Gaussian 09 GINC-KIMIK2080 CBGUSER 000282142 EM64L-G09RevD.01 25-Apr-2018 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 281.0062699999999 0 1 AuxInfo=1/0/N:9,13,11,10,8,7,6,12,5,1,4,3,2/CRV:3.3,4.3,8.3,12.1/rA:27IOO1NCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s5;s7;s8s10;s2s3s4;s2;s6;s7;s7;s8;s8;s9;s9;s9;s4;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25144.inp" -scrdir="/scratch/" chk=000282142.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282142 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 27 127 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 13 6 12 13 12 5 12 22 6 7 9 8 14 10 15 16 11 17 18 19 20 21 11 23 24 25 26 27 2.1964 1.3925 1.4528 1.2164 1.4977 1.3841 1.0236 1.5483 1.5559 1.5339 1.5237 1.1132 1.4946 1.1104 1.1178 1.5018 1.1137 1.1119 1.0941 1.1014 1.0996 1.3359 1.0906 1.0887 1.0954 1.0953 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 12 4 4 4 6 6 7 1 1 1 5 5 8 5 5 5 10 10 15 6 6 6 11 11 17 5 5 5 19 19 20 7 7 11 8 8 10 2 2 3 2 2 2 25 25 26 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 12 22 22 6 7 9 7 9 9 5 8 14 8 14 14 10 15 16 15 16 16 11 17 18 17 18 18 19 20 21 20 21 21 11 23 23 10 24 24 3 4 4 25 26 27 26 27 27 115.005 122.0232 118.0421 118.9234 109.2778 109.9319 109.1908 107.6383 111.4341 109.349 114.2845 107.9988 102.1993 113.4155 108.1717 110.1735 114.1758 109.4828 109.0027 109.0835 110.0826 104.5736 111.576 111.4963 110.109 108.2011 109.9593 105.2964 112.4277 110.8462 112.198 107.3104 107.1671 106.5698 123.6507 114.6556 121.6904 123.1373 114.787 122.0605 123.0214 107.9057 129.0661 110.1349 102.2275 109.1371 112.0882 110.807 112.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 12 12 12 22 22 22 5 5 22 22 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 7 7 7 1 1 1 5 5 5 14 14 14 5 5 15 15 16 16 6 6 17 17 18 18 7 7 23 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 13 13 13 5 5 5 5 5 5 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 3 4 25 26 27 6 7 9 6 7 9 2 3 2 3 1 8 14 1 8 14 1 8 14 10 15 16 10 15 16 10 15 16 19 20 21 19 20 21 19 20 21 11 17 18 11 17 18 11 17 18 11 23 11 23 11 23 10 24 10 24 10 24 8 24 8 24 3.1674 -175.9582 -52.5605 -171.8525 69.2897 -174.5862 -56.6628 63.2965 17.0473 134.9708 -105.07 -173.3735 7.5708 -5.1059 175.8384 -64.0697 60.3192 -177.1546 176.578 -59.033 63.4932 56.6891 -178.922 -56.3958 -76.5218 160.8653 47.029 42.4126 -80.2003 165.9634 163.6151 41.0022 -72.8341 176.1441 -63.7495 55.2608 55.3343 175.4407 -65.549 -63.5383 56.5681 175.5784 173.9113 52.7975 -63.6984 46.1817 -74.9321 168.572 -75.2293 163.6569 47.161 -15.9712 164.6769 106.8591 -72.4928 -138.9375 41.7106 -16.6667 164.7287 106.3463 -72.2582 -139.143 42.2525 1.8677 -179.6272 -178.8245 -0.3194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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 27 27 27 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= 5565 NPrTT= 27561 LenC2= 5340 LenP2D= 18350. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 2.24D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00320 0.00440 0.00539 0.00681 0.01106 0.01282 0.01397 0.01729 0.01851 0.01933 0.03023 0.03700 0.04031 0.04289 0.04709 0.05503 0.05547 0.05699 0.05859 0.06078 0.06947 0.07650 0.08385 0.09136 0.09588 0.10063 0.10123 0.10279 0.10564 0.10737 0.13174 0.14729 0.15636 0.15936 0.15996 0.16000 0.16009 0.16015 0.16072 0.16174 0.16635 0.17055 0.19555 0.21959 0.23801 0.25156 0.26051 0.26864 0.28287 0.28883 0.29319 0.29554 0.31122 0.31976 0.32232 0.32287 0.32383 0.32573 0.32773 0.33551 0.33808 0.34211 0.34235 0.34332 0.34564 0.34854 0.35103 0.35713 0.39022 0.43892 0.44380 0.50358 0.55891 0.85822 RFO step: Lambda=-1.51754238D-08. 1 2 0.00072986 0.00000072 0.00000069 0.00000007 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 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 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 4.28197 2.66879 2.78958 2.38367 2.80695 2.59533 1.93407 2.93041 2.97364 2.92657 2.90963 2.08235 2.85866 2.09631 2.08980 2.87286 2.09473 2.09001 2.08882 2.08530 2.08395 2.56287 2.07542 2.07415 2.08496 2.07767 2.08510 2.00183 2.17561 2.05993 2.03014 1.88454 1.93318 1.92912 1.85153 1.97300 1.89140 1.97005 1.87832 1.77126 1.99735 1.89377 1.94046 2.00514 1.88357 1.86746 1.91673 1.93405 1.84960 1.93295 1.93509 1.90568 1.91244 1.92841 1.84757 1.93094 1.90868 1.93524 1.89731 1.89320 1.89775 2.15646 2.03659 2.09014 2.13878 2.03808 2.10621 2.15667 1.89899 2.22751 1.93059 1.82700 1.92987 1.93665 1.90330 1.93589 0.00350 -3.13405 -1.03514 -3.12222 1.07514 -3.00364 -0.98333 1.11322 0.34573 2.36604 -1.82059 -3.04936 0.09649 -0.11235 3.03350 -1.14295 1.01334 -3.09180 3.06715 -1.05975 1.11829 0.99674 -3.13016 -0.95212 -1.30630 2.83225 0.84851 0.73442 -1.41021 2.88923 2.85795 0.71332 -1.27042 3.03579 -1.15809 0.93442 0.92115 3.01045 -1.18022 -1.12597 0.96333 3.05585 3.04946 0.92253 -1.10647 0.84471 -1.28222 2.97196 -1.30842 2.84783 0.81883 -0.25630 2.88673 1.87045 -1.26971 -2.37522 0.76781 -0.28723 2.87093 1.85292 -1.27210 -2.40111 0.75705 0.00830 3.13270 -3.13477 -0.01037 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00017 -0.00006 0.00002 -0.00002 -0.00011 -0.00001 0.00000 0.00000 0.00007 0.00006 0.00001 -0.00003 -0.00001 0.00001 -0.00008 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00009 -0.00005 0.00015 0.00000 0.00004 -0.00003 0.00003 0.00003 -0.00010 0.00002 0.00003 0.00009 0.00013 -0.00004 -0.00011 -0.00009 -0.00010 0.00004 0.00003 0.00003 0.00000 0.00001 0.00004 0.00002 -0.00007 0.00006 0.00001 -0.00006 -0.00006 0.00000 -0.00001 0.00005 0.00001 0.00002 0.00000 0.00004 -0.00004 0.00006 0.00003 -0.00008 -0.00005 -0.00001 0.00006 0.00001 0.00006 -0.00009 0.00008 0.00001 -0.00007 0.00027 0.00025 0.00309 0.00296 0.00305 -0.00037 -0.00033 -0.00029 -0.00095 -0.00090 -0.00087 -0.00002 -0.00004 0.00057 0.00055 -0.00015 -0.00003 -0.00027 -0.00016 -0.00004 -0.00027 -0.00015 -0.00003 -0.00026 0.00021 0.00021 0.00016 0.00026 0.00026 0.00021 0.00017 0.00017 0.00012 -0.00019 -0.00016 -0.00015 -0.00019 -0.00017 -0.00015 -0.00018 -0.00016 -0.00014 -0.00017 -0.00029 -0.00019 -0.00026 -0.00038 -0.00028 -0.00002 -0.00013 -0.00003 -0.00018 -0.00022 -0.00017 -0.00021 -0.00015 -0.00019 0.00031 0.00027 0.00040 0.00036 0.00037 0.00033 -0.00011 -0.00007 -0.00006 -0.00003 -0.00010 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00006 0.00008 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00009 0.00002 -0.00002 0.00005 0.00000 0.00002 -0.00002 -0.00004 -0.00004 -0.00006 0.00000 0.00007 0.00003 0.00000 -0.00001 -0.00002 -0.00005 0.00005 0.00004 -0.00003 0.00005 0.00005 -0.00004 0.00002 -0.00001 -0.00009 -0.00001 0.00003 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00008 -0.00004 -0.00003 -0.00002 -0.00019 -0.00025 -0.00045 -0.00040 -0.00040 0.00025 0.00029 0.00028 -0.00048 -0.00043 -0.00044 -0.00032 -0.00038 0.00041 0.00034 0.00027 0.00020 0.00027 0.00020 0.00013 0.00021 0.00024 0.00017 0.00025 0.00002 -0.00003 0.00003 0.00004 -0.00001 0.00005 0.00001 -0.00004 0.00002 0.00000 0.00006 0.00004 0.00004 0.00009 0.00007 0.00005 0.00010 0.00008 -0.00027 -0.00037 -0.00028 -0.00021 -0.00031 -0.00022 -0.00031 -0.00040 -0.00031 -0.00012 -0.00017 -0.00010 -0.00016 -0.00008 -0.00013 0.00016 0.00025 0.00027 0.00036 0.00017 0.00027 0.00002 -0.00007 0.00008 -0.00002 -0.00034 0.00016 -0.00004 0.00000 -0.00003 -0.00010 -0.00004 -0.00006 0.00007 0.00007 0.00010 0.00001 -0.00002 -0.00001 0.00000 -0.00011 0.00002 0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00005 -0.00004 0.00024 0.00002 0.00002 0.00003 0.00004 0.00005 -0.00012 -0.00001 -0.00001 0.00003 0.00013 0.00003 -0.00008 -0.00009 -0.00011 0.00003 -0.00002 0.00008 0.00004 -0.00002 0.00008 0.00007 -0.00011 0.00009 0.00000 -0.00014 -0.00008 0.00003 -0.00005 0.00009 0.00001 0.00001 -0.00001 0.00008 -0.00007 0.00008 0.00002 -0.00010 -0.00004 -0.00002 0.00006 0.00005 0.00004 -0.00001 0.00003 -0.00001 -0.00010 0.00008 0.00000 0.00264 0.00255 0.00265 -0.00012 -0.00003 -0.00001 -0.00142 -0.00134 -0.00131 -0.00033 -0.00042 0.00098 0.00089 0.00011 0.00016 0.00001 0.00004 0.00010 -0.00006 0.00010 0.00015 -0.00001 0.00023 0.00018 0.00019 0.00030 0.00025 0.00026 0.00018 0.00012 0.00014 -0.00019 -0.00011 -0.00011 -0.00016 -0.00008 -0.00008 -0.00014 -0.00006 -0.00006 -0.00045 -0.00066 -0.00046 -0.00048 -0.00069 -0.00049 -0.00032 -0.00054 -0.00034 -0.00029 -0.00039 -0.00027 -0.00037 -0.00022 -0.00032 0.00046 0.00052 0.00067 0.00072 0.00054 0.00060 -0.00009 -0.00014 0.00001 -0.00004 4.28164 2.66894 2.78954 2.38368 2.80692 2.59522 1.93403 2.93035 2.97372 2.92664 2.90973 2.08237 2.85864 2.09630 2.08980 2.87275 2.09475 2.09004 2.08879 2.08527 2.08394 2.56287 2.07541 2.07415 2.08493 2.07767 2.08510 2.00188 2.17558 2.06016 2.03016 1.88456 1.93321 1.92916 1.85158 1.97287 1.89139 1.97004 1.87835 1.77139 1.99738 1.89370 1.94037 2.00503 1.88360 1.86745 1.91681 1.93408 1.84958 1.93303 1.93516 1.90557 1.91253 1.92841 1.84742 1.93087 1.90871 1.93519 1.89740 1.89321 1.89776 2.15645 2.03667 2.09007 2.13886 2.03810 2.10611 2.15663 1.89898 2.22757 1.93064 1.82704 1.92986 1.93668 1.90329 1.93579 0.00358 -3.13405 -1.03250 -3.11967 1.07779 -3.00376 -0.98337 1.11321 0.34431 2.36470 -1.82190 -3.04970 0.09607 -0.11138 3.03439 -1.14284 1.01351 -3.09180 3.06719 -1.05965 1.11823 0.99683 -3.13001 -0.95213 -1.30607 2.83243 0.84870 0.73472 -1.40997 2.88949 2.85812 0.71344 -1.27028 3.03560 -1.15820 0.93431 0.92099 3.01037 -1.18030 -1.12611 0.96327 3.05579 3.04902 0.92187 -1.10693 0.84423 -1.28291 2.97147 -1.30875 2.84729 0.81849 -0.25659 2.88633 1.87018 -1.27008 -2.37544 0.76749 -0.28677 2.87145 1.85359 -1.27138 -2.40056 0.75765 0.00821 3.13255 -3.13475 -0.01041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.004563 0.000730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.848546e-08 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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 13 6 12 13 12 5 12 22 6 7 9 8 14 10 15 16 11 17 18 19 20 21 11 23 24 25 26 27 2.2659 1.4123 1.4762 1.2614 1.4854 1.3734 1.0235 1.5507 1.5736 1.5487 1.5397 1.1019 1.5127 1.1093 1.1059 1.5203 1.1085 1.106 1.1054 1.1035 1.1028 1.3562 1.0983 1.0976 1.1033 1.0995 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 12 4 4 4 6 6 7 1 1 1 5 5 8 5 5 5 10 10 15 6 6 6 11 11 17 5 5 5 19 19 20 7 7 11 8 8 10 2 2 3 2 2 2 25 25 26 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 12 22 22 6 7 9 7 9 9 5 8 14 8 14 14 10 15 16 15 16 16 11 17 18 17 18 18 19 20 21 20 21 21 11 23 23 10 24 24 3 4 4 25 26 27 26 27 27 114.6963 124.6536 118.0251 116.3186 107.976 110.7631 110.5305 106.0848 113.0444 108.3695 112.8754 107.6198 101.4857 114.4397 108.5052 111.1802 114.886 107.9205 106.9978 109.8207 110.8128 105.9742 110.75 110.8724 109.1876 109.5748 110.4899 105.8578 110.6349 109.3593 110.8814 108.7079 108.4722 108.733 123.5558 116.6879 119.7563 122.5431 116.7732 120.6768 123.5684 108.8043 127.6269 110.6144 104.6796 110.5734 110.962 109.0513 110.9182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 12 12 12 12 22 22 22 5 5 22 22 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 7 7 7 1 1 1 5 5 5 14 14 14 5 5 15 15 16 16 6 6 17 17 18 18 7 7 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 12 12 13 13 13 5 5 5 5 5 5 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 4 25 26 27 6 7 9 6 7 9 2 3 2 3 1 8 14 1 8 14 1 8 14 10 15 16 10 15 16 10 15 16 19 20 21 19 20 21 19 20 21 11 17 18 11 17 18 11 17 18 11 23 11 23 11 23 10 24 10 24 10 24 8 24 8 0.2003 -179.5677 -59.3089 -178.8903 61.6012 -172.0957 -56.3409 63.7828 19.8091 135.5639 -104.3123 -174.7157 5.5283 -6.4373 173.8067 -65.4861 58.0603 -177.1472 175.7345 -60.7191 64.0734 57.1088 -179.3447 -54.5522 -74.8458 162.2759 48.6161 42.0791 -80.7993 165.5409 163.7484 40.87 -72.7898 173.9378 -66.354 53.5386 52.7777 172.4859 -67.6216 -64.5132 55.195 175.0875 174.7214 52.8574 -63.3958 48.3982 -73.4659 170.281 -74.9672 163.1688 46.9156 -14.6848 165.3973 107.1687 -72.7491 -136.09 43.9921 -16.4572 164.492 106.1647 -72.8861 -137.5732 43.3759 0.4756 179.4903 -179.609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.0062699999999 AuxInfo=1/0/N:9,13,11,10,8,7,6,12,5,1,4,3,2/CRV:3.3,4.3,8.3,12.1/rA:27IOO1NCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s5;s7;s8s10;s2s3s4;s2;s6;s7;s7;s8;s8;s9;s9;s9;s4;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.249732 0.000000 5.652594 2.294534 0.000000 3.494416 2.244992 2.348868 0.000000 3.165203 3.674842 2.966284 1.497729 0.000000 2.196353 4.694526 4.449515 2.484304 1.548338 0.000000 4.547191 4.329294 3.023659 2.500529 1.555852 2.505574 0.000000 3.035436 4.952663 5.016569 3.001624 2.567909 1.523717 2.985323 0.000000 3.461228 4.239638 3.211437 2.471101 1.533886 2.546750 2.520889 3.918375 0.000000 4.979063 4.884877 4.002633 3.181362 2.561050 2.831919 1.494557 2.496695 3.860260 0.000000 4.438905 5.159989 4.827674 3.383423 2.909392 2.502061 2.496169 1.501849 4.354917 1.335856 0.000000 4.772946 1.392549 1.216370 1.384067 2.521360 3.801438 3.042817 4.268909 3.071270 3.835727 4.341610 0.000000 6.670811 1.452845 2.686737 3.583759 4.906682 6.065526 5.321731 6.307565 5.310862 5.892885 6.330000 2.400066 0.000000 2.663896 5.679542 5.113946 3.437438 2.170594 1.113151 2.742188 2.175014 2.741846 3.102624 2.889501 4.657187 7.002538 0.000000 4.915258 5.303935 3.756277 3.435264 2.192252 2.912884 1.110370 3.596853 2.613416 2.133486 3.124615 3.958552 6.247534 2.711067 0.000000 5.347613 3.945260 2.229649 2.641543 2.191535 3.468068 1.117832 3.913046 2.864277 2.151876 3.310060 2.626297 4.684310 3.804641 1.762698 0.000000 3.103907 4.421191 4.979019 2.830931 2.968970 2.192170 3.586374 1.113667 4.348283 3.113321 2.130883 4.041788 5.786075 3.099320 4.394043 4.318040 0.000000 3.193946 5.993731 6.113785 4.056524 3.517710 2.173271 3.908999 1.111931 4.710226 3.306475 2.152214 5.359081 7.370122 2.437616 4.329014 4.911357 1.769184 0.000000 3.747911 5.317353 4.121318 3.442293 2.197797 2.788853 2.817739 4.220429 1.094071 4.106056 4.612513 4.105188 6.372200 2.525323 2.469915 3.327115 4.866136 4.836844 0.000000 4.480759 4.055532 2.592347 2.760420 2.183669 3.507530 2.740361 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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 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 -18.79053 -18.74584 -14.02253 -10.03978 -9.97040 -9.96223 -9.94116 -9.91695 -9.90306 -9.90301 -9.90181 -9.88365 -1.02122 -0.93834 -0.85854 -0.77596 -0.71056 -0.70350 -0.65088 -0.63427 -0.61506 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4.735403 0.000000 5.339684 5.853926 5.732597 4.349632 4.047817 3.508139 3.526446 2.240350 5.513081 2.136104 1.097593 5.203158 7.004450 3.830523 4.107570 4.229350 2.672449 2.515244 5.713175 6.042481 6.152437 4.463344 2.461317 0.000000 6.903433 2.131492 2.708320 3.972755 5.153100 6.403573 5.664692 6.840222 5.283610 6.448513 6.951379 2.717650 1.103311 7.274284 6.480701 4.971339 6.374863 7.893160 6.351981 4.738701 5.226857 4.268678 6.889279 7.716435 0.000000 7.035629 2.051949 3.810323 4.316975 5.740946 6.697799 6.322936 6.785114 6.242377 6.758053 6.965268 3.317322 1.099456 7.709164 7.300680 5.791340 6.070017 7.769055 7.340125 5.949744 6.120892 4.258143 7.215131 7.553999 1.814944 0.000000 7.270624 2.131037 2.741338 3.978006 5.202740 6.369104 5.349836 6.433996 5.780705 5.755741 6.242473 2.733981 1.103386 7.280044 6.299212 4.611145 5.927361 7.503517 6.808636 5.311705 5.977329 4.306342 6.001360 6.818877 1.797080 1.814530 0.000000 0.6902924 0.3201699 0.2625680 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5565 NPrTT= 27561 LenC2= 5333 LenP2D= 18301. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 2.36D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -566.975889350452 -566.963278785762 0.012610564690 -567.175898469217 -0.212619683455 -567.139168428998 0.036730040219 -567.241859009552 -0.102690580554 -567.257448754087 -0.015589744535 -567.257702784172 -0.000254030086 -567.257760747309 -0.000057963137 -567.257764347412 -0.000003600103 -567.257764784935 -0.000000437522 -567.257764829764 -0.000000044829 -567.257764833112 -0.000000003348 -567.257764833668 -0.000000000556 -567.257764833731 -0.000000000064 -567.257764833742 -0.000000000010 -567.257764834 15 5.569785919519e+02 -2.954085435877e+03 1.011992043882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049835. IVT= 96355 IEndB= 96355 NGot= 402653184 MDV= 321651270 LenX= 321651270 LenY= 321625548 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.10971905e-01 -4.07516183e-01 2.45828352e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 53 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000405422 0.013155790 0.003239757 0.006335574 0.008954292 0.011451240 -0.017132826 -0.031729517 -0.052632967 0.006413196 -0.004383408 -0.008830341 -0.008390346 0.007021028 0.000508971 0.005638286 -0.009047918 -0.008396244 -0.006441037 -0.003953563 -0.009230189 0.004466931 0.003332263 0.012523262 -0.008083409 0.005265514 -0.007722158 -0.006866628 -0.010660253 -0.012220617 0.009521616 0.001048417 0.013693332 0.028743954 0.031349657 0.048712027 -0.001629273 0.004501091 0.004975033 -0.005791649 -0.000479960 0.003422810 0.000315828 0.002425375 -0.000086898 0.005884375 0.005719595 0.002118352 0.001359540 0.001525279 -0.002206500 -0.003191052 0.000617592 -0.001435214 0.007385920 -0.001895652 -0.003381430 -0.001165311 -0.003378988 0.000455406 0.000460491 0.001977189 0.003540453 -0.003822263 -0.000837875 -0.000861381 0.002045312 -0.005880828 0.002313432 0.001316669 -0.006246702 0.002717456 -0.004775786 -0.000652852 -0.003486863 -0.007251940 -0.001796728 0.000818108 -0.004940751 -0.005948838 0.000001161 0.052632967 0.011522477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -567.265971095515 -567.265980481507 -0.000009385992 -567.265980413182 0.000000068325 -567.265980510246 -0.000000097064 -567.265980513254 -0.000000003008 -567.265980513630 -0.000000000376 -567.265980513690 -0.000000000060 -567.265980513693 -0.000000000003 -567.265980514 8 5.565056472397e+02 -2.939658508530e+03 1.005049266095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049835. IVT= 96355 IEndB= 96355 NGot= 402653184 MDV= 321651270 LenX= 321651270 LenY= 321625548 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= 12720 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 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 -18.796358 -18.743584 -14.028218 -10.041774 -9.975560 -9.967450 -9.945262 -9.921250 -9.910223 -9.908873 -9.907950 -9.889604 -1.002565 -0.921227 -0.862430 -0.773524 -0.710012 -0.698746 -0.647929 -0.631484 -0.615342 -0.579088 -0.553769 -0.524530 -0.492435 -0.475652 -0.447438 -0.422151 -0.420983 -0.403456 -0.399740 -0.393984 -0.381612 -0.373584 -0.361975 -0.355267 -0.346675 -0.342555 -0.339343 -0.322454 -0.305815 -0.300761 -0.280926 -0.245660 -0.236431 -0.230280 -0.227799 -0.219730 -0.217689 -0.081301 -0.024412 -0.007027 0.027022 0.032921 0.036059 0.053648 0.078252 0.095821 0.108358 0.109144 0.112766 0.118946 0.120851 0.125233 0.138653 0.146734 0.158318 0.162448 0.172634 0.176598 0.179818 0.182049 0.191426 0.200457 0.203696 0.209197 0.224242 0.230755 0.245598 0.254419 0.270784 0.282701 0.286513 0.293585 0.299911 0.305391 0.308931 0.325485 0.343687 0.350680 0.356681 0.369600 0.371366 0.399547 0.406148 0.410621 0.427901 0.430778 0.438630 0.448514 0.454966 0.496189 0.505394 0.516775 0.523229 0.564146 0.605775 0.618750 0.637356 0.652511 0.709795 0.712795 0.748205 0.769083 0.780530 0.807028 0.821992 0.840528 0.842585 0.857304 0.875068 0.883598 0.908659 0.939689 0.963680 1.004436 1.008807 1.045426 1.053239 1.079072 1.084632 1.092988 1.121145 1.127951 1.151858 1.170197 1.195010 1.218029 1.235415 1.265660 1.284169 1.343348 1.427140 1.487015 1.666847 1.717628 13.179689 22.361004 22.395988 22.509868 22.531322 22.604944 22.615463 22.638702 22.652926 22.706754 31.516599 41.513299 41.551988 29.116622 29.117637 22.044840 15.959311 15.961565 15.959314 15.958756 15.956779 15.956275 15.957156 15.955911 15.955490 2.412989 2.766301 1.925651 1.492751 1.515612 1.327471 1.617910 1.111661 1.106834 1.459825 1.471918 1.475089 1.485485 1.598666 1.013733 1.229317 1.295092 1.479150 1.186189 1.513594 1.158024 1.586562 1.332247 1.223563 1.308918 1.279417 1.187262 1.126758 2.012186 1.474699 1.165003 2.285357 0.796089 0.632097 1.768403 1.787152 1.744195 1.240855 1.357308 2.347646 0.401818 0.439130 1.145633 1.240189 1.268900 1.300526 1.301864 1.184416 1.328770 1.201811 1.255243 1.524072 1.348038 1.229281 1.222088 1.855096 1.087846 1.096735 1.196020 1.252374 1.268050 1.411775 1.282267 1.544900 1.396132 1.243138 1.449998 1.394071 1.403106 1.691148 1.490441 2.106728 1.799076 1.747041 1.532840 1.806600 1.569319 2.027124 1.691358 1.799194 1.742978 1.785439 1.915882 1.924609 2.124015 1.767774 2.272441 1.651479 2.205154 1.866210 2.239392 2.274185 2.679318 2.055824 2.339378 2.269421 2.439694 2.755309 1.931978 2.451992 1.968314 2.275486 2.365691 2.378945 2.666174 2.379825 2.305779 2.914953 2.817300 2.945461 2.873235 2.763271 2.891151 2.647370 2.859843 2.790629 2.702702 2.680656 2.610372 2.662921 2.687572 2.716101 2.649974 2.608555 2.681914 2.777807 2.738660 2.742704 3.104142 2.797498 2.878755 3.858349 5.096851 5.355216 2.912578 57.395202 57.394103 57.391867 57.400691 57.414105 57.392837 57.380461 57.385208 57.382545 80.070189 105.848064 105.843024 5.565056472397D+02 PT1980.100S 2018-04-25T05:58:09.000+02:00 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 I O O N C C C C C C C C C H H H H H H H H H H H H H H 0.061790 -0.297451 -0.267222 -0.417532 0.434589 -0.761391 -0.503274 -0.372177 -0.753435 -0.184205 -0.199243 0.278965 -0.501284 0.322700 0.221592 0.281118 0.238537 0.237070 0.218425 0.261604 0.239916 0.322410 0.214890 0.219001 0.241052 0.229886 0.233669 0.00000 -9.96745 -9.94526 -9.92125 -9.91022 -9.90887 -9.90795 -9.88960 -1.00257 -0.92123 -0.86243 -0.77352 -0.71001 -0.69875 -0.64793 -0.63148 -0.61534 -0.57909 -0.55377 -0.52453 -0.49244 -0.47565 -0.44744 -0.42215 -0.42098 -0.40346 -0.39974 -0.39398 -0.38161 -0.37358 -0.36197 -0.35527 -0.34668 -0.34256 -0.33934 -0.32245 -0.30582 -0.30076 -0.28093 -0.24566 -0.23643 -0.23028 -0.22780 -0.21973 -0.21769 -0.08130 -0.02441 -0.00703 0.02702 0.03292 0.03606 0.05365 0.07825 0.09582 0.10836 0.10914 0.11277 0.11895 0.12085 0.12523 0.13865 0.14673 0.15832 0.16245 0.17263 0.17660 0.17982 0.18205 0.19143 0.20046 0.20370 0.20920 0.22424 0.23075 0.24560 0.25442 0.27078 0.28270 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.03766 0.94707 1.05043 0.74766 1.02883 0.85027 0.39023 0.81402 0.04486 0.02255 0.04347 1.13238 0.85935 0.94844 0.88895 0.99878 1.26201 1.15984 0.20907 0.46790 0.38189 1.13251 0.85921 0.97066 0.85864 1.24631 1.06555 1.07515 0.41408 0.36782 0.31237 1.15910 0.83117 0.81713 0.73595 0.95786 1.13613 1.03282 0.11041 0.38376 0.23339 1.17446 0.81401 0.73523 0.46970 0.79279 0.89035 0.84077 -0.01521 0.01180 -0.10803 1.17459 0.81393 0.72463 0.80317 0.91623 0.69413 0.90032 0.24500 0.21370 0.22369 1.17426 0.81413 0.72278 0.68260 0.94398 0.83633 0.89873 0.21830 0.05470 0.13818 1.17427 0.81417 0.72684 0.63714 0.93316 0.86175 0.88083 0.18953 0.03757 0.12084 1.17424 0.81424 0.72323 0.72818 0.93134 0.91227 0.87111 0.21015 0.19825 0.15849 1.17445 0.81418 0.75253 0.50929 0.79076 0.92440 0.86781 0.18721 0.10467 0.05728 1.17444 0.81419 0.75160 0.50814 0.81379 0.87623 0.89412 0.20286 0.03254 0.12771 1.17452 0.81435 0.80170 0.14208 0.84998 0.80334 0.81546 0.07041 0.13935 0.09932 1.17437 0.81434 0.75117 0.66797 0.68897 0.95892 0.98010 0.06796 0.19242 0.19936 0.51164 0.17123 0.50914 0.27069 0.50305 0.21407 0.50809 0.25245 0.50973 0.25106 0.51018 0.27782 0.50711 0.23473 0.50765 0.25310 0.48660 0.18892 0.51420 0.27526 0.51439 0.26984 0.51060 0.25010 0.51345 0.25632 0.51082 0.25088 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 I O O N C C C C C C C C C H H H H H H H H H H H H H H 0.022928 -0.308613 -0.302301 -0.397733 0.394125 -0.709391 -0.483982 -0.376092 -0.721503 -0.182566 -0.195641 0.289483 -0.495571 0.317133 0.220166 0.282883 0.239453 0.239209 0.211998 0.258162 0.239253 0.324478 0.210541 0.215762 0.239299 0.230226 0.238291 0.00000 2.55953010e-01 -4.39292350e-01 2.61695148e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6506 -1.1166 0.6652 1.4534 -86.7728 -95.7879 -91.9242 -5.7429 -5.0360 -2.1443 4.7221 -4.2930 -0.4292 -5.7429 -5.0360 -2.1443 -134.9344 -134.6420 -22.0795 -34.5816 -47.2973 16.2056 -19.0804 -41.5571 -4.8778 1.9080 -2190.6270 -1514.3844 -670.3521 -276.0231 -96.1935 -266.5657 -49.7304 -29.4663 -72.3177 -704.6886 -498.1618 -378.5431 -53.6994 1.6906 -96.8628 0 -567.2659805 7.666E-9 1.391E-5 3.5107945,-3.1917037,-0.3190908,-4.2697108,-3.7441243,-1.5942434 C01 [X(C9H14I1N1O2)] 0.255953 -0.4392923 0.2616951 @ -0.000010517 -0.000015685 0.000005585 -0.000019275 -0.000007081 0.000015299 -0.000000144 0.000000759 0.000004158 -0.000010033 0.000036622 -0.000006276 0.000005940 0.000005987 0.000043271 -0.000024635 0.000025779 -0.000014231 0.000015684 -0.000031941 -0.000009102 -0.000014461 -0.000037667 -0.000002500 0.000004406 0.000010051 -0.000024824 -0.000000285 0.000007074 -0.000011268 0.000004792 0.000027418 0.000004165 0.000040765 -0.000009486 -0.000023846 0.000003268 -0.000003268 -0.000012717 0.000003312 0.000002143 0.000006062 0.000001288 0.000009454 -0.000000970 0.000005201 0.000006694 -0.000008108 0.000004169 0.000002386 0.000016239 0.000000178 0.000006031 0.000007301 0.000003833 0.000008512 0.000012828 0.000006099 0.000009125 0.000007192 0.000000900 0.000003144 0.000008047 -0.000008295 -0.000025435 0.000004608 0.000006059 0.000001196 0.000002482 -0.000007026 -0.000005134 0.000000245 -0.000002286 -0.000009959 -0.000005683 -0.000004131 -0.000011365 -0.000009319 -0.000004804 -0.000005353 -0.000008639 281.0062699999999 AuxInfo=1/0/N:9,13,11,10,8,7,6,12,5,1,4,3,2/CRV:3.3,4.3,8.3,12.1/rA:27IOO1NCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s5;s7;s8s10;s2s3s4;s2;s6;s7;s7;s8;s8;s9;s9;s9;s4;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000282142 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14INO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.0062699999999 0 1 AuxInfo=1/0/N:9,13,11,10,8,7,6,12,5,1,4,3,2/CRV:3.3,4.3,8.3,12.1/rA:27IOO1NCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s5;s7;s8s10;s2s3s4;s2;s6;s7;s7;s8;s8;s9;s9;s9;s4;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25809.inp" -scrdir="/scratch/" chk=000282142-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282142 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 27 127 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000376 0.000090 0.041132 0.011826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.208628e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.8376241620 159 363 159 49 49 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 27 27 27 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 0 281.0062699999999 AuxInfo=1/0/N:9,13,11,10,8,7,6,12,5,1,4,3,2/CRV:3.3,4.3,8.3,12.1/rA:27IOO1NCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s5;s7;s8s10;s2s3s4;s2;s6;s7;s7;s8;s8;s9;s9;s9;s4;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.220356 0.000000 5.691764 2.357025 0.000000 3.501261 2.265187 2.364862 0.000000 3.204825 3.698573 2.998281 1.485376 0.000000 2.265923 4.667196 4.468224 2.456167 1.550705 0.000000 4.600319 4.390597 3.088110 2.517880 1.573583 2.496597 0.000000 3.101171 4.873931 5.023185 2.977877 2.598286 1.539710 3.010263 0.000000 3.519383 4.328085 3.271613 2.493639 1.548674 2.585190 2.531905 3.974539 0.000000 5.055756 4.914525 4.053020 3.210207 2.601533 2.834887 1.512740 2.523626 3.898254 0.000000 4.521091 5.124650 4.854820 3.392987 2.957512 2.518031 2.528978 1.520252 4.415529 1.356212 0.000000 4.766014 1.412261 1.261386 1.373387 2.532285 3.779878 3.094260 4.222151 3.134479 3.867184 4.330022 0.000000 6.650065 1.476182 2.741881 3.617383 4.948255 6.065137 5.416109 6.267340 5.397542 5.965229 6.337725 2.432212 0.000000 2.709805 5.662585 5.148578 3.406094 2.168787 1.101933 2.730445 2.193395 2.771081 3.099920 2.907212 4.649204 7.015701 0.000000 4.937187 5.370718 3.838613 3.434650 2.186547 2.885861 1.109317 3.620049 2.588885 2.158005 3.166166 4.016361 6.354779 2.683743 0.000000 5.368248 4.021908 2.289843 2.641675 2.171764 3.435536 1.105876 3.913665 2.836669 2.167985 3.328661 2.681385 4.799209 3.774641 1.768832 0.000000 3.146869 4.294195 4.948186 2.791100 2.978343 2.194454 3.605048 1.108482 4.381074 3.151720 2.160807 3.954621 5.697773 3.099618 4.406057 4.310659 0.000000 3.230795 5.895094 6.114231 4.018188 3.530869 2.171007 3.924475 1.105985 4.749217 3.329031 2.170593 5.300886 7.310588 2.444737 4.343345 4.906682 1.766898 0.000000 3.778310 5.408851 4.211809 3.451698 2.196985 2.792606 2.809938 4.247136 1.105354 4.114188 4.642999 4.178072 6.479485 2.522786 2.424672 3.302363 4.872903 4.844539 0.000000 4.547771 4.192213 2.659968 2.790760 2.179241 3.524727 2.710934 4.768292 1.103492 4.198632 4.963456 2.926321 5.006751 3.746177 2.768092 2.575575 5.109445 5.642495 1.794982 0.000000 3.050191 4.303432 3.732040 2.712534 2.198178 2.911094 3.507155 4.335818 1.102781 4.762597 5.069794 3.373756 5.400703 3.212920 3.658469 3.799611 4.567945 5.033963 1.791752 1.793171 0.000000 3.019066 2.323939 3.226078 1.023463 2.163885 2.541966 3.354200 2.848953 3.140778 3.790412 3.609890 2.044520 3.796503 3.610964 4.252849 3.617242 2.350867 3.775470 4.053256 3.615252 3.065071 0.000000 6.153524 5.527529 4.469757 4.098278 3.582000 3.925054 2.233142 3.519748 4.758274 1.098263 2.126966 4.502485 6.393781 4.095552 2.668187 2.515319 4.089493 4.228378 4.926121 4.884057 5.696202 4.735403 0.000000 5.339685 5.853926 5.732597 4.349633 4.047817 3.508140 3.526445 2.240350 5.513081 2.136104 1.097593 5.203157 7.004450 3.830523 4.107570 4.229350 2.672449 2.515244 5.713175 6.042482 6.152437 4.463344 2.461317 0.000000 6.903434 2.131492 2.708320 3.972755 5.153100 6.403574 5.664693 6.840223 5.283610 6.448512 6.951379 2.717651 1.103310 7.274283 6.480702 4.971339 6.374862 7.893160 6.351981 4.738701 5.226857 4.268678 6.889280 7.716435 0.000000 7.035630 2.051949 3.810322 4.316974 5.740946 6.697799 6.322936 6.785114 6.242377 6.758052 6.965267 3.317322 1.099456 7.709164 7.300681 5.791340 6.070017 7.769055 7.340125 5.949744 6.120892 4.258143 7.215131 7.553999 1.814944 0.000000 7.270625 2.131037 2.741338 3.978006 5.202739 6.369104 5.349836 6.433996 5.780705 5.755740 6.242473 2.733981 1.103386 7.280043 6.299213 4.611145 5.927360 7.503517 6.808636 5.311705 5.977329 4.306342 6.001360 6.818877 1.797079 1.814529 0.000000 C9H14INO2 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 0 281.0062699999999 AuxInfo=1/0/N:9,13,11,10,8,7,6,12,5,1,4,3,2/CRV:3.3,4.3,8.3,12.1/rA:27IOO1NCCCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s5;s7;s8s10;s2s3s4;s2;s6;s7;s7;s8;s8;s9;s9;s9;s4;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6902924 0.3201699 0.2625680 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= 5565 NPrTT= 27561 LenC2= 5333 LenP2D= 18301. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 2.36D-03 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -566.990960061104 -566.928221246713 0.062738814391 -567.159434596692 -0.231213349979 -567.116625215636 0.042809381056 -567.233476292350 -0.116851076713 -567.265658247616 -0.032181955266 -567.265927574548 -0.000269326932 -567.266043847436 -0.000116272888 -567.266052885374 -0.000009037938 -567.266053450633 -0.000000565259 -567.266053522636 -0.000000072003 -567.266053529031 -0.000000006396 -567.266053530034 -0.000000001003 -567.266053530216 -0.000000000181 -567.266053530231 -0.000000000016 -567.266053530 15 5.565054956041e+02 -2.939658479032e+03 1.005049305735e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=83050099. IVT= 96619 IEndB= 96619 NGot= 402653184 MDV= 321651006 LenX= 321651006 LenY= 321625284 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652751 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=82961582. 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.42D-15 1.19D-09 XBig12= 2.01D+02 6.31D+00. AX will form 84 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.42D-15 1.19D-09 XBig12= 4.50D+01 1.99D+00. 81 vectors produced by pass 2 Test12= 6.42D-15 1.19D-09 XBig12= 1.22D-01 3.19D-02. 81 vectors produced by pass 3 Test12= 6.42D-15 1.19D-09 XBig12= 3.68D-05 6.04D-04. 46 vectors produced by pass 4 Test12= 6.42D-15 1.19D-09 XBig12= 3.50D-09 7.12D-06. 4 vectors produced by pass 5 Test12= 6.42D-15 1.19D-09 XBig12= 4.18D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 377 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.935 -17.521 133.987 -8.691 2.580 109.139 247.319 -53.942 225.395 -40.498 20.831 194.583 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1247S 2018-04-25T06:03:26.000+02:00 -18.79636 -18.74359 -14.02822 -10.04177 -9.97555 -9.96746 -9.94526 -9.92125 -9.91021 -9.90886 -9.90795 -9.88961 -1.00257 -0.92123 -0.86243 -0.77353 -0.71001 -0.69874 -0.64793 -0.63149 -0.61534 -0.57908 -0.55377 -0.52453 -0.49243 -0.47565 -0.44746 -0.42215 -0.42098 -0.40345 -0.39974 -0.39398 -0.38161 -0.37358 -0.36197 -0.35527 -0.34667 -0.34255 -0.33934 -0.32246 -0.30582 -0.30076 -0.28093 -0.24566 -0.23644 -0.23029 -0.22780 -0.21973 -0.21769 -0.08131 -0.02440 -0.00702 0.02705 0.03293 0.03606 0.05365 0.07825 0.09582 0.10837 0.10914 0.11276 0.11894 0.12085 0.12523 0.13865 0.14673 0.15832 0.16245 0.17264 0.17660 0.17982 0.18205 0.19143 0.20045 0.20369 0.20919 0.22424 0.23074 0.24560 0.25441 0.27077 0.28270 0.28651 0.29358 0.29991 0.30540 0.30894 0.32550 0.34366 0.35068 0.35668 0.36958 0.37136 0.39956 0.40613 0.41064 0.42791 0.43078 0.43862 0.44850 0.45496 0.49614 0.50537 0.51677 0.52322 0.56413 0.60578 0.61876 0.63734 0.65251 0.70981 0.71279 0.74820 0.76903 0.78055 0.80702 0.82200 0.84051 0.84257 0.85729 0.87507 0.88360 0.90867 0.93969 0.96367 1.00444 1.00883 1.04543 1.05325 1.07908 1.08463 1.09299 1.12115 1.12795 1.15186 1.17020 1.19501 1.21803 1.23542 1.26567 1.28418 1.34336 1.42714 1.48700 1.66684 1.71761 13.17970 22.36100 22.39599 22.50987 22.53132 22.60494 22.61546 22.63870 22.65292 22.70676 31.51659 41.51330 41.55198 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 I O O N C C C C C C C C C H H H H H H H H H H H H H H 0.022970 -0.308608 -0.302312 -0.397667 0.394038 -0.709473 -0.483830 -0.376109 -0.721515 -0.182573 -0.195721 0.289455 -0.495539 0.317160 0.220149 0.282894 0.239475 0.239230 0.211986 0.258160 0.239263 0.324463 0.210532 0.215781 0.239290 0.230227 0.238271 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I O O N C C C C C C C C C 0.022970 -0.308608 -0.302312 -0.073204 0.394038 -0.392312 0.019213 0.102596 -0.012106 0.027959 0.020060 0.289455 0.212250 0.00000 -2.10896309e-02 4.52556815e-01 -3.48893940e-01 1.49934697e+02 -1.75213847e+01 1.33987363e+02 -8.69126785e+00 2.57980561e+00 1.09138795e+02 -5.8178 -0.0002 0.0003 0.0004 7.2773 19.3264 44.4609 53.3975 72.7930 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.4252 53.3645 72.7796 79.8821 120.4004 127.4133 151.0886 171.0667 198.3227 213.5379 242.3128 280.6030 315.7971 351.4278 386.2876 391.1249 464.8212 503.4353 524.2154 538.6023 602.0033 659.1036 675.5687 707.0263 732.3065 817.2121 868.6545 888.7757 913.3905 939.6799 955.2091 964.1226 973.4634 1014.5199 1046.5927 1075.2737 1108.2694 1118.7992 1128.3266 1134.6793 1148.4884 1162.7389 1182.4524 1201.7205 1231.0044 1271.8622 1307.3780 1324.9007 1340.8591 1369.0807 1388.4213 1422.5578 1451.3572 1455.9914 1460.7959 1465.2567 1468.9377 1481.8943 1486.0874 1660.8476 1683.7915 2974.3982 2980.9452 2990.4092 2999.7235 3035.6692 3036.4409 3085.3210 3091.0050 3098.8788 3104.0409 3106.0017 3137.1731 3141.5122 3517.6085 5.2494 1.5873 2.5738 4.2535 2.8188 2.9123 4.7572 3.6401 6.6876 2.3911 1.1991 3.7985 3.2269 3.6826 2.1321 3.1074 3.1113 3.3062 4.1307 1.3702 3.7354 1.9259 2.0010 9.9203 3.7763 2.8349 2.8922 4.2498 3.2325 2.1406 1.6781 1.9333 1.3785 1.8167 4.4077 2.2046 2.5282 1.2553 1.6858 1.3060 1.4465 1.9914 1.0735 1.7161 1.7937 1.7373 1.4769 1.4507 1.6330 1.5800 1.2062 1.1525 1.0504 1.1020 1.1218 1.0961 1.0660 1.0574 1.5642 8.2901 6.5406 1.0634 1.0641 1.0361 1.0298 1.0958 1.0958 1.0890 1.0977 1.1046 1.1003 1.0843 1.1002 1.1041 1.0767 0.0061 0.0027 0.0080 0.0160 0.0241 0.0279 0.0640 0.0628 0.1550 0.0642 0.0415 0.1762 0.1896 0.2680 0.1874 0.2801 0.3961 0.4937 0.6688 0.2342 0.7976 0.4929 0.5381 2.9218 1.1932 1.1155 1.2858 1.9779 1.5889 1.1137 0.9021 1.0588 0.7696 1.1017 2.8446 1.5018 1.8296 0.9258 1.2645 0.9907 1.1242 1.5863 0.8844 1.4602 1.6014 1.6558 1.4873 1.5004 1.7299 1.7449 1.3700 1.3741 1.3037 1.3765 1.4105 1.3866 1.3552 1.3682 2.0354 13.4732 10.9255 5.5432 5.5713 5.4590 5.4597 5.9499 5.9528 6.1075 6.1791 6.2497 6.2462 6.1633 6.3796 6.4201 7.8493 0.6758 1.0043 6.0907 1.3605 2.8117 0.4209 0.3980 6.0125 5.1026 2.1836 0.7874 20.2994 5.4381 5.6078 0.3566 1.7951 1.3728 7.8942 3.5205 58.7718 61.5101 20.1557 51.0680 30.6952 0.7113 40.7985 7.5761 3.2665 13.8191 4.0711 6.1287 21.6928 0.2425 6.9143 154.5195 9.3299 34.6385 0.3704 18.5470 17.7442 48.1063 25.7814 2.0421 116.2146 83.7805 7.5345 20.1858 7.9364 10.0181 1.5410 24.6226 7.6782 13.0355 75.5744 87.7844 6.1863 55.7786 30.5834 267.0848 225.7545 11.1770 20.6070 17.1007 22.2228 46.9061 1.7752 17.0864 0.7287 26.8275 30.0977 12.1673 4.5293 50.4740 17.7058 46.4026 53 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 0.03 0.02 -0.13 0.11 -0.05 -0.03 0.04 0.03 -0.02 -0.07 0.05 0.00 -0.07 0.02 -0.02 -0.05 -0.03 0.00 -0.07 0.03 -0.10 -0.11 -0.05 0.05 -0.07 0.01 -0.11 -0.13 -0.03 -0.16 -0.16 -0.07 -0.05 0.02 0.01 -0.18 0.25 -0.10 -0.04 0.01 -0.07 0.08 -0.03 -0.03 0.03 -0.07 0.13 -0.08 -0.16 -0.01 -0.13 -0.07 -0.10 0.06 -0.06 0.00 0.06 -0.08 0.04 0.06 -0.06 0.00 -0.05 -0.07 0.02 -0.15 -0.17 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