Gaussian 09 GINC-KIMIK2021 CBGUSER 000014113 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:13,11,12,8,9,6,7,5,4,10,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s5;s5;s1s2s6;s8;s9;s11s12;s4;s6;s6;s7;s7;s8;s9;s3;s3;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25821.inp" -scrdir="/scratch/" chk=000014113.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000014113 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 10 26 10 7 21 22 5 6 7 14 8 9 10 15 16 17 18 11 19 12 20 13 23 13 24 25 1.3591 0.9809 1.2231 1.4584 1.0186 1.0192 1.5255 1.5457 1.5466 1.0998 1.3782 1.3782 1.5153 1.0951 1.0975 1.0964 1.0968 1.3949 1.0857 1.3949 1.0824 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 21 5 5 5 6 6 7 4 4 8 4 4 4 10 10 15 3 3 3 4 4 17 5 5 11 5 5 12 1 1 2 8 8 13 9 9 13 11 11 12 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 26 21 22 22 6 7 14 7 14 14 8 9 9 10 15 16 15 16 16 4 17 18 17 18 18 11 19 19 12 20 20 2 6 6 13 23 23 13 24 24 12 25 25 111.8481 110.0175 109.645 106.2185 110.2886 109.1433 107.952 113.47 107.2384 108.5791 118.7711 118.784 122.4448 113.9157 112.3157 109.1574 110.6342 104.6946 105.4805 113.1605 108.2128 108.4565 109.9341 110.3953 106.4324 118.7794 121.6274 119.5932 118.7707 124.4127 116.7767 122.885 111.5174 125.5724 119.9974 120.0007 120.0019 120.0011 120.0471 119.9498 120.0065 119.995 119.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 21 21 21 22 22 22 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 4 4 9 9 4 4 8 8 4 4 15 15 16 16 5 5 19 19 5 5 20 20 8 8 23 23 9 9 24 24 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 6 4 17 18 4 17 18 8 9 8 9 8 9 10 15 16 10 15 16 10 15 16 3 17 18 3 17 18 3 17 18 11 19 11 19 12 20 12 20 1 2 1 2 1 2 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -0.5607 -178.8271 65.4325 -172.4852 -57.4126 -51.0344 71.0479 -173.8795 150.028 -30.0003 -84.6764 95.2952 33.1627 -146.8657 -58.6724 68.1064 -175.2765 178.5302 -54.6909 61.9262 58.6354 -174.5857 -57.9686 -179.6987 59.1866 -57.935 -56.2719 -177.3867 65.4917 62.8574 -58.2574 -175.3789 179.9938 0.0587 0.0233 -179.9118 -179.9852 -2.3612 -0.0147 177.6093 149.4836 -28.7266 21.8336 -156.3765 -91.3452 90.4447 -0.0262 -179.9613 179.9103 -0.0249 0.009 179.4875 -177.7955 1.683 0.0212 -179.866 179.9563 0.0691 -0.0125 179.8747 -179.4915 0.3957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5168 LenP2D= 17923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.23D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00158 0.00296 0.00319 0.00595 0.00882 0.01903 0.02155 0.02161 0.02172 0.02194 0.02204 0.02225 0.02244 0.02283 0.02320 0.03725 0.04102 0.04280 0.04500 0.05075 0.05310 0.05448 0.05490 0.09132 0.09459 0.12866 0.13255 0.14830 0.15490 0.15963 0.16002 0.16010 0.16012 0.16027 0.16093 0.16679 0.19083 0.21840 0.22003 0.22038 0.22569 0.23240 0.23994 0.25010 0.26093 0.26922 0.27824 0.30841 0.32280 0.33807 0.33922 0.34053 0.34271 0.34558 0.35175 0.35269 0.35270 0.35291 0.35879 0.36615 0.42440 0.43708 0.44516 0.44807 0.45803 0.46463 0.47831 0.49707 0.50120 0.51130 0.89886 RFO step: Lambda=-9.25303391D-09. 1 2 0.00055675 0.00000033 0.00000027 0.00000005 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 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 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 2.65231 1.88288 2.36505 2.76649 1.92774 1.92974 2.88649 2.92948 2.97488 2.09383 2.67982 2.68515 2.86222 2.08422 2.09996 2.09108 2.09175 2.67132 2.07241 2.66831 2.07383 2.67114 2.07114 2.67331 2.07129 2.07077 1.90197 2.05145 2.03623 1.99382 1.96557 1.93347 1.89082 1.92977 1.86607 1.87415 2.10416 2.11341 2.06521 1.95976 1.95967 1.89028 1.90645 1.86705 1.87637 2.02946 1.90039 1.88831 1.87603 1.90816 1.85384 2.11125 2.07971 2.09214 2.11019 2.09368 2.07932 2.12449 1.94798 2.21055 2.09700 2.09136 2.09482 2.09771 2.09191 2.09356 2.08501 2.09951 2.09866 0.00250 3.12529 1.37351 -2.78835 -0.78068 -1.09191 1.02941 3.03709 2.10798 -1.06485 -2.00378 1.10658 0.04767 -3.12517 -1.23749 0.91881 2.98798 2.87223 -1.25465 0.81451 0.83733 2.99364 -1.22039 3.05349 0.91931 -1.08585 -1.03803 3.11098 1.10582 0.99187 -1.14231 3.13571 3.11099 -0.04472 -0.00021 3.12726 -3.11067 0.03446 0.00037 -3.13770 2.51884 -0.64269 0.33307 -2.82846 -1.69290 1.42876 -0.00117 3.13597 -3.12854 0.00860 0.00085 -3.14054 3.13894 -0.00245 0.00237 3.14068 -3.13476 0.00355 -0.00222 -3.14053 3.13918 0.00087 -0.00003 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 -0.00014 0.00000 0.00006 -0.00002 -0.00007 -0.00007 0.00001 -0.00005 -0.00015 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00017 0.00018 0.00029 -0.00004 0.00005 -0.00005 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00007 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00007 0.00003 -0.00004 0.00007 0.00005 -0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00006 0.00006 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00011 0.00073 0.00080 0.00074 -0.00031 -0.00024 -0.00029 -0.00008 -0.00012 -0.00006 -0.00010 -0.00002 -0.00006 -0.00031 -0.00030 -0.00035 -0.00035 -0.00034 -0.00039 -0.00039 -0.00038 -0.00043 0.00013 0.00008 0.00007 0.00013 0.00008 0.00006 0.00015 0.00010 0.00008 0.00003 0.00002 0.00007 0.00005 -0.00004 -0.00005 -0.00008 -0.00009 0.00097 0.00087 0.00094 0.00085 0.00101 0.00091 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00007 -0.00003 -0.00007 0.00003 0.00007 0.00002 0.00006 0.00001 0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00016 0.00013 0.00012 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00006 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00082 0.00084 0.00084 0.00018 0.00020 0.00021 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00010 0.00011 0.00007 0.00011 0.00013 0.00009 0.00011 0.00012 0.00008 -0.00001 -0.00007 -0.00003 0.00000 -0.00007 -0.00002 0.00000 -0.00006 -0.00002 -0.00005 -0.00006 -0.00008 -0.00008 0.00006 0.00008 0.00008 0.00010 0.00044 0.00046 0.00041 0.00042 0.00045 0.00047 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00005 -0.00004 -0.00007 0.00005 0.00006 0.00004 0.00005 -0.00005 -0.00006 -0.00002 -0.00003 -0.00013 0.00000 0.00007 -0.00008 -0.00008 -0.00008 0.00000 -0.00006 -0.00007 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00006 0.00032 0.00031 0.00041 -0.00002 0.00003 -0.00005 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00010 0.00001 -0.00001 -0.00004 0.00001 -0.00008 -0.00007 0.00009 -0.00005 0.00005 0.00004 -0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00004 -0.00003 0.00006 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00006 -0.00014 0.00154 0.00164 0.00159 -0.00013 -0.00004 -0.00009 -0.00009 -0.00011 -0.00008 -0.00010 -0.00005 -0.00007 -0.00022 -0.00019 -0.00028 -0.00024 -0.00021 -0.00030 -0.00029 -0.00026 -0.00035 0.00013 0.00001 0.00004 0.00012 0.00001 0.00003 0.00015 0.00004 0.00006 -0.00002 -0.00004 0.00000 -0.00003 0.00002 0.00003 0.00000 0.00001 0.00140 0.00133 0.00135 0.00127 0.00146 0.00138 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003 2.65218 1.88289 2.36512 2.76641 1.92766 1.92966 2.88649 2.92942 2.97481 2.09382 2.67981 2.68518 2.86222 2.08424 2.09998 2.09110 2.09176 2.67133 2.07241 2.66828 2.07383 2.67113 2.07114 2.67332 2.07129 2.07077 1.90203 2.05177 2.03654 1.99423 1.96555 1.93350 1.89077 1.92977 1.86608 1.87418 2.10416 2.11342 2.06520 1.95986 1.95968 1.89028 1.90641 1.86706 1.87629 2.02939 1.90048 1.88826 1.87608 1.90820 1.85378 2.11126 2.07971 2.09213 2.11019 2.09363 2.07936 2.12445 1.94803 2.21052 2.09700 2.09134 2.09484 2.09771 2.09192 2.09355 2.08500 2.09953 2.09865 0.00244 3.12516 1.37505 -2.78672 -0.77909 -1.09204 1.02937 3.03700 2.10789 -1.06496 -2.00386 1.10648 0.04762 -3.12524 -1.23771 0.91863 2.98770 2.87199 -1.25486 0.81421 0.83704 2.99338 -1.22074 3.05362 0.91933 -1.08581 -1.03790 3.11099 1.10586 0.99202 -1.14227 3.13578 3.11097 -0.04476 -0.00021 3.12724 -3.11064 0.03449 0.00037 -3.13768 2.52025 -0.64136 0.33442 -2.82719 -1.69144 1.43014 -0.00117 3.13598 -3.12852 0.00862 0.00086 -3.14056 3.13894 -0.00248 0.00239 3.14067 -3.13475 0.00353 -0.00223 -3.14052 3.13919 0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.003576 0.000557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.253572e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 10 26 10 7 21 22 5 6 7 14 8 9 10 15 16 17 18 11 19 12 20 13 23 13 24 25 1.4035 0.9964 1.2515 1.464 1.0201 1.0212 1.5275 1.5502 1.5742 1.108 1.4181 1.4209 1.5146 1.1029 1.1113 1.1066 1.1069 1.4136 1.0967 1.412 1.0974 1.4135 1.096 1.4147 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 21 5 5 5 6 6 7 4 4 8 4 4 4 10 10 15 3 3 3 4 4 17 5 5 11 5 5 12 1 1 2 8 8 13 9 9 13 11 11 12 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 26 21 22 22 6 7 14 7 14 14 8 9 9 10 15 16 15 16 16 4 17 18 17 18 18 11 19 19 12 20 20 2 6 6 13 23 23 13 24 24 12 25 25 108.9748 117.5394 116.6675 114.2373 112.6189 110.7798 108.3363 110.5674 106.9182 107.3807 120.5593 121.0892 118.3281 112.2858 112.2807 108.3052 109.2314 106.9741 107.5081 116.2797 108.8844 108.192 107.4888 109.3296 106.2174 120.9659 119.1584 119.8708 120.9048 119.9589 119.136 121.7241 111.6109 126.655 120.1491 119.826 120.0245 120.1898 119.8579 119.9523 119.4622 120.2929 120.2446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 21 21 21 22 22 22 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 4 4 9 9 4 4 8 8 4 4 15 15 16 16 5 5 19 19 5 5 20 20 8 8 23 23 9 9 24 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 10 10 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 6 4 17 18 4 17 18 8 9 8 9 8 9 10 15 16 10 15 16 10 15 16 3 17 18 3 17 18 3 17 18 11 19 11 19 12 20 12 20 1 2 1 2 1 2 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 0.1435 179.0661 78.6961 -159.7609 -44.7295 -62.562 58.981 174.0125 120.7785 -61.0114 -114.8079 63.4022 2.7311 -179.0588 -70.9031 52.6441 171.1984 164.5666 -71.8862 46.6681 47.9755 171.5227 -69.923 174.952 52.6726 -62.2145 -59.4745 178.2461 63.359 56.8297 -65.4496 179.6632 178.2466 -2.5623 -0.0121 179.179 -178.228 1.9743 0.021 -179.7767 144.3191 -36.8232 19.0834 -162.0589 -96.996 81.8617 -0.0668 179.6779 -179.2521 0.4925 0.0487 -179.9399 179.8481 -0.1406 0.1358 179.9478 -179.6083 0.2036 -0.1269 -179.939 179.8617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:13,11,12,8,9,6,7,5,4,10,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s5;s5;s1s2s6;s8;s9;s11s12;s4;s6;s6;s7;s7;s8;s9;s3;s3;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268980 0.000000 5.359044 4.993902 0.000000 3.693959 2.943312 2.508674 0.000000 3.984135 3.217245 3.821879 1.525505 0.000000 2.377831 2.438959 3.030169 1.545719 2.520255 0.000000 4.918325 4.453240 1.458435 1.546633 2.503333 2.585646 0.000000 5.121717 3.883128 4.560683 2.500129 1.378241 3.744441 3.245846 0.000000 3.644180 3.594119 4.633228 2.500297 1.378243 2.820292 3.345137 2.416045 0.000000 1.359098 1.223107 4.438896 2.566024 3.022541 1.515314 3.945457 4.060996 3.134574 0.000000 5.847705 4.748410 5.858799 3.781962 2.386702 4.854830 4.472427 1.394879 2.789834 4.974969 0.000000 4.609236 4.515232 5.915386 3.782040 2.386629 4.183653 4.544915 2.789670 1.394916 4.252655 2.415922 0.000000 5.630523 5.020180 6.435793 4.281228 2.755723 5.030893 5.006124 2.415832 2.416027 5.054427 1.394719 1.394856 0.000000 4.082300 2.734695 2.777304 1.099770 2.137959 2.146226 2.164590 2.613029 3.325908 2.772607 3.978185 4.478781 4.737181 0.000000 2.449880 3.276375 3.319632 2.207691 2.862728 1.095078 2.832155 4.220274 2.700581 2.159840 5.174286 4.031878 5.098558 3.079067 0.000000 2.835987 2.899870 2.718247 2.169585 3.465144 1.097478 2.839510 4.580603 3.899676 2.084309 5.795027 5.273362 6.082333 2.450266 1.745054 0.000000 5.810143 5.042814 2.080568 2.179575 2.734473 3.524783 1.096430 2.999898 3.761400 4.739095 4.173303 4.750159 4.919028 2.485015 3.850361 3.816869 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22.54004 22.56835 22.59968 22.63228 22.66783 22.70227 22.70747 22.81761 31.47522 41.46115 41.54031 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 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 -18.81532 -18.76426 -13.97704 -10.03943 -9.92047 -9.91847 -9.91048 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5.658455 4.905158 6.132763 3.863258 2.464171 4.856821 4.786944 1.413601 2.819956 4.936120 0.000000 5.326826 5.531345 5.897455 3.867874 2.464501 4.489426 4.454702 2.819303 1.412008 4.981660 2.442595 0.000000 5.900889 5.683035 6.576402 4.380292 2.853196 5.198228 5.135282 2.450184 2.450298 5.431187 1.413508 1.414652 0.000000 4.015004 2.613556 2.800386 1.108006 2.150742 2.151866 2.178990 2.603119 3.457882 2.662087 4.015142 4.615206 4.841997 0.000000 2.440084 3.312548 3.594297 2.217226 2.795656 1.102921 2.938738 4.070294 2.863119 2.147320 5.060196 4.148181 5.097487 3.090826 0.000000 2.953094 2.919589 2.624774 2.172593 3.496405 1.111253 2.676746 4.572545 4.126871 2.124075 5.845306 5.501483 6.238921 2.530762 1.785708 0.000000 5.825630 5.031086 2.101492 2.179376 2.705840 3.505982 1.106551 3.441924 3.366472 4.702897 4.503991 4.445110 4.928595 2.512408 3.902651 3.710414 0.000000 5.092951 5.034488 2.092906 2.203868 2.811184 2.830970 1.106906 4.066638 2.886079 4.291720 5.050172 4.155377 5.091114 3.094876 2.768051 3.010822 1.770269 0.000000 4.998585 3.485277 4.865534 2.752820 2.174657 3.882421 3.839623 1.096670 3.431686 3.871208 2.178335 3.915911 3.442433 2.330117 4.537449 4.642191 3.623863 4.538585 0.000000 4.321452 4.891907 4.330991 2.781005 2.186496 3.016509 3.059806 3.437340 1.097421 3.992997 3.917286 2.169567 3.438258 3.839946 2.402972 3.843540 3.499428 2.452934 4.345277 0.000000 5.230838 4.951369 1.020116 3.039862 4.406905 3.037492 2.136540 5.516780 4.928402 4.350158 6.784011 6.312282 7.127976 3.382857 3.393939 2.313948 2.992132 2.403405 5.578243 4.502534 0.000000 5.760264 4.751570 1.021173 2.915254 4.275729 3.513155 2.127885 5.014755 5.182994 4.566944 6.347834 6.480322 6.985580 2.727421 4.237392 2.985282 2.478822 2.998415 4.790537 5.109162 1.714267 0.000000 6.417846 5.435214 6.955768 4.734977 3.452869 5.754067 5.675089 2.177297 3.915928 5.671904 1.095998 3.437809 2.179349 4.688901 6.051666 6.712589 5.295947 6.038282 2.504919 5.013267 7.662717 7.054064 0.000000 5.894778 6.418948 6.584067 4.742752 3.454062 5.198319 5.171496 3.915371 2.176276 5.745158 3.437224 1.096080 2.179671 5.586720 4.658655 6.175961 5.205912 4.669535 5.011972 2.492023 6.909079 7.265560 4.345881 0.000000 6.795593 6.648146 7.640461 5.476069 3.949001 6.261351 6.190874 3.444542 3.443973 6.426592 2.182068 2.182582 1.095806 5.916146 6.106122 7.314527 5.928059 6.096657 4.349030 4.341846 8.197091 8.053000 2.514663 2.513853 0.000000 0.996378 2.388745 6.264233 4.434918 4.706018 3.278233 5.796515 5.202639 5.116344 1.967772 5.992772 5.917002 6.320992 4.579189 3.419734 3.773480 6.605920 6.013807 5.306826 5.171080 6.083748 6.473967 6.626147 6.507549 7.149078 0.000000 0.9135061 0.5723814 0.4381364 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5149 LenP2D= 17689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.80D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -592.986154736609 -592.986556241362 -0.000401504753 -593.179518950906 -0.192962709544 -592.512425582480 0.667093368426 -593.217761690659 -0.705336108178 -593.284203603100 -0.066441912441 -593.285155310732 -0.000951707632 -593.285208911902 -0.000053601170 -593.285220677211 -0.000011765308 -593.285222261943 -0.000001584733 -593.285311933254 -0.000089671311 -593.285312173257 -0.000000240002 -593.285312139886 0.000000033371 -593.285312205957 -0.000000066072 -593.285312216067 -0.000000010110 -593.285312216390 -0.000000000323 -593.285312216410 -0.000000000020 -593.285312216408 0.000000000002 -593.285312216 18 5.912180422311e+02 -2.959719064974e+03 9.875494717170e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97010667e-01 4.94068092e-01 3.09361607e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010282978 0.010721448 0.027883803 -0.008749093 0.008963406 -0.041552882 0.009217284 -0.003991988 0.000649222 -0.010714732 0.012778245 0.001510794 0.048221340 -0.009693303 -0.007369545 0.008133786 -0.007250451 -0.002296242 0.000727397 0.002055486 0.001567016 -0.017824946 -0.005297618 -0.011371703 -0.017622535 0.011397532 0.020165223 -0.006222741 -0.027862788 0.018222066 -0.009263360 -0.005328729 -0.009486973 -0.005411129 0.005863881 0.009289159 -0.013278216 0.004906625 0.002073599 0.001869700 -0.001621099 -0.005327272 -0.000596549 0.001918276 0.004597617 0.008579088 -0.004191135 -0.001025815 -0.005459249 -0.001376220 -0.003393195 -0.002308121 0.001066249 0.005917455 0.004317752 -0.002891458 -0.005180098 0.008592710 0.001059480 0.001647096 0.008492863 0.000229924 0.010344776 0.003830071 -0.006540534 -0.011750290 -0.005099816 -0.001496441 -0.004453954 -0.002153568 0.004053228 0.005238207 -0.006433284 0.002163051 0.000505350 -0.001127632 0.010364931 -0.006403413 0.048221340 0.011284077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.302336338821 -593.302345781560 -0.000009442739 -593.302345686156 0.000000095404 -593.302345857015 -0.000000170860 -593.302345876164 -0.000000019149 -593.302345882844 -0.000000006680 -593.302345883133 -0.000000000289 -593.302345883151 -0.000000000019 -593.302345883166 -0.000000000015 -593.302345883 9 5.903568035323e+02 -2.919645940861e+03 9.681773902506e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 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 -18.810774 -18.766275 -13.978103 -10.038115 -9.926314 -9.918305 -9.912643 -9.912030 -9.905341 -9.904318 -9.903897 -9.903776 -9.901589 -1.015729 -0.935284 -0.806411 -0.776313 -0.730388 -0.676655 -0.671954 -0.632068 -0.571314 -0.550349 -0.541884 -0.506873 -0.466194 -0.455791 -0.444319 -0.427192 -0.413825 -0.410673 -0.397497 -0.393130 -0.371320 -0.368338 -0.354974 -0.346851 -0.334106 -0.327138 -0.314283 -0.307970 -0.293006 -0.287597 -0.275403 -0.233571 -0.224072 -0.221605 -0.179312 -0.051079 -0.037515 -0.034693 0.039079 0.056500 0.085242 0.093426 0.101614 0.110484 0.114611 0.125891 0.133154 0.139871 0.142156 0.153560 0.169721 0.171576 0.175981 0.184155 0.203295 0.206211 0.214147 0.221917 0.229385 0.240463 0.250356 0.270283 0.274884 0.284542 0.293834 0.315736 0.320138 0.325579 0.330786 0.349733 0.356046 0.369493 0.372538 0.382520 0.395079 0.400246 0.405478 0.414023 0.424072 0.431623 0.439497 0.457532 0.473833 0.478087 0.488014 0.488252 0.508533 0.521699 0.538200 0.569017 0.585472 0.599113 0.616938 0.631828 0.638336 0.656411 0.670720 0.683473 0.703015 0.750610 0.757004 0.781649 0.808609 0.817329 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1.299652 1.240989 1.295572 1.415257 1.368945 1.385110 1.301837 1.482216 1.447510 1.479864 1.506996 1.814019 1.513476 1.436067 1.973366 1.788057 1.529353 1.658066 1.823778 2.106266 1.861016 1.869059 1.963950 2.070497 1.984034 2.132703 2.407739 2.323275 1.999856 2.071447 2.181616 1.998328 2.029299 2.030397 2.558059 2.238020 2.790349 2.367849 2.578108 2.164667 2.403237 2.037456 2.635244 2.717097 2.452780 2.455033 2.645123 2.619250 2.757005 2.879681 2.922577 2.931319 3.092358 3.031123 2.933061 2.988223 2.639432 2.763149 2.921303 3.049317 2.896722 2.699090 2.805439 2.684730 2.579125 2.745361 2.842652 2.725337 2.735458 2.994827 3.074396 2.975783 4.824404 5.202319 57.411181 57.402494 57.410184 57.406056 57.400050 57.397402 57.396538 57.389630 57.390320 57.381952 80.072819 105.854973 105.842251 5.903568035323D+02 PT2149.100S 2017-04-20T11:46:37.000+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 O O N C C C C C C C C C C H H H H H H H H H H H H H 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5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13239 0.85934 0.95684 0.88746 1.25958 0.99161 1.18788 0.51341 0.20892 0.41779 1.13254 0.85916 0.97723 0.85076 1.02247 1.30165 1.05126 0.37789 0.46069 0.20641 1.15920 0.83135 0.82513 0.72090 0.91996 1.17875 1.00665 0.17278 0.52062 0.23056 1.17433 0.81400 0.72253 0.62608 0.85112 0.84988 0.92107 0.05389 0.03738 0.17931 1.17441 0.81397 0.75503 0.40296 0.89412 0.76978 0.91434 -0.12839 0.17922 -0.29486 1.17424 0.81414 0.72646 0.65722 0.91430 0.86929 0.90582 0.16908 0.10181 0.17171 1.17437 0.81424 0.73018 0.63655 0.81360 0.87391 0.92755 0.11181 0.13936 0.21950 1.17440 0.81404 0.75328 0.55931 0.91090 0.76891 0.92915 0.09600 0.24666 0.19232 1.17437 0.81404 0.75064 0.54479 0.91644 0.77711 0.92263 0.10246 0.23851 0.15058 1.17472 0.81393 0.81305 0.23740 0.70247 0.84174 0.86488 0.17540 0.09406 0.08740 1.17442 0.81414 0.75596 0.51901 0.91372 0.76206 0.92669 0.05393 0.23030 0.06813 1.17442 0.81413 0.75480 0.52962 0.90872 0.76418 0.93112 0.01461 0.23758 0.11451 1.17442 0.81417 0.75490 0.53430 0.92678 0.76863 0.90741 0.14518 0.23975 -0.02081 0.51397 0.24844 0.50960 0.24206 0.50369 0.27078 0.51422 0.24989 0.51588 0.27317 0.51557 0.24531 0.51747 0.25998 0.50242 0.22088 0.50066 0.22343 0.51613 0.25846 0.51640 0.26049 0.51597 0.25620 0.47341 0.15060 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.415230 -0.240049 -0.565912 -0.229579 0.519409 -0.504068 -0.441085 -0.444985 -0.391577 0.194951 -0.218363 -0.243680 -0.244742 0.237586 0.248332 0.225522 0.235896 0.210955 0.239119 0.222547 0.276699 0.275909 0.225415 0.223103 0.227833 0.375994 0.00000 2.41816919e-01 1.59604571e-01 3.51857302e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6146 0.4057 0.8943 1.1585 -68.3137 -79.5951 -77.6468 -1.1486 1.4935 3.5020 6.8715 -4.4099 -2.4616 -1.1486 1.4935 3.5020 -10.3805 71.9298 20.8833 6.3079 8.7396 1.2806 -20.6961 -6.8463 -23.5273 1.6632 -1790.4791 -1008.2304 -508.8982 -52.5268 63.2093 153.5301 88.3026 84.7316 111.4492 -514.8715 -405.3476 -276.8314 38.9369 -36.7591 -20.6906 0 -593.3023459 5.142E-9 1.252E-5 5.1087656,-3.2786277,-1.830138,-0.8539673,1.1104108,2.6036448 C01 [X(C10H13N1O2)] 0.2418169 0.1596046 0.3518573 @ -0.000001004 -0.000029052 -0.000023788 -0.000003604 -0.000000299 -0.000034975 0.000010232 0.000017674 -0.000017234 0.000003164 -0.000013101 -0.000004387 0.000015138 0.000004830 0.000008050 -0.000008793 -0.000002753 -0.000015981 -0.000004108 -0.000003130 -0.000007413 0.000001455 -0.000001293 -0.000005150 -0.000011787 -0.000000759 0.000005052 0.000014207 0.000026988 0.000074526 -0.000002748 0.000005091 -0.000001057 0.000006234 0.000001326 -0.000001992 -0.000004694 0.000002367 -0.000005913 -0.000000984 0.000002744 -0.000000434 0.000000831 -0.000003235 0.000003779 0.000002437 -0.000004659 0.000005402 -0.000008364 -0.000004560 0.000007683 0.000002523 0.000000518 -0.000000375 0.000001580 0.000004056 -0.000001633 0.000001082 0.000001825 -0.000001496 -0.000013168 -0.000019875 0.000009003 -0.000004803 0.000001944 0.000006189 0.000001680 0.000005728 -0.000002448 -0.000002330 0.000001217 -0.000000178 0.000000577 0.000003871 -0.000000222 0.000005248 0.000002538 0.000004994 166.11249999999995 AuxInfo=1/0/N:13,11,12,8,9,6,7,5,4,10,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s5;s5;s1s2s6;s8;s9;s11s12;s4;s6;s6;s7;s7;s8;s9;s3;s3;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000014113 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,11,12,8,9,6,7,5,4,10,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s5;s5;s1s2s6;s8;s9;s11s12;s4;s6;s6;s7;s7;s8;s9;s3;s3;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26299.inp" -scrdir="/scratch/" chk=000014113-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 000014113 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000175 0.000050 0.074817 0.022820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.529985e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 767.8094317463 156 364 156 48 48 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 26 26 26 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 0 166.11249999999995 AuxInfo=1/0/N:13,11,12,8,9,6,7,5,4,10,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s5;s5;s1s2s6;s8;s9;s11s12;s4;s6;s6;s7;s7;s8;s9;s3;s3;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320255 0.000000 5.446214 4.823703 0.000000 3.696272 2.980010 2.581120 0.000000 4.059910 3.544083 3.890848 1.527466 0.000000 2.414517 2.474616 3.090410 1.550213 2.560800 0.000000 4.958693 4.420440 1.463962 1.574240 2.552954 2.568281 0.000000 4.785955 3.777096 4.863120 2.558666 1.418097 3.663253 3.611755 0.000000 4.390940 4.560746 4.565407 2.567810 1.420922 3.163125 3.161316 2.437691 0.000000 1.403542 1.251533 4.383692 2.545204 3.164563 1.514619 3.910064 3.832567 3.892440 0.000000 5.658455 4.905158 6.132763 3.863258 2.464171 4.856821 4.786943 1.413601 2.819955 4.936119 0.000000 5.326826 5.531345 5.897455 3.867874 2.464502 4.489426 4.454702 2.819303 1.412009 4.981660 2.442594 0.000000 5.900889 5.683035 6.576401 4.380292 2.853196 5.198228 5.135281 2.450184 2.450298 5.431187 1.413507 1.414652 0.000000 4.015003 2.613557 2.800386 1.108005 2.150742 2.151865 2.178990 2.603119 3.457882 2.662087 4.015142 4.615207 4.841997 0.000000 2.440084 3.312548 3.594296 2.217226 2.795656 1.102922 2.938739 4.070295 2.863119 2.147321 5.060197 4.148182 5.097487 3.090826 0.000000 2.953094 2.919589 2.624774 2.172593 3.496405 1.111253 2.676747 4.572545 4.126872 2.124075 5.845306 5.501484 6.238921 2.530762 1.785709 0.000000 5.825630 5.031086 2.101492 2.179377 2.705840 3.505982 1.106551 3.441925 3.366472 4.702897 4.503991 4.445111 4.928595 2.512409 3.902652 3.710415 0.000000 5.092951 5.034488 2.092906 2.203869 2.811184 2.830970 1.106906 4.066638 2.886079 4.291720 5.050171 4.155377 5.091114 3.094876 2.768051 3.010823 1.770269 0.000000 4.998585 3.485276 4.865534 2.752820 2.174657 3.882421 3.839623 1.096669 3.431685 3.871207 2.178335 3.915911 3.442433 2.330117 4.537449 4.642191 3.623864 4.538585 0.000000 4.321452 4.891907 4.330990 2.781005 2.186496 3.016509 3.059806 3.437340 1.097421 3.992997 3.917286 2.169567 3.438257 3.839946 2.402972 3.843541 3.499428 2.452934 4.345276 0.000000 5.230838 4.951369 1.020115 3.039862 4.406904 3.037492 2.136541 5.516781 4.928401 4.350158 6.784011 6.312283 7.127975 3.382857 3.393939 2.313948 2.992132 2.403405 5.578243 4.502534 0.000000 5.760264 4.751570 1.021173 2.915253 4.275728 3.513154 2.127884 5.014755 5.182993 4.566944 6.347834 6.480322 6.985579 2.727421 4.237391 2.985282 2.478822 2.998414 4.790537 5.109162 1.714267 0.000000 6.417846 5.435213 6.955767 4.734977 3.452869 5.754066 5.675088 2.177297 3.915928 5.671903 1.095997 3.437809 2.179349 4.688900 6.051666 6.712589 5.295947 6.038282 2.504918 5.013266 7.662717 7.054063 0.000000 5.894778 6.418948 6.584067 4.742753 3.454063 5.198320 5.171496 3.915371 2.176277 5.745158 3.437224 1.096080 2.179671 5.586721 4.658655 6.175962 5.205913 4.669536 5.011972 2.492023 6.909080 7.265560 4.345881 0.000000 6.795593 6.648146 7.640461 5.476069 3.949001 6.261351 6.190874 3.444542 3.443974 6.426591 2.182068 2.182582 1.095806 5.916146 6.106123 7.314528 5.928060 6.096658 4.349030 4.341846 8.197091 8.053000 2.514663 2.513853 0.000000 0.996379 2.388745 6.264233 4.434918 4.706018 3.278234 5.796516 5.202639 5.116344 1.967773 5.992772 5.917002 6.320991 4.579190 3.419734 3.773481 6.605921 6.013807 5.306826 5.171080 6.083749 6.473967 6.626146 6.507549 7.149078 0.000000 C10H13NO2 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 0 166.11249999999995 AuxInfo=1/0/N:13,11,12,8,9,6,7,5,4,10,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,13.1/rA:26OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s5;s5;s1s2s6;s8;s9;s11s12;s4;s6;s6;s7;s7;s8;s9;s3;s3;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9135062 0.5723815 0.4381364 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= 5460 NPrTT= 27807 LenC2= 5149 LenP2D= 17689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.80D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.018801663147 -593.005685008712 0.013116654435 -593.189095235327 -0.183410226615 -592.556983012762 0.632112222565 -593.243533813767 -0.686550801005 -593.301082117981 -0.057548304213 -593.302200211245 -0.001118093265 -593.302284484345 -0.000084273099 -593.302295453462 -0.000010969118 -593.302296814007 -0.000001360545 -593.302348920838 -0.000052106831 -593.302349085892 -0.000000165054 -593.302349058025 0.000000027868 -593.302349136126 -0.000000078102 -593.302349148365 -0.000000012239 -593.302349148888 -0.000000000523 -593.302349148892 -0.000000000004 -593.302349148915 -0.000000000023 -593.302349149 18 5.903566942647e+02 -2.919645683712e+03 9.681772085517e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930947. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 2.13D+02 6.16D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 7.61D+01 3.38D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 1.71D-01 5.17D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 6.46D-05 9.16D-04. 49 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 1.34D-08 2.27D-05. 4 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 1.13D-12 1.02D-07. 2 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 4.72D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 367 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.419 14.838 99.498 0.452 -3.867 114.502 230.232 33.849 148.232 1.806 -13.568 252.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1114.300S 2017-04-20T11:51:28.000+02:00 -18.81078 -18.76628 -13.97810 -10.03812 -9.92631 -9.91831 -9.91265 -9.91202 -9.90535 -9.90433 -9.90390 -9.90379 -9.90160 -1.01573 -0.93529 -0.80641 -0.77632 -0.73039 -0.67666 -0.67196 -0.63207 -0.57131 -0.55035 -0.54189 -0.50687 -0.46619 -0.45580 -0.44432 -0.42719 -0.41383 -0.41067 -0.39750 -0.39313 -0.37132 -0.36834 -0.35497 -0.34685 -0.33411 -0.32714 -0.31429 -0.30797 -0.29301 -0.28760 -0.27541 -0.23357 -0.22407 -0.22160 -0.17931 -0.05108 -0.03752 -0.03469 0.03908 0.05650 0.08523 0.09343 0.10162 0.11048 0.11460 0.12589 0.13314 0.13987 0.14216 0.15356 0.16972 0.17156 0.17598 0.18416 0.20329 0.20620 0.21415 0.22190 0.22934 0.24043 0.25034 0.27022 0.27487 0.28454 0.29380 0.31574 0.32012 0.32556 0.33076 0.34975 0.35605 0.36950 0.37248 0.38252 0.39503 0.40025 0.40546 0.41394 0.42408 0.43161 0.43950 0.45753 0.47382 0.47809 0.48801 0.48825 0.50852 0.52167 0.53821 0.56902 0.58548 0.59915 0.61695 0.63185 0.63836 0.65643 0.67073 0.68347 0.70301 0.75062 0.75703 0.78164 0.80861 0.81731 0.85282 0.87906 0.89709 0.91682 0.92834 0.94135 0.96045 0.97383 0.99372 1.00506 1.02687 1.03896 1.08855 1.11641 1.13071 1.15729 1.18758 1.20985 1.24250 1.28209 1.34168 1.36479 1.45381 1.51816 1.57633 1.70013 22.30680 22.39873 22.52751 22.55851 22.59247 22.62737 22.65577 22.68307 22.69662 22.78121 31.46331 41.45076 41.53469 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.415202 -0.239981 -0.565923 -0.229188 0.519238 -0.504041 -0.441120 -0.444826 -0.391676 0.194781 -0.218380 -0.243654 -0.244719 0.237490 0.248312 0.225509 0.235870 0.210924 0.239100 0.222558 0.276692 0.275892 0.225419 0.223102 0.227820 0.376005 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.039198 -0.239981 -0.013340 0.008302 0.519238 -0.030220 0.005674 -0.205726 -0.169118 0.194781 0.007039 -0.020552 -0.016900 0.00000 2.12668356e-01 -5.42436183e-02 -3.99500226e-01 1.38419064e+02 1.48382886e+01 9.94984289e+01 4.51660428e-01 -3.86703213e+00 1.14501548e+02 -8.6242 -4.2598 -0.0007 0.0006 0.0007 10.4268 23.4973 31.1361 46.6070 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5847 31.1221 46.5792 87.8263 104.7886 153.3258 185.5259 232.7424 281.8372 311.4773 325.7260 383.6476 403.2194 423.7673 477.4046 526.1448 536.1653 595.1310 607.6348 617.6736 666.7998 703.9682 764.0497 776.0459 820.5469 849.7878 881.6966 912.6894 948.7508 965.2477 973.1940 990.5690 993.9607 1027.7056 1048.8656 1063.3584 1077.6202 1106.3654 1140.4860 1171.8098 1181.3087 1189.3944 1211.9892 1252.0442 1289.1255 1298.4442 1331.6367 1335.9174 1347.5537 1367.5469 1387.1762 1442.0502 1443.3118 1456.0372 1483.1811 1591.9813 1612.8149 1635.9097 1661.0366 2963.3582 2988.6494 2999.3672 3051.0212 3073.0007 3112.0139 3120.2936 3132.2151 3143.6384 3161.8979 3503.5196 3507.2534 3637.0056 3.9335 7.5536 7.1451 2.6224 3.6562 3.1741 3.2665 3.3435 1.3103 3.0805 2.7524 1.4465 2.7875 3.2499 3.0568 2.3849 2.7551 3.7171 3.1196 6.0067 1.6951 1.6583 2.2504 2.8711 1.5572 1.2511 3.8018 1.4744 1.9725 2.5553 1.4008 5.0792 1.3750 2.2001 2.8064 2.0196 1.6177 3.9603 1.6999 1.0562 1.3111 1.1183 2.0334 1.4879 1.5139 1.4954 1.2301 1.2103 1.4543 1.6982 4.0370 1.3794 1.5147 1.0958 2.3101 5.9347 6.0906 1.0986 8.3494 1.0656 1.0620 1.0828 1.1041 1.0929 1.0868 1.0865 1.0912 1.0959 1.1015 1.0443 1.0637 1.1003 0.0011 0.0043 0.0091 0.0119 0.0237 0.0440 0.0662 0.1067 0.0613 0.1761 0.1721 0.1254 0.2670 0.3439 0.4105 0.3890 0.4666 0.7757 0.6786 1.3502 0.4441 0.4842 0.7740 1.0188 0.6177 0.5323 1.7413 0.7236 1.0461 1.4027 0.7816 2.9364 0.8004 1.3691 1.8191 1.3455 1.1069 2.8561 1.3027 0.8545 1.0780 0.9321 1.7598 1.3743 1.4823 1.4855 1.2852 1.2726 1.5559 1.8712 4.5769 1.6901 1.8591 1.3687 2.9941 8.8618 9.3343 1.7323 13.5726 5.5135 5.5888 5.7393 6.0553 6.0808 6.2011 6.2324 6.3073 6.3811 6.4882 7.5526 7.7093 8.5751 0.3710 1.7199 0.8895 4.6734 1.6881 1.8132 5.5839 2.7832 43.5585 4.9697 39.8380 253.2625 0.1735 97.2092 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