423385 2.546104 2.520744 3.723729 3.716937 0.000000 3.428140 4.136944 4.863135 3.789754 2.436124 1.404751 3.662054 2.668019 3.760290 2.923840 0.000000 5.812674 2.387485 2.391798 1.482356 2.408736 2.854301 3.769865 4.294608 4.710844 1.447885 2.479844 0.000000 6.234210 6.606529 5.321703 5.393294 2.436005 3.664240 1.396719 3.747469 2.651129 2.903967 4.857853 4.339573 0.000000 1.399809 7.524167 7.788979 6.958137 3.736392 2.647259 3.699389 1.412893 2.464762 5.087701 3.437639 5.490524 5.038767 0.000000 4.257456 8.470326 7.930973 7.525887 3.719433 3.701467 2.624260 2.480276 1.402147 5.055680 5.059851 6.107439 3.374375 2.860428 0.000000 6.974035 4.465987 2.858451 3.177514 2.428978 3.801318 2.857499 4.728690 4.306247 1.441209 4.355858 2.618187 2.493778 6.139441 5.465344 0.000000 4.842216 2.715518 3.628499 2.449822 2.764230 2.435382 4.186396 3.886634 4.715454 2.491201 1.423394 1.408042 5.103504 4.823206 6.096347 3.870175 0.000000 7.148965 5.856093 4.223928 4.573904 2.765841 4.196119 2.427856 4.712115 3.880137 2.463640 5.103338 3.853881 1.433223 6.094830 4.773102 1.404682 4.941456 0.000000 2.391656 8.863624 8.949595 8.214914 4.724438 3.886216 4.282075 2.449761 2.821419 6.138376 4.828381 6.733849 5.450566 1.420133 2.466765 7.005061 6.186645 6.699431 0.000000 3.693833 9.267999 9.004116 8.451091 4.710195 4.281788 3.863545 2.828283 2.427081 6.118154 5.479733 6.983653 4.769382 2.451551 1.422675 6.717583 6.710493 6.142211 1.407886 0.000000 2.936532 4.705356 5.773844 4.608423 3.462177 2.210203 4.566862 3.070249 4.384174 4.017754 1.096135 3.444106 5.839796 3.390605 5.550403 5.451623 2.159344 6.176927 4.807528 5.705452 0.000000 6.776569 7.694048 6.328161 6.469759 3.447288 4.542467 2.184219 4.333420 3.011832 3.998308 5.820107 5.434422 1.094938 5.476324 3.270507 3.471399 6.166592 2.194167 5.616407 4.688779 6.749637 0.000000 5.351003 9.060082 8.265178 8.020008 4.268050 4.546097 2.948174 3.479222 2.181182 5.468902 5.941440 6.673043 3.233271 3.954562 1.094209 5.600809 6.852136 4.664210 3.454137 2.188510 6.527152 2.778917 0.000000 7.919913 4.200570 2.191083 2.929077 3.425692 4.718911 3.946921 5.757884 5.394177 2.194706 5.059101 2.914530 3.475483 7.160992 6.550527 1.089674 4.302723 2.170873 8.073339 7.807189 6.136037 4.359575 6.650687 0.000000 5.391393 2.292321 3.876655 2.585594 3.857224 3.429893 5.279734 4.826639 5.761697 3.461561 2.188145 2.144783 6.176287 5.606009 7.126003 4.754861 1.093423 5.924758 7.008775 7.652173 2.477924 7.246990 7.916259 5.016125 0.000000 8.209375 6.554702 4.668109 5.259707 3.861378 5.290770 3.414582 5.751040 4.806226 3.448213 6.183147 4.758804 2.181463 7.112181 5.530838 2.153387 5.939180 1.095544 7.621277 6.939206 7.262353 2.502795 5.236805 2.478319 6.878677 0.000000 2.570671 9.682386 9.918979 9.119471 5.751384 4.795589 5.372591 3.429687 3.915025 7.151151 5.571265 7.647579 6.541797 2.165304 3.464013 8.070768 6.974200 7.792237 1.093679 2.187400 5.364120 6.677021 4.365514 9.131500 7.707882 8.714200 0.000000 4.553575 10.353239 10.025842 9.514717 5.745896 5.375268 4.787876 3.923171 3.421252 7.137474 6.570834 8.054206 5.527362 3.437101 2.183645 7.640778 7.805190 6.942638 2.162469 1.095003 6.763391 5.261195 2.516939 8.728104 8.745877 7.648188 2.509493 0.000000 0.988066 6.675228 7.511338 6.443245 4.229017 2.796863 4.814090 2.575110 4.003836 5.264919 2.657038 5.120584 6.209083 1.990932 4.756907 6.587617 4.026640 6.950685 3.243950 4.434767 2.001475 6.888819 5.841024 7.459486 4.477810 8.037600 3.546074 5.377610 0.000000 C16H9NO3 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 0 254.17609999999985 AuxInfo=1/0/N:18,20,13,15,16,19,11,17,7,9,10,6,12,14,5,8,4,1,2,3/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7s8;s5;s6;s4s10;s7;s1s8;s9;s10;s11s12;s13s16;s14;s15s19;s11;s13;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7025490 0.2384231 0.1780116 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= 8542 LenP2D= 28607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.00D-05 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= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -893.945484916268 -894.013461011849 -0.067976095582 -888.493457775815 5.520003236034 -894.005117291709 -5.511659515894 -893.784594278069 0.220523013641 -894.312797813564 -0.528203535495 -894.320514715807 -0.007716902243 -894.327263656796 -0.006748940989 -894.330825653185 -0.003561996389 -894.332094412818 -0.001268759634 -894.332185431447 -0.000091018629 -894.332216410680 -0.000030979233 -894.332238151077 -0.000021740397 -894.332245551693 -0.000007400616 -894.332232855033 0.000012696660 -894.332232785341 0.000000069692 -894.332232922271 -0.000000136929 -894.332232769488 0.000000152783 -894.332233218665 -0.000000449177 -894.332233232608 -0.000000013943 -894.332233233237 -0.000000000629 -894.332233233306 -0.000000000069 -894.332233233297 0.000000000009 -894.332233233 23 8.901587356623e+02 -4.880531969487e+03 1.698146695230e+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= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184655. 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= 1.13D-14 1.11D-09 XBig12= 2.38D+03 3.91D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.13D-14 1.11D-09 XBig12= 7.25D+02 9.06D+00. 87 vectors produced by pass 2 Test12= 1.13D-14 1.11D-09 XBig12= 2.60D+00 1.38D-01. 87 vectors produced by pass 3 Test12= 1.13D-14 1.11D-09 XBig12= 1.93D-03 5.37D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.11D-09 XBig12= 5.15D-07 7.91D-05. 24 vectors produced by pass 5 Test12= 1.13D-14 1.11D-09 XBig12= 5.33D-11 1.55D-06. 2 vectors produced by pass 6 Test12= 1.13D-14 1.11D-09 XBig12= 1.41D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 455 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.065 0.788 235.507 -0.006 0.016 70.153 930.875 -21.498 629.520 -0.034 0.159 107.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2303.700S 2017-10-24T14:58:21.000+02:00 -18.81806 -18.79699 -18.79578 -14.20959 -9.99518 -9.98403 -9.95622 -9.95448 -9.95010 -9.94776 -9.93891 -9.93825 -9.93800 -9.93594 -9.93232 -9.93205 -9.93104 -9.92720 -9.92523 -9.92443 -1.10555 -0.99684 -0.94893 -0.84999 -0.80787 -0.78270 -0.76476 -0.72303 -0.70956 -0.69642 -0.67627 -0.64512 -0.60696 -0.59474 -0.57665 -0.56112 -0.54276 -0.50544 -0.49031 -0.48884 -0.47072 -0.46617 -0.46472 -0.45005 -0.44109 -0.42551 -0.41377 -0.41016 -0.40234 -0.39448 -0.38407 -0.37882 -0.37053 -0.35800 -0.34036 -0.33438 -0.33166 -0.32461 -0.31979 -0.31495 -0.29383 -0.26680 -0.25518 -0.25415 -0.24789 -0.23451 -0.22434 -0.21188 -0.14699 -0.10331 -0.07413 -0.05578 -0.03420 -0.00329 -0.00079 0.02111 0.06124 0.07917 0.08335 0.09675 0.10806 0.11155 0.11691 0.12307 0.12457 0.13464 0.14131 0.16186 0.16641 0.16894 0.17546 0.18115 0.19293 0.19707 0.20966 0.21619 0.22604 0.23062 0.23308 0.24562 0.25664 0.25915 0.26083 0.26569 0.27191 0.28960 0.29582 0.29670 0.30124 0.30623 0.31596 0.31837 0.32736 0.33035 0.33807 0.34614 0.34864 0.35161 0.35678 0.35927 0.36308 0.36987 0.37931 0.38473 0.38843 0.39818 0.39856 0.40956 0.41883 0.42245 0.42764 0.44348 0.44566 0.46747 0.47819 0.48375 0.48458 0.51266 0.52386 0.52720 0.53703 0.55449 0.55778 0.56877 0.57490 0.58282 0.59077 0.59544 0.60805 0.61202 0.62744 0.63732 0.67105 0.67896 0.68516 0.69474 0.70458 0.70727 0.71898 0.74167 0.74762 0.78226 0.79604 0.80872 0.85883 0.86960 0.90142 0.91963 0.92200 0.93495 0.94245 0.95348 0.96795 0.96934 0.99452 1.01106 1.02476 1.04393 1.07864 1.10492 1.10798 1.13104 1.14976 1.15931 1.18972 1.20199 1.21785 1.23342 1.26405 1.27914 1.33211 1.38910 1.40363 1.42061 1.45413 1.55916 1.71293 1.76450 22.20262 22.43553 22.47155 22.52872 22.55574 22.57172 22.60282 22.61142 22.63599 22.66354 22.70325 22.71038 22.72181 22.74589 22.78729 22.80880 31.35002 41.45538 41.50442 41.56346 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N 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 -0.412922 -0.212440 -0.216351 0.017273 -0.484545 0.398606 0.277102 -0.025140 0.299762 0.394270 -0.385512 0.263044 -0.414574 0.171788 -0.468952 -0.388354 -0.462597 -0.204521 -0.362526 -0.193838 0.220964 0.255985 0.258058 0.303400 0.285838 0.232493 0.257367 0.235521 0.360803 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 O O N C C C C C C C C C C C C C C C C -0.052119 -0.212440 -0.216351 0.017273 -0.484545 0.398606 0.277102 -0.025140 0.299762 0.394270 -0.164548 0.263044 -0.158589 0.171788 -0.210894 -0.084954 -0.176759 0.027971 -0.105159 0.041683 0.00000 1.97808304e+00 5.61651010e-01 6.93863523e-04 3.65065264e+02 7.87612470e-01 2.35507014e+02 -6.07854833e-03 1.63382358e-02 7.01526510e+01 -6.4071 -4.3173 -1.0305 -0.0008 0.0004 0.0005 33.7073 57.8845 65.0081 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 33.7036 57.8800 64.9758 123.0954 148.2062 176.6178 225.7839 230.5142 261.6065 293.4531 297.9015 320.1621 346.3858 375.0364 434.3580 457.3656 461.5330 490.8675 520.1763 539.7439 558.5260 576.0224 585.9004 612.1431 636.0164 640.6492 648.1206 694.5674 730.9340 737.1731 775.5680 784.3000 792.5911 796.2386 826.7896 842.1680 883.5509 901.3394 936.1239 939.4310 974.9907 977.4324 1002.2445 1031.1071 1039.1211 1051.2243 1099.3804 1122.6718 1147.2175 1160.9882 1181.8944 1191.6055 1194.7899 1213.6734 1265.9290 1283.5480 1297.3924 1331.5517 1353.8798 1392.1432 1397.5855 1411.0908 1426.8472 1449.3692 1467.8036 1477.0703 1494.4904 1584.2683 1596.8777 1602.3633 1617.6855 1622.6819 3122.9069 3137.1622 3141.3499 3156.8928 3159.4212 3178.8571 3178.9279 3212.7661 3602.1909 13.8081 6.2673 4.2393 4.4068 7.6229 4.0213 3.5580 8.7894 4.0285 6.9639 1.5241 5.9850 4.5894 8.8008 4.8691 7.1848 3.1165 6.4083 3.7965 6.9152 6.6804 4.8163 5.8614 6.8212 5.1531 8.1379 3.3550 5.4886 2.6620 8.6072 6.9593 2.3145 6.0632 1.4320 1.5259 2.6433 7.1335 1.4682 6.2860 1.4515 1.3672 1.3666 1.3562 4.3709 2.6299 2.1063 2.1782 1.4053 2.3474 1.7308 1.4915 2.3203 1.8643 1.8969 3.4913 2.4056 1.7938 2.7213 4.7087 2.7528 3.5554 4.2388 4.2092 3.5957 4.0209 4.7279 4.3491 7.1741 8.4820 7.2956 7.8207 7.1472 1.0906 1.0882 1.0872 1.0953 1.0941 1.0943 1.0956 1.0938 1.0657 0.0092 0.0124 0.0105 0.0393 0.0987 0.0739 0.1069 0.2752 0.1624 0.3533 0.0797 0.3615 0.3244 0.7293 0.5412 0.8855 0.3911 0.9097 0.6052 1.1869 1.2278 0.9416 1.1855 1.5060 1.2282 1.9679 0.8303 1.5601 0.8379 2.7558 2.4664 0.8388 2.2441 0.5349 0.6145 1.1046 3.2811 0.7028 3.2456 0.7547 0.7658 0.7693 0.8026 2.7380 1.6731 1.3714 1.5511 1.0435 1.8202 1.3745 1.2275 1.9412 1.5680 1.6463 3.2965 2.3351 1.7789 2.8427 5.0852 3.1434 4.0916 4.9728 5.0490 4.4503 5.1039 6.0774 5.7231 10.6090 12.7436 11.0366 12.0582 11.0880 6.2669 6.3103 6.3209 6.4312 6.4347 6.5153 6.5230 6.6516 8.1476 0.0000 2.2968 0.8794 0.2833 3.3823 0.1624 15.3359 0.5667 3.2654 0.2087 112.0873 4.3780 6.2536 3.0947 0.2379 0.2654 2.3933 13.0812 0.6478 9.4506 0.2753 3.2882 1.4284 3.6627 1.5044 0.5183 0.0729 12.1432 5.1578 19.8263 1.4656 5.9164 4.3813 143.9465 29.8227 8.5696 30.1110 0.1092 6.1820 0.0137 1.4705 4.1222 2.1784 5.1605 28.6958 3.3339 8.9126 131.2579 13.7378 232.8601 121.1492 143.1620 247.6731 144.6948 0.5057 12.1710 1.5164 29.1794 67.8314 1.4615 23.7542 2.0942 12.6162 37.7615 14.3312 38.0522 71.8745 83.0149 29.5526 111.6114 7.6635 23.9429 24.8685 9.9585 2.4567 10.7065 21.0886 1.4973 15.3721 6.2411 16.4529 8 8 8 7 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 0.00 -0.16 0.00 0.00 0.60 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