Gaussian 09 GINC-KIMIK2035 CBGUSER 000267562 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 237.10440319999987 0 1 AuxInfo=1/0/N:16,12,15,11,14,17,13,1,9,7,8,10,6,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,12.2,14.1,15.1,16.1,17.1/rA:25FO1O1O1O1NNNNN2C3CC3C3C3CC3HHHHHHHH/rB:;;;;;;;;s5s6;s7;s6;s2s6s7;s3s8s11;s9s11;s1s12;s4s8s9;s12;s12;s7;s15;s16;s16;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22295.inp" -scrdir="/scratch/" chk=000267562.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267562 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 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 15 16 16 16 13 14 17 10 10 12 13 11 13 20 14 17 24 15 17 25 14 15 16 18 19 21 22 23 1.3715 1.2196 1.2125 1.212 1.19 1.3552 1.4982 1.463 1.4269 1.393 1.033 1.4264 1.4186 1.0325 1.3985 1.4245 1.0247 1.4837 1.366 1.5315 1.1197 1.1155 1.1081 1.1081 1.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 11 11 13 14 14 17 15 15 17 5 7 7 14 6 6 6 16 16 18 2 2 6 3 3 8 9 9 11 1 1 1 12 12 22 4 4 8 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 12 13 13 13 20 20 17 24 24 17 25 25 6 14 15 15 16 18 19 18 19 19 6 7 7 8 11 11 11 21 21 12 22 23 22 23 23 8 9 9 123.5217 120.4041 116.0742 122.1711 115.5443 122.0185 125.0519 117.977 116.971 122.8961 119.745 117.3588 118.3898 113.6638 124.7767 121.5525 111.4239 109.0441 108.4929 111.2088 109.7311 106.7945 119.3062 124.3645 116.3216 119.2038 126.2006 114.5956 120.465 116.82 122.7143 109.6767 106.9074 106.8778 112.668 111.0129 109.4537 123.0926 121.4698 115.4376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 10 10 10 13 13 13 10 10 12 12 13 13 20 20 11 11 20 20 17 17 24 24 14 14 24 24 17 17 25 25 15 15 25 25 7 7 15 15 7 7 14 14 6 6 6 18 18 18 19 19 19 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 12 12 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 5 5 16 18 19 16 18 19 2 7 2 7 14 15 14 15 2 6 2 6 3 11 3 11 4 9 4 9 11 21 11 21 4 8 4 8 3 8 3 8 9 21 9 21 1 22 23 1 22 23 1 22 23 0.4233 -179.5229 77.1056 -159.7627 -43.8014 -102.9461 20.1856 136.1469 162.5557 -18.4097 -17.3943 161.6402 -172.3742 8.5788 1.8099 -177.2371 -3.8377 177.1823 -177.6473 3.3726 -179.8679 0.0443 0.1295 -179.9582 -179.8665 0.0852 0.136 -179.9123 -0.3018 179.9883 179.7671 0.0571 179.9889 0.0363 -0.0785 179.969 0.5112 -179.3939 179.5927 -0.3125 179.4184 -0.8893 0.4427 -179.865 71.3887 -47.5627 -170.7287 -50.4981 -169.4495 67.3845 -168.4315 72.6171 -50.5489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 150 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= 7021 NPrTT= 36966 LenC2= 6062 LenP2D= 20272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.92D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00486 0.00774 0.00856 0.01101 0.01232 0.01325 0.01384 0.01412 0.01452 0.01518 0.01557 0.01681 0.01784 0.01934 0.02164 0.03603 0.04503 0.04705 0.05424 0.05628 0.05854 0.09372 0.12803 0.15643 0.15861 0.16000 0.16001 0.16019 0.16264 0.21507 0.22270 0.22280 0.22697 0.23248 0.24135 0.24444 0.24689 0.24978 0.25000 0.25151 0.25980 0.26593 0.29444 0.31609 0.31820 0.32074 0.32536 0.32794 0.32914 0.33205 0.34119 0.37122 0.38754 0.40158 0.41443 0.42292 0.42568 0.43662 0.44719 0.45148 0.47019 0.48556 0.50472 0.55257 0.80308 0.95738 0.98583 1.01872 RFO step: Lambda=-2.80816289D-07. 1 2 3 0.00179912 0.00000191 0.00000000 0.00000144 0.00000067 0.00000067 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 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 2.76015 2.38595 2.39514 2.37660 2.41314 2.65017 2.79017 2.74092 2.65916 2.59646 1.95158 2.66705 2.66505 1.93709 2.63423 2.65756 1.93038 2.78844 2.60774 2.89651 2.08098 2.09002 2.06071 2.08284 2.08779 2.13791 2.04230 2.10280 2.18789 2.01307 2.08196 2.22651 2.03749 2.01919 2.17884 2.09605 2.00829 1.99120 1.97511 2.21064 2.09741 1.96772 1.86149 1.88721 1.92681 1.89749 1.92260 2.10047 2.19707 1.98560 2.13146 2.15443 1.99730 2.09680 2.05958 2.12680 1.90436 1.87417 1.87420 1.96242 1.91454 1.93147 2.15843 2.15525 1.96950 -0.00386 -3.12498 1.32200 -2.84368 -0.77630 -1.84076 0.27674 2.34412 3.01848 -0.11365 -0.10307 3.04798 -3.12274 0.02568 -0.00631 -3.14107 0.00171 3.13322 -3.11381 0.01770 -3.14113 0.00023 -0.00007 3.14128 -3.14061 0.00048 0.00151 -3.14058 -0.00170 3.13927 -3.14073 0.00023 3.14132 0.00023 -0.00271 3.13939 0.00441 -3.13694 3.13966 -0.00169 3.13674 -0.00421 0.00241 -3.13853 1.14250 -0.93484 -3.09203 -0.93745 -3.01479 1.11121 -3.04829 1.15755 -0.99963 0.00007 0.00010 0.00010 0.00012 0.00009 0.00005 0.00005 0.00000 -0.00004 -0.00008 0.00002 -0.00008 0.00003 0.00004 -0.00004 -0.00003 0.00003 0.00002 0.00004 -0.00006 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00009 0.00006 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00011 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00006 0.00004 -0.00010 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00002 -0.00003 0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00007 0.00011 0.00012 0.00031 0.00026 -0.00006 -0.00003 -0.00004 -0.00004 0.00004 -0.00010 -0.00008 0.00003 -0.00005 -0.00003 0.00002 -0.00012 0.00010 -0.00006 0.00006 0.00005 0.00007 0.00002 -0.00001 -0.00005 -0.00014 0.00018 0.00007 0.00010 -0.00019 -0.00010 -0.00004 0.00014 -0.00010 0.00003 0.00007 -0.00004 0.00012 -0.00007 -0.00005 -0.00001 0.00017 -0.00009 -0.00016 -0.00012 0.00022 -0.00008 0.00008 -0.00001 -0.00007 -0.00003 0.00010 0.00002 0.00004 -0.00006 0.00000 -0.00008 -0.00011 0.00003 0.00013 0.00001 -0.00005 -0.00009 0.00013 -0.00026 -0.00014 -0.00075 -0.00083 -0.00053 -0.00087 -0.00095 -0.00065 -0.00013 0.00018 -0.00002 0.00029 0.00073 0.00085 0.00038 0.00050 -0.00014 -0.00047 0.00022 -0.00012 0.00005 -0.00024 0.00014 -0.00015 0.00004 0.00016 -0.00005 0.00007 -0.00015 0.00005 -0.00013 0.00007 0.00017 0.00005 0.00015 0.00003 -0.00006 0.00023 -0.00017 0.00012 -0.00007 -0.00028 0.00006 -0.00015 -0.00013 -0.00005 -0.00019 -0.00024 -0.00016 -0.00030 -0.00033 -0.00025 -0.00039 0.00018 0.00006 0.00002 0.00003 -0.00021 -0.00015 0.00018 0.00007 -0.00008 -0.00011 0.00001 -0.00005 0.00012 0.00004 -0.00004 -0.00006 0.00004 0.00019 -0.00004 -0.00010 0.00001 -0.00012 -0.00006 0.00000 0.00002 0.00014 -0.00015 0.00001 -0.00010 0.00003 0.00007 0.00024 -0.00010 -0.00015 0.00009 -0.00009 0.00000 0.00041 -0.00008 0.00006 0.00003 0.00009 0.00006 -0.00014 0.00010 -0.00017 0.00005 0.00026 0.00006 -0.00034 0.00017 0.00004 -0.00020 0.00002 -0.00016 0.00013 0.00010 -0.00006 0.00010 -0.00021 0.00014 -0.00005 -0.00001 0.00020 -0.00019 0.00105 0.00110 -0.00141 -0.00118 -0.00116 -0.00146 -0.00124 -0.00122 -0.00215 -0.00050 -0.00211 -0.00045 -0.00032 -0.00028 -0.00011 -0.00007 0.00121 -0.00055 0.00099 -0.00077 -0.00080 0.00038 -0.00087 0.00031 -0.00032 -0.00024 -0.00025 -0.00017 0.00028 -0.00015 0.00030 -0.00012 -0.00003 -0.00011 -0.00006 -0.00014 0.00104 -0.00015 0.00101 -0.00019 -0.00015 0.00029 -0.00011 0.00033 0.00115 0.00129 0.00140 0.00094 0.00109 0.00120 0.00092 0.00107 0.00118 0.00016 0.00012 0.00013 0.00014 0.00011 0.00011 0.00012 0.00003 -0.00012 -0.00016 0.00005 -0.00015 0.00004 0.00007 -0.00009 -0.00009 0.00006 0.00007 0.00005 -0.00016 0.00007 -0.00007 0.00001 0.00002 0.00001 0.00010 -0.00029 0.00019 -0.00003 0.00014 -0.00011 0.00014 -0.00013 -0.00001 -0.00001 -0.00006 0.00006 0.00037 0.00004 -0.00002 -0.00002 0.00008 0.00023 -0.00022 -0.00005 -0.00029 0.00027 0.00019 0.00014 -0.00035 0.00009 0.00001 -0.00010 0.00005 -0.00011 0.00007 0.00010 -0.00014 -0.00001 -0.00019 0.00027 -0.00003 -0.00006 0.00011 -0.00005 0.00079 0.00096 -0.00216 -0.00201 -0.00169 -0.00233 -0.00219 -0.00187 -0.00229 -0.00032 -0.00212 -0.00016 0.00041 0.00057 0.00027 0.00043 0.00107 -0.00102 0.00121 -0.00088 -0.00075 0.00014 -0.00073 0.00016 -0.00028 -0.00008 -0.00030 -0.00010 0.00012 -0.00010 0.00017 -0.00005 0.00014 -0.00006 0.00009 -0.00011 0.00098 0.00008 0.00083 -0.00007 -0.00022 0.00001 -0.00005 0.00018 0.00101 0.00124 0.00121 0.00070 0.00093 0.00090 0.00059 0.00082 0.00079 2.76032 2.38607 2.39527 2.37674 2.41325 2.65028 2.79029 2.74095 2.65904 2.59630 1.95163 2.66690 2.66509 1.93716 2.63413 2.65747 1.93044 2.78852 2.60780 2.89634 2.08105 2.08995 2.06072 2.08285 2.08780 2.13800 2.04200 2.10299 2.18786 2.01321 2.08184 2.22665 2.03735 2.01919 2.17884 2.09599 2.00835 1.99157 1.97515 2.21062 2.09739 1.96781 1.86172 1.88699 1.92676 1.89720 1.92287 2.10066 2.19721 1.98525 2.13155 2.15443 1.99720 2.09685 2.05947 2.12687 1.90446 1.87403 1.87419 1.96223 1.91482 1.93144 2.15837 2.15537 1.96945 -0.00307 -3.12402 1.31985 -2.84570 -0.77800 -1.84309 0.27455 2.34225 3.01619 -0.11398 -0.10520 3.04782 -3.12233 0.02625 -0.00604 -3.14063 0.00278 3.13220 -3.11261 0.01682 3.14131 0.00037 -0.00080 3.14144 -3.14089 0.00040 0.00121 -3.14068 -0.00158 3.13917 -3.14056 0.00018 3.14147 0.00018 -0.00261 3.13928 0.00540 -3.13686 3.14050 -0.00176 3.13651 -0.00420 0.00236 -3.13835 1.14351 -0.93360 -3.09081 -0.93675 -3.01386 1.11211 -3.04770 1.15837 -0.99884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000035 0.007487 0.001799 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.349761e-07 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 15 16 16 16 13 14 17 10 10 12 13 11 13 20 14 17 24 15 17 25 14 15 16 18 19 21 22 23 1.4606 1.2626 1.2675 1.2576 1.277 1.4024 1.4765 1.4504 1.4072 1.374 1.0327 1.4113 1.4103 1.0251 1.394 1.4063 1.0215 1.4756 1.38 1.5328 1.1012 1.106 1.0905 1.1022 1.1048 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 12 11 11 13 14 14 17 15 15 17 5 7 7 14 6 6 6 16 16 18 2 2 6 3 3 8 9 9 11 1 1 1 12 12 22 4 4 8 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 12 13 13 13 20 20 17 24 24 17 25 25 6 14 15 15 16 18 19 18 19 19 6 7 7 8 11 11 11 21 21 12 22 23 22 23 23 8 9 9 122.4931 117.015 120.4814 125.3568 115.3406 119.2873 127.5695 116.7394 115.6912 124.8386 120.0949 115.0664 114.0875 113.1656 126.6603 120.1729 112.7423 106.6553 108.1293 110.398 108.7179 110.157 120.3483 125.883 113.7663 122.1236 123.4396 114.4368 120.1379 118.0053 121.8568 109.1117 107.3821 107.3837 112.4383 109.6953 110.6652 123.6689 123.4869 112.8442 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 10 10 10 13 13 13 10 10 12 12 13 13 20 20 11 11 20 20 17 17 24 24 14 14 24 24 17 17 25 25 15 15 25 25 7 7 15 15 7 7 14 14 6 6 6 18 18 18 19 19 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 10 10 12 12 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 5 16 18 19 16 18 19 2 7 2 7 14 15 14 15 2 6 2 6 3 11 3 11 4 9 4 9 11 21 11 21 4 8 4 8 3 8 3 8 9 21 9 21 1 22 23 1 22 23 1 22 -0.2213 -179.0482 75.7452 -162.931 -44.479 -105.4675 15.8563 134.3083 172.9462 -6.5119 -5.9057 174.6363 -178.9199 1.4716 -0.3615 -179.97 0.0978 179.5205 -178.4084 1.0143 180.0266 0.013 -0.0041 179.9823 -179.9438 0.0274 0.0867 -179.9421 -0.0972 179.867 -179.9509 0.0133 179.9847 0.0134 -0.1552 179.8736 0.2528 -179.7334 179.8895 -0.0967 179.7217 -0.2411 0.138 -179.8248 65.4604 -53.5624 -177.1601 -53.712 -172.7348 63.6675 -174.6543 66.3229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.10440319999987 AuxInfo=1/0/N:16,12,15,11,14,17,13,1,9,7,8,10,6,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,12.2,14.1,15.1,16.1,17.1/rA:25FO1O1O1O1NNNNN2C3CC3C3C3CC3HHHHHHHH/rB:;;;;;;;;s5s6;s7;s6;s2s6s7;s3s8s11;s9s11;s1s12;s4s8s9;s12;s12;s7;s15;s16;s16;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.503271 0.000000 6.728515 4.986982 0.000000 8.838735 6.308963 4.593360 0.000000 4.204803 4.490733 5.777591 9.442749 0.000000 2.986229 2.318257 4.976595 7.802336 2.187709 0.000000 4.282644 2.312065 2.791972 5.500491 3.976610 2.426519 0.000000 7.523606 5.220366 2.278725 2.314910 7.483201 6.135289 3.715276 0.000000 6.762216 4.070556 4.063080 2.302322 7.664537 5.800835 3.741436 2.403625 0.000000 3.898226 3.522505 4.735651 8.256805 1.189993 1.355165 2.794492 6.327851 6.482598 0.000000 5.264657 2.849218 2.407629 4.076394 5.392521 3.767004 1.426920 2.449019 2.399796 4.205828 0.000000 2.375040 2.756916 6.416876 8.864704 2.755812 1.498238 3.750001 7.400590 6.713707 2.514703 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AuxInfo=1/0/N:16,12,15,11,14,17,13,1,9,7,8,10,6,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,12.2,14.1,15.1,16.1,17.1/rA:25FO1O1O1O1NNNNN2C3CC3C3C3CC3HHHHHHHH/rB:;;;;;;;;s5s6;s7;s6;s2s6s7;s3s8s11;s9s11;s1s12;s4s8s9;s12;s12;s7;s15;s16;s16;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.504900 0.000000 6.782816 5.019756 0.000000 9.163131 6.518819 4.698210 0.000000 4.153039 4.598938 5.420441 9.394412 0.000000 2.977159 2.355510 4.776317 7.848853 2.249275 0.000000 4.439561 2.348529 2.737786 5.550259 3.920223 2.365982 0.000000 7.689630 5.297670 2.345361 2.353114 7.284573 6.036385 3.671108 0.000000 7.056974 4.232331 4.089364 2.347570 7.651747 5.833291 3.738405 2.346614 0.000000 3.885739 3.588564 4.321351 8.127656 1.276979 1.402411 2.645012 6.053199 6.378403 0.000000 5.452393 2.930961 2.417641 4.148071 5.309340 3.716752 1.407165 2.427404 2.403971 4.032858 0.000000 2.439006 2.845799 6.245638 9.044287 2.717925 1.476494 3.737121 7.386400 6.890147 2.524182 4.996590 0.000000 3.444611 1.262589 4.104321 6.511454 3.565102 1.450431 1.373987 4.886663 4.414584 2.432772 2.470945 2.540951 0.000000 6.577625 4.374471 1.267453 3.673951 5.878023 4.737785 2.406473 1.411343 2.822363 4.656001 1.475581 6.140791 3.725512 0.000000 5.778555 2.885953 3.645342 3.633083 6.350575 4.455814 2.490624 2.754557 1.393972 5.089327 1.379957 5.496969 3.026341 2.475580 0.000000 1.460611 3.797792 6.942566 9.809041 3.157185 2.505830 4.588224 8.144987 7.690884 3.246537 5.823265 1.532765 3.517097 6.902092 6.328548 0.000000 7.994716 5.349621 3.670914 1.257641 8.147888 6.594607 4.292871 1.410286 1.406321 6.878325 2.890475 7.807632 5.270342 2.531398 2.482073 8.585795 0.000000 2.649332 2.342836 6.591458 8.826955 3.755267 2.079596 3.909560 7.403575 6.567400 3.373082 4.976827 1.101210 2.555081 6.278690 5.202592 2.176839 7.629585 0.000000 3.387947 3.702119 6.754856 9.789235 2.508944 2.102262 4.407762 8.054159 7.679007 2.712064 5.712824 1.105991 3.322314 6.768147 6.291703 2.158845 8.547383 1.809768 0.000000 4.763360 3.249656 2.279188 6.001140 3.421378 2.500475 1.032732 3.867461 4.473221 2.192364 2.071377 3.973137 2.083904 2.466251 3.362812 4.738578 4.768793 4.395673 4.495926 0.000000 5.287251 2.229921 4.568733 4.482383 6.351754 4.249264 2.803021 3.843499 2.135380 5.151407 2.163773 5.041027 2.811373 3.481798 1.090482 5.877638 3.438418 4.560441 5.875365 3.808332 0.000000 2.076073 4.498604 6.809864 10.098683 2.645793 2.759716 4.767547 8.266733 8.113313 3.006588 6.068506 2.203142 3.938823 6.961239 6.768675 1.102190 8.865659 3.106792 2.570335 4.685357 6.473631 0.000000 2.078037 4.523347 8.021861 10.754029 3.941455 3.449002 5.601619 9.169363 8.572684 4.211024 6.810876 2.170575 4.437728 7.947843 7.212612 1.104810 9.542118 2.536533 2.471612 5.796010 6.654960 1.815187 0.000000 8.522580 6.269779 2.551412 2.554859 7.859157 6.822120 4.482503 1.025063 3.269610 6.677048 3.356721 8.219202 5.768009 2.084345 3.779602 8.948018 2.071975 8.310479 8.844709 4.498355 4.868316 8.981877 9.997686 0.000000 7.508833 4.647123 5.110403 2.536016 8.450562 6.509563 4.580532 3.262888 1.021515 7.189923 3.327147 7.432001 5.062227 3.843659 2.101118 8.219828 2.058761 6.978950 8.245317 5.393002 2.419523 8.737842 9.029411 4.100069 0.000000 1.0278182 0.2108618 0.1861327 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= 180 180 180 180 180 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 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= 7021 NPrTT= 36966 LenC2= 6049 LenP2D= 20203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.98D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 180 180 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -944.510490051553 -943.906379669225 0.604110382329 -944.507083959618 -0.600704290393 -944.907631540614 -0.400547580996 -944.904481232111 0.003150308503 -944.904407631322 0.000073600789 -944.910583620542 -0.006175989220 -944.910685975872 -0.000102355330 -944.910690585229 -0.000004609357 -944.910692436563 -0.000001851333 -944.910712970619 -0.000020534056 -944.910712946569 0.000000024050 -944.910713104750 -0.000000158181 -944.910713179135 -0.000000074386 -944.910713190501 -0.000000011365 -944.910713190709 -0.000000000208 -944.910713190790 -0.000000000081 -944.910713190797 -0.000000000007 -944.910713191 18 9.417584225947e+02 -4.625433515833e+03 1.534302842013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.68597618e-01 1.06622124e+00 5.38984916e-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 9 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.041027698 0.034612011 -0.033262478 -0.004772480 0.054117420 0.022359509 0.029532440 -0.069401614 -0.022327981 -0.067446923 0.014647681 0.000888668 0.119973585 -0.037933819 -0.003767059 0.000870100 0.047893650 0.005676767 0.002692625 0.001590649 0.004627033 0.010236650 0.017166804 0.006451521 0.007850653 -0.015028977 -0.004616176 -0.128213368 0.002737531 -0.002644085 0.012940439 -0.014272948 -0.004890076 0.008489510 -0.001878582 0.013338874 0.001074298 -0.061252427 -0.025883383 -0.029192499 0.060142011 0.018758705 -0.006175479 0.023221033 0.007180023 0.034443059 -0.025900604 0.021014692 0.049678061 -0.007372118 0.000597668 0.000042520 -0.010558401 -0.007797967 -0.003736981 -0.000630059 -0.005411740 0.002945300 0.003284975 0.002943072 -0.006926189 -0.010219585 -0.003779409 0.002721174 -0.001468023 0.005519137 0.001709595 -0.003732265 0.004713058 0.004930897 0.005082794 0.002068652 -0.002639290 -0.004847138 -0.001757024 0.128213368 0.030489239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -944.944063763267 -944.944139452751 -0.000075689485 -944.944131663932 0.000007788819 -944.944140918849 -0.000009254918 -944.944141383680 -0.000000464830 -944.944141574190 -0.000000190510 -944.944141609511 -0.000000035321 -944.944141611928 -0.000000002417 -944.944141612495 -0.000000000567 -944.944141612518 -0.000000000023 -944.944141612515 0.000000000003 -944.944141613 11 9.410082637219e+02 -4.609631497162e+03 1.526861951453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 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 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 -24.259275 -18.822232 -18.782182 -18.774404 -18.769854 -14.151283 -14.108375 -14.089078 -14.078433 -14.075478 -10.073687 -10.069807 -10.045831 -9.995932 -9.991503 -9.991060 -9.973843 -1.087073 -1.078380 -1.012005 -1.007749 -0.983504 -0.920313 -0.914796 -0.894011 -0.874275 -0.757426 -0.736357 -0.674658 -0.659350 -0.634985 -0.625877 -0.581661 -0.567170 -0.519410 -0.515434 -0.491650 -0.488577 -0.477572 -0.463569 -0.453065 -0.447427 -0.435470 -0.427127 -0.410737 -0.407529 -0.402777 -0.391060 -0.382397 -0.381576 -0.379016 -0.367326 -0.349907 -0.312172 -0.302124 -0.298150 -0.273449 -0.268253 -0.265720 -0.261080 -0.243397 -0.225564 -0.216495 -0.142648 -0.098814 -0.061650 -0.026008 0.013098 0.017520 0.050836 0.052135 0.062611 0.066174 0.080164 0.087845 0.093657 0.099068 0.123256 0.128658 0.133970 0.138126 0.145861 0.166592 0.168379 0.193184 0.195727 0.199429 0.203474 0.223978 0.226678 0.232493 0.240054 0.266766 0.275778 0.286408 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15.956700 2.493469 3.622427 2.289722 2.363203 2.548477 2.257883 2.379511 2.128014 2.199654 1.751105 1.931859 2.108922 1.784347 1.913798 1.680715 1.637653 1.623336 1.685370 1.672894 1.551485 1.952239 1.549339 1.763223 1.321494 2.048515 1.880296 1.590212 1.659648 1.862478 2.328213 2.340350 1.605604 2.335965 1.809029 1.966536 1.543027 2.810189 2.766809 2.003790 2.269790 2.172831 2.429888 2.370125 2.443963 2.560050 1.931223 2.513713 1.941930 2.275342 2.418746 2.287820 1.482756 2.302486 1.929718 1.945136 2.123591 2.221844 1.491673 1.882633 2.261946 1.965542 1.770058 2.062488 2.517645 1.387840 1.443456 1.491494 2.029742 2.048412 1.716669 1.191895 1.213933 2.109514 1.516794 1.370290 2.355829 1.921586 2.288810 1.447983 1.372604 1.969526 1.513309 2.189529 2.713298 2.002392 2.340058 1.952038 1.832259 2.087503 2.613274 2.222140 1.668119 2.370770 2.650397 2.011322 2.796412 2.923961 3.174045 2.063834 2.023929 2.922318 2.528024 2.410590 2.205799 2.390935 2.292389 2.274446 2.325085 2.531145 2.478395 2.785477 2.608567 2.697512 2.699247 2.621816 2.689899 2.638155 2.674547 2.845978 2.900743 2.759531 2.752696 2.638208 2.832294 2.936692 2.644919 2.811574 2.903376 2.996552 3.030590 3.198065 2.819029 2.899630 2.854764 3.043586 2.778015 2.731136 2.877543 2.741953 2.943416 3.499126 3.232923 2.916579 3.501449 3.867254 3.521399 4.033243 5.126416 5.121123 5.039505 5.187309 6.125885 57.406222 57.395768 57.398725 57.405714 57.396564 57.383038 57.394376 80.083070 80.072406 80.069566 80.074130 80.073630 105.844726 105.845599 105.846358 105.842680 135.445985 9.410082637219D+02 PT1337.900S Fri Mar 2 11:09:22 2018 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 F O O O O N N N N N C C C C C C C H H H H H H H H -0.194410 -0.250844 -0.216384 -0.205897 -0.196287 -0.188999 -0.456633 -0.406833 -0.382333 0.036324 0.281881 -0.426101 0.343327 0.123565 -0.193943 -0.174592 0.152249 0.284567 0.240264 0.373362 0.321174 0.215063 0.201397 0.367439 0.352644 0.00000 -14.15128 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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 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 -24.25928 -18.82223 -18.78218 -18.77440 -18.76985 -14.15128 -14.10838 -14.08908 -14.07843 -14.07548 -10.07369 -10.06981 -10.04583 -9.99593 -9.99150 -9.99106 -9.97384 -1.08707 -1.07838 -1.01200 -1.00775 -0.98350 -0.92031 -0.91480 -0.89401 -0.87427 -0.75743 -0.73636 -0.67466 -0.65935 -0.63498 -0.62588 -0.58166 -0.56717 -0.51941 -0.51543 -0.49165 -0.48858 -0.47757 -0.46357 -0.45306 -0.44743 -0.43547 -0.42713 -0.41074 -0.40753 -0.40278 -0.39106 -0.38240 -0.38158 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13100 0.86139 1.02138 0.93256 1.30171 1.29226 1.31351 0.46151 0.45162 0.46062 1.13252 0.85919 0.97359 0.86141 1.30101 1.02800 1.05175 0.44590 0.23802 0.37900 1.13254 0.85916 0.97395 0.86990 1.27012 1.05655 1.04417 0.43087 0.24763 0.37216 1.13253 0.85917 0.97613 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0.09154 0.12624 0.08659 1.17444 0.81446 0.79184 0.13259 0.87208 0.83610 0.80023 0.05711 0.20586 0.16080 0.50122 0.21685 0.50289 0.24881 0.46533 0.14296 0.49949 0.17445 0.51170 0.25520 0.51260 0.27488 0.48015 0.14883 0.48566 0.15758 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 F O O O O N N N N N C C C C C C C H H H H H H H H -0.227581 -0.270381 -0.257044 -0.238476 -0.236361 -0.173824 -0.445972 -0.380731 -0.355819 0.051878 0.299536 -0.403189 0.331974 0.117414 -0.210096 -0.177196 0.154479 0.281930 0.248301 0.391701 0.326060 0.233100 0.212521 0.371022 0.356754 0.00000 7.89848424e-01 9.74666359e-01 8.25971616e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0076 2.4774 2.0994 3.8178 -98.7077 -106.6173 -98.2057 2.3494 3.4582 2.5206 2.4692 -5.4404 2.9712 2.3494 3.4582 2.5206 209.1296 28.2055 11.8154 -52.5137 8.5001 16.5466 -7.1801 -9.9842 19.4926 1.3323 -5952.1630 -1027.1420 -287.9736 340.4140 147.7422 -80.1897 -31.3532 104.2242 -30.2193 -1074.7095 -945.3254 -219.7020 57.1191 31.0296 -40.9806 0 -944.9441416 6.203E-9 5.173E-5 1.8357616,-4.0447892,2.2090276,1.7466925,2.5711216,1.874006 C01 [X(C7H8F1N5O4)] 0.7898484 0.9746664 0.8259716 @ -0.000031479 0.000039666 -0.000060980 -0.000019796 0.000078018 0.000089162 0.000042249 -0.000091736 -0.000015526 -0.000116546 0.000006282 -0.000012907 0.000064364 -0.000078277 -0.000015416 -0.000035189 -0.000012630 0.000035625 0.000019924 0.000018120 0.000040507 0.000102342 0.000021029 0.000007328 0.000011340 -0.000042648 -0.000016840 -0.000063622 0.000028639 -0.000005929 0.000071112 -0.000017450 -0.000002974 0.000026167 0.000017566 -0.000025429 -0.000060905 -0.000069027 -0.000135786 -0.000136609 0.000064659 0.000017134 -0.000056299 0.000002720 0.000006451 0.000035599 -0.000033260 0.000160188 0.000135712 0.000038006 0.000048827 0.000008788 0.000054988 -0.000028070 -0.000004526 -0.000020306 -0.000037314 0.000027245 -0.000015911 -0.000011018 -0.000001135 0.000023008 0.000003001 -0.000017581 -0.000014803 -0.000011775 0.000009284 0.000002355 -0.000030546 -0.000013964 -0.000032040 -0.000008572 0.000003527 0.000033033 0.000010858 237.10440319999987 AuxInfo=1/0/N:16,12,15,11,14,17,13,1,9,7,8,10,6,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,12.2,14.1,15.1,16.1,17.1/rA:25FO1O1O1O1NNNNN2C3CC3C3C3CC3HHHHHHHH/rB:;;;;;;;;s5s6;s7;s6;s2s6s7;s3s8s11;s9s11;s1s12;s4s8s9;s12;s12;s7;s15;s16;s16;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000267562 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H8FN5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.10440319999987 0 1 AuxInfo=1/0/N:16,12,15,11,14,17,13,1,9,7,8,10,6,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,12.2,14.1,15.1,16.1,17.1/rA:25FO1O1O1O1NNNNN2C3CC3C3C3CC3HHHHHHHH/rB:;;;;;;;;s5s6;s7;s6;s2s6s7;s3s8s11;s9s11;s1s12;s4s8s9;s12;s12;s7;s15;s16;s16;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22803.inp" -scrdir="/scratch/" chk=000267562-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 000267562 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 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 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| 0.000245 0.000060 0.020241 0.005751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.586268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1196.8171329831 186 440 186 63 63 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 0 237.10440319999987 AuxInfo=1/0/N:16,12,15,11,14,17,13,1,9,7,8,10,6,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,12.2,14.1,15.1,16.1,17.1/rA:25FO1O1O1O1NNNNN2C3CC3C3C3CC3HHHHHHHH/rB:;;;;;;;;s5s6;s7;s6;s2s6s7;s3s8s11;s9s11;s1s12;s4s8s9;s12;s12;s7;s15;s16;s16;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.504900 0.000000 6.782816 5.019755 0.000000 9.163131 6.518819 4.698210 0.000000 4.153039 4.598938 5.420440 9.394411 0.000000 2.977159 2.355509 4.776317 7.848853 2.249275 0.000000 4.439560 2.348529 2.737786 5.550259 3.920222 2.365982 0.000000 7.689630 5.297670 2.345361 2.353114 7.284573 6.036385 3.671108 0.000000 7.056975 4.232332 4.089364 2.347570 7.651747 5.833291 3.738406 2.346614 0.000000 3.885739 3.588564 4.321351 8.127656 1.276979 1.402411 2.645012 6.053199 6.378403 0.000000 5.452393 2.930961 2.417641 4.148071 5.309340 3.716752 1.407164 2.427405 2.403971 4.032858 0.000000 2.439005 2.845799 6.245638 9.044287 2.717925 1.476494 3.737121 7.386400 6.890147 2.524182 4.996589 0.000000 3.444612 1.262588 4.104321 6.511454 3.565102 1.450431 1.373987 4.886663 4.414584 2.432773 2.470944 2.540951 0.000000 6.577625 4.374472 1.267453 3.673951 5.878023 4.737785 2.406473 1.411343 2.822364 4.656001 1.475582 6.140791 3.725513 0.000000 5.778555 2.885952 3.645342 3.633083 6.350575 4.455813 2.490624 2.754557 1.393973 5.089327 1.379957 5.496968 3.026341 2.475581 0.000000 1.460610 3.797792 6.942566 9.809041 3.157185 2.505831 4.588224 8.144987 7.690884 3.246537 5.823264 1.532764 3.517098 6.902092 6.328548 0.000000 7.994716 5.349622 3.670914 1.257640 8.147888 6.594607 4.292871 1.410286 1.406321 6.878325 2.890476 7.807632 5.270342 2.531398 2.482074 8.585796 0.000000 2.649332 2.342836 6.591458 8.826955 3.755267 2.079597 3.909560 7.403575 6.567401 3.373083 4.976827 1.101210 2.555081 6.278691 5.202592 2.176840 7.629585 0.000000 3.387947 3.702119 6.754855 9.789235 2.508944 2.102262 4.407762 8.054159 7.679007 2.712064 5.712824 1.105992 3.322315 6.768147 6.291703 2.158845 8.547383 1.809768 0.000000 4.763360 3.249656 2.279188 6.001141 3.421377 2.500475 1.032732 3.867462 4.473221 2.192364 2.071377 3.973136 2.083904 2.466251 3.362813 4.738578 4.768793 4.395673 4.495926 0.000000 5.287251 2.229921 4.568733 4.482383 6.351754 4.249264 2.803022 3.843499 2.135380 5.151407 2.163773 5.041027 2.811372 3.481798 1.090482 5.877638 3.438419 4.560441 5.875365 3.808333 0.000000 2.076073 4.498604 6.809864 10.098683 2.645793 2.759716 4.767547 8.266734 8.113314 3.006588 6.068506 2.203141 3.938823 6.961240 6.768675 1.102190 8.865660 3.106792 2.570335 4.685357 6.473631 0.000000 2.078036 4.523346 8.021860 10.754029 3.941455 3.449002 5.601619 9.169363 8.572684 4.211024 6.810875 2.170575 4.437729 7.947843 7.212611 1.104810 9.542118 2.536533 2.471613 5.796010 6.654960 1.815187 0.000000 8.522580 6.269779 2.551412 2.554859 7.859157 6.822120 4.482503 1.025063 3.269610 6.677048 3.356722 8.219202 5.768009 2.084345 3.779602 8.948018 2.071975 8.310479 8.844709 4.498355 4.868316 8.981878 9.997686 0.000000 7.508832 4.647123 5.110403 2.536016 8.450562 6.509563 4.580532 3.262888 1.021515 7.189923 3.327147 7.432000 5.062227 3.843660 2.101118 8.219827 2.058761 6.978950 8.245317 5.393002 2.419523 8.737842 9.029410 4.100070 0.000000 C7H8FN5O4 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 0 237.10440319999987 AuxInfo=1/0/N:16,12,15,11,14,17,13,1,9,7,8,10,6,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,12.2,14.1,15.1,16.1,17.1/rA:25FO1O1O1O1NNNNN2C3CC3C3C3CC3HHHHHHHH/rB:;;;;;;;;s5s6;s7;s6;s2s6s7;s3s8s11;s9s11;s1s12;s4s8s9;s12;s12;s7;s15;s16;s16;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0278181 0.2108618 0.1861327 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= 7021 NPrTT= 36966 LenC2= 6049 LenP2D= 20203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.98D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -944.504656132276 -944.440658641767 0.063997490509 -942.403512460055 2.037146181712 -944.315587890455 -1.912075430400 -944.922381141550 -0.606793251095 -944.916275787012 0.006105354538 -944.938431148531 -0.022155361519 -944.943945291274 -0.005514142743 -944.944050577502 -0.000105286228 -944.944084261204 -0.000033683702 -944.944092867985 -0.000008606781 -944.944097692127 -0.000004824142 -944.944100461588 -0.000002769460 -944.944139069500 -0.000038607912 -944.944138624879 0.000000444621 -944.944139230708 -0.000000605829 -944.944139313541 -0.000000082833 -944.944139358437 -0.000000044896 -944.944139375348 -0.000000016910 -944.944139375947 -0.000000000600 -944.944139376006 -0.000000000058 -944.944139376015 -0.000000000009 -944.944139376 22 9.410082530137e+02 -4.609631439941e+03 1.526861914568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509314. 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= 17391 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= 9.93D-15 1.28D-09 XBig12= 5.29D+02 1.31D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.93D-15 1.28D-09 XBig12= 2.17D+02 2.82D+00. 75 vectors produced by pass 2 Test12= 9.93D-15 1.28D-09 XBig12= 9.51D-01 1.11D-01. 75 vectors produced by pass 3 Test12= 9.93D-15 1.28D-09 XBig12= 1.37D-03 4.57D-03. 67 vectors produced by pass 4 Test12= 9.93D-15 1.28D-09 XBig12= 3.43D-07 6.90D-05. 18 vectors produced by pass 5 Test12= 9.93D-15 1.28D-09 XBig12= 3.57D-11 6.50D-07. 2 vectors produced by pass 6 Test12= 9.93D-15 1.28D-09 XBig12= 7.27D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 387 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.042 23.041 136.293 -8.437 11.046 64.628 375.158 97.879 359.481 -13.591 41.322 102.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1223.400S Fri Mar 2 11:14:39 2018 -24.25927 -18.82223 -18.78219 -18.77440 -18.76986 -14.15128 -14.10838 -14.08908 -14.07843 -14.07548 -10.07368 -10.06980 -10.04583 -9.99593 -9.99150 -9.99106 -9.97384 -1.08707 -1.07838 -1.01201 -1.00775 -0.98350 -0.92031 -0.91480 -0.89401 -0.87427 -0.75743 -0.73636 -0.67466 -0.65935 -0.63499 -0.62588 -0.58166 -0.56717 -0.51941 -0.51543 -0.49165 -0.48858 -0.47757 -0.46357 -0.45306 -0.44743 -0.43547 -0.42713 -0.41074 -0.40753 -0.40278 -0.39106 -0.38240 -0.38158 -0.37902 -0.36733 -0.34991 -0.31217 -0.30212 -0.29815 -0.27345 -0.26825 -0.26572 -0.26108 -0.24340 -0.22556 -0.21650 -0.14265 -0.09881 -0.06165 -0.02601 0.01310 0.01752 0.05084 0.05213 0.06261 0.06618 0.08017 0.08786 0.09366 0.09907 0.12326 0.12866 0.13397 0.13812 0.14586 0.16658 0.16839 0.19319 0.19572 0.19945 0.20347 0.22399 0.22667 0.23250 0.24010 0.26677 0.27578 0.28642 0.28826 0.28979 0.29968 0.30444 0.30810 0.32090 0.32925 0.33959 0.34806 0.35896 0.36924 0.37521 0.40643 0.41929 0.42412 0.43996 0.44442 0.45493 0.46625 0.48661 0.49084 0.51752 0.52817 0.53967 0.56386 0.56999 0.58973 0.59524 0.61509 0.62572 0.66823 0.67638 0.70076 0.71094 0.74161 0.74833 0.75316 0.76119 0.77252 0.78017 0.78663 0.79769 0.81607 0.83150 0.83872 0.83978 0.87414 0.89396 0.90476 0.93022 0.95147 0.96348 0.98068 0.98817 1.00398 1.02546 1.04075 1.04939 1.08849 1.13013 1.14407 1.16701 1.21148 1.22296 1.28133 1.30867 1.38077 1.40618 1.46093 1.61719 1.64935 1.66033 1.68737 1.84148 22.26134 22.35195 22.37674 22.42885 22.52092 22.55952 22.62147 31.28101 31.40102 31.42611 31.44251 31.48012 41.46932 41.50807 41.51051 41.53198 52.92913 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 F O O O O N N N N N C C C C C C C H H H H H H H H -0.227588 -0.270418 -0.257051 -0.238476 -0.236360 -0.173949 -0.445974 -0.380707 -0.355829 0.051900 0.299458 -0.403138 0.332155 0.117391 -0.210070 -0.177225 0.154498 0.281895 0.248304 0.391690 0.326078 0.233109 0.212521 0.371022 0.356761 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O O O O N N N N N C C C C C C C -0.227588 -0.270418 -0.257051 -0.238476 -0.236360 -0.173949 -0.054283 -0.009685 0.000932 0.051900 0.299458 0.127062 0.332155 0.117391 0.116008 0.268405 0.154498 0.00000 7.71182695e-01 -1.02947063e+00 -7.75657634e-01 2.13041679e+02 2.30405996e+01 1.36292800e+02 -8.43686407e+00 1.10463527e+01 6.46277925e+01 -5.5415 -0.0004 -0.0004 -0.0002 2.3321 5.0284 32.2393 36.3612 59.9562 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 32.1975 36.3421 59.9550 72.3021 85.4879 107.8934 146.6374 176.9163 185.1540 195.3863 243.0276 248.9500 328.4634 348.1099 367.3221 374.8740 380.8108 414.3498 471.2030 506.7005 518.3921 539.7772 587.2709 638.0757 697.0877 697.4705 731.4883 737.7302 757.1147 780.5547 786.5769 827.6464 838.8714 860.0226 907.8381 938.3868 952.7968 970.1129 1026.0013 1088.6301 1118.1857 1142.7251 1199.4957 1210.0178 1233.0789 1265.9130 1319.0386 1338.7439 1359.2064 1364.8563 1375.1507 1379.4807 1391.7148 1421.0284 1438.5213 1469.6346 1524.5965 1608.9344 1642.7388 1658.3163 1689.1078 3021.9644 3032.6042 3104.3740 3118.3210 3205.3344 3394.5493 3529.1310 3566.2447 8.6785 9.3544 10.0048 6.5142 7.1754 8.6371 7.6472 7.6355 3.9552 10.0432 6.9483 9.4787 4.3797 7.5371 4.2278 10.0520 4.2758 4.1052 11.8651 5.1393 4.9457 4.9609 6.8330 1.3088 1.9840 8.5670 7.6751 3.6946 4.7571 2.5300 4.8009 3.8815 1.1566 5.2658 1.3302 3.6371 3.7641 2.2113 3.6144 3.0452 2.4866 2.0267 4.1293 1.2247 2.1140 2.6382 1.8041 2.2614 2.4220 1.7983 1.4446 1.6799 2.6900 1.1295 2.2798 1.0898 2.4733 7.9846 8.5950 6.3390 5.9171 1.0605 1.0601 1.1065 1.1029 1.0960 1.0767 1.0772 1.0785 0.0053 0.0073 0.0212 0.0201 0.0309 0.0592 0.0969 0.1408 0.0799 0.2259 0.2418 0.3461 0.2784 0.5381 0.3361 0.8323 0.3653 0.4153 1.5522 0.7774 0.7831 0.8516 1.3885 0.3140 0.5680 2.4554 2.4196 1.1847 1.6066 0.9082 1.7501 1.5665 0.4796 2.2947 0.6459 1.8870 2.0133 1.2262 2.2417 2.1263 1.8318 1.5592 3.5005 1.0565 1.8938 2.4909 1.8494 2.3880 2.6363 1.9738 1.6095 1.8835 3.0698 1.3439 2.7795 1.3869 3.3872 12.1781 13.6657 10.2708 9.9466 5.7060 5.7440 6.2827 6.3184 6.6346 7.3097 7.9049 8.0818 0.6403 1.1968 3.7628 3.3010 1.9168 8.2277 0.8256 3.0740 2.3372 15.7705 13.5656 3.1383 3.3773 42.2195 2.3418 15.7108 3.2755 8.9498 1.0914 27.6428 8.1337 32.3728 6.8274 85.3523 0.0113 3.6763 15.5456 42.0480 37.7486 127.9608 15.8131 68.2962 102.1286 9.6677 38.4911 136.1143 83.0710 71.6580 22.9928 53.5257 2.5986 42.5150 20.8188 7.4905 30.9261 50.5941 1.6706 24.1591 102.5826 104.2359 55.0863 79.1102 178.3166 43.8374 205.5418 5.2046 519.9199 291.5435 144.8679 215.7934 644.0856 3.0712 45.9600 10.9870 6.7152 5.2891 79.0952 72.8488 105.2053 9 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.40 -0.09 -0.13 -0.03 -0.04 0.19 -0.05 0.03 -0.09 -0.07 0.07 -0.20 -0.06 0.00 0.03 -0.04 -0.02 0.10 -0.03 -0.03 0.14 -0.06 0.05 -0.13 -0.05 0.00 0.05 -0.05 -0.02 0.13 -0.04 -0.01 0.10 -0.04 0.02 -0.07 -0.03 -0.03 0.16 -0.05 0.02 -0.04 -0.04 -0.02 0.15 0.17 0.04 -0.20 -0.06 0.04 -0.10 -0.07 0.01 -0.03 -0.16 0.05 -0.17 -0.03 -0.02 0.11 -0.03 -0.05 0.25 0.16 0.03 -0.19 0.19 0.14 -0.37 -0.07 0.08 -0.24 -0.05 0.00 0.08 0.11 0.27 0.17 -0.03 -0.07 0.01 0.07 -0.10 0.36 -0.05 0.10 -0.19 -0.02 -0.05 -0.22 -0.01 -0.07 -0.02 0.00 -0.07 0.08 0.01 -0.01 0.10 -0.06 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