Gaussian 09 GINC-KIMIK2064 CBGUSER 000138872 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:9,10,7,6,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:19O1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s3;s4;s8;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16982.inp" -scrdir="/scratch/" chk=000138872.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 8 3 4 5 8 6 9 7 11 7 12 13 10 14 15 16 17 18 19 1.2481 1.352 1.3518 1.3856 1.4527 1.3856 1.4926 1.3905 1.0847 1.3905 1.0847 1.0858 1.5256 1.0947 1.0949 1.0946 1.0931 1.0931 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 3 4 4 4 14 14 15 8 8 8 17 17 18 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 5 8 8 6 9 9 7 11 11 7 12 12 6 13 13 3 10 10 14 15 16 15 16 16 17 18 19 18 19 19 116.3592 124.0461 115.688 120.2658 124.0536 116.6025 119.3438 117.9012 122.4028 119.696 117.8985 121.6898 120.4117 119.7414 120.135 120.1236 121.5231 118.1514 120.3255 110.3435 111.0438 110.3539 107.9633 109.0984 107.9602 109.82 109.8366 109.4548 110.6765 108.531 108.4883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 3 3 2 2 8 8 2 2 5 5 2 2 9 9 2 2 2 6 6 6 3 3 11 11 4 4 12 12 1 1 1 3 3 3 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 3 3 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 10 10 10 10 10 10 5 8 6 9 7 11 7 11 1 10 1 10 7 12 7 12 14 15 16 14 15 16 6 13 6 13 5 13 5 13 17 18 19 17 18 19 -0.0266 -179.9015 0.0238 179.9465 0.0185 -179.967 179.888 -0.0975 179.8604 -0.1127 -0.0195 -179.9927 -0.0131 179.9782 -179.9338 0.0575 -119.5181 0.157 119.835 60.4084 -179.9165 -60.2385 -0.0062 -179.998 179.9797 -0.0121 0.0036 179.9955 -179.9878 0.0041 -118.713 119.3479 0.3386 61.261 -60.6781 -179.6874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 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 19 19 19 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= 15813 LenC2= 2967 LenP2D= 10780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.26D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00427 0.00802 0.00864 0.01391 0.01642 0.01978 0.02214 0.02230 0.02243 0.02250 0.02278 0.02313 0.06324 0.07150 0.07289 0.07409 0.14114 0.15999 0.16000 0.16000 0.16000 0.16000 0.16082 0.16134 0.16287 0.22123 0.22430 0.23882 0.24997 0.25007 0.25052 0.27192 0.29163 0.33479 0.34280 0.34282 0.34301 0.34457 0.34474 0.34627 0.35335 0.35433 0.35456 0.36736 0.43836 0.45343 0.47603 0.48797 0.53642 0.56734 0.83438 RFO step: Lambda=-1.30781712D-06. 1 2 3 0.00081829 0.00000165 0.00000000 0.00000118 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.39148 2.59364 2.58141 2.67543 2.85877 2.69111 2.86241 2.66745 2.06679 2.66708 2.07012 2.06931 2.86489 2.09014 2.08007 2.09009 2.08755 2.08737 2.08016 2.07039 2.14742 2.04765 2.08812 2.11963 2.04605 2.11750 2.06481 2.07443 2.14394 2.08769 2.08664 2.10885 2.07643 2.10424 2.10252 2.09204 2.13588 2.05527 1.94218 1.91246 1.94227 1.89749 1.87043 1.89769 1.92411 1.92464 1.91213 1.84428 1.92864 1.92932 -0.00004 3.14159 -0.00004 3.14138 0.00010 -3.14150 -3.14153 0.00006 3.14059 0.00020 -0.00097 -3.14136 0.00006 -3.14154 -3.14136 0.00022 -2.09688 0.00215 2.10150 1.04454 -3.13960 -1.04026 -0.00008 3.14150 3.14152 -0.00008 0.00001 -3.14158 -3.14158 0.00002 -2.12247 2.13086 0.00360 1.01789 -1.01197 -3.13923 -0.00044 -0.00039 0.00020 0.00001 0.00025 -0.00026 0.00002 -0.00013 -0.00006 0.00009 -0.00011 0.00002 0.00007 -0.00006 -0.00001 -0.00006 0.00007 0.00008 -0.00017 -0.00007 0.00013 0.00002 -0.00015 0.00000 -0.00003 0.00002 -0.00005 0.00005 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00010 -0.00008 -0.00002 0.00017 -0.00002 -0.00008 0.00002 -0.00008 0.00005 0.00007 0.00014 -0.00003 -0.00011 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00003 0.00000 0.00002 -0.00009 -0.00010 0.00002 -0.00010 0.00034 -0.00005 -0.00004 -0.00006 -0.00001 -0.00010 -0.00001 -0.00003 -0.00034 -0.00001 -0.00005 -0.00001 0.00003 0.00003 -0.00009 0.00001 0.00005 0.00011 -0.00016 -0.00007 0.00002 0.00005 -0.00005 -0.00035 0.00040 0.00003 -0.00017 0.00014 0.00003 0.00003 -0.00006 -0.00008 0.00018 -0.00010 0.00006 -0.00012 0.00005 0.00008 -0.00015 0.00008 -0.00010 -0.00011 0.00043 -0.00048 0.00011 0.00012 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00001 0.00006 -0.00006 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00038 0.00034 -0.00002 -0.00043 0.00028 -0.00008 -0.00050 -0.00073 0.00035 0.00009 0.00064 -0.00047 0.00006 -0.00025 -0.00015 0.00024 -0.00030 0.00010 0.00031 -0.00016 0.00001 -0.00016 0.00021 0.00026 -0.00047 -0.00035 0.00052 0.00005 -0.00056 0.00006 -0.00017 0.00011 -0.00020 0.00035 -0.00015 0.00014 0.00013 -0.00027 -0.00016 0.00017 -0.00001 -0.00009 0.00045 -0.00036 -0.00016 0.00107 -0.00013 -0.00052 0.00022 -0.00053 0.00042 0.00052 0.00066 0.00003 -0.00075 -0.00090 0.00014 0.00018 -0.00014 0.00001 -0.00009 -0.00004 -0.00013 -0.00008 0.00242 -0.00202 0.00246 -0.00198 0.00009 0.00011 -0.00007 -0.00005 -0.00004 -0.00008 -0.00012 0.00012 0.00007 0.00003 0.00004 0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00006 -0.00004 -0.00238 -0.00298 -0.00262 0.00218 0.00158 0.00194 -0.00059 -0.00083 0.00036 0.00000 0.00098 -0.00052 0.00002 -0.00031 -0.00016 0.00014 -0.00030 0.00006 -0.00003 -0.00017 -0.00004 -0.00017 0.00024 0.00029 -0.00056 -0.00035 0.00057 0.00016 -0.00073 -0.00001 -0.00015 0.00016 -0.00025 0.00000 0.00025 0.00017 -0.00005 -0.00012 -0.00013 0.00019 -0.00006 -0.00017 0.00063 -0.00046 -0.00010 0.00095 -0.00008 -0.00044 0.00007 -0.00045 0.00032 0.00041 0.00109 -0.00045 -0.00064 -0.00078 0.00013 0.00017 -0.00013 0.00001 -0.00008 -0.00003 -0.00013 -0.00008 0.00241 -0.00198 0.00245 -0.00194 0.00009 0.00010 -0.00006 -0.00004 -0.00009 -0.00008 -0.00006 0.00005 0.00007 0.00008 0.00004 0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00005 -0.00004 -0.00276 -0.00264 -0.00264 0.00174 0.00187 0.00186 2.39089 2.59281 2.58177 2.67542 2.85975 2.69058 2.86243 2.66714 2.06663 2.66722 2.06982 2.06937 2.86486 2.08996 2.08003 2.08993 2.08779 2.08766 2.07960 2.07004 2.14798 2.04780 2.08740 2.11962 2.04590 2.11766 2.06456 2.07443 2.14419 2.08786 2.08659 2.10873 2.07630 2.10443 2.10245 2.09186 2.13651 2.05481 1.94208 1.91341 1.94219 1.89705 1.87050 1.89725 1.92443 1.92504 1.91322 1.84383 1.92800 1.92854 0.00009 -3.14142 -0.00017 3.14140 0.00002 -3.14153 3.14153 -0.00002 -3.14019 -0.00178 0.00148 3.13989 0.00014 -3.14144 -3.14143 0.00018 -2.09697 0.00208 2.10144 1.04459 -3.13954 -1.04017 -0.00005 3.14153 3.14150 -0.00011 -0.00003 3.14158 3.14156 -0.00002 -2.12523 2.12822 0.00096 1.01963 -1.01010 -3.13737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000441 0.000096 0.003437 0.000818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.324090e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 8 3 4 5 8 6 9 7 11 7 12 13 10 14 15 16 17 18 19 1.2655 1.3725 1.366 1.4158 1.5128 1.4241 1.5147 1.4116 1.0937 1.4114 1.0955 1.095 1.516 1.1061 1.1007 1.106 1.1047 1.1046 1.1008 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 3 4 4 4 14 14 15 8 8 8 17 17 18 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 5 8 8 6 9 9 7 11 11 7 12 12 6 13 13 3 10 10 14 15 16 15 16 16 17 18 19 18 19 19 118.6247 123.0379 117.3214 119.6407 121.446 117.2301 121.3239 118.3048 118.8563 122.8389 119.6159 119.5556 120.8285 118.9706 120.5641 120.4653 119.865 122.3769 117.7581 111.2788 109.5757 111.2841 108.7184 107.1675 108.7298 110.2434 110.2735 109.5571 105.6695 110.5027 110.5419 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 4 4 3 3 2 2 8 8 2 2 5 5 2 2 9 9 2 2 2 6 6 6 3 3 11 11 4 4 12 12 1 1 1 3 3 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 3 3 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 10 10 10 10 10 5 8 6 9 7 11 7 11 1 10 1 10 7 12 7 12 14 15 16 14 15 16 6 13 6 13 5 13 5 13 17 18 19 17 18 -0.0022 -180.0002 -0.0024 179.9881 0.0058 -179.9948 180.0038 0.0032 -180.0574 0.0115 -0.0555 180.0134 0.0032 -179.9972 -179.9869 0.0127 -120.1426 0.1234 120.4072 59.8479 -179.886 -59.6023 -0.0048 179.9948 179.9958 -0.0046 0.0006 180.0009 180.001 0.0014 -121.6085 122.0892 0.2061 58.3207 -57.9816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 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0.04254 -0.01709 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 1.13251 0.85918 0.97559 0.85888 1.21084 1.22718 0.93886 0.32225 0.33816 0.34877 1.15976 0.83022 0.89230 0.74950 0.96354 1.14370 0.82737 -0.09712 0.25650 0.27685 1.17431 0.81385 0.77270 0.36763 0.92060 0.91498 0.78693 -0.08089 0.08152 0.22535 1.17439 0.81400 0.77309 0.32635 0.88700 0.94337 0.74819 -0.04808 0.01945 0.20802 1.17433 0.81402 0.75712 0.51067 0.94791 0.95056 0.74397 0.07315 0.11217 0.20764 1.17433 0.81404 0.75648 0.50592 0.95460 0.92940 0.76181 0.18610 -0.00790 0.22755 1.17440 0.81409 0.76031 0.49953 0.93542 0.95565 0.72999 -0.04627 0.12997 0.22832 1.17462 0.81376 0.79874 0.33404 0.90716 0.90963 0.65875 0.07836 0.03529 0.16016 1.17415 0.81428 0.72682 0.71128 0.92242 0.90839 0.92805 0.20450 0.20099 0.20374 1.17418 0.81424 0.73019 0.69801 0.93926 0.87624 0.93163 0.22235 0.15394 0.22309 0.51199 0.19786 0.51792 0.22836 0.51957 0.23295 0.51143 0.25789 0.50981 0.23429 0.51147 0.25795 0.50801 0.24825 0.50801 0.24820 0.51007 0.24482 4.1344 -0.0467 0.0009 4.1346 -60.4237 -54.7801 -59.2465 -5.8469 -0.0214 -0.0066 -2.2736 3.3699 -1.0964 -5.8469 -0.0214 -0.0066 45.0964 -25.9407 -0.0111 4.0250 12.6540 0.0518 -4.5091 -0.1214 -0.0002 0.0179 -1392.8860 -585.9574 -73.0996 -56.0028 -0.1750 -5.4247 0.0194 0.0468 -0.0279 -317.0901 -234.2557 -119.2771 -0.0181 0.0024 4.8434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,10,7,6,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:19O1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s3;s4;s8;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.613423 0.000000 2.407638 1.372494 0.000000 4.758211 1.366021 2.355022 0.000000 2.846264 2.450905 1.415775 2.798812 0.000000 5.041907 2.433868 2.766492 1.424073 2.431934 0.000000 4.255503 2.834857 2.427361 2.450796 1.411555 1.411356 0.000000 1.265514 2.465413 1.512796 3.724594 2.532083 4.279110 3.816901 0.000000 6.067424 2.460471 3.727021 1.514720 4.313128 2.562260 3.849326 4.921475 0.000000 2.440206 2.851442 2.592915 4.215475 3.890566 5.148779 5.019790 1.516033 5.039704 0.000000 2.509143 3.419340 2.166836 3.890657 1.093696 3.444558 2.205224 2.715339 5.404123 4.218187 0.000000 6.123701 3.413793 3.861427 2.183353 3.433653 1.095462 2.185545 5.373750 2.772944 6.201382 4.370886 0.000000 4.941476 3.929869 3.429487 3.448351 2.182558 2.181326 1.095031 4.710500 4.740090 6.010816 2.561581 2.527947 0.000000 6.722207 3.201921 4.384597 2.175713 4.834304 2.887788 4.215095 5.611970 1.106053 5.763298 5.912303 2.836355 4.992655 0.000000 6.036861 2.514837 3.886378 2.150169 4.777957 3.458811 4.600957 4.806247 1.100724 4.591478 5.832050 3.831343 5.583239 1.793419 0.000000 6.724324 3.203519 4.385924 2.175762 4.834648 2.886252 4.214228 5.614002 1.106030 5.766123 5.912757 2.833364 4.991226 1.780119 1.793529 0.000000 3.164346 2.786755 2.860728 4.066865 4.198529 5.121368 5.176258 2.162782 4.706733 1.104683 4.662021 6.118763 6.202730 5.277253 4.168888 5.569732 0.000000 3.167111 2.782352 2.858723 4.062400 4.197400 5.117905 5.174139 2.163094 4.701466 1.104590 4.662189 6.115062 6.201023 5.561651 4.162257 5.276027 1.760563 0.000000 2.562373 3.938490 3.514055 5.304413 4.679868 6.178917 5.920158 2.151117 6.134826 1.100772 4.797874 7.247671 6.851922 6.848097 5.646648 6.850385 1.812136 1.812490 0.000000 2.3852994 0.9874909 0.7045222 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 15813 LenC2= 2962 LenP2D= 10705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.43D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.434199099810 -439.503182896930 -0.068983797121 -439.563014792233 -0.059831895303 -439.222880428474 0.340134363759 -439.611433138949 -0.388552710475 -439.638964757673 -0.027531618724 -439.639153191232 -0.000188433559 -439.639166907272 -0.000013716039 -439.639174765757 -0.000007858485 -439.639180286307 -0.000005520550 -439.639180177687 0.000000108620 -439.639180384310 -0.000000206623 -439.639180408620 -0.000000024310 -439.639180415353 -0.000000006733 -439.639180415453 -0.000000000100 -439.639180415480 -0.000000000027 -439.639180415491 -0.000000000012 -439.639180415 17 4.381612212518e+02 -2.005446026706e+03 6.371620640206e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25688894. IVT= 61776 IEndB= 61776 NGot= 402653184 MDV= 377940678 LenX= 377940678 LenY= 377926313 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62658860e+00 -1.83582890e-02 3.51428867e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016326306 -0.027218200 -0.000042667 0.005491613 0.005440703 0.000069030 -0.001426586 0.007757390 -0.000113456 0.007575014 0.030760067 -0.000083201 0.000627471 -0.021064603 0.000032962 0.006262730 -0.017067057 0.000027147 0.006878497 -0.018001222 0.000013354 -0.030951558 0.026946464 0.000058689 0.001543935 0.009236321 0.000049221 0.001724274 -0.006645052 0.000216392 -0.008183637 0.000180289 -0.000000200 0.006647172 0.001395483 -0.000004518 0.001816737 -0.006422347 -0.000004831 0.006920589 0.000624999 -0.003942809 -0.003167830 0.002676458 -0.000001575 0.006970401 0.000609410 0.003917062 0.006260410 0.007072545 -0.001988321 0.006314281 0.007059484 0.001856961 -0.004977207 -0.003341132 -0.000059240 0.030951558 0.009932384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -439.649152555647 -439.649185156222 -0.000032600574 -439.649177023694 0.000008132528 -439.649188230798 -0.000011207104 -439.649188812943 -0.000000582145 -439.649188870755 -0.000000057812 -439.649188874847 -0.000000004093 -439.649188876541 -0.000000001693 -439.649188876581 -0.000000000040 -439.649188876597 -0.000000000016 -439.649188876588 0.000000000009 -439.649188877 11 4.374898370659e+02 -1.988682058970e+03 6.292126665827e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25687533. IVT= 61776 IEndB= 61776 NGot= 402653184 MDV= 377940678 LenX= 377940678 LenY= 377926313 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= 7021 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 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 -18.755968 -14.009920 -9.990631 -9.960785 -9.952624 -9.936290 -9.930124 -9.925562 -9.899883 -9.889686 -0.950250 -0.878769 -0.743686 -0.730388 -0.670520 -0.647012 -0.594381 -0.558378 -0.502311 -0.458905 -0.452099 -0.413956 -0.402399 -0.392850 -0.385174 -0.379063 -0.357579 -0.350117 -0.344992 -0.339639 -0.326263 -0.309280 -0.270910 -0.241978 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 1.13255 0.85915 0.97757 0.86728 1.21632 1.20048 0.94446 0.33698 0.33020 0.35490 1.15976 0.83028 0.88794 0.75865 0.95540 1.14348 0.82436 -0.08424 0.27253 0.28712 1.17442 0.81393 0.76800 0.43166 0.89850 0.89610 0.77375 -0.05888 0.07521 0.23056 1.17446 0.81406 0.77195 0.36250 0.87200 0.92592 0.74242 -0.03719 0.01268 0.21094 1.17439 0.81406 0.75727 0.53379 0.93975 0.93765 0.73353 0.06093 0.10153 0.21614 1.17440 0.81409 0.75626 0.53005 0.94426 0.91327 0.75246 0.17772 -0.01358 0.23776 1.17444 0.81414 0.75968 0.51318 0.92233 0.94633 0.72942 -0.03919 0.12361 0.23373 1.17469 0.81382 0.79848 0.34274 0.88896 0.90489 0.64734 0.07866 0.02420 0.16599 1.17419 0.81431 0.72511 0.72389 0.91672 0.89701 0.92297 0.20558 0.19626 0.20828 1.17419 0.81427 0.72852 0.70739 0.94126 0.87210 0.92696 0.22491 0.14435 0.22320 0.50769 0.20922 0.51379 0.24577 0.51447 0.24235 0.50664 0.26247 0.50694 0.23919 0.50667 0.26253 0.50178 0.24902 0.50182 0.24886 0.50671 0.25131 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.219882 -0.035283 -0.003247 0.150260 -0.269030 -0.286685 -0.177659 0.160231 -0.784315 -0.757154 0.283091 0.240445 0.243177 0.230885 0.253873 0.230801 0.249195 0.249314 0.241984 0.00000 1.57521146e+00 1.12266372e-01 -6.47052042e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0038 0.2854 -0.0016 4.0139 -60.0534 -54.4189 -59.9628 -6.0022 -0.0038 -0.0024 -1.9083 3.7261 -1.8178 -6.0022 -0.0038 -0.0024 48.2536 -22.5424 0.0000 4.9145 15.8210 -0.0018 -4.1143 0.5652 0.0021 0.0009 -1433.3438 -604.6565 -74.4983 -62.1791 0.1803 -13.5787 0.0270 0.2246 -0.0186 -326.0545 -243.5149 -124.2806 -0.0034 0.0720 3.6627 0 -439.6491889 3.331E-9 1.979E-4 -1.4188092,2.770265,-1.3514557,-4.4625087,-0.0028175,-0.0018187 C01 [X(C8H9N1O1)] 1.5752115 0.1122664 -0.0006471 @ 0.000333723 0.000294042 0.000047930 -0.000490369 -0.000177802 0.000013540 0.000702858 0.000329263 0.000030140 0.000332280 -0.000390231 -0.000014150 -0.000070503 -0.000090683 0.000001745 0.000055774 0.000334526 0.000002260 -0.000188110 -0.000053767 -0.000002915 -0.000630123 -0.000391700 -0.000120291 -0.000025917 -0.000049711 0.000001071 -0.000070058 -0.000189394 0.000013163 0.000058074 0.000026137 0.000000838 -0.000116274 -0.000006600 0.000001928 0.000017736 -0.000020397 -0.000000821 -0.000064149 0.000025032 0.000027513 0.000111549 0.000053865 0.000000382 -0.000062529 0.000027253 -0.000025889 -0.000035081 0.000075198 -0.000061281 -0.000044255 0.000091040 0.000077453 0.000185373 0.000113928 0.000007385 126.0917 AuxInfo=1/0/N:9,10,7,6,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:19O1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s3;s4;s8;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000138872 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:9,10,7,6,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:19O1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s3;s4;s8;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6976.inp" -scrdir="/scratch/" chk=000138872-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 000138872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000668 0.000198 0.006189 0.001488 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.777428e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 482.3303959186 118 276 118 36 36 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,10,7,6,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:19O1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s3;s4;s8;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.613424 0.000000 2.407638 1.372494 0.000000 4.758211 1.366020 2.355021 0.000000 2.846264 2.450905 1.415775 2.798812 0.000000 5.041907 2.433868 2.766492 1.424073 2.431934 0.000000 4.255502 2.834856 2.427360 2.450796 1.411555 1.411355 0.000000 1.265515 2.465413 1.512796 3.724594 2.532083 4.279110 3.816901 0.000000 6.067424 2.460471 3.727021 1.514720 4.313127 2.562260 3.849326 4.921475 0.000000 2.440206 2.851442 2.592915 4.215475 3.890566 5.148778 5.019790 1.516032 5.039703 0.000000 2.509143 3.419340 2.166835 3.890657 1.093696 3.444558 2.205223 2.715339 5.404122 4.218186 0.000000 6.123700 3.413793 3.861426 2.183353 3.433652 1.095462 2.185544 5.373750 2.772944 6.201381 4.370886 0.000000 4.941475 3.929869 3.429487 3.448351 2.182558 2.181326 1.095032 4.710500 4.740090 6.010815 2.561580 2.527948 0.000000 6.722207 3.201921 4.384597 2.175713 4.834304 2.887788 4.215095 5.611970 1.106052 5.763298 5.912303 2.836355 4.992655 0.000000 6.036861 2.514837 3.886378 2.150169 4.777957 3.458811 4.600957 4.806246 1.100725 4.591477 5.832049 3.831343 5.583240 1.793419 0.000000 6.724324 3.203519 4.385924 2.175763 4.834648 2.886253 4.214228 5.614002 1.106031 5.766123 5.912757 2.833365 4.991227 1.780119 1.793529 0.000000 3.164346 2.786755 2.860729 4.066865 4.198529 5.121368 5.176258 2.162781 4.706733 1.104683 4.662021 6.118763 6.202730 5.277253 4.168888 5.569732 0.000000 3.167112 2.782352 2.858723 4.062399 4.197400 5.117905 5.174139 2.163094 4.701466 1.104591 4.662189 6.115062 6.201024 5.561650 4.162256 5.276027 1.760562 0.000000 2.562373 3.938490 3.514055 5.304412 4.679868 6.178917 5.920157 2.151117 6.134826 1.100772 4.797874 7.247670 6.851921 6.848096 5.646648 6.850385 1.812136 1.812490 0.000000 C8H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,10,7,6,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:19O1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s3;s4;s8;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 2.3852997 0.9874911 0.7045223 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= 15813 LenC2= 2962 LenP2D= 10705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.43D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.451136256403 -439.515281189344 -0.064144932942 -439.569635014489 -0.054353825145 -439.257664516144 0.311970498345 -439.624858852895 -0.367194336752 -439.648876413594 -0.024017560698 -439.649151564040 -0.000275150446 -439.649158508842 -0.000006944802 -439.649166081051 -0.000007572210 -439.649196370881 -0.000030289830 -439.649196299396 0.000000071485 -439.649196463521 -0.000000164125 -439.649196494307 -0.000000030786 -439.649196503954 -0.000000009647 -439.649196504068 -0.000000000113 -439.649196504104 -0.000000000037 -439.649196504111 -0.000000000007 -439.649196504 17 4.374897839813e+02 -1.988682000731e+03 6.292126243268e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25687729. IVT= 61972 IEndB= 61972 NGot= 402653184 MDV= 377940482 LenX= 377940482 LenY= 377926117 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25682846. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.92D-15 1.67D-09 XBig12= 2.85D+02 1.13D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.92D-15 1.67D-09 XBig12= 8.85D+01 2.43D+00. 57 vectors produced by pass 2 Test12= 4.92D-15 1.67D-09 XBig12= 3.60D-01 8.48D-02. 57 vectors produced by pass 3 Test12= 4.92D-15 1.67D-09 XBig12= 1.23D-04 1.49D-03. 36 vectors produced by pass 4 Test12= 4.92D-15 1.67D-09 XBig12= 1.28D-08 1.68D-05. 7 vectors produced by pass 5 Test12= 4.92D-15 1.67D-09 XBig12= 1.34D-12 1.40D-07. 1 vectors produced by pass 6 Test12= 4.92D-15 1.67D-09 XBig12= 4.26D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 272 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.513 -1.986 103.498 0.002 -0.006 48.137 251.137 -15.959 204.238 -0.004 -0.003 74.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT447.400S 2017-07-12T10:23:37.000+02:00 -18.75597 -14.00992 -9.99063 -9.96079 -9.95263 -9.93629 -9.93012 -9.92557 -9.89988 -9.88969 -0.95025 -0.87877 -0.74369 -0.73039 -0.67052 -0.64701 -0.59438 -0.55838 -0.50231 -0.45891 -0.45210 -0.41396 -0.40240 -0.39285 -0.38517 -0.37906 -0.35758 -0.35012 -0.34499 -0.33964 -0.32626 -0.30928 -0.27091 -0.24198 -0.22402 -0.19864 -0.10462 -0.06565 -0.01851 0.08134 0.09308 0.09641 0.10970 0.11811 0.12432 0.14033 0.14701 0.17056 0.17208 0.17877 0.18811 0.19317 0.19869 0.22460 0.24223 0.24256 0.25918 0.26174 0.26885 0.27523 0.29257 0.30264 0.31423 0.32722 0.34008 0.34551 0.35058 0.35917 0.37815 0.37882 0.39769 0.41493 0.41910 0.42713 0.46687 0.48593 0.50068 0.51557 0.56276 0.58378 0.59703 0.62669 0.64573 0.67719 0.72274 0.75619 0.75735 0.81541 0.82619 0.84336 0.89014 0.90768 0.92512 0.94188 0.96466 1.02366 1.05322 1.05729 1.06772 1.10992 1.12780 1.15626 1.23739 1.25366 1.31091 1.39125 1.43728 1.65046 22.31041 22.45698 22.50196 22.57386 22.61546 22.63564 22.64132 22.72762 31.53360 41.53458 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.219883 -0.035232 -0.003284 0.150229 -0.269044 -0.286655 -0.177650 0.160244 -0.784322 -0.757197 0.283099 0.240438 0.243175 0.230886 0.253877 0.230803 0.249203 0.249322 0.241990 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.219883 -0.035232 -0.003284 0.150229 0.014055 -0.046217 0.065526 0.160244 -0.068756 -0.016682 0.00000 1.57731449e+00 -7.75489060e-02 1.24476468e-04 1.28512866e+02 -1.98581844e+00 1.03498181e+02 1.85289667e-03 -6.11213106e-03 4.81366159e+01 -0.0008 -0.0006 -0.0005 7.3554 7.5366 11.9247 37.2619 59.6011 105.8935 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 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 37.1428 59.5749 105.8868 146.7241 173.4999 197.9871 336.8942 352.5434 421.2449 472.0654 476.0212 541.4934 584.1537 624.8528 684.1882 745.8240 814.1013 877.6061 940.2129 950.0287 960.4609 988.7511 1008.1241 1023.9791 1049.5716 1079.3656 1113.3006 1166.6425 1243.7922 1289.8517 1327.5594 1372.5351 1379.7393 1393.9590 1434.1988 1437.4929 1442.7231 1463.7006 1470.2954 1563.6869 1573.6747 1607.6903 2985.0714 2998.4812 3063.1516 3082.8323 3117.5764 3130.1646 3136.0771 3155.9703 3174.4224 1.0617 3.2613 1.0633 5.1242 3.5834 3.1629 3.0052 4.4854 3.9577 3.0848 4.3748 4.7640 4.8638 2.6965 5.8456 2.2890 1.5543 4.1637 1.3364 2.2829 3.8964 1.7412 1.3686 1.8176 1.5980 1.5580 2.3947 1.1170 2.2501 4.6019 6.0405 1.3509 2.4543 1.3265 1.1170 1.0506 2.4979 1.1162 1.0459 5.5983 6.2323 7.9002 1.0382 1.0358 1.0973 1.0947 1.0983 1.1026 1.0881 1.0942 1.0983 0.0009 0.0068 0.0070 0.0650 0.0636 0.0730 0.2010 0.3285 0.4138 0.4050 0.5841 0.8230 0.9779 0.6203 1.6122 0.7502 0.6070 1.8894 0.6961 1.2140 2.1177 1.0029 0.8195 1.1228 1.0372 1.0694 1.7487 0.8957 2.0509 4.5110 6.2723 1.4994 2.7528 1.5187 1.3537 1.2790 3.0634 1.4089 1.3321 8.0650 9.0934 12.0308 5.4507 5.4871 6.0661 6.1301 6.2895 6.3650 6.3050 6.4210 6.5206 0.0150 7.2988 0.0570 0.7281 4.5997 5.7058 12.0094 0.4723 1.0523 2.2592 0.3409 4.5228 21.7091 0.1344 0.2730 17.2517 45.4048 0.2256 1.7277 24.2216 1.6932 5.5824 1.6458 0.7164 9.5872 18.5709 9.2416 0.6241 29.0109 115.1915 22.5304 75.5929 1.7617 28.0528 22.3952 19.7556 38.2319 12.8340 15.2876 7.6678 81.6672 77.0419 17.2776 0.7230 17.8982 7.5612 8.2206 21.3788 6.2545 11.7400 8.8840 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 0.41 0.29 -0.34 0.00 0.00 0.50 -0.41 -0.29 -0.35 -0.02 0.02 0.03 0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 0.02 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