Gaussian 09 GINC-KIMIK2031 CBGUSER 000087258 EM64L-G09RevD.01 16-Jun-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 277.23726099999993 0 1 AuxInfo=1/0/N:14,15,12,10,11,13,9,7,8,5,6,4,3,2,1/E:(1,2)(10,11)/CRV:5.3,6.3,8.1,9.1,12.4,13.1/rA:25SSS1P4OOO1O1NCC3CC3CCHHHHHHHHHH/rB:;;s1s3;s4;s4;;;;s1s9;s7s9;s2s11;s2s8s9;s5;s6;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30811.inp" -scrdir="/scratch/" chk=000087258.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 000087258 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 32 32 32 31 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 1 0 0 0 0 2 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 11 12 12 14 14 14 15 15 15 4 10 12 13 4 5 6 14 15 11 13 10 11 13 16 17 12 18 19 20 21 22 23 24 25 2.1275 1.8028 1.8019 1.753 1.9622 1.6354 1.6354 1.418 1.418 1.2276 1.2223 1.4324 1.3993 1.3896 1.094 1.0942 1.5032 1.0927 1.0928 1.0925 1.0929 1.0926 1.0926 1.0926 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 12 1 1 1 3 3 5 4 4 10 10 11 1 1 1 9 9 16 7 7 9 2 2 2 11 11 18 2 2 8 5 5 5 20 20 21 6 6 6 23 23 24 1 2 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 13 3 5 6 5 6 6 14 15 11 13 13 9 16 17 16 17 17 9 12 12 11 18 19 18 19 19 8 9 9 20 21 22 21 22 22 23 24 25 24 25 25 105.3187 94.1191 118.6288 106.8394 106.9803 112.26 112.0755 97.9193 120.3665 120.3645 121.5826 121.5768 116.8406 110.7055 108.9039 108.7512 109.7935 109.9198 108.7267 125.493 122.1598 112.3471 106.545 110.2799 110.2975 109.631 109.6293 110.3813 122.1934 110.1466 127.6599 111.057 108.5205 109.7162 108.8156 109.8859 108.7975 111.1174 109.6513 108.5265 109.8577 108.8162 108.8243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 4 13 13 13 12 12 1 3 6 1 3 5 4 4 4 4 4 4 11 11 11 13 13 13 10 10 13 13 10 10 11 11 7 7 7 9 9 9 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 4 4 4 10 10 10 12 12 12 13 13 5 5 5 6 6 6 14 14 14 15 15 15 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 3 5 6 9 16 17 11 18 19 8 9 14 14 14 15 15 15 20 21 22 23 24 25 1 16 17 1 16 17 7 12 7 12 2 8 2 8 2 18 19 2 18 19 -171.9675 59.9988 -44.0609 -179.9981 59.1987 -59.1369 -0.0179 -118.9259 118.8975 179.7011 -0.2075 69.5094 -62.1573 -179.9931 -69.6163 62.0234 -179.9989 -41.3142 -160.8819 80.3649 39.4058 -82.2339 159.0145 89.0431 -150.6832 -31.1224 -90.9546 29.319 148.8799 -0.5217 179.5709 179.4762 -0.4312 -179.5946 0.5031 0.4075 -179.4947 -179.6697 -60.3388 60.9794 0.2413 119.5722 -119.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 150 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 25 25 25 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= 8001 NPrTT= 38016 LenC2= 6788 LenP2D= 20428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.43D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00191 0.00360 0.00538 0.00625 0.01264 0.01561 0.01691 0.02100 0.02894 0.03462 0.04586 0.05712 0.06866 0.07573 0.07716 0.09955 0.10238 0.10501 0.10812 0.10919 0.11108 0.11236 0.11797 0.12335 0.12556 0.14523 0.15475 0.15826 0.15905 0.16184 0.16211 0.16323 0.17104 0.19024 0.19894 0.23223 0.23744 0.23895 0.24665 0.24968 0.25037 0.25169 0.25720 0.26464 0.27143 0.30193 0.32078 0.34317 0.34412 0.34424 0.34476 0.34505 0.34511 0.34535 0.34567 0.34780 0.34785 0.38232 0.39459 0.41706 0.42439 0.43764 0.44001 0.45244 0.47542 0.60369 0.92266 0.96227 RFO step: Lambda=-2.61914368D-08. 1 2 3 0.00107472 0.00000125 0.00000000 0.00000117 0.00000004 0.00000004 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 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 4.38503 3.62760 3.56290 3.50367 3.89103 3.27830 3.26392 2.79678 2.81085 2.36675 2.34716 2.76044 2.67706 2.68173 2.08101 2.07527 2.88328 2.08049 2.08046 2.08994 2.07797 2.08832 2.08038 2.08757 2.07890 1.71565 1.59013 1.98486 1.78645 1.83393 2.08197 2.09611 1.62474 2.04511 2.08040 2.10812 2.10717 2.06701 1.92402 1.86755 1.88610 1.92759 1.89002 1.96819 2.15818 2.16975 1.95523 1.89145 1.91594 1.91652 1.91394 1.91611 1.90981 2.17688 1.92089 2.18541 1.93417 1.82000 1.93393 1.92430 1.92385 1.92541 1.91221 1.93013 1.81419 1.94652 1.92877 1.92774 -2.81675 1.19683 -0.49040 2.38147 0.28475 -1.83927 -0.00519 -2.09513 2.08774 -3.13897 -0.00122 1.27923 -0.92897 3.13225 -1.73889 0.52350 2.73475 -1.10872 3.10421 1.03277 1.43923 -0.71330 -2.78232 1.64993 -2.57312 -0.41010 -1.44582 0.61431 2.77733 0.03894 -3.10950 3.13573 -0.01271 3.10518 -0.04027 0.00837 -3.13708 -3.13791 -1.04672 1.05209 0.01058 2.10178 -2.08260 -0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00005 0.00005 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00002 -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 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00008 -0.00001 -0.00001 -0.00006 -0.00005 -0.00009 0.00015 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00003 0.00006 0.00000 -0.00007 0.00004 0.00002 0.00000 -0.00027 -0.00004 0.00006 -0.00001 0.00008 -0.00003 -0.00008 0.00004 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00004 0.00005 0.00001 0.00004 0.00001 -0.00004 -0.00004 0.00000 0.00001 0.00002 0.00000 0.00000 0.00014 -0.00002 -0.00006 -0.00002 -0.00007 0.00003 0.00005 0.00011 0.00007 -0.00038 -0.00046 -0.00043 0.00027 0.00036 0.00035 -0.00014 -0.00008 -0.00075 -0.00071 -0.00074 0.00027 0.00026 0.00021 -0.00014 -0.00015 -0.00016 -0.00216 -0.00221 -0.00221 0.00030 0.00035 0.00038 0.00018 0.00023 0.00026 0.00010 0.00028 0.00022 0.00039 -0.00006 0.00000 -0.00017 -0.00011 -0.00024 -0.00033 -0.00031 -0.00041 -0.00050 -0.00049 -0.00008 0.00012 -0.00002 -0.00011 -0.00008 -0.00009 0.00013 -0.00002 0.00001 0.00000 0.00000 -0.00010 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00008 0.00002 0.00008 0.00008 -0.00011 -0.00003 -0.00003 -0.00001 0.00007 -0.00020 0.00005 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00005 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00001 -0.00003 0.00003 0.00002 0.00001 0.00007 -0.00005 0.00003 -0.00002 -0.00004 0.00002 0.00019 0.00011 0.00011 0.00062 0.00065 0.00066 0.00030 0.00036 0.00036 0.00000 -0.00016 0.00018 0.00002 0.00007 0.00028 0.00026 0.00021 -0.00077 -0.00080 -0.00080 -0.00065 -0.00063 -0.00065 -0.00008 -0.00013 -0.00009 -0.00034 -0.00039 -0.00035 -0.00001 0.00003 0.00025 0.00028 0.00022 0.00006 -0.00004 -0.00020 -0.00034 -0.00042 -0.00042 -0.00038 -0.00046 -0.00045 0.00000 0.00011 -0.00002 -0.00017 -0.00013 -0.00018 0.00027 0.00000 0.00002 0.00000 0.00000 -0.00011 0.00002 0.00006 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00004 0.00003 0.00005 0.00014 -0.00011 -0.00010 0.00001 0.00001 0.00007 -0.00046 0.00001 0.00003 -0.00003 0.00006 -0.00005 -0.00009 0.00005 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00010 0.00009 -0.00007 0.00007 0.00001 0.00005 0.00002 -0.00007 -0.00008 0.00002 -0.00002 0.00005 0.00002 0.00001 0.00020 -0.00007 -0.00003 -0.00005 -0.00011 0.00006 0.00023 0.00022 0.00019 0.00024 0.00019 0.00023 0.00057 0.00072 0.00071 -0.00014 -0.00024 -0.00058 -0.00069 -0.00067 0.00055 0.00052 0.00042 -0.00091 -0.00094 -0.00095 -0.00281 -0.00284 -0.00286 0.00022 0.00022 0.00029 -0.00016 -0.00016 -0.00009 0.00010 0.00031 0.00047 0.00068 0.00016 0.00006 -0.00021 -0.00031 -0.00058 -0.00075 -0.00073 -0.00079 -0.00096 -0.00094 4.38503 3.62771 3.56288 3.50350 3.89090 3.27812 3.26419 2.79678 2.81087 2.36675 2.34716 2.76032 2.67708 2.68179 2.08101 2.07527 2.88327 2.08051 2.08043 2.08993 2.07796 2.08832 2.08040 2.08755 2.07889 1.71561 1.59017 1.98491 1.78659 1.83382 2.08187 2.09613 1.62475 2.04518 2.07993 2.10813 2.10720 2.06698 1.92408 1.86750 1.88601 1.92764 1.89002 1.96822 2.15821 2.16974 1.95522 1.89144 1.91583 1.91661 1.91387 1.91619 1.90982 2.17693 1.92091 2.18535 1.93409 1.82001 1.93391 1.92435 1.92387 1.92542 1.91242 1.93006 1.81415 1.94648 1.92866 1.92780 -2.81652 1.19705 -0.49021 2.38171 0.28494 -1.83904 -0.00461 -2.09441 2.08845 -3.13911 -0.00146 1.27865 -0.92967 3.13158 -1.73833 0.52402 2.73517 -1.10963 3.10327 1.03182 1.43642 -0.71615 -2.78518 1.65015 -2.57291 -0.40982 -1.44598 0.61415 2.77724 0.03904 -3.10919 3.13620 -0.01204 3.10534 -0.04021 0.00816 -3.13739 -3.13849 -1.04747 1.05136 0.00979 2.10082 -2.08354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.006251 0.001075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.352273e-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 1 1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 11 12 12 14 14 14 15 15 15 4 10 12 13 4 5 6 14 15 11 13 10 11 13 16 17 12 18 19 20 21 22 23 24 25 2.3205 1.9196 1.8854 1.8541 2.059 1.7348 1.7272 1.48 1.4874 1.2524 1.2421 1.4608 1.4166 1.4191 1.1012 1.0982 1.5258 1.1009 1.1009 1.1059 1.0996 1.1051 1.1009 1.1047 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 12 1 1 1 3 3 5 4 4 10 10 11 1 1 1 9 9 16 7 7 9 2 2 2 11 11 18 2 2 8 5 5 5 20 20 21 6 6 6 23 23 24 1 2 4 4 4 4 4 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 13 3 5 6 5 6 6 14 15 11 13 13 9 16 17 16 17 17 9 12 12 11 18 19 18 19 19 8 9 9 20 21 22 21 22 22 23 24 25 24 25 25 98.2995 91.108 113.7243 102.3562 105.0765 119.288 120.0985 93.0907 117.1762 119.1981 120.7864 120.7319 118.4311 110.2384 107.003 108.0654 110.4429 108.29 112.7688 123.6549 124.3176 112.0262 108.372 109.775 109.8086 109.6605 109.7851 109.4239 124.7259 110.0586 125.2151 110.8195 104.2781 110.8058 110.2542 110.2287 110.318 109.5618 110.5885 103.9452 111.5277 110.5102 110.4514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 4 4 4 13 13 13 12 12 1 3 6 1 3 5 4 4 4 4 4 4 11 11 11 13 13 13 10 10 13 13 10 10 11 11 7 7 7 9 9 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 4 4 4 10 10 10 12 12 12 13 13 5 5 5 6 6 6 14 14 14 15 15 15 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 3 5 6 9 16 17 11 18 19 8 9 14 14 14 15 15 15 20 21 22 23 24 25 1 16 17 1 16 17 7 12 7 12 2 8 2 8 2 18 19 2 18 -161.3881 68.5735 -28.0979 136.4482 16.3149 -105.3824 -0.2973 -120.042 119.6187 -179.8498 -0.0697 73.2945 -53.2263 179.4648 -99.631 29.9942 156.6898 -63.5251 177.8584 59.1734 82.4619 -40.8693 -159.4154 94.5341 -147.429 -23.4972 -82.8394 35.1975 159.1293 2.2313 -178.1611 179.664 -0.7284 177.9137 -2.3075 0.4796 -179.7417 -179.7891 -59.9726 60.2803 0.6064 120.4229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.23726099999993 AuxInfo=1/0/N:14,15,12,10,11,13,9,7,8,5,6,4,3,2,1/E:(1,2)(10,11)/CRV:5.3,6.3,8.1,9.1,12.4,13.1/rA:25SSS1P4OOO1O1NCC3CC3CCHHHHHHHHHH/rB:;;s1s3;s4;s4;;;;s1s9;s7s9;s2s11;s2s8s9;s5;s6;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.901042 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4.354903 5.672475 6.473999 5.426958 4.088216 6.027818 7.480983 6.417373 1.105948 5.699370 4.321298 3.841480 7.781972 8.171478 0.000000 4.570870 9.081867 4.702084 3.643318 2.049943 4.539006 6.820843 7.275695 6.447949 5.000001 7.163354 8.650457 7.375165 1.099615 5.938933 4.894690 4.679944 9.111900 9.224314 1.809497 0.000000 4.215608 9.101027 3.281982 2.986036 2.138570 4.347703 7.295232 7.152676 6.641707 5.266560 7.473584 8.866743 7.385493 1.105089 5.520014 5.196966 5.259236 9.204862 9.612854 1.813703 1.809493 0.000000 3.919395 5.073102 4.034854 3.197113 4.525214 2.126261 6.427260 2.352752 4.154602 3.848902 5.551214 6.138026 3.493236 5.844814 1.100890 3.147744 4.865798 6.767006 6.889075 6.076448 6.573530 6.138828 0.000000 4.541814 6.837622 3.037445 2.893909 4.152985 2.142073 7.705013 4.134489 5.607013 4.930827 6.999867 7.766385 5.192310 5.387917 1.104694 4.190968 5.816743 8.335932 8.553126 5.877532 6.110890 5.399409 1.823414 0.000000 5.015636 6.427946 4.544373 3.627938 4.429379 2.052173 7.428964 3.702136 5.271250 4.683871 6.678092 7.401211 4.794152 5.872445 1.100109 3.695431 5.496466 8.166489 8.000680 6.385980 6.372777 6.166378 1.808555 1.811039 0.000000 0.7001586 0.2097588 0.1819291 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= 192 192 193 193 193 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 8001 NPrTT= 38016 LenC2= 6773 LenP2D= 20307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.83D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2124.19296423524 -2123.69213477994 0.500829455294 -2124.52559019872 -0.833455418777 -2124.58358015828 -0.057989959560 -2124.64146918822 -0.057889029945 -2124.65108095811 -0.009611769882 -2124.65207520553 -0.000994247422 -2124.65218439673 -0.000109191205 -2124.65219860058 -0.000014203850 -2124.65220129307 -0.000002692483 -2124.65226855654 -0.000067263475 -2124.65226897410 -0.000000417559 -2124.65226888891 0.000000085193 -2124.65226965465 -0.000000765746 -2124.65226969301 -0.000000038357 -2124.65226969674 -0.000000003729 -2124.65226969713 -0.000000000394 -2124.65226969719 -0.000000000055 -2124.65226969720 -0.000000000015 -2124.65226969713 0.000000000071 -2124.65226970 20 2.119584819895e+03 -8.174670004726e+03 2.357559460999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45096886e+00 6.18394567e-01 5.53000320e-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 16 16 16 15 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.016965624 0.002335791 -0.058686370 0.049020546 -0.024042139 -0.012559596 -0.026847261 -0.003741046 -0.042100728 -0.021806988 -0.001661953 -0.016458026 0.006841128 0.007746128 0.050018292 0.008347694 -0.000265404 0.050709121 -0.021520446 0.030470758 0.007313455 -0.022766308 -0.032626711 0.004697871 -0.008299718 0.011295825 0.003184379 -0.000230691 -0.002402370 0.038444042 0.010065907 -0.002546593 -0.003697067 0.002436831 0.010577394 0.000121859 0.001425201 -0.001500203 -0.001611483 -0.004059402 0.023784832 -0.007335123 -0.001479262 -0.025502060 -0.004032445 0.001979861 -0.004372646 0.002634043 0.002287336 0.004353464 0.003359786 0.001535594 0.004895407 -0.002878823 0.002752438 0.004595834 0.002163081 0.006577069 0.003862807 -0.007602617 0.001360184 0.000246474 0.005837051 -0.006462321 0.002410817 -0.005167190 0.006581364 -0.004480368 -0.007635432 -0.005983278 -0.003864852 -0.004542674 0.001278894 0.000430815 0.005824594 0.058686370 0.017228737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2124.70326926362 -2124.70328185630 -0.000012592678 -2124.70328121961 0.000000636688 -2124.70328198815 -0.000000768538 -2124.70328198765 0.000000000495 -2124.70328199819 -0.000000010533 -2124.70328199848 -0.000000000296 -2124.70328199843 0.000000000049 -2124.70328199846 -0.000000000026 -2124.70328200 9 2.117831816243e+03 -8.105820022811e+03 2.324810618140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 939524096 MDV= 729183905 LenX= 729183905 LenY= 729142660 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.136351 -88.111560 -88.076894 -76.504350 -18.813423 -18.809541 -18.799729 -18.794451 -14.101204 -10.066601 -10.059828 -9.991732 -9.977143 -9.959571 -9.952547 -7.737500 -7.711607 -7.677390 -6.474954 -5.760237 -5.756074 -5.746917 -5.734874 -5.730834 -5.720666 -5.703822 -5.690326 -5.689540 -4.691772 -4.690924 -4.690249 -1.021531 -1.002935 -0.975496 -0.942690 -0.918147 -0.790340 -0.728278 -0.699581 -0.681283 -0.652955 -0.631858 -0.629295 -0.613017 -0.531528 -0.519384 -0.477941 -0.465297 -0.460739 -0.455092 -0.442557 -0.423715 -0.418661 -0.412652 -0.411629 -0.404422 -0.399067 -0.395138 -0.389936 -0.377216 -0.360670 -0.353460 -0.336494 -0.317176 -0.301616 -0.280752 -0.274715 -0.263024 -0.258621 -0.251795 -0.250101 -0.237686 -0.228113 -0.219839 -0.117461 -0.100776 -0.067485 -0.051403 -0.043660 -0.037317 -0.015276 -0.009718 0.013861 0.067151 0.067972 0.079409 0.091793 0.107280 0.110030 0.117188 0.127203 0.147390 0.153926 0.156176 0.165479 0.167363 0.171937 0.175808 0.196111 0.198429 0.212713 0.227288 0.236799 0.239378 0.245229 0.246662 0.275566 0.281294 0.289412 0.295722 0.306939 0.309072 0.328692 0.336010 0.360765 0.373268 0.392759 0.412582 0.428404 0.435971 0.452823 0.475268 0.486641 0.491657 0.530435 0.536024 0.542937 0.547640 0.566753 0.571599 0.572852 0.594485 0.603988 0.627603 0.632959 0.665420 0.668298 0.692477 0.712683 0.725300 0.739515 0.744298 0.752526 0.760777 0.778887 0.821991 0.827819 0.850904 0.857965 0.876445 0.882917 0.902503 0.943549 0.955465 0.972378 0.999481 1.036196 1.041025 1.050551 1.063277 1.073949 1.119434 1.138342 1.192306 1.214897 1.235241 1.356326 1.511553 1.582572 1.613614 1.634770 4.591289 4.618920 4.708865 5.073740 5.086823 5.099563 5.121316 5.126244 5.129351 5.166000 5.180765 5.219572 6.207819 7.266144 7.297927 7.381034 22.302321 22.381884 22.476045 22.492761 22.503662 22.553968 31.419202 41.406521 41.465040 41.489165 41.497373 166.565850 191.451025 191.526403 191.623501 121.095995 121.096196 121.096310 106.132653 29.118385 29.118142 29.116513 29.117096 22.044666 15.957582 15.957788 15.957815 15.954622 15.959285 15.958984 18.392413 18.393867 18.393005 15.607556 17.453860 17.459355 17.472839 17.454272 17.460776 17.474571 17.448403 17.469384 17.470523 14.671172 14.674284 14.676995 2.418354 2.645807 2.547111 2.676922 2.264776 1.739027 2.050731 2.040181 2.106897 1.906566 1.964943 1.888733 1.776321 2.171252 1.654198 1.293212 1.742090 1.685250 1.659698 1.582332 1.698528 1.506373 1.230474 1.915007 1.709099 1.680511 1.692226 1.674386 1.747041 1.724928 2.039204 1.852869 1.953233 2.134723 2.260289 2.228572 2.183353 2.178690 2.426293 1.987402 1.914133 1.830613 1.878259 2.951518 2.215025 2.225534 2.184293 2.394915 2.640057 2.314580 2.517534 2.345683 1.957479 1.621201 1.917741 1.778753 1.661633 1.516620 1.520404 1.434683 1.335220 1.798337 1.835057 1.226928 1.243582 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2.117831816243D+03 PT5146.700S 2017-06-16T14:24:58.000+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 S S S P O O O O N C C C C C C H H H H H H H H H H 0.109541 0.341445 -0.172355 0.531901 -0.438274 -0.445035 -0.173715 -0.136850 -0.122246 -0.669531 0.311734 -0.822778 -0.115438 -0.486554 -0.492555 0.333864 0.337283 0.321426 0.319400 0.230349 0.249071 0.252089 0.232605 0.255832 0.248790 0.00000 -18.80954 -18.79973 -18.79445 -14.10120 -10.06660 -10.05983 -9.99173 -9.97714 -9.95957 -9.95255 -7.73750 -7.71161 -7.67739 -6.47495 -5.76024 -5.75607 -5.74692 -5.73487 -5.73083 -5.72067 -5.70382 -5.69033 -5.68954 -4.69177 -4.69092 -4.69025 -1.02153 -1.00293 -0.97550 -0.94269 -0.91815 -0.79034 -0.72828 -0.69958 -0.68128 -0.65295 -0.63186 -0.62929 -0.61302 -0.53153 -0.51938 -0.47794 -0.46530 -0.46074 -0.45509 -0.44256 -0.42371 -0.41866 -0.41265 -0.41163 -0.40442 -0.39907 -0.39514 -0.38994 -0.37722 -0.36067 -0.35346 -0.33649 -0.31718 -0.30162 -0.28075 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-0.03360 -0.08411 -0.05004 -0.00066 -0.01785 -0.00718 -0.00256 -0.07784 -0.13177 -0.04423 -0.00005 0.00142 0.03956 0.01942 0.00031 0.00308 -0.01695 -0.01138 -0.00034 -0.00314 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74115 1.22719 0.97960 1.00740 1.08653 0.89597 1.79030 1.80735 1.79472 0.21297 0.21017 0.21204 0.57990 0.80360 0.64328 0.50005 0.89949 0.56570 0.74111 1.22724 0.97888 1.00709 1.09848 0.84449 1.79174 1.79299 1.80922 0.21157 0.21151 0.20908 0.61608 0.63344 0.83830 0.40756 0.44619 0.87383 0.74115 1.22720 0.97908 1.00893 1.08633 0.92740 1.79611 1.80248 1.79410 0.21231 0.21135 0.21225 0.65543 0.73468 0.63430 0.67955 0.86366 0.65194 0.74239 1.22709 0.95664 1.02493 1.01848 0.60065 1.82977 1.82817 1.82825 0.16481 0.16642 0.16477 0.55839 0.52375 0.55242 0.49452 0.40741 0.28375 1.13251 0.85930 0.94776 0.95055 1.26493 1.01371 1.09706 0.46464 0.28502 0.43192 1.13248 0.85935 0.94420 0.95204 1.29281 0.97929 1.10977 0.51624 0.25144 0.43844 1.13256 0.85912 0.98071 0.85818 1.29891 1.04420 1.02308 0.43154 0.21011 0.35945 1.13253 0.85913 0.97951 0.85272 1.15163 1.17213 1.05163 0.28594 0.30317 0.36928 1.15926 0.83099 0.83272 0.66358 0.97720 0.97023 1.12889 0.10093 0.03212 0.42121 1.17434 0.81424 0.72239 0.83651 0.76942 0.99329 0.85632 0.03869 0.27952 0.14775 1.17457 0.81419 0.79848 0.19318 0.86908 0.86389 0.74086 0.06581 0.01199 0.14275 1.17427 0.81416 0.71826 0.83538 0.92044 0.78734 0.97165 0.16574 0.08495 0.30012 1.17456 0.81424 0.79058 0.40143 0.88049 0.84237 0.76121 0.09426 0.10095 0.18992 1.17438 0.81441 0.75005 0.67082 0.93759 0.72848 0.95870 0.17374 0.07380 0.19810 1.17439 0.81438 0.75097 0.68786 0.99708 0.65040 0.97516 0.19146 0.04473 0.20369 0.49744 0.15496 0.50360 0.18057 0.50095 0.18751 0.50131 0.18889 0.50926 0.25301 0.51095 0.23826 0.50918 0.24704 0.50830 0.21043 0.50825 0.25319 0.51106 0.24281 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 S S S P O O O O N C C C C C C H H H H H H H H H H 0.042586 0.261166 -0.218247 0.627403 -0.447391 -0.476050 -0.197868 -0.157691 -0.117120 -0.632497 0.325207 -0.772318 -0.050007 -0.480078 -0.490124 0.347609 0.315830 0.311544 0.309800 0.237732 0.250783 0.243780 0.281268 0.238559 0.246127 0.00000 9.88541553e-01 2.94597283e-01 5.35145578e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5126 0.7488 1.3602 2.9537 -109.0425 -118.6218 -123.6906 -5.4262 -4.7435 -1.5082 8.0758 -1.5035 -6.5723 -5.4262 -4.7435 -1.5082 186.6025 3.4830 93.5241 -40.4116 37.3983 33.7732 55.6594 8.3563 37.2315 -1.2357 -5446.7778 -1471.4432 -634.3443 43.6305 -239.7326 63.0893 -32.0783 -166.3806 -33.3848 -1161.5859 -1096.3270 -342.7853 -27.9349 -83.8037 54.9919 0 -2124.703282 4.369E-9 1.813E-5 6.0041697,-1.1178182,-4.8863515,-4.0342357,-3.5266617,-1.1213328 C01 [X(C6H10N1O4P1S3)] 0.9885416 0.2945973 0.5351456 @ -0.000030001 0.000006741 -0.000016316 -0.000030767 0.000013730 0.000005180 0.000014415 0.000008438 0.000009434 -0.000027515 0.000050151 -0.000017818 0.000006075 -0.000026065 -0.000047190 0.000015296 -0.000021504 0.000060124 -0.000000225 0.000001017 0.000002437 -0.000006660 0.000000551 -0.000002601 -0.000048838 0.000013174 -0.000004494 0.000041360 -0.000013038 0.000014636 0.000011470 0.000001765 0.000023965 0.000001803 0.000008894 0.000012892 0.000051755 -0.000013351 -0.000014947 0.000010420 -0.000010950 0.000023031 -0.000004098 -0.000003187 -0.000029455 -0.000003220 -0.000004670 -0.000006442 -0.000002657 0.000000545 -0.000002260 -0.000003019 0.000002721 -0.000006076 -0.000002625 0.000006416 -0.000006598 -0.000001371 -0.000002373 0.000008393 -0.000006589 -0.000006787 0.000004923 0.000000161 -0.000003052 0.000001440 0.000005065 -0.000002090 -0.000003052 0.000002980 0.000000409 -0.000002827 0.000006782 -0.000007484 -0.000006379 277.23726099999993 AuxInfo=1/0/N:12,10,11,13,9,7,8,1,2;14,15,5,6,4,3/E:;(1,2)(3,4)/CRV:3.3,4.3,6.1,7.1,8.1;6.1/rA:25S1SS1POOO1O1NCC3CC3CCHHHHHHHHHH/rB:;;s3;s4;s4;;;;s1s9;s7s9;s2s11;s2s8s9;s5;s6;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000087258 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H10NO4PS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.23726099999993 0 1 AuxInfo=1/0/N:12,10,11,13,9,7,8,1,2;14,15,5,6,4,3/E:;(1,2)(3,4)/CRV:3.3,4.3,6.1,7.1,8.1;6.1/rA:25S1SS1POOO1O1NCC3CC3CCHHHHHHHHHH/rB:;;s3;s4;s4;;;;s1s9;s7s9;s2s11;s2s8s9;s5;s6;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32080.inp" -scrdir="/scratch/" chk=000087258-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 000087258 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 32 32 32 31 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 1 0 0 0 0 2 0 0 0 0 0 0 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 (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| 0.000269 0.000071 0.126076 0.033964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.524307e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1538.4743208654 202 448 202 74 74 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 25 25 25 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 0 277.23726099999993 AuxInfo=1/0/N:12,10,11,13,9,7,8,1,2;14,15,5,6,4,3/E:;(1,2)(3,4)/CRV:3.3,4.3,6.1,7.1,8.1;6.1/rA:25S1SS1POOO1O1NCC3CC3CCHHHHHHHHHH/rB:;;s3;s4;s4;;;;s1s9;s7s9;s2s11;s2s8s9;s5;s6;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.021470 0.000000 3.669993 7.820861 0.000000 2.320457 6.533665 2.059043 0.000000 3.180709 7.494363 3.277815 1.734803 0.000000 3.233060 6.062240 3.284783 1.727191 2.513133 0.000000 3.860418 3.995033 7.514852 5.862474 6.030624 6.042007 0.000000 3.656640 2.757526 5.581867 4.290162 5.404150 3.489480 4.700852 0.000000 2.785479 2.693751 6.045432 4.396539 5.023703 4.180116 2.354142 2.364199 0.000000 1.919641 4.102300 5.068117 3.217998 3.597470 3.175451 2.866624 2.892231 1.460759 0.000000 3.632313 2.774182 7.174835 5.566431 6.027950 5.529499 1.252432 3.606250 1.416639 2.501810 0.000000 4.829024 1.885405 8.204907 6.743899 7.400357 6.567606 2.459922 3.897964 2.440503 3.822560 1.525765 0.000000 3.508115 1.854065 6.179237 4.749750 5.694883 4.223019 3.606941 1.242065 1.419113 2.503273 2.436191 2.669737 0.000000 3.688921 8.428007 3.716255 2.746856 1.479993 3.939375 6.407333 6.589715 5.863214 4.442884 6.644127 8.087144 6.719566 0.000000 4.125663 6.021540 3.605661 2.775288 3.911771 1.487438 6.899786 3.270916 4.749201 4.123660 6.162589 6.928236 4.328874 5.283808 0.000000 2.476702 4.440758 4.840763 2.894631 3.258118 2.327757 3.838280 2.617742 2.114289 1.101225 3.357055 4.519867 2.665239 4.400211 3.280870 0.000000 2.489679 4.748984 5.701505 3.790639 3.694791 3.885203 2.457005 3.909624 2.084875 1.098186 2.577638 4.064178 3.369874 4.303853 5.017810 1.831605 0.000000 5.112254 2.484229 8.492949 7.203295 7.935100 7.238872 2.800602 4.609673 3.173473 4.467413 2.161101 1.100947 3.419617 8.487212 7.589471 5.284599 4.689141 0.000000 5.722108 2.484677 9.135556 7.558240 8.062480 7.253837 2.804320 4.605284 3.167618 4.479289 2.162679 1.100930 3.416284 8.762425 7.644626 5.098369 4.552500 1.797299 0.000000 3.196650 8.006480 4.048590 3.021973 2.139396 4.354903 5.672475 6.473999 5.426958 4.088216 6.027818 7.480983 6.417373 1.105948 5.699369 4.321297 3.841480 7.781973 8.171479 0.000000 4.570870 9.081867 4.702084 3.643319 2.049943 4.539006 6.820843 7.275696 6.447950 5.000001 7.163354 8.650457 7.375166 1.099615 5.938933 4.894690 4.679944 9.111901 9.224315 1.809497 0.000000 4.215608 9.101027 3.281982 2.986036 2.138569 4.347703 7.295232 7.152676 6.641707 5.266560 7.473583 8.866743 7.385493 1.105088 5.520014 5.196966 5.259235 9.204862 9.612854 1.813703 1.809492 0.000000 3.919395 5.073102 4.034854 3.197112 4.525214 2.126261 6.427259 2.352751 4.154601 3.848902 5.551214 6.138026 3.493236 5.844814 1.100891 3.147745 4.865797 6.767007 6.889075 6.076447 6.573530 6.138828 0.000000 4.541814 6.837622 3.037445 2.893909 4.152986 2.142073 7.705012 4.134488 5.607013 4.930826 6.999867 7.766385 5.192310 5.387918 1.104694 4.190968 5.816743 8.335932 8.553126 5.877532 6.110891 5.399410 1.823414 0.000000 5.015636 6.427946 4.544374 3.627939 4.429379 2.052173 7.428963 3.702135 5.271250 4.683870 6.678091 7.401210 4.794151 5.872445 1.100109 3.695431 5.496466 8.166489 8.000679 6.385979 6.372778 6.166379 1.808555 1.811038 0.000000 C6H10NO4PS3 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 0 277.23726099999993 AuxInfo=1/0/N:12,10,11,13,9,7,8,1,2;14,15,5,6,4,3/E:;(1,2)(3,4)/CRV:3.3,4.3,6.1,7.1,8.1;6.1/rA:25S1SS1POOO1O1NCC3CC3CCHHHHHHHHHH/rB:;;s3;s4;s4;;;;s1s9;s7s9;s2s11;s2s8s9;s5;s6;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7001587 0.2097588 0.1819291 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= 8001 NPrTT= 38016 LenC2= 6773 LenP2D= 20307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.83D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2124.24620466673 -2123.20307793789 1.043126728838 -2123.93405692654 -0.730978988642 -2124.60665051233 -0.672593585797 -2124.61522472112 -0.008574208791 -2124.69606170105 -0.080836979930 -2124.69983357313 -0.003771872081 -2124.70304248301 -0.003208909879 -2124.70323518896 -0.000192705947 -2124.70324536941 -0.000010180446 -2124.70324901427 -0.000003644858 -2124.70325422690 -0.000005212632 -2124.70325449142 -0.000000264525 -2124.70325437062 0.000000120797 -2124.70325486370 -0.000000493081 -2124.70325490394 -0.000000040231 -2124.70325490475 -0.000000000811 -2124.70325490491 -0.000000000164 -2124.70325490498 -0.000000000067 -2124.70325490496 0.000000000018 -2124.70325490 20 2.117831993359e+03 -8.105820498437e+03 2.324810929308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523132. IVT= 143764 IEndB= 143764 NGot= 939524096 MDV= 729183577 LenX= 729183577 LenY= 729142332 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= 20503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387077. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.21D-14 1.28D-09 XBig12= 4.89D+02 7.94D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.21D-14 1.28D-09 XBig12= 2.62D+02 4.12D+00. 75 vectors produced by pass 2 Test12= 1.21D-14 1.28D-09 XBig12= 1.52D+00 1.73D-01. 75 vectors produced by pass 3 Test12= 1.21D-14 1.28D-09 XBig12= 1.65D-03 5.87D-03. 65 vectors produced by pass 4 Test12= 1.21D-14 1.28D-09 XBig12= 6.60D-07 1.37D-04. 15 vectors produced by pass 5 Test12= 1.21D-14 1.28D-09 XBig12= 7.28D-11 9.26D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.28D-09 XBig12= 1.07D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.336 -16.534 162.905 7.569 -3.953 117.066 419.937 -81.382 345.400 28.240 -13.542 268.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1261.200S 2017-06-16T14:30:20.000+02:00 -88.13635 -88.11156 -88.07688 -76.50434 -18.81342 -18.80953 -18.79974 -18.79446 -14.10121 -10.06660 -10.05983 -9.99173 -9.97714 -9.95957 -9.95254 -7.73750 -7.71160 -7.67738 -6.47495 -5.76023 -5.75607 -5.74691 -5.73487 -5.73083 -5.72066 -5.70381 -5.69031 -5.68953 -4.69177 -4.69092 -4.69024 -1.02154 -1.00294 -0.97549 -0.94268 -0.91815 -0.79034 -0.72827 -0.69958 -0.68129 -0.65295 -0.63186 -0.62929 -0.61302 -0.53152 -0.51939 -0.47794 -0.46530 -0.46073 -0.45509 -0.44255 -0.42371 -0.41866 -0.41265 -0.41163 -0.40442 -0.39907 -0.39514 -0.38993 -0.37722 -0.36067 -0.35346 -0.33649 -0.31717 -0.30161 -0.28076 -0.27472 -0.26302 -0.25861 -0.25180 -0.25010 -0.23768 -0.22811 -0.21983 -0.11745 -0.10078 -0.06748 -0.05141 -0.04364 -0.03731 -0.01527 -0.00972 0.01386 0.06715 0.06798 0.07942 0.09179 0.10727 0.11004 0.11719 0.12720 0.14740 0.15393 0.15617 0.16549 0.16737 0.17194 0.17584 0.19606 0.19846 0.21273 0.22732 0.23681 0.23939 0.24526 0.24669 0.27558 0.28129 0.28934 0.29574 0.30693 0.30906 0.32871 0.33603 0.36078 0.37325 0.39276 0.41254 0.42839 0.43595 0.45283 0.47527 0.48668 0.49168 0.53043 0.53606 0.54294 0.54765 0.56676 0.57161 0.57286 0.59449 0.60400 0.62762 0.63294 0.66542 0.66831 0.69249 0.71270 0.72531 0.73951 0.74430 0.75253 0.76079 0.77889 0.82197 0.82782 0.85091 0.85794 0.87643 0.88289 0.90252 0.94355 0.95546 0.97237 0.99947 1.03619 1.04103 1.05054 1.06328 1.07395 1.11945 1.13833 1.19228 1.21490 1.23524 1.35633 1.51156 1.58258 1.61359 1.63476 4.59130 4.61892 4.70887 5.07374 5.08683 5.09957 5.12132 5.12622 5.12933 5.16602 5.18077 5.21956 6.20782 7.26616 7.29793 7.38104 22.30232 22.38188 22.47604 22.49277 22.50366 22.55398 31.41920 41.40653 41.46505 41.48916 41.49736 166.56586 191.45104 191.52641 191.62351 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 S S S P O O O O N C C C C C C H H H H H H H H H H 0.042667 0.261096 -0.218270 0.627253 -0.447381 -0.476035 -0.197797 -0.157685 -0.117003 -0.632690 0.325067 -0.772260 -0.049962 -0.480051 -0.489952 0.347642 0.315874 0.311530 0.309791 0.237748 0.250785 0.243770 0.281226 0.238535 0.246100 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S S P O O O O N C C C C C C 0.042667 0.261096 -0.218270 0.627253 -0.447381 -0.476035 -0.197797 -0.157685 -0.117003 0.030827 0.325067 -0.150939 -0.049962 0.252252 0.275909 0.00000 -9.88021769e-01 3.88410897e-01 -4.73748408e-01 2.27335611e+02 -1.65342217e+01 1.62904648e+02 7.56888270e+00 -3.95255946e+00 1.17065681e+02 -13.1174 -7.6914 -0.0020 -0.0006 0.0020 3.3337 7.2501 31.5024 51.4509 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.1756 31.4208 51.4371 59.9774 73.9376 86.9173 98.1238 106.7890 118.2373 129.0279 131.6405 133.9437 154.8747 174.5844 210.5323 266.3981 296.6758 320.4913 345.6050 355.9144 368.4427 385.9139 440.5650 471.1165 523.9522 554.7529 569.2571 600.9523 627.4180 658.7359 676.8833 690.8017 732.3726 833.5326 896.8151 914.7415 946.1597 980.7576 1047.2150 1112.9221 1121.1396 1122.9434 1127.0809 1128.4664 1135.9316 1233.8554 1271.1266 1308.4077 1332.1293 1421.7278 1422.0603 1423.6213 1426.7476 1454.3126 1458.1442 1469.2141 1474.2880 1628.6883 1688.4178 2978.7634 2996.4973 3049.7709 3053.1091 3079.0920 3112.8798 3125.2706 3132.7844 3139.4526 3147.8694 8.2048 8.9682 6.6627 3.5903 7.6816 1.1503 7.5860 4.0392 3.1176 3.0124 4.3003 1.4789 4.6214 6.8199 6.4523 10.5751 3.2585 5.1168 5.6432 7.2830 10.3035 9.5270 12.9145 10.3312 16.4175 3.6014 9.8329 9.6865 5.8533 10.7890 6.9614 11.9027 5.6990 2.5060 1.6786 2.9755 10.9965 11.5871 4.2871 1.2508 2.6781 1.2707 1.2777 1.1894 1.2921 1.3958 1.9837 1.5036 1.8435 1.1130 1.0851 1.1029 1.1140 1.0488 1.0501 1.0518 1.0514 12.5225 11.5536 1.0307 1.0301 1.0580 1.0572 1.1050 1.1025 1.1066 1.1019 1.1060 1.1098 0.0000 0.0052 0.0104 0.0076 0.0247 0.0051 0.0430 0.0271 0.0257 0.0295 0.0439 0.0156 0.0653 0.1225 0.1685 0.4422 0.1690 0.3097 0.3971 0.5436 0.8241 0.8360 1.4769 1.3510 2.6555 0.6530 1.8774 2.0611 1.3576 2.7584 1.8792 3.3466 1.8010 1.0258 0.7954 1.4669 5.8001 6.5667 2.7700 0.9128 1.9834 0.9441 0.9563 0.8924 0.9823 1.2520 1.8884 1.5166 1.9275 1.3255 1.2928 1.3170 1.3361 1.3069 1.3155 1.3376 1.3465 19.5712 19.4055 5.3881 5.4497 5.7981 5.8064 6.1722 6.2946 6.3680 6.3718 6.4229 6.4796 0.3316 0.1067 0.7314 1.0499 1.9042 0.2647 5.8485 7.1407 2.8259 8.7599 2.5632 0.9544 7.4465 2.6592 0.6357 9.8866 15.6987 16.2694 15.6398 7.7483 1.6726 36.5111 30.1954 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