Gaussian 09 GINC-KIMIK2034 CBGUSER 000216280 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 218.0993999999999 0 1 AuxInfo=1/0/N:14,15,13,16,12,9,8,11,10,7,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.2,14.1,15.1/rA:25OOOOO1O1N2CCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s1;s2s8;s3s5s8;s4s6s9;s3s7;s12;s13;s14;s7s15;s8;s9;s1;s2;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1105.inp" -scrdir="/scratch/" chk=000216280.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 000216280 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 5 6 7 7 8 8 8 9 9 12 13 13 14 14 15 15 16 8 19 9 20 10 12 11 25 10 11 12 16 9 10 17 11 18 13 14 21 15 22 16 23 24 1.4113 1.0001 1.4117 1.0012 1.3998 1.3924 1.3652 0.9987 1.1923 1.2049 1.3569 1.3609 1.5579 1.533 1.1217 1.5333 1.1228 1.4044 1.3963 1.0866 1.4012 1.0914 1.4043 1.0878 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 11 12 1 1 1 9 9 10 2 2 2 8 8 11 3 3 5 4 4 6 3 3 7 12 12 14 13 13 15 14 14 16 7 7 15 1 2 3 4 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 20 12 25 16 9 10 17 10 17 17 8 11 18 11 18 18 5 8 8 6 9 9 7 13 13 14 21 21 15 22 22 16 23 23 15 24 24 110.6461 110.4472 121.3516 113.1317 116.4013 108.8911 109.7367 103.4402 110.1416 113.3121 111.0742 108.7266 109.44 103.7141 110.265 113.6696 110.7617 124.4719 105.6196 129.8321 121.8345 109.1519 129.0135 116.6572 117.3775 125.7724 116.2677 121.0381 122.6942 119.8822 119.9302 120.1871 119.3023 120.4999 120.1977 122.3723 115.8249 121.8027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 12 12 10 10 25 25 16 16 12 12 1 1 1 10 10 10 17 17 17 1 1 9 9 17 17 2 2 8 8 18 18 3 3 7 7 12 12 21 21 13 13 22 22 14 14 23 23 1 1 1 2 2 2 3 3 3 3 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 9 9 9 10 10 12 12 11 11 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 10 17 8 11 18 5 8 7 13 6 9 3 13 15 24 2 11 18 2 11 18 2 11 18 3 5 3 5 3 5 4 6 4 6 4 6 14 21 14 21 15 22 15 22 16 23 16 23 7 24 7 24 -60.3858 60.2403 178.8287 -55.4329 65.0632 -176.7028 -21.0108 161.8986 -48.1244 136.6279 0.4287 -179.4741 -175.2237 -0.4261 0.3879 -179.7449 -1.9563 -121.9414 112.9995 -122.3331 117.6818 -7.3774 112.5606 -7.4245 -132.4836 147.5743 -29.3021 -92.5596 90.5639 33.8153 -143.0611 125.7663 -54.1274 -114.68 65.4263 12.0212 -167.8725 174.8863 -5.0517 0.1222 -179.8157 0.2269 179.9755 -179.8362 -0.0877 -0.2545 179.6436 179.9976 -0.1044 -0.0659 -179.9253 -179.9643 0.1763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 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= 6555 NPrTT= 34293 LenC2= 5852 LenP2D= 19552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.86D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00244 0.00313 0.00434 0.00692 0.01177 0.01791 0.02053 0.02063 0.02081 0.02091 0.02107 0.02149 0.02162 0.02190 0.02502 0.03583 0.04486 0.04779 0.05622 0.05712 0.06040 0.07569 0.07737 0.13670 0.14828 0.15874 0.15998 0.16005 0.16014 0.16108 0.16934 0.18231 0.19303 0.20095 0.20734 0.21971 0.22286 0.22759 0.23552 0.24551 0.24685 0.25180 0.25677 0.27602 0.29733 0.30155 0.31444 0.31946 0.33977 0.34660 0.35082 0.35223 0.37694 0.41275 0.42758 0.43844 0.44517 0.44936 0.45687 0.46071 0.47558 0.47937 0.48056 0.48625 0.51531 0.52314 0.87368 1.01294 RFO step: Lambda=-8.01351940D-08. 1 2 3 0.00134460 0.00000134 0.00000000 0.00000109 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 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 2.73140 1.87893 2.73685 1.88383 2.66800 2.70575 2.61807 1.88038 2.34322 2.36434 2.54133 2.57945 2.96268 2.89557 2.08285 2.88721 2.08986 2.66414 2.66928 2.06486 2.67506 2.06850 2.67039 2.06702 2.06930 1.88420 1.88575 2.08410 1.92711 2.04246 1.93862 1.93038 1.87756 1.90881 1.89664 1.91120 1.91642 1.91708 1.91320 1.91781 1.89617 1.90296 2.18836 1.90990 2.18466 2.16538 1.95968 2.15812 2.04086 2.05269 2.18783 2.04120 2.10441 2.13757 2.08069 2.09601 2.10648 2.07006 2.11620 2.09693 2.14406 2.02082 2.11830 -1.45321 0.66975 2.75633 -1.95502 0.15586 2.24638 -0.20738 2.95787 -1.09086 2.11174 -0.02704 3.11362 -3.08852 -0.01322 0.01085 -3.13568 1.03818 -1.07226 3.13037 -1.09734 3.07541 0.99485 3.10030 0.98987 -1.09068 2.86441 -0.25359 -1.27834 1.88685 0.79820 -2.31980 3.07866 -0.06387 -1.09450 2.04617 0.98190 -2.16063 3.08080 -0.06331 0.00590 -3.13821 0.00403 -3.14149 -3.13499 0.00267 -0.00591 3.13751 3.13963 -0.00013 -0.00167 -3.13805 3.13811 0.00173 0.00006 0.00003 0.00000 -0.00002 -0.00008 0.00005 0.00007 0.00001 0.00000 -0.00013 -0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00002 0.00005 0.00001 0.00008 0.00004 0.00013 0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00013 -0.00004 -0.00004 -0.00003 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00016 -0.00010 0.00001 -0.00007 0.00009 -0.00019 0.00000 0.00010 0.00008 -0.00033 -0.00001 0.00019 0.00023 0.00012 -0.00020 -0.00008 -0.00008 0.00017 -0.00008 0.00004 0.00004 -0.00004 0.00005 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00265 0.00266 0.00269 -0.00224 -0.00217 -0.00230 -0.00026 -0.00036 -0.00102 -0.00104 0.00005 0.00031 -0.00012 -0.00011 0.00019 -0.00012 -0.00073 -0.00065 -0.00061 -0.00079 -0.00071 -0.00068 -0.00094 -0.00087 -0.00083 -0.00050 -0.00059 -0.00053 -0.00063 -0.00036 -0.00046 0.00056 0.00082 0.00030 0.00055 0.00046 0.00072 0.00002 0.00004 0.00001 0.00002 0.00001 0.00007 -0.00001 0.00005 0.00008 0.00009 0.00002 0.00003 -0.00018 0.00015 -0.00020 0.00014 0.00011 0.00003 -0.00001 -0.00006 -0.00005 0.00000 0.00014 0.00000 -0.00005 -0.00013 -0.00001 0.00002 -0.00016 0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00020 0.00003 0.00016 -0.00007 0.00000 -0.00014 -0.00010 0.00007 0.00018 0.00011 -0.00012 -0.00010 -0.00005 0.00003 0.00012 0.00011 -0.00010 0.00005 -0.00009 0.00003 0.00003 -0.00021 0.00018 0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00025 -0.00018 -0.00034 -0.00050 -0.00045 -0.00059 -0.00036 0.00000 0.00104 0.00124 -0.00010 0.00017 0.00030 0.00007 -0.00035 0.00028 -0.00086 -0.00081 -0.00082 -0.00076 -0.00071 -0.00072 -0.00079 -0.00073 -0.00074 0.00042 0.00078 0.00030 0.00066 0.00047 0.00083 0.00060 0.00088 0.00052 0.00080 0.00066 0.00094 -0.00010 -0.00017 0.00012 0.00006 -0.00005 -0.00014 0.00002 -0.00007 -0.00020 -0.00018 -0.00011 -0.00009 0.00041 -0.00024 0.00040 -0.00026 0.00026 0.00005 0.00003 -0.00005 0.00003 0.00004 0.00027 0.00002 -0.00006 -0.00017 -0.00002 0.00002 -0.00029 -0.00004 -0.00001 -0.00004 0.00011 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00023 0.00009 0.00001 -0.00018 0.00001 -0.00021 -0.00001 -0.00012 0.00018 0.00021 -0.00004 -0.00043 -0.00006 0.00022 0.00035 0.00023 -0.00031 -0.00003 -0.00017 0.00020 -0.00005 -0.00017 0.00022 -0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00240 0.00248 0.00235 -0.00274 -0.00262 -0.00289 -0.00062 -0.00036 0.00002 0.00021 -0.00005 0.00048 0.00017 -0.00004 -0.00015 0.00015 -0.00158 -0.00146 -0.00143 -0.00155 -0.00143 -0.00140 -0.00173 -0.00160 -0.00158 -0.00008 0.00019 -0.00023 0.00004 0.00011 0.00037 0.00116 0.00170 0.00082 0.00135 0.00112 0.00165 -0.00008 -0.00013 0.00013 0.00008 -0.00004 -0.00007 0.00001 -0.00002 -0.00012 -0.00009 -0.00009 -0.00006 0.00023 -0.00009 0.00020 -0.00012 2.73165 1.87898 2.73688 1.88378 2.66803 2.70579 2.61834 1.88040 2.34316 2.36417 2.54131 2.57947 2.96239 2.89553 2.08283 2.88718 2.08997 2.66415 2.66927 2.06485 2.67506 2.06849 2.67038 2.06702 2.06930 1.88396 1.88584 2.08411 1.92693 2.04248 1.93841 1.93037 1.87743 1.90899 1.89685 1.91115 1.91599 1.91702 1.91343 1.91816 1.89640 1.90265 2.18833 1.90973 2.18486 2.16533 1.95951 2.15834 2.04083 2.05271 2.18784 2.04118 2.10437 2.13763 2.08070 2.09604 2.10644 2.07007 2.11619 2.09693 2.14403 2.02084 2.11831 -1.45081 0.67223 2.75868 -1.95776 0.15324 2.24349 -0.20800 2.95752 -1.09085 2.11195 -0.02710 3.11410 -3.08835 -0.01326 0.01070 -3.13552 1.03659 -1.07371 3.12894 -1.09889 3.07399 0.99346 3.09858 0.98827 -1.09226 2.86433 -0.25340 -1.27857 1.88689 0.79831 -2.31942 3.07982 -0.06217 -1.09368 2.04752 0.98301 -2.15898 3.08072 -0.06345 0.00603 -3.13813 0.00399 -3.14156 -3.13498 0.00265 -0.00604 3.13742 3.13954 -0.00019 -0.00144 -3.13815 3.13831 0.00160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000021 0.004864 0.001344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.194899e-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 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 12 13 13 14 14 15 15 16 8 19 9 20 10 12 11 25 10 11 12 16 9 10 17 11 18 13 14 21 15 22 16 23 24 1.4454 0.9943 1.4483 0.9969 1.4118 1.4318 1.3854 0.9951 1.24 1.2512 1.3448 1.365 1.5678 1.5323 1.1022 1.5278 1.1059 1.4098 1.4125 1.0927 1.4156 1.0946 1.4131 1.0938 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 8 9 10 11 12 1 1 1 9 9 10 2 2 2 8 8 11 3 3 5 4 4 6 3 3 7 12 12 14 13 13 15 14 14 16 7 7 15 1 2 3 4 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 20 12 25 16 9 10 17 10 17 17 8 11 18 11 18 18 5 8 8 6 9 9 7 13 13 14 21 21 15 22 22 16 23 23 15 24 24 107.9565 108.0456 119.41 110.4151 117.0245 111.0747 110.6027 107.5762 109.3666 108.6693 109.5035 109.8027 109.8406 109.6186 109.8825 108.6424 109.0316 125.3838 109.4293 125.1717 124.0672 112.2815 123.6512 116.9327 117.6105 125.3534 116.9523 120.5736 122.4739 119.2145 120.0927 120.6925 118.6055 121.2493 120.1451 122.8454 115.7843 121.3697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 20 20 20 12 12 10 10 25 25 16 16 12 12 1 1 1 10 10 10 17 17 17 1 1 9 9 17 17 2 2 8 8 18 18 3 3 7 7 12 12 21 21 13 13 22 22 14 14 23 1 1 1 2 2 2 3 3 3 3 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 9 9 9 10 10 12 12 11 11 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 10 17 8 11 18 5 8 7 13 6 9 3 13 15 24 2 11 18 2 11 18 2 11 18 3 5 3 5 3 5 4 6 4 6 4 6 14 21 14 21 15 22 15 22 16 23 16 23 7 24 7 -83.263 38.3737 157.9263 -112.0142 8.9299 128.7083 -11.882 169.4735 -62.5019 120.9938 -1.5493 178.3971 -176.9592 -0.7576 0.6217 -179.661 59.4831 -61.4357 179.3572 -62.8731 176.2081 57.001 177.6344 56.7155 -62.4915 164.1184 -14.5296 -73.2433 108.1087 45.7335 -132.9146 176.394 -3.6593 -62.71 117.2367 56.2584 -123.7948 176.5167 -3.6277 0.3383 -179.806 0.2308 -179.9942 -179.6219 0.1531 -0.3388 179.7663 179.8876 -0.0073 -0.0954 -179.7972 179.8007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.0993999999999 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6.299279 2.435729 7.450031 3.846861 3.293731 5.278698 1.967554 6.896525 7.749797 9.075294 9.542516 8.773472 3.467042 3.586577 5.028062 4.247179 7.530970 9.848476 10.607425 9.334772 0.000000 1.2636966 0.2349107 0.2344723 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= 172 172 172 173 173 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 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= 6555 NPrTT= 34293 LenC2= 5766 LenP2D= 19233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.95D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -853.053098261268 -852.891249836363 0.161848424905 -853.284719559596 -0.393469723233 -853.305268619775 -0.020549060179 -853.392422805889 -0.087154186114 -853.397183962948 -0.004761157059 -853.397509022818 -0.000325059871 -853.397560379098 -0.000051356280 -853.397570920587 -0.000010541489 -853.397452318699 0.000118601888 -853.397452188774 0.000000129926 -853.397452530204 -0.000000341430 -853.397452730049 -0.000000199846 -853.397452741578 -0.000000011529 -853.397452741933 -0.000000000356 -853.397452741967 -0.000000000033 -853.397452741975 -0.000000000008 -853.397452742 17 8.505189406038e+02 -4.192887381753e+03 1.393078074018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38364318e+00 1.14728033e+00 -4.53665683e-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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.012918237 -0.021751234 0.024447878 0.030955239 -0.018848919 -0.000572214 0.004554227 0.015888631 -0.000541128 -0.018394386 0.004794278 -0.025268032 -0.024087333 -0.068962576 0.012327787 0.055351842 0.032218130 0.034084128 0.002123173 0.004028792 0.004042898 -0.014193085 0.010016612 0.012450204 -0.009040875 0.007585544 -0.021002640 0.032872458 0.065098764 -0.007372063 -0.046334398 -0.032534016 -0.021996719 -0.007177057 -0.004275265 -0.009403878 0.004945343 -0.001976667 0.000831226 -0.009315526 0.007626973 0.004482818 -0.007836511 -0.002801482 -0.006451749 0.002147166 -0.005201319 -0.003079341 -0.005949933 -0.009603663 -0.009854854 0.004930367 0.011821114 0.008947735 -0.000673855 0.006384992 0.001797583 -0.005220914 -0.001424791 -0.004300630 0.001912376 0.001812457 0.002867284 -0.001700648 0.001559352 0.000794615 -0.003626797 -0.000266945 -0.002376943 -0.000096732 0.001179339 0.001128974 0.000937623 -0.002368102 0.004017061 0.068962576 0.018562825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.422350418001 -853.422383224724 -0.000032806723 -853.422382639991 0.000000584733 -853.422383575233 -0.000000935242 -853.422383624750 -0.000000049517 -853.422383653473 -0.000000028723 -853.422383654316 -0.000000000843 -853.422383654346 -0.000000000030 -853.422383654352 -0.000000000007 -853.422383654350 0.000000000003 -853.422383654 10 8.497347747153e+02 -4.158359689749e+03 1.376405007521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.838512 -18.830443 -18.795533 -18.785785 -18.775562 -18.773964 -14.021126 -10.062255 -10.050880 -10.014812 -9.988265 -9.986436 -9.958495 -9.946412 -9.940799 -9.935506 -1.046617 -1.035821 -0.973964 -0.969543 -0.953330 -0.937286 -0.888722 -0.755426 -0.736345 -0.712304 -0.659602 -0.605566 -0.599992 -0.572480 -0.545610 -0.514234 -0.482884 -0.478616 -0.464154 -0.461584 -0.455655 -0.437432 -0.428072 -0.418797 -0.411435 -0.396429 -0.384422 -0.379655 -0.375524 -0.362541 -0.355489 -0.342033 -0.307011 -0.303224 -0.299242 -0.295241 -0.277971 -0.269157 -0.257660 -0.253646 -0.245643 -0.232085 -0.226923 -0.084260 -0.079586 -0.069241 -0.054742 0.014816 0.028621 0.055509 0.064647 0.072810 0.093576 0.109389 0.113305 0.115322 0.116419 0.126480 0.135372 0.152876 0.156962 0.163420 0.170674 0.190490 0.202200 0.215123 0.221248 0.234462 0.241473 0.253150 0.255009 0.268895 0.286668 0.290510 0.308041 0.314328 0.316825 0.327386 0.333873 0.348372 0.353172 0.359261 0.362297 0.374794 0.385951 0.394596 0.396037 0.408615 0.417804 0.435744 0.445641 0.448981 0.473154 0.494259 0.498367 0.519769 0.533359 0.558673 0.570314 0.575436 0.585528 0.596861 0.608172 0.623908 0.634841 0.648717 0.658620 0.665482 0.690492 0.718576 0.749903 0.757442 0.766906 0.783029 0.803092 0.822952 0.827332 0.835918 0.860256 0.872165 0.879612 0.890733 0.900701 0.912492 0.935093 0.947558 0.955352 0.980938 1.016789 1.054937 1.066215 1.083334 1.096211 1.149866 1.163251 1.205337 1.249427 1.342744 1.389262 1.446115 1.557391 1.616439 1.666194 1.685084 1.731677 1.759773 22.288313 22.311397 22.441171 22.449453 22.515628 22.548618 22.598295 22.602290 22.695633 31.508275 41.425492 41.475791 41.499554 41.510583 41.516442 41.536830 29.115951 29.114638 29.117244 29.116613 29.118042 29.118099 22.045312 15.956604 15.956333 15.956793 15.957909 15.957490 15.956076 15.956380 15.954749 15.955475 2.504478 2.482297 2.609953 2.741397 2.662229 2.706781 1.964729 1.704012 1.771991 1.805060 1.829121 1.859116 1.632894 1.886009 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2.967836 2.945428 2.644742 2.733618 2.897265 2.804653 2.818595 2.814940 2.692604 2.730599 3.036484 2.720241 3.183410 3.312502 3.505740 4.872402 4.964847 5.134550 5.107904 5.033036 5.334921 57.406058 57.410270 57.406603 57.403738 57.399506 57.398122 57.379125 57.393106 57.384803 80.070187 105.854514 105.848046 105.848116 105.846314 105.844207 105.841915 8.497347747153D+02 PT4155.399S 2017-11-22T18:23:47.000+01:00 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 O O O O O O N C C C C C C C C C H H H H H H H H H -0.424549 -0.420283 -0.279236 -0.396154 -0.124366 -0.197313 -0.011549 -0.225359 -0.188297 0.172939 0.168604 0.200151 -0.327472 -0.143664 -0.180380 -0.330443 0.288663 0.288597 0.374449 0.374085 0.266302 0.246949 0.238706 0.249508 0.380113 0.00000 -18.77396 -14.02113 -10.06226 -10.05088 -10.01481 -9.98826 -9.98644 -9.95850 -9.94641 -9.94080 -9.93551 -1.04662 -1.03582 -0.97396 -0.96954 -0.95333 -0.93729 -0.88872 -0.75543 -0.73635 -0.71230 -0.65960 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0.10698 -0.48315 -0.29682 0.13122 -0.09389 0.14972 0.20214 -0.57161 -0.00557 0.15444 -0.11614 0.04074 -0.08588 -0.01758 0.00673 -0.05504 0.02677 0.01857 0.00959 -0.04725 -0.24293 -0.05525 -0.05833 0.02934 0.09488 -0.11065 0.31792 0.00283 0.42301 -0.81076 -0.84920 0.45585 0.12497 -0.42362 -0.04599 0.39719 -0.47631 0.68473 0.23187 0.19904 -1.17010 0.36390 -0.06426 -0.07299 -0.43839 -0.07834 -0.08926 -0.00923 -0.08221 -0.28941 0.24396 0.02157 -0.34378 -0.29647 -0.65512 -0.15301 0.27766 -0.03230 0.08267 0.15825 0.24704 0.00218 -0.31434 0.00243 -0.07232 -0.01290 -0.01759 0.00445 -0.02201 0.01011 -0.07430 0.04361 0.02750 -0.00932 0.00490 -0.00930 0.00213 -0.00131 -0.01213 -0.00032 -0.00055 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13233 0.85948 0.94554 0.91089 1.20575 1.04275 1.19706 0.45612 0.24934 0.43324 1.13233 0.85948 0.94480 0.91163 1.12189 0.98651 1.33660 0.35610 0.27089 0.52508 1.13235 0.85931 0.94576 0.90103 1.01963 1.19324 1.22414 0.21083 0.39016 0.42156 1.13235 0.85939 0.95366 0.88512 1.12565 1.06197 1.26411 0.33705 0.28064 0.50484 1.13256 0.85910 0.98264 0.85059 1.28117 1.05349 1.03414 0.39576 0.26013 0.32407 1.13256 0.85914 0.97829 0.85690 1.15081 1.19641 1.02333 0.29387 0.37497 0.36697 1.15973 0.83033 0.89041 0.73339 1.05812 0.98196 0.89583 0.08993 0.14134 0.19445 1.17441 0.81398 0.74400 0.59139 0.82007 0.93149 0.81495 0.05950 0.19652 0.04146 1.17440 0.81405 0.74663 0.56778 0.89983 0.75824 0.91002 0.11385 0.04033 0.12994 1.17467 0.81386 0.80873 0.24998 0.88752 0.78949 0.74758 0.08770 0.09369 0.13498 1.17466 0.81392 0.81220 0.22431 0.92018 0.79079 0.71670 0.11502 0.08882 0.16831 1.17441 0.81413 0.77979 0.29167 0.77486 0.89029 0.85500 -0.01919 0.11379 0.15340 1.17437 0.81416 0.75633 0.51920 0.91041 0.88732 0.82542 0.00562 0.19990 0.21438 1.17446 0.81419 0.76353 0.49562 0.92841 0.86976 0.79390 0.05246 0.09412 0.16228 1.17440 0.81419 0.75757 0.51459 0.94354 0.86110 0.80811 0.13076 0.01899 0.14809 1.17444 0.81421 0.77216 0.49344 0.85883 0.89894 0.81958 0.12910 0.17512 0.19426 0.50854 0.20242 0.50638 0.21621 0.47360 0.15343 0.47057 0.15511 0.50979 0.23004 0.51371 0.24019 0.51243 0.24990 0.51479 0.23340 0.46919 0.13594 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 O O O O O O N C C C C C C C C C H H H H H H H H H -0.432502 -0.445312 -0.298005 -0.404778 -0.173666 -0.233251 0.024513 -0.187780 -0.155070 0.211792 0.175095 0.171857 -0.307114 -0.148726 -0.171353 -0.330076 0.289044 0.277411 0.372973 0.374326 0.260170 0.246107 0.237663 0.251816 0.394865 0.00000 -1.09282231e+00 1.49708733e+00 -2.89709288e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7777 3.8052 -0.7364 4.7684 -67.7565 -87.3516 -96.3504 4.3104 -1.6796 1.6365 16.0630 -3.5321 -12.5309 4.3104 -1.6796 1.6365 -109.8538 -2.7541 0.4441 17.6971 51.8416 -12.9145 -8.0070 2.2745 7.0083 -27.4510 -4240.9638 -525.0109 -577.7289 289.9037 100.0943 36.6645 0.1860 58.9910 -12.6460 -717.6832 -944.4265 -169.6201 5.9899 13.2133 18.8623 0 -853.4223837 4.597E-9 4.114E-5 11.9424365,-2.6260282,-9.3164082,3.2047077,-1.2487205,1.2166664 C01 [X(C9H9N1O6)] -1.0928223 1.4970873 -0.2897093 @ 0.000058713 -0.000022152 0.000037071 0.000034361 -0.000008699 0.000027657 0.000097701 -0.000044895 0.000059544 -0.000019354 0.000073345 0.000011482 0.000007679 0.000005090 0.000013500 -0.000094081 0.000092664 0.000012597 0.000027754 0.000018076 0.000017105 -0.000051185 0.000015688 -0.000083470 0.000001093 0.000045980 0.000034307 -0.000044578 0.000035225 -0.000065882 0.000104272 -0.000193167 -0.000022778 -0.000071945 -0.000017239 -0.000015200 0.000002280 0.000009643 0.000006096 0.000009056 0.000000550 0.000000469 0.000008566 0.000000011 0.000003454 -0.000026026 0.000003836 -0.000017716 0.000001964 0.000002173 0.000002143 -0.000005797 0.000009825 -0.000014189 -0.000025135 -0.000029679 -0.000005636 -0.000026405 0.000005071 -0.000008939 0.000003881 -0.000005337 0.000002591 -0.000002104 -0.000002039 0.000000655 -0.000001672 0.000006348 0.000003176 0.000001234 0.000004810 0.000000390 0.000009727 -0.000005126 0.000001573 218.0993999999999 AuxInfo=1/0/N:14,15,13,16,12,9,8,11,10,7,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.2,14.1,15.1/rA:25OOOOO1O1N2CCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s1;s2s8;s3s5s8;s4s6s9;s3s7;s12;s13;s14;s7s15;s8;s9;s1;s2;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000216280 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H9NO6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.0993999999999 0 1 AuxInfo=1/0/N:14,15,13,16,12,9,8,11,10,7,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.2,14.1,15.1/rA:25OOOOO1O1N2CCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s1;s2s8;s3s5s8;s4s6s9;s3s7;s12;s13;s14;s7s15;s8;s9;s1;s2;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31567.inp" -scrdir="/scratch/" chk=000216280-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 000216280 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000134 0.000049 0.108932 0.034490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.103700e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.7975027905 178 420 178 59 59 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 0 218.0993999999999 AuxInfo=1/0/N:14,15,13,16,12,9,8,11,10,7,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.2,14.1,15.1/rA:25OOOOO1O1N2CCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s1;s2s8;s3s5s8;s4s6s9;s3s7;s12;s13;s14;s7s15;s8;s9;s1;s2;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.907980 0.000000 3.656661 3.701842 0.000000 3.548836 3.668897 4.538425 0.000000 2.791720 3.408558 2.357605 5.398542 0.000000 3.541410 2.732674 5.452707 2.329536 5.528152 0.000000 5.376725 4.469060 2.367056 6.462764 3.124636 6.864806 0.000000 1.445394 2.468586 2.404242 2.961937 2.464606 3.500043 4.317906 0.000000 2.485315 1.448280 3.030570 2.420506 3.435126 2.453212 4.482156 1.567782 0.000000 2.448605 2.955895 1.411844 4.334826 1.239981 4.811405 3.010734 1.532267 2.529627 0.000000 2.971096 2.435953 4.358829 1.385422 4.775688 1.251155 5.977362 2.534074 1.527847 3.877559 0.000000 4.890245 4.631190 1.431822 5.903411 2.852291 6.703022 1.344812 3.751885 4.250088 2.455355 5.663549 0.000000 5.848268 5.975015 2.430786 6.780116 3.847213 7.870388 2.447467 4.754685 5.440868 3.517915 6.755120 1.409803 0.000000 7.117859 7.005176 3.707819 8.098974 4.842710 9.085372 2.832820 6.056728 6.637187 4.723627 8.009281 2.405816 1.412525 0.000000 7.486298 6.905472 4.173057 8.552329 5.009538 9.230633 2.439758 6.448000 6.807693 5.047916 8.262130 2.742519 2.439463 1.415583 0.000000 6.684107 5.731668 3.610921 7.787359 4.239825 8.185398 1.364988 5.667448 5.829258 4.304444 7.318548 2.310812 2.781593 2.432329 1.413111 0.000000 2.065465 3.406547 2.556846 2.601141 3.221270 3.850878 4.803430 1.102195 2.186106 2.165726 2.731778 3.978191 4.732034 6.116764 6.717614 6.118834 0.000000 3.420843 2.096682 2.680915 2.659667 3.776495 3.170891 4.003412 2.188478 1.105905 2.727598 2.158542 3.778366 4.935347 6.075965 6.235966 5.300906 2.519769 0.000000 0.994288 2.775291 3.837941 4.361076 2.379219 3.958515 5.168621 1.990954 2.841213 2.464518 3.557091 4.879014 5.918766 7.079048 7.298965 6.415431 2.861282 3.776710 0.000000 3.146730 0.996881 4.634771 3.707150 4.191976 2.150503 5.455267 3.059143 1.996438 3.805852 2.334740 5.618732 6.949608 7.998415 7.893555 6.699595 3.931673 2.783627 3.027662 0.000000 5.795147 6.348813 2.650461 6.604188 4.166501 7.948386 3.417572 4.742011 5.605101 3.707424 6.774047 2.179125 1.092679 2.201491 3.448306 3.872871 4.486247 5.149554 6.010902 7.279786 0.000000 7.959449 8.037547 4.602247 8.891525 5.747956 10.024844 3.927416 6.923487 7.588707 5.632122 8.910544 3.408560 2.178039 1.094600 2.187201 3.433325 6.872421 7.018866 7.965177 9.026551 2.548159 0.000000 8.540534 7.876402 5.265899 9.619271 5.995544 10.255466 3.418203 7.527104 7.850742 6.112640 9.311219 3.835609 3.441229 2.192446 1.093822 2.178484 7.811289 7.262223 8.309602 8.854388 4.374480 2.541742 0.000000 7.244666 5.950637 4.454549 8.367296 4.812055 8.512004 2.088687 6.295595 6.277551 4.985502 7.762491 3.283863 3.875808 3.438446 2.192484 1.095027 6.866419 5.774589 6.875212 6.864586 4.966243 4.360735 2.532469 0.000000 4.202022 4.398264 5.527264 0.995055 6.299280 2.435729 7.450031 3.846861 3.293731 5.278698 1.967554 6.896525 7.749797 9.075294 9.542516 8.773472 3.467043 3.586577 5.028062 4.247179 7.530970 9.848476 10.607425 9.334772 0.000000 C9H9NO6 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 0 218.0993999999999 AuxInfo=1/0/N:14,15,13,16,12,9,8,11,10,7,2,1,4,6,5,3/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.2,14.1,15.1/rA:25OOOOO1O1N2CCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s1;s2s8;s3s5s8;s4s6s9;s3s7;s12;s13;s14;s7s15;s8;s9;s1;s2;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2636963 0.2349107 0.2344724 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= 6555 NPrTT= 34293 LenC2= 5766 LenP2D= 19233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.95D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -853.074943055213 -852.822619053536 0.252324001677 -853.275237435678 -0.452618382142 -853.244246529626 0.030990906052 -853.383972142767 -0.139725613141 -853.421630412582 -0.037658269815 -853.422117659018 -0.000487246436 -853.422317820605 -0.000200161587 -853.422378450375 -0.000060629770 -853.422379616811 -0.000001166435 -853.422376332360 0.000003284451 -853.422376235579 0.000000096781 -853.422376517695 -0.000000282116 -853.422376568837 -0.000000051142 -853.422376579490 -0.000000010652 -853.422376581817 -0.000000002327 -853.422376581838 -0.000000000022 -853.422376581863 -0.000000000024 -853.422376582 18 8.497348524220e+02 -4.158359782405e+03 1.376405050611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781531. 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= 15931 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= 9.00D-15 1.28D-09 XBig12= 2.40D+02 6.09D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.00D-15 1.28D-09 XBig12= 1.11D+02 1.94D+00. 75 vectors produced by pass 2 Test12= 9.00D-15 1.28D-09 XBig12= 3.79D-01 6.47D-02. 75 vectors produced by pass 3 Test12= 9.00D-15 1.28D-09 XBig12= 2.53D-04 1.38D-03. 66 vectors produced by pass 4 Test12= 9.00D-15 1.28D-09 XBig12= 4.42D-08 1.75D-05. 11 vectors produced by pass 5 Test12= 9.00D-15 1.28D-09 XBig12= 4.92D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.28D-09 XBig12= 9.76D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 380 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.604 0.145 115.580 5.900 3.065 78.655 266.881 -8.437 247.881 10.388 2.113 135.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1132.600S 2017-11-22T18:28:43.000+01:00 -18.83851 -18.83045 -18.79553 -18.78579 -18.77556 -18.77396 -14.02112 -10.06225 -10.05089 -10.01481 -9.98827 -9.98644 -9.95849 -9.94641 -9.94079 -9.93550 -1.04662 -1.03582 -0.97396 -0.96954 -0.95333 -0.93729 -0.88872 -0.75542 -0.73635 -0.71230 -0.65960 -0.60556 -0.59999 -0.57248 -0.54561 -0.51424 -0.48288 -0.47861 -0.46415 -0.46158 -0.45565 -0.43743 -0.42807 -0.41880 -0.41144 -0.39643 -0.38442 -0.37965 -0.37552 -0.36254 -0.35549 -0.34203 -0.30701 -0.30322 -0.29924 -0.29524 -0.27797 -0.26916 -0.25766 -0.25365 -0.24564 -0.23208 -0.22692 -0.08426 -0.07958 -0.06924 -0.05474 0.01481 0.02862 0.05551 0.06465 0.07281 0.09358 0.10939 0.11331 0.11532 0.11642 0.12647 0.13537 0.15288 0.15696 0.16343 0.17067 0.19050 0.20221 0.21512 0.22126 0.23448 0.24148 0.25321 0.25504 0.26891 0.28668 0.29047 0.30804 0.31432 0.31682 0.32738 0.33389 0.34841 0.35315 0.35930 0.36229 0.37478 0.38597 0.39461 0.39606 0.40862 0.41780 0.43573 0.44563 0.44898 0.47318 0.49425 0.49836 0.51975 0.53335 0.55867 0.57033 0.57543 0.58552 0.59686 0.60816 0.62393 0.63489 0.64866 0.65861 0.66548 0.69049 0.71859 0.74989 0.75745 0.76689 0.78303 0.80309 0.82296 0.82734 0.83591 0.86028 0.87217 0.87962 0.89072 0.90070 0.91251 0.93510 0.94756 0.95537 0.98099 1.01680 1.05495 1.06622 1.08336 1.09622 1.14988 1.16327 1.20535 1.24943 1.34273 1.38927 1.44611 1.55740 1.61643 1.66618 1.68508 1.73168 1.75977 22.28832 22.31140 22.44118 22.44945 22.51563 22.54861 22.59829 22.60230 22.69564 31.50828 41.42549 41.47579 41.49955 41.51058 41.51644 41.53683 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 O O O O O O N C C C C C C C C C H H H H H H H H H -0.432505 -0.445351 -0.297956 -0.404755 -0.173620 -0.233283 0.024534 -0.187896 -0.154837 0.211640 0.175082 0.171798 -0.307256 -0.148697 -0.171407 -0.329885 0.289080 0.277385 0.372980 0.374313 0.260190 0.246104 0.237660 0.251830 0.394851 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 O O O O O O N C C C C C C C C C -0.059526 -0.071038 -0.297956 -0.009904 -0.173620 -0.233283 0.024534 0.101184 0.122547 0.211640 0.175082 0.171798 -0.047066 0.097407 0.066253 -0.078055 0.00000 -1.10291653e+00 1.31428360e+00 -7.58522347e-01 1.68604493e+02 1.45067790e-01 1.15580228e+02 5.90001812e+00 3.06527697e+00 7.86546833e+01 -5.9035 -2.3607 -0.0009 -0.0008 -0.0007 4.5272 13.7761 24.2841 35.4660 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 13.4004 24.1174 35.4096 53.7923 73.9762 85.7538 125.1335 153.6773 164.9003 220.9445 235.0193 279.5184 327.3857 331.5373 396.3405 413.9311 426.9825 445.7910 492.9818 514.3954 549.1105 587.7623 614.4178 628.4525 636.3023 701.0607 742.6983 774.1105 789.9874 807.6690 849.7228 863.2424 892.6220 954.1675 955.9676 957.5306 997.9553 1012.6148 1029.6131 1036.1798 1080.0300 1084.9366 1107.2228 1158.6452 1185.7803 1209.1342 1236.1538 1266.7244 1287.8083 1291.5397 1310.2823 1330.0398 1373.5820 1390.6541 1414.7458 1437.3811 1568.0387 1575.1790 1650.8867 1677.9017 3030.2815 3076.7831 3144.2504 3154.2170 3174.7263 3186.4355 3471.3866 3523.1736 3523.5749 6.0947 5.5861 6.7658 6.4684 8.7605 6.3726 6.2971 6.8176 1.8518 5.6704 5.1431 3.8884 5.2967 4.1534 5.9670 3.5448 1.3430 3.6549 3.4561 2.8269 5.6041 5.8440 4.8191 2.5575 3.4998 5.4136 2.0300 5.8254 2.4640 4.5333 5.2464 4.8083 1.3248 2.7781 5.2310 1.6741 1.3419 4.7931 3.5622 2.5496 2.5095 1.6567 3.4535 1.0931 2.9088 1.3316 1.2401 1.4975 1.5007 1.7864 1.4073 8.0081 1.2756 1.5628 2.1370 2.0145 6.0833 6.2086 9.2753 11.7364 1.0839 1.0853 1.0879 1.0913 1.0963 1.1006 1.0653 1.0644 1.0650 0.0006 0.0019 0.0050 0.0110 0.0282 0.0276 0.0581 0.0949 0.0297 0.1631 0.1674 0.1790 0.3345 0.2690 0.5523 0.3578 0.1443 0.4279 0.4949 0.4407 0.9956 1.1895 1.0719 0.5951 0.8349 1.5677 0.6597 2.0567 0.9060 1.7423 2.2318 2.1111 0.6219 1.4902 2.8166 0.9044 0.7874 2.8957 2.2249 1.6129 1.7247 1.1490 2.4945 0.8646 2.4097 1.1470 1.1165 1.4157 1.4664 1.7556 1.4235 8.3466 1.4180 1.7807 2.5200 2.4522 8.8126 9.0761 14.8940 19.4679 5.8639 6.0535 6.3367 6.3969 6.5100 6.5838 7.5636 7.7845 7.7904 11.1137 5.2819 1.6121 19.6897 7.2380 2.0145 8.0765 3.0355 106.5585 13.2604 21.4452 36.3166 19.3306 69.2983 10.3501 4.0308 42.8815 20.9784 8.8677 28.0476 41.1512 19.7648 14.5288 72.6848 58.9395 6.1154 26.0982 9.1382 43.4384 47.9976 17.2050 13.8947 0.6443 34.7342 3.7026 7.9929 0.1645 215.0807 211.7206 115.2898 198.0490 4.9541 377.4824 5.0811 223.5510 59.5375 16.5988 31.4853 2.8801 84.6010 20.0762 4.1347 13.7879 24.6238 32.6116 83.0475 47.3340 42.6850 231.6495 176.2680 11.9351 9.0067 4.6230 10.2851 20.5727 5.4590 54.2286 54.1696 12.0354 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.01 0.06 0.06 0.18 -0.10 0.32 0.01 0.02 0.02 -0.18 -0.02 -0.13 -0.05 -0.04 -0.01 0.00 0.06 -0.15 0.03 0.07 -0.16 -0.01 -0.03 0.04 0.01 -0.11 0.09 -0.01 -0.03 0.03 -0.05 -0.01 -0.06 0.02 0.03 -0.01 0.00 -0.02 0.13 0.00 0.00 0.10 0.02 0.05 -0.06 0.03 0.08 -0.19 -0.01 -0.04 -0.02 -0.06 -0.28 0.08 0.30 -0.13 -0.16 0.22 -0.02 -0.02 -0.01 -0.05 0.25 0.00 -0.04 0.20 0.02 0.05 -0.09 0.04 0.12 -0.31 -0.22 0.05 -0.26 -0.05 0.12 -0.04 -0.04 0.02 -0.02 -0.01 0.01 -0.12 0.14 -0.07 0.00 0.00 0.07 -0.08 0.05 -0.08 0.19 -0.02 0.04 -0.20 -0.01 0.07 -0.08 0.04 0.01 -0.03 -0.01 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