Gaussian 09 GINC-KIMIK2080 CBGUSER 000278449 EM64L-G09RevD.01 25-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 118.0697 0 1 AuxInfo=1/0/N:8,4,9,5,6,7,3,2,1/CRV:3.2,6.3,7.1,8.1/rA:16OO1N1CCCC3CC2HHHHHHH/rB:;;;s1s4;s4;s1s2s6;s5;s3s6;s4;s4;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3016.inp" -scrdir="/scratch/" chk=000278449.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 000278449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 4 5 5 6 6 6 8 8 8 5 7 7 9 5 6 10 11 8 12 7 9 13 14 15 16 1.4735 1.3775 1.196 1.1545 1.5445 1.5391 1.1054 1.1065 1.5138 1.1108 1.5444 1.4534 1.1253 1.1016 1.0962 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 6 6 10 1 1 1 4 4 8 4 4 4 7 7 9 1 1 2 5 5 5 14 14 15 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 6 10 11 10 11 11 4 8 12 8 12 12 7 9 13 9 13 13 2 6 6 14 15 16 15 16 16 112.0868 105.6728 111.0278 111.6102 110.8159 112.2844 105.5418 105.8783 107.0052 102.9631 114.4114 112.8787 112.5983 104.5569 112.4518 111.1699 111.0474 108.3291 109.1571 120.6118 109.7736 129.5665 110.6882 112.0093 112.377 107.5621 106.1 107.8034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 3 3 9 9 6 6 16 16 -1 -2 180.116 estimate D2E/DX2|estimate D2E/DX2 180.9719 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 7 7 7 5 5 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 1 1 1 4 4 4 12 12 12 4 4 9 9 13 13 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 4 8 12 2 6 1 8 12 1 8 12 1 8 12 7 9 13 7 9 13 7 9 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 -11.5824 110.851 -130.2842 -178.4805 3.8103 14.3925 -103.189 126.3036 -105.8248 136.5937 6.0863 136.7208 19.1393 -111.3682 -12.0841 108.4991 -128.7626 108.2719 -131.1449 -8.4066 -133.9795 -13.3962 109.342 50.2069 170.2424 -68.2201 167.143 -72.8216 48.7159 -62.2124 57.8231 179.3606 5.5663 -171.8761 -115.9476 66.61 124.1917 -53.2507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 100 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 16 16 16 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= 2346 NPrTT= 12145 LenC2= 2282 LenP2D= 8624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.20D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00546 0.00732 0.02382 0.03576 0.04012 0.04455 0.05082 0.05597 0.05628 0.05810 0.06478 0.06991 0.07513 0.07942 0.08110 0.08488 0.09521 0.14190 0.14900 0.15650 0.15930 0.16096 0.19805 0.23344 0.24697 0.27064 0.27600 0.30605 0.30965 0.31114 0.32584 0.32872 0.33154 0.33547 0.33833 0.33981 0.34190 0.37723 0.46837 0.97852 1.25868 RFO step: Lambda=-7.39220632D-08. 1 2 0.00092377 0.00000039 0.00000048 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.85324 2.64425 2.33528 2.25480 2.93838 2.93901 2.08476 2.08005 2.89331 2.08265 2.96392 2.78276 2.08599 2.08403 2.08881 2.08624 1.93936 1.81700 1.92382 1.95294 1.90016 1.97234 1.89624 1.81731 1.90465 1.82358 2.01477 1.95288 1.93610 1.80596 1.98609 1.96608 1.93479 1.88046 1.88735 2.15821 1.89967 2.22502 1.92279 1.91657 1.95092 1.89015 1.89185 1.89020 3.14046 3.15661 -0.35540 1.80506 -2.40655 -3.10336 0.06211 0.49611 -1.59122 2.45568 -1.53923 2.65663 0.42034 2.63179 0.54446 -1.69183 -0.45653 1.64450 -2.48239 1.59523 -2.58692 -0.43062 -2.57939 -0.47835 1.67794 0.94138 3.02176 -1.16317 2.98005 -1.22276 0.87550 -1.05854 1.02184 3.12010 0.25581 -2.86074 -1.87978 1.28685 2.34145 -0.77510 0.00008 0.00011 -0.00005 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00003 0.00000 -0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00006 -0.00008 -0.00002 -0.00009 0.00003 0.00006 0.00000 -0.00007 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00010 0.00019 -0.00013 0.00014 -0.00006 0.00002 -0.00017 0.00001 -0.00001 -0.00002 0.00013 -0.00003 -0.00009 0.00005 0.00003 -0.00009 0.00006 0.00004 -0.00007 -0.00002 -0.00001 0.00004 -0.00004 0.00005 0.00012 -0.00004 -0.00008 -0.00001 0.00009 -0.00019 0.00026 0.00042 0.00030 0.00003 0.00011 -0.00051 -0.00058 -0.00055 -0.00049 -0.00056 -0.00053 -0.00028 -0.00035 -0.00032 0.00055 0.00067 0.00052 0.00047 0.00059 0.00045 0.00023 0.00035 0.00021 -0.00022 -0.00026 -0.00017 -0.00013 -0.00017 -0.00008 -0.00014 -0.00018 -0.00008 -0.00045 -0.00036 -0.00054 -0.00045 -0.00051 -0.00042 0.00020 0.00021 0.00000 0.00001 -0.00002 -0.00001 -0.00014 0.00006 0.00010 0.00002 -0.00009 -0.00014 0.00005 -0.00006 0.00006 -0.00006 -0.00008 0.00000 0.00033 -0.00022 0.00004 -0.00015 0.00002 0.00008 -0.00004 -0.00006 0.00012 -0.00005 -0.00006 0.00014 -0.00001 0.00007 -0.00004 -0.00020 0.00002 -0.00006 -0.00002 0.00008 -0.00009 0.00019 -0.00010 -0.00003 0.00006 -0.00003 0.00009 0.00002 0.00018 0.00035 0.00023 0.00015 -0.00007 -0.00023 -0.00030 -0.00027 -0.00043 -0.00050 -0.00048 -0.00053 -0.00060 -0.00058 0.00017 0.00021 0.00029 0.00057 0.00061 0.00069 0.00052 0.00056 0.00064 -0.00099 -0.00096 -0.00094 -0.00084 -0.00082 -0.00079 -0.00087 -0.00084 -0.00082 -0.00007 -0.00030 -0.00013 -0.00036 -0.00001 -0.00023 0.00022 0.00028 -0.00008 -0.00001 -0.00011 0.00002 -0.00009 0.00006 0.00003 0.00003 -0.00009 -0.00012 0.00004 -0.00003 0.00005 -0.00005 0.00002 0.00020 0.00020 -0.00008 -0.00002 -0.00012 -0.00015 0.00008 -0.00004 -0.00008 0.00025 -0.00008 -0.00015 0.00019 0.00002 -0.00001 0.00002 -0.00017 -0.00005 -0.00008 -0.00003 0.00012 -0.00013 0.00024 0.00002 -0.00007 -0.00002 -0.00004 0.00017 -0.00017 0.00045 0.00077 0.00054 0.00017 0.00004 -0.00074 -0.00088 -0.00083 -0.00092 -0.00106 -0.00100 -0.00081 -0.00095 -0.00090 0.00072 0.00088 0.00081 0.00104 0.00120 0.00113 0.00076 0.00091 0.00085 -0.00121 -0.00122 -0.00110 -0.00098 -0.00099 -0.00087 -0.00100 -0.00102 -0.00090 -0.00052 -0.00066 -0.00067 -0.00080 -0.00052 -0.00065 2.85346 2.64453 2.33520 2.25479 2.93827 2.93903 2.08467 2.08012 2.89334 2.08268 2.96383 2.78263 2.08603 2.08400 2.08885 2.08619 1.93938 1.81720 1.92402 1.95286 1.90014 1.97221 1.89609 1.81739 1.90461 1.82350 2.01502 1.95279 1.93595 1.80615 1.98611 1.96607 1.93481 1.88029 1.88730 2.15813 1.89964 2.22514 1.92266 1.91681 1.95093 1.89008 1.89183 1.89015 3.14063 3.15645 -0.35495 1.80583 -2.40601 -3.10319 0.06215 0.49537 -1.59210 2.45485 -1.54014 2.65557 0.41934 2.63098 0.54351 -1.69272 -0.45582 1.64538 -2.48157 1.59627 -2.58572 -0.42949 -2.57863 -0.47744 1.67880 0.94017 3.02054 -1.16427 2.97907 -1.22375 0.87463 -1.05954 1.02082 3.11920 0.25529 -2.86139 -1.88045 1.28605 2.34093 -0.77575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000021 0.003856 0.000924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.189015e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 4 4 4 4 5 5 6 6 6 8 8 8 5 7 7 9 5 6 10 11 8 12 7 9 13 14 15 16 1.5099 1.3993 1.2358 1.1932 1.5549 1.5553 1.1032 1.1007 1.5311 1.1021 1.5684 1.4726 1.1039 1.1028 1.1053 1.104 -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 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 5 5 5 5 6 6 10 1 1 1 4 4 8 4 4 4 7 7 9 1 1 2 5 5 5 14 14 15 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 6 10 11 10 11 11 4 8 12 8 12 12 7 9 13 9 13 13 2 6 6 14 15 16 15 16 16 111.117 104.1067 110.2269 111.8954 108.871 113.0065 108.6463 104.1242 109.1285 104.4835 115.4377 111.8915 110.9303 103.474 113.7945 112.6481 110.8552 107.7422 108.1371 123.6564 108.8433 127.4841 110.1675 109.8111 111.7792 108.2977 108.3951 108.3003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 3 9 6 16 -1 179.935 -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 7 7 7 5 5 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 1 1 1 4 4 4 12 12 12 4 4 9 9 13 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 5 5 5 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 4 8 12 2 6 1 8 12 1 8 12 1 8 12 7 9 13 7 9 13 7 9 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 -20.3629 103.4222 -137.885 -177.8096 3.5584 28.425 -91.17 140.6999 -88.1911 152.2139 24.0838 150.7905 31.1955 -96.9346 -26.1574 94.2231 -142.2302 91.4001 -148.2194 -24.6727 -147.788 -27.4075 96.1391 53.9373 173.1342 -66.6446 170.7442 -70.0589 50.1623 -60.6497 58.5472 178.7685 14.6567 -163.9083 -107.7037 73.7313 134.1553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.0697 AuxInfo=1/0/N:8,4,9,5,6,7,3,2,1/CRV:3.2,6.3,7.1,8.1/rA:16OO1N1CCCC3CC2HHHHHHH/rB:;;;s1s4;s4;s1s2s6;s5;s3s6;s4;s4;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.237367 0.000000 4.370544 3.949773 0.000000 2.408794 3.611259 3.492871 0.000000 1.473549 3.491201 4.360280 1.544530 0.000000 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0.02737 -0.00829 -0.00395 0.00757 -0.00871 0.05280 0.02423 -0.00080 -0.04787 -0.03707 0.04715 -0.03260 0.03165 -0.08378 0.08603 0.02561 0.08404 -0.04340 0.06989 0.00363 -0.05587 -0.05526 -0.01337 -0.04667 0.04960 -0.00270 0.01358 0.02848 0.04398 -0.00550 -0.00817 -0.00662 -0.01110 -0.04791 0.04092 0.03507 -0.10448 -0.04797 0.04604 -0.07473 -0.04169 -0.03045 0.17282 0.01063 0.02203 -0.00354 -0.11967 -0.11027 -0.12763 0.16275 0.03659 0.01445 0.47892 -0.11263 -0.33687 0.31972 -0.94791 0.57942 0.53186 0.13707 -0.37864 -0.20677 0.03310 -0.10791 0.01347 0.02083 0.00636 0.01166 0.00614 0.00005 -0.00450 -0.00122 0.00482 0.00009 0.00009 -0.00022 0.00073 0.00007 0.00017 0.00036 0.00077 0.00404 -0.00229 0.00193 -0.00141 0.00054 -0.00048 -0.01627 -0.02236 0.00280 -0.00265 0.03233 -0.01503 -0.01773 -0.05139 -0.04388 0.06275 -0.02237 -0.13525 -0.08372 0.06116 -0.03395 -0.01160 -0.03879 0.03714 -0.01817 0.02090 -0.03798 0.04673 -0.05207 0.37326 -0.49269 -0.67834 -0.45988 0.11787 -0.53897 -0.57673 -1.03365 1.09764 0.13899 0.93233 -0.54463 0.79734 0.06773 0.01665 -0.41341 0.49310 -0.58269 -0.08017 0.02729 -0.43178 -0.24217 0.11898 -0.22655 -0.07268 -0.01825 -0.27225 -0.88368 0.25309 0.24878 -0.22296 0.08565 0.61423 -0.26283 -0.05453 -0.12639 0.13952 0.01469 -0.34008 -0.03187 -0.46374 -0.13113 -0.04443 -1.29933 0.22158 0.16830 -0.78352 0.26279 0.78702 -0.45804 2.14917 -0.78623 -0.50558 0.48429 0.41202 0.15823 -0.15525 0.18193 -0.06193 -0.07587 -0.03698 -0.10232 -0.09177 -0.05862 0.01640 -0.00709 -0.01368 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 N 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 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 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 N 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 1.13241 0.85923 0.95863 0.87576 1.07181 1.09656 1.25594 0.21134 0.27859 0.45373 1.13247 0.85917 0.98046 0.82128 1.27290 1.12322 1.00917 0.39229 0.21443 0.34046 1.16037 0.82963 0.95062 0.72932 0.89444 0.84000 1.00586 0.18201 0.20286 0.16642 1.17425 0.81421 0.72453 0.66063 0.82799 0.90311 0.95008 0.03707 0.15244 0.24862 1.17447 0.81407 0.75297 0.53180 0.91061 0.68346 0.94905 0.07013 0.02335 0.12247 1.17421 0.81414 0.72710 0.61334 0.90786 0.88105 0.89209 0.08747 0.02845 0.14075 1.17454 0.81399 0.80299 0.23056 0.81261 0.91595 0.75489 0.08791 0.08233 0.14880 1.17420 0.81433 0.72849 0.67754 0.92747 0.93610 0.87294 0.21207 0.22849 0.12320 1.17455 0.81377 0.78084 0.28943 0.84442 0.81375 0.90281 0.19045 0.21744 0.14511 0.51274 0.22737 0.50853 0.23395 0.51471 0.23488 0.49498 0.20261 0.50789 0.23970 0.51064 0.26388 0.50995 0.25308 3.0818 4.0372 -3.0350 5.9167 -53.9170 -60.2974 -53.0250 4.1521 6.3081 -4.3367 1.8295 -4.5510 2.7215 4.1521 6.3081 -4.3367 -20.4720 13.4227 -18.5054 -7.8206 -1.1645 -14.2529 -2.7044 -6.6176 -1.3057 4.6983 -740.7110 -476.3614 -280.9658 5.5761 73.9782 -15.9879 -53.1861 63.9665 -57.2570 -207.5633 -184.1229 -120.6368 -30.3825 20.2423 6.3155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,4,9,5,6,7,3,2,1/CRV:3.2,6.3,7.1,8.1/rA:16OO1N1CCCC3CC2HHHHHHH/rB:;;;s1s4;s4;s1s2s6;s5;s3s6;s4;s4;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.324179 0.000000 4.338177 4.071287 0.000000 2.417291 3.646477 3.581926 0.000000 1.509868 3.583911 4.220064 1.554923 0.000000 2.415710 2.519155 2.665687 1.555257 2.452637 0.000000 1.399277 1.235778 3.548273 2.452664 2.399999 1.568438 0.000000 2.477686 4.400630 4.084600 2.609048 1.531072 3.314892 3.316875 0.000000 3.351238 3.192419 1.193190 2.536790 3.283519 1.472571 2.504587 3.519621 0.000000 2.903773 4.024934 4.499112 1.103206 2.195680 2.178481 2.946376 3.499214 3.402588 0.000000 3.353267 4.570126 3.447621 1.100716 2.214918 2.229021 3.390382 2.723827 2.659394 1.790289 0.000000 2.080058 4.287395 5.299064 2.215913 1.102090 3.347639 3.186107 2.182740 4.334192 2.386227 2.826284 0.000000 3.217631 2.766370 3.186616 2.226990 3.362599 1.103857 2.175704 4.379603 2.097374 2.378450 2.845291 4.093756 0.000000 2.675264 4.667340 4.882584 3.544694 2.173629 4.130553 3.745474 1.102819 4.364144 4.337791 3.796252 2.529745 5.194954 0.000000 3.438638 5.403636 4.574155 2.946261 2.170976 3.964806 4.256687 1.105349 4.107007 3.735161 2.696319 2.512202 4.964262 1.789812 0.000000 2.803182 4.203788 3.171770 2.825417 2.194828 3.084479 3.223973 1.103989 2.839517 3.880220 2.818914 3.109675 4.179444 1.789807 1.790790 0.000000 1.9472087 1.6620646 1.1652999 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2346 NPrTT= 12145 LenC2= 2285 LenP2D= 8634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.71D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -437.253043576269 -437.154167899806 0.098875676463 -437.387223135598 -0.233055235792 -437.407929756192 -0.020706620594 -437.451237749960 -0.043307993768 -437.455796878781 -0.004559128821 -437.456021320841 -0.000224442059 -437.456097724546 -0.000076403705 -437.456102141392 -0.000004416846 -437.456167353368 -0.000065211976 -437.456167386798 -0.000000033431 -437.456167404175 -0.000000017376 -437.456167432456 -0.000000028281 -437.456167438146 -0.000000005690 -437.456167438574 -0.000000000428 -437.456167438601 -0.000000000027 -437.456167438602 -0.000000000001 -437.456167439 17 4.359184713246e+02 -1.886645256471e+03 5.807698696100e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15902387. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21246873e+00 1.58836354e+00 -1.19404720e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.010009509 -0.003373917 -0.001551096 -0.038586066 -0.058293571 0.004395464 -0.044959476 0.021221005 0.071455927 0.002319645 0.018772112 -0.008934819 0.011045524 0.001882195 -0.004837332 -0.008249519 0.003873242 -0.014185574 0.020323747 0.034196407 -0.005968960 0.009277744 -0.000317662 0.008695493 0.035773432 -0.020174281 -0.062973491 -0.000450465 -0.003213980 0.000282536 0.001023890 -0.003781599 0.000115695 -0.001758197 0.005832329 0.005138707 0.006055541 -0.001868215 0.010997772 0.001936599 -0.001068097 -0.001969489 0.001689370 0.005649250 -0.001662264 -0.005451277 0.000664781 0.001001430 0.071455927 0.021030298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -437.466570085994 -437.466589500684 -0.000019414690 -437.466589050729 0.000000449955 -437.466589694832 -0.000000644103 -437.466589752867 -0.000000058035 -437.466589768055 -0.000000015188 -437.466589768603 -0.000000000548 -437.466589768682 -0.000000000079 -437.466589768713 -0.000000000031 -437.466589768707 0.000000000006 -437.466589769 10 4.353923822616e+02 -1.878843898577e+03 5.772129287284e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15902214. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.29461 -0.34089 0.37483 0.13149 -0.85615 0.75176 0.29422 -0.64878 -0.00141 0.08923 1.05742 2.22439 -1.02305 0.72838 -0.54476 -0.39192 0.77067 -0.22950 0.18474 -0.06261 -0.08181 0.02474 -0.09960 -0.08491 -0.08596 0.04063 -0.01635 -0.00763 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 N 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 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 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 N 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 1.13247 0.85920 0.96131 0.88714 1.05874 1.08761 1.24947 0.22074 0.28926 0.45637 1.13256 0.85910 0.98402 0.84404 1.24404 1.11980 1.00501 0.38950 0.24247 0.35540 1.16047 0.82958 0.95703 0.75602 0.85519 0.82910 1.01504 0.20307 0.21826 0.16938 1.17428 0.81422 0.72605 0.66353 0.82225 0.90861 0.93876 0.03926 0.16995 0.22308 1.17453 0.81406 0.75287 0.55136 0.91581 0.66338 0.94041 0.08673 0.03184 0.10768 1.17425 0.81413 0.72864 0.61648 0.92067 0.87117 0.87021 0.11194 0.03999 0.12074 1.17465 0.81402 0.80239 0.25565 0.79861 0.89964 0.73544 0.08513 0.07326 0.16100 1.17422 0.81436 0.72677 0.68725 0.93145 0.92936 0.86377 0.21878 0.21272 0.11594 1.17463 0.81381 0.78545 0.31801 0.80906 0.79644 0.90759 0.20502 0.22057 0.12264 0.51271 0.22829 0.50949 0.23651 0.51724 0.23195 0.50325 0.19249 0.50716 0.24214 0.50677 0.27231 0.50797 0.24582 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C H H H H H H H -0.202313 -0.175946 0.006848 -0.479989 -0.038661 -0.268230 0.200231 -0.674624 -0.153211 0.258996 0.254000 0.250815 0.304265 0.250701 0.220915 0.246203 0.00000 1.13658764e+00 1.66434568e+00 -1.16145264e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8889 4.2303 -2.9521 5.9124 -51.9483 -60.4302 -55.0651 3.6757 5.8030 -5.6011 3.8662 -4.6157 0.7494 3.6757 5.8030 -5.6011 -31.1894 14.4628 -22.7387 -9.3628 2.2744 -10.8403 -3.8634 -6.9076 0.5027 4.1969 -644.7907 -480.9330 -359.8689 -8.0317 64.9617 -25.0563 -72.4756 68.3397 -76.9313 -194.7282 -180.1852 -136.8700 -34.1445 19.4517 4.0462 0 -437.4665898 2.649E-9 3.917E-5 2.8744444,-3.4316421,0.5571977,2.732783,4.3143637,-4.1642555 C01 [X(C6H7N1O2)] 1.1365876 1.6643457 -1.1614526 @ 0.000104058 -0.000075642 -0.000003868 0.000036144 0.000032976 0.000003574 -0.000013951 -0.000009862 -0.000025886 0.000042826 -0.000048281 -0.000032758 -0.000026453 0.000092720 0.000011924 0.000001598 -0.000002845 0.000022264 -0.000176129 -0.000035836 -0.000016968 0.000006702 -0.000004418 0.000020676 0.000013751 0.000015523 -0.000035055 -0.000005009 0.000005346 0.000031538 0.000002504 0.000019005 0.000005850 0.000009956 0.000001687 0.000008412 -0.000000267 -0.000012384 -0.000014919 -0.000018112 0.000002428 0.000004517 0.000013231 0.000007191 0.000029794 0.000009153 0.000012393 -0.000009095 118.0697 AuxInfo=1/0/N:8,4,9,5,6,7,3,2,1/CRV:3.2,6.3,7.1,8.1/rA:16OO1N1CCCC3CC2HHHHHHH/rB:;;;s1s4;s4;s1s2s6;s5;s3s6;s4;s4;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000278449 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:8,4,9,5,6,7,3,2,1/CRV:3.2,6.3,7.1,8.1/rA:16OO1N1CCCC3CC2HHHHHHH/rB:;;;s1s4;s4;s1s2s6;s5;s3s6;s4;s4;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29273.inp" -scrdir="/scratch/" chk=000278449-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 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 (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 0.000055 0.006181 0.002688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.123321e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 428.7720223431 104 244 104 33 33 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,4,9,5,6,7,3,2,1/CRV:3.2,6.3,7.1,8.1/rA:16OO1N1CCCC3CC2HHHHHHH/rB:;;;s1s4;s4;s1s2s6;s5;s3s6;s4;s4;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.324178 0.000000 4.338177 4.071287 0.000000 2.417291 3.646476 3.581927 0.000000 1.509868 3.583910 4.220063 1.554923 0.000000 2.415710 2.519155 2.665687 1.555257 2.452637 0.000000 1.399278 1.235778 3.548273 2.452664 2.399998 1.568438 0.000000 2.477686 4.400629 4.084599 2.609048 1.531072 3.314892 3.316875 0.000000 3.351237 3.192417 1.193191 2.536790 3.283518 1.472571 2.504586 3.519620 0.000000 2.903773 4.024933 4.499112 1.103206 2.195680 2.178481 2.946375 3.499214 3.402587 0.000000 3.353267 4.570126 3.447621 1.100716 2.214918 2.229021 3.390382 2.723827 2.659395 1.790289 0.000000 2.080058 4.287394 5.299064 2.215912 1.102090 3.347639 3.186107 2.182741 4.334192 2.386227 2.826284 0.000000 3.217631 2.766370 3.186615 2.226990 3.362598 1.103856 2.175703 4.379603 2.097373 2.378449 2.845291 4.093756 0.000000 2.675265 4.667340 4.882584 3.544694 2.173629 4.130554 3.745474 1.102819 4.364144 4.337790 3.796252 2.529745 5.194954 0.000000 3.438638 5.403635 4.574154 2.946261 2.170975 3.964806 4.256687 1.105349 4.107007 3.735161 2.696319 2.512202 4.964261 1.789812 0.000000 2.803182 4.203787 3.171770 2.825417 2.194828 3.084480 3.223973 1.103988 2.839517 3.880220 2.818914 3.109675 4.179444 1.789807 1.790789 0.000000 C6H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,4,9,5,6,7,3,2,1/CRV:3.2,6.3,7.1,8.1/rA:16OO1N1CCCC3CC2HHHHHHH/rB:;;;s1s4;s4;s1s2s6;s5;s3s6;s4;s4;s5;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 1.9472090 1.6620648 1.1653002 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= 2346 NPrTT= 12145 LenC2= 2285 LenP2D= 8634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.71D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -437.266267765596 -437.313574006763 -0.047306241166 -437.358546799043 -0.044972792280 -437.036748641158 0.321798157885 -437.446571944846 -0.409823303688 -437.465797559652 -0.019225614807 -437.466493088433 -0.000695528780 -437.466604445446 -0.000111357013 -437.466624971858 -0.000020526412 -437.466627439287 -0.000002467429 -437.466608763731 0.000018675556 -437.466608795245 -0.000000031514 -437.466608787052 0.000000008193 -437.466608837101 -0.000000050049 -437.466608840410 -0.000000003309 -437.466608840706 -0.000000000296 -437.466608840723 -0.000000000018 -437.466608840725 -0.000000000001 -437.466608841 18 4.353922655862e+02 -1.878843784621e+03 5.772128878513e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15902386. IVT= 52450 IEndB= 52450 NGot= 939524096 MDV= 924563117 LenX= 924563117 LenY= 924551860 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= 5460 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15896590. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.59D-15 1.96D-09 XBig12= 1.00D+02 5.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.59D-15 1.96D-09 XBig12= 7.50D+01 2.18D+00. 48 vectors produced by pass 2 Test12= 4.59D-15 1.96D-09 XBig12= 3.39D-01 8.30D-02. 48 vectors produced by pass 3 Test12= 4.59D-15 1.96D-09 XBig12= 2.36D-04 2.51D-03. 31 vectors produced by pass 4 Test12= 4.59D-15 1.96D-09 XBig12= 2.61D-08 2.96D-05. 3 vectors produced by pass 5 Test12= 4.59D-15 1.96D-09 XBig12= 4.61D-12 2.68D-07. 1 vectors produced by pass 6 Test12= 4.59D-15 1.96D-09 XBig12= 5.54D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 227 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.430 -1.058 72.308 4.514 2.358 58.473 137.295 0.007 133.767 18.550 8.620 98.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT339.900S 2018-03-25T12:07:01.000+02:00 -18.82778 -18.78451 -14.03524 -10.05577 -9.99639 -9.98889 -9.97033 -9.95178 -9.91488 -1.03063 -0.96580 -0.85787 -0.78149 -0.73008 -0.64779 -0.59276 -0.54598 -0.50923 -0.48708 -0.43324 -0.42618 -0.40718 -0.40054 -0.39015 -0.37121 -0.35272 -0.34632 -0.33108 -0.31753 -0.31137 -0.30683 -0.27523 -0.24801 -0.07501 -0.03584 -0.02767 0.01631 0.05987 0.07284 0.08348 0.08904 0.09596 0.10346 0.13445 0.14277 0.16331 0.17076 0.17187 0.18639 0.20821 0.22374 0.23471 0.26032 0.26748 0.28130 0.29689 0.31447 0.32523 0.33160 0.34857 0.35284 0.37007 0.37468 0.40435 0.44774 0.45261 0.46056 0.47768 0.49572 0.52303 0.55255 0.61745 0.64315 0.68623 0.75408 0.76828 0.78310 0.80626 0.85327 0.88388 0.89432 0.91947 0.93959 0.99061 1.02434 1.07218 1.08075 1.09818 1.13375 1.20887 1.26234 1.30967 1.33594 1.62168 1.69544 22.33024 22.45649 22.47896 22.58148 22.60279 22.61393 31.46803 41.47094 41.51819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C H H H H H H H -0.202260 -0.175937 0.006848 -0.480006 -0.038666 -0.268395 0.200192 -0.674552 -0.153165 0.259020 0.254045 0.250790 0.304309 0.250679 0.220901 0.246197 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.202260 -0.175937 0.006848 0.033059 0.212125 0.035914 0.200192 0.043225 -0.153165 0.00000 1.56143132e+00 -8.04055005e-01 1.52532131e+00 7.74300601e+01 -1.05793790e+00 7.23078476e+01 4.51405709e+00 2.35805813e+00 5.84728676e+01 -12.8328 -0.0011 -0.0011 -0.0009 4.1027 15.7689 75.4796 106.3231 141.4828 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 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 75.4743 106.3175 141.4813 218.2825 235.3232 327.7718 400.0578 408.7062 446.0989 512.8771 628.5593 643.3661 709.2005 774.6516 833.9030 848.3563 906.3374 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