Gaussian 09 GINC-KIMIK2029 CBGUSER 000167604 EM64L-G09RevD.01 9-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 104.063 0 1 AuxInfo=1/0/N:5,6,4,8,3,7,2,1/E:(1,2)/CRV:4.3,6.3,7.1,8.1/rA:18O1O1CCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s7;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18085.inp" -scrdir="/scratch/" chk=000167604.chk nprocshared=4 mem=7GB #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 000167604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 7 8 4 5 6 9 7 10 11 12 13 14 15 16 17 8 18 1.2212 1.2185 1.5361 1.53 1.5309 1.0973 1.5119 1.0958 1.0966 1.0955 1.0957 1.0938 1.095 1.0951 1.0952 1.5031 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 7 7 10 3 3 3 12 12 13 3 3 3 15 15 16 1 1 4 2 2 7 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 5 6 9 6 9 9 7 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 4 8 8 7 18 18 110.0356 111.4387 109.093 109.6959 108.1866 108.3137 113.3041 110.3649 108.9903 107.4756 108.9097 107.6317 111.2925 110.4867 112.1994 107.6971 108.0469 106.907 110.8531 110.589 111.2996 107.8336 108.1041 108.0324 126.112 118.063 115.7876 120.0022 124.2945 115.7013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 3 3 10 10 11 11 1 1 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 7 10 11 7 10 11 7 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 8 1 8 1 8 2 18 2 18 58.1895 178.7649 -63.2376 -179.8993 -59.324 58.6736 -60.3515 60.2239 178.2214 57.5455 177.1424 -63.663 -65.3951 54.2018 173.3964 176.6423 -63.7608 55.4337 178.4597 58.91 -61.1812 -59.4328 -178.9825 60.9263 58.4507 -61.0989 178.8098 30.3222 -147.3994 -91.8766 90.4017 151.7946 -25.927 0.007 179.5121 177.9213 -2.5737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 11826 LenC2= 2272 LenP2D= 8362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.33D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00191 0.00343 0.00366 0.00424 0.02871 0.03589 0.03913 0.04706 0.04885 0.05274 0.05449 0.05512 0.05554 0.05604 0.06316 0.09802 0.13473 0.15449 0.15934 0.16005 0.16015 0.16085 0.16221 0.16318 0.16955 0.17146 0.21654 0.22639 0.24641 0.25403 0.29188 0.29671 0.30649 0.31623 0.32337 0.33507 0.33867 0.34013 0.34119 0.34199 0.34227 0.34237 0.34435 0.34733 0.36543 0.83441 0.95243 RFO step: Lambda=-1.12781059D-08. 1 2 0.00076029 0.00000077 0.00000070 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 2.37156 2.35840 2.92107 2.92459 2.92118 2.09444 2.87735 2.10567 2.10221 2.09317 2.08836 2.08545 2.08840 2.09088 2.09261 2.93512 2.11893 1.93885 1.92486 1.87643 1.94000 1.88108 1.90058 2.01073 1.92755 1.93071 1.86159 1.89665 1.82639 1.93396 1.92807 1.94441 1.87964 1.89542 1.88022 1.93186 1.94845 1.93722 1.88165 1.87766 1.88434 2.17874 2.10413 2.00009 2.15974 2.12225 2.00120 1.21321 -2.95980 -0.94613 -2.91094 -0.80077 1.21290 -0.84101 1.26916 -3.00036 1.07995 -3.12157 -1.03240 -1.07041 1.01126 3.10043 3.13135 -1.07016 1.01900 3.12956 1.03338 -1.06986 -0.99526 -3.09144 1.08850 1.07446 -1.02172 -3.12496 0.14289 -3.02143 -2.00283 1.11604 2.32010 -0.84421 -0.03320 3.11055 3.13005 -0.00938 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00007 0.00003 -0.00006 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00010 0.00001 -0.00013 0.00013 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00004 0.00004 -0.00001 0.00000 -0.00009 0.00003 0.00001 0.00004 -0.00003 -0.00003 -0.00003 -0.00008 -0.00003 0.00011 0.00003 -0.00006 0.00003 0.00012 0.00014 0.00011 0.00013 0.00015 0.00012 0.00024 0.00025 0.00022 0.00028 0.00030 0.00024 0.00020 0.00022 0.00016 0.00019 0.00021 0.00015 0.00038 0.00039 0.00039 0.00032 0.00033 0.00033 0.00029 0.00030 0.00030 0.00015 0.00047 0.00011 0.00043 0.00014 0.00046 0.00195 0.00202 0.00165 0.00172 0.00001 0.00002 -0.00004 0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00008 -0.00001 0.00005 -0.00005 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00007 -0.00008 0.00006 -0.00004 0.00003 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00007 0.00010 -0.00004 0.00007 0.00010 -0.00008 0.00003 0.00006 0.00023 0.00024 0.00024 0.00025 0.00026 0.00026 0.00027 0.00028 0.00028 0.00007 0.00008 0.00008 0.00011 0.00011 0.00011 0.00010 0.00011 0.00011 0.00006 -0.00006 -0.00005 -0.00017 -0.00009 -0.00022 0.00030 0.00021 0.00042 0.00033 0.00004 0.00000 0.00002 0.00007 -0.00008 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00018 0.00000 -0.00007 0.00008 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00010 -0.00010 0.00005 -0.00002 0.00000 -0.00003 0.00006 0.00004 0.00001 0.00002 -0.00010 0.00001 0.00003 0.00007 -0.00004 -0.00003 -0.00005 -0.00011 0.00000 0.00011 0.00003 -0.00006 0.00003 0.00008 0.00021 0.00021 0.00010 0.00022 0.00022 0.00015 0.00028 0.00028 0.00051 0.00053 0.00048 0.00045 0.00048 0.00042 0.00046 0.00049 0.00043 0.00045 0.00047 0.00047 0.00042 0.00044 0.00044 0.00039 0.00041 0.00041 0.00021 0.00040 0.00006 0.00026 0.00005 0.00024 0.00226 0.00223 0.00207 0.00204 2.37160 2.35840 2.92110 2.92466 2.92110 2.09442 2.87736 2.10567 2.10221 2.09316 2.08838 2.08546 2.08840 2.09089 2.09261 2.93494 2.11893 1.93877 1.92493 1.87645 1.94001 1.88105 1.90059 2.01071 1.92765 1.93061 1.86163 1.89663 1.82640 1.93394 1.92813 1.94445 1.87964 1.89543 1.88013 1.93188 1.94849 1.93729 1.88161 1.87763 1.88429 2.17863 2.10413 2.00021 2.15976 2.12219 2.00123 1.21329 -2.95959 -0.94592 -2.91085 -0.80055 1.21312 -0.84086 1.26944 -3.00008 1.08046 -3.12103 -1.03192 -1.06996 1.01174 3.10085 3.13181 -1.06967 1.01944 3.13002 1.03385 -1.06939 -0.99484 -3.09100 1.08894 1.07485 -1.02131 -3.12456 0.14310 -3.02102 -2.00277 1.11630 2.32015 -0.84397 -0.03094 3.11278 3.13213 -0.00734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.004574 0.000760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.836713e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 7 8 4 5 6 9 7 10 11 12 13 14 15 16 17 8 18 1.255 1.248 1.5458 1.5476 1.5458 1.1083 1.5226 1.1143 1.1124 1.1077 1.1051 1.1036 1.1051 1.1064 1.1074 1.5532 1.1213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 3 7 7 10 3 3 3 12 12 13 3 3 3 15 15 16 1 1 4 2 2 7 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 5 6 9 6 9 9 7 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 4 8 8 7 18 18 111.0878 110.2861 107.5118 111.1537 107.7779 108.8955 115.2062 110.4405 110.6218 106.661 108.67 104.6446 110.808 110.4701 111.4067 107.6952 108.5995 107.7289 110.6877 111.6381 110.9945 107.8109 107.5818 107.9647 124.8324 120.5578 114.597 123.7438 121.5959 114.6602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 3 3 10 10 11 11 1 1 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 7 10 11 7 10 11 7 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 8 1 8 1 8 2 18 2 69.512 -169.5838 -54.2093 -166.7848 -45.8807 69.4938 -48.1866 72.7176 -171.9079 61.8766 -178.8526 -59.1522 -61.3298 57.9409 177.6414 179.4134 -61.3159 58.3846 179.3108 59.2083 -61.2986 -57.0243 -177.1267 62.3663 61.5621 -58.5403 -179.0472 8.1868 -173.115 -114.7537 63.9444 132.9322 -48.3696 -1.9021 178.2216 179.3388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 AuxInfo=1/0/N:5,6,4,8,3,7,2,1/E:(1,2)/CRV:4.3,6.3,7.1,8.1/rA:18O1O1CCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s7;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.686992 0.000000 2.936398 4.832437 0.000000 2.439918 3.675800 1.536140 0.000000 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13252 0.85912 0.98256 0.84599 1.33898 1.04432 0.99488 0.42134 0.21961 0.29039 1.13256 0.85909 0.98815 0.84020 1.13320 1.17793 1.05257 0.23665 0.33903 0.35163 1.17430 0.81422 0.72727 0.52211 0.84443 0.86851 0.91306 0.01537 0.03529 0.12448 1.17422 0.81413 0.72783 0.63664 0.87584 0.90438 0.92487 0.07628 0.15967 0.23260 1.17422 0.81431 0.72505 0.68922 0.93466 0.90447 0.88709 0.24310 0.18104 0.16373 1.17423 0.81429 0.72627 0.68633 0.88814 0.91050 0.92242 0.16214 0.20106 0.21941 1.17458 0.81380 0.79793 0.33843 0.93768 0.81659 0.73783 0.04640 0.05609 0.11682 1.17460 0.81388 0.80638 0.46888 0.87051 0.88001 0.76382 0.06635 0.14934 0.16023 0.51856 0.24206 0.50973 0.23459 0.51362 0.26634 0.51467 0.28451 0.51477 0.26400 0.51532 0.23263 0.51448 0.25970 0.51583 0.26963 0.51463 0.27797 0.51873 0.30016 -3.3216 2.9833 1.0309 4.5821 -58.0503 -48.2989 -48.4192 4.4340 0.9826 -1.7607 -6.4608 3.2906 3.1703 4.4340 0.9826 -1.7607 -12.3707 -0.3964 -5.6193 9.8313 1.8889 -6.4861 9.2718 3.4411 0.0245 -1.6243 -1341.2746 -243.5208 -159.7337 24.3876 -11.3094 5.6878 2.9099 6.1863 5.4418 -238.4325 -229.4848 -66.6708 -0.9913 6.4840 -0.6784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:5,6,4,8,3,7,2,1/E:(1,2)/CRV:4.3,6.3,7.1,8.1/rA:18O1O1CCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s7;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.885016 0.000000 2.926103 5.049638 0.000000 2.465006 3.763321 1.545765 0.000000 3.259327 5.464523 1.547625 2.550686 0.000000 4.414834 6.288882 1.545820 2.536897 2.551738 0.000000 1.254976 2.474561 2.590850 1.522630 3.187275 3.917046 0.000000 2.443235 1.248010 3.983299 2.588352 4.537244 5.121540 1.553199 0.000000 2.672735 5.160746 1.108332 2.156110 2.161248 2.174311 2.731816 4.234461 0.000000 3.109601 4.011219 2.198645 1.114273 3.514212 2.681380 2.129056 2.828910 2.587914 0.000000 3.222996 3.943133 2.199586 1.112443 2.762723 2.871748 2.154155 2.739427 3.088360 1.762360 0.000000 3.949154 5.689467 2.199995 2.825012 1.107660 2.821860 3.613852 4.714049 3.093152 3.788149 2.580323 0.000000 4.055219 6.482545 2.193778 3.512721 1.105112 2.788469 4.169260 5.588268 2.510207 4.361915 3.792235 1.786705 0.000000 2.649438 4.924164 2.204484 2.810516 1.103573 3.519273 2.877545 4.193803 2.504262 3.868734 3.091192 1.795701 1.783788 0.000000 5.042168 7.198534 2.194971 3.504345 2.784134 1.105132 4.757518 6.077632 2.530552 3.723503 3.869886 3.148518 2.563869 3.795681 0.000000 4.721079 6.401706 2.207977 2.798579 3.523897 1.106448 4.152356 5.231385 2.525947 2.483059 3.267698 3.850070 3.799348 4.381540 1.787058 0.000000 4.975808 6.504775 2.200546 2.806101 2.832518 1.107363 4.288024 5.290187 3.103735 2.990146 2.694898 2.651740 3.172195 3.852866 1.785189 1.790610 0.000000 3.387981 2.069095 4.212794 2.679867 4.873854 5.076692 2.263409 1.121289 4.658217 2.683707 2.508165 4.857299 5.952400 4.742821 6.121532 5.105106 5.058184 0.000000 4.5823975 0.9684185 0.8812405 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 11826 LenC2= 2259 LenP2D= 8292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.74D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -384.307031994670 -384.381695049347 -0.074663054676 -384.476164514454 -0.094469465107 -383.987302745569 0.488861768885 -384.503755629647 -0.516452884078 -384.549160475195 -0.045404845548 -384.550056075693 -0.000895600499 -384.550070837973 -0.000014762280 -384.550072249571 -0.000001411597 -384.550097894799 -0.000025645228 -384.550097905898 -0.000000011099 -384.550097987409 -0.000000081511 -384.550098062184 -0.000000074775 -384.550098066388 -0.000000004203 -384.550098066434 -0.000000000046 -384.550098066466 -0.000000000032 -384.550098066467 -0.000000000001 -384.550098066 17 3.832566124444e+02 -1.634076975512e+03 4.983189250046e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13741531. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30682859e+00 1.17372086e+00 4.05595973e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000865615 -0.044391519 -0.031627658 0.047421946 -0.015290748 0.005883948 -0.003135250 -0.002248490 0.002020790 -0.002533229 -0.007937312 -0.000390242 -0.000375782 -0.006511634 0.000653320 0.001701115 0.003091698 -0.004431700 -0.017749378 0.030746899 0.017958287 -0.018944439 0.017594374 0.000168428 0.001921603 -0.002746454 -0.005970558 -0.001109389 0.008215343 -0.005977319 0.000617556 0.006642500 0.005485110 -0.000089320 0.003934478 0.006985821 -0.005361668 -0.003251149 0.000614727 0.005217488 -0.003974029 -0.000914450 -0.004972928 -0.003688158 0.000030869 -0.002259627 0.006061569 -0.004858039 -0.000509712 0.003383041 0.006670748 0.001026630 0.010369590 0.007697918 0.047421946 0.012623844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -384.559305993990 -384.559326754684 -0.000020760693 -384.559326932002 -0.000000177318 -384.559326927206 0.000000004796 -384.559327118662 -0.000000191456 -384.559327118878 -0.000000000216 -384.559327118905 -0.000000000027 -384.559327118914 -0.000000000008 -384.559327118919 -0.000000000005 -384.559327119 9 3.826894483137e+02 -1.616787465762e+03 4.900421957949e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13739896. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 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 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 -18.802478 -18.789115 -10.013075 -10.012623 -9.927581 -9.918068 -9.893537 -9.886907 -0.997620 -0.974182 -0.751792 -0.686639 -0.621732 -0.608519 -0.518400 -0.493928 -0.459294 -0.437160 -0.409495 -0.400847 -0.388949 -0.382918 -0.366100 -0.348410 -0.340002 -0.330821 -0.307039 -0.299534 -0.293515 -0.257948 -0.213015 -0.149251 -0.035598 0.068819 0.080820 0.099953 0.108055 0.110845 0.126208 0.134391 0.149186 0.152922 0.164354 0.173343 0.189022 0.197666 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1.741079 1.571803 1.347446 1.314383 1.382807 1.527584 2.411216 2.797845 3.027753 2.235180 2.304829 3.440757 2.014025 2.331253 2.318591 2.425613 2.555566 2.623621 2.404711 2.728961 2.968883 2.802360 2.918156 2.970503 3.139698 2.637294 2.830297 2.680152 2.601331 2.581916 2.647916 2.621385 2.566076 2.652960 2.837394 5.046089 5.125456 57.419034 57.398890 57.401204 57.394427 57.397695 57.371813 105.845561 105.844675 3.826894483137D+02 PT721.400S Sat Sep 9 15:14:44 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.129698 -0.111018 -0.039040 -0.526457 -0.716897 -0.704786 0.163844 -0.154014 0.239385 0.255683 0.220037 0.200823 0.221235 0.252044 0.225815 0.214537 0.207400 0.181107 0.00000 -9.91807 -9.89354 -9.88691 -0.99762 -0.97418 -0.75179 -0.68664 -0.62173 -0.60852 -0.51840 -0.49393 -0.45929 -0.43716 -0.40950 -0.40085 -0.38895 -0.38292 -0.36610 -0.34841 -0.34000 -0.33082 -0.30704 -0.29953 -0.29352 -0.25795 -0.21302 -0.14925 -0.03560 0.06882 0.08082 0.09995 0.10806 0.11084 0.12621 0.13439 0.14919 0.15292 0.16435 0.17334 0.18902 0.19767 0.20189 0.21275 0.23696 0.25146 0.26040 0.26922 0.28955 0.29706 0.31907 0.32452 0.34093 0.34428 0.35865 0.39045 0.40970 0.42968 0.44402 0.45380 0.48179 0.48877 0.51696 0.57887 0.65789 0.67344 0.70017 0.75050 0.75837 0.78764 0.83107 0.83779 0.88836 0.94295 0.95050 0.96548 1.02707 1.04410 1.05755 1.11018 1.12592 1.14099 1.16596 1.23972 1.27095 1.38734 1.60901 1.64475 22.34965 22.49406 22.51737 22.62376 22.63007 22.65966 41.47848 41.50558 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 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 -18.80248 -18.78911 -10.01307 -10.01262 -9.92758 -9.91807 -9.89354 -9.88691 -0.99762 -0.97418 -0.75179 -0.68664 -0.62173 -0.60852 -0.51840 -0.49393 -0.45929 -0.43716 -0.40950 -0.40085 -0.38895 -0.38292 -0.36610 -0.34841 -0.34000 -0.33082 -0.30704 -0.29953 -0.29352 -0.25795 -0.21302 -0.14925 -0.03560 0.06882 0.08082 0.09995 0.10806 0.11084 0.12621 0.13439 0.14919 0.15292 0.16435 0.17334 0.18902 0.19767 0.20189 0.21275 0.23696 0.25146 0.26040 0.26922 0.28955 0.29706 0.31907 0.32452 0.34093 0.34428 0.35865 0.39045 0.40970 0.42968 0.44402 0.45380 0.48179 0.48877 0.51696 0.57887 0.65789 0.67344 0.70017 0.75050 0.75837 0.78764 0.83107 0.83779 0.88836 0.94295 0.95050 0.96548 1.02707 1.04410 1.05755 1.11018 1.12592 1.14099 1.16596 1.23972 1.27095 1.38734 1.60901 1.64475 22.34965 22.49406 22.51737 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-0.66459 -1.21305 0.66082 0.49239 -0.06342 0.23889 -0.28025 -1.12088 -0.08397 -0.51867 0.92717 -2.65288 0.16930 -0.42820 -0.37041 -0.88505 1.25890 -0.06003 -0.01936 0.06651 -0.04947 -0.01176 0.02535 -0.08960 0.08531 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13259 0.85907 0.98491 0.86441 1.36066 1.04697 0.94200 0.43777 0.21984 0.30593 1.13262 0.85904 0.99015 0.85606 1.11734 1.26544 0.95630 0.23085 0.38829 0.33341 1.17434 0.81422 0.72560 0.53931 0.83766 0.86227 0.90790 0.01283 0.02068 0.13081 1.17427 0.81413 0.72617 0.65967 0.87160 0.89917 0.90875 0.07470 0.17266 0.22826 1.17426 0.81434 0.72458 0.69525 0.92920 0.89389 0.88133 0.24338 0.17705 0.16861 1.17427 0.81432 0.72438 0.70096 0.88577 0.89965 0.91562 0.17030 0.19924 0.21873 1.17469 0.81385 0.79579 0.38165 0.93237 0.82419 0.68596 0.03980 0.03410 0.14245 1.17470 0.81391 0.80348 0.50184 0.86843 0.90713 0.68798 0.05185 0.15587 0.16420 0.51335 0.25777 0.50287 0.24743 0.50434 0.25735 0.50999 0.29380 0.51093 0.27147 0.51028 0.23998 0.51055 0.26569 0.51126 0.27682 0.51006 0.28564 0.51013 0.31227 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.154152 -0.129491 -0.025610 -0.529389 -0.701904 -0.703228 0.175146 -0.129375 0.228882 0.249694 0.238307 0.196211 0.217604 0.249743 0.223753 0.211918 0.204294 0.177597 0.00000 -1.34478424e+00 1.16859981e+00 4.75082694e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4181 2.9703 1.2075 4.6866 -59.6807 -48.7459 -48.0642 3.4587 2.0463 -1.4586 -7.5171 3.4177 4.0994 3.4587 2.0463 -1.4586 -24.7773 0.6825 -4.5881 8.3848 -2.9036 -0.3858 9.2139 1.7991 0.3033 -2.0695 -1474.5994 -279.6102 -136.2759 -27.7197 38.5188 -24.4739 7.2353 31.3178 12.3405 -262.1691 -237.5680 -70.1395 2.1888 15.7761 -12.3293 0 -384.5593271 2.465E-9 1.656E-5 -5.5887692,2.5409944,3.0477748,2.5714628,1.5213683,-1.0844018 C01 [X(C6H10O2)] -1.3447842 1.1685998 0.4750827 @ -0.000009561 -0.000024417 0.000000366 0.000008466 0.000004968 -0.000009666 -0.000009466 0.000023882 -0.000002859 -0.000003385 0.000000630 -0.000030706 0.000003867 0.000000579 0.000017549 0.000017100 -0.000021289 0.000005773 0.000055860 0.000060588 0.000011201 -0.000047948 -0.000033267 -0.000012766 -0.000005404 -0.000003330 0.000008971 0.000000068 -0.000005803 0.000001216 -0.000002224 -0.000002022 0.000002001 0.000001024 0.000006822 -0.000000587 0.000002530 -0.000009615 0.000009095 0.000000405 -0.000003514 0.000008078 -0.000005400 -0.000001047 0.000005017 -0.000007681 -0.000001553 -0.000002306 -0.000002415 0.000005742 -0.000004867 0.000004163 0.000002644 -0.000005509 104.063 AuxInfo=1/0/N:5,6,4,8,3,7,2,1/E:(1,2)/CRV:4.3,6.3,7.1,8.1/rA:18O1O1CCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s7;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000167604 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:5,6,4,8,3,7,2,1/E:(1,2)/CRV:4.3,6.3,7.1,8.1/rA:18O1O1CCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s7;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18761.inp" -scrdir="/scratch/" chk=000167604-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 000167604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000281 0.000067 0.049298 0.012535 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.599049e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 359.4964914327 100 232 100 31 31 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:5,6,4,8,3,7,2,1/E:(1,2)/CRV:4.3,6.3,7.1,8.1/rA:18O1O1CCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s7;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.885016 0.000000 2.926104 5.049639 0.000000 2.465005 3.763322 1.545764 0.000000 3.259327 5.464524 1.547626 2.550686 0.000000 4.414834 6.288883 1.545820 2.536897 2.551738 0.000000 1.254976 2.474560 2.590850 1.522630 3.187276 3.917046 0.000000 2.443234 1.248010 3.983299 2.588353 4.537245 5.121540 1.553199 0.000000 2.672735 5.160746 1.108332 2.156109 2.161248 2.174311 2.731816 4.234461 0.000000 3.109601 4.011219 2.198645 1.114273 3.514213 2.681380 2.129056 2.828911 2.587914 0.000000 3.222996 3.943133 2.199586 1.112444 2.762724 2.871748 2.154156 2.739428 3.088360 1.762360 0.000000 3.949155 5.689468 2.199995 2.825012 1.107660 2.821860 3.613853 4.714050 3.093152 3.788149 2.580323 0.000000 4.055218 6.482545 2.193778 3.512720 1.105111 2.788469 4.169260 5.588268 2.510207 4.361914 3.792235 1.786705 0.000000 2.649438 4.924165 2.204484 2.810516 1.103573 3.519273 2.877546 4.193803 2.504261 3.868735 3.091192 1.795702 1.783788 0.000000 5.042169 7.198535 2.194972 3.504345 2.784134 1.105133 4.757519 6.077632 2.530553 3.723504 3.869886 3.148518 2.563869 3.795681 0.000000 4.721079 6.401707 2.207977 2.798578 3.523897 1.106448 4.152356 5.231385 2.525946 2.483058 3.267698 3.850071 3.799348 4.381540 1.787058 0.000000 4.975808 6.504776 2.200546 2.806101 2.832518 1.107362 4.288024 5.290187 3.103735 2.990146 2.694898 2.651740 3.172194 3.852866 1.785188 1.790610 0.000000 3.387980 2.069096 4.212794 2.679867 4.873855 5.076692 2.263409 1.121289 4.658217 2.683707 2.508165 4.857300 5.952399 4.742821 6.121532 5.105106 5.058184 0.000000 C6H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:5,6,4,8,3,7,2,1/E:(1,2)/CRV:4.3,6.3,7.1,8.1/rA:18O1O1CCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s7;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;; 4.5823983 0.9684183 0.8812403 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= 11826 LenC2= 2259 LenP2D= 8292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.74D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -384.311457367635 -384.377980201491 -0.066522833856 -384.477045367375 -0.099065165884 -383.906045785220 0.570999582156 -384.508687467247 -0.602641682028 -384.555004815338 -0.046317348090 -384.559130290463 -0.004125475125 -384.559316415991 -0.000186125528 -384.559318976581 -0.000002560590 -384.559308304149 0.000010672431 -384.559307920189 0.000000383960 -384.559308463642 -0.000000543453 -384.559308495722 -0.000000032079 -384.559308501919 -0.000000006198 -384.559308501924 -0.000000000004 -384.559308502012 -0.000000000088 -384.559308502013 -0.000000000001 -384.559308502 17 3.826895471296e+02 -1.616787600465e+03 4.900422534008e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13740064. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13735647. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.75D-15 1.75D-09 XBig12= 9.15D+01 3.95D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.75D-15 1.75D-09 XBig12= 5.47D+01 1.94D+00. 54 vectors produced by pass 2 Test12= 3.75D-15 1.75D-09 XBig12= 1.54D-01 6.14D-02. 54 vectors produced by pass 3 Test12= 3.75D-15 1.75D-09 XBig12= 5.25D-05 1.12D-03. 27 vectors produced by pass 4 Test12= 3.75D-15 1.75D-09 XBig12= 3.31D-09 6.56D-06. 3 vectors produced by pass 5 Test12= 3.75D-15 1.75D-09 XBig12= 3.15D-13 8.95D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 246 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.532 -2.043 66.751 -0.926 -4.510 53.733 128.813 -9.262 122.970 -0.005 -20.392 91.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT342.400S Sat Sep 9 15:16:21 2017 -18.80248 -18.78911 -10.01307 -10.01262 -9.92757 -9.91807 -9.89354 -9.88691 -0.99762 -0.97418 -0.75179 -0.68664 -0.62174 -0.60851 -0.51840 -0.49393 -0.45929 -0.43715 -0.40949 -0.40085 -0.38895 -0.38292 -0.36610 -0.34841 -0.34001 -0.33082 -0.30704 -0.29954 -0.29352 -0.25795 -0.21301 -0.14925 -0.03559 0.06882 0.08082 0.09996 0.10806 0.11085 0.12621 0.13439 0.14919 0.15293 0.16434 0.17334 0.18902 0.19766 0.20190 0.21275 0.23696 0.25146 0.26040 0.26923 0.28954 0.29706 0.31908 0.32453 0.34094 0.34429 0.35866 0.39043 0.40972 0.42968 0.44402 0.45380 0.48180 0.48879 0.51696 0.57886 0.65789 0.67344 0.70017 0.75050 0.75837 0.78765 0.83107 0.83780 0.88837 0.94298 0.95050 0.96548 1.02707 1.04411 1.05756 1.11018 1.12591 1.14099 1.16596 1.23972 1.27096 1.38735 1.60902 1.64475 22.34965 22.49406 22.51737 22.62377 22.63007 22.65967 41.47848 41.50558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.154176 -0.129496 -0.025568 -0.529118 -0.702044 -0.703271 0.175128 -0.129371 0.228856 0.249630 0.238229 0.196226 0.217625 0.249772 0.223753 0.211924 0.204301 0.177601 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.154176 -0.129496 0.203288 -0.041260 -0.038422 -0.063293 0.175128 0.048230 0.00000 1.29080122e+00 -1.22303852e+00 4.87910271e-01 8.45319910e+01 -2.04336993e+00 6.67514666e+01 -9.26484396e-01 -4.50993856e+00 5.37328715e+01 -23.4975 -11.8411 -0.0011 -0.0010 -0.0006 1.8915 40.2224 70.1749 107.2723 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 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 39.7588 69.8510 107.2500 137.7733 202.6370 235.8091 257.0374 317.6681 335.6750 405.6568 432.2022 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