Gaussian 09 GINC-KIMIK2033 CBGUSER 000227180 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:10,8,6,5,4,9,7,3,2,1/rA:24OOCCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s1s6;s5;s2s8;s7;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10417.inp" -scrdir="/scratch/" chk=000227180.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000227180 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 1 1 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 1.0078250 1.0078250 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 1 1 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 R25 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 3 7 3 9 4 5 6 11 12 8 13 14 7 15 16 10 17 9 18 19 20 21 22 23 24 1.4401 1.4381 1.4398 1.435 1.5186 1.5181 1.5115 1.0966 1.0938 1.5105 1.0964 1.0938 1.5199 1.0967 1.0937 1.5165 1.0964 1.5139 1.0966 1.0931 1.0936 1.095 1.094 1.0952 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 3 1 1 1 2 2 4 3 3 3 6 6 11 3 3 3 8 8 13 4 4 4 7 7 15 1 1 1 6 6 10 5 5 5 9 9 18 2 2 2 8 8 20 7 7 7 22 22 23 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 9 2 4 5 4 5 5 6 11 12 11 12 12 8 13 14 13 14 14 7 15 16 15 16 16 6 10 17 10 17 17 9 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 108.572 108.5383 110.1089 106.0396 110.0805 110.0217 105.8821 114.7257 101.4599 110.9746 113.5787 109.3035 112.2476 109.0667 101.5366 110.9257 113.5806 109.2444 112.2591 109.0828 101.6886 109.8232 113.2952 111.1905 112.7335 108.0487 106.6458 109.7608 106.9726 113.4536 110.1071 109.6635 102.0978 109.9803 113.688 109.9837 112.9275 108.0664 107.1053 109.6927 107.6254 112.5295 111.181 108.5832 111.2665 110.3404 111.0171 108.7154 108.8095 106.5467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 7 7 7 3 3 3 9 9 9 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 7 7 7 3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 2 4 5 6 10 17 1 4 5 8 20 21 6 11 12 6 11 12 6 11 12 8 13 14 8 13 14 8 13 14 7 15 16 7 15 16 7 15 16 9 18 19 9 18 19 9 18 19 1 10 17 1 10 17 1 10 17 22 23 24 22 23 24 22 23 24 2 20 21 2 20 21 2 20 21 103.4921 -15.496 -140.1405 -9.6275 -132.9135 108.1736 101.6809 -141.7946 -17.2863 -7.1117 -129.5193 112.5204 34.1368 -81.9 154.7993 -84.9088 159.0544 35.7537 155.8517 39.8149 -83.4859 -84.5728 159.4382 36.1527 34.4132 -81.5758 155.1386 155.941 39.952 -83.3336 -38.4702 79.3664 -159.7174 78.7879 -163.3755 -42.4594 -160.0643 -42.2277 78.6884 -37.3475 79.3853 -159.2925 79.8691 -163.3981 -42.0759 -158.996 -42.2633 79.0589 30.6315 151.5873 -85.0845 -86.2161 34.7397 158.0679 152.269 -86.7752 36.5529 179.5336 -59.7029 58.1895 60.3473 -178.8892 -60.9968 -63.2237 57.5398 175.4321 28.4313 149.0524 -88.8917 -88.299 32.3221 154.378 150.8966 -88.4823 33.5736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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= 3916 NPrTT= 19558 LenC2= 3825 LenP2D= 13702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.02D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00514 0.00531 0.00718 0.00920 0.02947 0.03043 0.03252 0.03448 0.04255 0.04604 0.04850 0.05052 0.05355 0.05525 0.05569 0.05732 0.05806 0.05816 0.06055 0.06384 0.06802 0.06876 0.06990 0.07084 0.07629 0.07679 0.08045 0.09688 0.09918 0.11274 0.11481 0.12630 0.13772 0.14777 0.15923 0.16003 0.16167 0.19350 0.20825 0.22630 0.26710 0.27542 0.28554 0.30035 0.30118 0.30769 0.31144 0.33999 0.34051 0.34058 0.34081 0.34104 0.34169 0.34233 0.34288 0.34354 0.34374 0.34387 0.34395 0.34452 0.35259 0.35473 0.36049 0.38151 0.38871 RFO step: Lambda=-2.70328314D-08. 1 2 0.00058958 0.00000034 0.00000058 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.78142 2.83420 2.79467 2.81301 2.90283 2.90203 2.92654 2.08904 2.08069 2.92997 2.08913 2.08027 2.94088 2.08675 2.08471 2.89552 2.09472 2.93448 2.08424 2.08429 2.08736 2.09048 2.09190 2.08635 2.08603 1.90140 1.89511 1.93600 1.82498 1.88694 1.87970 1.82297 2.11267 1.78634 1.90594 1.94715 1.93794 1.97793 1.90549 1.78954 1.90643 1.94485 1.93660 1.97639 1.90702 1.81468 1.91287 1.97001 1.91596 1.95349 1.89556 1.84329 1.91590 1.83846 1.99828 1.93402 1.92532 1.80164 1.90921 1.96801 1.92694 1.95897 1.89756 1.86014 1.89952 1.86647 1.96368 1.96320 1.90680 1.92842 1.93347 1.91669 1.88994 1.90012 1.89442 1.53950 -0.48202 -2.75467 0.10129 -2.06135 2.14913 1.56018 -2.73566 -0.46871 0.08270 -2.03917 2.18610 0.66321 -1.39163 2.78366 -1.39715 2.83120 0.72330 2.79418 0.73934 -1.36856 -1.40023 2.82781 0.71915 0.66248 -1.39266 2.78186 2.78194 0.72680 -1.38186 -0.59263 1.45473 -2.71335 1.43928 -2.79656 -0.68145 -2.69181 -0.64446 1.47064 -0.60036 1.45115 -2.71829 1.43324 -2.79843 -0.68469 -2.69802 -0.64650 1.46724 0.31440 2.42421 -1.66790 -1.73081 0.37901 2.57008 2.44609 -1.72728 0.46379 -3.10582 -1.01136 1.08106 1.10814 -3.08059 -0.98817 -1.08748 1.00698 3.09940 0.32978 2.41036 -1.71030 -1.70925 0.37134 2.53386 2.45381 -1.74879 0.41373 0.00005 0.00001 -0.00004 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00020 0.00005 -0.00003 0.00018 -0.00008 -0.00009 -0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00000 -0.00006 -0.00008 -0.00011 0.00001 -0.00003 0.00003 0.00003 0.00005 0.00011 0.00006 -0.00003 -0.00001 -0.00002 -0.00010 0.00013 0.00002 -0.00001 -0.00003 -0.00006 -0.00004 0.00009 -0.00003 0.00004 0.00002 -0.00006 -0.00006 0.00003 -0.00010 0.00000 0.00007 -0.00003 0.00002 0.00013 0.00006 -0.00004 0.00002 -0.00007 -0.00009 0.00003 -0.00010 -0.00011 0.00000 0.00004 0.00012 0.00008 -0.00006 -0.00002 0.00002 0.00005 -0.00007 -0.00017 -0.00016 -0.00021 0.00043 0.00038 0.00041 -0.00056 -0.00059 -0.00049 0.00092 0.00095 0.00092 -0.00016 -0.00023 -0.00013 -0.00005 -0.00012 -0.00002 -0.00016 -0.00023 -0.00013 0.00000 -0.00004 0.00001 -0.00012 -0.00017 -0.00012 -0.00001 -0.00006 -0.00001 0.00039 0.00046 0.00038 0.00052 0.00058 0.00051 0.00037 0.00044 0.00036 0.00067 0.00079 0.00069 0.00075 0.00087 0.00077 0.00063 0.00075 0.00066 -0.00053 -0.00059 -0.00053 -0.00055 -0.00062 -0.00055 -0.00045 -0.00052 -0.00045 0.00019 0.00022 0.00008 0.00017 0.00021 0.00007 0.00013 0.00017 0.00003 -0.00099 -0.00108 -0.00089 -0.00114 -0.00124 -0.00104 -0.00099 -0.00109 -0.00089 0.00011 0.00000 -0.00014 0.00003 -0.00006 -0.00004 0.00002 0.00005 -0.00002 0.00001 0.00003 -0.00001 -0.00010 0.00004 0.00000 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00009 -0.00003 0.00000 0.00005 0.00002 -0.00011 0.00000 -0.00002 0.00002 0.00005 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00005 -0.00003 -0.00004 -0.00008 0.00011 -0.00009 0.00005 0.00003 -0.00002 0.00000 -0.00002 0.00004 0.00005 -0.00003 -0.00004 0.00005 0.00006 -0.00012 0.00005 0.00003 -0.00006 0.00000 -0.00004 -0.00005 -0.00002 0.00013 -0.00003 0.00007 -0.00006 0.00003 0.00000 0.00000 -0.00003 0.00042 0.00034 0.00050 -0.00054 -0.00059 -0.00055 -0.00036 -0.00032 -0.00041 0.00057 0.00062 0.00070 0.00001 -0.00005 -0.00002 -0.00011 -0.00016 -0.00013 -0.00010 -0.00015 -0.00012 -0.00003 -0.00010 -0.00007 0.00009 0.00002 0.00005 0.00009 0.00003 0.00006 -0.00035 -0.00028 -0.00028 -0.00034 -0.00028 -0.00028 -0.00036 -0.00029 -0.00029 0.00028 0.00039 0.00027 0.00032 0.00043 0.00031 0.00028 0.00040 0.00028 0.00051 0.00052 0.00048 0.00040 0.00041 0.00037 0.00037 0.00038 0.00034 0.00019 0.00019 0.00013 0.00016 0.00016 0.00010 0.00020 0.00020 0.00014 -0.00051 -0.00056 -0.00052 -0.00062 -0.00068 -0.00063 -0.00060 -0.00066 -0.00061 0.00031 0.00005 -0.00017 0.00021 -0.00014 -0.00012 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00007 0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00005 -0.00002 0.00002 0.00001 -0.00004 -0.00012 -0.00001 -0.00003 -0.00003 0.00008 0.00005 -0.00006 0.00012 0.00004 -0.00001 0.00004 -0.00005 -0.00012 0.00013 0.00004 0.00000 0.00002 -0.00009 -0.00008 0.00002 0.00008 -0.00005 0.00007 -0.00003 -0.00008 0.00004 -0.00012 0.00003 0.00012 -0.00006 -0.00002 0.00018 0.00012 -0.00016 0.00007 -0.00004 -0.00015 0.00003 -0.00014 -0.00016 -0.00002 0.00017 0.00009 0.00015 -0.00013 0.00001 0.00002 0.00005 -0.00010 0.00025 0.00017 0.00029 -0.00011 -0.00021 -0.00014 -0.00092 -0.00091 -0.00090 0.00149 0.00157 0.00162 -0.00015 -0.00028 -0.00015 -0.00016 -0.00029 -0.00016 -0.00026 -0.00039 -0.00026 -0.00003 -0.00014 -0.00006 -0.00004 -0.00014 -0.00007 0.00008 -0.00003 0.00005 0.00005 0.00018 0.00010 0.00018 0.00031 0.00023 0.00002 0.00015 0.00007 0.00094 0.00118 0.00096 0.00106 0.00130 0.00108 0.00091 0.00115 0.00093 -0.00001 -0.00007 -0.00004 -0.00015 -0.00021 -0.00018 -0.00008 -0.00013 -0.00011 0.00037 0.00041 0.00021 0.00033 0.00037 0.00017 0.00033 0.00037 0.00017 -0.00149 -0.00165 -0.00141 -0.00176 -0.00192 -0.00168 -0.00159 -0.00175 -0.00151 2.78173 2.83425 2.79450 2.81322 2.90270 2.90191 2.92654 2.08905 2.08070 2.92999 2.08913 2.08027 2.94081 2.08677 2.08472 2.89550 2.09473 2.93451 2.08425 2.08430 2.08734 2.09043 2.09188 2.08637 2.08603 1.90137 1.89499 1.93599 1.82495 1.88691 1.87978 1.82302 2.11261 1.78646 1.90598 1.94713 1.93799 1.97788 1.90537 1.78967 1.90646 1.94485 1.93662 1.97630 1.90694 1.81470 1.91295 1.96996 1.91603 1.95347 1.89548 1.84332 1.91578 1.83849 1.99840 1.93396 1.92530 1.80183 1.90933 1.96785 1.92701 1.95893 1.89741 1.86018 1.89938 1.86631 1.96366 1.96337 1.90690 1.92856 1.93334 1.91670 1.88996 1.90017 1.89432 1.53975 -0.48185 -2.75439 0.10118 -2.06156 2.14899 1.55927 -2.73657 -0.46961 0.08419 -2.03760 2.18772 0.66306 -1.39191 2.78351 -1.39731 2.83092 0.72315 2.79392 0.73895 -1.36882 -1.40026 2.82767 0.71908 0.66245 -1.39280 2.78180 2.78202 0.72677 -1.38182 -0.59258 1.45490 -2.71326 1.43945 -2.79625 -0.68123 -2.69180 -0.64431 1.47071 -0.59942 1.45233 -2.71733 1.43430 -2.79713 -0.68361 -2.69710 -0.64535 1.46817 0.31439 2.42414 -1.66795 -1.73096 0.37880 2.56990 2.44602 -1.72741 0.46368 -3.10545 -1.01096 1.08127 1.10847 -3.08022 -0.98800 -1.08715 1.00735 3.09957 0.32828 2.40871 -1.71171 -1.71101 0.36942 2.53218 2.45222 -1.75054 0.41222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.003279 0.000590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.904729e-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 R25 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 3 7 3 9 4 5 6 11 12 8 13 14 7 15 16 10 17 9 18 19 20 21 22 23 24 1.4719 1.4998 1.4789 1.4886 1.5361 1.5357 1.5487 1.1055 1.1011 1.5505 1.1055 1.1008 1.5562 1.1043 1.1032 1.5322 1.1085 1.5529 1.1029 1.103 1.1046 1.1062 1.107 1.104 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 3 1 1 1 2 2 4 3 3 3 6 6 11 3 3 3 8 8 13 4 4 4 7 7 15 1 1 1 6 6 10 5 5 5 9 9 18 2 2 2 8 8 20 7 7 7 22 22 23 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 9 2 4 5 4 5 5 6 11 12 11 12 12 8 13 14 13 14 14 7 15 16 15 16 16 6 10 17 10 17 17 9 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 108.9422 108.5817 110.9245 104.5636 108.1137 107.6989 104.4485 121.0471 102.3497 109.2023 111.5634 111.036 113.3272 109.1766 102.533 109.2302 111.4318 110.9589 113.2387 109.2643 103.9736 109.5994 112.8731 109.7767 111.927 108.6074 105.6126 109.7729 105.3359 114.4928 110.8112 110.3129 103.2266 109.3896 112.7586 110.4053 112.2405 108.7224 106.5783 108.8343 106.9411 112.5107 112.4831 109.2519 110.4901 110.7798 109.8183 108.2858 108.8691 108.542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 7 7 7 3 3 3 9 9 9 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 6 6 6 17 17 17 5 5 5 18 18 18 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 7 7 7 3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 2 4 5 6 10 17 1 4 5 8 20 21 6 11 12 6 11 12 6 11 12 8 13 14 8 13 14 8 13 14 7 15 16 7 15 16 7 15 16 9 18 19 9 18 19 9 18 19 1 10 17 1 10 17 1 10 17 22 23 24 22 23 24 22 23 24 2 20 21 2 20 21 2 20 88.2069 -27.618 -157.8312 5.8034 -118.1064 123.1361 89.392 -156.742 -26.8552 4.7383 -116.8361 125.2543 37.9991 -79.7345 159.4919 -80.0505 162.2159 41.4423 160.0946 42.3611 -78.4125 -80.2274 162.0218 41.2042 37.9575 -79.7934 159.389 159.3935 41.6426 -79.175 -33.9549 83.3497 -155.4638 82.4645 -160.2308 -39.0443 -154.2295 -36.9248 84.2617 -34.3984 83.1448 -155.7466 82.1183 -160.3385 -39.2299 -154.585 -37.0418 84.0668 18.0136 138.8971 -95.5639 -99.1678 21.7156 147.2547 140.1508 -98.9657 26.5734 -177.9504 -57.9469 61.94 63.4917 -176.5048 -56.6179 -62.3078 57.6957 177.5825 18.8947 138.1035 -97.9931 -97.9327 21.276 145.1795 140.5928 -100.1985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:10,8,6,5,4,9,7,3,2,1/rA:24OOCCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s1s6;s5;s2s8;s7;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360602 0.000000 1.440087 1.439760 0.000000 2.364003 2.424094 1.518605 0.000000 2.424848 2.360930 1.518149 2.557259 0.000000 2.372823 3.002246 2.345849 1.511531 3.721005 0.000000 1.438064 3.205162 2.336889 2.350668 3.567717 1.519887 0.000000 2.999819 2.372627 2.346002 3.721639 1.510529 4.681351 4.369333 0.000000 3.184707 1.435034 2.333671 3.574175 2.352078 4.367608 4.355254 1.513940 0.000000 2.417076 3.950608 3.515484 3.694846 4.801396 2.538576 1.516453 5.278183 5.065572 0.000000 2.810038 3.353395 2.168168 1.096617 2.695131 2.140839 2.729159 4.109308 4.307987 4.211634 0.000000 3.312515 2.575227 2.198049 1.093798 3.050711 2.175554 3.325953 4.082505 3.668554 4.525271 1.783992 0.000000 3.354438 2.803260 2.167027 2.694891 1.096449 4.109180 4.301318 2.139082 2.741621 5.623963 2.709543 2.843131 0.000000 2.578352 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74891 -18.74712 -9.98406 -9.93483 -9.92754 -9.88947 -9.88874 -9.88811 -9.88489 -9.87024 -0.97964 -0.92433 -0.72422 -0.71967 -0.69669 -0.63499 -0.56900 -0.54480 -0.52754 -0.49192 -0.46271 -0.44811 -0.41683 -0.41184 -0.38216 -0.37961 -0.37187 -0.35833 -0.34125 -0.31987 -0.31251 -0.30340 -0.29410 -0.29301 -0.28789 -0.26809 -0.26028 -0.21478 -0.19035 0.07451 0.08681 0.09956 0.10721 0.11185 0.11831 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2.219104 6.179121 5.029370 4.914088 2.470378 2.767723 6.005959 6.744953 6.095105 1.792742 0.000000 3.456166 2.120762 3.122008 4.453262 3.323180 4.824943 4.461441 2.223708 1.104585 4.479169 5.272076 4.669956 3.915685 4.152411 4.610725 5.927997 5.394017 2.390605 2.860056 0.000000 4.156157 2.097451 3.163167 4.233187 3.030494 5.054321 5.176246 2.224623 1.106233 5.574305 5.003597 4.072791 3.081179 4.073039 4.845004 6.099973 6.103979 3.069186 2.429868 1.802679 0.000000 3.447208 4.564422 4.363044 4.291410 5.759457 2.889439 2.181895 6.138906 5.638273 1.106986 4.861867 5.013351 6.520885 5.974824 2.825106 3.146300 2.542623 5.918730 7.240025 5.486857 6.510796 0.000000 2.724404 4.257001 3.989720 4.508153 5.089066 3.548210 2.183352 5.182239 4.930109 1.104050 5.021648 5.383077 6.046914 5.186441 3.696580 4.131360 2.515852 4.692453 6.258403 4.620076 5.952276 1.792003 0.000000 2.741948 3.154259 3.407967 3.807063 4.753024 2.824318 2.170994 4.798257 4.055740 1.103877 4.644247 4.396261 5.523374 5.212263 2.467225 3.616760 3.092958 4.645116 5.866711 3.777403 4.901081 1.798431 1.792369 0.000000 2.3514778 1.0200845 0.9244638 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 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 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= 3916 NPrTT= 19558 LenC2= 3828 LenP2D= 13671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.10D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.846783613865 -462.921036770536 -0.074253156671 -463.073715435568 -0.152678665032 -463.076794691503 -0.003079255936 -463.079772023466 -0.002977331962 -463.079781792300 -0.000009768835 -463.079786016793 -0.000004224492 -463.079895554298 -0.000109537505 -463.079895730332 -0.000000176035 -463.079895724257 0.000000006075 -463.079895771962 -0.000000047705 -463.079895773837 -0.000000001874 -463.079895773866 -0.000000000030 -463.079895773870 -0.000000000004 -463.079895774 14 4.616332428835e+02 -2.275251317944e+03 7.535622042841e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 983040000 MDV= 948885819 LenX= 948885819 LenY= 948868994 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53148977e-01 5.81375082e-01 -3.51066337e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015364123 -0.014147243 -0.008188876 -0.017068039 0.003554651 0.015331908 0.006348322 0.021783531 -0.012369145 -0.003491305 0.011106808 0.005151231 0.006175425 0.001223884 -0.010031653 -0.010637546 0.006898152 0.007265715 -0.029578777 -0.006884375 0.004734601 0.012168774 -0.014456959 -0.008270903 0.021992015 -0.009287733 0.012448152 -0.000229602 -0.008201092 -0.001572845 0.003164712 0.002332647 -0.006062015 0.006204458 0.001551302 0.001519225 -0.000632059 0.007295588 0.001132688 -0.005010484 0.001577221 -0.003169231 -0.000419178 -0.003571003 0.004664580 -0.005542197 0.002831858 -0.001342665 -0.005573841 0.003447963 -0.008497504 -0.001481766 -0.004428887 -0.002657430 0.006362018 0.000620826 -0.000794662 0.000253326 -0.006186860 0.004212734 0.007834561 0.004780657 0.004760075 -0.007139480 0.002140248 0.000477139 -0.001928282 -0.004998794 -0.004473643 0.002864823 0.001017609 0.005732524 0.029578777 0.008456704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -463.092362410568 -463.092371131394 -0.000008720826 -463.092371142021 -0.000000010627 -463.092371154343 -0.000000012322 -463.092371155893 -0.000000001550 -463.092371156052 -0.000000000159 -463.092371156058 -0.000000000006 -463.092371156065 -0.000000000007 -463.092371156 8 4.607952382500e+02 -2.257101891064e+03 7.451481068665e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 983040000 MDV= 948885819 LenX= 948885819 LenY= 948868994 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748327 -18.746417 -9.986225 -9.940555 -9.932835 -9.896067 -9.895850 -9.895412 -9.892818 -9.875578 -0.950460 -0.894902 -0.712671 -0.704489 -0.685814 -0.629675 -0.569642 -0.533381 -0.522363 -0.484688 -0.447431 -0.433936 -0.411710 -0.399683 -0.382013 -0.366113 -0.363048 -0.352481 -0.340534 -0.318771 -0.309243 -0.301013 -0.294495 -0.290503 -0.287992 -0.267583 -0.256600 -0.213088 -0.188935 0.060458 0.074850 0.091911 0.099989 0.110583 0.110774 0.118513 0.123603 0.129159 0.139067 0.147342 0.149689 0.154065 0.162015 0.176709 0.185467 0.192072 0.199153 0.206891 0.214490 0.220539 0.237755 0.245785 0.252767 0.260828 0.270286 0.277682 0.283878 0.311301 0.324505 0.329986 0.340656 0.345357 0.354329 0.363398 0.375174 0.397416 0.408813 0.418049 0.424897 0.432168 0.452815 0.470354 0.478914 0.488836 0.526489 0.542065 0.581147 0.669071 0.708724 0.843448 0.854173 0.875019 0.893149 0.915254 0.937457 0.943161 0.966545 0.975540 0.995564 1.009820 1.034711 1.051279 1.083552 1.095198 1.105667 1.118258 1.126322 1.135394 1.172152 1.203387 1.205422 1.254783 1.273560 1.362527 1.378531 1.438426 1.766584 1.892077 22.427018 22.520279 22.559531 22.604473 22.607552 22.652986 22.669745 22.676696 41.581496 41.624842 29.116923 29.116601 15.961390 15.960532 15.959475 15.956337 15.957192 15.956010 15.957008 15.956394 2.259459 2.541144 1.526001 1.670006 1.502074 1.493550 1.481331 1.419018 1.508883 1.669548 1.056473 1.288735 1.047926 1.237794 1.242751 1.158782 1.372945 1.182572 1.269815 1.176134 1.261309 1.284137 1.431014 1.404520 1.365088 1.905966 2.143173 2.207198 2.392410 1.610960 1.791721 1.464999 1.274737 1.362440 1.142780 1.745784 1.124984 1.247500 1.403898 1.435383 1.656520 1.174219 1.211444 1.018967 1.283938 1.001852 1.237330 1.175679 1.401690 1.103278 1.302948 1.437223 1.392186 1.876568 1.621745 1.523680 1.395698 1.454018 1.715165 1.732155 1.780602 2.155450 1.775308 1.937960 1.931198 1.707003 1.436428 2.100591 2.315811 2.565675 2.949959 1.908200 1.746487 2.174091 1.785900 1.780775 1.842175 2.069920 2.277816 2.687994 2.816076 2.842262 2.938883 2.850853 2.996045 3.012820 2.975790 2.990540 2.992746 2.960269 2.601556 2.810075 2.762900 2.600716 2.589659 2.670887 2.718888 2.737461 2.692049 2.633449 2.762513 3.074309 2.833251 2.925521 2.937223 2.890605 5.370005 5.465830 57.411102 57.414800 57.415771 57.405634 57.394845 57.383663 57.371815 57.377828 105.840961 105.843361 4.607952382500D+02 PT972.500S Mon Jan 8 04:58:43 2018 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 H H H H H H H H H H H H H H -0.253522 -0.238962 0.370071 -0.539722 -0.530522 -0.500435 0.012146 -0.495355 -0.307059 -0.721213 0.223622 0.251736 0.222161 0.253100 0.240156 0.236667 0.203943 0.247163 0.237209 0.220774 0.196457 0.208056 0.228118 0.235411 0.00000 -9.89607 -9.89585 -9.89541 -9.89282 -9.87558 -0.95046 -0.89490 -0.71267 -0.70449 -0.68581 -0.62967 -0.56964 -0.53338 -0.52236 -0.48469 -0.44743 -0.43394 -0.41171 -0.39968 -0.38201 -0.36611 -0.36305 -0.35248 -0.34053 -0.31877 -0.30924 -0.30101 -0.29450 -0.29050 -0.28799 -0.26758 -0.25660 -0.21309 -0.18894 0.06046 0.07485 0.09191 0.09999 0.11058 0.11077 0.11851 0.12360 0.12916 0.13907 0.14734 0.14969 0.15406 0.16201 0.17671 0.18547 0.19207 0.19915 0.20689 0.21449 0.22054 0.23775 0.24578 0.25277 0.26083 0.27029 0.27768 0.28388 0.31130 0.32450 0.32999 0.34066 0.34536 0.35433 0.36340 0.37517 0.39742 0.40881 0.41805 0.42490 0.43217 0.45282 0.47035 0.47891 0.48884 0.52649 0.54207 0.58115 0.66907 0.70872 0.84345 0.85417 0.87502 0.89315 0.91525 0.93746 0.94316 0.96654 0.97554 0.99556 1.00982 1.03471 1.05128 1.08355 1.09520 1.10567 1.11826 1.12632 1.13539 1.17215 1.20339 1.20542 1.25478 1.27356 1.36253 1.37853 1.43843 1.76658 1.89208 22.42702 22.52028 22.55953 22.60447 22.60755 22.65299 22.66975 22.67670 41.58150 41.62484 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 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13243 0.85927 0.94553 0.93195 0.95650 1.19303 1.25134 0.18416 0.40488 0.43161 1.13243 0.85928 0.94679 0.91918 1.08970 1.22234 1.08816 0.29137 0.40125 0.33080 1.17468 0.81386 0.76916 0.42710 0.87351 0.80643 0.74493 -0.07554 0.04818 0.01616 1.17427 0.81418 0.72707 0.63834 0.85599 0.88967 0.93073 0.09935 0.14172 0.24819 1.17427 0.81418 0.72699 0.64008 0.86139 0.89338 0.92149 0.11318 0.14384 0.23088 1.17429 0.81421 0.72636 0.62909 0.88014 0.86812 0.91695 0.16949 0.12789 0.17520 1.17452 0.81404 0.74869 0.53025 0.72230 0.88445 0.91345 0.01490 0.04326 0.14054 1.17429 0.81425 0.72681 0.62152 0.91581 0.89261 0.85574 0.23328 0.15317 0.09368 1.17445 0.81417 0.74701 0.60457 0.76433 0.89960 0.90712 0.09168 0.17090 0.11232 1.17426 0.81433 0.72989 0.67799 0.91339 0.88723 0.91149 0.20903 0.16736 0.22076 0.51260 0.26764 0.51148 0.24792 0.51252 0.26796 0.51138 0.24544 0.51241 0.25113 0.51454 0.26069 0.51964 0.27436 0.51334 0.24002 0.51413 0.25860 0.51682 0.26831 0.51703 0.28028 0.50875 0.28738 0.51001 0.26297 0.50811 0.25368 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 H H H H H H H H H H H H H H -0.290709 -0.281294 0.401514 -0.519515 -0.519663 -0.481744 0.013600 -0.481154 -0.286143 -0.705722 0.219758 0.240597 0.219514 0.243176 0.236458 0.224773 0.205993 0.246636 0.227266 0.214870 0.202690 0.203870 0.227018 0.238210 0.00000 1.20573670e-01 3.84497829e-01 -2.06999389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3065 0.9773 -0.5261 1.1515 -53.1040 -59.3793 -63.8048 -1.4606 -0.1707 -1.9400 5.6587 -0.6166 -5.0421 -1.4606 -0.1707 -1.9400 8.9873 -5.5051 3.4444 3.2554 -3.2621 2.5050 2.4746 -1.3075 2.6580 -1.0228 -1175.2207 -443.0461 -290.2663 3.0431 32.9053 5.9315 18.4798 19.7668 12.9960 -277.1236 -247.7394 -120.6007 4.4638 11.2451 -0.5509 0 -463.0923712 4.147E-9 2.075E-5 4.2071334,-0.458447,-3.7486864,-1.0859007,-0.1268855,-1.442374 C01 [X(C8H14O2)] 0.1205737 0.3844978 -0.2069994 @ -0.000017416 -0.000057137 -0.000011557 -0.000031989 0.000049263 -0.000026839 0.000050139 0.000034725 0.000059109 0.000027388 -0.000033329 -0.000012425 -0.000030584 -0.000004318 0.000006763 0.000000694 -0.000026718 -0.000033619 -0.000014863 0.000030328 0.000034485 -0.000029791 -0.000002075 0.000022001 0.000055203 -0.000023581 -0.000018442 -0.000014626 0.000027409 -0.000003391 0.000002671 0.000002772 -0.000015249 -0.000004206 0.000010767 -0.000016499 0.000006312 -0.000001878 -0.000014875 0.000004999 -0.000010889 -0.000002102 -0.000000587 0.000010163 0.000005280 0.000002110 0.000005961 0.000003720 -0.000005827 0.000004090 -0.000000689 0.000014844 -0.000014839 -0.000001890 -0.000000904 -0.000002773 -0.000006450 -0.000011573 0.000007984 0.000002090 -0.000011321 -0.000003569 0.000004546 0.000003584 -0.000000945 0.000007178 0.000005981 -0.000000951 0.000010529 -0.000000237 -0.000000460 0.000008329 128.08440000000002 AuxInfo=1/0/N:10,8,6,5,4,9,7,3,2,1/rA:24OOCCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s1s6;s5;s2s8;s7;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000227180 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,8,6,5,4,9,7,3,2,1/rA:24OOCCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s1s6;s5;s2s8;s7;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10997.inp" -scrdir="/scratch/" chk=000227180-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 000227180 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 1 1 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 1.0078250 1.0078250 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 1 1 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| 0.000400 0.000086 0.067970 0.016446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.265574e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 588.0661996798 128 296 128 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 128.08440000000002 AuxInfo=1/0/N:10,8,6,5,4,9,7,3,2,1/rA:24OOCCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s1s6;s5;s2s8;s7;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.430679 0.000000 1.471861 1.478873 0.000000 2.379720 2.434745 1.536114 0.000000 2.435200 2.383008 1.535688 2.674182 0.000000 2.434670 2.984164 2.403243 1.548657 3.851602 0.000000 1.499794 3.159493 2.418455 2.446261 3.729956 1.556247 0.000000 2.992777 2.438512 2.407426 3.853649 1.550476 4.769002 4.410222 0.000000 3.159841 1.488583 2.409551 3.712679 2.432511 4.393753 4.262781 1.552859 0.000000 2.480318 3.686834 3.483993 3.733933 4.806903 2.597468 1.532243 5.078462 4.640537 0.000000 2.782309 3.375663 2.167661 1.105470 2.834864 2.202149 2.885284 4.263396 4.473657 4.357865 0.000000 3.339278 2.566030 2.194360 1.101056 3.115542 2.227350 3.409500 4.200242 3.835725 4.523298 1.798341 0.000000 3.373701 2.785352 2.167686 2.831165 1.105521 4.257615 4.488500 2.202817 2.866799 5.639333 2.902603 2.914886 0.000000 2.566821 3.342146 2.192166 3.119180 1.100832 4.203215 3.858862 2.227710 3.398040 5.045759 2.923129 3.762412 1.799178 0.000000 3.014939 2.839493 2.832683 2.182893 4.348236 1.104260 2.191854 5.018047 4.296227 2.629003 3.087119 2.443181 4.700541 4.905298 0.000000 3.321021 4.057787 3.373052 2.223393 4.709748 1.103184 2.218362 5.770360 5.475172 3.195968 2.471002 2.770313 5.026396 4.919874 1.792712 0.000000 2.087458 4.140805 3.140729 3.005863 4.218682 2.208262 1.108476 5.051768 5.163586 2.180760 3.053215 4.049944 4.982580 4.062639 3.060101 2.409025 0.000000 2.848075 3.015099 2.831844 4.348790 2.180799 5.018096 4.311400 1.102931 2.195933 4.820178 4.704652 4.901431 3.084928 2.439816 5.327605 6.007291 4.848297 0.000000 4.064963 3.326379 3.376386 4.709487 2.223423 5.768607 5.491344 1.102960 2.219103 6.179120 5.029370 4.914089 2.470379 2.767723 6.005959 6.744954 6.095105 1.792742 0.000000 3.456165 2.120761 3.122007 4.453262 3.323180 4.824943 4.461441 2.223707 1.104584 4.479169 5.272075 4.669956 3.915685 4.152410 4.610726 5.927997 5.394017 2.390605 2.860055 0.000000 4.156156 2.097451 3.163167 4.233187 3.030494 5.054320 5.176246 2.224623 1.106233 5.574305 5.003597 4.072791 3.081179 4.073038 4.845004 6.099973 6.103979 3.069186 2.429868 1.802678 0.000000 3.447208 4.564421 4.363044 4.291409 5.759457 2.889438 2.181894 6.138905 5.638273 1.106986 4.861867 5.013350 6.520885 5.974824 2.825106 3.146300 2.542623 5.918729 7.240024 5.486857 6.510795 0.000000 2.724405 4.257001 3.989720 4.508153 5.089066 3.548210 2.183353 5.182239 4.930109 1.104050 5.021649 5.383077 6.046916 5.186442 3.696581 4.131360 2.515852 4.692453 6.258403 4.620077 5.952276 1.792003 0.000000 2.741949 3.154259 3.407968 3.807063 4.753024 2.824318 2.170995 4.798257 4.055741 1.103877 4.644248 4.396262 5.523375 5.212264 2.467225 3.616760 3.092959 4.645117 5.866711 3.777403 4.901081 1.798431 1.792369 0.000000 C8H14O2 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 0 128.08440000000002 AuxInfo=1/0/N:10,8,6,5,4,9,7,3,2,1/rA:24OOCCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s1s6;s5;s2s8;s7;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.3514781 1.0200846 0.9244639 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= 3916 NPrTT= 19558 LenC2= 3828 LenP2D= 13671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.10D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.878784479692 -462.942209702410 -0.063425222717 -463.083305833723 -0.141096131313 -463.088728629438 -0.005422795715 -463.092135553873 -0.003406924435 -463.092150299628 -0.000014745756 -463.092158061502 -0.000007761874 -463.092313821996 -0.000155760494 -463.092314262279 -0.000000440283 -463.092314210848 0.000000051431 -463.092314328399 -0.000000117552 -463.092314333507 -0.000000005108 -463.092314333649 -0.000000000141 -463.092314333645 0.000000000004 -463.092314333651 -0.000000000006 -463.092314334 15 4.607955230910e+02 -2.257102504519e+03 7.451484674148e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35180658. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 7.93D+01 2.25D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 1.06D+01 3.80D-01. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 3.86D-02 2.02D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 1.02D-05 2.92D-04. 32 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 3.75D-10 1.63D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 8.70D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 323 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.246 -0.810 84.757 1.004 -0.954 76.964 144.370 -2.148 129.483 3.523 0.002 132.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT770.900S Mon Jan 8 05:02:09 2018 -18.74833 -18.74639 -9.98621 -9.94055 -9.93283 -9.89605 -9.89584 -9.89541 -9.89282 -9.87557 -0.95045 -0.89489 -0.71267 -0.70449 -0.68581 -0.62967 -0.56964 -0.53337 -0.52236 -0.48468 -0.44743 -0.43392 -0.41171 -0.39968 -0.38201 -0.36611 -0.36304 -0.35248 -0.34053 -0.31877 -0.30924 -0.30101 -0.29449 -0.29050 -0.28799 -0.26758 -0.25659 -0.21308 -0.18893 0.06048 0.07486 0.09193 0.10000 0.11059 0.11079 0.11853 0.12361 0.12917 0.13907 0.14735 0.14970 0.15407 0.16202 0.17672 0.18547 0.19208 0.19916 0.20690 0.21449 0.22054 0.23776 0.24579 0.25278 0.26084 0.27031 0.27769 0.28389 0.31131 0.32452 0.33000 0.34067 0.34538 0.35433 0.36341 0.37522 0.39743 0.40885 0.41807 0.42491 0.43218 0.45282 0.47038 0.47892 0.48888 0.52652 0.54208 0.58119 0.66910 0.70877 0.84345 0.85418 0.87503 0.89318 0.91526 0.93746 0.94317 0.96655 0.97555 0.99556 1.00983 1.03471 1.05128 1.08355 1.09520 1.10566 1.11826 1.12633 1.13541 1.17214 1.20339 1.20543 1.25479 1.27357 1.36253 1.37855 1.43843 1.76660 1.89213 22.42703 22.52029 22.55954 22.60448 22.60756 22.65299 22.66976 22.67670 41.58150 41.62486 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 H H H H H H H H H H H H H H -0.290868 -0.281400 0.401721 -0.519620 -0.519369 -0.481949 0.013820 -0.481316 -0.285884 -0.705643 0.219738 0.240612 0.219457 0.243099 0.236492 0.224792 0.205929 0.246635 0.227258 0.214822 0.202653 0.203861 0.226991 0.238173 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.290868 -0.281400 0.401721 -0.059270 -0.056813 -0.020666 0.219748 -0.007423 0.131591 -0.036619 0.00000 1.20445040e-01 4.18815115e-01 -1.24119846e-01 1.02245554e+02 -8.10029325e-01 8.47566905e+01 1.00448697e+00 -9.53860312e-01 7.69643803e+01 -28.5502 -11.2240 0.0005 0.0005 0.0006 16.9283 44.8816 78.8447 126.3463 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 44.5710 78.7635 126.3256 134.1744 225.3720 256.2030 324.0193 386.8901 409.6533 438.3877 485.7458 594.9518 619.2689 676.8456 732.7082 756.7611 809.1672 842.1189 857.7788 890.4786 904.2617 912.2981 959.0431 966.7914 992.2018 1007.2245 1032.0250 1051.1654 1107.2488 1122.7233 1129.8386 1144.1661 1162.5263 1193.9893 1202.8134 1213.8350 1230.2322 1289.8134 1300.0801 1309.9853 1315.7930 1331.3257 1338.9636 1346.3371 1382.1889 1449.4644 1452.0220 1458.9746 1469.7811 1470.5131 1478.2736 1491.3314 2979.6179 2984.9274 2994.8757 3013.9368 3017.2158 3019.3788 3028.2720 3053.3497 3076.8276 3081.9528 3091.8742 3098.2174 3102.3532 3107.5165 2.9382 3.0622 2.5488 2.1792 1.0955 2.0249 2.4461 4.1237 2.3782 2.7544 4.4785 2.3985 2.1875 3.4993 5.6251 5.0757 2.4900 1.6605 2.1862 1.7265 2.0440 3.0258 2.1699 1.3975 2.1417 2.3439 2.5612 2.1424 1.7205 2.3573 2.1534 1.2109 1.6538 1.4131 1.5004 1.5597 1.4189 1.3511 1.2649 1.2833 1.2544 1.6032 1.6566 1.5521 1.2491 1.1017 1.0893 1.0519 1.0898 1.0871 1.0576 1.0910 1.0442 1.0778 1.0580 1.0614 1.0616 1.0645 1.0629 1.1067 1.0978 1.1034 1.1034 1.1011 1.1027 1.1032 0.0034 0.0112 0.0240 0.0231 0.0328 0.0783 0.1513 0.3637 0.2351 0.3119 0.6226 0.5002 0.4943 0.9445 1.7793 1.7126 0.9606 0.6938 0.9477 0.8066 0.9847 1.4838 1.1759 0.7696 1.2422 1.4010 1.6072 1.3947 1.2427 1.7507 1.6196 0.9340 1.3168 1.1869 1.2790 1.3540 1.2653 1.3243 1.2597 1.2975 1.2796 1.6742 1.7498 1.6576 1.4060 1.3638 1.3531 1.3192 1.3871 1.3850 1.3616 1.4296 5.4620 5.6580 5.5911 5.6806 5.6941 5.7177 5.7431 6.0792 6.1230 6.1751 6.2148 6.2275 6.2529 6.2769 1.4072 7.4969 1.6517 1.9602 0.2806 1.4339 4.4573 3.7167 0.3394 0.4811 4.6150 2.8864 0.4701 8.4426 12.7026 73.1827 44.1910 7.2210 30.8212 3.9801 12.6671 22.2992 79.1712 30.4551 30.7516 45.5120 2.0429 56.5192 16.0774 24.6805 9.7541 11.3871 1.1938 2.3757 2.5849 13.5188 23.5936 0.7615 0.6829 3.0289 4.6894 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