Gaussian 09 GINC-KIMIK2029 CBGUSER 000024749 EM64L-G09RevD.01 28-Apr-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 168.06059999999997 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8734.inp" -scrdir="/scratch/" chk=000024749.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000024749 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 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 7 19 8 20 9 22 10 23 11 24 12 8 9 13 10 14 11 15 12 16 17 18 21 1.4316 0.9726 1.4328 0.9724 1.4351 0.9727 1.4236 0.9726 1.425 0.9724 1.2273 1.5387 1.5358 1.0961 1.5345 1.0976 1.5249 1.0958 1.5148 1.095 1.0943 1.0943 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 11 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 4 4 4 8 8 12 5 5 5 9 9 17 6 6 10 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 19 20 22 23 24 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 21 21 107.5283 107.4001 107.361 107.482 107.4993 109.9538 107.2547 107.199 115.4791 109.2682 107.3492 107.895 109.5773 106.0817 116.7496 109.0759 106.9641 107.9394 106.9961 106.9351 114.0233 110.3455 110.2754 107.945 107.666 108.5532 113.8799 110.5641 108.081 108.8458 108.6802 106.7647 111.6704 111.7299 108.9868 124.276 120.278 115.4351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 3 7 7 7 15 15 15 4 4 8 8 16 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 12 16 9 17 18 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 4 12 16 4 12 16 4 12 16 5 17 18 5 17 18 5 17 18 6 21 6 21 6 21 -61.2946 65.0037 -179.972 -178.5516 53.3636 -61.7753 -178.6662 58.2127 -59.942 -171.6092 65.0426 -51.7313 -61.4019 60.4199 177.8417 -178.7671 -54.9143 66.4195 59.7281 -176.4191 -55.0853 -61.3698 62.4829 -176.1832 -65.1132 53.6167 178.3613 57.8331 176.563 -58.6924 179.9627 -61.3073 63.4372 -53.7329 65.7542 -172.3345 -176.7209 -57.2338 64.6775 60.841 -179.672 -57.7607 -62.1767 177.8373 55.4772 178.5578 58.5717 -63.7884 53.7758 -66.2102 171.4297 4.0472 -174.749 -115.5978 65.606 121.1289 -57.6673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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= 4326 LenP2D= 14952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.98D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00297 0.00363 0.00453 0.00581 0.01061 0.01261 0.01278 0.01709 0.01806 0.03815 0.04224 0.04338 0.04421 0.04901 0.05032 0.05200 0.05545 0.05723 0.05873 0.05975 0.07162 0.07436 0.07664 0.08264 0.11195 0.13807 0.14299 0.15209 0.15906 0.16048 0.16118 0.16452 0.16927 0.17035 0.17973 0.18530 0.19087 0.19958 0.20343 0.21143 0.22454 0.22693 0.26679 0.28799 0.29532 0.31132 0.32051 0.33183 0.33959 0.34078 0.34102 0.34237 0.34311 0.34464 0.38095 0.40341 0.41323 0.41712 0.43041 0.51599 0.52294 0.52655 0.52833 0.53383 0.93732 RFO step: Lambda=-1.02643045D-07. 1 2 0.00066279 0.00000030 0.00000027 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.76917 1.89208 2.76060 1.88441 2.79324 1.88389 2.76024 1.89277 2.80021 1.87166 2.37979 2.91339 2.91868 2.08998 2.95318 2.09853 2.90866 2.09487 2.88171 2.09671 2.09205 2.08305 2.09691 1.82741 1.84137 1.85177 1.85857 1.91442 1.94101 1.90937 1.87424 1.93793 1.88601 1.91396 1.85365 1.91417 1.92761 1.98072 1.92135 1.86705 1.83771 1.89452 1.91917 1.97141 1.90913 1.92950 1.86362 1.91716 1.93400 2.00708 1.88344 1.85896 1.90293 1.94778 1.82804 1.94013 1.92964 1.91239 2.10291 2.13600 2.04292 -1.57020 0.57683 2.65291 2.89258 0.74577 -1.30771 2.69685 0.58131 -1.53146 2.29588 0.10876 -1.94047 -1.42113 0.72875 2.79644 -2.86897 -0.76464 1.32723 1.28367 -2.89519 -0.80332 -0.81602 1.28831 -2.90301 -0.75344 1.31112 -2.81510 1.39542 -2.82321 -0.66624 -2.80473 -0.74018 1.41679 -0.79079 1.34072 -2.87074 -2.86059 -0.72908 1.34265 1.30011 -2.85156 -0.77983 -0.82002 -2.97446 1.18070 -2.85114 1.27761 -0.85042 1.28636 -0.86807 -2.99610 -0.02166 -3.10850 -2.12402 1.07233 2.07381 -1.01304 0.00001 0.00001 0.00001 -0.00002 0.00007 0.00000 0.00001 0.00004 0.00002 0.00001 0.00012 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00008 -0.00002 0.00004 -0.00002 -0.00003 0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00001 0.00005 0.00004 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00004 0.00003 0.00002 0.00005 0.00000 0.00007 0.00000 0.00005 0.00001 -0.00003 -0.00005 0.00001 -0.00005 0.00001 0.00000 0.00003 0.00000 0.00002 0.00012 0.00004 -0.00007 -0.00013 0.00000 0.00005 0.00006 0.00007 -0.00005 -0.00001 -0.00003 -0.00004 0.00000 0.00011 -0.00002 -0.00004 -0.00006 0.00000 0.00001 0.00005 -0.00006 0.00009 0.00010 0.00014 -0.00016 -0.00017 -0.00020 0.00007 0.00014 0.00010 -0.00002 -0.00009 -0.00005 0.00005 0.00008 0.00012 0.00060 0.00059 0.00063 0.00055 0.00054 0.00058 0.00058 0.00058 0.00062 -0.00026 -0.00021 -0.00024 -0.00024 -0.00019 -0.00022 -0.00031 -0.00026 -0.00029 -0.00058 -0.00046 -0.00054 -0.00054 -0.00042 -0.00050 -0.00057 -0.00044 -0.00053 0.00078 0.00067 0.00073 0.00068 0.00057 0.00063 0.00075 0.00063 0.00069 0.00035 0.00017 0.00022 0.00004 0.00030 0.00012 0.00023 0.00005 -0.00010 0.00003 0.00017 -0.00003 0.00004 0.00010 0.00009 0.00000 0.00011 -0.00011 -0.00008 0.00000 0.00009 0.00002 -0.00017 0.00004 0.00003 0.00001 0.00004 -0.00002 -0.00002 -0.00004 -0.00001 0.00005 0.00006 -0.00020 -0.00005 0.00003 -0.00020 0.00007 0.00014 0.00000 0.00010 0.00001 0.00013 -0.00016 -0.00005 -0.00002 -0.00011 0.00006 -0.00001 0.00025 -0.00004 -0.00015 -0.00017 -0.00007 0.00008 0.00000 0.00004 0.00013 -0.00005 0.00012 -0.00019 0.00014 0.00001 -0.00005 0.00020 -0.00017 -0.00005 -0.00022 -0.00014 -0.00024 -0.00034 -0.00021 -0.00027 0.00181 0.00154 0.00169 0.00057 0.00073 0.00056 0.00028 0.00051 0.00040 -0.00062 -0.00063 -0.00081 -0.00068 -0.00069 -0.00087 -0.00081 -0.00082 -0.00099 -0.00057 -0.00044 -0.00048 -0.00056 -0.00043 -0.00047 -0.00035 -0.00022 -0.00026 0.00104 0.00082 0.00101 0.00101 0.00079 0.00098 0.00118 0.00097 0.00116 0.00003 -0.00018 -0.00022 -0.00002 -0.00023 -0.00027 -0.00003 -0.00024 -0.00029 0.00011 0.00051 0.00038 0.00078 0.00024 0.00064 0.00015 0.00002 -0.00006 0.00001 0.00015 -0.00002 0.00004 0.00006 0.00006 0.00001 0.00010 -0.00006 -0.00004 0.00002 0.00010 0.00002 -0.00012 0.00002 0.00006 0.00001 0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00011 0.00006 -0.00013 -0.00005 0.00009 -0.00019 0.00004 0.00009 0.00001 0.00005 0.00002 0.00013 -0.00013 -0.00005 -0.00001 0.00001 0.00009 -0.00008 0.00013 -0.00005 -0.00010 -0.00011 0.00000 0.00003 -0.00001 0.00001 0.00008 -0.00004 0.00022 -0.00021 0.00010 -0.00005 -0.00004 0.00021 -0.00011 -0.00011 -0.00013 -0.00005 -0.00010 -0.00050 -0.00039 -0.00047 0.00188 0.00168 0.00179 0.00055 0.00064 0.00052 0.00033 0.00058 0.00052 -0.00003 -0.00004 -0.00018 -0.00013 -0.00015 -0.00028 -0.00023 -0.00025 -0.00038 -0.00083 -0.00065 -0.00072 -0.00080 -0.00062 -0.00069 -0.00066 -0.00047 -0.00055 0.00046 0.00037 0.00047 0.00046 0.00037 0.00048 0.00062 0.00053 0.00063 0.00081 0.00049 0.00050 0.00067 0.00035 0.00036 0.00071 0.00039 0.00040 0.00045 0.00067 0.00060 0.00082 0.00054 0.00076 2.76933 1.89210 2.76054 1.88442 2.79339 1.88388 2.76028 1.89283 2.80027 1.87167 2.37989 2.91333 2.91864 2.09000 2.95328 2.09854 2.90854 2.09489 2.88177 2.09672 2.09211 2.08304 2.09693 1.82741 1.84139 1.85187 1.85863 1.91429 1.94096 1.90946 1.87405 1.93798 1.88610 1.91397 1.85370 1.91419 1.92773 1.98059 1.92129 1.86704 1.83772 1.89461 1.91909 1.97154 1.90908 1.92940 1.86352 1.91716 1.93404 2.00707 1.88345 1.85904 1.90289 1.94800 1.82782 1.94023 1.92960 1.91234 2.10312 2.13588 2.04281 -1.57034 0.57678 2.65281 2.89208 0.74539 -1.30817 2.69872 0.58299 -1.52967 2.29643 0.10940 -1.93995 -1.42080 0.72933 2.79696 -2.86899 -0.76469 1.32705 1.28353 -2.89535 -0.80361 -0.81624 1.28806 -2.90339 -0.75427 1.31047 -2.81582 1.39462 -2.82383 -0.66693 -2.80539 -0.74065 1.41625 -0.79034 1.34109 -2.87027 -2.86013 -0.72870 1.34313 1.30072 -2.85104 -0.77921 -0.81921 -2.97397 1.18120 -2.85047 1.27796 -0.85005 1.28708 -0.86768 -2.99570 -0.02121 -3.10783 -2.12342 1.07315 2.07435 -1.01227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000020 0.003673 0.000663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.930099e-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 R22 R23 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 7 19 8 20 9 22 10 23 11 24 12 8 9 13 10 14 11 15 12 16 17 18 21 1.4654 1.0012 1.4608 0.9972 1.4781 0.9969 1.4607 1.0016 1.4818 0.9904 1.2593 1.5417 1.5445 1.106 1.5628 1.1105 1.5392 1.1086 1.5249 1.1095 1.1071 1.1023 1.1096 -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 = 0.0001|-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 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 7 8 9 10 11 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 4 4 4 8 8 12 5 5 5 9 9 17 6 6 10 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 19 20 22 23 24 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 21 21 104.7031 105.5029 106.0986 106.4884 109.6882 111.2118 109.399 107.3859 111.0354 108.0603 109.6617 106.2066 109.674 110.4438 113.4871 110.085 106.974 105.2932 108.548 109.9605 112.9535 109.3848 110.5523 106.7776 109.8454 110.8103 114.9971 107.9132 106.5103 109.0299 111.5994 104.7388 111.1612 110.5604 109.5716 120.4877 122.3835 117.0507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 3 7 7 7 15 15 15 4 4 8 8 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 12 16 9 17 18 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 4 12 16 4 12 16 4 12 16 5 17 18 5 17 18 5 17 18 6 21 6 21 6 -89.9661 33.0499 152.0003 165.7327 42.7296 -74.926 154.518 33.3065 -87.746 131.5444 6.2316 -111.1808 -81.4249 41.7541 160.224 -164.3797 -43.8109 76.0445 73.5488 -165.8824 -46.027 -46.7544 73.8145 -166.3302 -43.1689 75.1214 -161.2932 79.9517 -161.758 -38.1726 -160.6995 -42.4091 81.1763 -45.3091 76.8176 -164.481 -163.8997 -41.773 76.9284 74.4907 -163.3826 -44.6811 -46.9838 -170.424 67.649 -163.3581 73.2017 -48.7253 73.7032 -49.7369 -171.6639 -1.2412 -178.1042 -121.6972 61.4398 118.8203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.06059999999997 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0.05269 -0.30731 0.09747 0.34635 0.19934 -0.05019 0.19840 0.38066 0.18764 0.24587 -0.16111 0.78336 0.32141 0.24225 -0.05935 0.46966 -0.06658 0.01338 0.12613 0.06669 -0.14790 -0.21875 -0.16961 -0.29971 -0.15047 0.27675 0.32137 -0.09411 -0.29209 0.08626 0.18205 0.00452 -0.00080 0.00661 -0.00909 -0.00298 0.00255 -0.01432 0.00180 -0.00180 -0.01517 0.00180 0.01192 0.00007 0.00003 0.00064 0.00001 -0.00006 -0.00004 0.00029 0.00030 0.00081 0.00041 -0.00079 0.00060 -0.00180 0.00221 -0.00210 -0.00495 0.00169 -0.00784 -0.00964 -0.01581 -0.03199 -0.04236 0.04002 -0.00989 0.04643 -0.03756 -0.03276 0.09808 0.04201 0.00175 -0.01862 0.00891 0.03684 -0.01470 -0.06199 0.01217 0.00498 0.00603 -0.00547 0.11357 0.02048 0.02147 -0.02931 -0.00699 0.00814 -0.00051 -0.03009 -0.00317 0.00752 0.09969 0.89758 -0.52399 0.39827 -0.22326 0.52047 -0.18360 -0.24277 0.33677 0.23566 0.19760 -0.00638 -0.12270 -0.56875 0.34232 -0.45147 0.51607 0.07732 -0.61685 0.15458 0.02219 -0.00740 -0.09149 -0.32078 -0.17809 -0.21368 0.11819 0.14907 0.12408 0.11820 0.35533 -0.01706 0.02276 -0.33885 -0.40922 -0.06256 -0.11227 -0.25671 -0.21681 0.02759 0.10751 -0.04239 0.07609 0.01814 -0.03801 -0.07468 -0.11869 0.12912 0.26345 0.10301 -0.01796 -0.25154 -0.21620 -0.02891 -0.55420 -1.52968 -0.99775 -0.21690 0.20518 -0.29570 0.03307 -0.53663 0.24757 -0.61981 -0.53741 -0.34751 -0.29438 -0.13802 0.21355 -0.00717 0.17365 -0.14329 0.43413 0.11351 0.11649 -0.22984 -0.16878 -0.28488 -0.28741 0.07835 0.13447 -0.00204 -0.02707 -0.02327 -0.00314 -0.01843 -0.00901 -0.03172 -0.04376 -0.02085 -0.00304 -0.00273 -0.00560 0.00324 0.00790 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 1.13226 0.85954 0.94027 0.90976 1.33837 1.14841 0.98377 0.51922 0.38486 0.22123 1.13226 0.85954 0.93891 0.90814 1.20992 1.19024 1.07130 0.40339 0.38838 0.33816 1.13224 0.85960 0.93573 0.90731 1.12765 1.14931 1.19788 0.33855 0.37717 0.44013 1.13225 0.85957 0.93839 0.90503 1.02170 1.15110 1.30224 0.23181 0.41216 0.48608 1.13230 0.85953 0.94564 0.89339 1.12746 1.26627 1.07007 0.39265 0.46368 0.26406 1.13254 0.85914 0.98236 0.84456 1.04973 1.33215 0.98886 0.23927 0.43026 0.29956 1.17437 0.81397 0.74215 0.56437 0.89677 0.90744 0.77146 0.04549 0.20094 0.04833 1.17438 0.81400 0.74247 0.57872 0.88450 0.91800 0.77273 0.02388 0.17026 0.05939 1.17439 0.81401 0.74738 0.54245 0.89539 0.81045 0.86980 0.07751 0.06892 0.15314 1.17433 0.81402 0.74667 0.53840 0.84826 0.79994 0.95518 0.03450 0.03464 0.21358 1.17433 0.81417 0.74526 0.58575 0.76282 0.88946 0.97081 0.06778 0.09421 0.26261 1.17462 0.81392 0.80142 0.44721 0.81790 0.95243 0.72397 0.11021 0.16203 0.10421 0.52096 0.22187 0.51740 0.21462 0.52000 0.23736 0.51531 0.25307 0.52141 0.28317 0.51420 0.23125 0.48987 0.15690 0.48595 0.13537 0.51845 0.29176 0.48789 0.14430 0.49102 0.13917 0.49888 0.16077 -0.7293 0.5782 -1.0691 1.4174 -80.1955 -72.6127 -67.8365 -0.1862 -15.9452 -0.0348 -6.6472 0.9355 5.7118 -0.1862 -15.9452 -0.0348 38.9539 4.1337 -5.0020 -3.3152 31.4452 -17.6714 -10.1747 4.6498 9.4900 4.6870 -2888.9304 -411.4536 -276.4955 -9.4652 -191.8613 -19.1573 5.7948 -13.9949 -1.0230 -490.0658 -409.2808 -128.6667 36.3017 4.6150 8.8546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.697808 0.000000 2.632551 3.951786 0.000000 4.317077 2.696984 5.369689 0.000000 4.276807 5.309226 2.731389 7.430472 0.000000 4.344215 3.781778 6.354297 2.675483 7.848090 0.000000 1.465384 2.401686 2.403042 3.809018 3.832964 4.116168 0.000000 2.481736 1.460845 3.094580 2.427659 5.003937 3.574266 1.541702 0.000000 2.456887 3.028146 1.478121 4.971015 2.460133 5.603001 1.544497 2.543959 0.000000 2.890703 2.472544 4.335955 1.460654 6.365170 2.420741 2.596050 1.562757 3.941126 0.000000 3.136545 4.228062 2.449776 6.291197 1.481809 6.438732 2.570762 3.902997 1.539199 5.162563 0.000000 3.099810 3.196827 5.170525 2.443620 6.774365 1.259331 2.992648 2.604172 4.520410 1.524936 5.397754 0.000000 2.083041 2.511360 3.352668 4.079234 4.132261 3.761733 1.105972 2.158061 2.181314 2.933729 2.692289 2.811461 0.000000 2.878412 2.121447 2.736119 2.760259 5.037763 4.473506 2.187675 1.110492 2.686231 2.165335 4.201724 3.501324 3.075548 0.000000 3.390866 2.610011 2.128960 4.917092 2.835348 5.832170 2.179666 2.622692 1.108557 4.168322 2.189991 4.882669 2.657690 2.680215 0.000000 2.749563 3.397856 4.270269 2.125114 6.559895 3.093324 2.963322 2.177129 4.230873 1.109529 5.456302 2.125595 3.525528 2.369185 4.631532 0.000000 3.756006 4.188587 3.418521 6.464249 2.151537 6.369613 2.949138 4.198082 2.196586 5.428450 1.107066 5.477942 2.667425 4.689928 2.485512 5.908893 0.000000 2.792364 4.819676 2.769879 6.551318 2.059600 6.410516 2.746885 4.247591 2.185390 5.269847 1.102304 5.323856 2.822024 4.603184 3.102282 5.420806 1.805062 0.000000 1.001243 4.141226 1.988041 4.794617 3.960840 5.213646 1.973480 2.861494 2.383095 3.454062 3.120760 3.955627 2.838893 2.881726 3.360675 3.122800 3.972368 2.800950 0.000000 4.390460 0.997188 4.723803 2.123106 6.264408 3.644186 3.244682 1.976661 3.957476 2.467733 5.215261 3.301784 3.372538 2.441385 3.504735 3.428558 5.181035 5.784215 4.830819 0.000000 2.538755 3.744275 4.947919 3.457769 6.338929 2.077032 2.787361 2.979972 4.307895 2.257391 4.937564 1.109637 2.505308 3.876660 4.885748 2.548317 5.054863 4.664666 3.486415 4.089085 0.000000 3.401263 4.763131 0.996914 6.349922 2.119577 7.274617 3.222916 4.042418 1.998972 5.320987 2.397269 6.091840 4.039814 3.687806 2.544452 5.253056 3.430288 2.738015 2.707136 5.574249 5.792561 0.000000 4.832431 3.220833 6.177075 1.001610 8.080698 2.057819 4.362489 3.144797 5.641611 1.991782 6.845363 2.315248 4.408734 3.672198 5.608995 2.700688 6.904633 7.052565 5.445036 2.613302 3.420228 7.153439 0.000000 4.970339 5.334840 3.246404 7.664512 0.990441 8.208652 4.277719 5.277169 2.820003 6.736937 2.040989 7.205408 4.516189 5.289593 2.806094 7.042338 2.332120 2.875753 4.704437 6.264679 6.880215 2.665490 8.318622 0.000000 1.9201963 0.4296857 0.4114059 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 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= 4332 LenP2D= 14966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.37D-03 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.031788013430 -686.119724028122 -0.087936014692 -686.244655770922 -0.124931742800 -685.766286260388 0.478369510533 -686.248530043430 -0.482243783041 -686.300962434474 -0.052432391044 -686.301348001068 -0.000385566594 -686.301460459088 -0.000112458019 -686.301464008760 -0.000003549672 -686.301470030329 -0.000006021569 -686.301470002457 0.000000027873 -686.301470151956 -0.000000149499 -686.301470184480 -0.000000032524 -686.301470195868 -0.000000011388 -686.301470196058 -0.000000000189 -686.301470196069 -0.000000000012 -686.301470196 16 6.841587052605e+02 -3.179737806265e+03 1.025912245130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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. -2.86909922e-01 2.27477743e-01 -4.20603814e-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 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011820020 -0.024390586 -0.012866347 -0.010543391 -0.008570844 0.022022945 0.015829002 0.015492150 -0.022309885 -0.004103500 0.032487435 0.002683727 -0.027559449 0.013906683 -0.007385120 0.031706646 0.001616755 0.017445352 -0.002645041 0.001490559 0.010508524 -0.008613076 0.011627708 -0.002264615 0.007817972 0.001485582 0.004953040 0.001916381 -0.015496659 -0.001968131 0.017069978 -0.018000899 0.000512996 -0.028741513 -0.012915598 -0.010064420 0.001340187 -0.005644815 0.001682743 -0.003845414 0.002854697 -0.013118805 0.004222062 -0.002783470 0.013924539 -0.009223543 -0.008824251 -0.009574705 0.006821300 -0.011004843 0.003291281 0.001343603 0.000454932 -0.003391692 -0.008035487 0.011743895 -0.012131724 0.014043384 0.010998546 0.003000443 -0.007246220 -0.007923693 -0.001950076 -0.015781204 0.005453507 -0.000748711 0.016149409 0.001344756 -0.000275642 -0.003742108 0.004598453 0.018024284 0.032487435 0.012322330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.332342024664 -686.332349854643 -0.000007829979 -686.332349326323 0.000000528320 -686.332350074972 -0.000000748649 -686.332350088606 -0.000000013634 -686.332350097665 -0.000000009059 -686.332350097784 -0.000000000119 -686.332350097791 -0.000000000008 -686.332350097793 -0.000000000002 -686.332350098 9 6.833327916123e+02 -3.168652710435e+03 1.020866614506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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. (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 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 -18.795083 -18.794351 -18.780468 -18.778343 -18.769085 -18.765904 -10.005657 -9.973539 -9.970087 -9.969642 -9.967806 -9.967411 -0.991540 -0.970809 -0.954536 -0.947634 -0.928410 -0.924822 -0.727902 -0.701606 -0.647380 -0.588890 -0.565052 -0.525375 -0.491733 -0.481959 -0.470195 -0.466633 -0.453265 -0.437857 -0.429115 -0.421710 -0.386715 -0.379876 -0.377290 -0.357430 -0.352306 -0.312990 -0.311659 -0.309438 -0.296572 -0.294285 -0.265466 -0.251665 -0.243464 -0.240274 -0.232772 -0.220856 -0.099418 0.000535 0.014747 0.046364 0.071797 0.081832 0.095569 0.101817 0.106700 0.110157 0.116284 0.130266 0.131825 0.141148 0.149091 0.151301 0.157772 0.170038 0.184246 0.201513 0.221593 0.226453 0.249614 0.269513 0.277405 0.296404 0.315216 0.329931 0.340530 0.346370 0.352017 0.371322 0.394020 0.407170 0.423396 0.428145 0.439183 0.461710 0.473646 0.487686 0.507148 0.562079 0.598221 0.606375 0.619908 0.634777 0.656940 0.667788 0.709489 0.743185 0.759303 0.770281 0.791078 0.801857 0.814032 0.828378 0.843467 0.846394 0.866845 0.900807 0.926252 0.931124 0.946783 0.960383 0.968474 0.974574 0.988068 1.014537 1.033784 1.045556 1.084400 1.113011 1.131400 1.162134 1.197887 1.230693 1.264248 1.399911 1.575370 1.595624 1.645476 1.688140 1.736523 1.761883 22.371258 22.472998 22.527031 22.563231 22.607380 22.632739 41.441889 41.463488 41.480494 41.501926 41.512789 41.540029 29.117625 29.119270 29.118783 29.118464 29.118126 29.118172 15.955218 15.957548 15.958575 15.957961 15.958476 15.958507 2.534014 2.357538 2.508328 2.575699 2.687480 2.699207 1.790838 1.707021 1.736375 1.736082 1.574426 1.741459 1.547587 1.414446 1.441465 1.662688 1.331251 1.463763 1.832930 1.757161 1.717763 1.550926 1.855511 1.806438 1.834714 2.211615 2.212239 2.044872 2.216885 2.105327 2.266094 2.327837 2.241235 2.230608 2.240089 2.247763 2.031996 1.721562 1.894047 1.829496 1.740486 1.868682 1.551532 1.703077 1.547978 1.571422 1.700657 1.742187 1.599638 1.616080 1.877338 1.667608 1.549629 1.595167 1.520292 1.685132 1.829042 2.165546 2.196543 1.835657 2.029927 1.510214 1.904691 1.990667 1.916941 2.189376 1.763238 1.805631 2.223292 1.856742 2.031488 2.206281 2.196774 1.829806 2.020472 3.150779 2.008671 2.123792 2.537761 2.511224 2.475381 2.479412 2.474420 2.286225 2.677197 2.733780 2.699671 2.697208 2.988973 2.852053 2.866458 2.676928 2.797160 2.935108 2.793653 2.793467 2.421224 3.032384 2.701490 2.902242 2.926088 3.031422 3.050752 2.786128 2.814301 2.794988 2.685306 2.657819 2.914493 2.740412 2.808299 2.883034 3.102575 3.364036 4.924004 4.680767 4.870858 4.921348 4.792048 5.026277 57.415239 57.408407 57.407146 57.394820 57.385779 57.374783 105.851908 105.849689 105.850728 105.847251 105.848104 105.844750 6.833327916123D+02 PT1470.800S 2017-04-28T12:31:28.000+02:00 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 O O O O C C C C C C H H H H H H H H H H H H -0.437707 -0.440231 -0.465576 -0.440329 -0.415057 -0.158438 -0.165293 -0.138319 -0.153454 -0.159515 -0.367188 -0.107911 0.257166 0.267977 0.242642 0.231621 0.195412 0.254552 0.353226 0.378672 0.189792 0.367800 0.369809 0.340349 0.00000 -18.76590 -10.00566 -9.97354 -9.97009 -9.96964 -9.96781 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1.76188 22.37126 22.47300 22.52703 22.56323 22.60738 22.63274 41.44189 41.46349 41.48049 41.50193 41.51279 41.54003 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|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 -18.79508 -18.79435 -18.78047 -18.77834 -18.76909 -18.76590 -10.00566 -9.97354 -9.97009 -9.96964 -9.96781 -9.96741 -0.99154 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0.44814 -0.35843 0.28852 0.13699 0.40418 -0.36224 0.21169 0.11844 0.19708 -0.00971 0.08404 0.05763 -0.32135 0.19038 -0.17993 -0.14935 -0.24598 -0.11424 0.22096 0.05752 -0.24916 -0.12272 -0.18964 -0.13548 -0.26331 0.17236 -0.34547 0.08560 -0.03240 0.00285 0.13635 0.01794 0.03159 -0.10301 -0.08136 0.07871 0.00791 -0.08981 -0.14552 0.10615 0.26412 1.41372 -0.41279 -0.62017 0.15948 -0.45403 -0.73282 -0.35583 0.14294 -0.14252 0.22578 0.25363 0.73251 -0.44746 -0.04902 -0.25523 -0.01323 -0.09604 0.01973 0.02653 -0.39669 -0.20184 -0.24226 0.12226 -0.02221 0.18579 0.13716 -0.13294 0.27606 -0.09284 0.00170 -0.09942 -0.08569 -0.02163 -0.00179 -0.01051 -0.01638 -0.03175 -0.01810 -0.02780 -0.00032 -0.00843 0.00003 0.00081 -0.00128 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 1.13233 0.85948 0.94106 0.92345 1.24290 1.20636 0.99409 0.46180 0.44724 0.26207 1.13233 0.85949 0.94245 0.91714 1.15031 1.27086 1.02302 0.36484 0.46531 0.32644 1.13232 0.85954 0.93840 0.92224 1.06151 1.28581 1.09675 0.30033 0.50653 0.38757 1.13233 0.85950 0.94177 0.91789 1.03825 1.12880 1.27598 0.28108 0.42105 0.48112 1.13237 0.85950 0.94641 0.91061 1.06998 1.21870 1.14228 0.36036 0.44293 0.37342 1.13258 0.85913 0.98030 0.86810 1.05237 1.33463 0.96652 0.24148 0.45000 0.33016 1.17443 0.81400 0.74237 0.56786 0.89447 0.88865 0.77214 0.04246 0.15863 0.06437 1.17446 0.81401 0.74326 0.57429 0.87828 0.93094 0.73418 0.03616 0.18054 0.02415 1.17444 0.81403 0.74365 0.55803 0.88255 0.87941 0.78748 0.05843 0.14433 0.08421 1.17440 0.81406 0.74558 0.55075 0.81756 0.81509 0.93707 0.03400 0.03031 0.22835 1.17441 0.81418 0.74190 0.62910 0.71594 0.89672 0.97460 0.05398 0.12004 0.27020 1.17469 0.81391 0.80495 0.47446 0.82739 0.96285 0.67050 0.08894 0.14696 0.12726 0.51508 0.24466 0.51414 0.23944 0.51302 0.23847 0.50620 0.24965 0.51287 0.27082 0.51195 0.23675 0.46580 0.16448 0.47099 0.16106 0.50731 0.24957 0.46907 0.15397 0.46630 0.16383 0.48614 0.15849 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 O O O O C C C C C C H H H H H H H H H H H H -0.470788 -0.452180 -0.491014 -0.477779 -0.456562 -0.215260 -0.119389 -0.090247 -0.126567 -0.147170 -0.391063 -0.091913 0.240267 0.246417 0.248508 0.244148 0.216305 0.251302 0.369724 0.367957 0.243119 0.376954 0.369867 0.355364 0.00000 -1.14643042e+00 1.77661566e-01 3.61977326e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9139 0.4516 0.9201 3.0889 -74.7543 -76.2220 -69.0260 -0.5693 -7.7171 1.0669 -1.4202 -2.8879 4.3082 -0.5693 -7.7171 1.0669 -22.3911 1.3145 11.4180 -12.5652 38.1268 28.5610 -10.5944 3.0262 11.6758 6.7301 -2666.4681 -435.9539 -311.1610 -44.1455 -54.7602 0.6475 -10.6818 28.4915 -20.0047 -543.6492 -395.2207 -127.7372 44.2201 14.2413 2.5897 0 -686.3323501 3.123E-9 2.84E-5 -1.0559024,-2.147102,3.2030044,-0.4232652,-5.7374847,0.7932039 C01 [X(C6H12O6)] -1.1464304 0.1776616 0.3619773 @ 0.000031097 -0.000018192 -0.000006891 0.000004313 0.000015886 0.000005477 -0.000041765 0.000008729 -0.000047661 -0.000027111 0.000024183 -0.000015028 -0.000030496 -0.000015158 -0.000055610 0.000095604 -0.000061405 0.000063395 0.000004382 0.000043737 0.000005310 0.000012486 0.000017844 0.000002419 -0.000003260 -0.000064572 0.000028956 -0.000048029 0.000008997 -0.000007216 0.000043222 0.000039093 0.000051794 -0.000052647 0.000032583 -0.000036768 0.000001629 -0.000017795 0.000011412 -0.000013377 -0.000004330 -0.000012124 -0.000007946 -0.000002767 0.000003193 -0.000004447 -0.000007222 -0.000014145 0.000019573 -0.000022681 0.000013680 -0.000005552 0.000008457 -0.000004011 -0.000009661 0.000000399 -0.000001518 -0.000008232 -0.000024204 0.000006175 -0.000007506 -0.000010812 -0.000010346 -0.000000229 0.000051206 0.000006241 0.000036067 -0.000020010 0.000014394 0.000011885 0.000018032 -0.000001128 168.06059999999997 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000024749 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.06059999999997 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9467.inp" -scrdir="/scratch/" chk=000024749-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 000024749 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 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000145 0.000052 0.017559 0.005002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.033996e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 778.1209466990 144 336 144 48 48 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 0 168.06059999999997 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.697808 0.000000 2.632551 3.951786 0.000000 4.317077 2.696984 5.369690 0.000000 4.276806 5.309226 2.731388 7.430472 0.000000 4.344215 3.781778 6.354297 2.675483 7.848090 0.000000 1.465385 2.401685 2.403042 3.809018 3.832964 4.116168 0.000000 2.481737 1.460845 3.094581 2.427659 5.003937 3.574266 1.541702 0.000000 2.456886 3.028145 1.478121 4.971015 2.460134 5.603000 1.544497 2.543958 0.000000 2.890703 2.472544 4.335955 1.460655 6.365170 2.420741 2.596049 1.562758 3.941125 0.000000 3.136545 4.228062 2.449775 6.291197 1.481809 6.438732 2.570762 3.902997 1.539199 5.162562 0.000000 3.099810 3.196827 5.170526 2.443620 6.774365 1.259331 2.992648 2.604172 4.520409 1.524936 5.397754 0.000000 2.083040 2.511360 3.352668 4.079234 4.132261 3.761732 1.105972 2.158062 2.181314 2.933729 2.692289 2.811461 0.000000 2.878413 2.121446 2.736119 2.760259 5.037763 4.473505 2.187675 1.110492 2.686230 2.165335 4.201723 3.501324 3.075547 0.000000 3.390866 2.610011 2.128960 4.917092 2.835348 5.832170 2.179666 2.622692 1.108557 4.168322 2.189991 4.882669 2.657690 2.680215 0.000000 2.749564 3.397857 4.270269 2.125114 6.559895 3.093324 2.963322 2.177130 4.230873 1.109529 5.456303 2.125595 3.525528 2.369186 4.631533 0.000000 3.756005 4.188588 3.418521 6.464249 2.151537 6.369613 2.949138 4.198083 2.196587 5.428450 1.107067 5.477943 2.667425 4.689928 2.485513 5.908894 0.000000 2.792363 4.819675 2.769879 6.551318 2.059600 6.410515 2.746885 4.247590 2.185390 5.269847 1.102304 5.323856 2.822024 4.603183 3.102282 5.420806 1.805062 0.000000 1.001244 4.141226 1.988041 4.794617 3.960840 5.213646 1.973480 2.861495 2.383094 3.454061 3.120760 3.955627 2.838893 2.881726 3.360675 3.122800 3.972369 2.800950 0.000000 4.390460 0.997189 4.723804 2.123106 6.264408 3.644185 3.244682 1.976661 3.957475 2.467734 5.215261 3.301784 3.372538 2.441385 3.504736 3.428558 5.181036 5.784215 4.830819 0.000000 2.538755 3.744276 4.947920 3.457770 6.338929 2.077032 2.787362 2.979973 4.307895 2.257391 4.937564 1.109638 2.505308 3.876660 4.885748 2.548317 5.054863 4.664666 3.486415 4.089085 0.000000 3.401264 4.763131 0.996913 6.349922 2.119577 7.274617 3.222916 4.042418 1.998972 5.320986 2.397269 6.091840 4.039814 3.687806 2.544451 5.253056 3.430288 2.738015 2.707136 5.574249 5.792562 0.000000 4.832432 3.220834 6.177076 1.001610 8.080698 2.057818 4.362489 3.144797 5.641611 1.991782 6.845363 2.315248 4.408734 3.672199 5.608996 2.700688 6.904634 7.052565 5.445037 2.613303 3.420228 7.153439 0.000000 4.970340 5.334840 3.246404 7.664512 0.990441 8.208652 4.277720 5.277169 2.820004 6.736937 2.040989 7.205409 4.516189 5.289593 2.806094 7.042339 2.332120 2.875754 4.704437 6.264680 6.880215 2.665490 8.318623 0.000000 C6H12O6 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 0 168.06059999999997 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9201962 0.4296857 0.4114059 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= 4332 LenP2D= 14966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.37D-03 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 -686.092732355216 -686.169550137054 -0.076817781837 -686.271474569533 -0.101924432480 -685.697740930726 0.573733638807 -686.266580452934 -0.568839522208 -686.331769989681 -0.065189536746 -686.332076186960 -0.000306197280 -686.332203363507 -0.000127176547 -686.332209821748 -0.000006458241 -686.332335729447 -0.000125907699 -686.332335855084 -0.000000125637 -686.332335963262 -0.000000108178 -686.332336103701 -0.000000140439 -686.332336129294 -0.000000025593 -686.332336129915 -0.000000000621 -686.332336129962 -0.000000000047 -686.332336129950 0.000000000012 -686.332336130 17 6.833329273723e+02 -3.168653001454e+03 1.020866791253e+03 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=56033401. 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= 6.14D-15 1.33D-09 XBig12= 9.91D+01 3.58D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.14D-15 1.33D-09 XBig12= 4.37D+01 2.39D+00. 72 vectors produced by pass 2 Test12= 6.14D-15 1.33D-09 XBig12= 7.15D-02 2.45D-02. 72 vectors produced by pass 3 Test12= 6.14D-15 1.33D-09 XBig12= 2.43D-05 5.33D-04. 45 vectors produced by pass 4 Test12= 6.14D-15 1.33D-09 XBig12= 2.00D-09 5.50D-06. 3 vectors produced by pass 5 Test12= 6.14D-15 1.33D-09 XBig12= 2.82D-13 7.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 336 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.965 2.339 75.997 4.714 -0.627 73.613 154.276 5.020 125.167 19.435 -2.341 131.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT836.100S 2017-04-28T12:35:15.000+02:00 -18.79508 -18.79435 -18.78045 -18.77833 -18.76909 -18.76591 -10.00565 -9.97354 -9.97008 -9.96964 -9.96780 -9.96741 -0.99154 -0.97080 -0.95454 -0.94763 -0.92841 -0.92482 -0.72790 -0.70161 -0.64738 -0.58889 -0.56505 -0.52538 -0.49173 -0.48196 -0.47019 -0.46663 -0.45326 -0.43785 -0.42911 -0.42171 -0.38672 -0.37988 -0.37729 -0.35743 -0.35230 -0.31299 -0.31165 -0.30943 -0.29657 -0.29429 -0.26546 -0.25166 -0.24346 -0.24027 -0.23277 -0.22086 -0.09941 0.00054 0.01475 0.04637 0.07180 0.08183 0.09557 0.10182 0.10671 0.11016 0.11629 0.13028 0.13183 0.14115 0.14909 0.15130 0.15779 0.17004 0.18425 0.20152 0.22160 0.22647 0.24962 0.26951 0.27742 0.29642 0.31523 0.32995 0.34056 0.34639 0.35205 0.37132 0.39402 0.40717 0.42342 0.42816 0.43918 0.46171 0.47367 0.48771 0.50717 0.56210 0.59823 0.60638 0.61992 0.63478 0.65694 0.66780 0.70948 0.74319 0.75931 0.77029 0.79108 0.80186 0.81404 0.82839 0.84348 0.84640 0.86684 0.90080 0.92625 0.93113 0.94680 0.96038 0.96848 0.97457 0.98808 1.01455 1.03379 1.04557 1.08440 1.11301 1.13140 1.16214 1.19788 1.23069 1.26425 1.39992 1.57539 1.59563 1.64547 1.68814 1.73651 1.76190 22.37126 22.47300 22.52703 22.56323 22.60738 22.63274 41.44190 41.46349 41.48051 41.50193 41.51278 41.54003 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 O O O O C C C C C C H H H H H H H H H H H H -0.470808 -0.452175 -0.491033 -0.477808 -0.456561 -0.215288 -0.119108 -0.090553 -0.126490 -0.146945 -0.391143 -0.091908 0.240189 0.246456 0.248495 0.244114 0.216325 0.251320 0.369714 0.367960 0.243095 0.376943 0.369843 0.355366 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 O O O O C C C C C C -0.101095 -0.084215 -0.114090 -0.107965 -0.101195 -0.215288 0.121081 0.155903 0.122005 0.097169 0.076502 0.151187 0.00000 1.15574924e+00 2.90781008e-01 -2.37473327e-01 1.04965187e+02 2.33904587e+00 7.59966384e+01 4.71431893e+00 -6.26625000e-01 7.36134858e+01 -8.5513 -6.8711 -0.0011 -0.0009 -0.0007 15.3899 42.0787 58.8742 67.9560 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 42.0528 58.8239 67.9314 93.1152 117.7136 137.2816 194.1726 219.1949 271.7485 282.2793 297.2934 304.8796 320.9661 333.8712 423.5504 460.2169 500.9509 535.8028 572.3081 588.3477 626.3707 648.0801 690.8959 707.7349 799.4639 830.8492 911.3488 929.9440 941.0750 991.3628 1019.2117 1032.5582 1041.5985 1047.4383 1079.7458 1086.5967 1144.0995 1195.0433 1202.4926 1239.9302 1252.4287 1281.3314 1294.7577 1308.5696 1319.4904 1328.6878 1333.0311 1346.6822 1367.1076 1380.9177 1392.5615 1420.2633 1458.9510 1608.2356 2972.7228 2986.2037 2997.9929 3005.1712 3005.7185 3030.7122 3099.0699 3390.5826 3400.1806 3467.8008 3468.9096 3571.8899 6.7284 5.3405 6.6364 4.4060 6.7180 3.3626 6.2952 4.8240 3.9986 4.6214 5.3903 5.4410 3.1928 1.2477 5.5056 1.2709 2.3779 3.0804 1.1044 1.4347 1.2444 2.0989 3.6283 3.2702 4.1183 3.2202 2.6165 3.0452 3.6504 2.7764 1.9672 3.3214 3.4772 2.4414 2.7140 2.7225 1.2637 1.2801 1.1935 1.3487 1.1738 1.1932 1.2415 1.2414 1.2619 1.2536 1.2116 1.2343 1.2905 1.3522 1.4514 1.6453 1.0793 7.9962 1.0820 1.0842 1.0816 1.0817 1.0763 1.0859 1.1027 1.0643 1.0641 1.0649 1.0641 1.0665 0.0070 0.0109 0.0180 0.0225 0.0548 0.0373 0.1398 0.1366 0.1740 0.2170 0.2807 0.2980 0.1938 0.0819 0.5819 0.1586 0.3516 0.5210 0.2131 0.2926 0.2877 0.5194 1.0204 0.9651 1.5508 1.3097 1.2804 1.5516 1.9048 1.6077 1.2040 2.0864 2.2227 1.5782 1.8643 1.8939 0.9746 1.0771 1.0168 1.2217 1.0848 1.1542 1.2263 1.2524 1.2945 1.3040 1.2685 1.3188 1.4210 1.5193 1.6583 1.9554 1.3535 12.1852 5.6335 5.6966 5.7276 5.7556 5.7292 5.8765 6.2399 7.2086 7.2481 7.5450 7.5446 8.0170 2.1123 4.0121 2.8546 7.6123 3.8142 1.1686 16.0776 8.8698 9.0743 19.7438 22.9646 24.6983 34.5357 85.1702 10.1583 142.0251 33.4435 19.3994 56.9312 43.8486 261.5324 86.1940 10.3219 54.4091 25.6927 20.8131 21.5351 60.6103 92.0490 54.1948 23.7055 40.7988 37.6798 66.7559 26.8586 18.8863 45.3638 29.4544 12.4103 39.7995 9.2255 7.0049 90.9475 60.0682 21.3441 16.9846 18.9785 15.0540 60.0935 30.5923 34.6744 5.4584 6.7722 121.1375 16.2258 15.5787 18.9977 24.1711 35.6263 44.0001 14.3514 54.2719 69.8115 61.3555 28.0936 12.4293 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.06 -0.18 -0.08 -0.12 -0.19 -0.11 0.08 -0.02 0.09 0.00 0.24 0.07 0.04 0.24 -0.20 0.10 0.15 0.04 -0.02 -0.14 0.02 -0.04 -0.14 0.03 0.01 -0.06 0.07 -0.04 0.00 0.13 0.00 0.09 -0.08 0.04 -0.05 0.08 0.00 -0.16 0.05 0.02 -0.20 0.04 -0.02 -0.11 0.22 -0.14 -0.05 0.26 -0.03 0.07 0.10 0.01 0.12 -0.05 -0.04 -0.12 -0.01 -0.03 -0.12 -0.07 0.04 -0.26 -0.11 0.11 0.07 -0.03 0.05 0.36 0.14 0.02 0.23 0.08 0.01 0.20 0.02 -0.10 0.04 0.00 0.20 -0.07 0.02 -0.04 0.15 -0.02 0.05 -0.10 -0.02 0.18 -0.22 0.01 -0.09 0.09 -0.01 -0.09 0.05 -0.02 -0.04 -0.04 -0.02 -0.09 0.00 -0.01 -0.11 0.06 -0.05 0.04 -0.17 -0.01 -0.20 0.15 -0.04 -0.10 0.06 -0.08 -0.11 -0.20 -0.01 -0.23 -0.05 -0.07 -0.32 0.07 0.08 -0.04 0.26 0.06 0.12 0.17 0.07 -0.03 0.05 -0.10 0.00 -0.27 0.00 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