Gaussian 09 GINC-KIMIK2070 CBGUSER 000272052 EM64L-G09RevD.01 15-Mar-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 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,13,12,11,10,9,14,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28OOCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;s1;;s3s4;s3;s4s6;s4;s5;s6;s7;s8;s9s12;s2s8;s10;s11s15;s3;s9;s10;s11;s12;s13;s14;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13522.inp" -scrdir="/scratch/" chk=000272052.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272052 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R29 R30 1 1 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 3 27 14 28 5 6 17 5 7 8 9 7 10 11 12 14 13 18 15 19 16 20 13 21 22 23 24 16 25 26 1.4237 0.9827 1.437 0.9793 1.5253 1.5225 1.1132 1.43 1.4763 1.3915 1.38 1.4282 1.3811 1.3865 1.4145 1.5044 1.4091 1.0893 1.4093 1.0885 1.4081 1.0936 1.3905 1.0904 1.0892 1.1102 1.1074 1.3931 1.0889 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 14 1 1 1 5 5 6 5 5 7 3 3 4 3 3 7 4 4 6 4 4 12 5 5 13 6 6 15 7 7 16 8 8 13 9 9 12 2 2 2 8 8 23 10 10 16 11 11 15 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 27 28 5 6 17 6 17 17 7 8 8 4 9 9 7 10 10 6 11 11 12 14 14 13 18 18 15 19 19 16 20 20 13 21 21 12 22 22 8 23 24 23 24 24 16 25 25 15 26 26 110.6055 110.471 112.7537 112.9868 103.0156 102.4442 112.8083 113.2223 108.0647 119.7609 132.1744 110.4693 127.8254 121.697 110.3182 128.3965 121.285 108.6191 131.3699 119.9963 118.1923 123.0797 118.712 118.2479 121.0432 120.7087 118.3419 121.0322 120.6247 118.6291 121.1326 120.2223 121.485 119.138 119.3769 120.5849 119.3619 120.0524 112.8061 102.9881 107.4056 111.7572 112.4946 108.8608 120.6527 119.2971 120.0497 121.0874 119.0183 119.8936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 27 27 27 28 28 28 1 1 6 6 17 17 1 1 5 5 17 17 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 3 3 10 10 3 3 7 7 4 4 6 6 4 4 14 14 4 4 4 12 12 12 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 10 10 25 25 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 3 3 3 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 16 16 16 16 5 6 17 8 23 24 4 9 4 9 4 9 7 10 7 10 7 10 3 9 3 9 6 11 6 11 12 14 12 14 13 18 13 18 4 11 4 11 15 19 15 19 16 20 16 20 13 21 13 21 2 23 24 2 23 24 12 22 12 22 16 25 16 25 15 26 15 26 9 22 9 22 11 26 11 26 -60.3963 55.182 177.7065 -42.9755 -163.6162 81.5503 124.6332 -56.4117 2.883 -178.1619 -119.179 59.7761 -123.4499 56.339 -1.8592 177.9297 119.9206 -60.2905 -2.8689 178.1012 177.0792 -1.9507 1.6178 -176.9492 -178.3214 3.1116 1.9409 -176.5862 -178.1257 3.3472 -178.2481 1.8949 0.6013 -179.2556 0.2528 179.0111 -179.5536 -0.7953 -179.7051 -0.1098 0.0632 179.6585 179.4508 0.9007 1.0188 -177.5313 -0.6967 179.4574 177.8962 -1.9497 -60.3286 55.1597 177.9796 121.1516 -123.3601 -0.5403 0.68 -179.6531 -179.4625 0.2044 0.4156 -179.8464 -179.1815 0.5565 -0.5512 179.7427 178.0125 -1.6936 -0.642 179.6934 179.2035 -0.461 -0.1762 179.5273 -179.9123 -0.2087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6800 LenP2D= 23288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.76D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00402 0.00677 0.00918 0.01266 0.01378 0.01474 0.01512 0.01635 0.01773 0.01854 0.02021 0.02039 0.02086 0.02092 0.02107 0.02114 0.02144 0.02172 0.02198 0.02213 0.02522 0.05528 0.06654 0.06924 0.07055 0.07375 0.12398 0.13975 0.14407 0.14903 0.15994 0.15998 0.15999 0.15999 0.16001 0.16017 0.16179 0.17109 0.22010 0.22117 0.22367 0.22500 0.23025 0.23713 0.24610 0.24920 0.24956 0.27549 0.29400 0.31126 0.32109 0.32297 0.32607 0.32909 0.34298 0.34479 0.34789 0.34853 0.34901 0.34921 0.34971 0.35007 0.36139 0.37623 0.40431 0.41290 0.41500 0.42540 0.43478 0.44207 0.45718 0.46304 0.47079 0.48286 0.49018 0.49489 0.51013 0.53277 RFO step: Lambda=-1.41840502D-07. 1 2 3 0.00079910 0.00000142 0.00000000 0.00000131 0.00000013 0.00000013 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 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.79149 1.87463 2.79854 1.87148 2.88952 2.88532 2.08999 2.69892 2.81159 2.68793 2.65148 2.69935 2.65171 2.67230 2.68595 2.86786 2.67765 2.06969 2.68037 2.07005 2.67604 2.06584 2.67223 2.07390 2.06991 2.08614 2.09547 2.67654 2.07074 2.07093 1.88688 1.89845 2.00545 2.00162 1.78689 1.78776 1.93732 1.95061 1.88753 2.09211 2.30349 1.92845 2.22824 2.12598 1.92832 2.23605 2.11875 1.89047 2.29979 2.09252 2.05417 2.15067 2.07762 2.06871 2.10169 2.11278 2.07032 2.10224 2.11056 2.07063 2.10804 2.10312 2.12963 2.07172 2.08181 2.09480 2.09733 2.09092 1.99301 1.80654 1.91730 1.93925 1.91548 1.88740 2.09935 2.09323 2.09055 2.11463 2.08294 2.08550 -1.07569 0.98961 3.10566 -0.85241 -2.96303 1.30800 2.24309 -0.93280 0.06113 -3.11477 -2.02322 1.08407 -2.22166 0.90805 -0.03718 3.09253 2.03785 -1.11563 -0.06288 3.11066 3.06886 -0.04079 0.03776 -3.07225 -3.09234 0.08084 0.03930 -3.06115 -3.11489 0.06785 -3.09567 0.04879 0.00811 -3.13061 0.00189 3.11631 -3.12875 -0.01433 -3.12911 0.00114 -0.00055 3.12969 3.12681 0.04169 0.01981 -3.06531 -0.00725 -3.14100 3.09498 -0.03877 -1.15407 0.88116 2.96773 2.02919 -2.21877 -0.13219 0.02443 -3.13520 -3.12006 0.00350 0.00950 3.13941 -3.12069 0.00922 -0.01106 -3.13665 3.07422 -0.05137 -0.02513 3.13444 3.10858 -0.01504 -0.00372 3.12185 -3.13365 -0.00808 0.00002 0.00002 -0.00008 0.00005 0.00002 0.00004 -0.00003 -0.00004 0.00001 -0.00003 -0.00003 -0.00004 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-0.00003 0.00049 0.00033 -0.00001 0.00006 0.00002 0.00008 0.00009 0.00013 0.00006 0.00010 -0.00004 -0.00015 -0.00001 -0.00012 0.00008 -0.00018 0.00000 -0.00026 -0.00014 -0.00017 0.00001 -0.00002 0.00024 0.00033 0.00006 0.00016 -0.00006 -0.00005 -0.00001 0.00000 -0.00009 0.00000 0.00002 0.00011 0.00014 0.00016 0.00012 0.00002 0.00004 0.00000 -0.00013 -0.00003 0.00013 0.00023 -0.00006 0.00009 -0.00016 -0.00001 0.00001 0.00016 0.00000 0.00015 0.00018 0.00008 0.00009 0.00000 0.00002 -0.00012 -0.00013 -0.00027 0.00016 0.00007 -0.00010 0.00011 0.00003 0.00008 -0.00002 -0.00015 -0.00003 -0.00011 -0.00006 -0.00015 -0.00006 -0.00008 -0.00002 0.00012 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00006 0.00002 -0.00003 -0.00004 0.00008 -0.00005 -0.00003 0.00000 0.00008 0.00007 0.00004 0.00005 0.00017 -0.00004 -0.00014 -0.00010 0.00005 -0.00001 -0.00004 0.00001 -0.00007 0.00006 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00000 0.00013 -0.00014 -0.00002 0.00008 -0.00007 0.00001 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00003 -0.00015 0.00012 -0.00006 -0.00005 0.00011 -0.00001 -0.00010 0.00034 -0.00005 -0.00019 0.00002 -0.00005 -0.00008 0.00012 0.00001 -0.00015 0.00014 -0.00014 -0.00013 -0.00011 -0.00290 -0.00276 -0.00289 -0.00046 -0.00019 -0.00052 -0.00025 -0.00031 -0.00005 -0.00002 0.00018 0.00003 0.00023 -0.00020 0.00000 0.00080 0.00056 0.00046 0.00021 -0.00077 -0.00065 -0.00037 -0.00025 -0.00028 0.00003 -0.00072 -0.00041 -0.00038 -0.00006 -0.00009 0.00023 0.00044 0.00034 0.00026 0.00015 -0.00039 -0.00012 -0.00017 0.00010 -0.00028 -0.00023 -0.00015 -0.00010 0.00023 -0.00001 -0.00005 -0.00030 0.00082 0.00065 0.00053 0.00113 0.00096 0.00083 0.00003 -0.00005 -0.00028 -0.00037 0.00019 0.00005 -0.00008 -0.00022 0.00017 -0.00002 0.00013 -0.00007 -0.00011 -0.00003 0.00013 0.00022 -0.00020 0.00000 -0.00006 0.00014 -0.00003 -0.00001 -0.00010 0.00006 0.00013 0.00018 -0.00013 0.00001 0.00000 -0.00010 -0.00008 -0.00003 -0.00006 -0.00008 0.00011 0.00022 0.00015 0.00003 0.00014 0.00004 0.00012 0.00002 -0.00006 0.00004 0.00001 -0.00003 0.00008 -0.00004 0.00001 0.00002 0.00011 -0.00011 -0.00009 -0.00011 0.00009 -0.00015 0.00012 0.00018 0.00000 -0.00002 0.00002 0.00011 -0.00013 0.00003 0.00009 -0.00010 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00015 -0.00018 0.00004 0.00015 -0.00019 0.00005 0.00013 -0.00017 0.00004 0.00004 -0.00008 0.00003 -0.00017 0.00015 -0.00009 -0.00011 0.00020 0.00012 -0.00022 0.00035 0.00008 -0.00029 -0.00002 -0.00008 -0.00012 0.00020 0.00000 -0.00019 0.00019 0.00001 -0.00035 -0.00014 -0.00510 -0.00511 -0.00513 -0.00090 -0.00070 -0.00059 -0.00039 -0.00076 -0.00057 0.00045 0.00049 0.00016 0.00020 0.00029 0.00033 0.00079 0.00061 0.00048 0.00030 -0.00068 -0.00052 -0.00031 -0.00015 -0.00032 -0.00013 -0.00072 -0.00053 -0.00030 -0.00025 -0.00008 -0.00003 0.00031 0.00017 0.00027 0.00013 -0.00016 0.00021 -0.00011 0.00026 -0.00034 -0.00028 -0.00016 -0.00010 0.00014 -0.00002 -0.00003 -0.00019 0.00096 0.00081 0.00065 0.00115 0.00100 0.00083 -0.00010 -0.00008 -0.00015 -0.00014 0.00013 0.00015 -0.00024 -0.00023 0.00019 0.00014 0.00013 0.00008 0.00007 0.00006 0.00022 0.00021 -0.00017 -0.00013 -0.00018 -0.00014 2.79146 1.87462 2.79845 1.87154 2.88965 2.88551 2.08986 2.69893 2.81160 2.68783 2.65140 2.69932 2.65165 2.67221 2.68606 2.86808 2.67780 2.06972 2.68051 2.07009 2.67617 2.06586 2.67216 2.07393 2.06991 2.08611 2.09555 2.67650 2.07076 2.07095 1.88699 1.89834 2.00535 2.00151 1.78698 1.78761 1.93744 1.95078 1.88752 2.09209 2.30351 1.92856 2.22811 2.12601 1.92841 2.23595 2.11877 1.89048 2.29979 2.09250 2.05420 2.15082 2.07745 2.06875 2.10184 2.11259 2.07037 2.10237 2.11039 2.07067 2.10808 2.10304 2.12966 2.07155 2.08195 2.09471 2.09722 2.09112 1.99313 1.80631 1.91764 1.93933 1.91519 1.88739 2.09926 2.09311 2.09075 2.11463 2.08275 2.08570 -1.07567 0.98925 3.10552 -0.85751 -2.96814 1.30287 2.24219 -0.93350 0.06054 -3.11516 -2.02399 1.08350 -2.22121 0.90854 -0.03702 3.09273 2.03814 -1.11530 -0.06209 3.11127 3.06934 -0.04049 0.03708 -3.07277 -3.09266 0.08069 0.03898 -3.06127 -3.11561 0.06732 -3.09598 0.04855 0.00803 -3.13063 0.00220 3.11648 -3.12848 -0.01420 -3.12926 0.00135 -0.00067 3.12995 3.12647 0.04141 0.01965 -3.06541 -0.00711 -3.14101 3.09494 -0.03896 -1.15311 0.88196 2.96838 2.03034 -2.21777 -0.13136 0.02433 -3.13528 -3.12021 0.00336 0.00964 3.13956 -3.12093 0.00899 -0.01088 -3.13652 3.07435 -0.05129 -0.02506 3.13449 3.10880 -0.01483 -0.00390 3.12172 -3.13383 -0.00822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000019 0.005006 0.000799 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.422873e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 3 27 14 28 5 6 17 5 7 8 9 7 10 11 12 14 13 18 15 19 16 20 13 21 22 23 24 16 25 26 1.4772 0.992 1.4809 0.9903 1.5291 1.5268 1.106 1.4282 1.4878 1.4224 1.4031 1.4284 1.4032 1.4141 1.4213 1.5176 1.417 1.0952 1.4184 1.0954 1.4161 1.0932 1.4141 1.0975 1.0953 1.1039 1.1089 1.4164 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 14 1 1 1 5 5 6 5 5 7 3 3 4 3 3 7 4 4 6 4 4 12 5 5 13 6 6 15 7 7 16 8 8 13 9 9 12 2 2 2 8 8 23 10 10 16 11 11 15 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 27 28 5 6 17 6 17 17 7 8 8 4 9 9 7 10 10 6 11 11 12 14 14 13 18 18 15 19 19 16 20 20 13 21 21 12 22 22 8 23 24 23 24 24 16 25 25 15 26 26 108.1101 108.7731 114.9036 114.6843 102.3811 102.4313 111.0002 111.7616 108.1474 119.8693 131.9802 110.4921 127.6687 121.8098 110.4847 128.1162 121.3956 108.3161 131.7681 119.8924 117.6955 123.2243 119.0391 118.5285 120.4178 121.0535 118.6208 120.4496 120.9264 118.6385 120.7817 120.4998 122.0187 118.7009 119.2789 120.0231 120.1681 119.8008 114.1909 103.507 109.8529 111.1111 109.7491 108.1403 120.2838 119.9332 119.7796 121.1593 119.3438 119.4906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 27 27 27 28 28 28 1 1 6 6 17 17 1 1 5 5 17 17 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 3 3 10 10 3 3 7 7 4 4 6 6 4 4 14 14 4 4 4 12 12 12 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 10 10 25 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 3 3 3 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 16 16 16 5 6 17 8 23 24 4 9 4 9 4 9 7 10 7 10 7 10 3 9 3 9 6 11 6 11 12 14 12 14 13 18 13 18 4 11 4 11 15 19 15 19 16 20 16 20 13 21 13 21 2 23 24 2 23 24 12 22 12 22 16 25 16 25 15 26 15 26 9 22 9 22 11 26 11 -61.6322 56.7003 177.9414 -48.8393 -169.7692 74.943 128.5197 -53.4455 3.5023 -178.4629 -115.9221 62.1127 -127.2918 52.0274 -2.1302 177.189 116.7599 -63.9209 -3.6029 178.2275 175.8326 -2.3369 2.1634 -176.0268 -177.1781 4.6317 2.2517 -175.3909 -178.4698 3.8876 -177.3691 2.7956 0.4646 -179.3707 0.1082 178.5513 -179.2643 -0.8212 -179.2846 0.0653 -0.0317 179.3182 179.1532 2.3889 1.135 -175.6293 -0.4154 -179.966 177.3291 -2.2215 -66.1233 50.4865 170.0386 116.2641 -127.1261 -7.574 1.3998 -179.6338 -178.766 0.2004 0.5445 179.875 -178.8022 0.5283 -0.6338 -179.7169 176.14 -2.9432 -1.4398 179.5899 178.1083 -0.862 -0.2133 178.8686 -179.5448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 200.14859999999993 AuxInfo=1/0/N:16,15,13,12,11,10,9,14,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28OOCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;s1;;s3s4;s3;s4s6;s4;s5;s6;s7;s8;s9s12;s2s8;s10;s11s15;s3;s9;s10;s11;s12;s13;s14;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.173967 0.000000 1.423699 5.345998 0.000000 3.486173 3.089073 2.428330 0.000000 2.456251 4.440462 1.525280 1.429971 0.000000 2.457189 4.689002 1.522472 2.359081 2.375966 0.000000 3.474770 3.304425 2.422313 1.476251 2.352304 1.428169 0.000000 4.714789 2.450337 3.740706 1.391464 2.440562 3.728515 2.621787 0.000000 3.141291 5.121849 2.610064 2.454143 1.379974 3.731736 3.670030 2.846232 0.000000 3.152545 5.562911 2.614867 3.674229 3.735119 1.381146 2.448645 4.997913 5.064297 0.000000 4.684935 2.984256 3.732432 2.609062 3.714695 2.437608 1.386487 3.327309 4.986325 2.838680 0.000000 5.087939 3.536473 4.282024 2.407610 2.769844 4.705772 3.845155 1.414474 2.431649 6.059082 4.711865 0.000000 4.459168 4.733795 3.856956 2.798382 2.393881 4.712626 4.248995 2.447141 1.409134 6.091000 5.384136 1.390458 0.000000 5.983109 1.437010 4.967082 2.546468 3.846350 4.571998 3.208773 1.504404 4.348934 5.642126 3.283719 2.511678 3.804327 0.000000 4.459200 5.359216 3.859653 4.246039 4.710580 2.396186 2.791890 5.389248 6.087127 1.409285 2.439119 6.636020 6.929189 5.666603 0.000000 5.073875 4.228552 4.283636 3.836135 4.699031 2.775268 2.403344 4.710269 6.051908 2.434883 1.408128 6.072436 6.632230 4.664057 1.393091 0.000000 1.995024 6.206728 1.113240 3.197604 2.209580 2.212194 3.200895 4.429420 2.995411 3.011452 4.447876 4.852774 4.290639 5.661614 4.313614 4.882495 0.000000 3.071295 6.186283 2.890084 3.445945 2.154339 4.268987 4.503567 3.935504 1.089277 5.494821 5.867861 3.419975 2.177128 5.437985 6.664042 6.814871 3.029755 0.000000 3.098225 6.607472 2.899644 4.511849 4.278296 2.154673 3.440946 5.882760 5.499893 1.088549 3.927179 6.824830 6.671980 6.648183 2.175770 3.421873 3.045191 5.733372 0.000000 5.556542 2.166700 4.586128 2.932681 4.257990 3.439038 2.164797 3.178672 5.383824 3.931876 1.093644 4.586622 5.505038 2.655572 3.426526 2.174675 5.324116 6.364092 5.020243 0.000000 6.157390 3.741501 5.371534 3.394360 3.860170 5.736159 4.765525 2.166050 3.414921 7.068392 5.462319 1.090425 2.147077 2.693537 7.547954 6.859387 5.923384 4.314460 7.872990 5.150170 0.000000 5.213680 5.618219 4.760463 3.887526 3.380508 5.741166 5.336047 3.431063 2.162691 7.111478 6.468600 2.153301 1.089226 4.664677 7.996928 7.720936 5.091201 2.499507 7.630910 6.553412 2.470866 0.000000 6.300029 2.003672 5.128278 2.864742 4.202512 4.546771 3.184000 2.175781 4.867763 5.478801 3.018615 3.278023 4.478176 1.110216 5.360529 4.296184 5.689993 5.935668 6.507198 2.341047 3.509607 5.372107 0.000000 6.861250 2.059966 5.882703 3.466074 4.621640 5.625808 4.293067 2.182760 4.852852 6.735227 4.375726 2.616693 4.006055 1.107424 6.771433 5.740777 6.540447 5.918193 7.727456 3.667095 2.326896 4.666625 1.803850 0.000000 5.218380 6.311964 4.763843 5.333133 5.739994 3.381805 3.880737 6.473446 7.108150 2.161848 3.423485 7.724852 7.997228 6.693360 1.088886 2.155358 5.113953 7.623444 2.496688 4.321265 8.634179 9.058398 6.337144 7.792308 0.000000 6.138251 4.531560 5.372109 4.749372 5.724743 3.864946 3.387304 5.450586 7.056102 3.420576 2.158463 6.851226 7.537177 5.134989 2.154374 1.089704 5.957651 7.859067 4.319961 2.487395 7.543484 8.623147 4.676562 6.145555 2.481453 0.000000 0.982728 5.782141 1.994356 3.455204 2.667104 2.631979 3.420982 4.600859 3.364663 3.311019 4.520036 5.021230 4.519509 5.787204 4.445709 4.937073 2.845684 3.443062 3.402432 5.321143 6.047442 5.290553 6.217297 6.655303 5.215767 5.951356 0.000000 5.907080 0.979282 5.276092 3.144441 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2.594251 4.004056 1.108878 6.846804 5.814851 6.458438 5.919322 7.769473 3.755152 2.304122 4.662091 1.791799 0.000000 5.285194 6.522655 4.804907 5.385402 5.787660 3.422570 3.922613 6.551554 7.177772 2.182592 3.454270 7.802867 8.081286 6.778775 1.095790 2.179111 5.145247 7.681085 2.528194 4.353717 8.718804 9.149813 6.353245 7.876140 0.000000 6.244149 4.712754 5.413323 4.802873 5.772683 3.900611 3.427210 5.522760 7.128310 3.446927 2.174238 6.927743 7.624913 5.214561 2.176066 1.095887 5.969164 7.923724 4.357202 2.508483 7.626349 8.716469 4.696912 6.244454 2.500101 0.000000 0.992011 6.059124 2.019208 3.558455 2.733496 2.692440 3.520619 4.746349 3.426898 3.348742 4.641121 5.150781 4.614993 5.960805 4.511454 5.038932 2.860592 3.457910 3.390169 5.438285 6.192918 5.386936 6.319565 6.831990 5.274025 6.057393 0.000000 6.309508 0.990344 5.553347 3.364922 4.541046 5.078844 3.799660 2.636418 5.057419 6.041321 3.701260 3.437438 4.580100 2.029262 5.974617 4.936012 6.451842 6.086948 7.032740 3.022149 3.573388 5.372862 2.871514 2.488943 6.939245 5.304236 5.822835 0.000000 0.7251702 0.5184781 0.3159861 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6782 LenP2D= 23145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.98D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.993234943089 -690.062599963329 -0.069365020239 -690.202553022351 -0.139953059022 -690.217445899594 -0.014892877243 -690.223952375047 -0.006506475453 -690.225642564064 -0.001690189017 -690.225657783150 -0.000015219085 -690.225662486296 -0.000004703147 -690.225663022417 -0.000000536121 -690.225663336051 -0.000000313634 -690.225663325836 0.000000010214 -690.225663487636 -0.000000161800 -690.225663493865 -0.000000006229 -690.225663494228 -0.000000000363 -690.225663494346 -0.000000000118 -690.225663494365 -0.000000000019 -690.225663494 16 6.875334139614e+02 -3.689080081018e+03 1.271288459868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.40165933e-01 1.13725635e-01 -1.89219807e-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 27 28 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007351079 -0.029908161 -0.016617745 -0.014263760 0.016279852 -0.016642465 0.002884018 0.011419088 0.013000172 -0.012688013 -0.014403189 0.000213776 -0.013710280 0.009514523 0.004553793 0.015716880 0.000736703 0.006364334 0.004894547 -0.014042305 0.001764908 0.016473358 0.011222054 0.003589078 0.007443972 -0.008900440 0.000970745 -0.009832804 -0.004148627 -0.000255444 -0.002323391 0.020018160 0.000814639 0.002382129 0.009500964 0.000417126 0.008106137 -0.013031200 -0.000814315 0.003221745 0.004803162 0.011496267 -0.012657680 -0.006052047 -0.000638153 0.001987698 0.012253651 -0.000385816 0.001708600 0.005274512 -0.001978416 -0.000251444 -0.003983296 0.000344811 -0.002285395 -0.004071450 0.000280978 -0.000881633 -0.001093307 -0.001227601 0.003225258 0.002984828 0.000387232 0.004244068 -0.001501122 0.000117650 0.004417573 -0.002533238 0.000930817 0.002908058 -0.004879000 0.006363216 -0.004865369 0.000831967 -0.000429572 -0.002286243 0.003503310 -0.000429394 0.000925952 0.003725022 -0.005039877 0.002857098 -0.003520415 -0.007150745 0.029908161 0.008268733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.234221349482 -690.234239578959 -0.000018229477 -690.234238777897 0.000000801062 -690.234239883841 -0.000001105944 -690.234239907841 -0.000000024000 -690.234239920605 -0.000000012764 -690.234239921037 -0.000000000432 -690.234239921042 -0.000000000005 -690.234239921053 -0.000000000011 -690.234239921 9 6.867935795370e+02 -3.659346906707e+03 1.256869149578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -18.765317 -18.765191 -9.961955 -9.953037 -9.924253 -9.923726 -9.918148 -9.916399 -9.915940 -9.914919 -9.914053 -9.911750 -9.909250 -9.908695 -9.907780 -9.903565 -0.931209 -0.929158 -0.810757 -0.774499 -0.729880 -0.707764 -0.682009 -0.655554 -0.628025 -0.617058 -0.569697 -0.538606 -0.531055 -0.520192 -0.477031 -0.452469 -0.446245 -0.440220 -0.421258 -0.411242 -0.399173 -0.395833 -0.386036 -0.380734 -0.373874 -0.371137 -0.335993 -0.334547 -0.326577 -0.320722 -0.312013 -0.301030 -0.283115 -0.278493 -0.261247 -0.240441 -0.232755 -0.223066 -0.218631 -0.200988 -0.075035 -0.060521 -0.035668 -0.008950 0.040297 0.057151 0.076606 0.090488 0.104880 0.106713 0.112083 0.125327 0.127924 0.132787 0.135172 0.142760 0.145369 0.154723 0.167669 0.179789 0.186399 0.194614 0.196966 0.203868 0.227919 0.229742 0.244053 0.249742 0.259549 0.266469 0.271825 0.280504 0.283708 0.293488 0.297106 0.309811 0.322765 0.327628 0.330184 0.337944 0.346127 0.357411 0.361467 0.362601 0.366915 0.369866 0.375478 0.386603 0.397207 0.407550 0.413200 0.418444 0.419898 0.430072 0.439550 0.443257 0.455317 0.471823 0.484813 0.491111 0.504767 0.519405 0.533016 0.541282 0.554243 0.567196 0.589148 0.602704 0.606797 0.618055 0.635906 0.652291 0.660829 0.692196 0.697601 0.721262 0.741424 0.754832 0.786949 0.795934 0.813915 0.832216 0.842519 0.858463 0.872487 0.926407 0.934799 0.946806 0.958263 0.977287 0.987645 0.997430 0.998402 1.018670 1.036174 1.076632 1.092608 1.131225 1.144749 1.165612 1.190004 1.206974 1.211555 1.228801 1.258772 1.291441 1.393494 1.421455 1.454287 1.490897 1.621648 1.655761 22.265625 22.455340 22.532610 22.566569 22.584127 22.603891 22.621513 22.645238 22.677382 22.709117 22.712988 22.737273 22.799654 22.809421 41.472043 41.491431 29.118609 29.119135 15.958167 15.958521 15.952460 15.954073 15.952519 15.954818 15.951910 15.955743 15.954643 15.951933 15.955782 15.954787 15.955806 15.954092 2.509370 2.539535 1.531718 1.501271 1.553717 1.628427 1.637490 1.676726 1.653054 1.633930 1.496208 1.467595 1.518924 1.515928 1.270040 1.372991 1.493116 1.356521 1.452618 1.262776 1.356890 1.337817 1.377036 1.332097 1.463343 1.320649 1.366254 1.269441 1.496659 1.014595 1.570161 1.554904 1.994408 1.953660 1.115856 1.519949 1.644963 1.790203 1.894353 1.348599 1.459692 1.454897 1.475093 1.489869 1.594601 1.474307 1.501875 1.276956 1.513818 1.377123 1.593735 1.254016 1.292275 1.435009 1.307510 1.308706 1.538530 1.490670 1.267498 1.510309 1.434555 1.504944 1.625440 1.766535 1.121600 1.184542 1.261463 1.406886 1.317320 1.454696 1.487917 1.575121 1.392139 1.581686 1.765847 1.905232 1.687070 1.563086 1.414344 1.468299 1.882462 1.718654 1.670201 1.598134 1.688476 2.131386 1.623055 1.753222 1.970133 1.847211 2.024043 1.714934 1.719575 1.875721 1.968785 2.282747 2.340869 1.555971 1.647628 1.894495 1.983263 1.805531 1.950226 2.281587 2.082236 2.092460 2.213184 2.318347 2.009659 3.357173 3.412152 2.309473 2.437165 2.305808 2.560981 2.216560 2.592390 2.359591 2.717953 2.595420 2.651474 2.550504 2.850821 2.725547 3.139940 2.925345 2.910740 2.913000 2.947722 3.010094 2.691060 2.928159 2.872756 2.895576 2.776399 2.576760 2.643790 2.694651 2.837587 2.705352 2.866084 2.923273 2.816166 3.110988 2.765733 2.842158 2.882478 3.072627 2.954553 2.950217 4.761818 4.776342 57.412979 57.407239 57.410630 57.408216 57.403242 57.404397 57.401031 57.410855 57.398870 57.387424 57.405735 57.395309 57.387851 57.381339 105.852221 105.850332 6.867935795370D+02 PT1406.700S 2018-03-15T02:54:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.420283 -0.444271 -0.341440 0.040858 0.240317 0.200124 0.120813 0.336232 -0.430259 -0.417605 -0.355668 -0.451035 -0.224462 -0.495856 -0.230224 -0.276566 0.248056 0.265899 0.262748 0.313988 0.238682 0.233285 0.220927 0.215004 0.231255 0.232625 0.341207 0.345648 0.00000 -9.92373 -9.91815 -9.91640 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0.63591 0.65229 0.66083 0.69220 0.69760 0.72126 0.74142 0.75483 0.78695 0.79593 0.81391 0.83222 0.84252 0.85846 0.87249 0.92641 0.93480 0.94681 0.95826 0.97729 0.98764 0.99743 0.99840 1.01867 1.03617 1.07663 1.09261 1.13123 1.14475 1.16561 1.19000 1.20697 1.21155 1.22880 1.25877 1.29144 1.39349 1.42145 1.45429 1.49090 1.62165 1.65576 22.26563 22.45534 22.53261 22.56657 22.58413 22.60389 22.62151 22.64524 22.67738 22.70912 22.71299 22.73727 22.79965 22.80942 41.47204 41.49143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V -18.76532 -18.76519 -9.96195 -9.95304 -9.92425 -9.92373 -9.91815 -9.91640 -9.91594 -9.91492 -9.91405 -9.91175 -9.90925 -9.90869 -9.90778 -9.90356 -0.93121 -0.92916 -0.81076 -0.77450 -0.72988 -0.70776 -0.68201 -0.65555 -0.62803 -0.61706 -0.56970 -0.53861 -0.53106 -0.52019 -0.47703 -0.45247 -0.44625 -0.44022 -0.42126 -0.41124 -0.39917 -0.39583 -0.38604 -0.38073 -0.37387 -0.37114 -0.33599 -0.33455 -0.32658 -0.32072 -0.31201 -0.30103 -0.28311 -0.27849 -0.26125 -0.24044 -0.23276 -0.22307 -0.21863 -0.20099 -0.07504 -0.06052 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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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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|27 H 1S|2S|28 H 1S|2S 1.13240 0.85942 0.95069 0.90743 1.33952 1.11583 0.96910 0.55453 0.40461 0.19970 1.13238 0.85948 0.94755 0.90923 1.24533 1.23048 0.95326 0.47590 0.49175 0.20546 1.17439 0.81390 0.73271 0.65300 0.88548 0.84078 0.84242 0.11016 0.11091 0.17365 1.17436 0.81366 0.75071 0.50726 0.91305 0.91920 0.76735 -0.07082 -0.05285 0.21778 1.17437 0.81372 0.75363 0.41441 0.91388 0.91068 0.76860 -0.06477 -0.13676 0.22779 1.17437 0.81373 0.75180 0.42599 0.92923 0.89415 0.77205 -0.08808 -0.08320 0.22311 1.17436 0.81371 0.75163 0.47743 0.89670 0.93188 0.77568 -0.04939 -0.12057 0.22319 1.17436 0.81386 0.75152 0.41519 0.91556 0.89960 0.77868 -0.18753 -0.12246 0.23849 1.17437 0.81401 0.75098 0.57508 0.91688 0.95111 0.75028 0.04436 0.20587 0.23127 1.17437 0.81401 0.74978 0.57094 0.92683 0.93631 0.75592 0.09294 0.14733 0.23586 1.17437 0.81397 0.75236 0.57306 0.92748 0.94168 0.74775 0.02696 0.16473 0.23306 1.17441 0.81402 0.75337 0.55546 0.92590 0.92388 0.75492 0.14128 0.12531 0.25909 1.17441 0.81414 0.75495 0.52261 0.93338 0.91554 0.75609 0.10637 0.00470 0.24732 1.17438 0.81412 0.73791 0.68807 0.94736 0.86807 0.78165 0.25213 0.11694 0.11121 1.17442 0.81415 0.75554 0.53099 0.93847 0.90838 0.75309 0.14829 -0.04029 0.24667 1.17442 0.81410 0.75447 0.53762 0.91867 0.93104 0.75136 0.02119 0.10889 0.24856 0.51084 0.23916 0.51413 0.22332 0.51458 0.22595 0.51078 0.18434 0.51570 0.25260 0.51553 0.25375 0.51429 0.26016 0.51633 0.27245 0.51577 0.25597 0.51582 0.25543 0.48746 0.17392 0.48765 0.16945 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 27 28 O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.433225 -0.450825 -0.337398 0.060310 0.224459 0.186846 0.125408 0.322723 -0.414219 -0.404279 -0.355424 -0.427644 -0.229508 -0.491822 -0.229723 -0.260318 0.249999 0.262555 0.259468 0.304885 0.231695 0.230726 0.225549 0.211226 0.228261 0.228749 0.338629 0.342898 0.00000 5.87041261e-01 1.38206728e-01 -1.51358696e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4921 0.3513 -0.3847 1.5804 -78.5357 -100.2740 -91.4516 -2.0492 -0.6272 0.3106 11.5514 -10.1869 -1.3645 -2.0492 -0.6272 0.3106 -1.5550 9.6473 -27.9472 5.8940 11.6303 -6.8574 1.8578 -1.3526 8.4485 0.2786 -2307.4688 -1972.6030 -172.4103 -5.0152 -32.4341 -103.2172 40.5137 -56.9143 33.7360 -665.3292 -510.5402 -293.1647 -7.0296 -10.7788 39.0532 0 -690.2342399 6.178E-9 4.117E-5 8.5882064,-7.5737295,-1.0144769,-1.5235152,-0.4663149,0.2309097 C01 [X(C14H12O2)] 0.5870413 0.1382067 -0.1513587 @ 0.000002625 -0.000033806 -0.000000538 -0.000064599 -0.000031034 0.000114641 -0.000012340 -0.000083783 0.000044799 0.000033645 -0.000033027 -0.000031485 0.000050427 0.000087220 -0.000007525 0.000002118 0.000095127 -0.000016183 -0.000042569 -0.000016496 0.000013807 -0.000074457 -0.000069225 -0.000000774 -0.000093323 -0.000014512 0.000010283 0.000066751 -0.000040194 -0.000018100 0.000030500 -0.000021541 0.000022356 0.000011809 -0.000061684 0.000038072 0.000064635 0.000046364 -0.000007980 -0.000026946 0.000132058 -0.000103871 -0.000030613 0.000054459 0.000006976 -0.000039161 -0.000039136 -0.000005365 0.000004602 0.000020175 -0.000024080 0.000017975 -0.000007415 -0.000006324 -0.000021022 -0.000000869 0.000002389 0.000003030 0.000008481 0.000007368 -0.000004405 0.000032263 -0.000010385 -0.000010064 -0.000012925 0.000010473 0.000010136 0.000015533 0.000003617 0.000036042 -0.000036121 0.000007782 -0.000001709 -0.000024251 -0.000000969 0.000022448 0.000017223 -0.000003125 0.000001488 0.000014926 -0.000017553 0.000062977 0.000002190 -0.000028307 200.14859999999993 AuxInfo=1/0/N:16,15,13,12,11,10,9,14,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28OOCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;s1;;s3s4;s3;s4s6;s4;s5;s6;s7;s8;s9s12;s2s8;s10;s11s15;s3;s9;s10;s11;s12;s13;s14;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000272052 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,13,12,11,10,9,14,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28OOCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;s1;;s3s4;s3;s4s6;s4;s5;s6;s7;s8;s9s12;s2s8;s10;s11s15;s3;s9;s10;s11;s12;s13;s14;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14484.inp" -scrdir="/scratch/" chk=000272052-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 000272052 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000212 0.000063 0.012352 0.003203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.699234e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1025.4498992172 184 432 184 56 56 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 28 28 28 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 0 0 200.14859999999993 AuxInfo=1/0/N:16,15,13,12,11,10,9,14,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28OOCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;s1;;s3s4;s3;s4s6;s4;s5;s6;s7;s8;s9s12;s2s8;s10;s11s15;s3;s9;s10;s11;s12;s13;s14;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.437178 0.000000 1.477193 5.499008 0.000000 3.584115 3.220493 2.430400 0.000000 2.534249 4.562166 1.529069 1.428206 0.000000 2.529268 4.858900 1.526847 2.364285 2.382115 0.000000 3.571728 3.471899 2.428623 1.487830 2.361585 1.428436 0.000000 4.847022 2.517578 3.773046 1.422392 2.467065 3.763311 2.658549 0.000000 3.210514 5.226585 2.632277 2.474067 1.403103 3.760290 3.703205 2.876886 0.000000 3.202562 5.759279 2.635388 3.703266 3.761881 1.403225 2.469381 5.055675 5.111876 0.000000 4.802111 3.158367 3.764364 2.648841 3.751508 2.460400 1.414120 3.382279 5.046820 2.864387 0.000000 5.205124 3.574288 4.310597 2.433655 2.794774 4.738279 3.881370 1.421342 2.452031 6.114733 4.770983 0.000000 4.550745 4.808929 3.887249 2.832831 2.423940 4.751477 4.295179 2.480146 1.416950 6.151081 5.457515 1.414082 0.000000 6.134543 1.480926 5.007826 2.586859 3.882314 4.614788 3.254192 1.517608 4.392211 5.707185 3.342064 2.533265 3.851120 0.000000 4.530584 5.567135 3.890453 4.291288 4.750049 2.426447 2.826901 5.460848 6.149106 1.418392 2.467189 6.707132 7.006255 5.746280 0.000000 5.175933 4.413156 4.318518 3.878742 4.738638 2.804836 2.434058 4.772107 6.115282 2.458472 1.416102 6.137443 6.709021 4.730975 1.416363 0.000000 2.026297 6.309439 1.105978 3.153753 2.184796 2.192390 3.165623 4.407835 2.995179 3.022227 4.439365 4.833271 4.286418 5.639434 4.325662 4.886969 0.000000 3.096545 6.297835 2.904690 3.464681 2.173551 4.289907 4.531604 3.972052 1.095233 5.530835 5.923852 3.451016 2.192791 5.487138 6.714394 6.871159 3.042932 0.000000 3.100992 6.805900 2.912180 4.535834 4.297139 2.174159 3.461889 5.937241 5.535792 1.095426 3.959689 6.873999 6.720660 6.713103 2.192908 3.455928 3.068918 5.754864 0.000000 5.670539 2.315442 4.612656 2.969856 4.289694 3.456429 2.185657 3.229625 5.439279 3.956159 1.093193 4.644282 5.576169 2.719918 3.456129 2.184450 5.311462 6.416715 5.051112 0.000000 6.285373 3.743076 5.406648 3.427368 3.892066 5.774820 4.807890 2.173209 3.441419 7.130434 5.525831 1.097459 2.173014 2.709983 7.625852 6.929753 5.906401 4.353426 7.929166 5.214321 0.000000 5.307099 5.676705 4.802656 3.928026 3.421649 5.789061 5.388795 3.464365 2.183454 7.180101 6.547326 2.176923 1.095349 4.709872 8.081158 7.803857 5.105718 2.532386 7.688314 6.628854 2.495230 0.000000 6.385318 2.043405 5.115055 2.859683 4.199758 4.524398 3.164031 2.174547 4.891153 5.473875 3.008008 3.307030 4.524671 1.103937 5.369746 4.295386 5.616350 5.962523 6.504736 2.358962 3.551374 5.426514 0.000000 6.992833 2.130289 5.885752 3.476916 4.618673 5.644060 4.322647 2.161020 4.847679 6.782486 4.438909 2.594250 4.004056 1.108878 6.846804 5.814851 6.458438 5.919322 7.769473 3.755151 2.304121 4.662091 1.791799 0.000000 5.285195 6.522655 4.804907 5.385402 5.787660 3.422570 3.922614 6.551555 7.177773 2.182593 3.454271 7.802867 8.081286 6.778775 1.095790 2.179111 5.145247 7.681085 2.528195 4.353718 8.718805 9.149814 6.353246 7.876140 0.000000 6.244150 4.712755 5.413323 4.802873 5.772683 3.900611 3.427211 5.522760 7.128310 3.446926 2.174239 6.927743 7.624913 5.214562 2.176065 1.095887 5.969164 7.923724 4.357202 2.508483 7.626350 8.716469 4.696913 6.244455 2.500101 0.000000 0.992011 6.059124 2.019207 3.558455 2.733496 2.692440 3.520619 4.746349 3.426898 3.348743 4.641122 5.150781 4.614993 5.960806 4.511454 5.038932 2.860592 3.457910 3.390169 5.438286 6.192919 5.386936 6.319566 6.831990 5.274025 6.057393 0.000000 6.309508 0.990344 5.553347 3.364922 4.541046 5.078845 3.799659 2.636417 5.057418 6.041321 3.701260 3.437437 4.580100 2.029262 5.974616 4.936012 6.451842 6.086948 7.032740 3.022148 3.573388 5.372862 2.871513 2.488942 6.939244 5.304236 5.822835 0.000000 C14H12O2 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 0 0 200.14859999999993 AuxInfo=1/0/N:16,15,13,12,11,10,9,14,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28OOCC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;s1;;s3s4;s3;s4s6;s4;s5;s6;s7;s8;s9s12;s2s8;s10;s11s15;s3;s9;s10;s11;s12;s13;s14;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7251701 0.5184782 0.3159861 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= 7260 NPrTT= 37500 LenC2= 6782 LenP2D= 23145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.98D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -690.018440629737 -690.076559704377 -0.058119074640 -690.207263925379 -0.130704221002 -690.224413453288 -0.017149527909 -690.232136611316 -0.007723158029 -690.234130371443 -0.001993760126 -690.234149976356 -0.000019604914 -690.234155558775 -0.000005582418 -690.234242146975 -0.000086588200 -690.234242435044 -0.000000288069 -690.234242435462 -0.000000000418 -690.234242625566 -0.000000190104 -690.234242633733 -0.000000008167 -690.234242634257 -0.000000000524 -690.234242634379 -0.000000000121 -690.234242634391 -0.000000000013 -690.234242634 16 6.867935796930e+02 -3.659346879969e+03 1.256869158424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022780. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.24D-15 1.15D-09 XBig12= 5.53D+02 1.58D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 8.56D+01 2.17D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 4.58D-01 5.79D-02. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 1.90D-04 1.06D-03. 61 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 3.36D-08 2.18D-05. 11 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 5.55D-12 2.94D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 2.29D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.990 14.808 175.973 0.531 0.075 78.279 427.780 27.344 371.749 1.105 1.800 126.638 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1552.900S 2018-03-15T03:00:47.000+01:00 -18.76532 -18.76519 -9.96195 -9.95304 -9.92425 -9.92373 -9.91815 -9.91640 -9.91594 -9.91492 -9.91405 -9.91175 -9.90925 -9.90869 -9.90778 -9.90357 -0.93121 -0.92916 -0.81076 -0.77450 -0.72988 -0.70776 -0.68201 -0.65555 -0.62802 -0.61706 -0.56970 -0.53860 -0.53106 -0.52019 -0.47703 -0.45247 -0.44624 -0.44022 -0.42126 -0.41124 -0.39917 -0.39583 -0.38603 -0.38073 -0.37387 -0.37114 -0.33599 -0.33455 -0.32657 -0.32072 -0.31201 -0.30103 -0.28311 -0.27849 -0.26125 -0.24044 -0.23276 -0.22307 -0.21863 -0.20099 -0.07503 -0.06052 -0.03567 -0.00895 0.04030 0.05715 0.07661 0.09049 0.10489 0.10671 0.11209 0.12533 0.12792 0.13279 0.13518 0.14276 0.14537 0.15472 0.16767 0.17979 0.18640 0.19461 0.19697 0.20387 0.22792 0.22974 0.24407 0.24973 0.25954 0.26648 0.27183 0.28050 0.28373 0.29349 0.29711 0.30981 0.32275 0.32761 0.33020 0.33794 0.34613 0.35742 0.36146 0.36261 0.36691 0.36987 0.37546 0.38660 0.39720 0.40754 0.41320 0.41844 0.41991 0.43008 0.43954 0.44325 0.45532 0.47184 0.48481 0.49109 0.50476 0.51942 0.53302 0.54128 0.55425 0.56720 0.58915 0.60269 0.60678 0.61806 0.63591 0.65229 0.66082 0.69221 0.69760 0.72126 0.74142 0.75482 0.78694 0.79592 0.81390 0.83222 0.84251 0.85845 0.87249 0.92641 0.93480 0.94680 0.95826 0.97729 0.98765 0.99742 0.99840 1.01868 1.03616 1.07662 1.09261 1.13123 1.14475 1.16562 1.18997 1.20697 1.21154 1.22881 1.25877 1.29143 1.39351 1.42145 1.45428 1.49089 1.62164 1.65576 22.26563 22.45534 22.53261 22.56657 22.58413 22.60389 22.62151 22.64524 22.67738 22.70912 22.71299 22.73727 22.79965 22.80942 41.47205 41.49143 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 27 28 O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.433234 -0.450812 -0.337455 0.060413 0.224530 0.186971 0.125404 0.322619 -0.414125 -0.404390 -0.355530 -0.427625 -0.229528 -0.491858 -0.229769 -0.260305 0.250008 0.262532 0.259474 0.304926 0.231670 0.230730 0.225572 0.211232 0.228280 0.228743 0.338627 0.342899 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.094607 -0.107913 -0.087447 0.060413 0.224530 0.186971 0.125404 0.322619 -0.151593 -0.144917 -0.050604 -0.195956 0.001202 -0.055054 -0.001488 -0.031561 0.00000 -5.88409499e-01 1.15888727e-01 1.63952697e-01 2.20990426e+02 1.48081307e+01 1.75973289e+02 5.31066535e-01 7.46602931e-02 7.82786071e+01 -7.7797 0.0003 0.0004 0.0007 6.2383 6.7922 61.6819 98.3517 111.5844 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 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|A|A|A|A|A|A 61.6682 98.3502 111.5776 127.6943 151.8308 188.9373 200.1832 260.0999 294.2552 324.1347 351.2745 362.5518 392.3810 420.6298 436.0150 493.4048 515.9602 536.3745 565.9245 598.9169 615.3285 666.5374 678.5895 740.7080 749.2296 769.2480 783.2620 827.2085 828.0656 889.3360 896.6509 928.1640 943.9227 954.6668 962.8779 978.8503 991.7277 995.0096 1022.4409 1032.8986 1080.4695 1102.0354 1153.3979 1174.0428 1177.8101 1181.6765 1201.2769 1204.1792 1230.2527 1243.6351 1262.2329 1298.0064 1307.8893 1354.0638 1373.6170 1375.6942 1396.8404 1432.9390 1453.8078 1462.7572 1473.6170 1481.7044 1588.6414 1595.1484 1610.1427 1617.8401 2975.0615 3020.6102 3057.7894 3117.6649 3127.3839 3138.8614 3141.1421 3157.6837 3160.1091 3171.5713 3546.6349 3567.9870 5.6086 3.6002 4.3015 4.8722 4.8521 3.5062 3.9794 3.8456 1.8899 2.1880 2.4795 1.3081 4.1422 4.7275 3.2853 4.1689 4.8712 5.3084 3.3322 5.4279 5.1912 5.3187 4.9944 3.2248 2.1909 2.2751 1.5504 3.9675 3.0866 1.4809 2.0699 1.7102 6.4859 1.6318 1.8193 1.3562 1.4303 5.2496 3.5025 2.3160 1.8388 1.8914 1.1670 1.1030 1.1599 1.3769 1.3446 1.9868 2.0907 4.7781 1.8709 1.3332 1.4697 1.1765 1.2359 7.2548 3.0579 2.6742 2.7301 3.1922 1.4107 1.9646 6.6359 7.7402 7.0639 7.1662 1.0658 1.0833 1.0976 1.0877 1.0856 1.0902 1.0911 1.0968 1.0988 1.0976 1.0662 1.0664 0.0126 0.0205 0.0316 0.0468 0.0659 0.0737 0.0940 0.1533 0.0964 0.1354 0.1803 0.1013 0.3758 0.4928 0.3680 0.5980 0.7640 0.8998 0.6288 1.1471 1.1581 1.3922 1.3550 1.0424 0.7246 0.7932 0.5604 1.5995 1.2470 0.6901 0.9805 0.8680 3.4048 0.8762 0.9938 0.7656 0.8288 3.0622 2.1573 1.4558 1.2648 1.3534 0.9147 0.8958 0.9481 1.1328 1.1432 1.6974 1.8643 4.3540 1.7563 1.3234 1.4813 1.2709 1.3740 8.0895 3.5153 3.2352 3.3998 4.0242 1.8049 2.5413 9.8674 11.6040 10.7900 11.0512 5.5580 5.8236 6.0465 6.2292 6.2556 6.3285 6.3427 6.4434 6.4652 6.5047 7.9016 7.9989 1.6039 1.9384 2.1835 0.4615 0.4248 1.7110 0.3850 4.6521 59.1542 58.7321 49.1082 111.0592 8.0525 22.7928 4.9207 3.9149 3.0764 2.3239 1.0722 9.1943 11.8746 2.5782 12.2129 34.1679 39.2735 92.4536 0.7497 9.7660 12.7490 10.2237 23.3494 14.3493 66.3822 6.8284 5.0493 0.6030 0.0618 3.5144 42.7165 5.0961 6.5565 1.6226 14.9432 3.1671 6.1893 6.8716 31.6246 4.0995 1.7443 4.9332 11.4491 9.6241 1.0966 40.9080 24.4589 7.9644 3.4667 31.9044 13.0681 3.0176 9.1258 2.4614 1.5550 1.4733 3.2330 3.5875 73.3364 9.5365 16.3133 10.8262 1.4361 8.4488 15.0945 27.7535 24.2827 14.3396 8.0916 5.9727 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 0.14 0.28 0.04 -0.15 0.23 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 -0.03 0.01 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 -0.21 0.01 0.01 0.15 0.01 0.00 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