Gaussian 09 GINC-KIMIK2125 CBGUSER 000078514 EM64L-G09RevD.01 11-Jun-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 152.1058 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,3,5,6,4,2,1/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:24OOCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s4;s6;s7;s8s9;s5;s5;s3;s3;s7;s8;s9;s11;s11;s11;s10;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17041.inp" -scrdir="/scratch/" chk=000078514.chk nprocshared=8 mem=31GB #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 000078514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R22 R23 R24 1 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 11 12 12 3 4 6 24 5 13 14 6 7 11 12 8 9 15 10 16 10 17 21 18 19 20 22 23 1.4212 1.3707 1.3621 0.9731 1.5025 1.0984 1.0966 1.3906 1.3909 1.5015 1.3417 1.395 1.3949 1.0863 1.3949 1.0865 1.3948 1.086 1.0861 1.0948 1.0947 1.0952 1.085 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 3 6 1 1 1 5 5 13 1 1 6 3 3 11 2 2 4 4 4 9 6 6 10 7 7 10 8 8 9 5 5 5 18 18 19 5 5 22 1 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 11 11 11 12 12 12 4 24 5 13 14 13 14 14 6 7 7 11 12 12 4 8 8 9 15 15 10 16 16 10 17 17 9 21 21 18 19 20 19 20 20 22 23 23 116.8118 108.2803 109.5638 110.6108 109.0512 110.6117 109.2228 107.7366 120.254 119.1428 120.6032 116.8281 121.5925 121.5699 120.8439 119.4597 119.6964 119.6964 121.0776 119.2238 119.9956 120.3679 119.6364 119.9975 120.0033 119.9991 120.0109 119.9984 119.9908 110.2666 110.5471 112.0945 108.5471 107.6294 107.6257 121.4169 121.3712 117.2118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 4 4 4 3 3 24 24 1 1 13 13 14 14 1 1 7 7 1 1 6 6 3 3 3 12 12 12 3 3 11 11 2 2 4 4 4 4 15 15 6 6 16 16 7 7 17 17 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 4 4 6 6 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 13 14 6 7 4 8 11 12 11 12 11 12 2 8 2 8 9 15 9 15 18 19 20 18 19 20 22 23 22 23 10 16 10 16 10 17 10 17 9 21 9 21 8 21 8 21 152.3026 30.1077 -88.2001 -120.0226 59.998 0.1552 -179.7851 61.094 -120.0104 -176.7116 2.1839 -58.2977 120.5978 0.0679 -179.9919 -179.953 -0.0127 179.9932 0.5342 0.0138 -179.4451 57.2654 -62.7686 177.1549 -121.6304 118.3355 -1.7409 0.6472 -179.4564 179.4904 -0.6132 179.9521 -0.0526 0.0111 -179.9936 -0.0132 -179.8771 179.4558 -0.4081 -0.0106 179.9669 179.994 -0.0284 0.0117 -179.9658 179.8756 -0.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4378 LenP2D= 15173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.25D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00366 0.00758 0.01341 0.01718 0.02155 0.02158 0.02161 0.02168 0.02185 0.02189 0.02202 0.02222 0.02285 0.02620 0.02842 0.02949 0.06106 0.06657 0.07078 0.07279 0.10913 0.13870 0.15251 0.15892 0.15980 0.15999 0.16001 0.16009 0.16014 0.16028 0.16214 0.17170 0.20294 0.21931 0.22494 0.22945 0.24694 0.24958 0.25085 0.25664 0.29273 0.30595 0.32378 0.33468 0.33998 0.34232 0.34268 0.34381 0.34770 0.35231 0.35273 0.35307 0.35344 0.35410 0.36034 0.42628 0.42932 0.46090 0.46685 0.48610 0.50294 0.51697 0.52969 0.53227 0.58453 RFO step: Lambda=-5.47071281D-08. 1 2 3 0.00120244 0.00000143 0.00000000 0.00000134 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A34 A35 A36 A37 A38 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 D45 D46 D47 2.79835 2.67199 2.64533 1.87905 2.86154 2.09266 2.10036 2.69326 2.66151 2.86352 2.56703 2.65653 2.67931 2.06767 2.67569 2.06743 2.66854 2.06912 2.06913 2.09355 2.08890 2.08370 2.07199 2.07063 2.05075 1.88765 1.89075 1.90672 1.88665 1.94557 1.92964 1.90346 1.97005 2.20968 2.10345 2.02984 2.09779 2.15498 2.09064 2.09757 2.09497 2.08036 2.11157 2.09125 2.08649 2.07247 2.12422 2.09964 2.08472 2.09882 2.10143 2.08525 2.09650 1.93675 1.93017 1.94778 1.85961 1.89149 1.89521 2.12630 2.12058 2.03630 -3.05620 1.10448 -0.96469 -3.13131 0.00569 0.03199 -3.10979 1.01729 -2.15945 3.11573 -0.06101 -1.04707 2.05937 0.00495 -3.13645 -3.13235 0.00943 3.13787 -0.00776 -0.00864 3.12891 1.02300 -1.03686 3.13456 -2.08217 2.14116 0.02939 0.05127 -3.09026 -3.12810 0.01355 3.13809 -0.00099 -0.00369 3.14041 0.00226 -3.14120 -3.13534 0.00439 -0.00266 -3.14096 3.13635 -0.00195 0.00340 -3.14151 -3.13631 0.00197 0.00005 -0.00012 -0.00006 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 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 0.00010 -0.00018 -0.00020 -0.00014 -0.00009 -0.00002 -0.00002 -0.00005 0.00004 0.00003 0.00002 -0.00002 0.00004 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00026 0.00007 0.00000 -0.00007 -0.00007 0.00007 0.00000 0.00016 -0.00008 -0.00008 0.00014 0.00001 -0.00016 0.00001 -0.00003 0.00002 0.00008 0.00015 -0.00023 0.00006 0.00010 -0.00016 -0.00003 -0.00003 0.00007 -0.00005 -0.00002 0.00007 0.00004 0.00004 -0.00003 0.00006 0.00000 -0.00011 0.00001 -0.00002 0.00001 -0.00045 -0.00041 -0.00037 0.00024 0.00020 0.00002 0.00007 -0.00061 -0.00065 -0.00060 -0.00065 -0.00060 -0.00065 -0.00014 -0.00019 -0.00010 -0.00016 0.00016 0.00033 0.00013 0.00029 -0.00187 -0.00199 -0.00186 -0.00182 -0.00195 -0.00182 0.00012 0.00016 0.00007 0.00012 0.00006 0.00004 0.00012 0.00010 -0.00006 0.00003 -0.00022 -0.00014 -0.00005 0.00002 -0.00003 0.00004 0.00002 -0.00005 -0.00007 -0.00014 0.00010 -0.00011 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00010 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 0.00006 -0.00011 -0.00003 -0.00004 0.00001 0.00007 0.00000 -0.00002 -0.00003 0.00010 -0.00007 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00010 0.00005 0.00001 -0.00007 0.00006 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00004 0.00003 -0.00001 -0.00004 -0.00005 0.00007 0.00000 0.00001 0.00000 0.00000 -0.00009 -0.00013 -0.00010 -0.00054 -0.00048 0.00027 0.00027 0.00005 0.00041 0.00002 0.00039 0.00005 0.00041 0.00005 0.00005 0.00000 -0.00001 -0.00004 -0.00001 0.00002 0.00005 -0.00078 -0.00074 -0.00070 -0.00116 -0.00111 -0.00107 0.00001 -0.00045 0.00040 -0.00006 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00004 0.00003 0.00004 0.00003 -0.00003 -0.00002 -0.00003 -0.00001 0.00020 -0.00029 -0.00018 -0.00011 -0.00013 0.00000 -0.00001 0.00005 0.00005 0.00003 0.00004 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00002 0.00001 0.00000 0.00002 0.00015 0.00004 -0.00004 -0.00006 0.00000 0.00007 -0.00002 0.00013 0.00002 -0.00015 0.00014 0.00002 -0.00015 0.00001 -0.00005 0.00004 0.00013 0.00005 -0.00018 0.00008 0.00002 -0.00010 -0.00003 -0.00007 0.00010 -0.00006 -0.00005 0.00012 0.00008 0.00004 -0.00008 0.00001 0.00007 -0.00011 0.00002 -0.00002 0.00000 -0.00054 -0.00054 -0.00047 -0.00030 -0.00028 0.00029 0.00035 -0.00056 -0.00024 -0.00058 -0.00026 -0.00055 -0.00024 -0.00009 -0.00015 -0.00011 -0.00016 0.00012 0.00032 0.00014 0.00034 -0.00265 -0.00273 -0.00256 -0.00298 -0.00306 -0.00289 0.00013 -0.00029 0.00047 0.00006 0.00004 0.00002 0.00009 0.00008 -0.00006 0.00003 -0.00026 -0.00017 -0.00001 0.00004 0.00001 0.00006 -0.00001 -0.00006 -0.00010 -0.00015 2.79855 2.67171 2.64514 1.87894 2.86142 2.09266 2.10035 2.69331 2.66157 2.86355 2.56707 2.65652 2.67933 2.06768 2.67571 2.06744 2.66853 2.06913 2.06913 2.09352 2.08893 2.08372 2.07200 2.07063 2.05078 1.88779 1.89078 1.90668 1.88659 1.94557 1.92971 1.90344 1.97018 2.20970 2.10329 2.02998 2.09780 2.15484 2.09065 2.09752 2.09501 2.08049 2.11162 2.09107 2.08656 2.07249 2.12413 2.09961 2.08465 2.09892 2.10137 2.08520 2.09661 1.93682 1.93021 1.94770 1.85961 1.89156 1.89510 2.12632 2.12055 2.03631 -3.05674 1.10394 -0.96516 -3.13160 0.00541 0.03228 -3.10945 1.01673 -2.15969 3.11515 -0.06128 -1.04763 2.05913 0.00486 -3.13659 -3.13246 0.00926 3.13800 -0.00744 -0.00849 3.12926 1.02035 -1.03959 3.13200 -2.08515 2.13810 0.02650 0.05140 -3.09055 -3.12763 0.01361 3.13813 -0.00097 -0.00360 3.14049 0.00220 -3.14117 -3.13559 0.00422 -0.00267 -3.14091 3.13636 -0.00189 0.00339 -3.14157 -3.13641 0.00182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000017 0.005761 0.001202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.933233e-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 R21 R22 R23 R24 1 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 11 12 12 3 4 6 24 5 13 14 6 7 11 12 8 9 15 10 16 10 17 21 18 19 20 22 23 1.4808 1.414 1.3998 0.9943 1.5143 1.1074 1.1115 1.4252 1.4084 1.5153 1.3584 1.4058 1.4178 1.0942 1.4159 1.094 1.4121 1.0949 1.0949 1.1079 1.1054 1.1026 1.0964 1.0957 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A32 A33 A34 A35 A36 A37 A38 3 6 1 1 1 5 5 13 1 1 6 3 3 11 2 2 4 4 4 9 6 6 10 7 7 10 8 8 9 5 5 5 18 18 19 5 5 22 1 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 11 11 11 12 12 12 4 24 5 13 14 13 14 14 6 7 7 11 12 12 4 8 8 9 15 15 10 16 16 10 17 17 9 21 21 18 19 20 19 20 20 22 23 23 117.4996 108.1541 108.3319 109.2467 108.0971 111.4727 110.5602 109.0602 112.8755 126.6054 120.5185 116.3013 120.1943 123.4715 119.785 120.1819 120.0331 119.1957 120.984 119.8199 119.5469 118.7439 121.7091 120.3005 119.4457 120.2537 120.403 119.4762 120.1205 110.9675 110.5906 111.5995 106.5477 108.3744 108.5878 121.8282 121.5001 116.6717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D38 D39 D40 D41 D42 D43 D44 D45 D46 4 4 4 3 3 24 24 1 1 13 13 14 14 1 1 7 7 1 1 6 6 3 3 3 12 12 12 3 3 11 11 2 2 4 4 4 4 15 15 6 6 16 16 7 7 17 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 3 4 4 6 6 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 13 14 6 7 4 8 11 12 11 12 11 12 2 8 2 8 9 15 9 15 18 19 20 18 19 20 22 23 22 23 10 16 10 16 10 17 10 17 9 21 9 21 8 21 8 -175.1074 63.282 -55.2726 -179.4107 0.3259 1.8329 -178.178 58.2867 -123.7273 178.5182 -3.4958 -59.9929 117.9931 0.2838 -179.7053 -179.4707 0.5402 179.7869 -0.4448 -0.4948 179.2735 58.6134 -59.4075 179.5972 -119.2998 122.6793 1.684 2.9374 -177.0589 -179.2271 0.7765 179.7995 -0.0566 -0.2114 179.9325 0.1295 -179.9774 -179.6415 0.2516 -0.1523 -179.9636 179.6994 -0.1119 0.1949 -179.995 -179.6973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 152.1058 AuxInfo=1/0/N:12,11,10,9,8,7,3,5,6,4,2,1/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:24OOCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s4;s6;s7;s8s9;s5;s5;s3;s3;s7;s8;s9;s11;s11;s11;s10;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779631 0.000000 1.421188 3.820067 0.000000 1.370714 2.394058 2.378236 0.000000 2.388964 4.367635 1.502451 3.610045 0.000000 2.394457 1.362127 3.454492 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0.42412 -0.74764 0.31925 0.29283 0.05037 -0.17094 -0.25527 -0.26245 -0.22626 -0.00752 -0.12718 -0.05365 0.02715 0.05437 -0.03332 -0.63541 0.24926 -0.00178 0.00042 0.00177 -0.00467 0.00835 -0.00282 -0.00220 0.00522 0.00027 0.00302 -0.03225 0.00406 -0.00026 0.00044 -0.00057 -0.00017 -0.00005 0.00001 0.00075 0.00053 0.00113 0.00016 0.00006 -0.00003 0.01289 -0.00539 -0.01118 -0.00474 0.00471 0.02291 0.01816 0.01586 -0.03289 0.05656 0.06946 0.02210 -0.06163 -0.00300 -0.01614 0.01305 -0.03440 -0.02185 0.00781 0.00417 0.00287 0.03623 -0.05850 -0.03663 -0.01402 -0.05537 0.04041 0.00088 0.05439 0.02646 0.01758 -0.00789 -0.02088 0.03683 0.01148 0.77247 -0.68346 0.79492 0.17050 -0.60267 0.16423 0.17025 -0.02684 0.01001 -0.22562 -0.17122 -0.06418 -0.36812 0.63126 0.04548 -0.31838 0.46485 0.16628 0.32521 -0.12559 0.09129 0.26668 0.05221 0.20456 0.09798 0.04028 0.34547 0.09215 -0.24283 -0.05517 -0.07262 0.28633 0.09814 -0.06837 -0.10597 -0.10018 0.15746 -0.23380 -0.14055 -0.20707 -0.28308 0.39830 -0.24498 -0.20920 -0.29650 0.08224 -0.02398 0.12980 0.23735 -0.01916 -0.44904 0.09996 -0.18039 -0.03877 0.07960 0.05890 0.14486 -0.50471 0.09467 0.68229 0.01841 0.91340 -0.04343 -0.74914 1.07080 0.32773 -0.37308 1.19486 -0.15524 1.06644 -0.30714 -0.18423 0.40808 -0.27384 0.36301 0.42766 0.19526 0.04923 0.31405 0.20499 -0.38856 -0.05672 -0.11260 0.44058 -0.03175 -0.01971 0.00881 -0.03297 0.01072 -0.01010 0.00816 0.00954 -0.05599 -0.00605 -0.01262 -0.00686 0.00747 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13215 0.85958 0.92772 0.89608 1.00043 1.29936 1.19166 0.17826 0.43912 0.38399 1.13223 0.85949 0.94696 0.88239 1.06406 1.12392 1.29817 0.24060 0.35781 0.50470 1.17433 0.81408 0.74593 0.66853 0.84636 0.91886 0.86568 0.06820 0.16434 0.16356 1.17426 0.81401 0.76586 0.25597 0.77439 0.96352 0.86699 -0.00350 -0.03845 0.21169 1.17445 0.81404 0.76513 0.31015 0.86547 0.78658 0.91230 -0.14380 0.11093 -0.11130 1.17434 0.81395 0.77559 0.27268 0.93612 0.81276 0.83513 -0.00300 0.06063 0.18031 1.17431 0.81408 0.75192 0.50681 0.92847 0.92791 0.79278 0.05300 0.12434 0.24962 1.17431 0.81411 0.75087 0.51658 0.90065 0.94947 0.79850 0.07346 0.11046 0.24117 1.17435 0.81415 0.75122 0.51424 0.91115 0.93831 0.78616 0.01994 0.10004 0.24077 1.17437 0.81415 0.75520 0.50835 0.93690 0.91621 0.77348 0.14854 -0.05180 0.23920 1.17417 0.81430 0.72654 0.71753 0.92094 0.93094 0.89719 0.20746 0.22643 0.17475 1.17441 0.81418 0.75217 0.60349 0.91279 0.79743 0.92479 0.29180 0.25867 0.20729 0.51753 0.25684 0.52042 0.27214 0.51800 0.24347 0.51476 0.23046 0.52036 0.24909 0.51246 0.26658 0.50985 0.24382 0.51357 0.25803 0.52005 0.24571 0.51858 0.24929 0.51790 0.24963 0.48455 0.14611 1.6090 -1.7646 -0.6976 2.4878 -63.1538 -71.1683 -73.5855 2.6475 2.3552 -0.1187 6.1488 -1.8658 -4.2830 2.6475 2.3552 -0.1187 -28.0977 -18.4186 -0.6594 -5.4775 7.9338 -1.9460 2.0992 5.2379 2.8098 -1.6816 -2422.3584 -562.9477 -256.6874 30.6578 45.4991 15.7822 0.8553 -22.3071 2.5918 -508.1363 -502.6436 -142.0392 -13.3315 9.4231 1.6441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,10,9,8,7,3,5,6,4,2,1/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:24OOCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s4;s6;s7;s8s9;s5;s5;s3;s3;s7;s8;s9;s11;s11;s11;s10;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.671678 0.000000 1.480823 4.151349 0.000000 1.413958 2.443948 2.475020 0.000000 2.428244 4.808438 1.514264 3.747483 0.000000 2.365846 1.399846 3.732388 1.425209 4.782887 0.000000 2.521486 3.733342 2.943249 1.408412 4.429706 2.460388 0.000000 3.677409 2.431962 4.921844 2.452131 6.102650 1.405773 2.844041 0.000000 3.780511 4.223601 4.358921 2.437622 5.836278 2.823803 1.417829 2.454114 0.000000 4.223855 3.721052 5.168902 2.817332 6.541914 2.438058 2.454519 1.415912 1.412129 0.000000 2.973858 4.843530 2.573437 4.276531 1.515310 5.064949 5.133433 6.404769 6.464812 7.003986 0.000000 3.504266 5.810511 2.491456 4.778394 1.358415 5.821349 5.359933 7.128132 6.763839 7.530026 2.532190 0.000000 2.121380 4.642349 1.107388 2.780416 2.178755 4.081120 2.939313 5.143376 4.299189 5.227250 3.524171 2.607645 0.000000 2.109667 4.641285 1.111462 2.706423 2.170366 4.033894 2.810831 5.071349 4.170469 5.121371 2.854864 3.210170 1.807079 0.000000 2.821728 4.624194 2.653156 2.183450 4.152004 3.457726 1.094162 3.938149 2.179520 3.443076 5.013735 4.962620 2.475136 2.326059 0.000000 4.522758 2.647568 5.863391 3.436093 6.936366 2.156923 3.937850 1.094037 3.454995 2.197752 7.122365 7.959868 6.123058 6.064392 5.031982 0.000000 4.686032 5.318522 5.026270 3.428036 6.534521 3.918732 2.176111 3.446767 1.094933 2.179683 7.236127 7.392156 4.845860 4.704396 2.500204 4.364447 0.000000 3.359996 5.272700 2.849661 4.457654 2.173697 5.318580 5.121891 6.555642 6.403123 7.020633 1.107858 3.253017 3.865201 2.682943 4.921919 7.315235 7.088426 0.000000 2.658247 3.972452 2.848602 3.897260 2.167083 4.405362 4.972912 5.754899 6.204036 6.529468 1.105400 3.265085 3.849675 3.226130 5.092232 6.357137 7.085009 1.773933 0.000000 3.973956 5.680048 3.520886 5.323118 2.177644 6.049068 6.206278 7.414287 7.549519 8.070955 1.102648 2.672776 4.347293 3.855292 6.052993 8.081466 8.319731 1.792575 1.792983 0.000000 5.318007 4.602954 6.245419 3.912268 7.632520 3.427419 3.446770 2.174722 2.178260 1.094937 8.080444 8.611075 6.263117 6.152947 4.346873 2.529822 2.513252 8.062345 7.588122 9.150093 0.000000 3.797267 6.136085 2.725058 4.893596 2.149062 5.999401 5.293990 7.218071 6.650647 7.495172 3.536453 1.096449 2.367590 3.486564 4.809773 8.089393 7.191254 4.187654 4.189322 3.767163 8.543598 0.000000 4.418344 6.546820 3.503968 5.757092 2.145078 6.715029 6.413338 8.062185 7.820435 8.543686 2.786283 1.095731 3.702821 4.143294 6.030369 8.842017 8.466806 3.542372 3.575365 2.466745 9.631633 1.865851 0.000000 2.107641 0.994349 3.520761 2.435453 3.955911 1.953377 3.838515 3.240937 4.625388 4.391224 3.962502 4.930633 4.095019 4.132502 4.553587 3.608164 5.701096 4.509249 3.091322 4.746511 5.362194 5.336172 5.608574 0.000000 1.9935012 0.4843859 0.4158335 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4356 LenP2D= 15007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.87D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.726897858548 -537.798421031087 -0.071523172538 -537.935657570810 -0.137236539724 -537.950198320271 -0.014540749461 -537.959566864132 -0.009368543861 -537.960303257452 -0.000736393320 -537.960318350033 -0.000015092581 -537.960324567554 -0.000006217521 -537.960283564100 0.000041003454 -537.960283637670 -0.000000073570 -537.960283803841 -0.000000166171 -537.960283869252 -0.000000065411 -537.960283873988 -0.000000004736 -537.960283874174 -0.000000000186 -537.960283874217 -0.000000000043 -537.960283874212 0.000000000005 -537.960283874 16 5.361258014596e+02 -2.598613513611e+03 8.525311595546e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.33016488e-01 -6.94256577e-01 -2.74465975e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011133179 0.034051438 0.029873401 -0.001586125 0.026103956 -0.000840278 0.019990347 -0.013624575 -0.020006376 -0.010274966 -0.026434363 -0.002105456 0.002196311 -0.001529030 0.008922704 -0.010501591 0.002849842 -0.001093331 -0.007303496 -0.010693891 -0.001824942 -0.011263590 0.007076567 -0.001667363 -0.005483855 -0.013985106 -0.001410102 -0.008884953 0.001723625 -0.002063606 0.001498061 0.001764782 0.001366939 0.001247398 0.004099124 -0.010944296 -0.002396716 0.000859770 -0.005997241 0.000692072 -0.010056704 0.001590957 0.005484095 -0.003644027 0.001474027 0.000686859 0.006453018 0.000084947 -0.002670969 -0.005718910 -0.000468812 -0.000480427 -0.007102846 0.005047809 -0.004573780 0.000503528 0.006549787 0.004575271 0.002515594 -0.001482311 -0.005915168 0.000716821 -0.001434208 -0.002913142 0.001576016 -0.007640448 0.006860680 0.002597721 -0.000731751 0.019884504 -0.000102350 0.004799952 0.034051438 0.009642788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -537.976240793991 -537.976269729873 -0.000028935882 -537.976272247635 -0.000002517762 -537.976270691967 0.000001555668 -537.976272674375 -0.000001982407 -537.976272663332 0.000000011043 -537.976272688692 -0.000000025360 -537.976272688975 -0.000000000283 -537.976272689011 -0.000000000036 -537.976272689014 -0.000000000003 -537.976272689 10 5.352806600042e+02 -2.571444580733e+03 8.394902338123e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 V V V V V V V V V -18.803131 -18.782327 -9.968085 -9.964064 -9.961481 -9.930151 -9.909375 -9.903679 -9.901999 -9.901265 -9.900621 -9.898751 -0.982411 -0.954296 -0.773285 -0.746930 -0.677191 -0.673490 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-0.31808 0.92593 -0.72437 -0.00124 -0.04789 -0.06358 -0.11642 -0.17038 0.06081 0.15513 -0.20898 0.63868 -0.21669 -0.08751 0.59349 0.01711 0.15379 0.36714 -0.23277 0.19458 0.01281 -0.21500 -0.27957 0.17051 -0.02215 -0.13710 -0.00692 -0.02134 0.16329 -0.17604 -0.29239 0.30028 0.08462 -0.14645 -0.14064 -0.00977 0.08739 -0.31382 -0.25520 -0.02222 -0.36162 0.32511 -0.13893 0.10589 -0.17948 -0.09234 0.06379 -0.07088 0.01634 -0.03498 -0.34040 0.01351 0.10136 0.28431 -0.20496 0.04140 0.75528 -0.08306 0.95349 -0.23469 0.46116 0.21644 0.36814 0.58503 -0.73382 -0.48891 -0.77825 -1.06669 -0.81730 0.84548 0.39826 -0.01087 0.53350 0.69668 0.29827 0.12627 0.08934 -0.15160 0.32441 -0.33562 -0.07823 0.14202 0.49869 0.12253 -0.00343 0.02250 -0.02185 0.01699 -0.00562 0.01960 0.00477 -0.04758 -0.00424 -0.01563 -0.00292 0.01700 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13230 0.85942 0.93657 0.91582 0.97710 1.15687 1.29954 0.21302 0.38090 0.46835 1.13230 0.85945 0.94803 0.90028 1.05524 1.11204 1.28865 0.25361 0.37328 0.51277 1.17441 0.81408 0.74522 0.68944 0.82006 0.82045 0.94955 0.08583 0.11731 0.20093 1.17438 0.81405 0.76900 0.28641 0.74822 0.94031 0.86660 -0.04859 -0.01572 0.19526 1.17448 0.81406 0.76297 0.33884 0.87722 0.76290 0.90690 -0.13347 0.14084 -0.15511 1.17440 0.81400 0.77055 0.33116 0.93531 0.78444 0.82791 -0.01115 0.06493 0.18879 1.17432 0.81418 0.74793 0.51374 0.92606 0.89645 0.81472 0.03844 0.12375 0.26757 1.17435 0.81415 0.75080 0.52783 0.90060 0.92344 0.80432 0.07523 0.11041 0.24215 1.17438 0.81417 0.74995 0.53591 0.90026 0.91707 0.79381 0.01475 0.12223 0.23341 1.17440 0.81420 0.75358 0.51956 0.93660 0.88842 0.78267 0.13971 -0.01248 0.21968 1.17420 0.81431 0.72443 0.73200 0.93165 0.92197 0.87599 0.23409 0.21723 0.16320 1.17444 0.81421 0.75242 0.61597 0.92339 0.77015 0.92148 0.23730 0.29533 0.21052 0.51364 0.25715 0.51128 0.27877 0.51634 0.23802 0.51116 0.23901 0.51589 0.26022 0.50707 0.27105 0.50597 0.25301 0.51016 0.26109 0.51580 0.25705 0.51329 0.25898 0.51287 0.25889 0.47275 0.15087 Mulliken charges: 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.339882 -0.435658 -0.417289 0.270102 0.510380 0.119659 -0.317152 -0.323281 -0.255948 -0.216348 -0.789063 -0.715185 0.229210 0.209952 0.245638 0.249827 0.223894 0.221882 0.241020 0.228750 0.227147 0.227727 0.228241 0.376378 0.00000 8.82525400e-01 -8.67994545e-01 -2.22387775e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2432 -2.2062 -0.5653 3.1967 -62.9516 -72.6349 -72.9119 2.7487 0.8328 1.7229 6.5479 -3.1355 -3.4124 2.7487 0.8328 1.7229 -22.6326 -15.7812 3.6485 -5.4852 4.1335 6.1909 8.4870 -3.6204 -1.9396 -0.3196 -2562.8247 -551.9938 -291.1238 63.4513 43.5965 60.8721 -87.5427 45.3680 -88.7206 -568.5542 -528.6352 -144.3201 -11.4650 40.0387 0.4097 0 -537.9762727 6.409E-9 3.352E-5 4.8681998,-2.3311314,-2.5370684,2.0436228,0.6191316,1.2809378 C01 [X(C10H12O2)] 0.8825254 -0.8679945 -0.2223878 @ -0.000151115 0.000001256 0.000009074 0.000007946 -0.000060115 -0.000009695 0.000065282 -0.000021523 -0.000008074 0.000188445 0.000048291 -0.000003449 -0.000043591 -0.000030286 0.000000228 -0.000004981 0.000054245 0.000029988 -0.000039017 0.000013796 -0.000004398 0.000008958 0.000004381 -0.000005304 -0.000008895 -0.000008731 -0.000011138 -0.000011647 -0.000013269 0.000008591 0.000006102 -0.000011530 0.000002984 0.000012026 0.000003995 -0.000006327 -0.000002605 -0.000008064 -0.000001910 -0.000004346 -0.000002823 -0.000000801 0.000001830 -0.000012215 0.000007480 -0.000002342 0.000003946 0.000002431 0.000007080 -0.000005050 -0.000000919 -0.000005144 0.000001170 0.000000497 0.000003276 0.000012086 0.000000775 0.000007565 -0.000001854 -0.000001944 -0.000003206 0.000012751 0.000001347 -0.000002680 0.000001912 -0.000005799 0.000001280 0.000009929 -0.000001394 -0.000030221 0.000007702 -0.000002243 152.1058 AuxInfo=1/0/N:12,11,10,9,8,7,3,5,6,4,2,1/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:24OOCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s4;s6;s7;s8s9;s5;s5;s3;s3;s7;s8;s9;s11;s11;s11;s10;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000078514 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,3,5,6,4,2,1/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:24OOCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s4;s6;s7;s8s9;s5;s5;s3;s3;s7;s8;s9;s11;s11;s11;s10;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22237.inp" -scrdir="/scratch/" chk=000078514-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 000078514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000228 0.000047 0.022723 0.006918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.101486e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 658.6974305662 144 336 144 44 44 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 24 24 24 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 0 0 0 152.1058 AuxInfo=1/0/N:12,11,10,9,8,7,3,5,6,4,2,1/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:24OOCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s4;s6;s7;s8s9;s5;s5;s3;s3;s7;s8;s9;s11;s11;s11;s10;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.671677 0.000000 1.480823 4.151349 0.000000 1.413958 2.443948 2.475020 0.000000 2.428244 4.808438 1.514265 3.747484 0.000000 2.365846 1.399846 3.732388 1.425210 4.782888 0.000000 2.521486 3.733341 2.943249 1.408411 4.429706 2.460387 0.000000 3.677409 2.431962 4.921844 2.452132 6.102650 1.405773 2.844041 0.000000 3.780512 4.223600 4.358921 2.437622 5.836278 2.823803 1.417829 2.454114 0.000000 4.223856 3.721051 5.168902 2.817332 6.541914 2.438058 2.454518 1.415912 1.412129 0.000000 2.973858 4.843530 2.573438 4.276531 1.515310 5.064949 5.133433 6.404770 6.464811 7.003986 0.000000 3.504265 5.810511 2.491456 4.778394 1.358414 5.821349 5.359932 7.128132 6.763838 7.530025 2.532189 0.000000 2.121380 4.642348 1.107388 2.780415 2.178755 4.081120 2.939313 5.143376 4.299189 5.227250 3.524171 2.607645 0.000000 2.109667 4.641284 1.111461 2.706422 2.170366 4.033894 2.810831 5.071349 4.170469 5.121371 2.854863 3.210169 1.807078 0.000000 2.821728 4.624194 2.653156 2.183449 4.152005 3.457726 1.094162 3.938149 2.179520 3.443076 5.013736 4.962620 2.475136 2.326060 0.000000 4.522759 2.647568 5.863391 3.436094 6.936367 2.156923 3.937849 1.094036 3.454994 2.197752 7.122366 7.959868 6.123058 6.064392 5.031982 0.000000 4.686032 5.318521 5.026269 3.428035 6.534521 3.918731 2.176111 3.446767 1.094933 2.179683 7.236126 7.392155 4.845860 4.704396 2.500203 4.364446 0.000000 3.359996 5.272700 2.849662 4.457653 2.173697 5.318581 5.121891 6.555642 6.403122 7.020633 1.107858 3.253017 3.865201 2.682943 4.921920 7.315235 7.088426 0.000000 2.658247 3.972452 2.848603 3.897260 2.167083 4.405363 4.972911 5.754899 6.204036 6.529468 1.105400 3.265085 3.849675 3.226130 5.092232 6.357137 7.085009 1.773932 0.000000 3.973956 5.680048 3.520887 5.323118 2.177644 6.049069 6.206278 7.414287 7.549519 8.070955 1.102648 2.672776 4.347293 3.855292 6.052994 8.081467 8.319731 1.792576 1.792983 0.000000 5.318007 4.602954 6.245419 3.912269 7.632521 3.427418 3.446769 2.174722 2.178259 1.094937 8.080444 8.611074 6.263116 6.152947 4.346873 2.529822 2.513252 8.062345 7.588123 9.150094 0.000000 3.797267 6.136085 2.725059 4.893596 2.149062 5.999401 5.293991 7.218072 6.650648 7.495173 3.536453 1.096449 2.367591 3.486564 4.809774 8.089394 7.191254 4.187654 4.189323 3.767163 8.543598 0.000000 4.418343 6.546820 3.503968 5.757092 2.145077 6.715029 6.413338 8.062185 7.820435 8.543686 2.786283 1.095732 3.702821 4.143293 6.030369 8.842017 8.466805 3.542372 3.575365 2.466745 9.631633 1.865851 0.000000 2.107641 0.994349 3.520761 2.435453 3.955911 1.953377 3.838515 3.240938 4.625388 4.391224 3.962502 4.930633 4.095019 4.132502 4.553588 3.608165 5.701096 4.509248 3.091322 4.746511 5.362194 5.336172 5.608573 0.000000 C10H12O2 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 0 0 0 152.1058 AuxInfo=1/0/N:12,11,10,9,8,7,3,5,6,4,2,1/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3/rA:24OOCC3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s4;s6;s7;s8s9;s5;s5;s3;s3;s7;s8;s9;s11;s11;s11;s10;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9935017 0.4843859 0.4158335 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= 4656 NPrTT= 23724 LenC2= 4356 LenP2D= 15007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.87D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.755386547602 -537.808834994921 -0.053448447318 -537.939491689657 -0.130656694736 -537.958215652897 -0.018723963240 -537.974905414710 -0.016689761813 -537.976202239550 -0.001296824840 -537.976239917935 -0.000037678385 -537.976250815881 -0.000010897946 -537.976252305660 -0.000001489778 -537.976220697569 0.000031608091 -537.976220826740 -0.000000129171 -537.976220829036 -0.000000002296 -537.976220866901 -0.000000037865 -537.976220870283 -0.000000003383 -537.976220870397 -0.000000000114 -537.976220870403 -0.000000000006 -537.976220870404 -0.000000000001 -537.976220870 17 5.352809495357e+02 -2.571445306023e+03 8.394907050504e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033394. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 2.69D+02 9.24D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 6.36D+01 1.58D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 3.35D-01 7.92D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 9.61D-05 1.34D-03. 44 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 2.72D-08 1.98D-05. 4 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 1.09D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 3.17D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 338 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.122 2.431 112.103 -11.955 1.211 70.597 269.203 6.791 229.746 -30.124 -3.432 116.170 (Enter /mnt/data/applications/G09/g09/l716.exe) PT822.800S 2017-06-13T09:56:32.000+02:00 -18.80312 -18.78232 -9.96808 -9.96405 -9.96147 -9.93013 -9.90936 -9.90366 -9.90200 -9.90126 -9.90062 -9.89875 -0.98241 -0.95429 -0.77328 -0.74692 -0.67719 -0.67349 -0.63647 -0.62636 -0.55299 -0.54767 -0.49904 -0.48777 -0.46795 -0.43737 -0.43231 -0.41726 -0.40680 -0.38762 -0.37657 -0.37120 -0.35207 -0.34451 -0.33562 -0.33056 -0.32192 -0.29565 -0.29417 -0.29190 -0.27839 -0.23593 -0.21184 -0.18168 -0.04247 -0.02991 -0.02080 0.03057 0.07829 0.09453 0.09605 0.10465 0.11138 0.11912 0.13016 0.13734 0.14578 0.15091 0.15502 0.16700 0.16971 0.17470 0.18686 0.19606 0.21411 0.22613 0.24562 0.24716 0.25294 0.25795 0.26921 0.27813 0.29570 0.31188 0.31891 0.33215 0.34272 0.34553 0.35730 0.35997 0.36823 0.38391 0.38658 0.38866 0.40312 0.40958 0.41779 0.42455 0.43011 0.44751 0.45864 0.48178 0.48483 0.51657 0.53723 0.55699 0.56699 0.61226 0.62101 0.63587 0.64195 0.65573 0.70254 0.70784 0.72874 0.80264 0.82728 0.84574 0.88098 0.90537 0.91217 0.94273 0.95619 0.97673 1.00170 1.00464 1.02696 1.04447 1.08273 1.09139 1.12049 1.13656 1.14492 1.18235 1.18810 1.21730 1.23638 1.28729 1.35249 1.45770 1.73140 1.80445 22.26130 22.38967 22.52749 22.57117 22.58352 22.62992 22.63947 22.66548 22.68640 22.77270 41.52938 41.55685 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 22 23 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.339982 -0.435678 -0.417150 0.270387 0.510476 0.119657 -0.317329 -0.323249 -0.255919 -0.216387 -0.789204 -0.715242 0.229189 0.209901 0.245619 0.249849 0.223863 0.221907 0.241030 0.228786 0.227158 0.227715 0.228235 0.376370 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.339982 -0.059308 0.021939 0.270387 0.510476 0.119657 -0.071710 -0.073400 -0.032055 0.010771 -0.097482 -0.259292 0.00000 9.16721508e-01 -8.34195433e-01 2.13763440e-01 1.61122249e+02 2.43111640e+00 1.12102591e+02 -1.19547117e+01 1.21067148e+00 7.05971572e+01 -15.0519 -8.6612 -5.2452 -0.0007 -0.0003 0.0003 32.9278 37.4362 92.7449 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 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|A|A|A|A|A|A|A|A|A 32.6346 37.2079 92.7391 109.3239 160.8727 185.8756 209.1595 271.3872 283.9757 391.3986 417.3383 441.8390 464.2496 492.2462 493.8554 551.6060 553.8731 593.5159 695.7539 707.5515 743.1786 767.4352 821.9667 832.6420 843.1579 907.8061 953.8630 958.4048 960.4774 966.5272 986.6019 1028.6349 1034.1850 1061.0197 1094.8509 1164.7450 1179.1950 1187.0215 1203.5130 1251.2375 1303.4956 1307.1254 1359.6179 1391.5719 1409.2878 1432.7167 1454.5195 1455.7322 1467.8306 1479.7148 1489.4658 1601.7338 1620.1041 1677.4263 2945.3195 2975.4281 3024.2372 3054.4556 3093.7970 3097.5325 3136.0245 3150.6478 3164.5029 3176.4654 3197.9094 3512.2792 3.1404 4.0369 3.7890 2.7115 1.1274 5.1705 4.0296 4.7509 5.0239 2.2680 2.4846 3.0159 3.6809 1.1965 3.3252 4.6401 3.9188 5.4128 1.1927 4.3827 1.2281 4.9447 5.5310 1.4104 3.0008 1.3703 2.6695 1.3431 1.3032 1.6006 1.9066 2.0549 1.5109 1.6535 2.0907 1.1857 1.6675 1.7717 1.0950 2.4299 2.6315 1.4609 1.4622 1.2458 4.7197 1.1728 1.8603 1.2117 1.1265 1.0911 2.7635 7.1484 6.3060 5.1138 1.0589 1.0383 1.1030 1.0947 1.0640 1.0990 1.0851 1.0901 1.0947 1.0996 1.1142 1.0645 0.0020 0.0033 0.0192 0.0191 0.0172 0.1053 0.1039 0.2062 0.2387 0.2047 0.2550 0.3469 0.4674 0.1708 0.4778 0.8318 0.7083 1.1234 0.3402 1.2927 0.3996 1.7158 2.2017 0.5761 1.2569 0.6654 1.4310 0.7269 0.7083 0.8810 1.0935 1.2811 0.9521 1.0967 1.4766 0.9477 1.3661 1.4708 0.9345 2.2414 2.6344 1.4707 1.5925 1.4213 5.5229 1.4184 2.3188 1.5129 1.4300 1.4075 3.6122 10.8054 9.7520 8.4778 5.4123 5.4160 5.9437 6.0177 6.0006 6.2125 6.2876 6.3754 6.4589 6.5370 6.7134 7.7368 0.1244 0.0931 0.0850 3.3731 0.3926 0.7773 2.8948 3.8878 0.7375 4.7776 4.4234 12.3628 2.7940 116.2908 20.0945 4.9835 2.7352 3.0917 1.7316 0.6851 108.2752 23.0035 3.1168 0.6330 4.4699 3.7037 86.7947 25.0419 57.4965 2.1626 48.7588 27.2820 16.5708 2.8306 50.8111 31.2464 75.6350 171.1755 3.7463 145.9148 4.0090 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