Gaussian 09 GINC-KIMIK2125 CBGUSER 000028014 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,11,12,8,9,3,7,6,5,4,10,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.1/rA:23OO1CC3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s1s2s7;s8;s9;s11s12;s3;s3;s6;s6;s7;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17994.inp" -scrdir="/scratch/" chk=000028014.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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 1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 6 10 10 4 5 14 15 6 7 8 9 16 17 10 18 11 19 12 20 13 21 13 22 23 1.4315 1.365 1.219 1.4849 1.5085 1.098 1.0984 1.477 1.3303 1.3865 1.3864 1.0932 1.0939 1.4637 1.0763 1.3948 1.0862 1.3948 1.0863 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 14 3 3 6 3 3 8 1 1 1 4 4 16 4 4 10 5 5 11 5 5 12 1 1 2 8 8 13 9 9 13 11 11 12 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 5 14 15 14 15 15 6 7 7 8 9 9 4 16 17 16 17 17 10 18 18 11 19 19 12 20 20 2 7 7 13 21 21 13 22 22 12 23 23 109.3257 112.9539 109.3263 110.5885 109.6137 109.117 104.9305 121.6891 127.1078 111.2031 119.3843 119.3983 121.2174 103.8205 108.2769 108.984 113.0828 112.3694 109.9948 106.5505 128.3316 125.1179 119.3942 121.222 119.3839 119.3851 121.1837 119.4312 125.8183 109.1002 125.0815 119.998 120.0009 120.0012 120.0041 120.0056 119.9903 120.0012 120.0008 119.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 5 5 14 14 15 15 4 4 14 14 15 15 3 3 3 7 7 7 3 3 6 6 3 3 9 9 3 3 8 8 4 4 18 18 5 5 19 19 5 5 20 20 8 8 21 21 9 9 22 22 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 6 6 6 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 16 17 2 7 6 7 6 7 6 7 8 9 8 9 8 9 1 16 17 1 16 17 10 18 10 18 11 19 11 19 12 20 12 20 1 2 1 2 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 23 0.0392 -120.3883 119.9793 -179.9967 -0.0377 61.9349 -118.0126 -60.3985 119.654 -175.4481 4.6044 -89.976 89.9907 32.1963 -147.837 146.5896 -33.4437 -179.9825 -62.8591 62.4041 -0.0274 117.096 -117.6409 179.9578 0.0077 0.0058 -179.9443 179.9877 -0.067 0.0216 179.9669 -179.983 -0.0722 -0.0169 179.8938 0.0197 179.9791 179.9719 -0.0687 -0.0186 179.9897 -179.9649 0.0434 0.0092 179.9707 -179.9031 0.0584 0.0112 -179.9852 -179.9971 0.0065 -0.0065 179.9899 -179.968 0.0283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4527 LenP2D= 15937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.87D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00216 0.01316 0.01455 0.01656 0.01763 0.02149 0.02157 0.02159 0.02163 0.02175 0.02202 0.02222 0.02227 0.02236 0.04241 0.04880 0.06243 0.06402 0.07443 0.10083 0.11308 0.11427 0.13566 0.14825 0.15971 0.16000 0.16002 0.16011 0.16040 0.16893 0.20442 0.21998 0.22008 0.23631 0.24041 0.24420 0.25360 0.26217 0.28805 0.31676 0.32287 0.33869 0.33956 0.34406 0.34539 0.35184 0.35263 0.35270 0.35276 0.35318 0.35515 0.36394 0.37636 0.40475 0.42397 0.43044 0.46526 0.47075 0.47691 0.48167 0.58264 0.93660 RFO step: Lambda=-3.74492129D-08. 1 2 0.00058192 0.00000016 0.00000014 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.79519 2.72391 2.34663 2.85324 2.89634 2.09544 2.09108 2.87085 2.57510 2.67683 2.68162 2.08789 2.09068 2.80920 2.05953 2.67260 2.07352 2.66845 2.07358 2.67067 2.07058 2.67376 2.07062 2.07019 1.88879 1.98369 1.90263 1.89813 1.89755 1.91939 1.85825 2.13516 2.25413 1.89387 2.10754 2.10187 2.07364 1.84441 1.89293 1.89089 1.96645 1.96411 1.90175 1.92865 2.23102 2.12351 2.10634 2.08779 2.08906 2.10539 2.08699 2.09080 2.12773 1.86906 2.28640 2.09656 2.09130 2.09533 2.09757 2.09119 2.09442 2.08688 2.09821 2.09810 0.00165 -2.11095 2.11042 3.14057 0.00017 0.96784 -2.18299 -1.15167 1.98069 3.11213 -0.03869 -2.22735 0.93232 -0.10501 3.05466 1.92326 -1.20025 3.13100 -1.08804 1.07060 -0.00304 2.06110 -2.06344 -3.13013 0.00927 0.00324 -3.14055 -3.12156 0.01790 0.00224 -3.14148 3.12204 -0.01909 -0.00182 3.14023 -0.00220 3.14074 3.14143 0.00119 -0.00184 3.14042 -3.14130 0.00096 0.00098 -3.14019 -3.14107 0.00094 0.00096 -3.14050 -3.14130 0.00043 -0.00054 3.14092 3.14064 -0.00109 -0.00012 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00017 -0.00005 -0.00011 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00004 0.00004 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00008 0.00006 0.00003 -0.00001 -0.00001 0.00002 0.00014 -0.00012 -0.00002 -0.00001 0.00000 0.00000 0.00007 0.00010 0.00010 -0.00003 -0.00005 -0.00016 0.00000 -0.00006 0.00006 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00006 -0.00007 0.00014 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00004 0.00016 -0.00005 0.00054 0.00060 0.00057 0.00063 0.00049 0.00055 0.00046 0.00043 0.00048 0.00045 0.00049 0.00046 0.00008 0.00023 -0.00004 0.00004 0.00018 -0.00009 -0.00012 -0.00009 -0.00007 -0.00004 0.00001 0.00005 0.00004 0.00007 0.00000 -0.00005 -0.00002 -0.00007 0.00008 -0.00016 0.00005 -0.00019 -0.00001 0.00000 -0.00004 -0.00004 -0.00002 -0.00001 0.00003 0.00004 -0.00004 -0.00009 -0.00004 -0.00010 0.00005 0.00011 0.00004 0.00010 -0.00021 -0.00006 0.00001 0.00003 0.00007 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00002 0.00003 -0.00001 -0.00005 0.00002 -0.00002 0.00005 0.00000 -0.00005 0.00002 0.00001 -0.00002 0.00001 0.00009 0.00009 -0.00002 -0.00005 -0.00010 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00008 -0.00011 -0.00008 -0.00014 0.00012 0.00022 0.00029 0.00024 0.00031 0.00025 0.00032 -0.00078 -0.00084 -0.00075 -0.00082 -0.00080 -0.00086 0.00006 0.00016 -0.00003 0.00000 0.00010 -0.00009 0.00002 0.00000 0.00008 0.00006 0.00000 -0.00002 0.00006 0.00004 -0.00003 0.00000 -0.00009 -0.00006 -0.00013 0.00017 -0.00011 0.00019 -0.00001 -0.00001 0.00001 0.00001 0.00007 0.00000 0.00004 -0.00003 -0.00001 0.00005 -0.00001 0.00005 -0.00002 -0.00008 0.00005 -0.00001 -0.00046 0.00011 -0.00004 -0.00008 0.00005 0.00000 -0.00001 0.00001 0.00005 0.00001 0.00000 0.00006 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00006 0.00010 0.00003 -0.00006 0.00000 0.00000 0.00019 -0.00012 -0.00007 0.00001 0.00001 -0.00002 0.00007 0.00018 0.00019 -0.00005 -0.00010 -0.00025 0.00000 -0.00006 0.00006 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00002 -0.00005 -0.00011 0.00016 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00015 -0.00005 0.00002 0.00007 0.00076 0.00089 0.00081 0.00094 0.00074 0.00087 -0.00032 -0.00040 -0.00028 -0.00037 -0.00031 -0.00040 0.00014 0.00038 -0.00007 0.00004 0.00028 -0.00018 -0.00011 -0.00010 0.00001 0.00002 0.00002 0.00003 0.00010 0.00011 -0.00003 -0.00005 -0.00012 -0.00014 -0.00005 0.00000 -0.00006 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00005 -0.00001 0.00007 0.00001 -0.00005 -0.00004 -0.00005 -0.00005 0.00003 0.00003 0.00010 0.00009 2.79473 2.72402 2.34659 2.85316 2.89639 2.09544 2.09107 2.87086 2.57515 2.67683 2.68162 2.08795 2.09073 2.80919 2.05953 2.67260 2.07352 2.66845 2.07358 2.67066 2.07058 2.67375 2.07063 2.07019 1.88889 1.98363 1.90273 1.89815 1.89749 1.91940 1.85826 2.13535 2.25401 1.89380 2.10755 2.10188 2.07362 1.84448 1.89311 1.89107 1.96640 1.96401 1.90149 1.92865 2.23096 2.12357 2.10635 2.08779 2.08904 2.10540 2.08697 2.09082 2.12768 1.86895 2.28656 2.09655 2.09129 2.09535 2.09758 2.09117 2.09444 2.08687 2.09821 2.09811 0.00158 -2.11109 2.11037 3.14059 0.00025 0.96860 -2.18210 -1.15086 1.98162 3.11287 -0.03782 -2.22767 0.93192 -0.10529 3.05430 1.92295 -1.20065 3.13114 -1.08766 1.07052 -0.00300 2.06138 -2.06362 -3.13023 0.00917 0.00325 -3.14053 -3.12154 0.01793 0.00235 -3.14136 3.12201 -0.01914 -0.00194 3.14010 -0.00225 3.14075 3.14137 0.00119 -0.00186 3.14040 -3.14133 0.00093 0.00104 -3.14021 -3.14099 0.00095 0.00091 -3.14054 -3.14135 0.00038 -0.00051 3.14095 3.14073 -0.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000013 0.002248 0.000582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.877070e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 6 10 10 4 5 14 15 6 7 8 9 16 17 10 18 11 19 12 20 13 21 13 22 23 1.4791 1.4414 1.2418 1.5099 1.5327 1.1089 1.1066 1.5192 1.3627 1.4165 1.4191 1.1049 1.1063 1.4866 1.0899 1.4143 1.0973 1.4121 1.0973 1.4133 1.0957 1.4149 1.0957 1.0955 -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 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 6 4 4 4 5 5 14 3 3 6 3 3 8 1 1 1 4 4 16 4 4 10 5 5 11 5 5 12 1 1 2 8 8 13 9 9 13 11 11 12 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 5 14 15 14 15 15 6 7 7 8 9 9 4 16 17 16 17 17 10 18 18 11 19 19 12 20 20 2 7 7 13 21 21 13 22 22 12 23 23 108.2195 113.6571 109.0129 108.7546 108.7216 109.9732 106.47 122.3357 129.152 108.5106 120.7529 120.4284 118.8107 105.6767 108.4568 108.34 112.6695 112.5352 108.962 110.5037 127.8279 121.6683 120.6843 119.6214 119.6942 120.6299 119.576 119.7941 121.9097 107.0892 131.0011 120.1238 119.8224 120.0538 120.1819 119.8165 120.0016 119.5692 120.2184 120.2124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 10 10 10 6 6 5 5 14 14 15 15 4 4 14 14 15 15 3 3 3 7 7 7 3 3 6 6 3 3 9 9 3 3 8 8 4 4 18 18 5 5 19 19 5 5 20 20 8 8 21 21 9 9 22 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 6 6 6 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 16 17 2 7 6 7 6 7 6 7 8 9 8 9 8 9 1 16 17 1 16 17 10 18 10 18 11 19 11 19 12 20 12 20 1 2 1 2 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 0.0947 -120.9483 120.918 179.9412 0.0099 55.453 -125.0761 -65.986 113.4849 178.3122 -2.2169 -127.6177 53.4181 -6.0164 175.0194 110.1948 -68.7694 179.3932 -62.3402 61.3408 -0.1742 118.0924 -118.2266 -179.343 0.531 0.1856 -179.9404 -178.8521 1.0258 0.1286 -179.9935 178.8798 -1.0939 -0.1042 179.922 -0.126 179.9513 179.9909 0.0682 -0.1052 179.9327 -179.983 0.0549 0.0564 -179.9198 -179.9699 0.0539 0.0549 -179.9374 -179.9831 0.0246 -0.0308 179.9615 179.9454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 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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 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 1.13232 0.85933 0.95391 0.85499 1.08210 1.12979 1.24358 0.23241 0.27377 0.41372 1.13248 0.85920 0.97671 0.83136 1.07616 1.22094 1.10056 0.24331 0.39992 0.36582 1.17415 0.81411 0.71842 0.75678 0.87773 0.95101 0.90170 0.08984 0.31334 0.15458 1.17441 0.81392 0.76895 0.30475 0.90046 0.89187 0.79894 -0.05858 -0.14115 0.06293 1.17435 0.81396 0.75811 0.34371 0.86181 0.93099 0.81910 -0.03552 -0.21833 0.05826 1.17426 0.81411 0.74793 0.64019 0.77659 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-43.0749 213.0300 5.3955 -6.1319 -14.5597 -1.8806 -564.9384 -570.9331 -132.3236 -2.4462 19.3557 -3.2320 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,11,12,8,9,3,7,6,5,4,10,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.1/rA:23OO1CC3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s1s2s7;s8;s9;s11s12;s3;s3;s6;s6;s7;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347765 0.000000 3.837010 4.998690 0.000000 2.389601 3.552482 1.509869 0.000000 4.509712 5.941589 1.532680 2.546756 0.000000 1.479149 3.549972 2.653569 1.519189 3.194274 0.000000 2.355195 2.484774 2.595129 1.362682 3.701927 2.340793 0.000000 5.486270 7.166259 2.564355 3.694005 1.416516 4.046086 4.964540 0.000000 4.713839 5.939086 2.562397 3.091370 1.419053 3.653820 3.946795 2.440829 0.000000 1.441429 1.241782 3.823191 2.342191 4.752745 2.366185 1.486565 5.942143 4.866223 0.000000 6.453476 8.197906 3.867216 4.877426 2.459947 5.061920 6.109977 1.414276 2.822231 6.998776 0.000000 5.808144 7.146522 3.863886 4.435703 2.459582 4.751749 5.312956 2.821261 1.412083 6.108432 2.443914 0.000000 6.596428 8.192997 4.378952 5.181775 2.846410 5.363713 6.259088 2.450241 2.450473 7.073885 1.413256 1.414891 0.000000 4.229840 5.539769 1.108858 2.144792 2.160941 2.975510 3.249568 2.620935 3.458081 4.362516 4.032858 4.619743 4.852560 0.000000 4.517681 5.208913 1.106552 2.139743 2.175362 3.550657 2.726329 3.221901 2.927566 4.160973 4.447512 4.236957 4.859325 1.774759 0.000000 2.107935 4.219936 3.006035 2.196019 2.987013 1.104865 3.098876 3.737905 3.179650 3.105719 4.495750 4.041024 4.628495 3.454067 3.963295 0.000000 2.107532 4.219778 2.998020 2.195497 3.606325 1.106338 3.099593 4.138320 4.362760 3.105470 5.214218 5.392325 5.762732 2.901434 3.971834 1.799749 0.000000 3.387716 2.873456 3.000457 2.205974 4.167164 3.407888 1.089857 5.473247 4.342344 2.258055 6.624307 5.722112 6.732986 3.681428 2.702242 4.117997 4.118755 0.000000 5.747724 7.472512 2.766600 3.954688 2.178752 4.277072 5.254204 1.097260 3.436847 6.236220 2.177526 3.918512 3.441867 2.359135 3.430310 4.169332 4.100286 5.764588 0.000000 4.357593 5.213731 2.761507 2.888809 2.180566 3.591528 3.382831 3.436157 1.097290 4.262235 3.919515 2.176657 3.442919 3.822693 2.921593 3.239530 4.493278 3.667757 4.345055 0.000000 7.310969 9.157408 4.740761 5.794474 3.449206 5.886486 7.073582 2.177624 3.917923 7.941267 1.095704 3.438721 2.179194 4.710411 5.328524 5.329972 5.882853 7.606114 2.502736 5.015211 0.000000 6.276490 7.428799 4.736890 5.125626 3.449392 5.408374 5.818843 3.916979 2.175606 6.505922 3.438130 1.095727 2.180125 5.588327 5.014991 4.638441 6.162967 6.169130 5.014233 2.502132 4.346380 0.000000 7.533188 9.148164 5.474433 6.245497 3.941906 6.342881 7.300468 3.443963 3.443652 8.057395 2.180786 2.182196 1.095496 5.927182 5.932810 5.527312 6.730696 7.772677 4.347184 4.347794 2.513359 2.514043 0.000000 2.1788323 0.3719929 0.3613578 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= 147 147 147 147 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4498 LenP2D= 15769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.02D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -574.607875294151 -574.564959056030 0.042916238121 -574.747060063867 -0.182101007837 -574.784891783509 -0.037831719643 -574.840522457788 -0.055630674279 -574.844877709140 -0.004355251352 -574.845168153303 -0.000290444163 -574.845228009574 -0.000059856271 -574.845233983289 -0.000005973714 -574.845303377872 -0.000069394583 -574.845303478031 -0.000000100159 -574.845303515548 -0.000000037517 -574.845303577948 -0.000000062400 -574.845303586933 -0.000000008985 -574.845303587512 -0.000000000579 -574.845303587542 -0.000000000030 -574.845303587547 -0.000000000006 -574.845303588 17 5.730973150363e+02 -2.788249970455e+03 9.162154584939e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943071. IVT= 88196 IEndB= 88196 NGot= 4160749568 MDV= 4096527898 LenX= 4096527898 LenY= 4096504957 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.26331276e+00 2.36604807e-01 -9.90082136e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.016407510 0.035705534 0.024018894 -0.043422185 -0.007022675 0.021594055 0.003366447 -0.004407854 -0.013186652 0.035361729 -0.005231942 -0.022661620 -0.020814067 0.000010930 -0.016703270 0.008439519 0.009948143 0.001330349 -0.006130637 -0.003842971 0.001828792 0.007161368 0.013882272 0.002903876 0.004607290 -0.013271917 0.006424423 0.000064952 -0.034340869 -0.015180680 0.006000073 0.011807545 0.002078864 0.004355480 -0.010642874 0.005910474 0.011243906 0.000769100 0.007425915 0.000975743 0.006640256 -0.004163594 -0.003067871 -0.004522953 -0.000303315 0.006628788 0.003313806 0.003504172 0.001047520 0.007616747 -0.003898969 -0.003254360 -0.006962178 -0.001449746 -0.003282094 0.004760684 -0.004577126 -0.004475752 -0.004864627 -0.002029291 0.003436981 0.005700654 0.000832763 0.002645257 -0.005359974 0.002819726 0.005519422 0.000315163 0.003481959 0.043422185 0.012286739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -574.862324899732 -574.862396395522 -0.000071495790 -574.862395164367 0.000001231155 -574.862614438228 -0.000219273861 -574.862614350245 0.000000087983 -574.862614423909 -0.000000073663 -574.862615187972 -0.000000764064 -574.862615197351 -0.000000009379 -574.862615198731 -0.000000001380 -574.862615198814 -0.000000000083 -574.862615198830 -0.000000000016 -574.862615198826 0.000000000004 -574.862615199 12 5.720272937536e+02 -2.754874195617e+03 9.002385984252e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943071. IVT= 88196 IEndB= 88196 NGot= 4160749568 MDV= 4096527898 LenX= 4096527898 LenY= 4096504957 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O 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 -18.802018 -18.756803 -10.025769 -9.973233 -9.956821 -9.937087 -9.936408 -9.931406 -9.922202 -9.921889 -9.921550 -9.920547 -9.920237 -1.000193 -0.938696 -0.798769 -0.769617 -0.713976 -0.689697 -0.671688 -0.645365 -0.563255 -0.552559 -0.528380 -0.515543 -0.476150 -0.459046 -0.447346 -0.427052 -0.421628 -0.416915 -0.388972 -0.386280 -0.377971 -0.363744 -0.361285 -0.357932 -0.334234 -0.320272 -0.314323 -0.309874 -0.264664 -0.246345 -0.241962 -0.235953 -0.225905 -0.089119 -0.055883 -0.051833 0.016741 0.035656 0.072083 0.078476 0.081546 0.099624 0.108042 0.118211 0.119079 0.128463 0.135467 0.138959 0.152260 0.157624 0.163962 0.174613 0.181704 0.194632 0.199755 0.218132 0.231061 0.244454 0.246315 0.251869 0.266810 0.280833 0.294032 0.309616 0.317401 0.323924 0.326786 0.343687 0.348008 0.354264 0.359298 0.363416 0.378056 0.390673 0.393166 0.402588 0.406677 0.414760 0.426772 0.430433 0.442259 0.460824 0.473260 0.481370 0.494411 0.496776 0.514283 0.542103 0.582792 0.601787 0.612799 0.639125 0.664329 0.676710 0.701841 0.725860 0.749565 0.757902 0.792174 0.795559 0.821446 0.848670 0.883904 0.898396 0.904668 0.911551 0.921324 0.964891 0.977031 1.002916 1.027836 1.080880 1.091811 1.113465 1.126377 1.157229 1.204610 1.249113 1.301712 1.322867 1.341310 1.471664 1.623365 1.726186 22.266254 22.366821 22.458199 22.526777 22.538607 22.555601 22.619925 22.650291 22.662795 22.698114 22.759376 41.489545 41.548928 29.116417 29.117097 15.957359 15.956972 15.955295 15.955898 15.955937 15.953428 15.955213 15.955650 15.955946 15.956194 15.954857 2.438020 2.717079 1.489049 1.654949 1.613282 1.605530 1.693827 1.609756 1.431838 1.531077 1.526602 1.702917 1.058078 1.363847 1.145228 1.270150 1.290770 1.401112 1.214754 1.440153 1.674202 1.491698 1.583507 1.679083 1.143988 1.493477 1.403392 2.095238 1.613140 2.098425 1.142495 1.226301 2.424422 1.776506 1.363678 1.431295 2.040010 1.932901 1.390104 1.333435 1.202423 1.352308 1.702788 1.209745 1.148220 1.193493 1.196807 1.234256 1.449132 1.311171 2.029637 1.419481 1.596163 0.993570 1.312853 1.221831 1.166402 1.741023 1.282414 1.300967 1.347637 1.461490 1.694642 1.939587 1.863557 1.878750 1.483256 1.618292 1.706175 1.663556 1.565703 1.534205 1.742792 1.746503 1.664858 2.011274 1.638621 2.016680 1.801036 2.097858 1.800381 2.000849 1.749549 2.211010 2.912977 2.103183 2.076908 2.501983 2.291405 1.840321 3.409697 2.033152 2.611796 2.356825 2.326734 2.626417 2.326577 2.595706 2.564689 2.673817 2.596962 2.718873 2.936101 2.901110 2.784209 2.901359 2.958531 3.011085 3.063950 2.928270 2.988285 2.960851 2.746597 2.662123 2.667955 2.528902 2.662339 2.707630 2.722147 2.738650 2.761059 2.900271 5.054514 5.314711 57.410729 57.405744 57.401862 57.409162 57.404741 57.393767 57.401647 57.390991 57.395781 57.389461 57.381682 105.849675 105.841557 5.720272937536D+02 PT1423.700S 2017-04-29T23:13:06.000+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 O O C C C C C C C C C C C H H H H H H H H H H -0.175912 -0.206473 -0.751654 0.483498 0.493549 -0.434244 -0.532133 -0.399037 -0.409191 0.167042 -0.238380 -0.226953 -0.240971 0.233232 0.244070 0.266257 0.238401 0.295024 0.238732 0.245385 0.235522 0.235863 0.238372 0.00000 -9.93709 -9.93641 -9.93141 -9.92220 -9.92189 -9.92155 -9.92055 -9.92024 -1.00019 -0.93870 -0.79877 -0.76962 -0.71398 -0.68970 -0.67169 -0.64536 -0.56326 -0.55256 -0.52838 -0.51554 -0.47615 -0.45905 -0.44735 -0.42705 -0.42163 -0.41692 -0.38897 -0.38628 -0.37797 -0.36374 -0.36129 -0.35793 -0.33423 -0.32027 -0.31432 -0.30987 -0.26466 -0.24635 -0.24196 -0.23595 -0.22591 -0.08912 -0.05588 -0.05183 0.01674 0.03566 0.07208 0.07848 0.08155 0.09962 0.10804 0.11821 0.11908 0.12846 0.13547 0.13896 0.15226 0.15762 0.16396 0.17461 0.18170 0.19463 0.19976 0.21813 0.23106 0.24445 0.24632 0.25187 0.26681 0.28083 0.29403 0.30962 0.31740 0.32392 0.32679 0.34369 0.34801 0.35426 0.35930 0.36342 0.37806 0.39067 0.39317 0.40259 0.40668 0.41476 0.42677 0.43043 0.44226 0.46082 0.47326 0.48137 0.49441 0.49678 0.51428 0.54210 0.58279 0.60179 0.61280 0.63912 0.66433 0.67671 0.70184 0.72586 0.74957 0.75790 0.79217 0.79556 0.82145 0.84867 0.88390 0.89840 0.90467 0.91155 0.92132 0.96489 0.97703 1.00292 1.02784 1.08088 1.09181 1.11347 1.12638 1.15723 1.20461 1.24911 1.30171 1.32287 1.34131 1.47166 1.62336 1.72619 22.26625 22.36682 22.45820 22.52678 22.53861 22.55560 22.61993 22.65029 22.66280 22.69811 22.75938 41.48954 41.54893 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80202 -18.75680 -10.02577 -9.97323 -9.95682 -9.93709 -9.93641 -9.93141 -9.92220 -9.92189 -9.92155 -9.92055 -9.92024 -1.00019 -0.93870 -0.79877 -0.76962 -0.71398 -0.68970 -0.67169 -0.64536 -0.56326 -0.55256 -0.52838 -0.51554 -0.47615 -0.45905 -0.44735 -0.42705 -0.42163 -0.41692 -0.38897 -0.38628 -0.37797 -0.36374 -0.36129 -0.35793 -0.33423 -0.32027 -0.31432 -0.30987 -0.26466 -0.24635 -0.24196 -0.23595 -0.22591 -0.08912 -0.05588 -0.05183 0.01674 0.03566 0.07208 0.07848 0.08155 0.09962 0.10804 0.11821 0.11908 0.12846 0.13547 0.13896 0.15226 0.15762 0.16396 0.17461 0.18170 0.19463 0.19976 0.21813 0.23106 0.24445 0.24632 0.25187 0.26681 0.28083 0.29403 0.30962 0.31740 0.32392 0.32679 0.34369 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 1.13249 0.85919 0.96190 0.88842 1.05664 1.11996 1.21159 0.25787 0.31611 0.41481 1.13255 0.85913 0.98153 0.84335 1.05559 1.15136 1.16467 0.24390 0.37904 0.39767 1.17420 0.81413 0.71846 0.74717 0.85874 0.94693 0.89606 0.09352 0.30168 0.15272 1.17450 0.81397 0.76713 0.35844 0.88597 0.84268 0.81440 -0.05823 -0.04882 -0.02153 1.17442 0.81403 0.75508 0.39338 0.86619 0.87085 0.83750 -0.06239 -0.12171 -0.00731 1.17436 0.81413 0.74339 0.67925 0.76356 0.93959 0.90971 0.09750 0.15170 0.15901 1.17435 0.81409 0.74874 0.58543 0.87394 0.90007 0.85713 0.09471 0.23230 0.23547 1.17440 0.81406 0.75189 0.55898 0.88738 0.87194 0.85158 0.10707 0.20279 0.22124 1.17438 0.81405 0.75089 0.55706 0.90154 0.87199 0.84099 0.14365 0.19125 0.13281 1.17466 0.81400 0.80578 0.25313 0.86685 0.76792 0.80492 0.07629 0.09827 0.14822 1.17442 0.81415 0.75646 0.52142 0.89461 0.87310 0.83414 0.11610 0.13495 0.09602 1.17442 0.81415 0.75696 0.52149 0.88197 0.87293 0.84719 0.01249 0.14444 0.18839 1.17442 0.81417 0.75579 0.53661 0.90207 0.85697 0.84251 0.14603 0.06067 0.15466 0.50748 0.26467 0.50826 0.24243 0.50637 0.23382 0.50733 0.25361 0.50933 0.20576 0.51617 0.25139 0.51456 0.24301 0.51564 0.25374 0.51541 0.25292 0.51530 0.25083 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 O O C C C C C C C C C C C H H H H H H H H H H -0.218984 -0.208778 -0.703610 0.471492 0.479967 -0.432187 -0.516214 -0.441323 -0.378607 0.189968 -0.215362 -0.214429 -0.243908 0.227842 0.249318 0.259809 0.239055 0.284914 0.232444 0.242427 0.230625 0.231671 0.233872 0.00000 2.32058243e+00 4.78563564e-01 -9.64828408e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8983 1.2164 -2.4523 6.5026 -99.4435 -71.5285 -73.9301 -2.0036 11.0378 -2.3319 -17.8095 10.1055 7.7040 -2.0036 11.0378 -2.3319 157.1626 12.1836 1.3973 6.0255 36.8669 -13.2934 5.6347 -1.4449 -3.3550 -12.6293 -3688.0738 -390.5515 -406.4588 -188.8364 199.0559 -126.4893 21.7643 15.1008 24.5658 -619.6116 -617.9873 -119.9750 -2.6461 12.3899 -40.2076 0 -574.8626152 4.168E-9 3.082E-5 -13.2409152,7.5131915,5.7277237,-1.4896444,8.2063669,-1.7337213 C01 [X(C11H10O2)] 2.3205824 0.4785636 -0.9648284 @ 0.000118566 0.000021186 -0.000059153 0.000001525 0.000009136 0.000008840 -0.000027172 -0.000020063 -0.000014365 0.000062108 0.000025039 -0.000010509 -0.000009082 -0.000002151 -0.000007786 -0.000174459 -0.000055682 0.000067666 -0.000013725 -0.000005190 0.000009510 0.000008161 0.000001838 0.000006553 0.000012046 0.000000820 0.000013555 -0.000013410 -0.000023766 -0.000007792 -0.000000005 0.000002854 0.000000107 0.000000890 0.000004379 -0.000003452 -0.000003086 0.000002556 0.000001001 0.000005000 -0.000000499 0.000002171 -0.000002662 0.000000295 0.000001351 0.000020174 0.000017939 -0.000000115 0.000020053 0.000014749 -0.000003845 0.000004029 -0.000005427 0.000000112 -0.000003176 0.000000583 -0.000003524 -0.000005113 0.000000375 -0.000000175 -0.000000928 0.000004566 -0.000002829 -0.000001130 0.000002831 0.000003717 0.000001395 0.000003632 -0.000001040 164.11649999999997 AuxInfo=1/0/N:13,11,12,8,9,3,7,6,5,4,10,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.1/rA:23OO1CC3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s1s2s7;s8;s9;s11s12;s3;s3;s6;s6;s7;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000028014 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,11,12,8,9,3,7,6,5,4,10,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.1/rA:23OO1CC3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s1s2s7;s8;s9;s11s12;s3;s3;s6;s6;s7;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25676.inp" -scrdir="/scratch/" chk=000028014-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000028014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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| 0.000200 0.000047 0.069817 0.026657 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.861936e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 707.7456877280 150 352 150 46 46 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 23 23 23 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 0 164.11649999999997 AuxInfo=1/0/N:13,11,12,8,9,3,7,6,5,4,10,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.1/rA:23OO1CC3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s1s2s7;s8;s9;s11s12;s3;s3;s6;s6;s7;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347765 0.000000 3.837010 4.998690 0.000000 2.389601 3.552482 1.509869 0.000000 4.509712 5.941589 1.532680 2.546757 0.000000 1.479148 3.549972 2.653569 1.519189 3.194274 0.000000 2.355195 2.484774 2.595129 1.362682 3.701927 2.340794 0.000000 5.486269 7.166259 2.564355 3.694005 1.416516 4.046086 4.964540 0.000000 4.713839 5.939086 2.562397 3.091370 1.419052 3.653820 3.946795 2.440828 0.000000 1.441430 1.241781 3.823192 2.342191 4.752745 2.366185 1.486565 5.942143 4.866223 0.000000 6.453476 8.197906 3.867216 4.877426 2.459947 5.061920 6.109977 1.414277 2.822230 6.998776 0.000000 5.808143 7.146522 3.863886 4.435702 2.459581 4.751749 5.312956 2.821261 1.412083 6.108432 2.443914 0.000000 6.596427 8.192996 4.378952 5.181775 2.846410 5.363714 6.259088 2.450241 2.450473 7.073885 1.413255 1.414892 0.000000 4.229839 5.539768 1.108858 2.144792 2.160941 2.975510 3.249567 2.620935 3.458081 4.362516 4.032859 4.619743 4.852560 0.000000 4.517681 5.208913 1.106551 2.139743 2.175361 3.550657 2.726329 3.221900 2.927566 4.160973 4.447512 4.236957 4.859325 1.774759 0.000000 2.107935 4.219936 3.006035 2.196019 2.987013 1.104866 3.098876 3.737905 3.179650 3.105719 4.495750 4.041024 4.628495 3.454067 3.963294 0.000000 2.107531 4.219777 2.998019 2.195497 3.606326 1.106338 3.099593 4.138320 4.362760 3.105470 5.214219 5.392325 5.762732 2.901433 3.971833 1.799750 0.000000 3.387716 2.873456 3.000457 2.205974 4.167164 3.407888 1.089856 5.473247 4.342344 2.258055 6.624307 5.722112 6.732987 3.681428 2.702242 4.117997 4.118754 0.000000 5.747723 7.472511 2.766600 3.954688 2.178752 4.277072 5.254204 1.097260 3.436846 6.236220 2.177526 3.918512 3.441867 2.359135 3.430310 4.169332 4.100287 5.764588 0.000000 4.357593 5.213731 2.761508 2.888809 2.180565 3.591528 3.382831 3.436158 1.097291 4.262235 3.919515 2.176657 3.442920 3.822693 2.921592 3.239530 4.493277 3.667758 4.345055 0.000000 7.310969 9.157408 4.740762 5.794474 3.449206 5.886487 7.073583 2.177625 3.917923 7.941267 1.095704 3.438721 2.179194 4.710412 5.328524 5.329972 5.882854 7.606114 2.502737 5.015211 0.000000 6.276490 7.428798 4.736890 5.125626 3.449391 5.408374 5.818843 3.916979 2.175606 6.505922 3.438130 1.095727 2.180125 5.588328 5.014991 4.638441 6.162967 6.169130 5.014233 2.502132 4.346380 0.000000 7.533187 9.148164 5.474433 6.245496 3.941905 6.342881 7.300467 3.443962 3.443651 8.057395 2.180786 2.182195 1.095495 5.927182 5.932809 5.527312 6.730697 7.772677 4.347184 4.347794 2.513359 2.514043 0.000000 C11H10O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,11,12,8,9,3,7,6,5,4,10,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.1/rA:23OO1CC3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s1s2s7;s8;s9;s11s12;s3;s3;s6;s6;s7;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1788321 0.3719929 0.3613578 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= 4851 NPrTT= 25056 LenC2= 4498 LenP2D= 15769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.02D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -574.642997359637 -574.565945991478 0.077051368159 -574.758697111751 -0.192751120273 -574.782205321497 -0.023508209745 -574.851404415046 -0.069199093550 -574.862026707035 -0.010622291988 -574.862509958935 -0.000483251900 -574.862550213163 -0.000040254228 -574.862551813733 -0.000001600570 -574.862583344511 -0.000031530778 -574.862583389645 -0.000000045134 -574.862583472994 -0.000000083349 -574.862583526658 -0.000000053664 -574.862583543787 -0.000000017129 -574.862583545703 -0.000000001916 -574.862583545743 -0.000000000040 -574.862583545769 -0.000000000026 -574.862583546 17 5.720274205618e+02 -2.754874151399e+03 9.002384595632e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861772. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.64D-15 1.39D-09 XBig12= 3.17D+02 9.09D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.64D-15 1.39D-09 XBig12= 1.04D+02 2.14D+00. 69 vectors produced by pass 2 Test12= 6.64D-15 1.39D-09 XBig12= 6.03D-01 1.33D-01. 69 vectors produced by pass 3 Test12= 6.64D-15 1.39D-09 XBig12= 4.62D-04 2.30D-03. 46 vectors produced by pass 4 Test12= 6.64D-15 1.39D-09 XBig12= 6.88D-08 2.70D-05. 9 vectors produced by pass 5 Test12= 6.64D-15 1.39D-09 XBig12= 5.17D-12 2.63D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.39D-09 XBig12= 1.04D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 333 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.351 8.492 105.665 -24.254 -5.683 83.264 301.165 35.826 215.382 -71.440 -22.719 152.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT906.300S 2017-04-29T23:17:13.000+02:00 -18.80204 -18.75681 -10.02579 -9.97324 -9.95683 -9.93708 -9.93640 -9.93142 -9.92219 -9.92188 -9.92154 -9.92054 -9.92023 -1.00020 -0.93870 -0.79876 -0.76962 -0.71398 -0.68970 -0.67169 -0.64537 -0.56325 -0.55256 -0.52839 -0.51554 -0.47613 -0.45905 -0.44735 -0.42705 -0.42162 -0.41692 -0.38898 -0.38628 -0.37797 -0.36375 -0.36129 -0.35794 -0.33423 -0.32027 -0.31432 -0.30988 -0.26467 -0.24636 -0.24196 -0.23595 -0.22591 -0.08912 -0.05588 -0.05183 0.01674 0.03563 0.07209 0.07848 0.08157 0.09962 0.10804 0.11821 0.11908 0.12847 0.13547 0.13896 0.15225 0.15762 0.16396 0.17461 0.18170 0.19463 0.19975 0.21812 0.23104 0.24441 0.24626 0.25188 0.26681 0.28084 0.29404 0.30963 0.31740 0.32393 0.32679 0.34368 0.34801 0.35428 0.35931 0.36343 0.37808 0.39071 0.39316 0.40259 0.40672 0.41475 0.42673 0.43044 0.44227 0.46080 0.47326 0.48138 0.49441 0.49680 0.51426 0.54211 0.58279 0.60178 0.61281 0.63910 0.66434 0.67669 0.70182 0.72585 0.74956 0.75790 0.79218 0.79551 0.82147 0.84868 0.88390 0.89841 0.90469 0.91153 0.92132 0.96489 0.97703 1.00292 1.02781 1.08088 1.09181 1.11345 1.12639 1.15722 1.20461 1.24911 1.30171 1.32288 1.34134 1.47168 1.62335 1.72615 22.26626 22.36682 22.45819 22.52679 22.53862 22.55559 22.61993 22.65030 22.66281 22.69811 22.75939 41.48953 41.54892 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 O O C C C C C C C C C C C H H H H H H H H H H -0.218900 -0.208758 -0.703617 0.471601 0.480023 -0.432358 -0.516184 -0.441336 -0.378550 0.189857 -0.215345 -0.214409 -0.243929 0.227833 0.249324 0.259811 0.239081 0.284920 0.232418 0.242390 0.230603 0.231650 0.233874 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.218900 -0.208758 -0.226460 0.471601 0.480023 0.066535 -0.231264 -0.208918 -0.136160 0.189857 0.015258 0.017241 -0.010055 0.00000 -2.36457338e+00 -8.89527690e-01 -4.02344902e-01 1.65350936e+02 8.49218418e+00 1.05665494e+02 -2.42540190e+01 -5.68259579e+00 8.32640526e+01 -3.3549 -0.0006 0.0004 0.0005 2.3479 10.7243 24.1682 37.7030 65.1747 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 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 23.1862 37.3673 65.1533 172.4544 199.4414 220.9068 261.9262 321.5553 403.7650 426.0599 461.7265 478.0909 573.5319 616.0720 639.4719 661.2471 680.4972 706.1661 755.4477 798.1117 809.1428 855.5487 864.3747 890.8286 915.5358 936.1277 966.6259 979.4021 986.1049 990.9508 999.6100 1026.3352 1080.4415 1085.7519 1129.8510 1164.6761 1169.2260 1174.5309 1189.1959 1205.2069 1276.8760 1295.9240 1332.9463 1335.6310 1382.0007 1440.2740 1446.4566 1455.2337 1483.7188 1594.0424 1612.6539 1641.1342 1704.8882 2977.4786 3003.1929 3033.8243 3060.8301 3117.8198 3119.0711 3135.7318 3147.5022 3165.8120 3213.1134 4.0271 5.1607 5.3675 5.4776 4.7310 3.2256 4.9082 2.1986 2.8118 2.9542 3.0231 6.0038 5.0240 5.8803 3.8282 6.6865 5.1509 1.8170 1.8964 3.5754 5.9328 1.2582 1.7436 2.2195 1.5745 2.0637 5.0039 1.3916 1.9194 5.3035 1.3216 2.2498 2.1338 2.5456 1.0827 1.7113 1.2427 1.0630 1.1163 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