Gaussian 09 GINC-KIMIK2069 CBGUSER 000291416 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 116.0737 0 1 AuxInfo=1/0/N:5,8,9,3,6,4,7,2,1/CRV:3.3,6.3,7.3,8.1/rA:21OO1CC3CCC3CC3HHHHHHHHHHHH/rB:;;s3;s3;s1;s1s2s4;s6;s4;s3;s3;s5;s5;s5;s6;s6;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14868.inp" -scrdir="/scratch/" chk=000291416.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 000291416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 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 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 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 (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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 8 8 8 9 9 6 7 7 4 5 10 11 7 9 12 13 14 8 15 16 17 18 19 20 21 1.4628 1.3767 1.2083 1.5023 1.5271 1.1095 1.1135 1.4973 1.3324 1.0972 1.0959 1.0971 1.5145 1.1045 1.1052 1.0961 1.0976 1.1006 1.0821 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 10 3 3 7 3 3 3 12 12 13 1 1 1 8 8 15 1 1 2 6 6 6 17 17 18 4 4 20 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 7 5 10 11 10 11 11 7 9 9 12 13 14 13 14 14 8 15 16 15 16 16 2 4 4 17 18 19 18 19 19 20 21 21 118.0176 111.3312 110.388 109.2114 109.924 110.1436 105.6885 115.2537 125.1182 119.6248 111.5068 111.1342 111.7894 107.6139 107.1204 107.4466 109.8685 108.5751 100.7759 112.6292 113.2811 110.9846 122.0103 109.1039 128.885 111.5142 111.5285 111.1102 107.8415 107.4748 107.1573 123.1417 123.6444 113.2124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 5 5 10 10 11 11 4 4 4 10 10 10 11 11 11 3 3 9 9 3 3 7 7 1 1 1 15 15 15 16 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 8 15 16 2 4 7 9 7 9 7 9 12 13 14 12 13 14 12 13 14 1 2 1 2 20 21 20 21 17 18 19 17 18 19 17 18 19 -77.7346 45.8414 162.4914 -1.5927 178.717 71.772 -107.5593 -165.8554 14.8133 -50.0702 130.5986 58.5226 178.5902 -61.3637 -64.1172 55.9504 175.9965 179.8222 -60.1102 59.9359 56.7472 -122.9154 -123.8821 56.4553 0.135 179.6527 -179.1692 0.3485 -170.997 -50.3643 69.1231 67.8315 -171.5357 -52.0483 -59.1633 61.4694 -179.0432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2979 LenP2D= 10593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.82D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00403 0.00571 0.00706 0.00892 0.01539 0.02041 0.02966 0.03032 0.04441 0.05107 0.05257 0.05574 0.05643 0.05676 0.05800 0.05837 0.06109 0.09361 0.11840 0.12901 0.13780 0.14432 0.15810 0.15987 0.16000 0.16008 0.16014 0.16155 0.16228 0.20936 0.22520 0.24788 0.25101 0.25808 0.27881 0.28525 0.30248 0.31247 0.32149 0.32488 0.32671 0.33126 0.33234 0.33654 0.33943 0.33966 0.34084 0.34143 0.34309 0.35565 0.35711 0.36154 0.38187 0.49570 0.59379 0.89251 RFO step: Lambda=-2.43040525D-08. 1 2 0.00060138 0.00000019 0.00000014 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.82435 2.64958 2.37507 2.87326 2.93296 2.09044 2.08875 2.84128 2.57443 2.08808 2.08868 2.08498 2.89454 2.08657 2.08240 2.08993 2.08570 2.08390 2.07063 2.07024 2.02971 1.97003 1.89671 1.91242 1.90841 1.89734 1.87670 2.09007 2.15394 2.03914 1.93688 1.92697 1.93131 1.88822 1.89266 1.88632 1.93148 1.89480 1.80881 1.94151 1.95604 1.92613 2.13954 1.94342 2.20021 1.91475 1.93542 1.93291 1.88902 1.88815 1.90243 2.11597 2.10632 2.06089 -1.50381 0.63164 2.67944 -0.02676 3.10858 1.28606 -1.84671 -2.87705 0.27336 -0.83102 2.31940 1.03498 3.12854 -1.06704 -1.07846 1.01511 3.10271 -3.12260 -1.02904 1.05856 0.08500 -3.06310 -3.06484 0.07024 -0.01865 3.12143 3.13153 -0.01158 -3.05492 -0.96923 1.14521 1.12034 -3.07714 -0.96271 -1.04531 1.04039 -3.12836 0.00001 0.00001 0.00006 0.00000 0.00002 0.00000 -0.00001 -0.00005 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00004 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00006 -0.00001 0.00002 -0.00002 0.00001 0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00005 -0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00005 0.00004 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00003 -0.00001 0.00004 0.00011 0.00012 0.00009 0.00001 0.00000 0.00009 0.00012 0.00002 0.00004 0.00010 0.00012 0.00001 0.00004 0.00002 0.00008 0.00010 0.00008 0.00001 0.00003 0.00001 0.00041 0.00040 0.00039 0.00038 -0.00006 -0.00004 -0.00004 -0.00002 0.00004 0.00000 0.00004 0.00004 -0.00001 0.00003 0.00003 -0.00001 0.00003 0.00003 0.00002 0.00006 -0.00002 0.00007 -0.00001 -0.00002 -0.00019 0.00005 -0.00001 0.00000 -0.00002 -0.00012 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00003 -0.00008 0.00002 0.00008 -0.00006 0.00001 0.00004 0.00000 -0.00003 0.00003 -0.00008 -0.00001 -0.00002 0.00001 0.00011 -0.00002 -0.00001 0.00003 0.00002 -0.00007 -0.00007 0.00011 0.00004 -0.00007 0.00003 -0.00015 0.00002 0.00009 0.00000 0.00000 0.00003 -0.00002 -0.00010 0.00012 0.00036 0.00028 0.00043 0.00002 0.00008 0.00027 0.00016 0.00015 0.00004 0.00026 0.00014 0.00024 0.00020 0.00016 0.00031 0.00027 0.00023 0.00029 0.00025 0.00021 -0.00017 -0.00011 -0.00007 0.00000 -0.00006 0.00013 -0.00016 0.00003 0.00014 0.00006 0.00018 0.00016 0.00008 0.00020 0.00011 0.00003 0.00015 0.00004 0.00006 0.00010 0.00000 0.00010 -0.00001 -0.00004 -0.00018 0.00005 -0.00002 0.00000 -0.00002 -0.00009 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00014 0.00001 0.00010 -0.00008 0.00002 0.00010 -0.00002 -0.00002 0.00004 -0.00009 0.00000 -0.00002 0.00004 0.00012 -0.00003 0.00004 0.00001 -0.00002 -0.00007 -0.00006 0.00011 0.00000 -0.00003 0.00004 -0.00020 0.00001 0.00010 0.00000 0.00002 0.00007 -0.00005 -0.00011 0.00016 0.00046 0.00040 0.00053 0.00003 0.00008 0.00036 0.00027 0.00017 0.00008 0.00036 0.00027 0.00025 0.00023 0.00017 0.00039 0.00037 0.00032 0.00030 0.00029 0.00023 0.00024 0.00029 0.00032 0.00038 -0.00012 0.00009 -0.00020 0.00000 0.00018 0.00006 0.00022 0.00019 0.00007 0.00023 0.00015 0.00002 0.00018 2.82439 2.64964 2.37517 2.87325 2.93307 2.09043 2.08871 2.84109 2.57448 2.08807 2.08869 2.08496 2.89445 2.08656 2.08241 2.08993 2.08570 2.08390 2.07061 2.07024 2.02970 1.96989 1.89672 1.91252 1.90832 1.89736 1.87680 2.09006 2.15392 2.03918 1.93680 1.92697 1.93129 1.88825 1.89278 1.88629 1.93152 1.89481 1.80879 1.94144 1.95598 1.92624 2.13954 1.94339 2.20025 1.91455 1.93543 1.93301 1.88902 1.88817 1.90250 2.11592 2.10621 2.06106 -1.50335 0.63204 2.67997 -0.02674 3.10866 1.28642 -1.84644 -2.87689 0.27344 -0.83066 2.31967 1.03523 3.12878 -1.06687 -1.07807 1.01548 3.10302 -3.12230 -1.02875 1.05879 0.08524 -3.06281 -3.06452 0.07062 -0.01877 3.12152 3.13132 -0.01158 -3.05474 -0.96917 1.14543 1.12054 -3.07707 -0.96248 -1.04516 1.04041 -3.12818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.001923 0.000601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.239815e-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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 8 8 8 9 9 6 7 7 4 5 10 11 7 9 12 13 14 8 15 16 17 18 19 20 21 1.4946 1.4021 1.2568 1.5205 1.5521 1.1062 1.1053 1.5035 1.3623 1.105 1.1053 1.1033 1.5317 1.1042 1.102 1.1059 1.1037 1.1028 1.0957 1.0955 -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 = -0.0001|-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 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 6 4 4 4 5 5 10 3 3 7 3 3 3 12 12 13 1 1 1 8 8 15 1 1 2 6 6 6 17 17 18 4 4 20 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 7 5 10 11 10 11 11 7 9 9 12 13 14 13 14 14 8 15 16 15 16 16 2 4 4 17 18 19 18 19 19 20 21 21 116.2936 112.8745 108.6735 109.5735 109.3438 108.7095 107.527 119.7524 123.4116 116.8342 110.9753 110.4074 110.6561 108.1868 108.4416 108.0784 110.6655 108.5642 103.6374 111.2404 112.0729 110.3589 122.5865 111.3498 126.0626 109.7069 110.8913 110.7477 108.2329 108.1831 109.0011 121.2364 120.6831 118.0804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 5 5 10 10 11 11 4 4 4 10 10 10 11 11 11 3 3 9 9 3 3 7 7 1 1 1 15 15 15 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 15 16 2 4 7 9 7 9 7 9 12 13 14 12 13 14 12 13 14 1 2 1 2 20 21 20 21 17 18 19 17 18 19 17 18 -86.162 36.1901 153.5206 -1.5335 178.1086 73.6858 -105.8088 -164.8431 15.6624 -47.6137 132.8918 59.3 179.2524 -61.137 -61.7911 58.1613 177.7719 -178.912 -58.9596 60.651 4.8704 -175.5027 -175.6024 4.0245 -1.0686 178.8447 179.4232 -0.6636 -175.0343 -55.5327 65.6156 64.191 -176.3074 -55.1591 -59.8919 59.6097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:5,8,9,3,6,4,7,2,1/CRV:3.3,6.3,7.3,8.1/rA:21OO1CC3CCC3CC3HHHHHHHHHHHH/rB:;;s3;s3;s1;s1s2s4;s6;s4;s3;s3;s5;s5;s5;s6;s6;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262533 0.000000 2.881301 3.537080 0.000000 2.342325 2.444040 1.502334 0.000000 3.689294 3.786790 1.527145 2.501662 0.000000 1.462849 2.717715 4.270900 3.720918 4.846454 0.000000 1.376736 1.208328 2.533401 1.497267 3.150239 2.434628 0.000000 2.437131 3.152892 5.265261 4.376034 6.015913 1.514512 3.107623 0.000000 3.392322 3.084850 2.517047 1.332444 3.481943 4.691180 2.447359 5.003267 0.000000 3.801532 4.481153 1.109451 2.156203 2.172049 5.235851 3.469186 6.125220 2.669965 0.000000 2.497153 3.835307 1.113532 2.144274 2.177925 3.795627 2.720152 4.903901 3.275627 1.771712 0.000000 4.394363 3.975511 2.182798 2.763791 1.097203 5.559233 3.551718 6.595850 3.395871 2.554368 3.101392 0.000000 4.453164 4.821334 2.177134 3.458019 1.095870 5.561425 4.134130 6.832334 4.410032 2.496076 2.527668 1.769880 0.000000 3.366975 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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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13235 0.85933 0.94883 0.87705 1.01205 1.19327 1.23665 0.18447 0.36253 0.44945 1.13245 0.85922 0.97408 0.83189 1.28016 1.09864 1.03350 0.40004 0.27448 0.31404 1.17424 0.81421 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47.9399 48.1976 53.3510 -275.1861 -262.3939 -114.4595 14.0359 15.2712 -28.2218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:5,8,9,3,6,4,7,2,1/CRV:3.3,6.3,7.3,8.1/rA:21OO1CC3CCC3CC3HHHHHHHHHHHH/rB:;;s3;s3;s1;s1s2s4;s6;s4;s3;s3;s5;s5;s5;s6;s6;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333163 0.000000 2.770804 3.799517 0.000000 2.400303 2.462736 1.520461 0.000000 3.185059 4.438983 1.552057 2.560331 0.000000 1.494580 2.755595 4.261410 3.785144 4.522216 0.000000 1.402096 1.256833 2.615602 1.503538 3.307032 2.460930 0.000000 2.489133 3.340414 5.022884 4.497885 5.625191 1.531725 3.232413 0.000000 3.641435 2.866391 2.539475 1.362328 3.533215 4.895007 2.442503 5.489662 0.000000 3.829976 4.595174 1.106214 2.147685 2.184031 5.320399 3.508763 5.965513 2.643118 0.000000 2.529104 4.043936 1.105318 2.158607 2.175128 3.919104 2.812273 4.471545 3.311256 1.783786 0.000000 3.893477 4.657839 2.204004 2.827676 1.104966 5.196870 3.699664 6.382151 3.440622 2.547652 3.101663 0.000000 3.968575 5.473892 2.197015 3.511553 1.105284 5.245364 4.292859 6.281050 4.456110 2.515878 2.510783 1.790245 0.000000 2.622443 4.119058 2.198714 2.836288 1.103323 3.749025 3.048907 5.006987 3.978912 3.103902 2.524509 1.791533 1.787689 0.000000 2.122198 2.422206 4.770443 4.029675 4.928793 1.104164 2.576627 2.188788 4.953968 5.822414 4.650254 5.405147 5.776072 4.120725 0.000000 2.055409 3.743633 4.591469 4.430037 4.560487 1.101956 3.283244 2.197513 5.651490 5.678258 4.169053 5.306591 5.119035 3.646865 1.811103 0.000000 3.443229 4.144953 6.076682 5.546788 6.562418 2.170659 4.207912 1.105946 6.516096 7.045097 5.519264 7.307063 7.195051 5.844233 2.553764 2.537085 0.000000 2.720794 4.025183 4.880573 4.634804 5.574196 2.184046 3.631194 1.103708 5.705657 5.748991 4.123719 6.458319 6.073648 5.054627 3.106053 2.552156 1.790284 0.000000 2.798204 2.880859 5.092533 4.304425 5.904639 2.181512 3.052254 1.102753 5.072168 5.940600 4.653439 6.564572 6.659982 5.420627 2.510676 3.109890 1.788948 1.796326 0.000000 4.541634 3.962004 2.787733 2.145870 3.749629 5.882129 3.464065 6.466972 1.095733 2.443004 3.649184 3.517009 4.510472 4.441540 6.002324 6.570538 7.520422 6.577998 6.067887 0.000000 4.002798 2.534823 3.535451 2.139926 4.445385 5.020463 2.630616 5.527839 1.095523 3.731939 4.216682 4.293352 5.436475 4.724281 4.881350 5.899881 6.475940 5.909417 4.949648 1.879064 0.000000 2.4046040 1.0444914 0.8205617 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2978 LenP2D= 10560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.58D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.566630775769 -423.573505602357 -0.006874826587 -423.720866270229 -0.147360667872 -423.257123311664 0.463742958566 -423.775399946857 -0.518276635193 -423.818255295209 -0.042855348352 -423.819120379986 -0.000865084777 -423.819139418847 -0.000019038862 -423.819145367443 -0.000005948596 -423.819153553301 -0.000008185858 -423.819153597763 -0.000000044462 -423.819153650562 -0.000000052799 -423.819153695543 -0.000000044982 -423.819153705847 -0.000000010303 -423.819153706614 -0.000000000767 -423.819153706631 -0.000000000017 -423.819153706631 0.000000000000 -423.819153707 17 4.222489148288e+02 -1.908377393701e+03 6.028425259062e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22519324. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30123572e-01 -6.33113561e-01 -2.82034072e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007064102 -0.019061874 -0.009914822 0.013840041 0.059331759 0.036685696 -0.002152756 -0.013534588 -0.011408908 0.009157068 -0.010258952 0.009007867 -0.002694091 -0.001421598 0.008055105 0.003903961 -0.009352623 0.003532360 -0.017771309 -0.039097079 -0.029041665 0.004055949 0.009223639 -0.003325932 -0.010503661 0.018024048 -0.012849936 0.000439787 0.002773581 0.001196082 -0.002111648 0.003566889 0.001854966 -0.003256313 0.003892214 -0.000225409 -0.001997183 -0.005736956 0.001417809 0.004709110 0.000895891 0.003171520 0.003014030 0.000342640 0.000323493 0.005939326 0.003489428 0.002880208 0.005834901 -0.001325785 0.002084322 -0.000541706 -0.003894053 -0.003599860 -0.000890539 0.001259835 0.001914819 -0.009162153 -0.006568967 -0.002882611 0.007251287 0.007452551 0.001124896 0.059331759 0.012761333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -423.832969211734 -423.832982106154 -0.000012894420 -423.832982010323 0.000000095831 -423.832982135653 -0.000000125329 -423.832982152495 -0.000000016842 -423.832982154595 -0.000000002101 -423.832982155159 -0.000000000563 -423.832982155165 -0.000000000007 -423.832982155175 -0.000000000009 -423.832982155 9 4.217213643494e+02 -1.896778223945e+03 5.974517662997e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22518330. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 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 O O O O O O O O O O O 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 -18.801977 -18.753769 -10.024106 -9.955058 -9.927820 -9.907337 -9.901418 -9.893342 -9.882860 -1.000807 -0.923262 -0.745093 -0.696029 -0.664731 -0.604503 -0.563273 -0.538540 -0.481309 -0.441709 -0.423188 -0.403525 -0.401787 -0.386926 -0.373976 -0.358065 -0.351897 -0.345182 -0.328858 -0.323596 -0.307282 -0.297583 -0.287070 -0.252766 -0.236207 -0.224513 -0.083662 0.025669 0.053402 0.094378 0.101511 0.110524 0.118636 0.122397 0.135286 0.148841 0.157468 0.166726 0.171639 0.172874 0.177521 0.192962 0.195748 0.197845 0.221022 0.224371 0.243838 0.254736 0.261092 0.263955 0.275701 0.278153 0.291877 0.317138 0.319462 0.333221 0.352950 0.377685 0.396408 0.406626 0.414365 0.430677 0.443363 0.468032 0.499050 0.517689 0.535071 0.574747 0.604886 0.640158 0.724523 0.766838 0.808007 0.819398 0.843812 0.873614 0.886308 0.912235 0.943141 0.985877 0.995772 1.029051 1.080603 1.083646 1.084587 1.094198 1.098365 1.115559 1.128891 1.162484 1.210462 1.229993 1.279451 1.430888 1.672033 1.756279 22.330060 22.490976 22.555652 22.584119 22.613801 22.657154 22.689979 41.514845 41.562912 29.115723 29.117109 15.956706 15.959638 15.955740 15.955280 15.957666 15.956863 15.957728 2.479250 2.808930 1.523583 1.533454 1.459059 1.603239 1.422240 1.468167 1.615724 1.177272 1.423232 1.327943 1.461574 1.590898 1.176442 1.325130 1.279392 1.299692 1.299417 1.337946 1.246596 1.174068 1.840003 2.252852 1.394333 2.407793 1.775619 1.961888 2.116157 1.170698 1.136011 1.121464 1.235804 1.109919 1.525223 1.265297 0.906107 1.001749 1.133068 1.047464 1.225877 1.197193 1.360227 1.355749 1.642890 1.232633 1.157348 1.501039 1.314343 1.349650 1.505741 1.592169 1.579555 1.553281 1.823079 1.660502 1.679083 1.644402 2.150848 1.398965 2.060982 2.563478 2.382114 2.474510 2.139870 1.602743 1.994966 2.864291 1.849192 2.531853 2.744121 2.494940 2.789651 2.683999 2.767345 2.982611 2.929910 2.781192 3.092787 2.875321 3.067480 2.781437 2.556571 2.530762 2.686558 2.577121 2.686307 2.638110 2.616179 2.695677 2.719254 2.720345 2.750723 3.127448 5.032708 5.385991 57.409535 57.406284 57.392330 57.405167 57.380826 57.384033 57.395163 105.849246 105.840212 4.217213643494D+02 PT709.300S 2018-04-11T06:29:11.000+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 O O C C C C C C C H H H H H H H H H H H H -0.255968 -0.198500 -0.530559 0.488513 -0.685110 -0.252624 0.084876 -0.684307 -0.733550 0.215345 0.238764 0.229342 0.222413 0.226832 0.226082 0.218074 0.221954 0.230576 0.256518 0.236169 0.245162 0.00000 -9.90734 -9.90142 -9.89334 -9.88286 -1.00081 -0.92326 -0.74509 -0.69603 -0.66473 -0.60450 -0.56327 -0.53854 -0.48131 -0.44171 -0.42319 -0.40352 -0.40179 -0.38693 -0.37398 -0.35806 -0.35190 -0.34518 -0.32886 -0.32360 -0.30728 -0.29758 -0.28707 -0.25277 -0.23621 -0.22451 -0.08366 0.02567 0.05340 0.09438 0.10151 0.11052 0.11864 0.12240 0.13529 0.14884 0.15747 0.16673 0.17164 0.17287 0.17752 0.19296 0.19575 0.19785 0.22102 0.22437 0.24384 0.25474 0.26109 0.26396 0.27570 0.27815 0.29188 0.31714 0.31946 0.33322 0.35295 0.37768 0.39641 0.40663 0.41437 0.43068 0.44336 0.46803 0.49905 0.51769 0.53507 0.57475 0.60489 0.64016 0.72452 0.76684 0.80801 0.81940 0.84381 0.87361 0.88631 0.91224 0.94314 0.98588 0.99577 1.02905 1.08060 1.08365 1.08459 1.09420 1.09836 1.11556 1.12889 1.16248 1.21046 1.22999 1.27945 1.43089 1.67203 1.75628 22.33006 22.49098 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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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13241 0.85927 0.95005 0.90473 1.01804 1.16612 1.22776 0.21792 0.35546 0.44973 1.13253 0.85916 0.97466 0.85618 1.25575 1.07381 1.04768 0.41020 0.25384 0.39128 1.17426 0.81422 0.72296 0.67998 0.92957 0.86403 0.87889 0.17185 0.12606 0.11174 1.17447 0.81399 0.76412 0.36691 0.86266 0.91975 0.78081 -0.06730 -0.20109 0.18083 1.17426 0.81439 0.72644 0.68362 0.92934 0.91539 0.85467 0.24321 0.21647 0.13019 1.17444 0.81419 0.75082 0.60416 0.67475 0.98253 0.91606 0.03848 0.17984 0.12465 1.17465 0.81386 0.80543 0.28107 0.88511 0.81578 0.73818 0.09060 0.07802 0.17465 1.17423 0.81440 0.72790 0.67402 0.90014 0.93748 0.87981 0.17841 0.23176 0.14714 1.17446 0.81415 0.75659 0.65425 0.91949 0.94675 0.73403 0.22565 0.19547 0.24159 0.51369 0.28367 0.50998 0.26552 0.51066 0.27153 0.51135 0.27193 0.50968 0.24968 0.50981 0.25429 0.51624 0.26336 0.50717 0.27599 0.50872 0.26565 0.50825 0.24066 0.51289 0.25737 0.50741 0.23619 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C H H H H H H H H H H H H -0.281480 -0.255098 -0.473569 0.404844 -0.687983 -0.259937 0.142660 -0.665307 -0.662418 0.202637 0.224496 0.217807 0.216715 0.240637 0.235897 0.220406 0.216839 0.225628 0.251092 0.229740 0.256395 0.00000 4.91338343e-02 -7.50414592e-01 1.85581624e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1249 -1.9074 0.0472 1.9120 -45.2983 -58.9227 -54.9765 -2.2213 2.5778 -0.3860 7.7675 -5.8569 -1.9107 -2.2213 2.5778 -0.3860 4.0851 23.3117 5.0820 -8.8497 8.7159 -0.5788 0.8360 11.2159 -0.9370 1.0706 -1206.5118 -483.4309 -244.2553 -53.4206 35.9236 -53.2469 63.2210 8.3627 69.1909 -292.7731 -251.1023 -116.6790 17.1608 6.7822 -17.4019 0 -423.8329822 4.285E-9 2.341E-5 5.7749755,-4.3544495,-1.4205259,-1.6514485,1.916559,-0.2869587 C01 [X(C7H12O2)] 0.0491338 -0.7504146 0.0185582 @ -0.000005367 -0.000009632 0.000001908 0.000022533 0.000054653 0.000006823 0.000018227 0.000003963 -0.000045418 0.000072717 -0.000004985 0.000047163 0.000001513 0.000004871 0.000048301 0.000033434 0.000004690 -0.000007670 -0.000075980 -0.000056460 -0.000030830 -0.000032476 0.000007011 0.000008217 -0.000060462 0.000022342 -0.000007596 -0.000004055 0.000001197 0.000013433 -0.000007890 -0.000000187 0.000005885 -0.000000711 -0.000006056 -0.000008692 0.000007586 -0.000004868 0.000002272 0.000001353 -0.000009647 -0.000009760 0.000001876 0.000004112 -0.000014953 0.000006428 -0.000009532 -0.000014474 -0.000005754 0.000001932 0.000001970 -0.000000368 0.000002867 -0.000006646 0.000003156 0.000005713 -0.000008781 0.000010045 -0.000010001 0.000009569 0.000014194 -0.000001983 0.000009281 116.0737 AuxInfo=1/0/N:5,8,9,3,6,4,7,2,1/CRV:3.3,6.3,7.3,8.1/rA:21OO1CC3CCC3CC3HHHHHHHHHHHH/rB:;;s3;s3;s1;s1s2s4;s6;s4;s3;s3;s5;s5;s5;s6;s6;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000291416 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:5,8,9,3,6,4,7,2,1/CRV:3.3,6.3,7.3,8.1/rA:21OO1CC3CCC3CC3HHHHHHHHHHHH/rB:;;s3;s3;s1;s1s2s4;s6;s4;s3;s3;s5;s5;s5;s6;s6;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15432.inp" -scrdir="/scratch/" chk=000291416-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 000291416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 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 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 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 (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| 0.000119 0.000042 0.062853 0.023438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.672777e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 453.7720938932 114 264 114 35 35 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 21 21 21 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 0 116.0737 AuxInfo=1/0/N:5,8,9,3,6,4,7,2,1/CRV:3.3,6.3,7.3,8.1/rA:21OO1CC3CCC3CC3HHHHHHHHHHHH/rB:;;s3;s3;s1;s1s2s4;s6;s4;s3;s3;s5;s5;s5;s6;s6;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333163 0.000000 2.770803 3.799517 0.000000 2.400303 2.462736 1.520461 0.000000 3.185059 4.438983 1.552058 2.560331 0.000000 1.494581 2.755595 4.261410 3.785144 4.522216 0.000000 1.402096 1.256833 2.615601 1.503539 3.307032 2.460930 0.000000 2.489134 3.340414 5.022884 4.497886 5.625192 1.531725 3.232414 0.000000 3.641434 2.866391 2.539475 1.362328 3.533216 4.895007 2.442503 5.489663 0.000000 3.829975 4.595174 1.106214 2.147685 2.184032 5.320399 3.508763 5.965513 2.643119 0.000000 2.529104 4.043936 1.105319 2.158607 2.175128 3.919104 2.812273 4.471545 3.311257 1.783787 0.000000 3.893477 4.657838 2.204004 2.827676 1.104966 5.196870 3.699663 6.382152 3.440622 2.547652 3.101663 0.000000 3.968575 5.473892 2.197015 3.511553 1.105284 5.245364 4.292859 6.281050 4.456110 2.515877 2.510782 1.790245 0.000000 2.622443 4.119057 2.198714 2.836288 1.103324 3.749025 3.048906 5.006988 3.978913 3.103902 2.524509 1.791534 1.787689 0.000000 2.122199 2.422207 4.770443 4.029676 4.928793 1.104165 2.576628 2.188789 4.953968 5.822414 4.650254 5.405147 5.776073 4.120725 0.000000 2.055409 3.743634 4.591469 4.430037 4.560487 1.101956 3.283244 2.197514 5.651490 5.678258 4.169052 5.306590 5.119035 3.646864 1.811103 0.000000 3.443228 4.144953 6.076682 5.546788 6.562418 2.170659 4.207912 1.105945 6.516095 7.045096 5.519263 7.307062 7.195051 5.844232 2.553764 2.537085 0.000000 2.720794 4.025183 4.880573 4.634804 5.574196 2.184045 3.631195 1.103708 5.705657 5.748991 4.123719 6.458319 6.073649 5.054626 3.106053 2.552157 1.790283 0.000000 2.798204 2.880860 5.092533 4.304425 5.904640 2.181512 3.052254 1.102752 5.072168 5.940600 4.653439 6.564572 6.659982 5.420627 2.510677 3.109890 1.788948 1.796325 0.000000 4.541634 3.962004 2.787733 2.145870 3.749630 5.882130 3.464065 6.466973 1.095733 2.443005 3.649185 3.517009 4.510472 4.441541 6.002324 6.570538 7.520422 6.577998 6.067887 0.000000 4.002798 2.534823 3.535451 2.139926 4.445386 5.020463 2.630616 5.527840 1.095523 3.731940 4.216683 4.293352 5.436475 4.724281 4.881351 5.899882 6.475940 5.909417 4.949648 1.879065 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:5,8,9,3,6,4,7,2,1/CRV:3.3,6.3,7.3,8.1/rA:21OO1CC3CCC3CC3HHHHHHHHHHHH/rB:;;s3;s3;s1;s1s2s4;s6;s4;s3;s3;s5;s5;s5;s6;s6;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.4046037 1.0444914 0.8205617 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= 3081 NPrTT= 15450 LenC2= 2978 LenP2D= 10560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.58D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -423.586937171066 -423.547967226296 0.038969944769 -423.700973953740 -0.153006727444 -423.365200009657 0.335773944083 -423.810699709238 -0.445499699581 -423.831311570977 -0.020611861739 -423.832921312194 -0.001609741217 -423.832982694911 -0.000061382717 -423.832989199707 -0.000006504796 -423.832961958042 0.000027241665 -423.832962054481 -0.000000096439 -423.832962070296 -0.000000015815 -423.832962114565 -0.000000044269 -423.832962120537 -0.000000005972 -423.832962121098 -0.000000000561 -423.832962121167 -0.000000000068 -423.832962121180 -0.000000000013 -423.832962121 17 4.217214780794e+02 -1.896778326653e+03 5.974517925589e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22518522. IVT= 59140 IEndB= 59140 NGot= 402653184 MDV= 381106755 LenX= 381106755 LenY= 381093318 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22515885. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.19D-15 1.52D-09 XBig12= 1.28D+02 7.19D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 7.67D+01 1.78D+00. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 1.28D-01 4.68D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 3.03D-05 6.00D-04. 28 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 1.62D-09 6.31D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 6.10D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 283 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.741 11.168 90.463 4.584 -1.396 59.322 151.034 26.164 172.921 13.802 -11.137 92.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT470.600S 2018-04-11T06:31:15.000+02:00 -18.80196 -18.75377 -10.02411 -9.95505 -9.92782 -9.90734 -9.90142 -9.89334 -9.88286 -1.00081 -0.92326 -0.74509 -0.69603 -0.66473 -0.60450 -0.56327 -0.53854 -0.48131 -0.44171 -0.42318 -0.40352 -0.40179 -0.38692 -0.37397 -0.35806 -0.35190 -0.34518 -0.32886 -0.32360 -0.30728 -0.29758 -0.28707 -0.25276 -0.23621 -0.22451 -0.08366 0.02566 0.05341 0.09437 0.10151 0.11052 0.11864 0.12240 0.13529 0.14884 0.15746 0.16673 0.17165 0.17288 0.17753 0.19296 0.19575 0.19784 0.22103 0.22436 0.24386 0.25473 0.26108 0.26395 0.27570 0.27814 0.29188 0.31716 0.31948 0.33322 0.35301 0.37766 0.39640 0.40662 0.41438 0.43068 0.44338 0.46804 0.49906 0.51768 0.53506 0.57476 0.60487 0.64017 0.72453 0.76685 0.80801 0.81940 0.84381 0.87362 0.88631 0.91226 0.94315 0.98587 0.99577 1.02905 1.08060 1.08364 1.08459 1.09419 1.09836 1.11557 1.12888 1.16249 1.21048 1.23001 1.27944 1.43088 1.67203 1.75627 22.33006 22.49098 22.55565 22.58412 22.61380 22.65716 22.68998 41.51485 41.56291 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 O O C C C C C C C H H H H H H H H H H H H -0.281487 -0.255083 -0.473561 0.404766 -0.687967 -0.259801 0.142614 -0.665410 -0.662285 0.202649 0.224501 0.217812 0.216705 0.240627 0.235864 0.220372 0.216852 0.225644 0.251111 0.229732 0.256344 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.281487 -0.255083 -0.046411 0.404766 -0.012824 0.196436 0.142614 0.028197 -0.176209 0.00000 3.91621878e-02 -6.95254914e-01 2.84490449e-01 9.97409345e+01 1.11678059e+01 9.04633181e+01 4.58426075e+00 -1.39638931e+00 5.93217947e+01 -10.0805 -2.9834 0.0005 0.0006 0.0009 2.9401 43.9812 69.5114 83.5139 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 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 43.9796 69.4724 83.4875 98.4529 169.5968 210.1491 221.3291 255.3363 324.8260 360.0011 392.1094 482.6144 493.3245 564.7134 677.9755 741.8212 783.5067 791.1701 814.5677 841.0940 897.4565 990.2598 1009.1098 1015.9936 1060.2731 1076.1487 1095.0312 1112.6837 1155.3999 1244.5490 1278.1574 1300.1445 1316.3842 1355.3627 1381.7248 1389.4324 1413.7607 1455.6028 1463.4022 1467.2738 1473.9521 1484.2600 1489.9580 1607.1783 1646.0189 2985.8705 2992.5420 2999.6574 3027.9795 3054.5257 3081.5515 3087.7192 3092.2519 3098.4830 3100.5480 3117.9529 3212.4837 2.8653 4.5371 2.6651 3.4436 1.7844 1.6062 1.2898 1.6721 2.9025 3.3095 2.7736 4.2254 3.5578 3.2682 1.6394 2.6317 2.2640 1.2002 1.3702 2.9089 2.0197 1.3600 2.1118 2.4972 1.8614 1.5659 2.2195 4.3045 1.6827 1.4567 1.1194 1.7119 1.6316 1.3202 1.1981 1.2306 1.1803 1.0984 1.0432 1.0821 1.0483 1.0514 1.0624 9.5885 5.4503 1.0351 1.0360 1.0598 1.0591 1.1014 1.1000 1.0975 1.1036 1.1009 1.0616 1.1058 1.1154 0.0033 0.0129 0.0109 0.0197 0.0302 0.0418 0.0372 0.0642 0.1804 0.2527 0.2513 0.5799 0.5101 0.6141 0.4440 0.8533 0.8188 0.4426 0.5357 1.2125 0.9584 0.7858 1.2670 1.5188 1.2329 1.0685 1.5681 3.1399 1.3235 1.3294 1.0775 1.7049 1.6658 1.4289 1.3476 1.3997 1.3900 1.3712 1.3163 1.3726 1.3418 1.3647 1.3896 14.5925 8.7005 5.4372 5.4665 5.6185 5.7212 6.0544 6.1543 6.1651 6.2173 6.2274 6.0130 6.3337 6.7821 0.2782 3.6426 0.1234 1.3796 1.1403 2.1515 0.1693 0.7001 9.6441 6.9237 3.5668 2.0481 1.2600 2.2957 9.8069 13.8147 9.5723 7.8146 1.3679 4.8162 5.4135 61.3998 27.0114 29.8260 11.0930 2.9924 63.7121 285.5134 27.1134 34.0598 5.7659 38.8957 12.9003 1.7588 15.7250 22.9991 24.8591 13.8748 14.8390 12.6297 12.2487 13.6115 10.8303 138.0272 2.4707 37.5179 20.2873 27.8102 32.3345 8.1938 40.7916 36.1813 1.2519 36.8812 7.0309 32.0730 5.5018 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.05 -0.09 0.00 0.10 0.08 -0.04 0.02 0.05 0.01 0.02 -0.04 -0.08 -0.08 0.13 0.00 0.07 -0.07 0.01 0.06 -0.01 0.02 -0.23 0.06 0.07 -0.01 -0.13 -0.04 0.03 0.04 -0.07 0.11 0.09 -0.06 -0.16 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