Gaussian 09 GINC-KIMIK2019 CBGUSER 000189314 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:18,20,15,16,12,19,11,17,9,6,10,7,13,14,5,8,4,1,2,3/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;s7;s6s8;s5;s6;s7;s4s10;s1s8;s9;s10;s11s13;s12s16;s14;s15s19;s11;s12;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5824.inp" -scrdir="/scratch/" chk=000189314.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 000189314 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 12 13 14 15 15 16 16 17 18 19 19 20 14 29 4 4 13 6 7 10 9 11 8 12 9 14 15 13 16 17 21 18 22 17 19 20 23 18 24 25 26 20 27 28 1.3675 0.9966 1.2232 1.2197 1.4775 1.4395 1.4456 1.3977 1.4827 1.3716 1.4695 1.3682 1.4468 1.3868 1.3769 1.4387 1.4339 1.4246 1.0884 1.4348 1.0864 1.3903 1.4224 1.4192 1.0871 1.376 1.0958 1.0999 1.0924 1.3822 1.0898 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 8 7 7 9 6 6 8 5 5 13 6 6 17 7 7 18 4 4 10 1 1 8 9 9 20 10 10 18 11 11 13 12 12 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 13 13 7 10 10 9 11 11 8 12 12 9 14 14 8 15 15 13 16 16 17 21 21 18 22 22 10 17 17 8 19 19 20 23 23 18 24 24 13 25 25 16 26 26 20 27 27 19 28 28 111.8287 124.0145 116.999 118.9865 111.3652 124.8009 123.8339 105.9619 118.8983 135.1398 105.6958 118.768 135.5362 109.0675 132.4898 118.4428 107.9096 130.7141 121.3764 114.5217 115.8799 129.5984 118.1054 122.3921 119.5025 118.1512 122.6704 119.1783 121.2105 117.6756 121.1139 124.3043 115.0807 120.6149 118.5549 121.5525 119.8926 120.3855 118.7369 120.8776 122.5598 118.2564 119.1837 122.9815 117.4142 119.6043 119.4687 118.5151 122.0161 121.5423 118.6634 119.7944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 12 12 5 5 8 8 7 7 14 14 7 7 9 9 6 6 8 8 5 5 16 16 5 5 13 13 6 6 21 21 7 7 22 22 4 4 10 10 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 13 13 13 13 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 8 19 10 17 10 17 9 11 9 11 8 12 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8548 LenP2D= 28756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.19D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00666 0.01420 0.01493 0.01525 0.01686 0.01707 0.01724 0.01749 0.01771 0.01825 0.01919 0.01934 0.01965 0.01988 0.02037 0.02045 0.02067 0.02068 0.02094 0.02122 0.02125 0.02187 0.02197 0.02218 0.02255 0.09615 0.14340 0.15795 0.16000 0.16000 0.16000 0.16000 0.16006 0.16021 0.16447 0.19141 0.22058 0.22159 0.22645 0.23276 0.23604 0.24154 0.24857 0.24927 0.24985 0.25000 0.25294 0.25359 0.28160 0.31759 0.32715 0.33633 0.34063 0.34534 0.34602 0.34833 0.35020 0.35159 0.35218 0.35504 0.35904 0.37157 0.37345 0.38360 0.39183 0.40321 0.40552 0.41313 0.43757 0.45728 0.46438 0.47289 0.47654 0.48684 0.49228 0.49947 0.51063 0.51773 0.61212 0.71595 0.94697 RFO step: Lambda=-3.34355547D-06. 1 2 0.00040758 0.00000037 0.00000025 0.00000010 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 2.64779 1.86730 2.44622 2.44627 2.80353 2.71002 2.71604 2.68971 2.79129 2.64629 2.80570 2.64614 2.72622 2.66452 2.65483 2.73572 2.72359 2.68989 2.06767 2.70994 2.07313 2.66364 2.68539 2.68426 2.06799 2.65107 2.05886 2.06606 2.07016 2.66230 2.06730 2.06876 1.94825 2.14402 2.06556 2.07361 1.92786 2.18177 2.17355 1.86986 2.07441 2.33891 1.85664 2.05846 2.36808 1.88973 2.31701 2.07644 1.88069 2.28159 2.12091 1.98897 2.02539 2.26883 2.06590 2.13181 2.08547 2.07091 2.15654 2.05573 2.13696 2.02173 2.12449 2.16880 2.02511 2.08927 2.06589 2.11677 2.10052 2.08870 2.09140 2.10308 2.13083 2.10171 2.05065 2.14935 2.06654 2.06730 2.10245 2.06341 2.11733 2.11140 2.09281 2.07897 0.00028 -3.14126 -3.14099 0.00074 0.00024 -3.14122 -0.00004 -3.14146 3.14139 -0.00002 0.00010 -3.14154 -3.14134 0.00021 0.00000 -3.14159 3.14142 -0.00017 -0.00003 -3.14132 3.14135 0.00006 0.00002 3.14151 -3.14133 0.00015 -0.00011 3.14107 3.14153 -0.00048 -0.00010 3.14145 3.14144 -0.00020 0.00009 3.14141 -3.14116 0.00016 0.00050 -3.14115 -3.14154 0.00000 3.14107 -0.00036 -0.00019 3.14157 -3.14143 0.00002 0.00016 -3.14158 0.00004 -3.14159 -3.14155 0.00001 -0.00001 3.14149 -3.14150 0.00001 -0.00003 3.14154 -3.14158 0.00000 3.14144 -0.00006 -0.00001 -3.14152 3.14141 -0.00007 -0.00013 3.14157 0.00005 -3.14149 3.14148 -0.00006 0.00006 -3.14151 -3.14150 0.00011 0.00011 -3.14153 3.14159 -0.00005 -0.00018 -0.00017 -0.00009 -0.00001 -0.00078 0.00002 0.00008 -0.00005 0.00005 0.00000 0.00005 -0.00001 0.00008 0.00006 -0.00005 0.00042 0.00023 -0.00007 0.00004 0.00019 0.00003 0.00023 0.00015 0.00015 0.00005 -0.00014 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00015 0.00020 -0.00006 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00003 -0.00005 -0.00002 -0.00004 0.00006 0.00021 -0.00006 -0.00015 0.00006 -0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00005 0.00035 -0.00040 0.00009 -0.00012 0.00003 -0.00002 0.00001 0.00001 0.00008 -0.00005 -0.00003 0.00018 -0.00011 -0.00006 -0.00006 0.00001 0.00005 -0.00003 0.00004 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 -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 -0.00022 0.00043 -0.00041 -0.00028 -0.00240 0.00011 0.00045 -0.00011 0.00033 -0.00057 -0.00001 -0.00049 0.00017 -0.00025 -0.00037 0.00039 -0.00001 -0.00008 -0.00020 -0.00003 -0.00034 0.00013 0.00019 -0.00023 -0.00019 -0.00050 0.00004 0.00010 -0.00002 -0.00029 -0.00020 -0.00003 0.00078 -0.00006 0.00004 0.00002 0.00011 -0.00008 -0.00003 -0.00018 0.00000 0.00018 -0.00007 0.00007 0.00000 0.00003 0.00016 -0.00019 0.00011 -0.00007 -0.00004 0.00031 -0.00034 0.00003 0.00007 -0.00043 0.00036 -0.00002 -0.00033 0.00035 0.00001 0.00066 -0.00066 -0.00034 0.00011 0.00023 0.00015 -0.00024 0.00009 0.00039 -0.00016 -0.00024 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0.00006 -0.00005 -0.00011 0.00002 0.00031 0.00009 0.00010 -0.00085 -0.00110 0.00089 0.00020 -0.00008 -0.00007 0.00014 0.00024 -0.00016 -0.00008 -0.00004 0.00007 -0.00003 0.00006 0.00005 -0.00011 -0.00018 -0.00011 0.00029 0.00073 -0.00018 -0.00055 0.00010 0.00018 -0.00027 0.00001 0.00001 -0.00001 0.00058 0.00077 -0.00135 0.00056 -0.00059 0.00003 -0.00023 0.00016 0.00006 0.00019 -0.00015 -0.00004 0.00074 -0.00048 -0.00027 -0.00022 0.00002 0.00020 0.00001 -0.00005 0.00004 0.00001 -0.00011 0.00010 -0.00004 -0.00003 0.00027 0.00022 0.00009 0.00004 -0.00002 -0.00004 -0.00001 -0.00002 0.00005 0.00003 0.00003 0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00005 -0.00004 -0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00000 -0.00003 0.00003 -0.00004 -0.00010 -0.00007 -0.00013 0.00001 0.00003 0.00003 0.00006 -0.00003 0.00003 -0.00005 0.00001 0.00005 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00001 0.00011 0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00045 -0.00027 -0.00002 0.00019 -0.00404 0.00002 0.00035 -0.00013 0.00017 -0.00023 0.00015 -0.00025 0.00020 0.00002 -0.00022 0.00146 0.00056 -0.00041 0.00006 0.00040 -0.00002 0.00072 0.00031 0.00021 0.00010 -0.00044 -0.00001 -0.00001 -0.00001 0.00002 -0.00011 0.00007 -0.00007 -0.00116 0.00093 0.00022 0.00003 -0.00015 0.00011 0.00006 -0.00015 0.00010 -0.00011 0.00014 -0.00002 0.00009 0.00021 -0.00030 -0.00007 -0.00018 0.00025 0.00104 -0.00052 -0.00052 0.00017 -0.00025 0.00008 -0.00002 -0.00032 0.00034 0.00059 0.00142 -0.00201 0.00022 -0.00049 0.00027 -0.00008 -0.00007 0.00016 0.00058 -0.00031 -0.00027 0.00110 -0.00054 -0.00056 -0.00030 0.00004 0.00025 -0.00025 0.00052 -0.00027 0.00012 -0.00014 0.00002 -0.00005 -0.00004 0.00032 0.00028 0.00046 0.00042 -0.00002 -0.00004 0.00000 -0.00002 0.00004 0.00003 0.00002 0.00002 0.00003 -0.00002 0.00006 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00002 0.00000 0.00004 -0.00003 -0.00009 -0.00009 -0.00015 0.00001 0.00005 0.00003 0.00006 -0.00002 0.00003 -0.00004 0.00002 0.00004 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00010 0.00004 0.00000 0.00000 0.00002 0.00002 2.64734 1.86703 2.44620 2.44646 2.79949 2.71004 2.71638 2.68959 2.79146 2.64606 2.80586 2.64590 2.72642 2.66454 2.65460 2.73718 2.72415 2.68947 2.06773 2.71034 2.07311 2.66437 2.68570 2.68447 2.06809 2.65063 2.05884 2.06605 2.07016 2.66232 2.06719 2.06883 1.94818 2.14286 2.06649 2.07383 1.92789 2.18163 2.17367 1.86992 2.07426 2.33901 1.85653 2.05860 2.36806 1.88982 2.31722 2.07614 1.88061 2.28141 2.12116 1.99001 2.02487 2.26830 2.06606 2.13156 2.08556 2.07090 2.15622 2.05606 2.13755 2.02315 2.12248 2.16902 2.02463 2.08954 2.06581 2.11669 2.10068 2.08928 2.09110 2.10280 2.13194 2.10116 2.05009 2.14905 2.06658 2.06755 2.10220 2.06394 2.11705 2.11152 2.09267 2.07899 0.00022 -3.14130 -3.14067 0.00102 0.00070 -3.14080 -0.00007 -3.14150 3.14139 -0.00004 0.00014 -3.14150 -3.14132 0.00022 0.00003 3.14157 3.14147 -0.00017 -0.00003 -3.14132 3.14137 0.00008 0.00002 3.14149 -3.14136 0.00011 -0.00015 3.14104 3.14150 -0.00050 -0.00010 3.14145 3.14143 -0.00020 0.00011 3.14144 -3.14114 0.00018 0.00049 -3.14117 -3.14154 -0.00002 3.14105 -0.00036 -0.00020 3.14157 -3.14149 -0.00001 0.00016 -3.14154 0.00001 3.14151 3.14154 -0.00014 0.00000 3.14154 -3.14147 0.00007 -0.00005 3.14158 3.14157 0.00002 3.14148 -0.00006 -0.00001 -3.14155 3.14140 -0.00010 -0.00012 3.14156 0.00005 -3.14149 3.14147 -0.00007 0.00011 -3.14153 -3.14140 0.00015 0.00011 -3.14153 -3.14158 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000780 0.000099 0.002958 0.000408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.565278e-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 12 13 14 15 15 16 16 17 18 19 19 20 14 29 4 4 13 6 7 10 9 11 8 12 9 14 15 13 16 17 21 18 22 17 19 20 23 18 24 25 26 20 27 28 1.4012 0.9881 1.2945 1.2945 1.4836 1.4341 1.4373 1.4233 1.4771 1.4004 1.4847 1.4003 1.4427 1.41 1.4049 1.4477 1.4413 1.4234 1.0942 1.434 1.0971 1.4095 1.421 1.4204 1.0943 1.4029 1.0895 1.0933 1.0955 1.4088 1.094 1.0947 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-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 = 0.0001|-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 9 5 5 8 7 7 9 6 6 8 5 5 13 6 6 17 7 7 18 4 4 10 1 1 8 9 9 20 10 10 18 11 11 13 12 12 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 13 13 7 10 10 9 11 11 8 12 12 9 14 14 8 15 15 13 16 16 17 21 21 18 22 22 10 17 17 8 19 19 20 23 23 18 24 24 13 25 25 16 26 26 20 27 27 19 28 28 111.6263 122.8432 118.3478 118.809 110.4581 125.0065 124.5354 107.1352 118.855 134.0098 106.3778 117.941 135.6812 108.2735 132.7551 118.9713 107.7554 130.7253 121.5194 113.9594 116.0464 129.9942 118.3672 122.144 119.4888 118.6547 123.5608 117.7845 122.4389 115.8368 121.7243 124.2631 116.0304 119.7065 118.3669 121.282 120.3512 119.6739 119.8286 120.4975 122.0876 120.4188 117.4935 123.1486 118.4038 118.4476 120.4614 118.2248 121.3138 120.9746 119.9092 119.1162 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-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 = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 5 5 12 12 5 5 8 8 7 7 14 14 7 7 9 9 6 6 8 8 5 5 16 16 5 5 13 13 6 6 21 21 7 7 22 22 4 4 10 10 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 13 13 13 13 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 8 19 10 17 10 17 9 11 9 11 8 12 8 12 13 16 13 16 8 15 8 15 17 21 17 21 9 14 9 14 18 22 18 22 6 15 6 15 1 19 1 19 20 23 20 23 4 17 4 17 18 24 18 24 13 25 13 25 16 26 16 26 11 25 11 25 20 27 20 27 19 28 19 28 12 26 12 26 15 28 15 0.0158 -179.981 -179.9656 0.0424 0.0135 -179.9784 -0.0025 -179.9922 179.9887 -0.0011 0.0055 -179.9968 -179.9857 0.012 -0.0001 180.0001 179.9898 -0.01 -0.0016 -179.9842 179.9859 0.0033 0.0014 179.9951 -179.985 0.0088 -0.0064 179.9698 179.9965 -0.0273 -0.0056 179.9915 179.9912 -0.0116 0.005 179.9895 -179.9751 0.0094 0.0288 -179.9744 -179.9969 -0.0002 179.9699 -0.0209 -0.0106 179.9986 -179.9906 0.0009 0.0092 -179.9993 0.002 180.0004 180.0022 0.0006 -0.0007 179.9943 -179.9946 0.0004 -0.0018 179.9972 180.0009 -0.0002 179.9914 -0.0036 -0.0005 -179.9956 179.9895 -0.0042 -0.0074 179.9988 0.0028 -179.9943 179.9937 -0.0034 0.0036 -179.9953 -179.9948 0.0063 0.0062 -179.9967 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:18,20,15,16,12,19,11,17,9,6,10,7,13,14,5,8,4,1,2,3/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;s7;s6s8;s5;s6;s7;s4s10;s1s8;s9;s10;s11s13;s12s16;s14;s15s19;s11;s12;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.180645 0.000000 8.368984 2.157054 0.000000 8.189246 1.223151 1.219699 0.000000 4.494934 4.691983 4.202297 3.765754 0.000000 4.802779 4.925488 5.042866 4.294288 1.439535 0.000000 3.150394 6.055857 5.257868 5.039963 1.445620 2.382931 0.000000 2.435273 6.959444 6.493279 6.084853 2.323534 2.368776 1.469544 0.000000 3.724393 6.407688 6.402041 5.740115 2.333394 1.482741 2.375267 1.446791 0.000000 5.658514 3.619801 2.818856 2.540861 1.397705 2.514457 2.508671 3.675088 3.690229 0.000000 6.164054 4.106380 4.789741 3.792092 2.421172 1.371644 3.660559 3.728918 2.638778 2.900584 0.000000 3.372591 6.476097 5.230345 5.330611 2.421905 3.655204 1.368213 2.627078 3.732012 2.882571 4.827418 0.000000 6.874860 2.306520 2.327523 1.477519 2.385929 2.819262 3.759966 4.671223 4.262961 1.438709 2.468651 4.310601 0.000000 1.367462 8.346173 7.821266 7.460802 3.695119 3.672665 2.614515 1.386757 2.434639 5.013940 4.992384 3.383334 6.056196 0.000000 4.188512 7.401217 7.640018 6.874685 3.688376 2.599589 3.683217 2.462425 1.376921 5.009536 3.354012 5.004200 5.407541 2.824520 0.000000 5.749064 4.338682 2.791439 3.122328 2.399811 3.769121 2.829879 4.260220 4.692844 1.433866 4.325400 2.470163 2.599168 5.435123 6.065193 0.000000 7.065978 2.682266 3.556543 2.454411 2.738435 2.398332 4.175714 4.677360 3.856559 2.463728 1.424606 5.065259 1.390283 6.033186 4.741006 3.833937 0.000000 4.799758 5.703772 4.128710 4.492609 2.740878 4.172444 2.404798 3.851876 4.688840 2.438339 5.065102 1.434800 3.814916 4.777478 6.044144 1.376047 4.891234 0.000000 2.354177 9.159196 8.896795 8.395372 4.695879 4.263802 3.867688 2.440359 2.800622 6.081117 5.418746 4.780139 6.937308 1.422390 2.444792 6.690168 6.654468 6.147194 0.000000 3.627141 8.737520 8.803897 8.131280 4.676712 3.841144 4.256746 2.808609 2.403793 6.063303 4.745749 5.417745 6.654017 2.422407 1.419207 6.934816 6.105724 6.656176 1.382204 0.000000 6.715561 4.720461 5.715114 4.631798 3.431315 2.159981 4.542513 4.325402 3.008394 3.988257 1.088394 5.788789 3.439191 5.442999 3.270522 5.413790 2.177443 6.125294 5.598998 4.685338 0.000000 2.867567 7.551270 6.222820 6.393506 3.432866 4.540329 2.158037 3.005668 4.331164 3.967810 5.790720 1.086424 5.397013 3.314882 5.468089 3.432973 6.124830 2.181488 4.732400 5.613795 6.698989 0.000000 5.274663 7.321096 7.864459 6.968320 4.239640 2.919635 4.529136 3.457956 2.155050 5.433646 3.219982 5.886935 5.554298 3.911485 1.087100 6.636732 4.643086 6.800503 3.420605 2.175717 2.787477 6.444992 0.000000 6.799987 4.046537 2.116885 2.846619 3.395615 4.680263 3.925557 5.353323 5.721956 2.183495 5.021124 3.463039 2.881545 6.528409 7.083719 1.095811 4.253212 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4.198077 2.186833 2.927713 3.427605 4.710402 3.962344 5.407566 5.763391 2.196899 5.064116 3.476280 2.918236 6.601203 7.150524 1.089501 4.308686 2.169442 7.847465 8.077305 6.145443 4.339891 7.646526 0.000000 8.208068 2.292281 3.877785 2.586758 3.861509 3.422366 5.288902 5.751258 4.810788 3.464633 2.190294 6.176301 2.145925 7.109159 5.533703 4.756635 1.093312 5.923289 7.617399 6.940001 2.515614 7.256244 5.236781 5.019690 0.000000 5.388621 6.550010 4.663089 5.255649 3.856895 5.281487 3.421353 4.824311 5.760865 3.445078 6.183076 2.179704 4.756953 5.602977 7.128824 2.152285 5.940574 1.095483 7.006568 7.655672 7.252999 2.466539 7.916869 2.477768 6.878642 0.000000 2.570316 10.333354 10.029790 9.505794 5.747588 5.360462 4.800508 3.427030 3.907000 7.144582 6.530440 5.577781 8.041303 2.164850 3.459607 7.671616 7.775976 6.989743 1.093968 2.187138 6.665663 5.370165 4.363795 8.759560 8.710672 7.704215 0.000000 4.557642 9.636471 9.897213 9.086521 5.749327 4.782822 5.387623 3.928605 3.422224 7.143820 5.519318 6.581289 7.615601 3.441499 2.183319 8.082684 6.926275 7.821078 2.164292 1.094740 5.252346 6.772948 2.519286 9.140196 7.650777 8.749003 2.510165 0.000000 0.988132 8.939597 7.914899 7.819252 4.224897 4.805215 2.796672 2.571020 3.997272 5.250513 6.203971 2.664429 6.565632 1.990016 4.756769 5.143530 6.945914 4.046819 3.244567 4.438587 6.883811 2.008788 5.840397 6.140696 8.033778 4.473831 3.545316 5.380757 0.000000 0.7734789 0.2265619 0.1752337 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 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= 8529 LenP2D= 28569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.80D-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 -893.936574912456 -894.020886908072 -0.084311995616 -892.430531860423 1.590355047649 -894.182366335047 -1.751834474624 -894.249343401858 -0.066977066811 -894.262432419509 -0.013089017651 -894.310235921646 -0.047803502137 -894.311909127765 -0.001673206119 -894.313039031018 -0.001129903253 -894.313212494944 -0.000173463925 -894.313223697086 -0.000011202142 -894.313130537646 0.000093159440 -894.313130252908 0.000000284738 -894.313130851373 -0.000000598465 -894.313130861792 -0.000000010419 -894.313130914968 -0.000000053177 -894.313130926889 -0.000000011920 -894.313130927096 -0.000000000208 -894.313130927170 -0.000000000073 -894.313130927123 0.000000000046 -894.313130927 20 8.912213198489e+02 -4.912595625172e+03 1.713487404592e+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. -1.66674533e+00 -5.15806890e-02 -1.08777726e-02 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 -0.000984652 0.030678311 -0.000371424 0.055882346 -0.077143324 0.001360107 0.032439721 0.092279337 -0.000922531 -0.068854622 -0.020313655 -0.000262279 -0.015996984 -0.003289293 -0.000066985 -0.019877934 0.025833446 -0.000421101 0.000979784 -0.030363176 0.000342760 0.008113411 -0.011871481 0.000180432 0.016436834 0.013696006 -0.000062594 0.008245433 0.001773622 0.000031675 0.012525763 -0.012532697 0.000217381 0.007817297 0.016677392 -0.000131978 -0.007943150 0.008677940 -0.000143527 -0.011021550 -0.011516026 0.000090064 -0.010427636 -0.012253343 0.000060557 0.023951709 -0.001794150 0.000186468 0.003265788 -0.018973695 0.000243565 -0.015668001 0.015876457 -0.000285995 -0.000860494 0.012293242 -0.000132944 -0.000579141 -0.019893213 0.000216310 -0.000496195 -0.003894676 0.000042679 -0.002608887 0.007377933 -0.000098770 0.001179411 -0.004825512 0.000062532 -0.005305058 0.000392587 -0.000035070 -0.000607690 0.005160797 -0.000061249 0.002085832 0.001763367 -0.000009206 -0.002197395 0.001137707 -0.000040544 -0.002372991 -0.000958139 0.000004239 -0.007120947 -0.003995764 0.000007429 0.092279337 0.018958485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -894.332115740428 -894.332123246752 -0.000007506324 -894.332124393328 -0.000001146576 -894.332132556492 -0.000008163164 -894.332134281901 -0.000001725409 -894.332134646999 -0.000000365098 -894.332134663836 -0.000000016837 -894.332134668463 -0.000000004627 -894.332134668919 -0.000000000455 -894.332134668943 -0.000000000025 -894.332134668943 0.000000000000 -894.332134669 11 8.901586682265e+02 -4.877806221998e+03 1.696792748647e+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. (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 -18.814472 -18.797229 -18.796192 -14.209856 -9.992001 -9.983922 -9.955164 -9.948533 -9.946508 -9.945632 -9.943229 -9.943133 -9.938578 -9.937415 -9.934804 -9.932742 -9.929332 -9.928074 -9.927140 -9.925687 -1.106024 -0.993173 -0.949387 -0.849981 -0.807147 -0.784718 -0.762789 -0.723408 -0.708858 -0.698445 -0.675149 -0.645001 -0.607928 -0.593104 -0.576601 -0.560872 -0.540401 -0.505765 -0.490869 -0.488699 -0.476005 -0.466391 -0.463233 -0.444686 -0.436987 -0.430222 -0.415910 -0.409334 -0.401696 -0.395787 -0.384353 -0.376538 -0.369620 -0.357952 -0.343409 -0.329965 -0.329428 -0.327345 -0.322186 -0.314500 -0.291993 -0.267072 -0.255466 -0.254314 -0.248272 -0.234700 -0.225837 -0.210063 -0.147206 -0.103181 -0.074147 -0.055895 -0.034437 0.000158 0.000751 0.020048 0.055433 0.079012 0.089789 0.092814 0.109776 0.112011 0.117944 0.123974 0.124174 0.131029 0.144521 0.155072 0.159029 0.172891 0.177862 0.184607 0.196540 0.199693 0.212364 0.219408 0.223529 0.228090 0.233723 0.244862 0.249285 0.260224 0.260713 0.265421 0.268698 0.291405 0.291573 0.297069 0.301957 0.306038 0.314312 0.321056 0.330020 0.330214 0.339913 0.346473 0.349492 0.355877 0.356757 0.361811 0.366134 0.368445 0.375889 0.384548 0.390810 0.397941 0.398172 0.411699 0.415036 0.420114 0.429307 0.440437 0.445250 0.460361 0.481293 0.485961 0.496981 0.505715 0.518751 0.523072 0.538759 0.555319 0.558136 0.567030 0.575236 0.583649 0.589008 0.595625 0.607471 0.613228 0.634771 0.640524 0.668531 0.678630 0.678779 0.693014 0.706964 0.708025 0.721293 0.741174 0.745862 0.784789 0.793123 0.815746 0.851881 0.873318 0.906852 0.914833 0.921988 0.929492 0.942195 0.958236 0.966276 0.983089 1.004303 1.010362 1.027381 1.032673 1.054282 1.092558 1.117076 1.130270 1.142911 1.166642 1.189243 1.209563 1.232891 1.238011 1.249543 1.269032 1.343606 1.386171 1.403230 1.428538 1.448116 1.559447 1.714951 1.765042 22.202816 22.435445 22.471417 22.529060 22.560611 22.573815 22.591187 22.616007 22.636214 22.667264 22.701065 22.705372 22.724136 22.745921 22.787204 22.809493 31.349639 41.455233 41.507161 41.563380 29.116594 29.116656 29.116738 22.047040 15.955728 15.954279 15.953306 15.951581 15.952344 15.954064 15.954236 15.954816 15.952399 15.951817 15.955446 15.949343 15.955896 15.954390 15.954439 15.954600 2.490342 2.584011 2.816303 1.495596 1.593662 1.553481 1.613590 1.755483 1.669096 1.763402 1.703248 1.872526 1.557338 1.677057 1.578768 1.640049 1.685279 1.652249 1.563291 2.140782 1.318763 1.689652 1.270528 2.135325 1.638729 1.436802 1.593740 1.472029 0.986549 1.540470 1.398847 1.434336 1.290627 1.660323 1.544267 1.612431 1.083764 1.649692 1.363232 1.847689 1.173206 2.307093 1.290569 2.377971 1.476117 2.595895 1.292086 1.537335 2.038301 1.948166 1.455783 1.630082 1.570772 1.743232 1.528392 1.662980 2.748504 1.357967 1.754679 1.358639 1.602875 1.939788 1.306595 1.401783 1.991622 1.959284 1.650427 1.558629 1.959007 1.736380 1.506935 1.494137 1.536956 1.701734 1.657013 1.481922 1.157765 1.945576 1.261034 2.025542 1.574487 1.293320 1.922986 1.294971 1.684013 2.078533 1.813102 1.345122 1.809978 1.374701 1.370504 2.022194 1.416564 1.707805 2.173327 1.453644 1.983243 1.937183 1.447086 1.982452 2.050933 2.171503 2.056789 1.517149 1.961567 1.505065 2.229073 1.994626 2.211640 1.545800 2.393468 1.509389 2.180400 2.063671 1.647770 1.567193 2.251661 2.130988 2.264600 1.683468 2.703048 2.309694 1.702835 2.183780 2.146794 2.657487 2.492880 1.759656 2.632425 3.238991 3.482095 2.336763 2.997616 2.645883 2.513558 2.513743 2.297011 2.540695 2.317725 2.275626 2.505883 2.394580 2.376333 2.496812 2.512076 2.395389 2.650460 2.869370 2.951333 2.717917 2.842223 2.698287 2.862634 2.847791 2.690042 2.817343 2.703373 2.830228 2.803231 2.837247 2.785738 2.954093 2.644331 2.998759 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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 0.94991 0.89313 1.16395 0.98238 1.30860 0.38855 0.21413 0.52515 1.13276 0.85883 0.99040 0.92942 1.20462 1.03421 1.04929 0.36568 0.27027 0.37568 1.13274 0.85885 0.98887 0.93296 1.31081 0.93646 1.04456 0.42260 0.20820 0.38050 1.15967 0.83046 0.89319 0.65409 0.99950 0.94069 0.96469 0.17873 0.04671 0.31395 1.17426 0.81362 0.74355 0.52690 0.92476 0.91515 0.79808 -0.01052 0.35911 0.23580 1.17437 0.81364 0.76021 0.43047 0.92126 0.93298 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0.24128 1.17436 0.81408 0.75262 0.54459 0.93708 0.90901 0.77506 0.15858 0.05050 0.24524 1.17442 0.81413 0.75649 0.52074 0.92556 0.92534 0.75024 0.03229 0.05514 0.24295 0.51401 0.22438 0.51966 0.26419 0.51546 0.22636 0.50763 0.18786 0.50535 0.20778 0.51458 0.25462 0.50995 0.23313 0.51484 0.24901 0.48434 0.15547 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 -0.417536 -0.211141 -0.216552 0.018324 -0.480706 0.268251 0.401854 -0.038170 0.314159 0.394860 -0.411755 -0.400090 0.254567 0.170534 -0.463658 -0.381937 -0.414450 -0.239525 -0.361113 -0.197301 0.261608 0.216153 0.258180 0.304512 0.286868 0.230806 0.256925 0.236146 0.360189 0.00000 -1.91355146e+00 -2.91035185e-02 -1.31671741e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8638 -0.0740 -0.0335 4.8644 -140.9455 -93.6455 -118.3339 5.4015 -0.1515 -0.2530 -23.3039 23.9962 -0.6923 5.4015 -0.1515 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-0.000000131 0.000357135 0.000045089 0.000001151 -0.000179743 0.000005267 -0.000001789 -0.000124954 0.000078160 -0.000001667 -0.000012712 -0.000039965 -0.000000459 -0.000034457 0.000007626 0.000002005 0.000007282 -0.000046488 -0.000000774 0.000008886 -0.000013675 0.000004340 -0.000036044 -0.000005150 -0.000003149 -0.000015979 0.000006308 0.000001978 0.000007124 -0.000017993 0.000001329 -0.000004802 -0.000033080 -0.000000738 -0.000122150 -0.000112394 0.000003191 254.17609999999985 AuxInfo=1/0/N:18,20,15,16,12,19,11,17,9,6,10,7,13,14,5,8,4,1,2,3/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;s7;s6s8;s5;s6;s7;s4s10;s1s8;s9;s10;s11s13;s12s16;s14;s15s19;s11;s12;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000189314 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:18,20,15,16,12,19,11,17,9,6,10,7,13,14,5,8,4,1,2,3/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;s7;s6s8;s5;s6;s7;s4s10;s1s8;s9;s10;s11s13;s12s16;s14;s15s19;s11;s12;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6387.inp" -scrdir="/scratch/" chk=000189314-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 000189314 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| 0.001681 0.000236 0.003531 0.000855 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.233598e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.5226659465 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:18,20,15,16,12,19,11,17,9,6,10,7,13,14,5,8,4,1,2,3/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;s7;s6s8;s5;s6;s7;s4s10;s1s8;s9;s10;s11s13;s12s16;s14;s15s19;s11;s12;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.339086 0.000000 8.518084 2.273558 0.000000 8.291663 1.294483 1.294509 0.000000 4.549566 4.792446 4.293435 3.804903 0.000000 4.841587 4.998960 5.128525 4.316892 1.434081 0.000000 3.207484 6.160557 5.353316 5.085513 1.437265 2.358634 0.000000 2.485131 7.061398 6.604542 6.136658 2.339553 2.358537 1.484714 0.000000 3.775340 6.475984 6.494709 5.765734 2.342345 1.477089 2.372517 1.442651 0.000000 5.738238 3.720041 2.885242 2.569207 1.423335 2.534638 2.532016 3.719530 3.722403 0.000000 6.229612 4.137254 4.863606 3.790331 2.440471 1.400356 3.666698 3.744538 2.648967 2.927036 0.000000 3.437119 6.601560 5.315925 5.388537 2.431570 3.659506 1.400278 2.672091 3.761815 2.901012 4.857709 0.000000 6.951628 2.387550 2.393252 1.483565 2.407320 2.837789 3.777713 4.704197 4.282196 1.447681 2.478828 4.335977 0.000000 1.401151 8.471368 7.955394 7.536984 3.732975 3.688798 2.652328 1.410005 2.457625 5.079773 5.030888 3.444239 6.112370 0.000000 4.258451 7.461248 7.747840 6.906726 3.722993 2.619774 3.712451 2.484757 1.404873 5.063969 3.367106 5.067010 5.440377 2.860293 0.000000 5.838288 4.461310 2.851897 3.173229 2.429948 3.792952 2.873140 4.320026 4.735380 1.441262 4.359416 2.494935 2.618212 5.515089 6.133906 0.000000 7.143120 2.715589 3.630641 2.451622 2.768736 2.425130 4.195668 4.705586 3.871253 2.495712 1.423427 5.104213 1.409540 6.083738 4.757833 3.874095 0.000000 4.862680 5.849211 4.216299 4.567452 2.761413 4.186935 2.437844 3.897949 4.721783 2.459125 5.102738 1.434038 3.849837 4.838512 6.107243 1.402887 4.941469 0.000000 2.393783 9.250930 9.013890 8.446600 4.721051 4.269764 3.892409 2.448137 2.813133 6.133291 5.438927 4.835327 6.975328 1.421049 2.462175 6.758294 6.682813 6.201271 0.000000 3.698787 8.808354 8.920576 8.173040 4.713055 3.856961 4.294304 2.834021 2.426434 6.122882 4.760536 5.490494 6.691698 2.456430 1.420450 7.012276 6.126394 6.726674 1.408827 0.000000 6.772117 4.738098 5.793695 4.632431 3.452041 2.188291 4.546640 4.331798 3.011825 4.020663 1.094163 5.820709 3.457814 5.469109 3.263324 5.453551 2.180979 6.166316 5.604850 4.679089 0.000000 2.944466 7.686168 6.309101 6.459723 3.457293 4.562402 2.205168 3.071480 4.383239 3.995776 5.838645 1.097052 5.432820 3.396029 5.556071 3.458255 6.177436 2.174095 4.814066 5.715360 6.749104 0.000000 5.352263 7.346824 7.953093 6.976751 4.268874 2.942575 4.554122 3.482188 2.183535 5.477205 3.221585 5.945350 5.572746 3.954599 1.094334 6.694171 4.642244 6.857574 3.451675 2.187730 2.766960 6.530446 0.000000 6.878920 4.198077 2.186833 2.927712 3.427604 4.710402 3.962344 5.407566 5.763391 2.196899 5.064116 3.476279 2.918236 6.601204 7.150523 1.089501 4.308686 2.169442 7.847466 8.077305 6.145443 4.339890 7.646526 0.000000 8.208068 2.292281 3.877785 2.586759 3.861509 3.422366 5.288903 5.751258 4.810789 3.464632 2.190294 6.176301 2.145926 7.109159 5.533703 4.756635 1.093312 5.923289 7.617399 6.940002 2.515614 7.256243 5.236781 5.019690 0.000000 5.388620 6.550011 4.663090 5.255649 3.856895 5.281488 3.421354 4.824312 5.760865 3.445079 6.183076 2.179704 4.756954 5.602977 7.128824 2.152286 5.940575 1.095483 7.006568 7.655672 7.253000 2.466539 7.916869 2.477768 6.878643 0.000000 2.570315 10.333354 10.029789 9.505793 5.747587 5.360462 4.800507 3.427030 3.907000 7.144582 6.530439 5.577781 8.041303 2.164849 3.459607 7.671616 7.775975 6.989743 1.093968 2.187138 6.665663 5.370165 4.363795 8.759559 8.710671 7.704215 0.000000 4.557642 9.636471 9.897213 9.086521 5.749327 4.782822 5.387622 3.928605 3.422223 7.143820 5.519318 6.581290 7.615601 3.441499 2.183319 8.082683 6.926275 7.821078 2.164292 1.094739 5.252346 6.772948 2.519286 9.140196 7.650777 8.749003 2.510166 0.000000 0.988132 8.939597 7.914899 7.819251 4.224897 4.805215 2.796671 2.571019 3.997271 5.250513 6.203970 2.664429 6.565632 1.990016 4.756768 5.143529 6.945913 4.046819 3.244566 4.438587 6.883810 2.008788 5.840397 6.140696 8.033777 4.473831 3.545316 5.380757 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:18,20,15,16,12,19,11,17,9,6,10,7,13,14,5,8,4,1,2,3/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;s7;s6s8;s5;s6;s7;s4s10;s1s8;s9;s10;s11s13;s12s16;s14;s15s19;s11;s12;s15;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7734789 0.2265619 0.1752337 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= 8529 LenP2D= 28569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.80D-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 -893.943246444365 -894.017345969075 -0.074099524711 -888.756538364572 5.260807604503 -894.006723998081 -5.250185633509 -893.488832257916 0.517891740165 -894.313899200824 -0.825066942908 -894.325194841025 -0.011295640201 -894.330723823422 -0.005528982398 -894.331547947434 -0.000824124012 -894.332088925354 -0.000540977920 -894.332163671685 -0.000074746331 -894.332171228198 -0.000007556512 -894.332118908890 0.000052319308 -894.332118759424 0.000000149466 -894.332119017545 -0.000000258121 -894.332118673228 0.000000344317 -894.332119227376 -0.000000554149 -894.332119257867 -0.000000030491 -894.332119258525 -0.000000000658 -894.332119258625 -0.000000000100 -894.332119258625 0.000000000000 -894.332119259 21 8.901587584947e+02 -4.877806359896e+03 1.696792816197e+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= 2.26D+03 3.45D+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= 7.36D+02 9.01D+00. 87 vectors produced by pass 2 Test12= 1.13D-14 1.11D-09 XBig12= 2.18D+00 1.31D-01. 87 vectors produced by pass 3 Test12= 1.13D-14 1.11D-09 XBig12= 2.34D-03 5.64D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.11D-09 XBig12= 5.10D-07 7.27D-05. 23 vectors produced by pass 5 Test12= 1.13D-14 1.11D-09 XBig12= 4.29D-11 1.03D-06. 2 vectors produced by pass 6 Test12= 1.13D-14 1.11D-09 XBig12= 9.12D-15 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 454 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.307 -13.179 235.533 -0.010 -0.004 70.149 905.866 -42.391 633.135 -0.028 -0.046 107.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2264.200S 2017-10-24T14:59:29.000+02:00 -18.81447 -18.79723 -18.79619 -14.20986 -9.99200 -9.98393 -9.95516 -9.94853 -9.94651 -9.94563 -9.94323 -9.94313 -9.93858 -9.93742 -9.93480 -9.93274 -9.92933 -9.92807 -9.92714 -9.92568 -1.10602 -0.99317 -0.94939 -0.84998 -0.80715 -0.78472 -0.76279 -0.72341 -0.70886 -0.69845 -0.67515 -0.64500 -0.60793 -0.59310 -0.57660 -0.56087 -0.54040 -0.50577 -0.49087 -0.48870 -0.47600 -0.46639 -0.46323 -0.44469 -0.43699 -0.43022 -0.41591 -0.40933 -0.40169 -0.39579 -0.38435 -0.37654 -0.36962 -0.35795 -0.34341 -0.32996 -0.32943 -0.32735 -0.32219 -0.31450 -0.29199 -0.26707 -0.25547 -0.25431 -0.24827 -0.23470 -0.22584 -0.21006 -0.14721 -0.10318 -0.07415 -0.05590 -0.03444 0.00016 0.00075 0.02005 0.05543 0.07902 0.08979 0.09282 0.10977 0.11201 0.11794 0.12397 0.12417 0.13103 0.14451 0.15507 0.15903 0.17289 0.17786 0.18461 0.19654 0.19969 0.21236 0.21941 0.22354 0.22809 0.23373 0.24487 0.24928 0.26022 0.26071 0.26544 0.26869 0.29140 0.29157 0.29707 0.30196 0.30603 0.31431 0.32105 0.33002 0.33021 0.33991 0.34647 0.34949 0.35588 0.35676 0.36181 0.36614 0.36845 0.37588 0.38454 0.39082 0.39794 0.39818 0.41171 0.41507 0.42012 0.42930 0.44044 0.44525 0.46036 0.48130 0.48597 0.49698 0.50571 0.51875 0.52308 0.53877 0.55532 0.55814 0.56703 0.57523 0.58365 0.58902 0.59562 0.60747 0.61323 0.63477 0.64052 0.66853 0.67863 0.67878 0.69301 0.70697 0.70802 0.72130 0.74117 0.74587 0.78479 0.79313 0.81574 0.85188 0.87332 0.90685 0.91484 0.92199 0.92949 0.94219 0.95824 0.96628 0.98309 1.00429 1.01036 1.02738 1.03266 1.05428 1.09255 1.11708 1.13027 1.14291 1.16662 1.18923 1.20955 1.23289 1.23799 1.24955 1.26902 1.34360 1.38617 1.40323 1.42854 1.44811 1.55944 1.71495 1.76504 22.20282 22.43545 22.47142 22.52906 22.56061 22.57381 22.59119 22.61601 22.63622 22.66726 22.70106 22.70537 22.72414 22.74592 22.78721 22.80949 31.34964 41.45524 41.50716 41.56338 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 -0.417535 -0.211143 -0.216555 0.018348 -0.480722 0.268350 0.401709 -0.038049 0.314138 0.394924 -0.411764 -0.400067 0.254493 0.170503 -0.463687 -0.381898 -0.414479 -0.239530 -0.361115 -0.197300 0.261608 0.216151 0.258180 0.304502 0.286876 0.230808 0.256924 0.236141 0.360188 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 -0.057346 -0.211143 -0.216555 0.018348 -0.480722 0.268350 0.401709 -0.038049 0.314138 0.394924 -0.150156 -0.183916 0.254493 0.170503 -0.205507 -0.077396 -0.127603 -0.008721 -0.104190 0.038840 0.00000 1.91262975e+00 -6.77910757e-02 4.05906188e-04 3.61306687e+02 -1.31790658e+01 2.35532666e+02 -9.62432444e-03 -3.64338420e-03 7.01485719e+01 -6.6958 -0.0007 0.0004 0.0007 5.0656 10.4795 33.7322 50.9073 73.5234 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 33.7304 50.8934 73.5227 134.7777 150.1043 164.0549 215.0405 237.4599 258.7167 282.1546 301.5430 334.3665 357.0414 382.1325 433.1556 435.4501 459.2701 504.9880 526.5330 531.4148 561.2291 571.2332 576.8159 617.4323 620.4323 643.6388 657.0123 696.4741 723.8262 735.9636 772.7056 780.2402 798.9275 800.8996 824.0789 854.9488 873.3831 902.0870 903.8344 970.6599 974.1994 992.7875 998.0553 999.1009 1047.7006 1062.1493 1113.1312 1118.5401 1130.8740 1165.1821 1183.5212 1188.0812 1198.2638 1212.8531 1259.0179 1289.0523 1298.1026 1332.0546 1353.4368 1394.3251 1396.3178 1410.7226 1427.9136 1451.5402 1466.3602 1476.1284 1494.2097 1586.4930 1596.9813 1608.6658 1615.7385 1617.5684 3110.0330 3141.3135 3151.2411 3152.6003 3158.4605 3177.4466 3180.5614 3214.4382 3600.0921 14.0843 6.4252 4.2627 5.4468 7.3566 3.2915 3.6229 7.5018 8.9270 3.7232 1.4522 6.6518 6.4293 6.6868 7.3379 4.7697 3.1207 6.8287 4.1208 7.4908 5.8595 6.7701 3.9754 6.0259 6.1721 8.6832 3.4287 5.2582 2.8380 9.1620 1.6021 5.7726 1.6758 6.9029 3.3572 6.9771 1.4695 1.4497 1.5024 5.6434 1.3637 1.3669 1.3394 5.5364 2.2290 2.2680 1.8292 1.8477 1.8990 1.5222 1.8541 2.8190 1.5476 1.9896 3.0831 2.1196 2.0225 2.8927 4.4136 3.7935 2.5917 4.6982 3.8280 3.8424 3.9553 4.7370 4.3613 7.0536 8.6179 6.9259 8.0411 7.3776 1.0899 1.0872 1.0929 1.0908 1.0932 1.0979 1.0937 1.0938 1.0658 0.0094 0.0098 0.0136 0.0583 0.0977 0.0522 0.0987 0.2492 0.3520 0.1746 0.0778 0.4382 0.4829 0.5753 0.8112 0.5329 0.3878 1.0260 0.6731 1.2464 1.0874 1.3016 0.7793 1.3535 1.3998 2.1194 0.8720 1.5028 0.8761 2.9238 0.5636 2.0705 0.6302 2.6088 1.3433 3.0047 0.6604 0.6951 0.7231 3.1328 0.7625 0.7938 0.7861 3.2561 1.4416 1.5075 1.3354 1.3620 1.4308 1.2176 1.5302 2.3444 1.3092 1.7244 2.8794 2.0752 2.0080 3.0241 4.7634 4.3453 2.9772 5.5089 4.5987 4.7699 5.0108 6.0814 5.7370 10.4601 12.9494 10.5599 12.3682 11.3734 6.2109 6.3208 6.3942 6.3873 6.4255 6.5310 6.5185 6.6591 8.1384 0.0010 0.0718 3.6304 5.6535 4.0805 1.1788 8.9391 0.1742 1.1033 13.7878 106.4075 0.2288 2.7406 5.4900 3.5510 0.0856 2.3451 9.2638 0.4689 2.4526 1.4995 4.8120 3.7680 0.8347 2.4358 5.4873 0.9277 0.7942 35.2086 15.9353 5.6234 0.6474 137.2809 5.5987 0.1631 27.8323 28.2939 0.8414 0.2349 9.5839 1.3355 0.9283 1.7851 3.6102 35.9961 0.3762 30.5464 67.7208 167.6803 28.9745 116.4593 401.8763 30.9531 109.7464 28.6421 4.4939 7.5793 61.2292 32.3371 25.5721 2.6283 12.8601 4.1616 35.0661 60.9494 38.3261 11.8319 45.6715 44.3612 43.5876 13.8723 18.6400 26.0679 3.9127 22.1645 1.5723 14.0928 15.5040 2.5434 7.1005 16.9359 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 0.09 0.00 0.00 0.62 0.00 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