Gaussian 09 GINC-KIMIK2031 CBGUSER 000299447 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.15989999999994 0 1 AuxInfo=1/0/N:15,14,13,11,10,12,9,8,7,16,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s3;s4;s5;s6;s10s12;s9;s11s14;s1s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26783.inp" -scrdir="/scratch/" chk=000299447.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 000299447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 R28 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 3 4 6 5 9 7 10 8 11 12 16 8 17 18 14 19 13 20 15 21 13 22 23 15 24 25 26 1.2119 1.4608 1.4187 1.4243 1.4177 1.4204 1.4481 1.4195 1.4478 1.4198 1.3893 1.4939 1.3552 1.0901 1.0897 1.3829 1.09 1.3814 1.0904 1.3811 1.0894 1.4097 1.0938 1.0891 1.4126 1.0897 1.0891 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 7 3 3 8 2 2 12 4 4 8 5 5 7 3 3 14 4 4 13 5 5 15 6 6 13 10 10 12 9 9 15 11 11 14 1 1 6 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 6 6 5 9 9 7 10 10 8 11 11 12 16 16 8 17 17 7 18 18 14 19 19 13 20 20 15 21 21 13 22 22 12 23 23 15 24 24 14 25 25 6 26 26 118.3784 124.094 117.5276 118.9965 123.0461 117.8943 119.9467 120.3028 119.7226 119.9091 120.0498 119.9788 120.7169 122.398 116.6674 120.8673 117.7921 121.3248 120.5898 117.9417 121.4368 121.075 120.2578 118.5874 120.5323 119.0921 120.3755 120.4455 119.1074 120.4438 120.6772 119.6599 119.6571 119.5207 120.8947 119.5721 120.3838 120.291 119.3202 119.7385 120.7446 119.5033 123.0337 121.7791 115.1271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 3 3 6 6 3 3 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 7 7 3 3 11 11 3 3 8 8 2 2 16 16 2 2 12 12 4 4 17 17 3 3 19 19 4 4 20 20 5 5 21 21 6 6 22 22 9 9 24 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 16 16 16 16 8 8 8 8 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 15 5 9 5 9 7 10 7 10 12 16 12 16 8 11 8 11 14 19 14 19 8 17 8 17 13 20 13 20 7 18 7 18 15 21 15 21 13 22 13 22 1 26 1 26 5 18 5 18 15 24 15 24 12 23 12 23 14 25 14 25 10 23 10 23 11 25 11 25 13.4212 -163.6276 -166.4945 16.4567 -10.4196 171.5088 169.5016 -8.57 -170.3896 15.1517 9.6941 -164.7646 -7.3555 175.5144 169.8456 -7.2845 -176.5398 6.7541 6.3808 -170.3253 1.1401 -177.431 179.223 0.6518 2.1952 -177.7139 -175.8807 4.2102 -2.0362 179.981 175.0959 -2.8869 3.301 -177.3653 -173.8271 5.5067 -4.4135 176.469 170.3517 -8.7658 -143.7434 39.0347 41.5869 -135.6351 5.2496 -176.8391 -176.2301 1.6812 -1.3918 179.4297 175.3681 -3.8104 3.362 -177.9285 -176.7301 1.9795 1.8395 -179.5075 -177.4853 1.1678 -2.2752 178.998 176.8424 -1.8844 -2.8177 178.5124 176.3687 -2.3012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 6345 LenP2D= 22007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.99D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00677 0.01559 0.01587 0.01707 0.01733 0.01749 0.01768 0.01869 0.01979 0.02001 0.02012 0.02025 0.02043 0.02072 0.02093 0.02118 0.02145 0.02158 0.02208 0.02246 0.02260 0.03646 0.07632 0.14751 0.15834 0.15973 0.15984 0.15988 0.15996 0.15997 0.16007 0.16020 0.16197 0.21979 0.22046 0.22331 0.22416 0.22648 0.23385 0.24196 0.24351 0.24679 0.24693 0.30005 0.32385 0.33509 0.34385 0.34763 0.34808 0.34841 0.34849 0.34864 0.34885 0.34920 0.34951 0.35800 0.36833 0.38001 0.39320 0.39624 0.40034 0.41644 0.42070 0.43197 0.44090 0.46135 0.47044 0.47781 0.48827 0.51860 0.54467 0.86399 RFO step: Lambda=-1.06184486D-06. 1 2 3 0.00219999 0.00000209 0.00000000 0.00000185 0.00000120 0.00000120 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 R27 R28 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 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 2.38677 2.77010 2.73232 2.73063 2.73477 2.70655 2.73295 2.69802 2.73148 2.69906 2.67424 2.82125 2.60710 2.07123 2.07126 2.65014 2.06608 2.64862 2.07214 2.64577 2.07194 2.67413 2.07019 2.06861 2.68913 2.06953 2.06954 2.10711 2.06374 2.17118 2.04818 2.07710 2.15567 2.04882 2.09583 2.09709 2.09012 2.09280 2.09183 2.09727 2.09925 2.15895 2.01424 2.11155 2.06459 2.10686 2.10632 2.06817 2.10752 2.12193 2.09330 2.06589 2.11426 2.06904 2.09988 2.11289 2.07078 2.09921 2.11611 2.05217 2.11343 2.07950 2.10498 2.09736 2.10097 2.08854 2.09343 2.08422 2.10215 2.09605 2.16686 2.09433 2.01739 0.20813 -2.87108 -2.94756 0.25641 -0.16529 2.99474 2.98940 -0.13376 -2.96637 0.33960 0.16124 -2.81598 -0.10538 3.09054 2.97763 -0.10963 -3.10643 0.10541 0.09661 -2.97474 0.01448 -3.10634 3.13771 0.01690 0.01656 -3.12820 -3.10667 0.03176 -0.04769 -3.13756 3.03940 -0.05047 0.04548 -3.12218 -3.04165 0.07388 -0.07271 3.12651 2.91759 -0.16637 -2.87322 0.37174 0.42546 -2.61276 0.09441 -3.10009 -3.06847 0.02022 -0.01738 -3.13493 3.05503 -0.06252 0.07692 -3.12031 -3.06145 0.02450 0.03634 3.13585 -3.07877 0.02074 -0.04902 -3.13522 3.03292 -0.05328 -0.05104 3.13249 3.06644 -0.03322 -0.00019 -0.00001 -0.00009 0.00000 -0.00017 0.00005 0.00013 -0.00001 0.00014 0.00002 -0.00007 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00005 0.00016 0.00001 0.00008 0.00001 0.00000 0.00003 0.00001 0.00009 0.00001 0.00002 0.00008 0.00005 -0.00016 0.00011 0.00006 -0.00020 0.00014 -0.00006 -0.00006 0.00012 -0.00004 -0.00003 0.00007 -0.00001 -0.00030 0.00031 0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00004 -0.00008 -0.00006 0.00013 -0.00003 0.00004 -0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00000 0.00003 0.00003 -0.00002 0.00000 -0.00004 0.00006 -0.00002 0.00004 0.00000 -0.00004 -0.00004 0.00012 -0.00008 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00001 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00006 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00036 0.00011 -0.00017 0.00010 -0.00028 0.00013 0.00039 0.00004 0.00038 0.00014 -0.00001 0.00029 -0.00003 -0.00001 -0.00002 0.00001 0.00004 0.00019 -0.00002 0.00007 -0.00003 0.00007 0.00006 0.00000 0.00018 0.00000 0.00000 -0.00017 0.00001 -0.00026 0.00026 0.00015 -0.00038 0.00024 -0.00016 -0.00012 0.00028 -0.00015 -0.00004 0.00019 -0.00022 -0.00068 0.00103 0.00002 -0.00017 0.00015 0.00000 -0.00016 0.00018 -0.00014 -0.00018 0.00032 -0.00011 0.00009 0.00002 -0.00010 0.00005 0.00005 0.00000 -0.00015 0.00018 0.00009 -0.00006 0.00001 -0.00005 0.00017 -0.00012 0.00009 0.00005 -0.00013 0.00025 -0.00008 -0.00029 0.00079 0.00075 0.00124 0.00120 -0.00095 -0.00075 -0.00136 -0.00116 0.00018 -0.00095 0.00062 -0.00051 -0.00015 -0.00009 -0.00014 -0.00007 -0.00014 -0.00011 -0.00018 -0.00015 0.00051 0.00062 0.00031 0.00042 0.00074 0.00034 0.00095 0.00054 -0.00031 -0.00060 -0.00038 -0.00067 0.00021 0.00041 0.00029 0.00049 0.00036 -0.00014 0.00125 0.00075 -0.00078 0.00063 -0.00175 -0.00034 0.00013 0.00041 0.00002 0.00030 0.00030 0.00008 0.00025 0.00003 0.00023 0.00086 0.00064 0.00127 -0.00011 0.00027 -0.00032 0.00006 -0.00078 -0.00141 -0.00028 -0.00091 -0.00014 -0.00052 0.00009 -0.00030 0.00002 0.00005 -0.00012 0.00007 -0.00027 0.00009 0.00006 -0.00009 0.00008 -0.00009 -0.00019 -0.00035 -0.00004 0.00006 0.00005 0.00002 0.00007 0.00018 0.00003 0.00007 0.00005 -0.00013 0.00007 0.00004 0.00007 0.00002 0.00005 0.00030 -0.00003 -0.00005 0.00007 0.00004 -0.00035 0.00028 -0.00014 -0.00010 0.00024 -0.00007 -0.00006 0.00010 0.00007 -0.00054 0.00039 0.00005 -0.00019 0.00014 -0.00006 -0.00010 0.00014 -0.00021 -0.00028 0.00050 0.00000 0.00016 -0.00016 -0.00013 0.00007 0.00005 -0.00010 0.00003 0.00001 0.00008 -0.00011 0.00004 -0.00009 0.00022 -0.00013 0.00018 -0.00002 -0.00017 -0.00043 0.00085 -0.00027 0.00095 0.00157 0.00042 0.00105 -0.00079 -0.00058 -0.00030 -0.00009 0.00037 0.00095 -0.00015 0.00043 -0.00021 0.00019 -0.00082 -0.00042 -0.00017 -0.00019 0.00045 0.00044 -0.00009 0.00011 -0.00030 -0.00010 0.00032 0.00020 0.00053 0.00041 -0.00069 -0.00027 -0.00110 -0.00068 0.00015 -0.00012 0.00057 0.00029 0.00022 0.00122 -0.00040 0.00061 -0.00091 -0.00266 -0.00033 -0.00209 0.00085 0.00041 0.00063 0.00020 -0.00022 0.00033 -0.00024 0.00031 -0.00027 -0.00008 -0.00015 0.00004 0.00008 -0.00036 0.00035 -0.00009 0.00001 -0.00018 -0.00104 -0.00122 -0.00004 0.00040 -0.00059 -0.00015 -0.00034 0.00016 -0.00029 0.00017 -0.00056 0.00022 0.00045 -0.00005 0.00047 0.00005 -0.00020 -0.00006 -0.00006 0.00005 0.00004 0.00003 0.00011 0.00037 0.00001 0.00015 0.00001 -0.00006 0.00013 0.00004 0.00024 0.00002 0.00004 0.00013 -0.00002 -0.00031 0.00033 0.00019 -0.00073 0.00052 -0.00030 -0.00023 0.00052 -0.00022 -0.00010 0.00029 -0.00015 -0.00121 0.00142 0.00007 -0.00037 0.00029 -0.00006 -0.00027 0.00032 -0.00036 -0.00047 0.00082 -0.00012 0.00025 -0.00014 -0.00023 0.00013 0.00010 -0.00010 -0.00012 0.00019 0.00017 -0.00017 0.00005 -0.00014 0.00039 -0.00025 0.00027 0.00003 -0.00030 -0.00018 0.00077 -0.00056 0.00174 0.00233 0.00166 0.00225 -0.00174 -0.00133 -0.00166 -0.00125 0.00055 0.00001 0.00047 -0.00007 -0.00037 0.00010 -0.00096 -0.00049 -0.00032 -0.00030 0.00027 0.00029 0.00042 0.00073 0.00001 0.00032 0.00106 0.00054 0.00148 0.00096 -0.00100 -0.00086 -0.00148 -0.00135 0.00036 0.00029 0.00085 0.00078 0.00058 0.00109 0.00085 0.00136 -0.00169 -0.00203 -0.00208 -0.00243 0.00098 0.00082 0.00065 0.00050 0.00007 0.00041 0.00001 0.00034 -0.00004 0.00078 0.00049 0.00131 -0.00004 -0.00009 0.00003 -0.00002 -0.00077 -0.00159 -0.00131 -0.00213 -0.00018 -0.00013 -0.00050 -0.00045 2.38644 2.77026 2.73203 2.73080 2.73421 2.70677 2.73340 2.69798 2.73195 2.69911 2.67403 2.82119 2.60703 2.07128 2.07129 2.65017 2.06619 2.64899 2.07215 2.64592 2.07196 2.67408 2.07033 2.06864 2.68938 2.06955 2.06959 2.10724 2.06372 2.17087 2.04851 2.07729 2.15494 2.04933 2.09553 2.09687 2.09064 2.09258 2.09174 2.09756 2.09910 2.15774 2.01566 2.11162 2.06422 2.10715 2.10626 2.06791 2.10784 2.12157 2.09283 2.06671 2.11414 2.06929 2.09974 2.11266 2.07091 2.09931 2.11601 2.05206 2.11362 2.07967 2.10481 2.09740 2.10083 2.08892 2.09318 2.08449 2.10218 2.09575 2.16667 2.09511 2.01683 0.20987 -2.86875 -2.94590 0.25866 -0.16703 2.99341 2.98775 -0.13501 -2.96582 0.33961 0.16170 -2.81605 -0.10575 3.09064 2.97667 -0.11012 -3.10675 0.10511 0.09688 -2.97445 0.01490 -3.10560 3.13772 0.01722 0.01762 -3.12766 -3.10519 0.03272 -0.04869 -3.13842 3.03792 -0.05181 0.04584 -3.12189 -3.04080 0.07466 -0.07213 3.12760 2.91844 -0.16502 -2.87491 0.36971 0.42338 -2.61518 0.09538 -3.09926 -3.06782 0.02072 -0.01731 -3.13452 3.05504 -0.06218 0.07688 -3.11953 -3.06096 0.02581 0.03630 3.13575 -3.07873 0.02072 -0.04979 -3.13681 3.03161 -0.05540 -0.05122 3.13236 3.06594 -0.03367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000064 0.009290 0.002200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.277892e-06 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 R27 R28 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 3 4 6 5 9 7 10 8 11 12 16 8 17 18 14 19 13 20 15 21 13 22 23 15 24 25 26 1.263 1.4659 1.4459 1.445 1.4472 1.4322 1.4462 1.4277 1.4454 1.4283 1.4151 1.4929 1.3796 1.096 1.0961 1.4024 1.0933 1.4016 1.0965 1.4001 1.0964 1.4151 1.0955 1.0947 1.423 1.0951 1.0952 1.115 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 3 4 2 2 5 2 2 7 3 3 8 2 2 12 4 4 8 5 5 7 3 3 14 4 4 13 5 5 15 6 6 13 10 10 12 9 9 15 11 11 14 1 1 6 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 6 6 5 9 9 7 10 10 8 11 11 12 16 16 8 17 17 7 18 18 14 19 19 13 20 20 15 21 21 13 22 22 12 23 23 15 24 24 14 25 25 6 26 26 118.2438 124.3994 117.3521 119.0092 123.5108 117.3885 120.0821 120.1547 119.7548 119.9088 119.8532 120.1645 120.2781 123.6988 115.4072 120.9829 118.2921 120.7141 120.6831 118.4975 120.7519 121.5777 119.937 118.3667 121.1381 118.5475 120.3142 121.0598 118.6472 120.2761 121.2443 117.5808 121.0906 119.1467 120.6065 120.1697 120.3769 119.6643 119.9445 119.4168 120.4443 120.0949 124.1517 119.9966 115.5878 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 4 4 6 6 3 3 6 6 3 3 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 7 7 3 3 11 11 3 3 8 8 2 2 16 16 2 2 12 12 4 4 17 17 3 3 19 19 4 4 20 20 5 5 21 21 6 6 22 22 9 9 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 16 16 16 16 8 8 8 8 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 5 9 5 9 7 10 7 10 12 16 12 16 8 11 8 11 14 19 14 19 8 17 8 17 13 20 13 20 7 18 7 18 15 21 15 21 13 22 13 22 1 26 1 26 5 18 5 18 15 24 15 24 12 23 12 23 14 25 14 25 10 23 10 23 11 25 11 11.925 -164.5006 -168.8829 14.6915 -9.4703 171.5858 171.2803 -7.6637 -169.9604 19.4576 9.2383 -161.3437 -6.0379 177.0749 170.6059 -6.2813 -177.9854 6.0396 5.5351 -170.4399 0.8294 -177.9799 179.7776 0.9683 0.9485 -179.2328 -177.9989 1.8198 -2.7327 -179.7689 174.1447 -2.8915 2.6055 -178.8879 -174.2736 4.233 -4.1659 179.1359 167.1656 -9.5326 -164.6233 21.2994 24.3773 -149.7 5.4091 -177.6219 -175.8105 1.1586 -0.9959 -179.6183 175.0402 -3.5822 4.4074 -178.7808 -175.4082 1.4037 2.0821 179.6708 -176.4003 1.1884 -2.8089 -179.6349 173.7734 -3.0526 -2.9245 179.4783 175.6941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,14,13,11,10,12,9,8,7,16,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s3;s4;s5;s6;s10s12;s9;s11s14;s1s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.600286 0.000000 4.104707 1.460762 0.000000 4.797016 1.418654 2.473119 0.000000 5.510135 2.480197 1.417676 2.837213 0.000000 2.382083 1.424330 2.548552 2.430858 3.801880 0.000000 6.067216 2.482043 2.845342 1.448082 2.435094 3.758376 0.000000 6.347604 2.852420 2.480487 2.438690 1.447805 4.263860 1.355208 0.000000 3.717395 2.532654 1.420416 3.780621 2.431371 3.052671 4.250704 3.757079 0.000000 5.067158 2.461659 3.778062 1.419505 4.256135 2.799617 2.479966 3.721145 4.963066 0.000000 6.348832 3.784297 2.457965 4.256422 1.419825 4.989637 3.719878 2.483215 2.797767 5.674752 0.000000 2.899061 2.445498 3.802389 2.798058 4.923949 1.389310 4.242362 5.080979 4.409055 2.411339 6.214165 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76348 -9.98427 -9.93105 -9.92757 -9.92608 -9.92450 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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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 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 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|26 H 1S|2S 1.13247 0.85920 0.97606 0.84788 1.09049 1.17384 1.13057 0.32384 0.26755 0.35950 1.17429 0.81366 0.74922 0.48627 0.91767 0.92401 0.78219 -0.08039 -0.09166 0.21024 1.17429 0.81372 0.75070 0.45857 0.91472 0.92751 0.78386 -0.11105 -0.09791 0.20382 1.17432 0.81380 0.75586 0.43209 0.92858 0.92178 0.77296 -0.09366 -0.32203 0.20301 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0.51996 0.20529 0.51836 0.23337 0.51894 0.23423 0.51285 0.21939 0.51802 0.24243 0.51816 0.24296 0.51871 0.24473 0.51765 0.27236 -1.3744 3.3131 -0.3398 3.6029 -78.4365 -93.1432 -96.1835 8.4216 0.4029 0.5456 10.8179 -3.8888 -6.9291 8.4216 0.4029 0.5456 -12.9522 74.2852 12.4789 -35.5747 18.8308 6.2438 1.3905 -5.8663 9.0592 6.1190 -2348.0674 -1689.9918 -146.0278 60.0245 36.6383 154.3797 -63.2540 14.7523 -44.1879 -694.6646 -524.2430 -303.8901 -16.4510 11.9967 -1.0886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,14,13,11,10,12,9,8,7,16,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s3;s4;s5;s6;s10s12;s9;s11s14;s1s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.739395 0.000000 4.337169 1.465872 0.000000 4.904679 1.445882 2.499066 0.000000 5.758748 2.510105 1.447178 2.864092 0.000000 2.437463 1.444985 2.574901 2.469498 3.858644 0.000000 6.198487 2.505664 2.872426 1.446214 2.455161 3.797874 0.000000 6.537630 2.882016 2.503924 2.459489 1.445436 4.316860 1.379617 0.000000 4.044218 2.553103 1.432246 3.824720 2.460210 3.088075 4.289794 3.784395 0.000000 5.100257 2.490577 3.808783 1.427733 4.290918 2.832416 2.485848 3.751735 5.013668 0.000000 6.640527 3.818529 2.488393 4.291251 1.428280 5.051840 3.750740 2.490785 2.820557 5.717091 0.000000 2.860747 2.480455 3.845469 2.830704 4.988367 1.415146 4.274769 5.136564 4.470237 2.428773 6.286955 0.000000 4.275090 2.879334 4.336895 2.464229 5.172502 2.466279 3.776827 4.922434 5.276233 1.401591 6.574472 1.415091 0.000000 5.227645 3.833528 2.474191 4.963539 2.836307 4.481515 5.120547 4.276707 1.402392 6.255079 2.437695 5.870136 6.636298 0.000000 6.426208 4.337077 2.872086 5.159742 2.462445 5.308178 4.910934 3.776197 2.451540 6.559731 1.400080 6.660987 7.203377 1.423028 0.000000 1.263027 2.590498 3.129177 3.852824 4.526613 1.492939 5.056535 5.311436 3.008778 4.297351 5.447031 2.458542 3.774412 4.272477 5.350743 0.000000 7.080503 3.485502 3.967528 2.189850 3.454860 4.652830 1.096047 2.156227 5.381643 2.688375 4.640441 4.877444 4.086578 6.185536 5.883670 5.989852 0.000000 7.611055 3.977220 3.486286 3.459055 2.191444 5.409780 2.156636 1.096062 4.645506 4.640417 2.700336 6.202666 5.895164 4.889808 4.095117 6.374453 2.499941 0.000000 3.204741 2.802970 2.193081 4.198789 3.455203 2.809772 4.950183 4.672879 1.093322 5.170770 3.909711 4.124335 5.143610 2.149186 3.429758 2.389369 6.022986 5.608926 0.000000 6.172196 3.474348 4.670354 2.176490 4.897012 3.927921 2.685675 4.061749 5.955635 1.096528 6.295838 3.427534 2.172162 7.125069 7.279302 5.386846 2.421463 4.763311 6.195139 0.000000 7.694690 4.685521 3.473913 4.906905 2.177995 5.999130 4.070484 2.696823 3.916514 6.306342 1.096426 7.164780 7.304908 3.436261 2.170311 6.481705 4.774658 2.441335 5.004577 6.735859 0.000000 2.484993 3.456953 4.719002 3.924428 5.957428 2.153678 5.367070 6.200828 5.119948 3.428657 7.196485 1.095500 2.191726 6.508736 7.436607 2.597534 5.954217 7.273873 4.579111 4.344090 8.121338 0.000000 4.920739 3.973707 5.429594 3.458051 6.236827 3.454766 4.658078 5.889171 6.343616 2.173716 7.646849 2.181226 1.094659 7.712850 8.293950 4.630720 4.779883 6.809605 6.147733 2.512498 8.347860 2.531447 0.000000 5.428865 4.715249 3.460698 5.936677 3.930482 5.139279 6.186384 5.368776 2.164779 7.166735 3.428914 6.515330 7.413739 1.095149 2.186361 4.667998 7.256563 5.963613 2.464598 8.082090 4.340989 7.023643 8.465593 0.000000 7.356564 5.431992 3.967124 6.226374 3.456154 6.380135 5.879379 4.658451 3.441489 7.634564 2.171045 7.743986 8.298044 2.187984 1.095154 6.331099 6.799829 4.789867 4.327343 8.323506 2.507855 8.496900 9.388233 2.519028 0.000000 2.060754 2.812693 2.887641 4.159812 4.176815 2.215874 5.141234 5.134442 2.562208 4.870856 4.894536 3.395629 4.589265 3.627865 4.676121 1.115034 6.141766 6.127118 2.132557 5.932133 5.925062 3.644427 5.515777 3.997250 5.592450 0.000000 0.8350657 0.4882517 0.3127087 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= 178 178 178 178 178 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 6786 NPrTT= 35346 LenC2= 6331 LenP2D= 21891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.06D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -651.738779819490 -651.764072151822 -0.025292332333 -651.876134141236 -0.112061989414 -651.614815900265 0.261318240971 -651.931814037586 -0.316998137321 -651.949164272647 -0.017350235061 -651.949435293926 -0.000271021278 -651.949450000994 -0.000014707068 -651.949453824433 -0.000003823439 -651.949570426477 -0.000116602044 -651.949570538810 -0.000000112333 -651.949570559317 -0.000000020507 -651.949570640904 -0.000000081587 -651.949570651911 -0.000000011007 -651.949570652227 -0.000000000316 -651.949570652255 -0.000000000028 -651.949570652227 0.000000000028 -651.949570652 17 6.493952716176e+02 -3.458948399931e+03 1.186192258458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.40739151e-01 1.30347024e+00 -1.33699008e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.034100318 -0.063072542 0.017668309 -0.007693381 -0.002921753 -0.002639045 0.011901573 -0.007166859 -0.000215299 -0.001020415 0.016508733 0.000878212 -0.005636734 0.016414650 -0.000853545 -0.011991627 -0.008892336 -0.001837246 0.020424218 0.001781097 0.003678109 -0.019616146 -0.005614705 -0.003743638 0.010555225 -0.005051524 -0.000413104 -0.004441381 0.009543008 -0.000134768 0.001647117 0.009698426 -0.000932401 0.015606439 -0.002441290 0.002340990 0.012095497 -0.005693281 0.002420082 -0.010588671 -0.007665548 0.001068570 -0.010344127 -0.008145188 -0.001055501 -0.024549441 0.052764948 -0.009377395 0.001163047 0.003968655 0.000347662 -0.002517342 0.003542926 0.000038456 0.001655907 -0.001716257 -0.000002801 0.000545275 0.003961227 -0.000146331 -0.002376498 0.003990981 0.000240264 -0.000784090 -0.001889284 -0.001747835 0.003861816 0.001214095 -0.000094242 -0.000702089 -0.003640312 0.001115045 -0.004347970 -0.000133672 0.000212244 -0.006946519 0.000655805 -0.006814790 0.063072542 0.012519800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -651.958643264951 -651.958928918010 -0.000285653059 -651.958919121401 0.000009796609 -651.958933530665 -0.000014409264 -651.958933775976 -0.000000245311 -651.959061366502 -0.000127590526 -651.959061449834 -0.000000083332 -651.959061484315 -0.000000034481 -651.959061619200 -0.000000134885 -651.959061630442 -0.000000011242 -651.959061631346 -0.000000000904 -651.959061631389 -0.000000000043 -651.959061631418 -0.000000000029 -651.959061631 13 6.486250900208e+02 -3.433830234167e+03 1.174072731519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760508 -9.984267 -9.940010 -9.934548 -9.933241 -9.930974 -9.929231 -9.925571 -9.922154 -9.921747 -9.920127 -9.919658 -9.919440 -9.919185 -9.918370 -9.918319 -0.950281 -0.817846 -0.786029 -0.749147 -0.722257 -0.702471 -0.674492 -0.664681 -0.604858 -0.579672 -0.573086 -0.551499 -0.521984 -0.491546 -0.480082 -0.460004 -0.442865 -0.432754 -0.418701 -0.397637 -0.395424 -0.392343 -0.379113 -0.376571 -0.361212 -0.359513 -0.347732 -0.339311 -0.331470 -0.326026 -0.307467 -0.300040 -0.290149 -0.268463 -0.250744 -0.221220 -0.206798 -0.203719 -0.107601 -0.082185 -0.059718 -0.034715 -0.013391 0.021632 0.072135 0.089737 0.097117 0.101680 0.109174 0.118051 0.119337 0.125479 0.132324 0.146480 0.150663 0.155455 0.179425 0.190048 0.199836 0.205602 0.211421 0.215354 0.218564 0.237699 0.243712 0.250015 0.254267 0.264511 0.270738 0.284550 0.293457 0.302759 0.311993 0.316996 0.319135 0.327448 0.333854 0.340096 0.350453 0.354709 0.359741 0.365614 0.366822 0.372212 0.375256 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2.787822 2.866744 2.974088 2.945902 2.951552 2.896521 2.921208 2.915501 2.914105 2.929075 2.666460 2.920174 2.637159 2.892718 2.747767 2.788684 2.917991 2.729414 3.150096 2.815854 2.833934 2.835241 2.890665 2.898710 5.031507 57.413390 57.406301 57.405372 57.402374 57.402435 57.401363 57.404629 57.411471 57.405959 57.398514 57.405672 57.397025 57.396813 57.385270 57.375104 105.844497 6.486250900208D+02 PT1470.700S 2018-04-19T23:59:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O C C C C C C C C C C C C C C C H H H H H H H H H H -0.161399 0.114476 0.181770 0.413279 0.399609 0.211202 -0.456021 -0.476738 -0.370490 -0.435176 -0.444620 -0.395904 -0.240783 -0.268468 -0.244788 -0.274233 0.242408 0.243264 0.274755 0.248277 0.246830 0.267759 0.239556 0.238886 0.236561 0.209988 0.00000 -9.93097 -9.92923 -9.92557 -9.92215 -9.92175 -9.92013 -9.91966 -9.91944 -9.91919 -9.91837 -9.91832 -0.95028 -0.81785 -0.78603 -0.74915 -0.72226 -0.70247 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76051 -9.98427 -9.94001 -9.93455 -9.93324 -9.93097 -9.92923 -9.92557 -9.92215 -9.92175 -9.92013 -9.91966 -9.91944 -9.91919 -9.91837 -9.91832 -0.95028 -0.81785 -0.78603 -0.74915 -0.72226 -0.70247 -0.67449 -0.66468 -0.60486 -0.57967 -0.57309 -0.55150 -0.52198 -0.49155 -0.48008 -0.46000 -0.44286 -0.43275 -0.41870 -0.39764 -0.39542 -0.39234 -0.37911 -0.37657 -0.36121 -0.35951 -0.34773 -0.33931 -0.33147 -0.32603 -0.30747 -0.30004 -0.29015 -0.26846 -0.25074 -0.22122 -0.20680 -0.20372 -0.10760 -0.08218 -0.05972 -0.03472 -0.01339 0.02163 0.07214 0.08974 0.09712 0.10168 0.10917 0.11805 0.11934 0.12548 0.13232 0.14648 0.15066 0.15546 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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 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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 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 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|26 H 1S|2S 1.13256 0.85913 0.97843 0.86946 1.13779 1.13465 1.08400 0.32894 0.29771 0.38390 1.17434 0.81369 0.74758 0.52233 0.91165 0.91331 0.77118 -0.09945 -0.10766 0.21270 1.17434 0.81375 0.74863 0.48728 0.90628 0.91731 0.78045 -0.12649 -0.10482 0.20789 1.17435 0.81383 0.75510 0.44686 0.92341 0.91348 0.77092 -0.10012 -0.32702 0.20580 1.17436 0.81382 0.75495 0.45366 0.92361 0.91408 0.76673 -0.18437 -0.22976 0.20727 1.17435 0.81383 0.75040 0.46875 0.91863 0.89584 0.79256 -0.10339 -0.10297 0.20225 1.17437 0.81398 0.75045 0.56748 0.92998 0.92661 0.76060 0.15058 0.14027 0.24837 1.17437 0.81397 0.75079 0.57161 0.94077 0.91800 0.75722 0.19384 0.11157 0.24442 1.17438 0.81395 0.75303 0.55831 0.93328 0.91705 0.76375 0.09817 0.13983 0.24056 1.17440 0.81397 0.75553 0.56884 0.91686 0.94533 0.74235 0.07839 0.19256 0.24128 1.17438 0.81399 0.75207 0.56601 0.91694 0.93792 0.75865 0.09549 0.17383 0.24932 1.17441 0.81398 0.75648 0.57316 0.92988 0.93840 0.73019 0.10762 0.14023 0.21573 1.17439 0.81412 0.75360 0.53680 0.94342 0.91253 0.75769 0.13857 -0.02420 0.23701 1.17441 0.81412 0.75434 0.53603 0.91870 0.93115 0.75691 0.00749 0.12574 0.23995 1.17441 0.81413 0.75481 0.54193 0.94172 0.91332 0.75016 0.14209 -0.02363 0.23536 1.17462 0.81384 0.79028 0.53750 0.86430 0.86577 0.75768 0.18072 0.09402 0.18312 0.51537 0.24476 0.51525 0.24418 0.51814 0.20693 0.51556 0.23855 0.51578 0.24113 0.50972 0.21486 0.51492 0.24742 0.51541 0.24910 0.51557 0.25057 0.51254 0.27345 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O C C C C C C C C C C C C C C C H H H H H H H H H H -0.206573 0.140323 0.195360 0.423396 0.405665 0.189760 -0.462694 -0.476563 -0.392304 -0.429516 -0.438611 -0.380096 -0.243953 -0.258829 -0.244298 -0.261866 0.239870 0.240571 0.274930 0.245892 0.243095 0.275418 0.237662 0.235489 0.233866 0.214008 0.00000 -7.15465029e-01 1.46786269e+00 1.01549382e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8185 3.7309 0.2581 4.1586 -79.4085 -93.5441 -97.4071 10.7538 1.5635 -1.6255 10.7114 -3.4242 -7.2872 10.7538 1.5635 -1.6255 -22.1801 79.0868 16.6058 -44.0883 27.8080 11.7755 -0.4737 -3.5151 17.3056 0.8759 -2439.9298 -1719.0117 -154.9956 107.0096 44.9956 202.3513 -101.6226 19.9965 -58.4821 -739.6075 -547.5825 -318.8703 -33.3591 30.3334 10.1808 0 -651.9590616 8.372E-9 8.597E-5 7.9636572,-2.5458087,-5.4178484,7.9952023,1.162396,-1.2085063 C01 [X(C15H10O1)] -0.715465 1.4678627 0.1015494 @ -0.000079127 0.000177929 0.000026888 0.000043169 0.000066576 -0.000012726 -0.000220489 0.000245005 -0.000046124 0.000100514 -0.000080810 0.000026965 0.000043775 -0.000211980 -0.000005211 0.000283598 -0.000130454 -0.000022883 -0.000182386 0.000034340 -0.000025567 0.000127007 0.000129433 0.000020925 0.000021500 -0.000145093 0.000034876 -0.000106761 0.000084218 0.000028731 -0.000019543 0.000067509 0.000007596 -0.000079184 0.000087658 0.000075127 0.000050506 -0.000127163 -0.000072797 0.000033738 -0.000064424 -0.000009737 -0.000006571 0.000033441 0.000004896 -0.000004629 -0.000217523 -0.000006499 0.000044784 0.000001448 0.000011116 -0.000031203 -0.000009000 -0.000031625 0.000105068 0.000005718 -0.000022589 0.000026093 -0.000001961 -0.000004371 -0.000004106 0.000009620 -0.000006748 0.000015717 -0.000027458 -0.000056452 0.000008002 0.000003293 0.000047507 -0.000039679 0.000009906 0.000016350 -0.000014205 -0.000017685 0.000002478 -0.000115587 0.000077459 0.000019874 196.15989999999994 AuxInfo=1/0/N:15,14,13,11,10,12,9,8,7,16,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s3;s4;s5;s6;s10s12;s9;s11s14;s1s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000299447 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C15H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:15,14,13,11,10,12,9,8,7,16,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s3;s4;s5;s6;s10s12;s9;s11s14;s1s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10011.inp" -scrdir="/scratch/" chk=000299447-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 000299447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000375 0.000089 0.015024 0.004233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.085577e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 959.1733870847 180 424 180 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,14,13,11,10,12,9,8,7,16,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s3;s4;s5;s6;s10s12;s9;s11s14;s1s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.739394 0.000000 4.337168 1.465872 0.000000 4.904679 1.445882 2.499067 0.000000 5.758748 2.510105 1.447178 2.864093 0.000000 2.437463 1.444986 2.574901 2.469499 3.858645 0.000000 6.198486 2.505664 2.872427 1.446214 2.455161 3.797874 0.000000 6.537629 2.882016 2.503925 2.459489 1.445435 4.316860 1.379617 0.000000 4.044217 2.553103 1.432245 3.824720 2.460210 3.088075 4.289793 3.784394 0.000000 5.100257 2.490577 3.808783 1.427732 4.290917 2.832416 2.485847 3.751734 5.013668 0.000000 6.640527 3.818530 2.488394 4.291252 1.428280 5.051840 3.750741 2.490786 2.820557 5.717092 0.000000 2.860747 2.480454 3.845469 2.830704 4.988367 1.415145 4.274768 5.136563 4.470236 2.428773 6.286956 0.000000 4.275090 2.879333 4.336895 2.464229 5.172501 2.466279 3.776827 4.922434 5.276232 1.401591 6.574472 1.415091 0.000000 5.227644 3.833527 2.474190 4.963539 2.836307 4.481515 5.120547 4.276707 1.402392 6.255078 2.437695 5.870136 6.636297 0.000000 6.426208 4.337077 2.872086 5.159742 2.462445 5.308178 4.910934 3.776197 2.451540 6.559731 1.400080 6.660987 7.203377 1.423029 0.000000 1.263026 2.590497 3.129176 3.852824 4.526613 1.492939 5.056535 5.311436 3.008778 4.297350 5.447031 2.458542 3.774411 4.272477 5.350744 0.000000 7.080504 3.485502 3.967528 2.189850 3.454860 4.652831 1.096047 2.156226 5.381642 2.688376 4.640441 4.877445 4.086578 6.185536 5.883670 5.989852 0.000000 7.611055 3.977220 3.486287 3.459055 2.191444 5.409781 2.156636 1.096062 4.645505 4.640416 2.700336 6.202666 5.895163 4.889808 4.095117 6.374453 2.499940 0.000000 3.204741 2.802970 2.193081 4.198790 3.455203 2.809772 4.950183 4.672879 1.093322 5.170770 3.909711 4.124336 5.143609 2.149186 3.429759 2.389369 6.022986 5.608926 0.000000 6.172196 3.474348 4.670354 2.176489 4.897011 3.927921 2.685674 4.061749 5.955634 1.096528 6.295838 3.427534 2.172162 7.125068 7.279302 5.386846 2.421463 4.763310 6.195139 0.000000 7.694689 4.685520 3.473912 4.906905 2.177995 5.999130 4.070484 2.696823 3.916513 6.306341 1.096425 7.164780 7.304908 3.436261 2.170311 6.481704 4.774658 2.441335 5.004576 6.735859 0.000000 2.484994 3.456953 4.719002 3.924428 5.957428 2.153677 5.367069 6.200827 5.119948 3.428656 7.196485 1.095500 2.191726 6.508736 7.436607 2.597534 5.954217 7.273873 4.579112 4.344090 8.121338 0.000000 4.920739 3.973707 5.429594 3.458051 6.236827 3.454765 4.658078 5.889171 6.343615 2.173716 7.646849 2.181226 1.094659 7.712850 8.293950 4.630720 4.779884 6.809605 6.147733 2.512497 8.347860 2.531446 0.000000 5.428865 4.715249 3.460697 5.936677 3.930482 5.139278 6.186383 5.368775 2.164779 7.166734 3.428913 6.515330 7.413738 1.095148 2.186360 4.667998 7.256563 5.963612 2.464598 8.082089 4.340989 7.023643 8.465592 0.000000 7.356564 5.431992 3.967124 6.226375 3.456154 6.380136 5.879379 4.658451 3.441490 7.634564 2.171045 7.743986 8.298044 2.187985 1.095153 6.331100 6.799829 4.789867 4.327343 8.323506 2.507854 8.496901 9.388233 2.519028 0.000000 2.060753 2.812692 2.887640 4.159812 4.176815 2.215874 5.141233 5.134442 2.562208 4.870855 4.894537 3.395628 4.589265 3.627865 4.676122 1.115033 6.141766 6.127118 2.132556 5.932132 5.925061 3.644427 5.515776 3.997250 5.592450 0.000000 C15H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,14,13,11,10,12,9,8,7,16,5,4,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5s7;s3;s4;s5;s6;s10s12;s9;s11s14;s1s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8350658 0.4882517 0.3127087 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= 6786 NPrTT= 35346 LenC2= 6331 LenP2D= 21891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.06D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -651.760246879953 -651.822411056033 -0.062164176080 -651.864763237709 -0.042352181676 -651.549179837579 0.315583400130 -651.936182650747 -0.387002813168 -651.958821571833 -0.022638921087 -651.959044937908 -0.000223366074 -651.959084625484 -0.000039687576 -651.959094327662 -0.000009702178 -651.959113450629 -0.000019122967 -651.959112973465 0.000000477164 -651.959113682062 -0.000000708597 -651.959113693729 -0.000000011666 -651.959113735811 -0.000000042083 -651.959113737050 -0.000000001239 -651.959113737146 -0.000000000096 -651.959113737139 0.000000000007 -651.959113737156 -0.000000000017 -651.959113737 18 6.486248103447e+02 -3.433829778132e+03 1.174072466965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662784. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.40D-15 1.23D-09 XBig12= 8.68D+02 1.68D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.40D-15 1.23D-09 XBig12= 1.41D+02 1.45D+00. 78 vectors produced by pass 2 Test12= 8.40D-15 1.23D-09 XBig12= 1.16D+00 9.72D-02. 78 vectors produced by pass 3 Test12= 8.40D-15 1.23D-09 XBig12= 5.45D-04 1.72D-03. 63 vectors produced by pass 4 Test12= 8.40D-15 1.23D-09 XBig12= 1.65D-07 3.06D-05. 13 vectors produced by pass 5 Test12= 8.40D-15 1.23D-09 XBig12= 2.05D-11 4.03D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.23D-09 XBig12= 3.26D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.910 -10.802 198.723 -7.126 -3.736 66.611 562.123 -23.868 470.136 -25.672 -13.918 104.886 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1392.200S 2018-04-20T00:05:09.000+02:00 -18.76050 -9.98427 -9.94002 -9.93455 -9.93326 -9.93098 -9.92924 -9.92558 -9.92216 -9.92175 -9.92014 -9.91967 -9.91944 -9.91918 -9.91837 -9.91832 -0.95028 -0.81785 -0.78603 -0.74916 -0.72226 -0.70247 -0.67449 -0.66468 -0.60486 -0.57967 -0.57309 -0.55150 -0.52199 -0.49155 -0.48008 -0.46001 -0.44287 -0.43275 -0.41870 -0.39764 -0.39542 -0.39234 -0.37911 -0.37658 -0.36121 -0.35951 -0.34773 -0.33931 -0.33147 -0.32603 -0.30747 -0.30004 -0.29015 -0.26846 -0.25075 -0.22122 -0.20680 -0.20372 -0.10760 -0.08219 -0.05972 -0.03471 -0.01339 0.02163 0.07213 0.08973 0.09710 0.10167 0.10917 0.11805 0.11933 0.12548 0.13232 0.14648 0.15066 0.15546 0.17940 0.19006 0.19983 0.20558 0.21141 0.21535 0.21856 0.23769 0.24367 0.25000 0.25427 0.26449 0.27075 0.28456 0.29344 0.30276 0.31194 0.31700 0.31913 0.32742 0.33384 0.34009 0.35045 0.35470 0.35972 0.36559 0.36680 0.37221 0.37525 0.37952 0.38693 0.39577 0.40304 0.40670 0.41000 0.41656 0.41999 0.43374 0.44627 0.45310 0.46780 0.47376 0.48113 0.50337 0.51041 0.52377 0.52965 0.55314 0.58018 0.58716 0.59168 0.59854 0.61232 0.61582 0.63272 0.64676 0.68101 0.68289 0.69315 0.72640 0.76091 0.77460 0.78835 0.82299 0.83515 0.86749 0.87737 0.88950 0.92392 0.93852 0.95177 0.96171 0.97321 0.98443 0.99085 1.00787 1.01985 1.10803 1.12351 1.15120 1.16566 1.18271 1.19119 1.21799 1.23690 1.25567 1.26829 1.32982 1.40310 1.44663 1.47805 1.68167 22.23931 22.44689 22.48943 22.51493 22.56353 22.57479 22.59400 22.61452 22.67270 22.67723 22.68756 22.74454 22.76152 22.76886 22.78408 41.53077 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O C C C C C C C C C C C C C C C H H H H H H H H H H -0.206588 0.140373 0.195313 0.423218 0.405511 0.189843 -0.462599 -0.476516 -0.392375 -0.429511 -0.438558 -0.380110 -0.243915 -0.258814 -0.244247 -0.261878 0.239874 0.240612 0.274928 0.245898 0.243089 0.275441 0.237645 0.235481 0.233861 0.214024 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 C C C C C C C C C C C C C C C -0.206588 0.140373 0.195313 0.423218 0.405511 0.189843 -0.222725 -0.235904 -0.117447 -0.183613 -0.195469 -0.104670 -0.006269 -0.023333 -0.010386 -0.047854 0.00000 -8.64001120e-01 -1.38899029e+00 3.06568244e-02 2.54910429e+02 -1.08015304e+01 1.98722590e+02 -7.12628307e+00 -3.73638233e+00 6.66107939e+01 -4.4143 -0.6005 0.0007 0.0008 0.0009 10.9696 66.6145 100.2851 114.0729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.6051 100.2819 114.0707 160.6452 224.0980 244.3996 280.4883 324.7264 344.7795 399.1944 413.5242 463.5600 494.0837 500.0717 524.3911 532.0854 561.6407 602.2330 633.2652 706.8562 715.7791 733.5072 759.6097 785.3955 795.5081 811.8580 839.0632 853.6847 885.8371 939.2938 955.8524 969.6698 982.2524 986.3054 989.7162 996.8224 1007.8997 1047.9924 1088.9604 1131.5744 1163.1335 1176.5705 1181.3908 1227.1966 1235.5442 1246.3888 1269.1316 1306.3566 1362.5376 1392.1093 1397.6386 1413.0874 1418.8752 1433.4019 1450.7687 1496.6294 1525.5766 1565.9195 1583.4975 1600.5863 1617.0935 1626.7108 2918.0850 3123.7071 3126.1387 3127.6695 3139.0014 3144.4579 3148.9288 3155.6423 3164.8376 3170.0958 6.0745 4.3099 6.2956 4.6300 3.8698 4.3053 4.8793 3.4050 5.5332 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