Gaussian 09 GINC-KIMIK2068 CBGUSER 000037734 EM64L-G09RevD.01 6-May-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 136.1064 0 1 AuxInfo=1/0/N:11,10,9,7,8,4,5,3,2,6,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:21O1C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s7s8;s6;s10;s3;s3;s4;s5;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25989.inp" -scrdir="/scratch/" chk=000037734.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 000037734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 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 1.0078250 0 0 0 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 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 R21 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 10 10 11 11 6 3 4 5 6 12 13 7 14 8 15 10 9 16 9 17 18 11 19 20 21 1.2283 1.4915 1.3949 1.3949 1.5233 1.0973 1.0973 1.3949 1.0868 1.395 1.0868 1.4903 1.3948 1.0862 1.3948 1.0861 1.0861 1.3357 1.0841 1.085 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 4 2 2 2 6 6 12 2 2 7 2 2 8 1 1 3 4 4 9 5 5 9 7 7 8 6 6 11 10 10 20 2 2 2 3 3 3 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 4 5 5 6 12 13 12 13 13 7 14 14 8 15 15 3 10 10 9 16 16 9 17 17 8 18 18 11 19 19 20 21 21 119.9945 120.0066 119.9988 113.7996 109.7715 109.6395 108.1931 108.3371 106.8547 120.0045 120.7184 119.277 119.9927 120.7264 119.2808 122.5771 121.5335 115.8894 119.9942 120.0071 119.9987 119.9993 120.0068 119.9939 120.0105 119.9915 119.9979 120.9582 118.1139 120.9279 119.9892 122.576 117.4348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D39 D40 D41 D42 D43 D44 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 12 12 13 13 2 2 14 14 2 2 15 15 1 1 3 3 4 4 16 16 5 5 17 17 6 6 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 6 12 13 6 12 13 7 14 7 14 8 15 8 15 1 10 1 10 1 10 9 16 9 16 9 17 9 17 11 19 11 19 8 18 8 18 7 18 7 18 20 21 20 21 -89.9779 31.4318 148.5235 89.9954 -148.5949 -31.5031 179.9821 0.1126 0.0087 -179.8608 -179.9792 -0.1113 -0.0059 179.862 2.482 -177.4389 -119.8017 60.2773 124.7018 -55.2192 -0.0061 -179.9637 179.8653 -0.0923 0.0003 179.9598 -179.8694 0.0901 0.1171 -179.928 -179.961 -0.0062 0.0006 -179.9719 179.9582 -0.0143 0.0023 179.9748 -179.9572 0.0153 179.9684 -0.0239 0.0148 -179.9774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3534 LenP2D= 12555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.04D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00441 0.00831 0.00894 0.01637 0.01953 0.02151 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02815 0.02939 0.03438 0.04772 0.06304 0.09875 0.13781 0.13826 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16070 0.21858 0.22000 0.22000 0.22123 0.23614 0.24990 0.25008 0.25563 0.30123 0.32773 0.33371 0.33995 0.34054 0.35183 0.35223 0.35260 0.35268 0.35307 0.35343 0.35490 0.35817 0.42168 0.42515 0.46472 0.46490 0.46609 0.48251 0.59331 0.83584 RFO step: Lambda=-3.29936662D-07. 1 2 3 0.00282988 0.00000331 0.00000000 0.00000235 0.00000170 0.00000170 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 D39 D40 D41 D42 D43 D44 2.38252 2.86357 2.67799 2.67819 2.91740 2.09796 2.09692 2.66937 2.07346 2.66944 2.07358 2.83852 2.67201 2.07102 2.67201 2.07104 2.07088 2.56862 2.07692 2.06987 2.07319 2.10656 2.10551 2.07089 2.00995 1.93831 1.93956 1.86050 1.86608 1.83942 2.10821 2.08592 2.08903 2.10816 2.08607 2.08894 2.15054 2.13205 2.00059 2.09624 2.09184 2.09511 2.09621 2.09193 2.09504 2.08666 2.09830 2.09823 2.12857 2.04445 2.11017 2.13122 2.08916 2.06281 -1.54655 0.57000 2.61168 1.57129 -2.59534 -0.55366 3.12072 -0.01468 0.00241 -3.13299 -3.12091 0.01552 -0.00259 3.13384 0.02834 -3.11608 -2.12993 1.00884 2.19250 -0.95192 0.00001 -3.14132 3.13540 -0.00594 0.00035 -3.14132 -3.13608 0.00544 -0.00298 3.13893 3.14140 0.00014 -0.00229 3.14001 3.13905 -0.00184 0.00211 -3.14019 -3.13940 0.00148 -3.14113 0.00000 0.00013 3.14125 -0.00029 -0.00001 0.00006 0.00003 -0.00002 -0.00006 -0.00002 0.00006 -0.00004 0.00008 -0.00004 0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00007 -0.00006 -0.00003 -0.00006 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00010 -0.00003 0.00013 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00007 0.00005 0.00002 0.00001 0.00005 0.00002 0.00002 0.00006 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00020 0.00003 0.00003 -0.00002 -0.00008 -0.00008 0.00013 -0.00006 0.00013 -0.00006 0.00019 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00009 -0.00009 -0.00001 -0.00008 0.00004 0.00005 -0.00009 0.00006 0.00005 0.00001 0.00000 -0.00009 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 -0.00023 0.00004 0.00022 0.00001 0.00007 -0.00008 0.00001 0.00007 -0.00008 -0.00003 0.00001 0.00001 0.00008 -0.00001 -0.00007 -0.00007 0.00015 -0.00008 0.00000 0.00009 0.00008 0.00016 0.00025 0.00024 0.00010 0.00003 -0.00006 -0.00012 -0.00009 -0.00005 0.00007 0.00010 0.00012 -0.00026 0.00001 -0.00037 0.00010 -0.00028 0.00003 -0.00001 0.00009 0.00005 -0.00004 0.00000 -0.00007 -0.00004 -0.00021 -0.00018 0.00017 0.00019 0.00000 -0.00002 0.00004 0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00013 -0.00032 0.00010 0.00004 -0.00004 -0.00008 0.00003 -0.00004 -0.00005 0.00000 -0.00005 -0.00021 0.00006 -0.00003 0.00002 -0.00003 -0.00005 0.00002 -0.00008 -0.00009 -0.00008 -0.00012 0.00006 0.00007 -0.00005 0.00010 -0.00015 0.00045 -0.00003 -0.00034 -0.00003 0.00013 -0.00010 -0.00003 0.00012 -0.00008 -0.00015 -0.00016 0.00031 -0.00005 0.00006 0.00000 -0.00005 0.00006 0.00000 0.00011 -0.00005 -0.00006 -0.00025 0.00009 0.00016 -0.00032 0.00004 0.00028 0.00309 0.00374 0.00329 0.00361 0.00426 0.00380 0.00041 0.00034 -0.00009 -0.00016 -0.00042 -0.00033 0.00009 0.00017 -0.00275 -0.00245 -0.00320 -0.00289 -0.00300 -0.00269 -0.00003 0.00009 0.00004 0.00016 0.00005 -0.00008 -0.00004 -0.00017 0.00004 -0.00005 -0.00026 -0.00035 0.00016 0.00021 0.00004 0.00008 -0.00017 -0.00021 -0.00004 -0.00009 -0.00012 0.00002 -0.00003 0.00012 -0.00027 -0.00012 0.00013 0.00006 -0.00006 -0.00016 -0.00004 0.00009 -0.00011 0.00013 -0.00011 -0.00002 0.00005 -0.00005 0.00001 -0.00005 -0.00007 0.00011 -0.00017 -0.00009 -0.00017 -0.00008 0.00011 -0.00002 0.00001 0.00015 -0.00014 0.00046 -0.00012 -0.00038 0.00002 0.00012 -0.00014 0.00002 0.00011 -0.00012 -0.00039 -0.00014 0.00052 -0.00004 0.00013 -0.00008 -0.00004 0.00012 -0.00008 0.00008 -0.00004 -0.00004 -0.00017 0.00008 0.00009 -0.00039 0.00019 0.00021 0.00310 0.00383 0.00336 0.00377 0.00450 0.00404 0.00051 0.00037 -0.00015 -0.00029 -0.00050 -0.00038 0.00015 0.00027 -0.00263 -0.00271 -0.00318 -0.00326 -0.00290 -0.00297 0.00000 0.00008 0.00013 0.00021 0.00001 -0.00008 -0.00012 -0.00020 -0.00017 -0.00023 -0.00009 -0.00016 0.00016 0.00019 0.00008 0.00011 -0.00016 -0.00019 -0.00008 -0.00010 -0.00008 0.00004 -0.00001 0.00011 2.38225 2.86345 2.67812 2.67825 2.91735 2.09781 2.09687 2.66945 2.07335 2.66957 2.07347 2.83850 2.67206 2.07097 2.67203 2.07099 2.07082 2.56873 2.07675 2.06978 2.07302 2.10648 2.10562 2.07086 2.00996 1.93847 1.93942 1.86096 1.86596 1.83904 2.10823 2.08605 2.08889 2.10818 2.08617 2.08882 2.15015 2.13192 2.00111 2.09619 2.09197 2.09502 2.09617 2.09206 2.09496 2.08673 2.09826 2.09819 2.12840 2.04453 2.11025 2.13082 2.08935 2.06301 -1.54345 0.57383 2.61505 1.57506 -2.59084 -0.54962 3.12122 -0.01431 0.00225 -3.13327 -3.12142 0.01514 -0.00244 3.13412 0.02571 -3.11879 -2.13311 1.00558 2.18960 -0.95489 0.00001 -3.14124 3.13553 -0.00573 0.00035 -3.14140 -3.13619 0.00524 -0.00315 3.13870 3.14131 -0.00003 -0.00213 3.14020 3.13913 -0.00173 0.00195 -3.14038 -3.13948 0.00138 -3.14121 0.00004 0.00011 3.14136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000042 0.009699 0.002830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.383159e-07 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 R21 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 10 10 11 11 6 3 4 5 6 12 13 7 14 8 15 10 9 16 9 17 18 11 19 20 21 1.2608 1.5153 1.4171 1.4172 1.5438 1.1102 1.1096 1.4126 1.0972 1.4126 1.0973 1.5021 1.414 1.0959 1.414 1.0959 1.0959 1.3593 1.0991 1.0953 1.0971 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 4 2 2 2 6 6 12 2 2 7 2 2 8 1 1 3 4 4 9 5 5 9 7 7 8 6 6 11 10 10 20 2 2 2 3 3 3 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 4 5 5 6 12 13 12 13 13 7 14 14 8 15 15 3 10 10 9 16 16 9 17 17 8 18 18 11 19 19 20 21 21 120.6967 120.6367 118.653 115.1617 111.0572 111.1288 106.599 106.9185 105.391 120.7917 119.5146 119.6927 120.7889 119.5227 119.6877 123.2169 122.1577 114.6252 120.1055 119.8538 120.0407 120.1039 119.8589 120.0372 119.5566 120.2237 120.2196 121.958 117.1384 120.9036 122.1097 119.7001 118.1901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 D38 D39 D40 D41 D42 D43 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 12 12 13 13 2 2 14 14 2 2 15 15 1 1 3 3 4 4 16 16 5 5 17 17 6 6 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 6 12 13 6 12 13 7 14 7 14 8 15 8 15 1 10 1 10 1 10 9 16 9 16 9 17 9 17 11 19 11 19 8 18 8 18 7 18 7 18 20 21 20 -88.6109 32.6585 149.6384 90.0284 -148.7022 -31.7222 178.8039 -0.8409 0.138 -179.5068 -178.815 0.8892 -0.1483 179.556 1.6237 -178.5383 -122.036 57.802 125.6212 -54.5408 0.0007 -179.9845 179.6449 -0.3403 0.0199 -179.9846 -179.6839 0.3116 -0.171 179.8477 179.9891 0.0078 -0.1311 179.9094 179.8541 -0.1054 0.1209 -179.9196 -179.8746 0.0849 -179.9733 -0.0003 0.0074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,9,7,8,4,5,3,2,6,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:21O1C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s7s8;s6;s10;s3;s3;s4;s5;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.806451 0.000000 2.417484 1.491489 0.000000 3.420751 1.394924 2.500104 0.000000 3.452637 1.394935 2.500266 2.416074 0.000000 1.228337 2.525602 1.523304 3.355694 3.356016 0.000000 4.424047 2.416099 3.781950 1.394884 2.789903 4.585538 0.000000 4.448740 2.416076 3.782090 2.789723 1.395013 4.585799 2.415976 0.000000 4.859601 2.789709 4.281198 2.415851 2.416038 5.090192 1.394782 1.394798 0.000000 2.375802 3.875666 2.554167 4.703496 4.672940 1.490263 6.003386 5.979529 6.546340 0.000000 2.821495 4.982930 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-0.20572 0.01344 -0.11394 -0.00446 0.01637 -0.42631 -0.31855 0.32953 0.89452 0.21441 -0.07410 -0.10455 -0.54963 0.14224 0.15450 0.15779 0.00377 -0.32355 -0.14347 -0.03162 -2.90506 -0.81572 0.11808 -2.53025 1.10270 -0.03395 -0.10125 -0.06961 -0.04566 -0.06315 -0.03745 -0.00069 0.02184 0.03428 0.06245 -0.03001 0.00293 0.00977 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|21 H 1S|2S 1.13249 0.85918 0.97668 0.84889 1.33934 0.95181 1.09677 0.43299 0.33487 0.20548 1.17434 0.81394 0.75810 0.34511 0.88666 0.93191 0.79148 -0.11897 -0.24109 0.11859 1.17417 0.81404 0.72391 0.72742 0.88943 0.93323 0.90586 0.10151 0.27036 0.17466 1.17435 0.81402 0.75386 0.52601 0.91053 0.93413 0.78959 0.10390 0.16397 0.23318 1.17435 0.81402 0.75364 0.52600 0.91070 0.93428 0.78952 0.10648 0.16624 0.23028 1.17461 0.81389 0.79554 0.33099 0.93406 0.66998 0.87523 0.03828 0.16716 0.01536 1.17438 0.81411 0.75648 0.50465 0.90791 0.93974 0.77689 0.04811 0.09816 0.21336 1.17438 0.81411 0.75650 0.50449 0.90751 0.93970 0.77734 0.04541 0.09704 0.21675 1.17438 0.81414 0.75548 0.51601 0.92256 0.91906 0.78437 0.15839 -0.03203 0.23164 1.17442 0.81407 0.76492 0.45194 0.91132 0.76294 0.94617 0.00370 0.25780 0.07743 1.17447 0.81416 0.76514 0.59773 0.95360 0.68203 0.97007 0.16266 0.22191 0.17097 0.51112 0.24090 0.51151 0.24316 0.52123 0.24449 0.52123 0.24464 0.52096 0.24985 0.52100 0.24985 0.52071 0.24769 0.52026 0.24985 0.51760 0.25962 0.51164 0.22694 1.2989 -0.1553 2.4679 2.7932 -51.9139 -60.0624 -67.8584 -0.4259 5.9225 0.3300 8.0310 -0.1175 -7.9134 -0.4259 5.9225 0.3300 26.1156 0.5044 1.3630 -15.8724 -0.5442 -12.2946 7.3607 -0.2217 -0.5952 -0.7669 -2043.3327 -295.6022 -239.3207 -4.9471 26.2197 1.4348 1.0520 -7.8348 -0.2236 -454.7616 -435.4482 -96.7610 -1.1012 2.8750 0.0971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,9,7,8,4,5,3,2,6,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:21O1C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s7s8;s6;s10;s3;s3;s4;s5;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.896346 0.000000 2.470924 1.515333 0.000000 3.516340 1.417133 2.548921 0.000000 3.557515 1.417238 2.548252 2.437810 0.000000 1.260773 2.582430 1.543824 3.425912 3.437455 0.000000 4.533464 2.460310 3.849959 1.412567 2.819988 4.673888 0.000000 4.565697 2.460400 3.849550 2.820001 1.412605 4.682475 2.443574 0.000000 4.984682 2.847267 4.362441 2.449149 2.449166 5.195974 1.413965 1.413969 0.000000 2.421102 3.925379 2.563623 4.768109 4.758126 1.502081 6.089796 6.082051 6.654974 0.000000 2.893857 5.078679 3.839748 5.841171 5.836854 2.503032 7.104528 7.101084 7.662454 1.359256 0.000000 3.153710 2.176621 1.110195 2.718415 3.416178 2.143636 4.106788 4.599608 4.878743 2.762742 4.057470 0.000000 3.175567 2.177100 1.109641 3.419918 2.714348 2.147499 4.602367 4.104080 4.878905 2.742780 4.043630 1.765715 0.000000 3.654001 2.178125 2.753397 1.097230 3.433440 3.475661 2.175948 3.917207 3.441003 4.637670 5.664321 2.522376 3.745685 0.000000 3.724948 2.178359 2.752422 3.433538 1.097292 3.496343 3.917259 2.175979 3.441047 4.619728 5.656855 3.739811 2.514205 4.341958 0.000000 5.279591 3.449811 4.724282 2.176616 3.915911 5.476483 1.095936 3.438426 2.179885 6.850752 7.814864 4.810036 5.550933 2.501630 5.013183 0.000000 5.328973 3.449962 4.723739 3.915937 2.176716 5.489654 3.438414 1.095949 2.179860 6.838628 7.809461 5.546991 4.805809 5.013145 2.501706 4.346765 0.000000 5.959037 3.943131 5.458295 3.443136 3.443133 6.256829 2.181788 2.181748 1.095864 7.728491 8.701295 5.954773 5.954891 4.346597 4.346596 2.514243 2.514126 0.000000 3.366960 4.184862 2.680651 5.065872 5.039793 2.229404 6.438417 6.417920 7.020971 1.099058 2.142435 2.614661 2.575599 4.894899 4.846893 7.205746 7.173225 8.114711 0.000000 3.988896 6.049954 4.715299 6.824651 6.811501 3.512578 8.125540 8.114577 8.703868 2.151762 1.095329 4.808099 4.786657 6.587625 6.563752 8.823994 8.806186 9.754819 2.505988 0.000000 2.594387 5.234461 4.230894 5.905464 5.915390 2.716950 7.052331 7.060806 7.570238 2.128110 1.097085 4.586099 4.583983 5.773866 5.792520 7.725931 7.739893 8.552877 3.111638 1.881137 0.000000 3.2243391 0.5276474 0.5128187 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 3741 NPrTT= 19176 LenC2= 3518 LenP2D= 12469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.15D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -461.411835913327 -461.484459926419 -0.072624013092 -461.551107246652 -0.066647320233 -461.178871722671 0.372235523981 -461.600776913247 -0.421905190576 -461.631007593373 -0.030230680126 -461.631203703321 -0.000196109949 -461.631234324064 -0.000030620743 -461.631238978130 -0.000004654066 -461.631252713223 -0.000013735093 -461.631252579571 0.000000133652 -461.631252940686 -0.000000361115 -461.631252977078 -0.000000036391 -461.631253000867 -0.000000023790 -461.631253001214 -0.000000000346 -461.631253001231 -0.000000000018 -461.631253001235 -0.000000000004 -461.631253001 17 4.599064570525e+02 -2.156918068654e+03 6.943226448575e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.11016815e-01 -6.10835540e-02 9.70966261e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010977912 0.003084373 -0.046505318 0.009527921 0.000355748 0.006319560 0.000580641 -0.000803877 0.003077873 -0.001827289 0.008680767 -0.000578893 -0.001683844 -0.008683133 -0.001035423 0.009421533 -0.002479583 0.034369696 -0.004664048 0.010190836 -0.001914667 -0.004415298 -0.010079997 -0.002411911 -0.012458241 0.000039107 -0.004718945 -0.015479665 0.000235821 0.007309386 0.021239766 -0.000116443 -0.006412010 0.004582096 0.004537955 0.005543178 0.004766984 -0.004504697 0.005253387 0.004509563 0.004961259 0.001824473 0.004566368 -0.005019596 0.001591010 -0.003261069 0.005746437 -0.001039286 -0.003218561 -0.005800872 -0.001343667 -0.006434829 0.000002294 -0.002307666 0.000871815 -0.000579941 0.009625493 0.008363649 -0.000276701 0.000586641 -0.004009580 0.000510244 -0.007232911 0.046505318 0.009509782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -461.637058319563 -461.637945830521 -0.000887510958 -461.637938110789 0.000007719732 -461.637950726638 -0.000012615849 -461.637952178278 -0.000001451641 -461.637936636630 0.000015541648 -461.637936706543 -0.000000069913 -461.637936752618 -0.000000046075 -461.637936869159 -0.000000116541 -461.637936878370 -0.000000009212 -461.637936879101 -0.000000000731 -461.637936879132 -0.000000000031 -461.637936879142 -0.000000000009 -461.637936879 13 4.592207337376e+02 -2.138760839202e+03 6.856558486727e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 V V -18.756605 -9.993329 -9.924289 -9.923675 -9.916072 -9.914940 -9.902898 -9.902807 -9.902129 -9.901930 -9.901765 -0.951708 -0.775384 -0.727582 -0.705727 -0.670261 -0.645893 -0.572629 -0.543155 -0.522873 -0.474955 -0.456964 -0.439823 -0.420509 -0.411737 -0.392184 -0.375713 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15.954690 15.955705 15.956161 15.955499 15.956287 15.955190 15.955253 2.634949 1.490802 1.608343 1.523673 1.604182 1.589970 1.522189 1.427027 1.471955 1.406508 1.052994 1.209614 1.145704 1.379034 1.368439 1.331971 1.654261 1.239930 1.329363 1.546778 1.481184 1.043285 1.465177 1.369838 1.379837 1.139511 1.384003 2.135404 1.662680 1.432807 1.366353 1.699063 1.264447 1.171209 1.532444 1.206270 1.162094 1.116073 1.191315 1.384122 1.350877 1.177372 1.330269 1.068856 1.558152 0.914653 1.173083 0.881477 1.158929 1.151611 1.279010 1.546803 1.468019 1.706061 1.493863 1.238819 1.431018 1.305039 1.817899 1.872299 1.699418 1.902478 1.613084 1.569522 1.696478 1.797604 1.859716 1.942532 2.061098 1.498825 2.308028 1.973382 1.907091 2.008877 2.556532 1.985246 2.594793 2.569019 2.230350 2.052346 2.070119 2.727179 1.871607 2.394666 2.880652 2.560311 2.756832 2.602802 3.030592 2.868482 2.891008 2.982790 2.859825 2.887399 3.013222 2.996449 2.908720 2.655299 2.648405 2.570614 2.535718 2.587814 2.667213 2.656369 2.820325 2.749264 2.921077 5.153865 57.409645 57.405050 57.400160 57.407652 57.406473 57.400019 57.385895 57.395440 57.392510 57.381443 105.844799 4.592207337376D+02 PT451.700S Sat May 6 18:03:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C H H H H H H H H H H -0.178501 0.539934 -0.714583 -0.403542 -0.405508 0.184908 -0.233787 -0.233229 -0.243998 -0.164701 -0.512751 0.247979 0.245326 0.234278 0.234130 0.229195 0.229157 0.231602 0.229893 0.222779 0.261421 0.00000 -9.91494 -9.90290 -9.90281 -9.90213 -9.90193 -9.90177 -0.95171 -0.77538 -0.72758 -0.70573 -0.67026 -0.64589 -0.57263 -0.54315 -0.52287 -0.47495 -0.45696 -0.43982 -0.42051 -0.41174 -0.39218 -0.37571 -0.36881 -0.36806 -0.35925 -0.33371 -0.32289 -0.31397 -0.29921 -0.29460 -0.25586 -0.22152 -0.21954 -0.20333 -0.10310 -0.03460 -0.03409 0.00498 0.08457 0.09274 0.10246 0.10489 0.12266 0.13414 0.14087 0.15086 0.15310 0.16186 0.16249 0.17479 0.18106 0.20675 0.21803 0.22292 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|21 H 1S|2S 1.13256 0.85912 0.97950 0.86324 1.33580 0.95044 1.07416 0.44255 0.34354 0.21709 1.17440 0.81400 0.75609 0.38277 0.87436 0.92053 0.78485 -0.11694 -0.24036 0.12896 1.17423 0.81407 0.72107 0.74758 0.87823 0.92549 0.89451 0.10595 0.26680 0.17770 1.17440 0.81405 0.75350 0.54596 0.90246 0.92512 0.78115 0.09758 0.15698 0.23652 1.17440 0.81405 0.75340 0.54571 0.90249 0.92537 0.78092 0.09931 0.16106 0.23417 1.17468 0.81391 0.79472 0.35684 0.92240 0.65932 0.86267 0.04316 0.17757 0.01118 1.17442 0.81415 0.75603 0.51903 0.89883 0.93177 0.77206 0.04741 0.09473 0.21882 1.17442 0.81415 0.75603 0.51884 0.89872 0.93144 0.77249 0.04701 0.09191 0.22159 1.17442 0.81418 0.75530 0.53261 0.91596 0.90901 0.77691 0.15421 -0.02872 0.23532 1.17446 0.81412 0.76388 0.46734 0.90241 0.75798 0.93519 -0.01041 0.26245 0.07438 1.17451 0.81419 0.76452 0.61456 0.94559 0.67467 0.96167 0.15985 0.22531 0.16973 0.50590 0.24863 0.50645 0.24932 0.51651 0.25660 0.51654 0.25676 0.51627 0.25985 0.51627 0.25991 0.51603 0.25702 0.51407 0.26544 0.51212 0.26299 0.50625 0.24028 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C H H H H H H H H H H -0.197992 0.521333 -0.705629 -0.387716 -0.390881 0.183553 -0.227253 -0.226594 -0.239209 -0.141800 -0.504604 0.245463 0.244230 0.226894 0.226700 0.223885 0.223824 0.226946 0.220486 0.224891 0.253475 0.00000 5.28098253e-01 -5.72447896e-02 1.01255924e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3423 -0.1455 2.5737 2.9063 -50.9857 -60.3298 -68.5846 -0.3689 6.4437 0.2709 8.9810 -0.3631 -8.6179 -0.3689 6.4437 0.2709 29.8628 0.6007 3.0289 -16.6047 -0.2364 -11.9817 7.6472 -0.1306 -0.3818 -0.7060 -2094.5362 -301.1756 -245.6612 -4.5972 32.0580 -0.3279 1.5266 -4.9770 0.5761 -472.6628 -456.3863 -99.1247 -0.8361 3.5103 -0.4637 0 -461.6379369 7.68E-9 6.658E-5 6.6771275,-0.2699338,-6.4071936,-0.2742434,4.7907234,0.2014083 C01 [X(C10H10O1)] 0.5280983 -0.0572448 1.0125592 @ 0.000034149 -0.000008801 0.000289581 0.000064046 -0.000052081 -0.000027732 -0.000023987 0.000138104 -0.000051157 0.000081495 0.000055069 -0.000007389 0.000072128 -0.000028197 0.000070800 -0.000029010 -0.000049529 -0.000203954 -0.000044575 0.000070552 -0.000002773 -0.000069961 -0.000056020 -0.000017220 -0.000025669 -0.000013980 -0.000006046 0.000018074 0.000024788 0.000125922 0.000035037 0.000007315 -0.000183051 -0.000027290 -0.000101378 0.000043915 0.000000705 0.000004053 -0.000033873 -0.000038600 -0.000024122 -0.000008904 -0.000035141 0.000025497 -0.000012581 -0.000007220 -0.000023718 -0.000002351 -0.000005264 0.000023740 -0.000005578 0.000022725 -0.000000724 0.000000657 -0.000004731 0.000007561 -0.000062321 -0.000038788 -0.000000303 0.000031529 0.000021875 0.000002173 0.000062525 136.1064 AuxInfo=1/0/N:11,10,9,7,8,4,5,3,2,6,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:21O1C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s7s8;s6;s10;s3;s3;s4;s5;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000037734 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,9,7,8,4,5,3,2,6,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:21O1C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s7s8;s6;s10;s3;s3;s4;s5;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30108.inp" -scrdir="/scratch/" chk=000037734-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 000037734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 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 1.0078250 0 0 0 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 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| 0.000295 0.000068 0.088687 0.037679 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.406676e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 532.2463094111 130 304 130 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,9,7,8,4,5,3,2,6,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:21O1C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s7s8;s6;s10;s3;s3;s4;s5;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.896346 0.000000 2.470925 1.515333 0.000000 3.516340 1.417133 2.548921 0.000000 3.557514 1.417238 2.548251 2.437809 0.000000 1.260773 2.582429 1.543824 3.425912 3.437455 0.000000 4.533463 2.460310 3.849959 1.412567 2.819987 4.673888 0.000000 4.565697 2.460401 3.849550 2.820001 1.412606 4.682476 2.443574 0.000000 4.984681 2.847267 4.362440 2.449149 2.449166 5.195974 1.413965 1.413969 0.000000 2.421102 3.925378 2.563623 4.768109 4.758125 1.502080 6.089796 6.082051 6.654973 0.000000 2.893858 5.078679 3.839748 5.841171 5.836853 2.503032 7.104528 7.101085 7.662454 1.359256 0.000000 3.153710 2.176621 1.110195 2.718416 3.416177 2.143636 4.106789 4.599608 4.878743 2.762742 4.057470 0.000000 3.175567 2.177100 1.109642 3.419918 2.714348 2.147499 4.602368 4.104080 4.878905 2.742779 4.043630 1.765715 0.000000 3.654001 2.178126 2.753397 1.097231 3.433440 3.475661 2.175949 3.917208 3.441003 4.637670 5.664321 2.522376 3.745686 0.000000 3.724948 2.178359 2.752422 3.433538 1.097292 3.496344 3.917259 2.175979 3.441047 4.619728 5.656856 3.739811 2.514205 4.341959 0.000000 5.279591 3.449812 4.724281 2.176616 3.915911 5.476483 1.095937 3.438427 2.179885 6.850752 7.814864 4.810037 5.550934 2.501631 5.013183 0.000000 5.328973 3.449963 4.723739 3.915937 2.176717 5.489655 3.438414 1.095949 2.179860 6.838628 7.809461 5.546991 4.805809 5.013145 2.501705 4.346765 0.000000 5.959037 3.943131 5.458295 3.443136 3.443134 6.256830 2.181788 2.181748 1.095865 7.728491 8.701296 5.954773 5.954892 4.346598 4.346597 2.514243 2.514127 0.000000 3.366961 4.184862 2.680651 5.065872 5.039792 2.229404 6.438416 6.417920 7.020971 1.099059 2.142435 2.614660 2.575598 4.894898 4.846894 7.205746 7.173226 8.114711 0.000000 3.988896 6.049954 4.715299 6.824651 6.811500 3.512578 8.125540 8.114577 8.703867 2.151762 1.095329 4.808099 4.786656 6.587625 6.563752 8.823994 8.806186 9.754819 2.505988 0.000000 2.594388 5.234461 4.230894 5.905464 5.915390 2.716950 7.052332 7.060807 7.570238 2.128111 1.097086 4.586100 4.583983 5.773866 5.792521 7.725931 7.739894 8.552877 3.111639 1.881136 0.000000 C10H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,10,9,7,8,4,5,3,2,6,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:21O1C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s7s8;s6;s10;s3;s3;s4;s5;s7;s8;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 3.2243390 0.5276474 0.5128187 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= 3741 NPrTT= 19176 LenC2= 3518 LenP2D= 12469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.15D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -461.430669220538 -461.495691786734 -0.065022566196 -461.549623254498 -0.053931467764 -461.225189953580 0.324433300918 -461.613671825409 -0.388481871828 -461.637406076958 -0.023734251549 -461.637922196569 -0.000516119611 -461.637942594247 -0.000020397678 -461.637947870395 -0.000005276148 -461.637938118837 0.000009751558 -461.637937911861 0.000000206976 -461.637938323151 -0.000000411290 -461.637938339816 -0.000000016665 -461.637938371950 -0.000000032133 -461.637938372288 -0.000000000339 -461.637938372306 -0.000000000017 -461.637938372312 -0.000000000006 -461.637938372 17 4.592207310502e+02 -2.138760796095e+03 6.856558172611e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.38D-15 1.52D-09 XBig12= 2.67D+02 9.24D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.38D-15 1.52D-09 XBig12= 6.79D+01 1.84D+00. 63 vectors produced by pass 2 Test12= 5.38D-15 1.52D-09 XBig12= 2.39D-01 8.74D-02. 63 vectors produced by pass 3 Test12= 5.38D-15 1.52D-09 XBig12= 1.27D-04 1.49D-03. 41 vectors produced by pass 4 Test12= 5.38D-15 1.52D-09 XBig12= 1.90D-08 1.37D-05. 4 vectors produced by pass 5 Test12= 5.38D-15 1.52D-09 XBig12= 1.47D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 5.38D-15 1.52D-09 XBig12= 5.50D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 299 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.257 0.773 90.700 -9.982 0.155 74.950 251.092 2.161 181.076 -29.631 -0.058 144.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT570.300S Sat May 6 18:06:27 2017 -18.75661 -9.99333 -9.92429 -9.92368 -9.91607 -9.91494 -9.90290 -9.90281 -9.90213 -9.90193 -9.90177 -0.95171 -0.77538 -0.72758 -0.70573 -0.67026 -0.64589 -0.57263 -0.54315 -0.52287 -0.47495 -0.45696 -0.43982 -0.42051 -0.41174 -0.39218 -0.37571 -0.36881 -0.36806 -0.35925 -0.33371 -0.32289 -0.31397 -0.29921 -0.29460 -0.25586 -0.22152 -0.21954 -0.20333 -0.10310 -0.03460 -0.03409 0.00498 0.08457 0.09275 0.10246 0.10489 0.12266 0.13414 0.14087 0.15086 0.15310 0.16186 0.16249 0.17479 0.18106 0.20675 0.21803 0.22292 0.23614 0.25959 0.27674 0.27716 0.28648 0.30264 0.30336 0.30669 0.32923 0.33352 0.33951 0.35180 0.35847 0.37239 0.37637 0.38308 0.39078 0.40852 0.40914 0.41746 0.43782 0.44949 0.45412 0.47366 0.47552 0.49013 0.51838 0.53465 0.55772 0.56733 0.61486 0.62061 0.63158 0.63326 0.66672 0.71597 0.73448 0.77063 0.80801 0.81766 0.87703 0.88173 0.91370 0.91943 0.93965 0.95079 0.97782 1.03106 1.03201 1.09251 1.10839 1.11821 1.15720 1.16980 1.23750 1.30346 1.32295 1.38545 1.48712 1.66321 22.29475 22.39257 22.51446 22.54043 22.55610 22.63424 22.66779 22.67283 22.67973 22.78025 41.53786 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C H H H H H H H H H H -0.197984 0.521345 -0.705621 -0.387726 -0.390891 0.183529 -0.227256 -0.226587 -0.239209 -0.141786 -0.504608 0.245463 0.244231 0.226898 0.226700 0.223889 0.223819 0.226945 0.220478 0.224895 0.253473 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.197984 0.521345 -0.215926 -0.160827 -0.164191 0.183529 -0.003367 -0.002768 -0.012264 0.078691 -0.026239 0.00000 5.34340454e-01 7.77924328e-02 -1.00789886e+00 1.50256824e+02 7.73482104e-01 9.07004066e+01 -9.98193196e+00 1.55066324e-01 7.49503273e+01 -23.6618 -8.2259 -3.6919 0.0000 0.0003 0.0006 2.9568 30.6700 74.6110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.6078 30.5803 74.5983 108.3771 214.1887 255.1983 318.2067 339.5839 401.0833 437.2748 473.0437 570.4109 617.2433 644.1054 652.4915 701.7887 745.6410 814.6798 834.1866 848.5945 920.0929 921.3122 971.5185 990.0706 993.4231 997.7822 1004.8290 1027.1507 1056.9584 1072.8911 1081.0749 1160.5001 1172.8250 1188.5533 1216.0610 1284.3323 1302.7278 1326.2088 1384.8555 1405.8455 1437.2713 1440.9441 1486.5137 1591.9381 1596.6986 1618.7451 1649.0919 2963.1327 3012.7279 3093.1513 3113.9870 3116.2917 3117.0983 3132.2258 3144.6959 3162.5729 3211.7897 4.1328 4.7072 4.9709 2.3106 3.8487 5.0452 1.9754 4.4778 2.7958 1.8516 3.5987 4.7496 6.0745 3.1785 1.7518 1.7593 1.9682 4.0714 2.8026 1.2514 2.0313 1.6621 1.3914 4.6061 1.4227 1.3411 1.1196 2.2160 1.6931 2.7917 1.6027 1.1428 1.0515 1.1241 2.0676 1.5240 1.6263 1.2700 8.5521 1.2170 1.1338 2.1938 2.4152 7.7222 6.1401 6.1548 5.0339 1.0606 1.0976 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