Gaussian 09 GINC-KIMIK2080 CBGUSER 000253577 EM64L-G09RevD.01 12-Feb-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 132.1177 0 1 AuxInfo=1/0/N:11,10,1,3,2,9,8,6,7,5,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:25CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s6;s5;s7s8;s7;s10;s1;s1;s2;s2;s3;s3;s6;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17049.inp" -scrdir="/scratch/" chk=000253577.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253577 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 10 11 11 11 2 3 12 13 4 14 15 5 16 17 5 6 8 7 18 9 10 9 19 20 11 21 22 23 24 25 1.5503 1.5507 1.1017 1.1017 1.5031 1.1044 1.1044 1.5025 1.1043 1.1043 1.4176 1.3859 1.3866 1.4115 1.0858 1.399 1.5066 1.4055 1.0866 1.0876 1.5287 1.1092 1.1092 1.0968 1.095 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 12 1 1 1 4 4 14 1 1 1 5 5 16 2 2 5 3 3 4 4 4 7 6 6 9 5 5 9 7 7 8 7 7 7 11 11 21 10 10 10 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 12 13 12 13 13 4 14 15 14 15 15 5 16 17 16 17 17 5 6 6 4 8 8 7 18 18 9 10 10 9 19 19 8 20 20 11 21 22 21 22 22 23 24 25 24 25 25 107.3952 110.6995 110.697 110.7007 110.6983 106.6883 105.2233 111.3876 111.3881 111.2319 111.2247 106.483 105.1967 111.3458 111.3433 111.2558 111.2584 106.5369 111.0548 128.0622 120.883 111.13 128.4563 120.4137 118.7679 120.9816 120.2503 120.1904 119.6108 120.1977 118.8358 121.0554 120.1088 120.9089 119.9199 119.171 111.0261 110.3112 110.4326 109.8716 109.8271 105.2165 111.3077 111.3122 111.3316 107.7848 107.1079 107.7979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 3 3 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 1 1 14 14 15 15 1 1 16 16 17 17 2 2 6 6 2 2 5 5 3 3 4 4 4 4 18 18 6 6 10 10 6 6 6 9 9 9 5 5 19 19 7 7 7 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 4 14 15 4 14 15 4 14 15 5 16 17 5 16 17 5 16 17 5 6 5 6 5 6 4 8 4 8 4 8 3 8 3 8 7 18 7 18 9 19 9 19 9 10 9 10 8 20 8 20 11 21 22 11 21 22 7 20 7 20 23 24 25 23 24 25 23 24 25 -0.039 -120.6795 120.5931 -120.9942 118.3653 -0.3621 120.9119 0.2713 -118.4561 0.0144 -120.6157 120.6462 120.9688 0.3388 -118.3994 -120.9356 118.4343 -0.3038 0.0517 -179.9337 120.7946 -59.1908 -120.6877 59.3269 0.0179 -179.9536 120.7071 -59.2644 -120.6698 59.3586 -0.0449 179.9293 179.9417 -0.0841 179.935 -0.2344 -0.0491 179.7815 -179.9547 0.0544 0.0761 -179.9148 0.1886 179.8093 -179.6432 -0.0226 -0.1992 179.6543 -179.8176 0.0359 -88.1667 33.8779 149.7619 91.4539 -146.5015 -30.6175 0.0647 -179.7899 -179.9443 0.2011 -59.7956 179.9338 59.6303 177.9042 57.6336 -62.67 62.6276 -57.643 -177.9465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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= 4465 NPrTT= 22428 LenC2= 4275 LenP2D= 15059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.77D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00387 0.00676 0.01015 0.01330 0.01494 0.01592 0.02031 0.02058 0.02117 0.02152 0.02159 0.03076 0.03242 0.04126 0.04724 0.05065 0.05276 0.05511 0.05572 0.05721 0.05811 0.07414 0.07502 0.08332 0.08404 0.09331 0.09660 0.11222 0.12842 0.15022 0.16000 0.16000 0.16000 0.16005 0.16295 0.21665 0.22101 0.22406 0.23621 0.24303 0.24758 0.25001 0.26830 0.27295 0.29045 0.30873 0.31733 0.32540 0.32684 0.32947 0.33203 0.33207 0.33209 0.33344 0.33500 0.33521 0.34045 0.34262 0.34325 0.35082 0.35228 0.35400 0.36994 0.40911 0.41494 0.44487 0.46620 0.49063 RFO step: Lambda=-9.66572072D-06. 1 2 3 0.00224584 0.00000451 0.00000000 0.00000379 0.00000121 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.96493 2.96542 2.08656 2.08656 2.87605 2.09258 2.09265 2.87530 2.09253 2.09248 2.68075 2.66418 2.66521 2.68626 2.07542 2.68175 2.88018 2.67697 2.07314 2.07417 2.93128 2.09317 2.09263 2.08941 2.09045 2.08954 1.87277 1.93237 1.93193 1.93223 1.93196 1.86345 1.83309 1.94738 1.94705 1.94205 1.94171 1.85470 1.83138 1.94742 1.94678 1.94277 1.94250 1.85514 1.94209 2.23833 2.10276 1.94544 2.24517 2.09257 2.09886 2.10140 2.08291 2.07170 2.10422 2.10686 2.08445 2.10574 2.09299 2.11604 2.08029 2.08685 1.96384 1.91624 1.91600 1.90174 1.90303 1.85999 1.93557 1.93997 1.93553 1.88721 1.87664 1.88667 0.00157 -2.10454 2.10708 -2.10883 2.06825 -0.00331 2.11138 0.00527 -2.06629 -0.00132 -2.10726 2.10395 2.10916 0.00323 -2.06875 -2.11111 2.06614 -0.00584 -0.00127 -3.13723 2.10835 -1.02761 -2.11030 1.03693 0.00057 3.13712 2.10958 -1.03706 -2.10753 1.02902 0.00045 -3.13660 3.13691 -0.00014 3.13706 -0.00114 0.00155 -3.13664 -3.13670 -0.00038 -0.00052 3.13579 -0.00226 3.10860 3.13596 -0.03636 0.00162 -3.13511 -3.10920 0.03726 -1.51807 0.60315 2.64240 1.59217 -2.56979 -0.53054 -0.00023 3.13648 -3.13659 0.00013 -1.04171 3.14143 1.04209 3.11201 1.01197 -1.08737 1.08836 -1.01168 -3.11102 0.00007 -0.00006 -0.00009 -0.00008 -0.00007 -0.00014 -0.00013 0.00003 -0.00012 -0.00011 -0.00103 0.00032 0.00036 -0.00087 -0.00007 0.00061 -0.00019 -0.00097 -0.00015 -0.00007 0.00041 -0.00016 -0.00014 -0.00025 -0.00015 -0.00024 -0.00014 0.00004 0.00005 0.00002 0.00002 0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00007 -0.00011 -0.00003 -0.00001 0.00005 0.00004 0.00005 0.00010 -0.00018 0.00008 0.00020 -0.00016 -0.00004 0.00008 -0.00020 0.00012 -0.00022 0.00039 -0.00018 -0.00001 -0.00015 0.00016 0.00010 -0.00022 0.00012 0.00001 0.00007 0.00007 -0.00014 -0.00013 0.00012 -0.00009 -0.00022 -0.00010 0.00016 0.00011 0.00016 0.00000 0.00004 -0.00002 0.00004 0.00008 0.00002 -0.00004 0.00000 -0.00006 0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00006 0.00002 0.00004 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00004 0.00000 -0.00001 -0.00007 -0.00008 0.00006 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00009 0.00014 0.00001 -0.00011 0.00012 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00014 0.00001 0.00002 -0.00015 0.00004 0.00005 -0.00028 0.00004 0.00002 -0.00120 -0.00010 0.00059 -0.00139 0.00058 0.00110 -0.00163 -0.00197 0.00021 0.00023 0.00024 -0.00011 -0.00015 0.00019 -0.00004 0.00017 0.00085 -0.00064 -0.00062 -0.00055 -0.00050 0.00141 -0.00109 0.00002 -0.00012 0.00006 0.00009 0.00103 -0.00083 0.00006 0.00001 -0.00005 -0.00022 0.00101 0.00077 -0.00071 -0.00007 0.00031 -0.00064 0.00033 -0.00002 -0.00041 0.00042 -0.00003 0.00020 -0.00016 -0.00035 0.00018 0.00017 0.00014 -0.00005 -0.00009 -0.00068 -0.00050 -0.00098 -0.00032 -0.00027 0.00297 -0.00011 -0.00246 -0.00030 0.00101 0.00106 0.00098 0.00030 0.00089 -0.00034 0.00082 0.00141 0.00018 -0.00014 0.00045 -0.00078 -0.00018 0.00037 -0.00095 -0.00075 -0.00020 -0.00152 0.00034 0.00089 -0.00043 -0.00033 -0.00007 -0.00095 -0.00069 0.00044 0.00070 -0.00002 -0.00077 -0.00050 -0.00124 0.00059 -0.00015 0.00023 0.00090 -0.00001 0.00066 -0.00028 0.00067 -0.00001 0.00095 -0.00011 0.00000 -0.00091 -0.00079 -0.00037 -0.00027 -0.00132 -0.00122 0.00012 0.00135 0.00001 0.00124 0.00080 -0.00042 0.00232 0.00091 -0.00032 0.00243 0.00053 -0.00071 0.00041 -0.00083 -0.00009 0.00036 0.00097 0.00122 0.00168 0.00229 -0.00200 -0.00155 -0.00093 0.00084 0.00008 -0.00030 -0.00030 -0.00003 -0.00051 -0.00050 0.00049 -0.00045 -0.00038 -0.00235 0.00120 0.00079 -0.00135 -0.00054 0.00115 0.00066 -0.00113 -0.00057 -0.00030 0.00187 -0.00057 -0.00047 -0.00097 -0.00039 -0.00091 -0.00099 0.00026 0.00062 -0.00014 0.00007 0.00020 0.00054 -0.00041 -0.00032 -0.00050 -0.00004 0.00070 0.00001 -0.00084 -0.00038 0.00023 0.00033 0.00061 -0.00024 -0.00018 0.00042 0.00068 -0.00014 -0.00054 0.00057 -0.00120 0.00063 -0.00121 0.00193 -0.00076 0.00021 -0.00137 0.00115 0.00055 -0.00167 0.00112 0.00027 0.00114 0.00148 -0.00166 -0.00154 0.00028 -0.00066 0.00002 -0.00059 0.00050 0.00030 0.00049 0.00079 0.00130 0.00090 0.00143 0.00193 0.00154 0.00063 0.00113 0.00073 -0.00080 -0.00063 -0.00060 -0.00119 -0.00102 -0.00099 -0.00098 -0.00081 -0.00078 -0.00050 -0.00044 -0.00094 -0.00088 -0.00042 -0.00036 0.00052 0.00039 -0.00035 -0.00048 0.00079 0.00066 -0.00001 0.00010 -0.00007 0.00004 -0.00014 -0.00025 -0.00007 -0.00019 0.00046 0.00015 0.00033 0.00002 -0.00026 -0.00155 -0.00015 -0.00144 0.00064 -0.00037 0.00188 0.00087 0.00286 0.00173 0.00360 0.00154 0.00041 0.00228 -0.00067 0.00033 -0.00036 0.00064 0.00049 0.00029 0.00005 0.00003 -0.00017 -0.00041 0.00146 0.00126 0.00102 0.00076 0.00022 -0.00029 -0.00028 -0.00017 -0.00047 -0.00045 0.00020 -0.00041 -0.00036 -0.00355 0.00110 0.00139 -0.00275 0.00004 0.00225 -0.00097 -0.00311 -0.00036 -0.00007 0.00211 -0.00068 -0.00062 -0.00078 -0.00044 -0.00074 -0.00014 -0.00038 0.00000 -0.00069 -0.00042 0.00162 -0.00056 -0.00040 -0.00044 -0.00044 0.00005 0.00173 -0.00083 -0.00078 -0.00037 0.00018 0.00011 0.00162 0.00054 -0.00089 0.00035 0.00099 -0.00078 -0.00022 0.00055 -0.00161 0.00105 -0.00124 0.00212 -0.00092 -0.00013 -0.00119 0.00132 0.00068 -0.00171 0.00103 -0.00042 0.00064 0.00049 -0.00198 -0.00182 0.00325 -0.00077 -0.00244 -0.00089 0.00150 0.00137 0.00146 0.00109 0.00219 0.00056 0.00225 0.00334 0.00172 0.00049 0.00158 -0.00004 -0.00098 -0.00026 -0.00155 -0.00194 -0.00122 -0.00251 -0.00064 0.00008 -0.00121 -0.00082 -0.00051 -0.00189 -0.00158 0.00002 0.00034 0.00050 -0.00037 -0.00085 -0.00172 0.00138 0.00051 0.00021 0.00099 -0.00008 0.00070 -0.00042 0.00042 -0.00008 0.00076 0.00034 0.00015 -0.00058 -0.00077 -0.00063 -0.00182 -0.00147 -0.00266 0.00075 0.00098 0.00188 0.00211 0.00366 0.00130 0.00592 0.00245 0.00009 0.00471 -0.00015 -0.00038 0.00005 -0.00019 0.00040 0.00065 0.00102 0.00125 0.00150 0.00188 -0.00053 -0.00028 0.00009 2.96568 2.96565 2.08627 2.08628 2.87587 2.09211 2.09219 2.87551 2.09212 2.09212 2.67720 2.66528 2.66660 2.68351 2.07546 2.68400 2.87922 2.67386 2.07277 2.07410 2.93339 2.09249 2.09201 2.08863 2.09001 2.08880 1.87263 1.93199 1.93193 1.93154 1.93154 1.86506 1.83253 1.94698 1.94661 1.94161 1.94176 1.85643 1.83055 1.94664 1.94642 1.94294 1.94261 1.85677 1.94263 2.23744 2.10311 1.94643 2.24439 2.09235 2.09942 2.09980 2.08397 2.07046 2.10634 2.10594 2.08432 2.10455 2.09430 2.11672 2.07858 2.08788 1.96342 1.91689 1.91650 1.89976 1.90122 1.86324 1.93479 1.93753 1.93464 1.88871 1.87801 1.88814 0.00266 -2.10235 2.10764 -2.10658 2.07159 -0.00160 2.11186 0.00685 -2.06634 -0.00230 -2.10751 2.10240 2.10722 0.00201 -2.07126 -2.11175 2.06622 -0.00705 -0.00209 -3.13774 2.10646 -1.02918 -2.11028 1.03726 0.00107 3.13675 2.10873 -1.03878 -2.10615 1.02953 0.00066 -3.13560 3.13683 0.00057 3.13663 -0.00071 0.00147 -3.13588 -3.13635 -0.00023 -0.00111 3.13502 -0.00290 3.10678 3.13449 -0.03902 0.00237 -3.13413 -3.10732 0.03936 -1.51441 0.60446 2.64832 1.59462 -2.56970 -0.52584 -0.00038 3.13610 -3.13654 -0.00006 -1.04132 -3.14111 1.04312 3.11326 1.01347 -1.08549 1.08783 -1.01197 -3.11093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001030 0.000183 0.009244 0.002245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.112158e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 10 11 11 11 2 3 12 13 4 14 15 5 16 17 5 6 8 7 18 9 10 9 19 20 11 21 22 23 24 25 1.569 1.5692 1.1042 1.1042 1.5219 1.1073 1.1074 1.5215 1.1073 1.1073 1.4186 1.4098 1.4104 1.4215 1.0983 1.4191 1.5241 1.4166 1.0971 1.0976 1.5512 1.1077 1.1074 1.1057 1.1062 1.1057 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 12 1 1 1 4 4 14 1 1 1 5 5 16 2 2 5 3 3 4 4 4 7 6 6 9 5 5 9 7 7 8 7 7 7 11 11 21 10 10 10 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 12 13 12 13 13 4 14 15 14 15 15 5 16 17 16 17 17 5 6 6 4 8 8 7 18 18 9 10 10 9 19 19 8 20 20 11 21 22 21 22 22 23 24 25 24 25 25 107.3021 110.7168 110.6917 110.7086 110.6933 106.7677 105.0285 111.5765 111.5575 111.2714 111.2517 106.2663 104.9304 111.5791 111.5425 111.3123 111.2971 106.2919 111.2736 128.2466 120.4791 111.4654 128.6386 119.8953 120.256 120.4015 119.3422 118.6995 120.5627 120.7141 119.4302 120.6499 119.9193 121.2399 119.1919 119.5676 112.52 109.7926 109.779 108.9616 109.0358 106.5698 110.8998 111.1523 110.8976 108.129 107.5238 108.0983 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 3 3 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 1 1 14 14 15 15 1 1 16 16 17 17 2 2 6 6 2 2 5 5 3 3 4 4 4 4 18 18 6 6 10 10 6 6 6 9 9 9 5 5 19 19 7 7 7 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 4 14 15 4 14 15 4 14 15 5 16 17 5 16 17 5 16 17 5 6 5 6 5 6 4 8 4 8 4 8 3 8 3 8 7 18 7 18 9 19 9 19 9 10 9 10 8 20 8 20 11 21 22 11 21 22 7 20 7 20 23 24 25 23 24 25 23 24 0.0897 -120.5815 120.7268 -120.827 118.5018 -0.1898 120.9729 0.3018 -118.3899 -0.0757 -120.7369 120.5474 120.8462 0.185 -118.5308 -120.9579 118.3809 -0.3348 -0.0726 -179.7498 120.7997 -58.8776 -120.9113 59.4115 0.0327 179.7435 120.87 -59.4191 -120.7525 58.9583 0.0257 -179.7137 179.7316 -0.0078 179.74 -0.0651 0.089 -179.7161 -179.7194 -0.022 -0.0298 179.6676 -0.1297 178.1096 179.6774 -2.0833 0.0927 -179.6287 -178.1439 2.1347 -86.9791 34.5582 151.3984 91.2245 -147.2382 -30.398 -0.0134 179.707 -179.7131 0.0073 -59.6858 -180.0093 59.7075 178.305 57.9815 -62.3018 62.3584 -57.9651 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 132.1177 AuxInfo=1/0/N:11,10,1,3,2,9,8,6,7,5,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:25CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s6;s5;s7s8;s7;s10;s1;s1;s2;s2;s3;s3;s6;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.550347 0.000000 1.550742 2.499178 0.000000 2.426246 1.503096 2.408822 0.000000 2.425640 2.408263 1.502470 1.417555 0.000000 3.786370 2.597840 3.720828 1.385938 2.438674 0.000000 4.780358 3.848623 4.282483 2.407547 2.792950 1.411546 0.000000 3.787925 3.718211 2.602151 2.433527 1.386558 2.830875 2.439861 0.000000 4.774046 4.272670 3.845872 2.782086 2.403734 2.436360 1.399018 1.405534 0.000000 6.206570 5.118933 5.787716 3.787267 4.299527 2.522678 1.506608 3.818113 2.519420 0.000000 6.870756 5.769456 6.490526 4.527284 5.051207 3.317585 2.501860 4.578083 3.346097 1.528653 0.000000 1.101652 2.196500 2.196865 3.186600 3.185848 4.491354 5.503924 4.492835 5.497338 6.904666 7.377807 0.000000 1.101660 2.196475 2.196840 3.186005 3.185599 4.490272 5.502353 4.492931 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.17429 0.81425 0.72435 0.61684 0.89222 0.84090 0.92713 0.14970 0.06647 0.24437 1.17424 0.81419 0.72359 0.64498 0.85625 0.90646 0.92502 0.10842 0.16716 0.24466 1.17424 0.81419 0.72377 0.63922 0.87443 0.88651 0.92574 0.12096 0.14750 0.24693 1.17439 0.81378 0.75891 0.39110 0.92686 0.90531 0.76547 -0.07357 -0.12751 0.20249 1.17438 0.81383 0.75788 0.39486 0.90537 0.92128 0.77462 -0.06353 -0.13787 0.20167 1.17431 0.81394 0.74731 0.55107 0.92721 0.93394 0.78612 0.13562 0.25825 0.25478 1.17438 0.81398 0.75854 0.36246 0.90925 0.92107 0.76309 -0.17026 -0.25808 0.18501 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AuxInfo=1/0/N:11,10,1,3,2,9,8,6,7,5,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:25CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s6;s5;s7s8;s7;s10;s1;s1;s2;s2;s3;s3;s6;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.568972 0.000000 1.569235 2.527581 0.000000 2.452819 1.521939 2.430480 0.000000 2.451109 2.428040 1.521545 1.418593 0.000000 3.837457 2.638263 3.763096 1.409822 2.455374 0.000000 4.857742 3.909672 4.355186 2.455167 2.845618 1.421508 0.000000 3.837935 3.758105 2.642748 2.448663 1.410368 2.836650 2.470994 0.000000 4.837178 4.324443 3.899931 2.813481 2.441160 2.443778 1.419119 1.416590 0.000000 6.300348 5.196062 5.877484 3.853546 4.369358 2.558703 1.524128 3.867104 2.558575 0.000000 6.982548 5.864611 6.601161 4.615355 5.144248 3.382019 2.557356 4.656013 3.420433 1.551167 0.000000 1.104158 2.215063 2.215191 3.213296 3.211812 4.543571 5.581515 4.544810 5.562005 6.994133 7.484482 0.000000 1.104162 2.214746 2.214999 3.214096 3.212462 4.542409 5.579653 4.543491 5.559770 7.002400 7.826951 1.772507 0.000000 2.228390 1.107347 3.292819 2.182964 3.186675 2.988243 4.311225 4.440251 4.879177 5.465282 6.291311 2.956963 2.366343 0.000000 2.228175 1.107381 3.293689 2.182743 3.187220 2.991008 4.314945 4.443059 4.883233 5.455907 5.861114 2.366462 2.955898 1.771854 0.000000 2.228634 3.293897 1.107319 3.189594 2.183109 4.448801 4.915764 2.997912 4.311266 6.413443 6.941379 2.366941 2.956259 4.198128 3.807138 0.000000 2.228154 3.292200 1.107295 3.188671 2.182900 4.445695 4.911892 2.995042 4.307072 6.420603 7.307450 2.956840 2.366007 3.803818 4.197463 1.772059 0.000000 4.365410 2.918317 4.611821 2.181949 3.452263 1.098265 2.181036 3.934907 3.438777 2.757924 3.435064 4.998199 4.995554 3.012512 3.017438 5.321002 5.316481 0.000000 4.373582 4.611839 2.929935 3.448083 2.184084 3.933653 3.460127 1.097057 2.181867 4.739505 5.468211 5.008162 5.004934 5.315727 5.320241 3.033005 3.027563 5.031897 0.000000 5.871621 5.420877 4.810038 3.911075 3.434311 3.437520 2.176708 2.178519 1.097603 2.755823 3.500679 6.578973 6.574810 5.959673 5.965846 5.116426 5.109957 4.343851 2.505394 0.000000 6.519378 5.253344 6.318937 4.096100 4.868751 2.712596 2.166376 4.597481 3.405707 1.107658 2.179358 7.252597 7.120900 5.312138 5.488326 6.978179 6.839226 2.516522 5.542404 3.722691 0.000000 6.985512 6.010173 6.378745 4.591597 4.863494 3.420069 2.165986 4.092886 2.695347 1.107371 2.180111 7.743143 7.634261 6.255841 6.389546 6.906755 6.782776 3.747944 4.789558 2.481332 1.775607 0.000000 7.082693 6.155347 6.510309 4.834907 5.090086 3.808664 2.824654 4.414379 3.242359 2.202787 1.105667 7.521169 7.993227 6.734171 6.168028 6.694547 7.219144 4.112044 5.067452 3.131076 3.105287 2.545715 0.000000 8.036940 6.859204 7.683237 5.644061 6.212253 4.344299 3.517561 5.678710 4.374325 2.206403 1.106217 8.550562 8.852194 7.202566 6.829711 8.043320 8.361332 4.244782 6.454518 4.297842 2.520522 2.521429 1.790914 0.000000 6.621176 5.415196 6.451368 4.364779 5.095033 3.185417 2.824818 4.887806 3.855581 2.202812 1.105736 7.012844 7.501951 5.863427 5.224292 6.768631 7.272199 3.026416 5.787178 4.187948 2.544367 3.105763 1.783646 1.790623 0.000000 2.5846093 0.6576322 0.5568067 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= 136 136 137 137 137 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 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= 4465 NPrTT= 22428 LenC2= 4262 LenP2D= 14976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.24D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -426.737716211624 -426.822518412759 -0.084802201135 -426.974542552297 -0.152024139538 -426.974188282932 0.000354269365 -426.976293162481 -0.002104879548 -426.976428526986 -0.000135364506 -426.976445903798 -0.000017376812 -426.976410892723 0.000035011075 -426.976410992995 -0.000000100272 -426.976411014912 -0.000000021917 -426.976411047437 -0.000000032525 -426.976411051456 -0.000000004019 -426.976411051661 -0.000000000205 -426.976411051686 -0.000000000025 -426.976411052 14 4.250935278888e+02 -2.151274570431e+03 7.188515350042e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35262464e-01 -1.11923524e-01 3.54432356e-02 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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009122926 -0.002628932 0.000739368 -0.002000950 -0.008828024 -0.000587627 -0.006782203 0.006788990 0.001037972 -0.011128926 0.005429422 0.002313157 -0.005980704 -0.011381449 -0.000263291 0.006781300 0.003114024 0.000116746 0.008789083 -0.008030986 -0.007043245 0.005871377 0.008306921 0.000770756 -0.001562971 0.008085586 0.001273611 0.004986041 0.000326795 -0.009942364 0.005398387 -0.001732168 0.004671660 -0.001267000 -0.000426457 0.001055762 -0.001440738 -0.000294820 -0.000832575 0.000119775 -0.001749573 -0.001087150 0.000317321 -0.001877533 0.000817769 -0.000758613 0.001624473 0.001123412 -0.000973442 0.001747886 -0.000718429 0.002744573 -0.007072628 -0.001426723 -0.002104191 0.006476908 0.000549276 0.005551790 0.003610119 -0.001009526 -0.000575419 -0.000412311 0.001908900 -0.000524100 0.000343370 0.001994299 -0.000635756 0.004863981 0.002774903 0.007259385 -0.001865134 -0.000396406 -0.002961095 -0.004418458 0.002159743 0.011381449 0.004461027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -426.980139785708 -426.980175991603 -0.000036205895 -426.980173188385 0.000002803218 -426.980177392054 -0.000004203669 -426.980140231255 0.000037160799 -426.980140296044 -0.000000064789 -426.980140317262 -0.000000021218 -426.980140366374 -0.000000049112 -426.980140369336 -0.000000002962 -426.980140369459 -0.000000000123 -426.980140369474 -0.000000000015 -426.980140369 11 4.246006999040e+02 -2.137230904104e+03 7.121238915312e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O 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 -9.901284 -9.897514 -9.896228 -9.893579 -9.892551 -9.892489 -9.892272 -9.891604 -9.891598 -9.890748 -9.880205 -0.779792 -0.732333 -0.688824 -0.667956 -0.630995 -0.615067 -0.557092 -0.534079 -0.513291 -0.488728 -0.436535 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2.439487 2.415295 2.920431 3.111650 3.079718 3.041028 3.073862 2.983352 3.127363 2.985803 2.565062 2.564000 2.974079 2.448519 2.620943 2.662847 2.546415 2.613415 2.849472 2.726499 2.752707 2.664030 2.727364 2.676776 2.928975 2.877451 57.411290 57.416647 57.412762 57.405974 57.406132 57.402884 57.383241 57.381170 57.390732 57.392450 57.385869 4.246006999040D+02 PT334.100S 2018-02-12T12:36:19.000+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 C C C C C C C C C C C H H H H H H H H H H H H H H -0.450520 -0.564955 -0.553506 0.262778 0.257493 -0.582566 0.540565 -0.399275 -0.444099 -0.548473 -0.687980 0.224919 0.225176 0.226896 0.226435 0.226787 0.226936 0.253595 0.242235 0.236381 0.206329 0.207081 0.225433 0.217261 0.225074 0.00000 -9.89249 -9.89227 -9.89160 -9.89160 -9.89075 -9.88020 -0.77979 -0.73233 -0.68882 -0.66796 -0.63100 -0.61507 -0.55709 -0.53408 -0.51329 -0.48873 -0.43654 -0.41408 -0.41186 -0.39037 -0.37691 -0.36372 -0.35258 -0.34977 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.90128 -9.89751 -9.89623 -9.89358 -9.89255 -9.89249 -9.89227 -9.89160 -9.89160 -9.89075 -9.88020 -0.77979 -0.73233 -0.68882 -0.66796 -0.63100 -0.61507 -0.55709 -0.53408 -0.51329 -0.48873 -0.43654 -0.41408 -0.41186 -0.39037 -0.37691 -0.36372 -0.35258 -0.34977 -0.33874 -0.31968 -0.30988 -0.29936 -0.29818 -0.29471 -0.28091 -0.27518 -0.27216 -0.20886 -0.19398 -0.02884 -0.01789 0.08616 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-0.00014 0.00030 0.00018 0.00073 0.00058 -0.00093 0.00380 -0.00141 0.00149 -0.00421 -0.00239 -0.00981 -0.00584 0.02804 -0.00287 -0.00469 0.01789 -0.03068 -0.00224 -0.01910 0.00328 -0.07430 -0.02773 -0.02990 0.00195 0.02403 -0.09387 -0.06454 0.00143 0.03407 0.11196 -0.09762 -0.04065 0.02343 0.00107 -0.00998 0.01255 0.00398 0.22436 0.17841 -0.04149 -0.42255 -0.73661 0.24462 0.00894 0.04013 0.03411 -0.25121 -0.01274 1.18844 0.17417 -0.22746 -0.91005 0.14676 -1.04552 -0.08632 0.32196 -0.20130 -0.82692 -0.34083 -0.42534 -0.25303 0.41377 0.33442 0.40253 -0.41344 0.11280 0.14502 0.10153 -0.00186 -0.23591 -0.11276 0.17245 -0.17542 0.53547 -0.18079 -0.24699 0.42214 -0.20088 0.10467 -0.24463 -0.40441 -0.25125 0.02190 0.02219 -0.33296 -0.11905 0.39730 0.03824 -0.54748 0.42996 -0.22907 -0.18910 -0.18518 -0.26499 -0.23717 0.13727 0.26615 -0.38750 -0.94164 -0.02684 0.59385 -0.49143 -0.89160 0.42597 0.03718 0.00897 0.10476 -0.23893 0.06849 1.69189 -1.25494 -0.98157 -0.53725 -0.21061 0.40507 0.17152 -0.14026 -0.14255 -0.77986 -0.28503 -0.08517 0.02343 -0.03493 -0.04995 -0.05605 0.06533 -0.11414 0.05520 0.04578 0.01646 0.04056 -0.05240 -0.00549 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.17432 0.81426 0.72400 0.62793 0.88618 0.83273 0.92533 0.15158 0.07252 0.23793 1.17428 0.81420 0.72301 0.65666 0.84604 0.90063 0.92322 0.11122 0.16823 0.24014 1.17428 0.81420 0.72318 0.65115 0.86487 0.88039 0.92387 0.12320 0.14993 0.24180 1.17442 0.81382 0.75733 0.41508 0.91516 0.90060 0.76270 -0.07107 -0.12959 0.20593 1.17442 0.81386 0.75649 0.42280 0.89599 0.91563 0.76916 -0.06008 -0.14152 0.20592 1.17436 0.81397 0.74631 0.57108 0.91604 0.92655 0.78079 0.12835 0.24922 0.26006 1.17443 0.81402 0.75754 0.38612 0.90113 0.91190 0.75877 -0.16455 -0.25033 0.19108 1.17438 0.81405 0.74977 0.54375 0.91392 0.93332 0.76852 0.06002 0.18093 0.24930 1.17439 0.81407 0.75017 0.55236 0.91965 0.91834 0.77286 0.15201 0.11016 0.26305 1.17426 0.81423 0.72165 0.68387 0.86699 0.92740 0.87724 0.12056 0.22249 0.13107 1.17428 0.81438 0.72748 0.67666 0.90657 0.91969 0.86800 0.20529 0.23794 0.14424 0.51646 0.26009 0.51644 0.26004 0.51257 0.26145 0.51260 0.26191 0.51260 0.26148 0.51262 0.26142 0.51643 0.24183 0.51652 0.24935 0.51660 0.25506 0.51385 0.27987 0.51402 0.27958 0.51050 0.26753 0.51135 0.27500 0.51078 0.26762 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 C C C C C C C C C C C H H H H H H H H H H H H H H -0.446785 -0.557613 -0.546860 0.255626 0.247342 -0.566721 0.519889 -0.387954 -0.427056 -0.539764 -0.674513 0.223445 0.223513 0.225980 0.225495 0.225920 0.225958 0.241743 0.234129 0.228332 0.206285 0.206396 0.221968 0.213644 0.221602 0.00000 -1.38476928e-01 -1.14934099e-01 3.54642660e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3520 -0.2921 0.0901 0.4662 -60.4936 -62.3931 -69.3737 0.1240 -0.8188 0.5685 3.5932 1.6937 -5.2869 0.1240 -0.8188 0.5685 -7.4548 8.1411 0.8558 -2.1448 3.0352 -3.0327 -7.7463 -1.5275 -0.4568 0.2056 -2147.8795 -529.6283 -172.7653 6.9178 -20.9422 4.3211 5.4270 -16.9199 5.1226 -447.9711 -387.5296 -122.4192 1.9631 -7.2488 3.3967 0 -426.9801404 9.511E-9 4.521E-4 2.6714589,1.259239,-3.9306978,0.0922029,-0.6087661,0.4226654 C01 [X(C11H14)] -0.1384769 -0.1149341 0.0354643 @ -0.000327477 -0.000052762 0.000011447 0.000261704 -0.000407702 -0.000018814 -0.000094738 0.000444894 0.000027886 -0.000646268 0.001148194 0.000143381 -0.000042063 -0.001478659 -0.000077662 0.000939447 0.000668584 0.000005432 -0.000024211 -0.001553908 -0.000095973 0.001310060 0.000256923 -0.000113688 -0.001318582 0.000886350 0.000187006 -0.000333088 0.000354201 -0.000893025 0.000366958 -0.000167950 0.000956441 0.000126735 0.000053449 -0.000013405 0.000102145 0.000046965 0.000014937 0.000005844 0.000178333 0.000046052 -0.000027396 0.000160558 -0.000029357 0.000030850 -0.000162586 -0.000050039 0.000051606 -0.000141639 0.000008294 -0.000166294 0.000030615 -0.000013665 -0.000108726 -0.000187555 -0.000008748 0.000061765 -0.000157794 -0.000043728 0.000009453 0.000009834 0.000272325 0.000005753 -0.000026525 0.000273959 -0.000051785 -0.000142973 -0.000228760 -0.000163857 0.000062451 -0.000162014 0.000032167 0.000178704 -0.000198282 132.1177 AuxInfo=1/0/N:11,10,1,3,2,9,8,6,7,5,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:25CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s6;s5;s7s8;s7;s10;s1;s1;s2;s2;s3;s3;s6;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000253577 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:11,10,1,3,2,9,8,6,7,5,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:25CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s6;s5;s7s8;s7;s10;s1;s1;s2;s2;s3;s3;s6;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17405.inp" -scrdir="/scratch/" chk=000253577-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253577 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001553 0.000453 0.009942 0.003642 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.296892e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 573.5261631557 138 320 138 40 40 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 0 132.1177 AuxInfo=1/0/N:11,10,1,3,2,9,8,6,7,5,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:25CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s6;s5;s7s8;s7;s10;s1;s1;s2;s2;s3;s3;s6;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.568972 0.000000 1.569235 2.527581 0.000000 2.452819 1.521939 2.430481 0.000000 2.451109 2.428040 1.521545 1.418593 0.000000 3.837457 2.638263 3.763096 1.409822 2.455374 0.000000 4.857743 3.909672 4.355186 2.455167 2.845618 1.421508 0.000000 3.837936 3.758105 2.642748 2.448663 1.410368 2.836650 2.470994 0.000000 4.837179 4.324443 3.899930 2.813481 2.441160 2.443778 1.419120 1.416589 0.000000 6.300348 5.196061 5.877483 3.853546 4.369357 2.558702 1.524127 3.867104 2.558575 0.000000 6.982548 5.864611 6.601161 4.615354 5.144248 3.382019 2.557355 4.656013 3.420434 1.551167 0.000000 1.104158 2.215063 2.215191 3.213297 3.211813 4.543571 5.581515 4.544811 5.562005 6.994133 7.484482 0.000000 1.104162 2.214746 2.214999 3.214096 3.212462 4.542409 5.579653 4.543491 5.559770 7.002399 7.826951 1.772507 0.000000 2.228390 1.107347 3.292819 2.182963 3.186674 2.988243 4.311225 4.440251 4.879177 5.465281 6.291311 2.956964 2.366344 0.000000 2.228175 1.107381 3.293688 2.182743 3.187220 2.991008 4.314945 4.443059 4.883233 5.455907 5.861113 2.366462 2.955897 1.771854 0.000000 2.228634 3.293897 1.107318 3.189595 2.183109 4.448801 4.915764 2.997912 4.311266 6.413442 6.941379 2.366942 2.956259 4.198128 3.807137 0.000000 2.228154 3.292200 1.107295 3.188672 2.182901 4.445696 4.911893 2.995043 4.307072 6.420603 7.307450 2.956840 2.366007 3.803818 4.197463 1.772059 0.000000 4.365410 2.918317 4.611822 2.181949 3.452263 1.098266 2.181036 3.934908 3.438778 2.757924 3.435064 4.998200 4.995554 3.012513 3.017438 5.321002 5.316482 0.000000 4.373582 4.611839 2.929935 3.448084 2.184084 3.933654 3.460128 1.097057 2.181867 4.739505 5.468211 5.008163 5.004934 5.315728 5.320241 3.033005 3.027564 5.031898 0.000000 5.871620 5.420877 4.810037 3.911074 3.434310 3.437520 2.176708 2.178518 1.097602 2.755823 3.500679 6.578973 6.574810 5.959673 5.965845 5.116425 5.109957 4.343851 2.505394 0.000000 6.519379 5.253345 6.318937 4.096100 4.868751 2.712596 2.166376 4.597481 3.405707 1.107658 2.179358 7.252598 7.120901 5.312138 5.488327 6.978179 6.839227 2.516523 5.542404 3.722691 0.000000 6.985512 6.010173 6.378744 4.591597 4.863494 3.420068 2.165986 4.092885 2.695347 1.107371 2.180111 7.743143 7.634260 6.255841 6.389546 6.906754 6.782776 3.747944 4.789558 2.481331 1.775607 0.000000 7.082693 6.155347 6.510308 4.834907 5.090086 3.808664 2.824653 4.414379 3.242359 2.202788 1.105668 7.521169 7.993227 6.734171 6.168028 6.694546 7.219144 4.112044 5.067452 3.131075 3.105288 2.545715 0.000000 8.036940 6.859204 7.683237 5.644060 6.212253 4.344298 3.517560 5.678710 4.374325 2.206403 1.106216 8.550563 8.852193 7.202566 6.829710 8.043320 8.361332 4.244782 6.454518 4.297841 2.520522 2.521429 1.790914 0.000000 6.621176 5.415196 6.451368 4.364778 5.095033 3.185417 2.824817 4.887805 3.855581 2.202812 1.105736 7.012845 7.501951 5.863427 5.224292 6.768630 7.272199 3.026416 5.787179 4.187948 2.544367 3.105763 1.783646 1.790622 0.000000 C11H14 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 0 132.1177 AuxInfo=1/0/N:11,10,1,3,2,9,8,6,7,5,4/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:25CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s6;s5;s7s8;s7;s10;s1;s1;s2;s2;s3;s3;s6;s8;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.5846089 0.6576322 0.5568067 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= 4465 NPrTT= 22428 LenC2= 4262 LenP2D= 14976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.24D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -426.758155716672 -426.837320277380 -0.079164560708 -426.978555566439 -0.141235289058 -426.978101163806 0.000454402632 -426.980025210681 -0.001924046875 -426.980145878394 -0.000120667713 -426.980162864280 -0.000016985886 -426.980141260947 0.000021603333 -426.980141325915 -0.000000064967 -426.980141358606 -0.000000032691 -426.980141401264 -0.000000042658 -426.980141405542 -0.000000004278 -426.980141405688 -0.000000000146 -426.980141405718 -0.000000000030 -426.980141405719 -0.000000000001 -426.980141406 15 4.246007095834e+02 -2.137230934121e+03 7.121239199756e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 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= 9591 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. 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= 9591 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= 5.03D-15 1.28D-09 XBig12= 2.28D+02 8.20D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.03D-15 1.28D-09 XBig12= 5.92D+01 1.49D+00. 75 vectors produced by pass 2 Test12= 5.03D-15 1.28D-09 XBig12= 1.50D-01 5.32D-02. 75 vectors produced by pass 3 Test12= 5.03D-15 1.28D-09 XBig12= 2.09D-05 5.76D-04. 36 vectors produced by pass 4 Test12= 5.03D-15 1.28D-09 XBig12= 3.62D-09 7.44D-06. 3 vectors produced by pass 5 Test12= 5.03D-15 1.28D-09 XBig12= 3.66D-13 6.08D-08. 2 vectors produced by pass 6 Test12= 5.03D-15 1.28D-09 XBig12= 3.66D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.866 0.208 117.009 -4.594 2.722 72.104 245.369 -0.105 230.851 -13.978 9.353 115.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT797.300S 2018-02-12T12:39:48.000+01:00 -9.90128 -9.89751 -9.89623 -9.89358 -9.89255 -9.89249 -9.89227 -9.89160 -9.89160 -9.89075 -9.88021 -0.77979 -0.73233 -0.68882 -0.66796 -0.63099 -0.61507 -0.55709 -0.53408 -0.51329 -0.48873 -0.43653 -0.41408 -0.41186 -0.39037 -0.37691 -0.36372 -0.35258 -0.34977 -0.33875 -0.31968 -0.30988 -0.29936 -0.29818 -0.29471 -0.28091 -0.27518 -0.27216 -0.20886 -0.19398 -0.02884 -0.01789 0.08616 0.09263 0.09893 0.10348 0.11074 0.11420 0.12759 0.13868 0.14225 0.15372 0.15733 0.16590 0.16826 0.17286 0.18623 0.18885 0.20403 0.21085 0.22822 0.23369 0.23862 0.24847 0.26008 0.26375 0.27432 0.28301 0.28654 0.29206 0.29452 0.30943 0.32333 0.33381 0.34532 0.35481 0.36156 0.37061 0.38497 0.39257 0.40423 0.41258 0.42699 0.43365 0.43530 0.44585 0.45565 0.46938 0.47520 0.48452 0.49395 0.52643 0.53627 0.54479 0.58077 0.59247 0.64674 0.64873 0.68576 0.72298 0.77618 0.78426 0.81187 0.89371 0.93099 0.95714 0.96780 0.97890 0.98490 0.99558 1.02516 1.02740 1.06468 1.07651 1.08540 1.10188 1.12422 1.12974 1.13450 1.18194 1.19155 1.20296 1.28453 1.32756 1.34912 1.45610 1.50757 22.32600 22.53579 22.56898 22.59729 22.61769 22.63797 22.66573 22.69758 22.71214 22.73631 22.81745 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 C C C C C C C C C C C H H H H H H H H H H H H H H -0.446789 -0.557617 -0.546844 0.255647 0.247331 -0.566727 0.519876 -0.387956 -0.427032 -0.539782 -0.674520 0.223445 0.223514 0.225977 0.225495 0.225916 0.225952 0.241746 0.234127 0.228320 0.206293 0.206403 0.221972 0.213645 0.221608 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.000170 -0.106145 -0.094976 0.255647 0.247331 -0.324981 0.519876 -0.153828 -0.198712 -0.127086 -0.017295 0.00000 -1.37263767e-01 -1.16203305e-01 3.58237386e-02 1.52865772e+02 2.08154172e-01 1.17008982e+02 -4.59392068e+00 2.72176626e+00 7.21040602e+01 -131.5239 -11.0800 -0.0009 -0.0004 -0.0004 10.5474 15.7847 41.2819 91.4892 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 -131.5178 40.2636 91.4686 167.7996 206.1919 217.4655 290.9109 345.4951 407.9914 426.2137 464.7469 562.5919 582.5705 682.2981 708.7348 722.4066 742.0763 783.9996 795.4070 830.3706 884.8262 895.0448 915.3741 915.9685 951.7515 981.2375 1028.5385 1038.9300 1056.0664 1063.6944 1105.0172 1142.6106 1149.0166 1196.5722 1199.2689 1218.2226 1237.2791 1241.8682 1249.5591 1284.7557 1290.2273 1308.5049 1317.0881 1385.3021 1389.4447 1426.1621 1456.0672 1463.7899 1471.3900 1474.3387 1486.4453 1489.9129 1494.1982 1592.4221 1622.2721 2973.8803 2978.3839 2978.7583 2981.0377 3017.4990 3018.0080 3022.5031 3030.3338 3070.9495 3074.3178 3077.3552 3106.4217 3108.5288 3132.9941 1.5888 2.4427 3.1776 2.4953 1.2322 3.3351 1.9453 3.5963 2.9124 2.7773 3.9278 4.3376 3.4905 5.8468 2.9341 2.7592 1.2376 1.5876 2.2721 1.3697 1.3845 3.5350 2.5359 1.5828 1.3565 2.2243 3.2609 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