Gaussian 09 GINC-KIMIK2077 CBGUSER 000180756 EM64L-G09RevD.01 20-Sep-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 138.1024 0 1 AuxInfo=1/0/N:11,9,8,7,5,10,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:20O1N2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5;s7;s2s8;s9;s5;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6573.inp" -scrdir="/scratch/" chk=000180756.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 000180756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 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 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 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 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 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 11 11 11 4 6 10 4 5 6 7 8 12 13 9 14 10 15 11 16 17 18 19 20 1.2173 1.3569 1.3598 1.4958 1.4039 1.4079 1.4787 1.3961 1.0943 1.0977 1.3418 1.0882 1.4047 1.0876 1.485 1.0991 1.097 1.1014 1.0991 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 1 1 3 3 3 8 2 2 3 4 4 9 5 5 10 7 7 11 2 2 8 9 9 9 18 18 19 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 5 6 6 3 7 7 8 12 12 3 13 13 9 14 14 10 15 15 11 16 16 8 17 17 18 19 20 19 20 20 118.2336 118.9991 122.5379 118.4435 120.3321 122.5527 117.1099 119.4113 119.5416 121.0463 122.5908 115.8729 121.5336 120.8603 116.8629 122.2615 118.6293 120.809 120.5611 124.0016 120.6016 115.3967 122.6806 115.9027 121.4164 111.1585 113.5548 110.9696 107.0796 106.752 106.9758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 10 10 6 6 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 12 12 4 4 14 14 5 5 15 15 7 7 7 16 16 16 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 6 6 10 10 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 3 13 8 17 1 7 1 7 8 12 8 12 2 13 2 13 9 14 9 14 10 15 10 15 11 16 11 16 2 17 2 17 18 19 20 18 19 20 0.142 -179.2649 0.5469 -179.6573 -27.295 151.8858 151.069 -29.7502 179.6032 -0.0795 1.1717 -178.511 -179.3724 0.0014 -0.9997 178.3741 -13.8227 164.787 167.0161 -14.3742 -0.5365 179.7701 179.1412 -0.5521 179.4394 -0.67 0.9061 -179.2033 -0.347 179.8683 179.3472 -0.4375 120.7259 -0.0904 -120.633 -59.1699 -179.9862 59.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3343 LenP2D= 11862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.32D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00898 0.00964 0.01709 0.01778 0.01984 0.02031 0.02082 0.02084 0.02101 0.02197 0.02354 0.02841 0.03184 0.04411 0.07137 0.07490 0.13370 0.14771 0.16000 0.16001 0.16006 0.16017 0.16037 0.16131 0.16457 0.21361 0.22212 0.22375 0.22495 0.23583 0.24284 0.25073 0.27545 0.33066 0.33502 0.33568 0.33821 0.33892 0.34025 0.34242 0.34268 0.34343 0.35049 0.35495 0.36864 0.41595 0.43569 0.44881 0.48472 0.51579 0.52864 0.58318 0.75122 RFO step: Lambda=-2.16719599D-08. 1 2 0.00030509 0.00000004 0.00000013 0.00000013 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 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 2.40907 2.58139 2.58144 2.85123 2.68658 2.68674 2.81183 2.65877 2.06911 2.06903 2.57976 2.07011 2.67666 2.06803 2.84016 2.08025 2.07121 2.09359 2.08475 2.09360 2.04765 2.06127 2.17241 2.04950 2.07952 2.11991 2.08376 2.08627 2.06205 2.13487 2.16174 1.99919 2.12225 2.11277 2.08029 2.09013 2.06957 2.11635 2.09726 2.19104 2.03938 2.05276 2.15163 2.01991 2.11165 1.92938 1.96170 1.92965 1.89369 1.85198 1.89363 0.00031 3.14029 -0.00088 3.14120 0.01288 -3.12829 -3.12626 0.01575 -3.14029 0.00077 -0.00097 3.14009 3.13977 -0.00011 0.00061 -3.13927 0.00697 -3.13362 -3.13505 0.00755 0.00046 -3.14132 -3.14059 0.00082 -3.14058 0.00076 0.00001 3.14135 0.00051 3.14159 -3.14090 0.00018 2.12005 0.00127 -2.11763 -1.02129 -3.14007 1.02422 0.00003 -0.00003 0.00001 -0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -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 -0.00001 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 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00002 -0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00007 -0.00010 0.00003 -0.00001 0.00004 -0.00003 -0.00004 0.00005 -0.00001 0.00001 0.00005 -0.00006 0.00000 -0.00007 0.00007 0.00001 0.00001 -0.00002 0.00002 -0.00008 0.00006 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 0.00005 0.00000 0.00005 0.00006 -0.00004 0.00008 -0.00008 -0.00039 -0.00050 -0.00054 -0.00065 -0.00003 -0.00003 0.00011 0.00011 0.00000 0.00010 -0.00015 -0.00005 -0.00034 -0.00033 -0.00022 -0.00021 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00012 0.00005 -0.00008 0.00008 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00006 0.00001 -0.00011 -0.00004 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00005 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00008 -0.00006 -0.00002 0.00001 -0.00004 0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00005 0.00001 -0.00006 0.00001 -0.00004 0.00002 -0.00009 0.00011 -0.00002 -0.00004 -0.00001 0.00006 0.00009 0.00005 0.00008 -0.00010 -0.00003 -0.00010 -0.00009 -0.00006 0.00013 -0.00019 0.00067 0.00075 0.00069 0.00077 0.00003 -0.00003 0.00001 -0.00006 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00005 -0.00008 -0.00003 0.00003 0.00006 0.00010 0.00013 0.00002 0.00002 -0.00003 -0.00003 -0.00010 0.00024 -0.00014 0.00021 -0.00004 -0.00001 0.00003 -0.00004 -0.00001 0.00003 0.00008 -0.00006 0.00003 -0.00015 -0.00005 0.00003 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00017 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00007 -0.00005 0.00000 0.00007 -0.00007 0.00004 -0.00006 0.00002 0.00003 -0.00003 0.00000 -0.00007 0.00003 0.00004 -0.00002 -0.00002 0.00004 0.00006 0.00001 0.00004 -0.00005 -0.00002 -0.00005 -0.00003 -0.00010 0.00022 -0.00027 0.00028 0.00025 0.00015 0.00012 0.00000 -0.00007 0.00012 0.00006 0.00000 0.00007 -0.00013 -0.00006 -0.00033 -0.00027 -0.00030 -0.00025 0.00004 0.00004 0.00011 0.00011 0.00001 0.00003 -0.00004 -0.00002 -0.00022 0.00029 -0.00022 0.00029 -0.00001 -0.00001 0.00002 -0.00004 -0.00003 0.00000 2.40915 2.58133 2.58147 2.85108 2.68652 2.68677 2.81180 2.65879 2.06910 2.06905 2.57975 2.07012 2.67663 2.06803 2.84013 2.08023 2.07120 2.09358 2.08475 2.09360 2.04766 2.06143 2.17224 2.04951 2.07951 2.11990 2.08377 2.08625 2.06211 2.13482 2.16174 1.99926 2.12218 2.11281 2.08023 2.09014 2.06960 2.11633 2.09726 2.19097 2.03942 2.05280 2.15161 2.01989 2.11169 1.92945 1.96171 1.92969 1.89364 1.85195 1.89358 0.00027 3.14019 -0.00067 3.14093 0.01316 -3.12804 -3.12611 0.01587 -3.14029 0.00071 -0.00085 3.14015 3.13977 -0.00004 0.00048 -3.13933 0.00665 -3.13389 -3.13535 0.00730 0.00050 -3.14128 -3.14047 0.00093 -3.14057 0.00079 -0.00004 3.14133 0.00029 -3.14131 -3.14112 0.00047 2.12003 0.00126 -2.11761 -1.02133 -3.14010 1.02421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000012 0.000978 0.000305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.869765e-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 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 11 11 11 4 6 10 4 5 6 7 8 12 13 9 14 10 15 11 16 17 18 19 20 1.2748 1.366 1.366 1.5088 1.4217 1.4218 1.488 1.407 1.0949 1.0949 1.3651 1.0955 1.4164 1.0944 1.5029 1.1008 1.096 1.1079 1.1032 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 5 1 1 3 3 3 8 2 2 3 4 4 9 5 5 10 7 7 11 2 2 8 9 9 9 18 18 19 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 5 6 6 3 7 7 8 12 12 3 13 13 9 14 14 10 15 15 11 16 16 8 17 17 18 19 20 19 20 20 117.3219 118.1023 124.4699 117.4277 119.1475 121.4616 119.3908 119.5347 118.1465 122.3188 123.8587 114.5452 121.596 121.0526 119.1918 119.7556 118.5778 121.258 120.1643 125.5375 116.8481 117.6144 123.2792 115.7321 120.9887 110.5454 112.3974 110.5608 108.5002 106.1106 108.497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 10 10 6 6 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 12 12 4 4 14 14 5 5 15 15 7 7 7 16 16 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 6 6 10 10 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 3 13 8 17 1 7 1 7 8 12 8 12 2 13 2 13 9 14 9 14 10 15 10 15 11 16 11 16 2 17 2 17 18 19 20 18 19 0.0175 179.9255 -0.0507 179.9775 0.7382 -179.2379 -179.1215 0.9024 -179.9255 0.0444 -0.0558 179.914 179.8956 -0.0062 0.035 -179.8668 0.3994 -179.5431 -179.6251 0.4323 0.0262 -179.9845 -179.9424 0.047 -179.9418 0.0438 0.0004 179.986 0.0293 -180.0003 -179.9602 0.0102 121.4697 0.0726 -121.3312 -58.5158 -179.9129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 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4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85923 0.97312 0.84399 1.33577 1.09126 0.97692 0.43750 0.20797 0.33654 1.15976 0.83033 0.89161 0.73414 0.94223 1.14378 0.83769 -0.10532 0.28361 0.27589 1.17434 0.81385 0.75890 0.42502 0.92169 0.91570 0.78652 -0.10983 -0.18168 0.20304 1.17451 0.81375 0.79236 0.33507 0.94183 0.87652 0.70174 0.08268 0.05102 0.16293 1.17440 0.81401 0.76028 0.52869 0.92676 0.94632 0.73845 0.00390 0.19099 0.20738 1.17440 0.81400 0.76272 0.55160 0.89750 0.92678 0.76662 0.17260 0.18342 0.21208 1.17436 0.81399 0.75754 0.48004 0.92304 0.90721 0.80976 0.01438 0.17690 0.24639 1.17437 0.81412 0.75776 0.50031 0.93874 0.92074 0.76838 0.05767 0.02045 0.23129 1.17449 0.81407 0.76659 0.49379 0.93533 0.90712 0.72477 0.00983 0.07883 0.18545 1.17444 0.81417 0.77122 0.49982 0.93350 0.89674 0.74944 0.14004 0.15337 0.20533 1.17417 0.81434 0.72694 0.71010 0.91062 0.91157 0.92499 0.18269 0.18502 0.21330 0.51087 0.21053 0.51629 0.22104 0.51814 0.22927 0.51615 0.24405 0.51112 0.22752 0.51541 0.23710 0.50679 0.25620 0.51221 0.25435 0.50642 0.25573 1.1575 0.5675 -1.1594 1.7338 -48.1469 -70.8547 -66.1241 11.0408 2.1510 0.6574 13.5617 -9.1461 -4.4156 11.0408 2.1510 0.6574 2.4317 -7.9622 8.3417 -1.6062 -8.6516 -4.9911 -0.7791 -2.9394 -5.3218 -0.4826 -2028.9011 -530.2922 -107.2811 13.4319 35.5489 34.8441 -8.5796 12.6140 -13.9188 -499.0296 -431.6766 -100.1146 -5.5070 13.8158 -5.9368 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,9,8,7,5,10,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:20O1N2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5;s7;s2s8;s9;s5;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.863101 0.000000 2.403195 2.459986 0.000000 1.274824 3.857212 1.508803 0.000000 2.802969 2.840561 1.421676 2.513657 0.000000 3.719412 1.366015 1.421763 2.593474 2.429958 0.000000 2.412315 4.411894 2.587290 1.487957 3.868524 3.046319 0.000000 4.209615 2.448622 2.443921 3.809775 1.406962 2.770402 5.030589 0.000000 2.858691 5.776986 3.843301 2.484597 4.996955 4.411339 1.365150 6.257175 0.000000 5.025402 1.366037 2.785337 4.293892 2.427423 2.333458 5.204294 1.416427 6.539576 0.000000 4.360425 6.764086 5.138272 3.908469 6.391547 5.432694 2.550998 7.581488 1.502949 7.695395 0.000000 2.430214 3.935071 2.165324 2.673995 1.094924 3.418386 4.155611 2.196728 5.068066 3.440001 6.543708 0.000000 4.123127 2.075420 2.202577 2.866302 3.440862 1.094885 2.743436 3.863916 4.051493 3.297604 4.819489 4.347631 0.000000 3.376398 3.986135 2.785865 2.236973 4.196659 2.690187 1.095455 5.139344 2.132617 5.008888 2.795654 4.723563 2.029810 0.000000 4.881703 3.425867 3.446517 4.697081 2.185188 3.864006 6.009276 1.094354 7.177576 2.182118 8.551339 2.560213 4.956711 6.194398 0.000000 2.488784 6.348799 4.145462 2.646059 5.065712 4.998650 2.105431 6.422929 1.100822 6.927095 2.237058 4.896633 4.838393 3.086415 7.235671 0.000000 6.104613 2.089842 3.880758 5.389490 3.431288 3.307516 6.264646 2.192302 7.610284 1.096037 8.726909 4.368334 4.159915 5.996969 2.530643 8.020147 0.000000 4.843406 7.478722 5.802543 4.529648 7.002326 6.152610 3.274747 8.218978 2.157538 8.380535 1.107879 7.084673 5.564586 3.571267 9.161821 2.596219 9.415247 0.000000 4.917619 6.441121 5.188401 4.200250 6.545986 5.186116 2.718292 7.603855 2.177025 7.512708 1.103201 6.872666 4.395152 2.506423 8.633659 3.147031 8.485510 1.794459 0.000000 4.847387 7.466871 5.799675 4.529908 7.004639 6.141335 3.274203 8.218724 2.157737 8.374079 1.107885 7.092331 5.546454 3.570118 9.164299 2.597430 9.407817 1.770874 1.794428 0.000000 2.8622435 0.5559354 0.4668839 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= 127 127 127 127 127 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3331 LenP2D= 11791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.31D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -477.485238896975 -477.543917679770 -0.058678782795 -477.592183920924 -0.048266241154 -477.280923351894 0.311260569030 -477.641382842371 -0.360459490477 -477.666227119705 -0.024844277334 -477.666673882569 -0.000446762864 -477.666704081716 -0.000030199147 -477.666715587687 -0.000011505970 -477.666731108367 -0.000015520680 -477.666730731159 0.000000377207 -477.666731270067 -0.000000538907 -477.666731271554 -0.000000001487 -477.666731286646 -0.000000015092 -477.666731287585 -0.000000000940 -477.666731287597 -0.000000000011 -477.666731287605 -0.000000000009 -477.666731288 17 4.758243513653e+02 -2.187931853405e+03 6.967127384076e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.55402699e-01 2.23263683e-01 -4.56158034e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.015674153 -0.076148304 0.014443513 -0.004072695 0.011046872 0.003857593 0.006429959 0.000689300 -0.000914850 -0.014715576 0.061679484 -0.011810945 -0.000339840 -0.010911625 -0.001734255 -0.000346579 0.005303653 -0.001036159 -0.016442542 0.000566740 -0.001309097 -0.006930379 -0.003924443 -0.001089096 0.019183459 -0.001437359 0.002545867 -0.004012662 0.005322064 0.001074281 0.008298551 0.008620062 -0.003050544 0.001641678 -0.000160333 0.000200895 -0.001066560 -0.000850702 0.000145491 0.001887152 0.006175515 -0.001104182 -0.004012726 -0.002268800 -0.001226685 -0.005261041 -0.001995737 0.000258654 0.000619359 -0.000235904 -0.000377510 0.003174851 -0.000782715 0.003411586 -0.003429716 0.002014438 -0.001153154 0.003721153 -0.002702204 -0.001131403 0.076148304 0.014045810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -477.674597727072 -477.674635490497 -0.000037763425 -477.674635173728 0.000000316768 -477.674635671275 -0.000000497546 -477.674635826128 -0.000000154854 -477.674635830995 -0.000000004867 -477.674635831256 -0.000000000261 -477.674635831313 -0.000000000057 -477.674635831305 0.000000000008 -477.674635831 9 4.753124621246e+02 -2.174176479596e+03 6.901635652838e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753568 -14.011689 -9.995075 -9.952933 -9.951259 -9.935975 -9.933834 -9.932552 -9.929250 -9.916799 -9.910464 -0.947515 -0.877001 -0.748955 -0.739661 -0.712911 -0.657824 -0.602729 -0.582308 -0.540817 -0.493115 -0.481636 -0.454349 -0.436390 -0.412630 -0.395752 -0.387495 -0.377795 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6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85916 0.97515 0.86894 1.33112 1.06057 0.97125 0.45955 0.22726 0.36097 1.15981 0.83028 0.89415 0.74924 0.93910 1.15654 0.81294 -0.09874 0.26829 0.28724 1.17438 0.81386 0.75676 0.45226 0.90973 0.91910 0.77282 -0.11043 -0.20859 0.24238 1.17461 0.81376 0.78998 0.37657 0.92905 0.86347 0.68128 0.05617 0.03550 0.17964 1.17443 0.81402 0.76100 0.54266 0.92360 0.96612 0.70551 -0.00756 0.18348 0.20265 1.17442 0.81400 0.76329 0.55373 0.89356 0.94641 0.73854 0.15389 0.18187 0.21691 1.17439 0.81400 0.75637 0.49468 0.91421 0.92029 0.78623 0.00305 0.13587 0.27263 1.17440 0.81414 0.75707 0.51388 0.93585 0.92655 0.75140 0.04735 0.01580 0.24476 1.17453 0.81406 0.76626 0.51168 0.92704 0.95016 0.66829 0.00459 0.08519 0.19245 1.17446 0.81416 0.77279 0.50320 0.93726 0.89956 0.73193 0.14369 0.14201 0.21817 1.17420 0.81435 0.72577 0.71867 0.90065 0.90952 0.92236 0.17667 0.18667 0.21442 0.50787 0.20373 0.51884 0.24004 0.51630 0.26474 0.51289 0.25038 0.50942 0.23065 0.51560 0.23690 0.50379 0.25869 0.51008 0.25974 0.50378 0.25871 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C C C H H H H H H H H H -0.246491 0.001140 0.277735 0.099975 -0.265927 -0.436613 -0.271720 -0.181197 -0.094246 -0.337228 -0.743273 0.288399 0.241120 0.218960 0.236726 0.259928 0.247493 0.237516 0.230189 0.237515 0.00000 4.57914921e-01 2.48982340e-01 1.83494019e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1639 0.6328 0.0466 1.3256 -47.0401 -70.4877 -67.1771 11.8564 0.0644 -0.2554 14.5282 -8.9194 -5.6088 11.8564 0.0644 -0.2554 8.4675 -10.3114 20.9661 0.3199 -12.4774 4.7189 -0.5186 -3.4702 7.6137 -1.1722 -2092.3684 -547.1410 -81.8709 22.4117 3.0338 41.4316 -6.1626 5.9509 -5.3963 -524.8188 -449.9152 -103.9520 -1.1131 4.0847 -12.6387 0 -477.6746358 7.435E-9 1.978E-5 10.8013749,-6.6313712,-4.1700036,8.8149685,0.0478881,-0.1898831 C01 [X(C9H9N1O1)] 0.4579149 0.2489823 0.0183494 @ 0.000009222 -0.000033033 -0.000000260 0.000038465 -0.000014883 0.000001007 0.000023860 -0.000061439 -0.000011547 -0.000044090 0.000079876 0.000009344 0.000007148 0.000017965 0.000012548 -0.000028349 0.000022099 0.000011900 0.000002444 -0.000008092 -0.000004936 0.000004126 0.000015974 0.000007912 0.000003854 -0.000008078 0.000005403 -0.000016511 -0.000022257 -0.000038798 -0.000034420 -0.000029125 0.000001205 -0.000004080 -0.000000355 0.000000530 0.000010530 0.000000632 -0.000006989 -0.000001598 0.000001103 -0.000002496 0.000004748 -0.000002124 0.000002729 0.000005336 0.000011031 0.000003274 0.000003226 0.000003128 0.000009486 0.000002912 0.000013457 -0.000000755 0.000008861 0.000004640 -0.000002196 0.000004316 0.000009482 0.000002638 138.1024 AuxInfo=1/0/N:11,9,8,7,5,10,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:20O1N2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5;s7;s2s8;s9;s5;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000180756 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,9,8,7,5,10,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:20O1N2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5;s7;s2s8;s9;s5;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7217.inp" -scrdir="/scratch/" chk=000180756-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 000180756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 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 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 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 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| 0.000080 0.000025 0.038323 0.012754 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.325373e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 531.0257883157 128 300 128 39 39 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,9,8,7,5,10,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:20O1N2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5;s7;s2s8;s9;s5;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.863101 0.000000 2.403194 2.459986 0.000000 1.274825 3.857212 1.508803 0.000000 2.802969 2.840561 1.421676 2.513656 0.000000 3.719412 1.366015 1.421764 2.593473 2.429958 0.000000 2.412316 4.411894 2.587290 1.487958 3.868524 3.046319 0.000000 4.209615 2.448622 2.443922 3.809775 1.406963 2.770402 5.030590 0.000000 2.858692 5.776987 3.843301 2.484598 4.996956 4.411339 1.365150 6.257175 0.000000 5.025402 1.366037 2.785338 4.293891 2.427423 2.333459 5.204294 1.416427 6.539576 0.000000 4.360426 6.764086 5.138272 3.908470 6.391547 5.432694 2.550998 7.581489 1.502949 7.695396 0.000000 2.430214 3.935071 2.165325 2.673995 1.094924 3.418386 4.155612 2.196728 5.068067 3.440000 6.543709 0.000000 4.123127 2.075421 2.202577 2.866301 3.440862 1.094885 2.743435 3.863915 4.051492 3.297605 4.819489 4.347631 0.000000 3.376399 3.986136 2.785865 2.236973 4.196659 2.690187 1.095455 5.139344 2.132617 5.008888 2.795653 4.723564 2.029810 0.000000 4.881703 3.425867 3.446517 4.697080 2.185188 3.864007 6.009276 1.094354 7.177577 2.182119 8.551339 2.560212 4.956711 6.194398 0.000000 2.488785 6.348799 4.145462 2.646060 5.065712 4.998650 2.105432 6.422930 1.100822 6.927095 2.237058 4.896633 4.838392 3.086415 7.235671 0.000000 6.104613 2.089842 3.880758 5.389490 3.431288 3.307516 6.264646 2.192301 7.610285 1.096037 8.726909 4.368334 4.159915 5.996970 2.530643 8.020147 0.000000 4.843407 7.478722 5.802543 4.529649 7.002326 6.152609 3.274748 8.218978 2.157538 8.380535 1.107878 7.084673 5.564586 3.571267 9.161821 2.596219 9.415247 0.000000 4.917620 6.441121 5.188401 4.200250 6.545985 5.186116 2.718292 7.603855 2.177025 7.512708 1.103201 6.872667 4.395152 2.506422 8.633658 3.147030 8.485510 1.794459 0.000000 4.847388 7.466872 5.799675 4.529909 7.004639 6.141335 3.274203 8.218724 2.157737 8.374080 1.107885 7.092332 5.546454 3.570118 9.164299 2.597430 9.407818 1.770874 1.794428 0.000000 C9H9NO 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 0 138.1024 AuxInfo=1/0/N:11,9,8,7,5,10,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:20O1N2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s2s3;s4;s5;s7;s2s8;s9;s5;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 2.8622430 0.5559354 0.4668839 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= 3570 NPrTT= 18403 LenC2= 3331 LenP2D= 11791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.31D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -477.497687092773 -477.550042583841 -0.052355491068 -477.586701098191 -0.036658514350 -477.334357901015 0.252343197175 -477.657735018204 -0.323377117189 -477.673503394117 -0.015768375913 -477.674597568254 -0.001094174137 -477.674637431749 -0.000039863495 -477.674644895459 -0.000007463710 -477.674631764449 0.000013131011 -477.674631328081 0.000000436368 -477.674631922073 -0.000000593993 -477.674631909230 0.000000012843 -477.674631932405 -0.000000023175 -477.674631932698 -0.000000000294 -477.674631932748 -0.000000000049 -477.674631932759 -0.000000000011 -477.674631933 17 4.753124939873e+02 -2.174176478183e+03 6.901635639475e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 402653184 MDV= 368498799 LenX= 368498799 LenY= 368481974 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164219. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.51D-15 1.59D-09 XBig12= 4.06D+02 1.24D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.51D-15 1.59D-09 XBig12= 1.13D+02 1.62D+00. 60 vectors produced by pass 2 Test12= 5.51D-15 1.59D-09 XBig12= 5.93D-01 1.14D-01. 60 vectors produced by pass 3 Test12= 5.51D-15 1.59D-09 XBig12= 2.53D-04 2.26D-03. 44 vectors produced by pass 4 Test12= 5.51D-15 1.59D-09 XBig12= 5.10D-08 2.79D-05. 7 vectors produced by pass 5 Test12= 5.51D-15 1.59D-09 XBig12= 4.44D-12 2.31D-07. 2 vectors produced by pass 6 Test12= 5.51D-15 1.59D-09 XBig12= 7.89D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 293 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.522 0.046 103.519 0.169 0.044 47.635 315.800 -13.905 238.998 0.511 0.088 70.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT514.600S 2017-09-20T10:53:34.000+02:00 -18.75357 -14.01169 -9.99507 -9.95293 -9.95126 -9.93598 -9.93383 -9.93255 -9.92925 -9.91680 -9.91046 -0.94751 -0.87700 -0.74895 -0.73966 -0.71291 -0.65782 -0.60273 -0.58231 -0.54082 -0.49311 -0.48163 -0.45435 -0.43639 -0.41263 -0.39575 -0.38749 -0.37779 -0.37112 -0.36119 -0.35188 -0.34570 -0.33634 -0.32275 -0.26890 -0.25223 -0.24217 -0.21903 -0.20496 -0.11720 -0.07009 -0.05368 0.01851 0.08179 0.08709 0.09286 0.10731 0.11017 0.12396 0.13656 0.14911 0.15042 0.15900 0.17717 0.18238 0.20257 0.21682 0.22354 0.23271 0.23698 0.25206 0.25925 0.26813 0.28042 0.28722 0.29025 0.30571 0.31157 0.33073 0.33789 0.34422 0.35264 0.37323 0.37472 0.38785 0.39606 0.39683 0.40378 0.42155 0.45380 0.47087 0.47240 0.47804 0.49844 0.54129 0.55754 0.56044 0.58497 0.59871 0.62332 0.62848 0.64586 0.67855 0.76675 0.77298 0.80194 0.83294 0.85592 0.87147 0.90820 0.92434 0.92912 0.96243 0.97293 1.02583 1.04203 1.05324 1.11747 1.12400 1.18682 1.19589 1.25820 1.30992 1.37930 1.38231 1.47769 1.66742 22.28255 22.43789 22.48036 22.55773 22.59180 22.60509 22.65281 22.71436 22.72095 31.51154 41.54616 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 O N C C C C C C C C C H H H H H H H H H -0.246498 0.001139 0.277740 0.099973 -0.265898 -0.436644 -0.271718 -0.181188 -0.094251 -0.337220 -0.743264 0.288393 0.241132 0.218960 0.236723 0.259922 0.247488 0.237514 0.230186 0.237511 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.246498 0.001139 0.277740 0.099973 0.022496 -0.195512 -0.052758 0.055535 0.165671 -0.089732 -0.038054 0.00000 -4.64268482e-01 -2.37246932e-01 1.35079366e-02 1.80522457e+02 4.63961427e-02 1.03518585e+02 1.68534275e-01 4.43577423e-02 4.76352050e+01 -0.0011 -0.0010 -0.0010 3.7229 7.0103 11.2729 23.9813 68.8419 114.8877 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4293 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