Gaussian 09 GINC-KIMIK2032 CBGUSER 000138379 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:24O1O1CCC3C3CCCCCCHHHHHHHHHHHH/rB:;;;s1s3s4;s2s3s4;s3;s3;s4;s4;s7s8;s9s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27488.inp" -scrdir="/scratch/" chk=000138379.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 000138379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 3 4 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 5 6 5 6 7 8 5 6 9 10 11 13 14 11 15 16 12 17 18 12 19 20 21 22 23 24 1.2139 1.2138 1.5404 1.5428 1.5323 1.5323 1.5402 1.5427 1.5324 1.5324 1.5417 1.0935 1.0958 1.5416 1.0958 1.0935 1.5415 1.0958 1.0935 1.5416 1.0935 1.0958 1.0928 1.096 1.0961 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 5 5 5 6 6 7 5 5 5 6 6 9 1 1 3 2 2 3 3 3 3 11 11 13 3 3 3 11 11 15 4 4 4 12 12 17 4 4 4 12 12 19 7 7 7 8 8 21 9 9 9 10 10 23 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 6 7 8 7 8 8 6 9 10 9 10 10 3 4 4 3 4 4 11 13 14 13 14 14 11 15 16 15 16 16 12 17 18 17 18 18 12 19 20 19 20 20 8 21 22 21 22 22 10 23 24 23 24 24 86.9011 121.1924 121.2006 121.1714 121.1734 89.0005 86.9113 121.2019 121.2039 121.1718 121.1736 88.9794 133.4018 133.4073 93.191 133.504 133.4993 92.9967 87.6685 116.2174 114.0022 114.9473 113.9434 108.9435 87.6702 113.9996 116.2183 113.944 114.9505 108.9408 87.6646 114.0013 116.2113 113.9523 114.9518 108.9415 87.6603 116.2157 114.0009 114.9554 113.9469 108.9426 88.3175 115.6955 113.5164 115.6998 113.5165 109.0203 88.3126 113.5243 115.6981 113.5181 115.7015 109.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 7 7 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 6 6 9 9 10 10 5 5 9 9 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 4 1 4 1 4 2 4 2 4 2 4 11 13 14 11 13 14 11 13 14 11 15 16 11 15 16 11 15 16 1 3 1 3 1 3 2 3 2 3 2 3 12 17 18 12 17 18 12 17 18 12 19 20 12 19 20 12 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 24 -179.9926 -0.0447 55.035 -125.0171 -55.0148 124.9331 -179.96 0.0446 -54.9695 125.0352 55.0387 -124.9566 -146.8777 96.347 -31.6328 106.1209 -10.6543 -138.6342 -20.357 -137.1323 94.8878 146.8715 31.6256 -96.3486 -106.1188 138.6353 10.6611 20.3575 -94.8884 137.1374 179.9926 0.0447 -55.0241 125.0281 55.0062 -124.9417 179.96 -0.0446 54.9506 -125.0541 -55.0274 124.968 146.924 31.6713 -96.299 -106.052 138.6952 10.7249 20.4107 -94.842 137.1877 -146.9206 96.2997 -31.676 106.0523 -10.7275 -138.7032 -20.4089 -137.1887 94.8356 20.2338 138.0943 -94.7625 138.184 -103.9556 23.1877 -95.0664 22.794 149.9372 -20.234 -138.0905 94.7623 95.0642 -22.7924 -149.9395 -138.1866 103.9568 -23.1904 -20.2889 94.7082 -138.1493 95.0099 -149.993 -22.8505 -138.2312 -23.234 103.9085 20.2892 -94.7138 138.1464 138.2349 23.232 -103.9078 -95.0063 149.9907 22.8509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4656 NPrTT= 23724 LenC2= 4470 LenP2D= 15853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.27D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00232 0.00336 0.00807 0.02201 0.02267 0.02345 0.02351 0.02427 0.03287 0.03622 0.03804 0.04382 0.04752 0.04756 0.04761 0.04841 0.04848 0.05153 0.05172 0.05388 0.05769 0.06116 0.06191 0.06352 0.06363 0.06571 0.06771 0.06955 0.07649 0.07706 0.07744 0.08389 0.08666 0.09800 0.10409 0.12433 0.20007 0.22324 0.22971 0.25000 0.25000 0.25959 0.26375 0.26422 0.27038 0.27433 0.28259 0.28276 0.28308 0.28386 0.28835 0.33886 0.34121 0.34137 0.34148 0.34149 0.34153 0.34408 0.34411 0.34415 0.34471 0.34484 0.36673 0.87073 0.98143 RFO step: Lambda=-7.65235740D-07. 1 2 3 0.00165201 0.00000191 0.00000000 0.00000163 0.00000062 0.00000062 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 R26 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 A51 A52 A53 A54 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.35674 2.35677 2.91737 2.92704 2.98420 2.98422 2.91738 2.92705 2.98419 2.98422 2.95666 2.08221 2.08585 2.95666 2.08585 2.08220 2.95666 2.08585 2.08221 2.95667 2.08220 2.08585 2.08094 2.08294 2.08294 2.08094 1.50942 2.15121 2.15108 2.09385 2.09395 1.53365 1.50941 2.15125 2.15110 2.09383 2.09391 1.53365 2.32374 2.32375 1.63570 2.32727 2.32726 1.62866 1.56603 2.01387 1.92399 2.04865 1.97135 1.91686 1.56602 1.92400 2.01385 1.97135 2.04864 1.91687 1.56601 1.92397 2.01389 1.97133 2.04867 1.91687 1.56600 2.01388 1.92399 2.04866 1.97133 1.91687 1.55168 2.03891 1.95345 2.03891 1.95346 1.90688 1.55167 1.95343 2.03894 1.95344 2.03893 1.90689 3.13925 -0.00021 0.97627 -2.16319 -0.98086 2.16287 3.14016 0.00021 -0.93028 2.21295 0.92752 -2.21243 -2.50856 1.67240 -0.51112 1.90599 -0.19624 -2.37975 -0.25401 -2.35623 1.74344 2.50866 0.51121 -1.67231 -1.90590 2.37983 0.19631 0.25401 -1.74345 2.35621 -3.13925 0.00021 -0.97628 2.16318 0.98091 -2.16281 -3.14016 -0.00021 0.93023 -2.21300 -0.92752 2.21243 2.50871 0.51130 -1.67223 -1.90583 2.37994 0.19642 0.25411 -1.74331 2.35635 -2.50883 1.67212 -0.51141 1.90576 -0.19647 -2.38001 -0.25411 -2.35634 1.74331 0.25629 2.34611 -1.72045 2.32812 -1.86525 0.35138 -1.69740 0.39241 2.60904 -0.25629 -2.34610 1.72044 1.69742 -0.39239 -2.60903 -2.32810 1.86528 -0.35136 -0.25640 1.72031 -2.34623 1.69727 -2.60921 -0.39256 -2.32825 -0.35154 1.86510 0.25639 -1.72030 2.34623 2.32822 0.35153 -1.86513 -1.69729 2.60920 0.39255 -0.00005 -0.00002 0.00011 0.00007 -0.00003 -0.00003 0.00011 0.00007 -0.00003 -0.00003 0.00006 -0.00005 0.00008 0.00005 0.00007 -0.00005 0.00006 0.00008 -0.00005 0.00005 -0.00005 0.00007 -0.00005 0.00005 0.00005 -0.00005 -0.00005 -0.00004 0.00000 0.00006 0.00003 0.00001 -0.00004 -0.00004 0.00000 0.00006 0.00003 0.00001 -0.00002 -0.00002 0.00003 -0.00003 -0.00003 0.00006 0.00000 -0.00002 0.00006 -0.00005 0.00003 -0.00002 0.00001 0.00006 -0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00006 -0.00002 0.00003 -0.00005 -0.00002 0.00001 -0.00002 0.00006 -0.00003 0.00001 -0.00002 -0.00005 -0.00001 0.00004 0.00000 0.00004 -0.00001 -0.00005 0.00004 -0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00006 0.00005 0.00002 -0.00005 0.00001 -0.00001 -0.00001 0.00005 0.00004 -0.00006 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00005 -0.00007 0.00006 0.00004 0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00006 -0.00005 -0.00002 0.00005 0.00001 -0.00001 0.00001 -0.00004 -0.00005 0.00006 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00007 0.00005 -0.00006 -0.00002 -0.00004 0.00006 0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00005 -0.00005 -0.00006 -0.00002 -0.00003 0.00001 0.00005 0.00004 -0.00003 0.00001 0.00000 -0.00006 -0.00003 -0.00002 0.00002 0.00005 0.00006 -0.00003 0.00000 0.00001 0.00006 0.00003 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00004 -0.00005 -0.00005 -0.00003 -0.00014 -0.00009 0.00002 0.00001 -0.00014 -0.00009 0.00002 0.00001 -0.00015 -0.00008 -0.00004 -0.00015 -0.00004 -0.00008 -0.00015 -0.00004 -0.00008 -0.00015 -0.00008 -0.00004 -0.00006 -0.00005 -0.00005 -0.00006 -0.00003 -0.00003 0.00006 0.00015 0.00003 -0.00014 -0.00003 -0.00003 0.00006 0.00015 0.00003 -0.00014 -0.00003 -0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00012 -0.00004 0.00027 -0.00016 0.00002 0.00003 -0.00012 0.00025 -0.00002 0.00002 -0.00016 0.00004 -0.00012 0.00027 -0.00004 0.00002 -0.00016 0.00003 -0.00012 -0.00002 0.00025 -0.00016 0.00002 0.00004 -0.00003 -0.00012 0.00012 -0.00012 0.00012 0.00004 -0.00004 0.00012 -0.00012 0.00011 -0.00012 0.00004 0.00181 0.00030 0.00165 0.00014 0.00184 0.00033 0.00194 -0.00029 0.00193 -0.00030 0.00188 -0.00036 -0.00073 -0.00047 -0.00071 -0.00079 -0.00053 -0.00077 -0.00078 -0.00052 -0.00076 0.00066 0.00064 0.00040 0.00068 0.00067 0.00042 0.00078 0.00077 0.00052 -0.00181 -0.00030 -0.00165 -0.00014 -0.00184 -0.00032 -0.00194 0.00029 -0.00193 0.00030 -0.00187 0.00036 0.00074 0.00072 0.00048 0.00080 0.00078 0.00054 0.00079 0.00077 0.00053 -0.00067 -0.00041 -0.00066 -0.00069 -0.00043 -0.00068 -0.00079 -0.00053 -0.00078 0.00080 0.00061 0.00067 0.00064 0.00045 0.00051 0.00056 0.00037 0.00043 -0.00080 -0.00061 -0.00067 -0.00058 -0.00039 -0.00045 -0.00066 -0.00046 -0.00053 -0.00081 -0.00068 -0.00062 -0.00057 -0.00044 -0.00038 -0.00065 -0.00052 -0.00046 0.00081 0.00068 0.00062 0.00067 0.00054 0.00047 0.00059 0.00046 0.00040 -0.00016 -0.00020 0.00050 0.00024 -0.00021 -0.00020 0.00050 0.00024 -0.00020 -0.00019 0.00033 0.00007 0.00010 0.00032 0.00009 0.00007 0.00033 0.00010 0.00007 0.00032 0.00007 0.00009 0.00006 0.00011 0.00011 0.00006 -0.00017 -0.00062 -0.00061 0.00057 0.00056 0.00032 -0.00017 -0.00064 -0.00062 0.00058 0.00058 0.00032 -0.00004 -0.00004 0.00008 -0.00013 -0.00013 0.00026 0.00021 -0.00025 0.00065 -0.00050 0.00037 -0.00031 0.00021 0.00066 -0.00024 0.00036 -0.00050 -0.00032 0.00022 0.00066 -0.00026 0.00038 -0.00051 -0.00031 0.00022 -0.00025 0.00067 -0.00051 0.00037 -0.00032 -0.00002 -0.00021 0.00045 -0.00021 0.00044 -0.00033 -0.00002 0.00046 -0.00021 0.00045 -0.00022 -0.00033 0.00047 -0.00012 0.00012 -0.00048 0.00083 0.00023 -0.00024 0.00012 -0.00091 -0.00054 0.00041 0.00078 0.00219 0.00272 0.00278 0.00245 0.00297 0.00304 0.00136 0.00189 0.00195 -0.00220 -0.00279 -0.00273 -0.00245 -0.00304 -0.00297 -0.00136 -0.00194 -0.00188 -0.00047 0.00012 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-0.00179 -0.00161 -0.00177 -0.00247 -0.00228 2.35653 2.35654 2.91774 2.92720 2.98402 2.98404 2.91774 2.92721 2.98400 2.98404 2.95684 2.08220 2.08590 2.95684 2.08590 2.08220 2.95684 2.08591 2.08220 2.95684 2.08220 2.08590 2.08094 2.08300 2.08300 2.08094 1.50922 2.15055 2.15053 2.09457 2.09455 1.53383 1.50921 2.15058 2.15054 2.09456 2.09452 1.53383 2.32368 2.32368 1.63582 2.32713 2.32712 1.62893 1.56612 2.01358 1.92491 2.04798 1.97174 1.91659 1.56611 1.92491 2.01359 1.97174 2.04797 1.91659 1.56611 1.92490 2.01360 1.97173 2.04799 1.91659 1.56610 2.01361 1.92491 2.04799 1.97172 1.91659 1.55163 2.03858 1.95402 2.03858 1.95402 1.90660 1.55162 1.95401 2.03860 1.95401 2.03859 1.90660 3.14153 -0.00003 0.97804 -2.16353 -0.97819 2.16342 -3.14133 0.00003 -0.92926 2.21211 0.92981 -2.21201 -2.50710 1.67465 -0.50904 1.90765 -0.19379 -2.37748 -0.25343 -2.35486 1.74463 2.50712 0.50907 -1.67464 -1.90767 2.37746 0.19376 0.25343 -1.74462 2.35486 -3.14153 0.00003 -0.97804 2.16353 0.97823 -2.16339 3.14133 -0.00003 0.92922 -2.21214 -0.92981 2.21201 2.50719 0.50915 -1.67455 -1.90755 2.37760 0.19390 0.25349 -1.74455 2.35494 -2.50722 1.67452 -0.50919 1.90759 -0.19385 -2.37757 -0.25349 -2.35493 1.74454 0.25568 2.34499 -1.72173 2.32704 -1.86683 0.34963 -1.69913 0.39018 2.60664 -0.25568 -2.34499 1.72174 1.69914 -0.39018 -2.60664 -2.32705 1.86682 -0.34964 -0.25574 1.72165 -2.34506 1.69906 -2.60674 -0.39027 -2.32712 -0.34973 1.86674 0.25574 -1.72165 2.34507 2.32712 0.34973 -1.86673 -1.69906 2.60673 0.39027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000039 0.008034 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.406453e-06 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 R26 1 2 3 3 3 3 4 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 5 6 5 6 7 8 5 6 9 10 11 13 14 11 15 16 12 17 18 12 19 20 21 22 23 24 1.2471 1.2472 1.5438 1.5489 1.5792 1.5792 1.5438 1.5489 1.5792 1.5792 1.5646 1.1019 1.1038 1.5646 1.1038 1.1019 1.5646 1.1038 1.1019 1.5646 1.1019 1.1038 1.1012 1.1022 1.1022 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 5 6 6 7 5 5 5 6 6 9 1 1 3 2 2 3 3 3 3 11 11 13 3 3 3 11 11 15 4 4 4 12 12 17 4 4 4 12 12 19 7 7 7 8 8 21 9 9 9 10 10 23 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 6 7 8 7 8 8 6 9 10 9 10 10 3 4 4 3 4 4 11 13 14 13 14 14 11 15 16 15 16 16 12 17 18 17 18 18 12 19 20 19 20 20 8 21 22 21 22 22 10 23 24 23 24 24 86.4834 123.2551 123.2481 119.9687 119.9748 87.8715 86.4831 123.2577 123.2491 119.9676 119.9723 87.8714 133.1406 133.1409 93.7184 133.3425 133.3423 93.3151 89.7267 115.3861 110.2363 117.3788 112.9499 109.8282 89.7262 110.2374 115.3852 112.9503 117.3785 109.8284 89.7257 110.2356 115.3876 112.9486 117.38 109.8283 89.7249 115.3868 110.2365 117.3798 112.9491 109.8285 88.9049 116.8211 111.9247 116.821 111.9252 109.2564 88.9043 111.9232 116.8224 111.9239 116.8223 109.257 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 7 7 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 6 6 9 9 10 10 5 5 9 9 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 4 1 4 1 4 2 4 2 4 2 4 11 13 14 11 13 14 11 13 14 11 15 16 11 15 16 11 15 16 1 3 1 3 1 3 2 3 2 3 2 3 12 17 18 12 17 18 12 17 18 12 19 20 12 19 20 12 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 179.8659 -0.0118 55.936 -123.9418 -56.1992 123.9231 -180.0822 0.0118 -53.3011 126.7929 53.1431 -126.7629 -143.7302 95.8212 -29.2848 109.2051 -11.2435 -136.3495 -14.5535 -135.0021 99.8918 143.7358 29.2901 -95.8165 -109.1999 136.3544 11.2478 14.5535 -99.8922 135.0012 -179.8659 0.0118 -55.9365 123.9412 56.2021 -123.9201 180.0822 -0.0118 53.2985 -126.7955 -53.1429 126.7631 143.7386 29.2952 -95.8116 -109.1958 136.3608 11.254 14.5593 -99.8841 135.0091 -143.7455 95.8056 -29.3017 109.1919 -11.2571 -136.3643 -14.5593 -135.0082 99.8845 14.6846 134.4219 -98.5744 133.3916 -106.8711 20.1326 -97.2538 22.4836 149.4873 -14.6845 -134.4219 98.574 97.2549 -22.4825 -149.4866 -133.3901 106.8725 -20.1316 -14.6904 98.5666 -134.4292 97.2466 -149.4965 -22.4922 -133.3989 -20.1419 106.8624 14.6903 -98.5661 134.4291 133.3973 20.141 -106.8638 -97.2475 149.4962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:24O1O1CCC3C3CCCCCCHHHHHHHHHHHH/rB:;;;s1s3s4;s2s3s4;s3;s3;s4;s4;s7s8;s9s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.548100 0.000000 2.532977 2.536111 0.000000 2.532839 2.535985 2.238100 0.000000 1.213900 3.334200 1.540388 1.540186 0.000000 3.334300 1.213800 1.542807 1.542719 2.120400 0.000000 3.347779 3.350723 1.532294 3.500185 2.676866 2.678699 0.000000 3.347820 3.351092 1.532282 3.499540 2.676963 2.678714 2.148000 0.000000 3.347836 3.350539 3.500409 1.532368 2.676880 2.678691 4.425200 4.917986 0.000000 3.347775 3.350942 3.499700 1.532355 2.676894 2.678704 4.917940 4.423100 2.147700 0.000000 4.241670 3.625282 2.128970 4.331938 3.556692 3.223209 1.541683 1.541649 5.524446 5.523217 0.000000 4.242010 3.623774 4.331541 2.128784 3.556603 3.222255 5.523782 5.522621 1.541452 1.541585 6.358900 0.000000 4.069548 3.241676 2.241486 3.770589 3.301301 2.842167 1.093538 3.076945 4.401581 5.256977 2.234900 5.577637 0.000000 3.133315 4.348682 2.216941 3.996531 2.863126 3.526727 1.095832 2.723662 4.802666 5.410307 2.224610 6.030445 1.781774 0.000000 3.133326 4.348994 2.216851 3.995697 2.863180 3.526667 2.723601 1.095772 5.410102 4.800207 2.224540 6.028942 3.784296 2.894500 0.000000 4.069511 3.242407 2.241420 3.769481 3.301367 2.842196 3.076906 1.093455 5.256232 4.398717 2.234842 5.575562 3.850900 3.784294 1.781627 0.000000 3.133608 4.348716 3.997145 2.216981 2.863397 3.526948 4.803248 5.410671 1.095813 2.722877 6.031359 2.224497 4.845401 4.941600 5.725301 5.882187 0.000000 4.069078 3.241757 3.770492 2.241461 3.300915 2.842180 4.401115 5.256826 1.093513 3.076939 5.578157 2.234726 4.107400 4.844128 5.882296 5.629114 1.781716 0.000000 4.069014 3.242594 3.769385 2.241496 3.300983 2.842287 5.256090 4.398278 3.076965 1.093507 5.576054 2.234885 5.629178 5.881771 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AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:24O1O1CCC3C3CCCCCCHHHHHHHHHHHH/rB:;;;s1s3s4;s2s3s4;s3;s3;s4;s4;s7s8;s9s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.613047 0.000000 2.563540 2.570269 0.000000 2.563544 2.570273 2.252960 0.000000 1.247133 3.365914 1.543808 1.543810 0.000000 3.365896 1.247151 1.548924 1.548930 2.118764 0.000000 3.445292 3.378047 1.579172 3.562107 2.747890 2.708625 0.000000 3.446500 3.377359 1.579182 3.561913 2.747808 2.708717 2.191428 0.000000 3.445342 3.378010 3.562114 1.579164 2.747919 2.708609 4.525096 5.027511 0.000000 3.446537 3.377311 3.561893 1.579179 2.747820 2.708686 5.027494 4.524422 2.191418 0.000000 4.318204 3.754851 2.217695 4.442173 3.635880 3.336269 1.564595 1.564599 5.674810 5.674413 0.000000 4.318320 3.754649 4.442116 2.217670 3.635919 3.336143 5.674749 5.674367 1.564597 1.564601 6.575587 0.000000 4.167644 3.239433 2.280311 3.817965 3.364139 2.855428 1.101856 3.110416 4.477502 5.339073 2.290774 5.710985 0.000000 3.175353 4.354543 2.217644 4.001733 2.879097 3.516055 1.103782 2.782671 4.848182 5.479631 2.238991 6.115431 1.804855 0.000000 3.177153 4.353823 2.217667 4.001510 2.879007 3.516160 2.782686 1.103783 5.479588 4.847422 2.238999 6.114959 3.840958 2.977494 0.000000 4.169401 3.238143 2.280308 3.817630 3.364012 2.855559 3.110403 1.101854 5.338836 4.476583 2.290772 5.710300 3.860753 3.840936 1.804857 0.000000 3.175448 4.354557 4.001822 2.217629 2.879173 3.516091 4.848294 5.479704 1.103783 2.782578 6.115552 2.238976 4.874170 4.925216 5.754845 5.936846 0.000000 4.167622 3.239464 3.817952 2.280321 3.364124 2.855445 4.477460 5.339085 1.101856 3.110459 5.711047 2.290788 4.162066 4.873974 5.936990 5.676605 1.804856 0.000000 4.169357 3.238152 3.817571 2.280324 3.363971 2.855550 5.338802 4.476523 3.110446 1.101854 5.710333 2.290789 5.676577 5.936764 4.872970 4.160850 3.840878 3.860892 0.000000 3.177222 4.353823 4.001562 2.217655 2.879058 3.516177 5.479620 4.847524 2.782593 1.103784 6.115057 2.238988 5.937021 5.754819 4.924310 4.873174 2.977269 3.840899 1.804858 0.000000 4.841750 4.855775 3.138550 5.391502 4.391082 4.398182 2.283714 2.283717 6.619255 6.618815 1.101188 7.569822 3.012752 2.522362 2.522369 3.012758 6.955202 6.676763 6.675977 6.954638 0.000000 5.196502 3.519968 2.810029 4.839336 4.342256 3.484708 2.225031 2.225041 6.010701 6.010312 1.102243 6.820530 2.507759 3.108201 3.108211 2.507764 6.602716 5.913175 5.912456 6.602238 1.796705 0.000000 5.196507 3.519566 4.839104 2.809913 4.342166 3.484413 6.010460 6.010085 2.225013 2.225026 6.820361 1.102243 5.912915 6.602430 6.601974 5.912224 3.108203 2.507776 2.507787 3.108218 7.873730 6.889656 0.000000 4.842021 4.855568 5.391530 3.138577 4.391231 4.398096 6.619278 6.618851 2.283730 2.283733 7.569888 1.101187 6.676776 6.955184 6.954642 6.676015 2.522385 3.012733 3.012740 2.522395 8.530051 7.873940 1.796712 0.000000 1.7187205 0.7022738 0.5942094 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 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= 4458 LenP2D= 15729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.32D-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 -537.641531376742 -537.728910544653 -0.087379167911 -537.823906832301 -0.094996287648 -537.152833842492 0.671072989808 -537.842923093599 -0.690089251107 -537.910446307688 -0.067523214089 -537.911248574069 -0.000802266381 -537.911280472126 -0.000031898057 -537.911280846757 -0.000000374631 -537.911533340273 -0.000252493516 -537.911533503173 -0.000000162900 -537.911533445597 0.000000057576 -537.911533561989 -0.000000116392 -537.911533565813 -0.000000003824 -537.911533566055 -0.000000000242 -537.911533566150 -0.000000000095 -537.911533566157 -0.000000000007 -537.911533566 17 5.361852829863e+02 -2.667797886620e+03 8.870769804494e+02 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. -1.58832085e-04 5.50522875e-02 1.21651492e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000004670 -0.048794260 -0.000040878 -0.000005572 0.048435528 -0.000031006 -0.023212703 -0.022728913 -0.000124589 0.023091589 -0.022777932 -0.000126537 0.000046157 0.048689895 0.000153083 0.000020500 -0.040833157 0.000087426 0.007809177 0.014949104 -0.017817959 0.007777508 0.014921156 0.017804840 -0.007687037 0.014972165 -0.017901034 -0.007726257 0.014950199 0.017887610 0.023981848 -0.006885298 -0.000004572 -0.024171785 -0.006843236 0.000055486 -0.003256692 0.001819218 -0.006331948 -0.000851908 -0.005641665 0.001863429 -0.000837612 -0.005678526 -0.001852278 -0.003269000 0.001856164 0.006370051 0.000842215 -0.005653489 0.001876527 0.003254894 0.001823695 -0.006354979 0.003259573 0.001826906 0.006350986 0.000846716 -0.005641467 -0.001878924 0.007445601 0.000106861 0.000009666 -0.002187580 0.003528726 -0.000001424 0.002214683 0.003456437 -0.000004598 -0.007388984 0.000141889 0.000011622 0.048794260 0.014453583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -537.924727446453 -537.924794927753 -0.000067481300 -537.924794661596 0.000000266157 -537.924795232455 -0.000000570859 -537.924929457715 -0.000134225259 -537.924929527911 -0.000000070196 -537.924929558174 -0.000000030263 -537.924929640446 -0.000000082272 -537.924929656413 -0.000000015967 -537.924929656500 -0.000000000087 -537.924929656535 -0.000000000035 -537.924929656553 -0.000000000018 -537.924929657 12 5.353798102958e+02 -2.642296319545e+03 8.748850445232e+02 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776348 -18.776176 -9.996288 -9.994679 -9.930390 -9.930389 -9.917095 -9.917089 -9.917084 -9.917078 -9.905770 -9.905766 -0.970730 -0.965966 -0.809732 -0.780381 -0.724068 -0.613731 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1.268214 1.296483 1.405615 1.454465 1.661003 1.689946 22.370484 22.483446 22.526298 22.544017 22.575510 22.599126 22.601051 22.672472 22.699723 22.732461 41.519638 41.526776 29.116712 29.116791 15.954483 15.954280 15.954781 15.954775 15.957329 15.957999 15.957368 15.958000 15.958134 15.958510 2.647809 2.732033 1.490115 1.344016 1.419463 1.363687 1.395001 1.479317 1.385652 1.953919 1.360222 1.153387 1.038615 1.165056 1.209296 1.220042 2.539357 1.282872 1.175018 1.012188 1.968632 1.720190 1.217919 1.443274 1.607500 1.307358 1.692834 1.277431 1.576412 1.369015 2.111384 2.231731 1.959920 2.199536 1.061887 1.448614 1.168805 1.069332 1.264719 1.168323 1.198042 1.188076 1.193186 1.020576 1.195130 1.431522 1.212249 1.560416 1.208009 1.503320 1.559859 1.517906 1.529342 1.251486 1.597518 1.356241 1.205057 1.355634 1.272362 1.878220 1.047842 1.589581 2.227030 1.233296 1.811963 2.321934 2.242214 2.240574 1.466330 0.912369 1.813657 1.603306 1.949959 1.717803 1.425739 1.703135 2.884025 1.917808 2.100551 3.431797 3.150927 1.928009 1.869048 1.862758 1.599221 3.219639 1.750892 2.018786 2.220265 2.136207 2.752864 2.678018 2.583633 2.652651 2.527795 2.926795 2.488662 3.024159 2.954411 3.132687 2.708803 3.125918 3.056388 2.834295 2.943220 2.565765 2.633686 2.513473 2.639037 2.540205 2.599239 2.989235 3.053694 2.591173 3.159086 2.894727 2.857494 2.918802 5.127731 5.127991 57.430373 57.401523 57.419020 57.410959 57.398571 57.401311 57.410509 57.370478 57.369768 57.377093 105.844333 105.842914 5.353798102958D+02 PT1035S 2017-07-12T15:36:35.000+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 C C C C C C C C C C H H H H H H H H H H H H -0.121261 -0.119435 0.206507 0.206323 -0.035583 0.004448 -0.547552 -0.547601 -0.547448 -0.547474 -0.464820 -0.464789 0.251626 0.250670 0.250714 0.251651 0.250697 0.251618 0.251616 0.250708 0.244240 0.240461 0.240471 0.244215 0.00000 -9.93039 -9.91710 -9.91709 -9.91708 -9.91708 -9.90577 -9.90577 -0.97073 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22.48345 22.52630 22.54402 22.57551 22.59913 22.60105 22.67247 22.69972 22.73246 41.51964 41.52678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77635 -18.77618 -9.99629 -9.99468 -9.93039 -9.93039 -9.91710 -9.91709 -9.91708 -9.91708 -9.90577 -9.90577 -0.97073 -0.96597 -0.80973 -0.78038 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13255 0.85912 0.98218 0.84913 1.33553 1.07501 0.95404 0.41868 0.19612 0.34206 1.13255 0.85911 0.98329 0.84341 1.33457 1.07353 0.95713 0.43004 0.19387 0.34281 1.17439 0.81377 0.73139 0.56927 0.88296 0.84602 0.85475 -0.06198 -0.01882 0.04808 1.17439 0.81377 0.73139 0.56927 0.88297 0.84602 0.85475 -0.06199 -0.01876 0.04808 1.17471 0.81366 0.79429 0.38322 0.92526 0.87143 0.63867 0.15285 0.08354 0.18893 1.17472 0.81369 0.79452 0.37038 0.92581 0.87025 0.63778 0.11237 0.08447 0.19525 1.17434 0.81419 0.73079 0.66162 0.81528 0.94117 0.87982 0.08176 0.25323 0.16198 1.17434 0.81419 0.73079 0.66161 0.81529 0.94116 0.87980 0.08178 0.25321 0.16196 1.17434 0.81419 0.73078 0.66163 0.81528 0.94117 0.87983 0.08176 0.25320 0.16199 1.17434 0.81419 0.73079 0.66161 0.81529 0.94116 0.87981 0.08178 0.25318 0.16197 1.17431 0.81431 0.72936 0.61514 0.89452 0.93041 0.82227 0.19076 0.18318 0.08513 1.17431 0.81431 0.72936 0.61514 0.89452 0.93041 0.82226 0.19079 0.18316 0.08512 0.51411 0.23622 0.51034 0.24579 0.51034 0.24582 0.51411 0.23621 0.51034 0.24579 0.51411 0.23622 0.51411 0.23621 0.51034 0.24583 0.51651 0.24480 0.51289 0.25503 0.51289 0.25503 0.51651 0.24480 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.144408 -0.150307 0.160143 0.160106 -0.026558 0.020749 -0.514174 -0.514129 -0.514166 -0.514117 -0.439377 -0.439390 0.249667 0.243874 0.243832 0.249680 0.243869 0.249667 0.249679 0.243828 0.238686 0.232076 0.232080 0.238690 0.00000 1.58865101e-05 4.29457567e-02 7.46146933e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.1092 0.0019 0.1092 -61.0883 -86.4486 -66.9178 0.0009 -0.0001 -0.0132 10.3966 -14.9637 4.5671 0.0009 -0.0001 -0.0132 -0.0025 4.1625 -0.0471 -0.0012 -3.5771 -0.0125 -0.0008 0.4346 -0.0036 0.0001 -1783.2901 -661.2909 -308.2865 0.0003 0.0040 0.0037 -0.1846 0.0045 -0.1082 -384.2946 -361.3789 -134.9048 -0.0446 0.0014 -0.0008 0 -537.9249297 8.823E-9 1.308E-4 7.7296269,-11.1251413,3.3955144,0.00067,-0.000041,-0.0098008 C01 [X(C10H12O2)] 0.0000159 0.0429458 0.0007461 @ -0.000000027 0.000047096 0.000073001 0.000000083 -0.000020445 -0.000060540 0.000327422 0.000429298 0.000002526 -0.000323030 0.000432802 0.000003189 -0.000001212 -0.000159028 -0.000204390 -0.000000486 -0.000113082 0.000189956 -0.000169504 -0.000256145 0.000058055 -0.000175487 -0.000199319 -0.000059713 0.000167393 -0.000258331 0.000058207 0.000173266 -0.000201394 -0.000060101 0.000099877 0.000177318 0.000001641 -0.000098322 0.000178843 0.000001727 0.000036337 -0.000009233 0.000051331 0.000058146 -0.000028198 -0.000109365 0.000053759 -0.000028093 0.000103087 0.000041641 -0.000007287 -0.000047693 -0.000057774 -0.000028254 -0.000109953 -0.000036067 -0.000008882 0.000051869 -0.000041468 -0.000006858 -0.000048361 -0.000053676 -0.000028023 0.000103494 -0.000062461 -0.000002774 -0.000000672 0.000048728 0.000046490 0.000001556 -0.000049713 0.000046571 0.000001793 0.000062574 -0.000003071 -0.000000645 152.1058 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:24O1O1CCC3C3CCCCCCHHHHHHHHHHHH/rB:;;;s1s3s4;s2s3s4;s3;s3;s4;s4;s7s8;s9s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000138379 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:24O1O1CCC3C3CCCCCCHHHHHHHHHHHH/rB:;;;s1s3s4;s2s3s4;s3;s3;s4;s4;s7s8;s9s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28036.inp" -scrdir="/scratch/" chk=000138379-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 000138379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000432 0.000131 0.021940 0.006699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.515257e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 694.1065473114 144 336 144 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:24O1O1CCC3C3CCCCCCHHHHHHHHHHHH/rB:;;;s1s3s4;s2s3s4;s3;s3;s4;s4;s7s8;s9s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.613047 0.000000 2.563540 2.570270 0.000000 2.563544 2.570273 2.252960 0.000000 1.247133 3.365915 1.543808 1.543811 0.000000 3.365895 1.247152 1.548924 1.548930 2.118764 0.000000 3.445291 3.378048 1.579172 3.562107 2.747890 2.708625 0.000000 3.446499 3.377359 1.579182 3.561912 2.747807 2.708716 2.191428 0.000000 3.445342 3.378010 3.562114 1.579163 2.747919 2.708609 4.525096 5.027510 0.000000 3.446537 3.377311 3.561892 1.579178 2.747820 2.708685 5.027493 4.524421 2.191418 0.000000 4.318204 3.754852 2.217695 4.442174 3.635880 3.336269 1.564596 1.564600 5.674811 5.674413 0.000000 4.318321 3.754650 4.442116 2.217670 3.635919 3.336144 5.674750 5.674367 1.564597 1.564602 6.575588 0.000000 4.167643 3.239434 2.280310 3.817965 3.364139 2.855428 1.101855 3.110415 4.477502 5.339072 2.290774 5.710986 0.000000 3.175352 4.354543 2.217643 4.001733 2.879096 3.516054 1.103782 2.782670 4.848181 5.479629 2.238991 6.115431 1.804854 0.000000 3.177152 4.353823 2.217667 4.001510 2.879006 3.516159 2.782687 1.103783 5.479588 4.847421 2.238999 6.114959 3.840957 2.977494 0.000000 4.169400 3.238144 2.280308 3.817629 3.364012 2.855559 3.110403 1.101854 5.338836 4.476582 2.290772 5.710300 3.860753 3.840936 1.804856 0.000000 3.175448 4.354558 4.001822 2.217629 2.879174 3.516091 4.848295 5.479704 1.103784 2.782578 6.115553 2.238977 4.874170 4.925216 5.754845 5.936846 0.000000 4.167622 3.239464 3.817952 2.280321 3.364125 2.855446 4.477460 5.339085 1.101856 3.110459 5.711047 2.290789 4.162066 4.873973 5.936990 5.676605 1.804857 0.000000 4.169357 3.238152 3.817570 2.280323 3.363971 2.855549 5.338802 4.476522 3.110446 1.101854 5.710332 2.290789 5.676577 5.936763 4.872969 4.160850 3.840878 3.860892 0.000000 3.177223 4.353823 4.001563 2.217655 2.879058 3.516177 5.479620 4.847524 2.782592 1.103784 6.115057 2.238987 5.937021 5.754819 4.924310 4.873174 2.977269 3.840899 1.804858 0.000000 4.841749 4.855775 3.138550 5.391502 4.391081 4.398181 2.283714 2.283717 6.619254 6.618814 1.101187 7.569822 3.012752 2.522362 2.522368 3.012757 6.955202 6.676763 6.675976 6.954638 0.000000 5.196502 3.519968 2.810028 4.839337 4.342255 3.484708 2.225030 2.225041 6.010701 6.010311 1.102243 6.820530 2.507759 3.108200 3.108211 2.507764 6.602716 5.913175 5.912456 6.602238 1.796705 0.000000 5.196507 3.519566 4.839104 2.809912 4.342167 3.484413 6.010460 6.010084 2.225013 2.225026 6.820361 1.102243 5.912915 6.602429 6.601973 5.912224 3.108204 2.507776 2.507787 3.108218 7.873730 6.889656 0.000000 4.842021 4.855568 5.391530 3.138577 4.391232 4.398096 6.619278 6.618850 2.283730 2.283733 7.569888 1.101187 6.676776 6.955184 6.954642 6.676015 2.522385 3.012733 3.012740 2.522394 8.530050 7.873940 1.796712 0.000000 C10H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,11.1,12.1/rA:24O1O1CCC3C3CCCCCCHHHHHHHHHHHH/rB:;;;s1s3s4;s2s3s4;s3;s3;s4;s4;s7s8;s9s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7187206 0.7022738 0.5942094 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= 4458 LenP2D= 15729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.32D-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 -537.667088797286 -537.742451173745 -0.075362376459 -537.827090188062 -0.084639014317 -537.239123486242 0.587966701820 -537.875104791657 -0.635981305415 -537.920822736365 -0.045717944708 -537.924596200394 -0.003773464029 -537.924792162114 -0.000195961720 -537.924795063479 -0.000002901365 -537.924929354597 -0.000134291118 -537.924928583275 0.000000771323 -537.924929635827 -0.000001052552 -537.924929636264 -0.000000000437 -537.924929643999 -0.000000007735 -537.924929645379 -0.000000001380 -537.924929645494 -0.000000000115 -537.924929645500 -0.000000000006 -537.924929645 17 5.353798122170e+02 -2.642296345713e+03 8.748850565386e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033394. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 1.38D+02 5.95D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 6.71D+01 1.91D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 1.29D-01 5.92D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 1.01D-04 1.67D-03. 47 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 1.17D-08 1.37D-05. 8 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 2.17D-12 2.63D-07. 1 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 1.11D-15 7.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 344 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.001 0.000 99.500 0.000 -0.007 85.584 184.589 -0.002 204.183 0.000 -0.017 137.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT918.500S 2017-07-12T15:40:44.000+02:00 -18.77635 -18.77618 -9.99629 -9.99468 -9.93039 -9.93039 -9.91710 -9.91709 -9.91708 -9.91708 -9.90577 -9.90577 -0.97073 -0.96597 -0.80973 -0.78038 -0.72407 -0.61373 -0.60971 -0.59812 -0.54739 -0.50773 -0.49324 -0.46090 -0.45570 -0.43313 -0.42210 -0.40857 -0.40085 -0.38192 -0.36751 -0.35852 -0.34750 -0.33583 -0.33447 -0.32235 -0.31057 -0.30359 -0.30165 -0.29990 -0.28294 -0.28258 -0.21636 -0.19759 -0.10676 -0.06241 0.04259 0.05542 0.07354 0.07908 0.08118 0.09374 0.09461 0.10125 0.13053 0.14148 0.15125 0.16095 0.16592 0.17377 0.17486 0.17634 0.20175 0.20410 0.20735 0.21079 0.21857 0.22486 0.23814 0.24078 0.24803 0.25563 0.26835 0.27988 0.28195 0.30865 0.30876 0.31208 0.31622 0.32384 0.35305 0.36389 0.36476 0.37690 0.38537 0.39691 0.41486 0.42256 0.42384 0.44536 0.45365 0.47791 0.48842 0.50703 0.52717 0.55020 0.56128 0.56173 0.57536 0.58297 0.67494 0.68980 0.76386 0.77682 0.79894 0.80823 0.82944 0.88928 0.90201 0.91548 0.93930 0.95599 0.96398 0.96719 0.98556 1.00156 1.02575 1.04766 1.09154 1.09701 1.11786 1.14059 1.16323 1.23468 1.25002 1.25199 1.26821 1.29648 1.40561 1.45446 1.66100 1.68995 22.37048 22.48345 22.52630 22.54402 22.57551 22.59913 22.60105 22.67247 22.69972 22.73246 41.51964 41.52678 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.144408 -0.150308 0.160144 0.160107 -0.026558 0.020749 -0.514174 -0.514130 -0.514165 -0.514118 -0.439378 -0.439391 0.249667 0.243874 0.243832 0.249680 0.243869 0.249667 0.249680 0.243828 0.238686 0.232077 0.232080 0.238690 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.144408 -0.150308 0.160144 0.160107 -0.026558 0.020749 -0.020633 -0.020617 -0.020630 -0.020610 0.031385 0.031379 0.00000 -1.80574720e-05 -4.29440916e-02 7.07105453e-04 1.31000735e+02 -1.65659288e-04 9.95001989e+01 3.30891953e-05 -6.57644655e-03 8.55843906e+01 -0.0004 0.0001 0.0008 6.5531 12.9053 23.4371 31.9875 70.4545 84.1382 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 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