Gaussian 09 GINC-KIMIK2098 CBGUSER 000143863 EM64L-G09RevD.01 19-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 128.08440000000002 0 1 AuxInfo=1/0/N:10,5,9,3,8,6,4,7,2,1/CRV:3.3,5.3,8.3,9.1/rA:24OO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s1s2s6;s6;s8;s9;s3;s3;s4;s4;s5;s5;s5;s6;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3472.inp" -scrdir="/scratch/" chk=000143863.chk nprocshared=8 mem=21GB #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 000143863 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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 6 8 8 9 9 10 10 10 4 7 7 4 5 11 12 13 14 15 16 17 7 8 18 19 9 20 10 21 22 23 24 1.4313 1.3672 1.2236 1.5209 1.5182 1.0966 1.0967 1.0964 1.0964 1.0947 1.0944 1.0947 1.514 1.4977 1.0954 1.0952 1.3409 1.0876 1.4928 1.0867 1.0942 1.0942 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 11 1 1 1 3 3 13 3 3 3 15 15 16 7 7 7 8 8 18 1 1 2 6 6 9 8 8 10 9 9 9 22 22 23 1 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 8 8 8 9 9 9 10 10 10 10 10 10 7 5 11 12 11 12 12 3 13 14 13 14 14 15 16 17 16 17 17 8 18 19 18 19 19 2 6 6 9 20 20 10 21 21 22 23 24 23 24 24 115.5192 111.8428 109.5965 109.5952 109.8282 109.8813 105.9235 108.864 109.2118 109.2694 110.1142 110.1179 109.2439 111.0046 110.2804 110.995 108.0797 108.3028 108.0715 110.5731 108.415 108.5787 111.3191 108.8234 109.0792 125.7094 108.6137 125.6752 123.7571 116.9675 119.2657 123.8347 119.6188 116.5457 109.9008 109.8923 112.312 108.3197 108.1606 108.1496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 8 8 18 18 19 19 7 7 18 18 19 19 6 6 20 20 8 8 8 21 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 4 4 4 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 3 13 14 2 6 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 1 2 1 2 1 2 9 20 9 20 9 20 10 21 10 21 22 23 24 22 23 24 179.9995 59.7407 -59.7027 0.0053 179.5546 -179.3859 -59.6861 60.8416 -57.3392 62.3605 -177.1117 58.501 178.2008 -61.2715 60.2747 -179.9712 -60.2335 -61.639 58.1151 177.8528 -177.7763 -58.0221 61.7156 178.2542 -2.1963 -59.4525 120.097 58.9309 -121.5197 120.4556 -60.6886 -0.1207 178.7351 -120.369 58.4868 179.8105 -0.5433 0.9795 -179.3743 -120.5305 120.3598 -0.0755 59.8133 -59.2964 -179.7317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 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= 3559 LenP2D= 12102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.89D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00160 0.00175 0.00466 0.00554 0.00882 0.01702 0.01727 0.02127 0.03181 0.03762 0.04019 0.04898 0.05035 0.05386 0.05543 0.05603 0.05640 0.06350 0.07214 0.07297 0.08211 0.09809 0.10831 0.12052 0.13579 0.13881 0.15940 0.15953 0.15991 0.16015 0.16038 0.16056 0.16100 0.16215 0.21259 0.21565 0.22038 0.22128 0.22442 0.23979 0.24860 0.26808 0.30127 0.30281 0.31064 0.32824 0.33212 0.33787 0.34062 0.34079 0.34134 0.34198 0.34240 0.34287 0.34303 0.34321 0.34348 0.34396 0.34862 0.35176 0.36794 0.39396 0.50370 0.58116 1.00234 RFO step: Lambda=-3.44485779D-08. 1 2 3 0.00289885 0.00000370 0.00000000 0.00000207 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.82660 2.63962 2.36633 2.88963 2.92010 2.09012 2.09007 2.09037 2.08980 2.09025 2.08675 2.09014 2.88215 2.86531 2.08400 2.10116 2.56475 2.07637 2.85799 2.08209 2.09306 2.09294 2.08629 2.02646 1.94215 1.90396 1.90423 1.92276 1.92293 1.86609 1.86879 1.89452 1.89262 1.95968 1.96012 1.88615 1.94334 1.93290 1.94360 1.88029 1.88082 1.88016 1.96312 1.91056 1.85163 1.95477 1.91709 1.86109 2.14916 1.93100 2.20273 2.16604 2.01900 2.09814 2.17838 2.07513 2.02967 1.94098 1.93840 1.94400 1.86302 1.88726 1.88712 3.12513 1.00582 -1.03929 0.01553 -3.10106 -3.13865 -1.06095 1.06891 -1.01366 1.06403 -3.08929 1.01917 3.09686 -1.05646 1.04965 3.14142 -1.05000 -1.06437 1.02740 3.11917 -3.11907 -1.02730 1.06447 -2.59150 0.57605 -0.40657 2.76097 1.59538 -1.52026 2.33504 -0.80441 0.17448 -2.96497 -1.89012 1.25361 3.12845 -0.01515 -0.01538 3.12421 -2.10079 2.11027 0.00571 1.04275 -1.02937 -3.13393 0.00002 0.00006 -0.00011 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00018 0.00011 -0.00004 0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00011 -0.00019 0.00003 0.00011 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00006 -0.00011 0.00003 0.00007 0.00003 0.00004 0.00004 0.00020 -0.00002 -0.00011 -0.00010 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00027 0.00001 -0.00007 0.00002 0.00007 -0.00033 -0.00004 -0.00007 0.00010 0.00000 0.00005 -0.00006 -0.00001 -0.00002 0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00237 -0.00238 -0.00248 0.00011 0.00012 -0.00004 0.00017 0.00002 -0.00006 0.00015 0.00000 -0.00006 0.00015 0.00000 0.00015 0.00019 0.00018 0.00029 0.00032 0.00032 0.00017 0.00021 0.00020 -0.00220 -0.00219 -0.00198 -0.00197 -0.00240 -0.00238 0.00010 0.00007 -0.00013 -0.00016 0.00023 0.00020 -0.00022 -0.00017 -0.00019 -0.00014 -0.00008 -0.00010 -0.00010 -0.00013 -0.00015 -0.00015 0.00006 0.00007 -0.00004 0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00004 0.00003 -0.00005 -0.00003 -0.00003 0.00000 -0.00004 -0.00004 0.00005 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00008 -0.00010 0.00000 0.00003 -0.00004 0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00113 -0.00117 -0.00117 0.00025 0.00048 0.00021 0.00019 0.00026 0.00019 0.00017 0.00025 0.00020 0.00018 0.00026 0.00048 0.00049 0.00047 0.00044 0.00045 0.00043 0.00053 0.00053 0.00051 0.00104 0.00128 0.00119 0.00142 0.00119 0.00142 0.00003 0.00015 -0.00010 0.00002 -0.00009 0.00004 0.00019 0.00005 0.00006 -0.00008 0.00022 0.00022 0.00019 0.00035 0.00035 0.00032 -0.00011 0.00018 -0.00008 0.00008 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00011 -0.00017 0.00002 0.00010 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00007 0.00007 0.00002 0.00000 0.00001 0.00004 0.00016 -0.00006 -0.00005 -0.00012 0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00028 0.00005 -0.00011 0.00010 -0.00003 -0.00033 -0.00001 -0.00011 0.00011 -0.00001 0.00010 -0.00009 -0.00003 -0.00001 0.00004 -0.00002 0.00006 0.00000 0.00000 -0.00003 -0.00001 -0.00350 -0.00355 -0.00365 0.00036 0.00060 0.00017 0.00036 0.00028 0.00013 0.00032 0.00025 0.00014 0.00033 0.00026 0.00064 0.00067 0.00065 0.00073 0.00076 0.00074 0.00070 0.00074 0.00072 -0.00116 -0.00091 -0.00079 -0.00054 -0.00121 -0.00096 0.00012 0.00022 -0.00023 -0.00014 0.00014 0.00023 -0.00003 -0.00012 -0.00013 -0.00021 0.00014 0.00011 0.00008 0.00022 0.00020 0.00017 2.82648 2.63980 2.36624 2.88971 2.92009 2.09012 2.09006 2.09035 2.08979 2.09024 2.08674 2.09015 2.88204 2.86514 2.08402 2.10126 2.56476 2.07637 2.85796 2.08208 2.09305 2.09293 2.08630 2.02647 1.94213 1.90389 1.90429 1.92278 1.92292 1.86610 1.86883 1.89468 1.89257 1.95963 1.95999 1.88619 1.94333 1.93293 1.94358 1.88031 1.88082 1.88014 1.96340 1.91061 1.85151 1.95487 1.91706 1.86076 2.14915 1.93089 2.20284 2.16603 2.01911 2.09805 2.17835 2.07512 2.02971 1.94096 1.93846 1.94400 1.86303 1.88723 1.88710 3.12163 1.00227 -1.04294 0.01589 -3.10046 -3.13848 -1.06059 1.06920 -1.01353 1.06436 -3.08904 1.01931 3.09720 -1.05620 1.05029 -3.14109 -1.04935 -1.06364 1.02817 3.11991 -3.11837 -1.02656 1.06519 -2.59265 0.57514 -0.40736 2.76043 1.59417 -1.52122 2.33516 -0.80419 0.17425 -2.96511 -1.88999 1.25385 3.12841 -0.01526 -0.01551 3.12400 -2.10065 2.11038 0.00580 1.04297 -1.02918 -3.13376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000015 0.009104 0.002898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.335295e-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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 6 8 8 9 9 10 10 10 4 7 7 4 5 11 12 13 14 15 16 17 7 8 18 19 9 20 10 21 22 23 24 1.4958 1.3968 1.2522 1.5291 1.5453 1.106 1.106 1.1062 1.1059 1.1061 1.1043 1.1061 1.5252 1.5163 1.1028 1.1119 1.3572 1.0988 1.5124 1.1018 1.1076 1.1075 1.104 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 5 5 11 1 1 1 3 3 13 3 3 3 15 15 16 7 7 7 8 8 18 1 1 2 6 6 9 8 8 10 9 9 9 22 22 23 1 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 8 8 8 9 9 9 10 10 10 10 10 10 7 5 11 12 11 12 12 3 13 14 13 14 14 15 16 17 16 17 17 8 18 19 18 19 19 2 6 6 9 20 20 10 21 21 22 23 24 23 24 24 116.1079 111.2772 109.0888 109.1042 110.1661 110.1755 106.9192 107.0739 108.5482 108.4394 112.2813 112.3065 108.0685 111.3452 110.7471 111.3599 107.733 107.763 107.7252 112.4782 109.467 106.0905 112.0003 109.8412 106.6324 123.1376 110.6379 126.2071 124.1052 115.6804 120.2143 124.8118 118.8963 116.2918 111.21 111.062 111.3829 106.7434 108.1322 108.1238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 8 8 18 18 19 19 7 7 18 18 19 19 6 6 20 20 8 8 8 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 4 4 4 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 3 13 14 2 6 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 1 2 1 2 1 2 9 20 9 20 9 20 10 21 10 21 22 23 24 22 23 179.0567 57.6291 -59.5469 0.8897 -177.6775 -179.8313 -60.788 61.2442 -58.0786 60.9647 -177.0031 58.3939 177.4372 -60.5306 60.1405 -180.01 -60.1605 -60.9837 58.8658 178.7153 -178.7095 -58.86 60.9895 -148.4819 33.0051 -23.2947 158.1922 91.4088 -87.1043 133.788 -46.0891 9.9969 -169.8802 -108.2961 71.8268 179.2468 -0.8678 -0.8814 179.004 -120.3667 120.9093 0.3272 59.7452 -58.9788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:10,5,9,3,8,6,4,7,2,1/CRV:3.3,5.3,8.3,9.1/rA:24OO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s1s2s6;s6;s8;s9;s3;s3;s4;s4;s5;s5;s5;s6;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306357 0.000000 2.401941 4.210416 0.000000 1.431279 2.714424 1.520897 0.000000 3.759262 5.143408 1.518165 2.517163 0.000000 2.341541 2.439250 4.724991 3.676924 6.098987 0.000000 1.367221 1.223574 3.668173 2.367266 4.878413 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-0.01495 0.05130 0.00169 -0.03884 -0.13346 -0.00249 0.04154 -0.00482 0.06164 0.06978 0.03649 0.00631 -0.00181 0.00733 -0.02386 0.11713 -0.00760 0.11516 -0.04813 0.09125 0.09985 -0.81612 0.03452 0.05733 -0.30688 -0.77654 -0.75789 0.06868 0.49371 -1.17740 -0.32313 -0.03143 -0.77604 0.79311 -0.42249 -0.83877 0.06098 -0.11973 -0.32992 0.02381 0.13599 0.08578 -0.05784 0.07877 -0.05251 0.18527 0.09752 -0.09351 0.05962 0.11116 -0.00322 0.21547 -0.18809 0.20194 -0.14236 0.12554 0.56784 -0.21543 0.24588 0.31226 -0.50541 0.02824 0.40193 -0.03896 0.21494 -0.50566 0.25357 -0.07810 -0.06508 -0.05841 -0.10721 0.24637 0.57218 0.77986 -1.02006 -0.33138 0.10158 -0.07498 0.12670 0.00414 -1.44886 0.01244 -1.02788 -1.07601 0.41590 0.90537 0.04235 0.30996 -0.22391 0.39340 0.11335 -0.09457 0.03067 0.01485 -0.13014 -0.04575 0.05545 0.00492 0.01809 -0.12410 -0.05840 0.03293 -0.02849 -0.00845 -0.01225 0.00001 -0.00002 -0.00010 0.00000 -0.00016 -0.00001 -0.00008 -0.00012 -0.00001 -0.00031 0.00032 0.00051 0.02080 0.02761 0.06097 0.05015 0.07959 -0.02873 0.03876 0.07134 0.02375 0.02897 0.05816 0.04020 -0.06068 0.08408 0.00745 -0.00093 0.10387 -0.04942 0.09304 -0.12358 -0.14887 0.07409 0.00694 -0.00403 -0.00208 0.00164 0.00102 0.00411 0.00093 -0.00318 0.01829 0.04284 0.00050 -0.00750 0.00161 -0.00253 0.01233 0.00255 -0.03071 0.08470 0.10509 0.04851 0.03411 -0.01124 -0.04359 -0.00269 -0.04890 0.02024 -0.00684 -0.01958 -0.04509 0.05861 -0.02808 0.05007 0.01337 -0.06010 -0.01537 -0.00439 0.02615 -0.01270 0.02028 0.00081 0.02655 -0.00313 0.01074 -0.01843 0.06564 0.07424 0.02768 0.03184 0.02925 -0.01738 -0.02409 0.03945 -0.02572 0.04848 -0.13120 0.02793 -0.02923 0.00742 0.01669 0.06318 -0.11461 -0.11925 -0.16166 0.02491 0.01891 -0.19651 0.13575 0.01495 -0.00443 -0.59319 -0.13852 0.50914 0.18416 0.23164 0.81600 0.50724 -0.36867 0.16402 -0.57858 -0.15048 -0.16744 0.06420 0.02979 -0.00697 0.01284 -0.00463 -0.00142 -0.00010 0.00826 0.00941 -0.00564 0.00501 0.00088 -0.00085 -0.00006 0.00004 0.00045 0.00004 0.00079 0.00001 -0.00076 0.00096 0.00007 0.00336 -0.00165 -0.00245 -0.00498 -0.00279 0.00528 0.00930 0.02280 -0.01263 0.02044 0.04159 0.01056 0.01273 0.02186 0.02566 -0.03187 0.03525 0.00093 -0.00163 0.05251 -0.03168 0.05908 -0.08217 -0.12469 0.08597 0.00695 -0.00126 -0.00244 0.00609 -0.00176 0.01619 0.00304 -0.09042 0.16736 0.49802 -0.53258 -0.04357 -0.07780 -0.46561 0.01103 -0.09172 -0.25558 0.95879 1.18562 0.59418 0.40643 0.14347 -0.76434 0.27586 -0.56166 -0.04155 -0.13708 -0.45749 -0.29531 0.27820 -0.63708 0.37606 -0.13154 -0.24607 -0.27053 -0.27475 -0.29127 -0.95003 -0.27398 -0.41236 0.44879 -0.23601 0.47538 -0.22185 0.11059 1.15938 0.05244 -0.12736 0.37767 0.16883 -0.22699 0.33957 -0.34032 -0.17183 -0.12199 0.03117 -0.17892 0.00534 -0.14173 -0.09467 0.35271 0.72636 0.83334 -0.93592 -0.29370 0.37477 -0.26356 0.02793 -0.01112 1.26864 0.18420 -0.70330 -0.52505 -0.38709 -1.24792 -0.94482 0.53137 -0.24538 0.47822 0.65433 0.92058 -0.12135 -0.05359 0.02609 -0.05329 0.01527 0.00542 0.00539 -0.08717 -0.08254 0.04985 -0.08317 -0.00179 0.00225 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 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 1.13232 0.85932 0.94910 0.87648 0.99840 1.19678 1.26071 0.12296 0.37832 0.45505 1.13249 0.85919 0.97626 0.84064 1.30859 1.07645 1.01228 0.43429 0.20253 0.36748 1.17423 0.81426 0.72634 0.59265 0.85794 0.89239 0.93776 0.05099 0.13650 0.21048 1.17434 0.81420 0.74935 0.58339 0.76830 0.87162 0.97995 0.00485 0.09387 0.19675 1.17420 0.81438 0.72589 0.67037 0.88895 0.91161 0.92772 0.15993 0.19293 0.21446 1.17417 0.81413 0.72786 0.67271 0.87614 0.90319 0.94360 0.10468 0.16361 0.22668 1.17458 0.81400 0.80827 0.20803 0.85046 0.88855 0.72636 0.03770 0.06940 0.17178 1.17442 0.81413 0.75570 0.43961 0.88346 0.82298 0.89463 0.04196 0.15723 0.14882 1.17445 0.81416 0.75960 0.45228 0.89435 0.81415 0.88432 0.03739 0.20686 0.14500 1.17418 0.81435 0.72945 0.69177 0.89506 0.91669 0.93239 0.15670 0.19282 0.22902 0.51670 0.26704 0.51676 0.26694 0.51770 0.26695 0.51752 0.26602 0.51462 0.27200 0.51466 0.25772 0.51461 0.27194 0.51097 0.23810 0.50983 0.24511 0.51959 0.23847 0.52266 0.25374 0.51253 0.26651 0.51211 0.26131 0.51399 0.25982 0.9694 1.5165 0.1689 1.8078 -51.3701 -66.2142 -58.6517 -1.5790 -0.5983 0.6790 7.3752 -7.4688 0.0936 -1.5790 -0.5983 0.6790 -3.8641 5.5965 -3.2087 -1.1358 -3.6370 4.2149 -3.6437 -0.6553 0.5688 -3.1365 -3446.3932 -252.0711 -124.6083 31.6019 -20.6182 -0.2298 -2.1235 -0.7782 -0.4935 -639.7097 -606.3819 -54.7803 12.4889 -2.7333 -0.8919 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:10,5,9,3,8,6,4,7,2,1/CRV:3.3,5.3,8.3,9.1/rA:24OO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s1s2s6;s6;s8;s9;s3;s3;s4;s4;s5;s5;s5;s6;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330548 0.000000 2.432824 4.250103 0.000000 1.495771 2.755435 1.529126 0.000000 3.825121 5.217788 1.545250 2.537896 0.000000 2.403960 2.480012 4.819711 3.793931 6.226052 0.000000 1.396825 1.252207 3.731887 2.455061 4.981807 1.525170 0.000000 3.679636 2.949763 6.090294 4.929605 7.422921 1.516257 2.528538 0.000000 4.643133 4.198677 6.971536 5.949807 8.351739 2.539449 3.690888 1.357206 0.000000 6.024150 5.217126 8.334887 7.234471 9.651491 3.957956 4.967147 2.544193 1.512383 0.000000 2.642995 4.634683 1.106045 2.160504 2.188503 4.846418 3.963898 6.257126 7.152088 8.589562 0.000000 2.645863 4.644151 1.106016 2.160680 2.188602 4.877633 3.975422 6.077954 6.772902 8.124501 1.777252 0.000000 2.124525 2.694937 2.201025 1.106174 2.824701 4.101486 2.706965 5.221443 6.389856 7.636830 2.537509 3.100938 0.000000 2.122897 2.708562 2.201106 1.105872 2.828576 4.132733 2.718978 4.998200 5.953257 7.100282 3.100633 2.535153 1.790360 0.000000 4.170190 5.261123 2.203530 2.809578 1.106112 6.494705 5.183626 7.702067 8.751749 10.040831 2.554732 3.115033 2.645018 3.197704 0.000000 4.623578 6.236075 2.194566 3.499456 1.104259 7.014038 5.882686 8.269323 9.127415 10.466153 2.531303 2.531394 3.836709 3.839724 1.785196 0.000000 4.172312 5.269769 2.203674 2.809936 1.106057 6.518488 5.192790 7.556761 8.443332 9.644128 3.115053 2.555086 3.192400 2.649897 1.786990 1.785063 0.000000 2.445696 3.313939 4.655495 3.932137 6.154617 1.102806 2.159491 2.183580 2.698763 4.209214 4.625401 4.503641 4.459524 4.325755 6.573740 6.812209 6.488515 0.000000 2.885728 2.945096 5.179146 4.213147 6.571217 1.111887 2.121896 2.163277 3.184631 4.525452 4.993798 5.392391 4.294266 4.749620 6.701133 7.333457 7.005158 1.776069 0.000000 4.111655 2.706768 6.479934 5.154800 7.687426 2.224920 2.768452 1.098769 2.133122 2.788941 6.707027 6.600952 5.269358 5.128072 7.849886 8.619080 7.759264 3.131487 2.654121 0.000000 4.673453 4.765723 6.870808 6.057727 8.316922 2.755254 4.008365 2.121591 1.101793 2.231015 6.987750 6.538985 6.624605 6.139433 8.814492 8.987437 8.461539 2.455719 3.403039 3.103170 0.000000 6.803954 6.108246 9.145434 8.097304 10.518491 4.588538 5.776179 3.270481 2.173969 1.107598 9.304806 8.928481 8.477357 8.053668 10.899661 11.299788 10.578790 4.760934 4.973885 3.563062 2.603758 0.000000 6.405817 5.701307 8.580787 7.541356 9.852919 4.594812 5.460395 3.271616 2.172066 1.107538 8.935485 8.255842 8.055559 7.283251 10.332381 10.639521 9.747646 4.702683 5.323273 3.559659 2.596958 1.777696 0.000000 6.229436 5.009778 8.560510 7.323217 9.794082 4.206369 5.020182 2.691103 2.173408 1.104020 8.857295 8.464827 7.599423 7.129835 10.089063 10.683946 9.744738 4.706489 4.705016 2.475079 3.136502 1.790735 1.790592 0.000000 4.2260597 0.3917533 0.3796879 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= 124 124 124 124 124 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 3545 LenP2D= 12021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.07D-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= 123 123 123 123 123 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.781273270951 -462.778787700560 0.002485570391 -462.967248494202 -0.188460793642 -462.836295452888 0.130953041314 -463.047455891146 -0.211160438258 -463.072727772297 -0.025271881152 -463.072881510955 -0.000153738657 -463.072977990731 -0.000096479776 -463.072986851657 -0.000008860926 -463.073108767552 -0.000121915895 -463.073108710951 0.000000056601 -463.073108842333 -0.000000131382 -463.073108851237 -0.000000008904 -463.073108859660 -0.000000008423 -463.073108860343 -0.000000000683 -463.073108860373 -0.000000000030 -463.073108860374 -0.000000000001 -463.073108860 17 4.614042893610e+02 -2.099701902957e+03 6.656040143410e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 2818572288 MDV= 2784417851 LenX= 2784417851 LenY= 2784401026 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. 3.81396369e-01 5.96653665e-01 6.64385476e-02 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 -0.000939414 0.018910316 -0.000223762 0.002890578 -0.040548180 -0.000544251 -0.005046574 0.007351773 -0.000444109 0.026371118 -0.008403865 0.002286359 0.003877354 -0.001749789 0.000465995 -0.006600527 -0.007482213 -0.002888937 -0.018051430 0.034471218 -0.001441926 0.003072655 0.004380267 -0.002030809 -0.005166888 -0.002150492 -0.000217434 -0.002021595 0.000294094 0.000501085 -0.001004030 0.003492245 -0.005888225 -0.001818512 0.003387992 0.005686096 -0.000024545 -0.006952858 -0.003766580 -0.000706786 -0.006943076 0.003653255 0.002158851 -0.004931498 -0.005242808 0.005973250 0.002483522 0.000514132 0.001293520 -0.005081224 0.005355173 0.000582628 0.005829218 0.002835824 0.005651523 0.007845816 -0.003190255 0.000543302 -0.005111219 -0.005285003 0.001660211 0.005261250 0.007870967 -0.008729131 0.003538908 0.000847491 -0.004662582 -0.004700670 0.006104323 0.000697025 -0.003191533 -0.004956599 0.040548180 0.008697199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -463.081671464194 -463.081718888688 -0.000047424495 -463.081814927744 -0.000096039056 -463.081810167653 0.000004760091 -463.081815263276 -0.000005095623 -463.081815477255 -0.000000213980 -463.081815489022 -0.000000011767 -463.081815490498 -0.000000001476 -463.081815490498 0.000000000001 -463.081815490523 -0.000000000025 -463.081815491 10 4.607394085630e+02 -2.080805514209e+03 6.566064208984e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 2818572288 MDV= 2784417851 LenX= 2784417851 LenY= 2784401026 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. (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 -18.801795 -18.756203 -10.024812 -9.951107 -9.915133 -9.902071 -9.901818 -9.899481 -9.892426 -9.888855 -1.002527 -0.925333 -0.734357 -0.718261 -0.679217 -0.631613 -0.591550 -0.538352 -0.508873 -0.487466 -0.440834 -0.437665 -0.412112 -0.408933 -0.390040 -0.379545 -0.372222 -0.360292 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15.957019 15.957879 15.957105 2.487813 2.815452 1.491754 1.457232 1.471366 1.543777 1.535376 1.411469 1.669028 1.302409 1.077103 1.525497 1.056170 1.669736 1.340127 1.427657 1.228529 0.958188 1.298273 1.283720 1.337325 1.524200 1.436031 1.221687 1.283443 1.768451 2.250536 2.219662 1.385042 2.268586 1.400567 1.989943 1.135426 1.072512 1.200087 1.135132 1.161007 1.261531 1.204565 1.316692 0.984310 1.258649 1.172542 0.868099 1.187385 1.446589 1.501220 1.150794 1.552697 1.351303 1.561820 1.190786 1.426638 1.336974 1.216640 1.239381 1.603353 1.344257 1.420622 1.446566 1.398326 1.187229 1.747449 1.829086 1.459114 1.638566 2.391363 1.962910 1.479424 2.063719 1.951601 2.490507 1.849127 3.027268 1.580051 2.163893 2.203051 3.111557 2.463465 2.310331 2.567267 2.575186 2.730498 2.833341 2.917632 2.959999 2.975600 2.926897 2.849669 3.029379 2.984409 2.964425 2.647063 2.490607 2.577802 2.571699 2.606316 2.575955 2.643292 2.602416 2.819280 2.587932 2.679629 2.727956 2.740392 2.757958 5.073122 5.313144 57.405231 57.399347 57.407909 57.398598 57.400456 57.382480 57.379669 57.392554 105.850249 105.842018 4.607394085630D+02 PT1176.100S 2017-07-19T07:17:42.000+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 H H H H H H H H H H H H H H -0.229446 -0.210201 -0.393536 -0.236623 -0.680443 -0.606767 0.250872 -0.132939 -0.182568 -0.732415 0.216256 0.216309 0.215351 0.216455 0.213373 0.227615 0.213449 0.250936 0.245060 0.241938 0.223608 0.220956 0.226576 0.226183 0.00000 -9.90207 -9.90182 -9.89948 -9.89243 -9.88885 -1.00253 -0.92533 -0.73436 -0.71826 -0.67922 -0.63161 -0.59155 -0.53835 -0.50887 -0.48747 -0.44083 -0.43766 -0.41211 -0.40893 -0.39004 -0.37954 -0.37222 -0.36029 -0.34952 -0.33219 -0.32561 -0.32008 -0.31304 -0.29985 -0.29556 -0.29488 -0.25378 -0.22639 -0.21095 -0.04070 -0.01426 0.05043 0.08579 0.09928 0.11046 0.11422 0.12005 0.13147 0.13688 0.14536 0.15053 0.15441 0.16874 0.17147 0.17953 0.18104 0.18622 0.19591 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-0.00259 -0.00342 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 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 0.85925 0.95393 0.89464 0.98717 1.18980 1.23285 0.17274 0.40231 0.44205 1.13254 0.85916 0.97659 0.85549 1.29517 1.04971 1.03160 0.44841 0.22889 0.36937 1.17427 0.81428 0.72566 0.60815 0.85278 0.88979 0.92432 0.05858 0.14190 0.19082 1.17445 0.81418 0.75032 0.60846 0.72945 0.87485 0.96886 0.01923 0.10826 0.18535 1.17425 0.81441 0.72407 0.68537 0.87469 0.90760 0.92134 0.15549 0.20153 0.21989 1.17422 0.81417 0.72689 0.68964 0.86264 0.89717 0.94088 0.09679 0.15778 0.22150 1.17469 0.81399 0.80983 0.23961 0.84341 0.85445 0.72388 0.03846 0.06660 0.15705 1.17446 0.81418 0.75641 0.45988 0.86061 0.87333 0.84724 0.06025 0.14429 0.15166 1.17449 0.81420 0.75758 0.47552 0.87477 0.86061 0.83486 0.05314 0.15471 0.16758 1.17423 0.81438 0.72715 0.70718 0.88485 0.91146 0.92421 0.15959 0.20226 0.22498 0.51230 0.27286 0.51227 0.27204 0.51253 0.26714 0.51260 0.26516 0.51016 0.27713 0.51065 0.26329 0.51015 0.27668 0.50805 0.24547 0.50252 0.25618 0.51210 0.23671 0.51600 0.26963 0.50715 0.27122 0.50721 0.26930 0.51006 0.26304 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 -0.267164 -0.246928 -0.380565 -0.233414 -0.678634 -0.581685 0.278028 -0.142301 -0.167452 -0.730289 0.214841 0.215693 0.220334 0.222239 0.212703 0.226052 0.213171 0.246483 0.241299 0.251188 0.214375 0.221632 0.223492 0.226900 0.00000 3.04922772e-01 6.10739315e-01 3.22358552e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7750 1.5523 0.8194 1.9188 -49.7755 -64.8573 -61.3121 -1.3800 -1.0779 -2.2136 8.8728 -6.2090 -2.6638 -1.3800 -1.0779 -2.2136 -4.7116 7.2836 13.6931 -4.5001 -3.3831 12.2084 -1.6200 4.1797 9.9790 -2.9895 -3426.7610 -241.4512 -215.4925 35.5040 -34.1481 12.2401 -27.3539 -10.2377 -26.5435 -632.4641 -627.0929 -76.7245 9.2963 0.7918 3.7268 0 -463.0818155 5.373E-9 2.784E-5 6.5966955,-4.6162416,-1.9804539,-1.0260051,-0.8013695,-1.6457909 C01 [X(C8H14O2)] 0.3049228 0.6107393 0.3223586 @ 0.000021631 0.000043926 0.000040702 0.000007525 0.000104743 0.000028447 0.000005149 -0.000005283 0.000006131 0.000011619 -0.000027674 -0.000031091 0.000005995 0.000006340 -0.000011354 -0.000006634 -0.000066425 0.000043878 -0.000065023 -0.000129471 -0.000056801 0.000039330 0.000031241 -0.000035827 -0.000017742 0.000005467 0.000008681 0.000006710 -0.000009158 0.000010774 -0.000006247 -0.000000371 -0.000002343 0.000007934 0.000007970 -0.000006770 0.000004335 0.000007662 0.000010619 -0.000000005 0.000020228 0.000009055 -0.000000795 0.000012459 0.000006160 -0.000005367 -0.000001506 0.000005360 0.000001479 0.000004538 -0.000005684 -0.000002054 0.000007882 -0.000015244 -0.000004466 0.000016030 -0.000012668 -0.000008131 -0.000001939 0.000013384 0.000004028 -0.000015922 0.000002167 0.000003764 -0.000008317 -0.000005056 -0.000002330 -0.000001252 -0.000007636 -0.000000706 -0.000001169 0.000005115 128.08440000000002 AuxInfo=1/0/N:10,5,9,3,8,6,4,7,2,1/CRV:3.3,5.3,8.3,9.1/rA:24OO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s1s2s6;s6;s8;s9;s3;s3;s4;s4;s5;s5;s5;s6;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000143863 EM64L-G09RevD.01 19-Jul-2017 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:10,5,9,3,8,6,4,7,2,1/CRV:3.3,5.3,8.3,9.1/rA:24OO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s1s2s6;s6;s8;s9;s3;s3;s4;s4;s5;s5;s5;s6;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4245.inp" -scrdir="/scratch/" chk=000143863-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 000143863 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| 0.000142 0.000040 0.092408 0.035137 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.142564e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 500.3778590772 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:10,5,9,3,8,6,4,7,2,1/CRV:3.3,5.3,8.3,9.1/rA:24OO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s1s2s6;s6;s8;s9;s3;s3;s4;s4;s5;s5;s5;s6;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330548 0.000000 2.432824 4.250103 0.000000 1.495771 2.755436 1.529126 0.000000 3.825121 5.217788 1.545251 2.537896 0.000000 2.403960 2.480013 4.819711 3.793930 6.226052 0.000000 1.396825 1.252208 3.731887 2.455060 4.981807 1.525170 0.000000 3.679635 2.949763 6.090293 4.929605 7.422921 1.516257 2.528538 0.000000 4.643133 4.198677 6.971536 5.949807 8.351739 2.539449 3.690888 1.357207 0.000000 6.024150 5.217127 8.334887 7.234471 9.651492 3.957956 4.967147 2.544194 1.512382 0.000000 2.642994 4.634683 1.106045 2.160503 2.188504 4.846417 3.963898 6.257126 7.152087 8.589562 0.000000 2.645864 4.644152 1.106016 2.160680 2.188602 4.877633 3.975422 6.077954 6.772902 8.124502 1.777251 0.000000 2.124525 2.694936 2.201026 1.106175 2.824702 4.101485 2.706964 5.221443 6.389856 7.636830 2.537509 3.100939 0.000000 2.122896 2.708562 2.201106 1.105872 2.828577 4.132733 2.718977 4.998200 5.953256 7.100282 3.100632 2.535153 1.790361 0.000000 4.170190 5.261123 2.203530 2.809578 1.106113 6.494705 5.183626 7.702067 8.751749 10.040832 2.554731 3.115033 2.645018 3.197704 0.000000 4.623578 6.236075 2.194566 3.499456 1.104259 7.014038 5.882686 8.269323 9.127415 10.466153 2.531302 2.531394 3.836710 3.839724 1.785196 0.000000 4.172312 5.269769 2.203674 2.809936 1.106057 6.518488 5.192790 7.556761 8.443332 9.644128 3.115053 2.555087 3.192401 2.649897 1.786991 1.785064 0.000000 2.445695 3.313939 4.655495 3.932136 6.154617 1.102806 2.159491 2.183579 2.698764 4.209214 4.625401 4.503641 4.459524 4.325754 6.573740 6.812208 6.488514 0.000000 2.885728 2.945097 5.179145 4.213147 6.571217 1.111887 2.121897 2.163277 3.184632 4.525453 4.993798 5.392391 4.294266 4.749620 6.701133 7.333457 7.005159 1.776069 0.000000 4.111655 2.706768 6.479934 5.154800 7.687426 2.224920 2.768452 1.098769 2.133122 2.788941 6.707027 6.600953 5.269358 5.128072 7.849886 8.619081 7.759264 3.131487 2.654122 0.000000 4.673452 4.765723 6.870808 6.057726 8.316922 2.755253 4.008364 2.121591 1.101792 2.231015 6.987749 6.538985 6.624604 6.139432 8.814491 8.987437 8.461539 2.455719 3.403039 3.103169 0.000000 6.803954 6.108247 9.145434 8.097304 10.518491 4.588539 5.776179 3.270481 2.173969 1.107598 9.304806 8.928482 8.477357 8.053667 10.899661 11.299788 10.578790 4.760934 4.973885 3.563063 2.603759 0.000000 6.405817 5.701308 8.580786 7.541355 9.852919 4.594812 5.460395 3.271617 2.172066 1.107538 8.935484 8.255842 8.055559 7.283250 10.332381 10.639521 9.747646 4.702683 5.323274 3.559659 2.596958 1.777696 0.000000 6.229436 5.009779 8.560509 7.323217 9.794082 4.206369 5.020182 2.691104 2.173407 1.104019 8.857294 8.464827 7.599422 7.129835 10.089063 10.683947 9.744738 4.706489 4.705017 2.475079 3.136501 1.790735 1.790592 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:10,5,9,3,8,6,4,7,2,1/CRV:3.3,5.3,8.3,9.1/rA:24OO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s1s2s6;s6;s8;s9;s3;s3;s4;s4;s5;s5;s5;s6;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 4.2260588 0.3917533 0.3796879 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= 3545 LenP2D= 12021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.07D-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= 125 125 125 125 125 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.804559537755 -462.768860171270 0.035699366485 -462.959228766004 -0.190368594734 -462.894369090230 0.064859675774 -463.054831093453 -0.160462003223 -463.081369120410 -0.026538026957 -463.081608637327 -0.000239516918 -463.081795683505 -0.000187046178 -463.081816744380 -0.000021060874 -463.081817649182 -0.000000904802 -463.081819868925 -0.000002219743 -463.081819981685 -0.000000112761 -463.081819978873 0.000000002813 -463.081819990490 -0.000000011617 -463.081819991794 -0.000000001304 -463.081819991845 -0.000000000051 -463.081819991849 -0.000000000004 -463.081819991853 -0.000000000003 -463.081819992 18 4.607393898496e+02 -2.080805430560e+03 6.566063616414e+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=35165264. 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= 1.23D+02 6.21D+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= 7.01D+01 2.94D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 1.64D-01 5.71D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 7.44D-05 8.73D-04. 29 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 2.90D-09 5.66D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 2.50D-13 6.72D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 320 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.216 -4.265 84.302 5.545 0.528 71.206 168.823 -10.499 162.722 14.205 2.502 115.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT574.800S 2017-07-19T07:20:17.000+02:00 -18.80180 -18.75620 -10.02482 -9.95111 -9.91513 -9.90208 -9.90182 -9.89948 -9.89243 -9.88886 -1.00253 -0.92533 -0.73436 -0.71826 -0.67922 -0.63161 -0.59155 -0.53835 -0.50887 -0.48747 -0.44084 -0.43766 -0.41211 -0.40893 -0.39004 -0.37955 -0.37222 -0.36029 -0.34952 -0.33219 -0.32561 -0.32008 -0.31304 -0.29985 -0.29557 -0.29488 -0.25378 -0.22639 -0.21095 -0.04070 -0.01427 0.05043 0.08579 0.09928 0.11047 0.11423 0.12006 0.13148 0.13689 0.14536 0.15054 0.15441 0.16875 0.17146 0.17952 0.18104 0.18621 0.19590 0.19801 0.21894 0.22307 0.24073 0.26158 0.26352 0.26594 0.27208 0.27557 0.27756 0.30352 0.30823 0.31626 0.32674 0.33226 0.33889 0.35494 0.36101 0.39788 0.40716 0.41718 0.42984 0.43733 0.45748 0.47553 0.50221 0.52176 0.56455 0.57779 0.59777 0.63408 0.67724 0.73156 0.78412 0.81266 0.83692 0.85686 0.87433 0.89050 0.92389 0.93368 0.94841 0.98305 0.98905 1.03166 1.03954 1.06899 1.07461 1.08114 1.09516 1.10850 1.12439 1.15891 1.18843 1.27454 1.31746 1.33430 1.37477 1.64822 1.72183 22.35850 22.43919 22.48536 22.58692 22.59989 22.63626 22.64519 22.71753 41.50804 41.54069 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 -0.267134 -0.246893 -0.380695 -0.233309 -0.678624 -0.581616 0.277898 -0.142282 -0.167452 -0.730294 0.214869 0.215722 0.220313 0.222222 0.212710 0.226056 0.213173 0.246462 0.241295 0.251172 0.214378 0.221635 0.223494 0.226900 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 -0.267134 -0.246893 0.049896 0.209227 -0.026685 -0.093859 0.277898 0.108890 0.046926 -0.058265 0.00000 -3.02146036e-01 -6.79116705e-01 -1.31924894e-01 1.31216042e+02 -4.26541677e+00 8.43017719e+01 5.54466867e+00 5.27544779e-01 7.12059337e+01 -4.0239 0.0008 0.0010 0.0011 5.0909 13.6638 18.6607 49.0731 61.8963 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 17.1986 49.0642 61.7639 79.7539 93.8434 146.5032 185.6335 193.1225 221.7743 253.7319 273.8293 293.6615 320.1959 432.3793 508.7848 571.9052 677.9540 756.6515 757.3005 864.5326 878.9763 890.9177 907.5476 943.8442 957.5992 979.7120 1045.2334 1050.8711 1087.9475 1095.5274 1136.3901 1139.6637 1142.1840 1194.2166 1225.9242 1265.4575 1278.3055 1291.6302 1303.9057 1336.5190 1372.8339 1394.0015 1397.6768 1436.5510 1462.1219 1471.4307 1471.6851 1478.3239 1480.7740 1490.7964 1639.2281 1696.1515 2957.1124 2966.7687 2980.4895 2997.7726 3005.0161 3041.0152 3043.8017 3065.2949 3069.3544 3072.4458 3084.3948 3085.8426 3090.4753 3115.5992 3.7140 2.5449 2.7336 1.8509 2.4603 2.9867 2.8844 1.3297 1.1052 2.7094 2.5668 3.6163 5.0455 3.4074 3.4313 2.9291 4.6775 1.5712 1.0941 5.5685 1.1547 2.1580 2.1104 1.6688 3.2597 1.0863 1.5334 2.8446 3.6639 2.1368 2.1833 2.1687 1.6071 1.3855 1.2697 1.3544 1.1006 1.2428 1.3250 1.5467 1.5786 1.2425 1.2109 1.0877 1.0474 1.0619 1.0691 1.0578 1.0420 1.0856 10.2035 6.2029 1.0675 1.0366 1.0361 1.0594 1.0581 1.0971 1.1018 1.1045 1.0925 1.0912 1.0991 1.1047 1.0981 1.0897 0.0006 0.0036 0.0061 0.0069 0.0128 0.0378 0.0586 0.0292 0.0320 0.1028 0.1134 0.1837 0.3048 0.3753 0.5233 0.5645 1.2667 0.5300 0.3697 2.4522 0.5256 1.0092 1.0241 0.8759 1.7612 0.6143 0.9871 1.8508 2.5551 1.5110 1.6612 1.6596 1.2353 1.1642 1.1243 1.2779 1.0597 1.2216 1.3273 1.6279 1.7529 1.4226 1.3937 1.3225 1.3192 1.3546 1.3643 1.3621 1.3462 1.4216 16.1539 10.5142 5.5001 5.3755 5.4228 5.6093 5.6295 5.9777 6.0141 6.1144 6.0642 6.0689 6.1606 6.1978 6.1794 6.2324 0.4100 0.5732 0.2645 0.1581 0.6932 3.6247 2.8574 2.3812 0.0089 4.3796 4.0598 3.4673 12.4616 0.2664 3.3885 6.0401 4.4501 1.5053 5.5101 9.3247 2.1525 5.5384 5.0985 13.7331 94.8658 59.6790 0.4819 12.2635 12.1674 176.0952 3.1335 109.1951 28.0792 82.8814 1.3857 36.5633 0.0153 4.5370 0.9934 53.9393 3.2111 14.8823 11.2408 26.8585 14.7877 11.6107 6.2295 2.3912 12.7147 19.3768 178.9463 0.2767 14.9466 39.0857 31.4895 2.9039 42.9252 28.6564 0.6517 0.0087 3.4947 6.2430 42.0982 94.2449 42.5028 23.9450 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.04 0.05 0.03 -0.10 0.14 -0.08 0.06 -0.09 -0.03 0.00 0.01 -0.08 0.11 -0.14 -0.02 -0.13 0.14 0.00 -0.09 0.11 0.01 -0.03 0.00 0.09 0.05 -0.03 0.13 0.16 -0.17 -0.04 0.11 -0.11 -0.15 0.02 -0.12 0.05 0.03 0.03 -0.08 -0.04 0.03 0.00 0.15 -0.11 -0.11 0.15 -0.21 -0.12 0.06 -0.12 0.01 -0.12 0.28 -0.10 -0.27 0.11 -0.03 -0.01 -0.09 0.14 0.04 0.06 0.09 0.16 -0.22 0.24 0.24 -0.16 0.08 0.17 -0.26 0.05 -0.05 0.16 -0.02 0.04 -0.12 -0.01 0.03 -0.10 0.06 -0.07 0.21 0.00 0.02 -0.06 0.00 0.02 -0.05 0.00 0.00 -0.01 0.00 0.01 -0.05 -0.03 0.01 0.01 -0.03 0.00 0.02 0.04 0.28 -0.18 -0.12 -0.12 -0.28 0.16 0.08 0.40 0.01 -0.32 0.29 0.11 0.19 0.12 -0.06 0.11 -0.31 -0.06 -0.24 0.01 0.00 0.01 -0.06 -0.02 0.04 -0.04 0.03 0.01 -0.11 -0.07 0.01 0.06 -0.03 -0.06 0.06 -0.07 0.05 0.04 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