Gaussian 09 GINC-KIMIK2032 CBGUSER 000081741 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08440000000002 0 1 AuxInfo=1/0/N:10,5,6,7,8,9,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,9.1,10.1/rA:24O1O1CC3CCCCC3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s3;s4;s2s8;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6204.inp" -scrdir="/scratch/" chk=000081741.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 000081741 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 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 4 9 4 5 6 7 8 11 12 13 14 15 16 17 18 19 9 20 21 10 22 23 24 1.2332 1.2299 1.5437 1.5392 1.5344 1.5338 1.5208 1.0963 1.0944 1.0962 1.0957 1.0961 1.0961 1.0956 1.0961 1.0958 1.5154 1.0914 1.095 1.5069 1.0926 1.0935 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 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 4 4 4 5 5 6 1 1 3 3 3 3 11 11 12 3 3 3 14 14 15 3 3 3 17 17 18 4 4 4 9 9 20 2 2 8 9 9 9 22 22 23 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 5 6 7 6 7 7 3 8 8 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 9 20 21 20 21 21 8 10 10 22 23 24 23 24 24 109.4935 110.6487 109.006 108.4498 108.8512 110.3631 121.2077 120.793 117.9955 111.001 112.6281 110.9593 106.7006 107.8163 107.4957 111.4105 111.2657 111.099 107.844 107.6288 107.405 112.0562 110.8529 111.139 107.2415 107.4936 107.8542 115.9244 110.28 107.2241 106.2474 108.2318 108.7589 122.8651 120.8847 116.2049 109.5758 109.7256 109.5968 109.0468 110.213 108.6654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 1 1 1 3 3 3 4 4 20 20 21 21 2 2 2 8 8 8 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 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 1 8 1 8 1 8 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 20 21 9 20 21 2 10 2 10 2 10 22 23 24 22 23 24 -120.7092 60.0043 -1.2263 179.4872 120.3141 -58.9724 170.7473 -69.6814 50.8793 49.9203 169.4916 -69.9477 -70.1803 49.3909 169.9517 179.7777 -59.838 59.7799 -60.1128 60.2715 179.8894 59.0409 179.4251 -60.957 62.343 -57.4295 -177.3659 -57.0336 -176.8061 63.2575 -175.9431 64.2844 -55.652 30.0978 150.8462 -90.8928 -150.6126 -29.8642 88.3968 4.772 -177.6598 -118.1217 59.4466 125.2204 -57.2113 114.1201 -5.5797 -124.825 -63.4999 176.8003 57.555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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= 3758 LenP2D= 13220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.37D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00203 0.00261 0.00312 0.00365 0.00624 0.00986 0.02760 0.03002 0.04685 0.04919 0.05266 0.05338 0.05492 0.05563 0.05601 0.05686 0.05842 0.06528 0.06887 0.07275 0.07419 0.09650 0.13614 0.14759 0.15356 0.15464 0.15738 0.15887 0.15956 0.16002 0.16043 0.16126 0.16166 0.16251 0.16423 0.16590 0.17416 0.20379 0.24687 0.25543 0.27064 0.28458 0.28671 0.29275 0.30420 0.30994 0.32257 0.33459 0.33715 0.34041 0.34100 0.34114 0.34146 0.34173 0.34210 0.34237 0.34300 0.34433 0.34436 0.34878 0.35464 0.36130 0.45647 0.88604 0.95245 RFO step: Lambda=-7.38852819D-08. 1 2 0.00124004 0.00000089 0.00000074 0.00000017 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 A41 A42 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 2.38232 2.37813 2.92036 2.94562 2.92371 2.94711 2.92603 2.08931 2.08602 2.08795 2.08887 2.08526 2.08598 2.08748 2.08892 2.08866 2.92212 2.07789 2.08915 2.86591 2.09319 2.08000 2.08922 1.89916 1.91369 1.90300 1.92045 1.91498 1.91240 2.13665 2.08085 2.06554 1.90240 1.96860 1.93741 1.88873 1.88480 1.87953 1.91565 1.93877 1.94234 1.89602 1.89640 1.87329 1.96301 1.94306 1.90071 1.89333 1.87774 1.88325 1.93592 1.95552 1.86277 1.89361 1.89515 1.92007 2.10328 2.15194 2.02796 1.91022 1.93117 1.92014 1.90202 1.86094 1.93782 -2.10899 1.01468 -0.00776 3.11591 2.08599 -1.07353 -3.06276 -0.96455 1.14656 1.12337 -3.06160 -0.95050 -0.98202 1.11619 -3.05589 -3.11357 -1.01646 1.06973 -1.02533 1.07178 -3.12521 1.08161 -3.10446 -1.01827 1.11437 -1.01474 -3.08906 -0.96401 -3.09312 1.11574 -3.07427 1.07980 -0.99451 1.23406 -2.93010 -0.82735 -1.89020 0.22883 2.33158 1.81943 -1.31636 -0.33557 2.81182 -2.42211 0.72529 1.89343 -0.20281 -2.35047 -1.25414 2.93280 0.78514 -0.00002 0.00004 -0.00002 0.00002 -0.00002 -0.00004 0.00007 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00000 -0.00002 -0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00005 -0.00014 -0.00012 -0.00007 -0.00001 0.00022 0.00001 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00022 -0.00009 -0.00007 -0.00003 -0.00001 0.00002 -0.00010 0.00015 0.00004 -0.00008 -0.00006 -0.00006 0.00002 -0.00006 0.00004 0.00002 -0.00001 0.00015 0.00004 0.00011 -0.00002 -0.00026 -0.00002 0.00006 0.00013 -0.00008 -0.00003 -0.00005 0.00001 -0.00006 0.00008 -0.00009 0.00005 0.00002 -0.00025 -0.00015 0.00016 -0.00017 0.00024 0.00020 -0.00004 -0.00014 0.00018 -0.00004 -0.00016 0.00015 0.00004 0.00000 0.00001 0.00040 0.00037 0.00044 0.00040 0.00044 0.00040 0.00015 0.00037 0.00016 0.00005 0.00027 0.00006 0.00010 0.00032 0.00012 -0.00121 -0.00129 -0.00123 -0.00104 -0.00112 -0.00107 -0.00114 -0.00122 -0.00117 -0.00100 -0.00085 -0.00089 -0.00110 -0.00094 -0.00098 -0.00099 -0.00084 -0.00088 0.00020 -0.00029 -0.00004 0.00024 -0.00026 0.00000 0.00025 -0.00004 0.00071 0.00043 0.00044 0.00016 0.00021 0.00028 0.00027 0.00051 0.00058 0.00057 0.00000 0.00005 0.00006 0.00012 -0.00002 -0.00010 0.00000 -0.00004 0.00007 0.00007 0.00005 0.00005 -0.00003 0.00000 0.00003 0.00002 -0.00002 0.00009 -0.00002 0.00001 0.00008 -0.00002 0.00000 -0.00012 -0.00014 0.00026 -0.00007 0.00008 -0.00002 0.00004 -0.00005 0.00001 0.00000 -0.00017 -0.00004 0.00002 0.00006 0.00015 0.00012 -0.00006 -0.00013 -0.00005 0.00011 0.00001 0.00004 0.00005 -0.00004 -0.00007 0.00001 0.00001 0.00034 0.00007 -0.00008 -0.00027 -0.00016 0.00009 -0.00007 0.00006 0.00001 -0.00029 -0.00001 0.00015 -0.00013 0.00008 0.00020 0.00099 0.00049 0.00075 0.00025 0.00080 0.00031 -0.00003 -0.00011 -0.00007 0.00026 0.00017 0.00021 0.00027 0.00018 0.00023 -0.00092 -0.00094 -0.00106 -0.00119 -0.00121 -0.00133 -0.00114 -0.00116 -0.00128 -0.00030 -0.00028 -0.00029 -0.00037 -0.00034 -0.00036 -0.00033 -0.00030 -0.00032 -0.00004 -0.00009 0.00002 0.00045 0.00039 0.00050 0.00071 0.00035 0.00058 0.00022 0.00071 0.00036 -0.00239 -0.00203 -0.00238 -0.00202 -0.00166 -0.00201 -0.00003 0.00000 -0.00007 0.00000 -0.00009 -0.00011 0.00022 -0.00003 0.00003 0.00005 0.00002 0.00006 -0.00004 -0.00002 0.00003 -0.00002 0.00020 0.00000 -0.00009 -0.00003 0.00007 0.00000 -0.00010 0.00003 -0.00010 0.00018 -0.00013 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00013 0.00003 -0.00011 0.00010 0.00000 -0.00001 -0.00013 0.00008 -0.00005 0.00004 -0.00001 0.00004 -0.00016 0.00006 0.00003 0.00009 -0.00008 0.00008 -0.00044 0.00008 0.00029 -0.00011 -0.00008 0.00019 -0.00033 -0.00017 0.00031 -0.00009 0.00007 0.00021 0.00139 0.00086 0.00119 0.00066 0.00124 0.00070 0.00012 0.00026 0.00010 0.00030 0.00044 0.00027 0.00037 0.00051 0.00034 -0.00212 -0.00222 -0.00229 -0.00223 -0.00233 -0.00239 -0.00228 -0.00238 -0.00245 -0.00131 -0.00113 -0.00118 -0.00147 -0.00129 -0.00134 -0.00132 -0.00114 -0.00119 0.00017 -0.00039 -0.00002 0.00069 0.00013 0.00050 0.00096 0.00032 0.00129 0.00065 0.00115 0.00051 -0.00218 -0.00174 -0.00210 -0.00151 -0.00108 -0.00144 2.38229 2.37813 2.92029 2.94562 2.92362 2.94700 2.92626 2.08928 2.08605 2.08800 2.08889 2.08532 2.08594 2.08746 2.08894 2.08864 2.92232 2.07790 2.08906 2.86589 2.09326 2.08000 2.08912 1.89919 1.91360 1.90318 1.92032 1.91501 1.91240 2.13663 2.08084 2.06557 1.90238 1.96857 1.93741 1.88885 1.88483 1.87943 1.91575 1.93877 1.94234 1.89589 1.89648 1.87324 1.96306 1.94305 1.90075 1.89318 1.87780 1.88328 1.93601 1.95544 1.86286 1.89317 1.89523 1.92036 2.10317 2.15186 2.02815 1.90990 1.93100 1.92045 1.90192 1.86101 1.93803 -2.10760 1.01553 -0.00657 3.11656 2.08723 -1.07282 -3.06263 -0.96429 1.14665 1.12367 -3.06117 -0.95023 -0.98165 1.11669 -3.05555 -3.11570 -1.01868 1.06744 -1.02756 1.06945 -3.12761 1.07933 -3.10684 -1.02071 1.11306 -1.01587 -3.09025 -0.96547 -3.09441 1.11440 -3.07559 1.07866 -0.99571 1.23422 -2.93049 -0.82737 -1.88951 0.22896 2.33208 1.82039 -1.31604 -0.33428 2.81248 -2.42095 0.72580 1.89126 -0.20455 -2.35257 -1.25565 2.93172 0.78370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000016 0.004515 0.001240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.319856e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 4 9 4 5 6 7 8 11 12 13 14 15 16 17 18 19 9 20 21 10 22 23 24 1.2607 1.2585 1.5454 1.5588 1.5472 1.5595 1.5484 1.1056 1.1039 1.1049 1.1054 1.1035 1.1039 1.1046 1.1054 1.1053 1.5463 1.0996 1.1055 1.5166 1.1077 1.1007 1.1056 -DE/DX = 0.0|-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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 4 5 5 6 1 1 3 3 3 3 11 11 12 3 3 3 14 14 15 3 3 3 17 17 18 4 4 4 9 9 20 2 2 8 9 9 9 22 22 23 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 5 6 7 6 7 7 3 8 8 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 9 20 21 20 21 21 8 10 10 22 23 24 23 24 24 108.8141 109.6466 109.0337 110.0334 109.7204 109.5726 122.421 119.2242 118.347 108.9992 112.7924 111.0056 108.2162 107.9908 107.6893 109.7588 111.0833 111.2881 108.6338 108.6555 107.3317 112.4724 111.3292 108.9029 108.4799 107.5868 107.902 110.92 112.0428 106.7291 108.4957 108.5842 110.0118 120.509 123.2968 116.1933 109.4477 110.6477 110.0162 108.9776 106.624 111.029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 1 1 1 3 3 3 4 4 20 20 21 21 2 2 2 8 8 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 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 1 8 1 8 1 8 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 20 21 9 20 21 2 10 2 10 2 10 22 23 24 22 23 -120.8362 58.1367 -0.4446 178.5283 119.5184 -61.5087 -175.4832 -55.2646 65.6928 64.3644 -175.417 -54.4596 -56.2658 63.9527 -175.0898 -178.3947 -58.2389 61.2911 -58.7473 61.4085 -179.0615 61.9719 -177.8723 -58.3423 63.8488 -58.1405 -176.9902 -55.2336 -177.2228 63.9274 -176.1425 61.8683 -56.9815 70.7062 -167.8823 -47.4037 -108.3004 13.1111 133.5898 104.2459 -75.4217 -19.2269 161.1056 -138.7765 41.5559 108.4858 -11.6203 -134.6722 -71.8569 168.037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 1.13252 0.85914 0.97993 0.85308 1.34809 1.08683 0.94358 0.40784 0.19844 0.33081 1.13253 0.85914 0.98051 0.85275 1.34914 1.07943 0.94946 0.42000 0.21325 0.31820 1.17434 0.81395 0.72842 0.48517 0.85949 0.87645 0.85558 0.04032 -0.01695 -0.02363 1.17464 0.81377 0.78956 0.37520 0.92441 0.86223 0.66830 0.03608 0.01245 0.18067 1.17423 0.81425 0.72549 0.70088 0.92918 0.91186 0.87790 0.24035 0.20525 0.14810 1.17422 0.81427 0.72575 0.69530 0.88701 0.89845 0.93578 0.18112 0.15074 0.25338 1.17423 0.81426 0.72581 0.70100 0.92459 0.89658 0.90081 0.22070 0.18867 0.18559 1.17415 0.81405 0.72710 0.65722 0.88434 0.92256 0.92975 0.09454 0.19086 0.19215 1.17462 0.81390 0.79393 0.32194 0.92092 0.85553 0.68694 0.05741 0.02443 0.14747 1.17417 0.81424 0.73006 0.69723 0.90573 0.92352 0.92885 0.18251 0.20595 0.20336 0.51278 0.25730 0.51775 0.28133 0.51382 0.24867 0.51452 0.28103 0.51218 0.25361 0.51262 0.25679 0.51768 0.26144 0.51455 0.25541 0.51275 0.26001 0.51256 0.23809 0.50619 0.23690 0.50942 0.25663 0.50809 0.22793 0.50952 0.26010 -0.9548 -5.3129 -0.4227 5.4145 -58.1402 -67.8667 -59.8280 -6.2766 -2.6335 0.2451 3.8048 -5.9217 2.1170 -6.2766 -2.6335 0.2451 15.8846 7.0070 -4.4022 0.8316 -10.8388 -4.8636 5.9818 5.4248 2.1141 -2.5047 -1654.8132 -458.1903 -261.6750 -3.8228 -10.6432 10.3111 -2.8992 5.9718 0.0137 -376.5352 -328.7724 -117.3200 -11.4019 -0.0702 -1.7953 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:10,5,6,7,8,9,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,9.1,10.1/rA:24O1O1CC3CCCCC3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s3;s4;s2s8;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.131173 0.000000 2.463034 4.081128 0.000000 1.260669 3.396502 1.545388 0.000000 3.512718 3.499991 1.558755 2.524216 0.000000 2.769492 5.343941 1.547159 2.527783 2.544744 0.000000 3.507736 4.873604 1.559545 2.528317 2.549990 2.538209 0.000000 2.427519 2.439395 2.656699 1.548390 3.107703 3.974202 3.145367 0.000000 3.102150 1.258454 3.633587 2.549208 3.550939 4.828336 4.459160 1.546320 0.000000 3.219414 2.445240 4.609094 3.258549 4.732064 5.512668 5.574503 2.600266 1.516576 0.000000 4.442663 4.446111 2.184998 3.481933 1.105615 2.808369 2.742481 4.102920 4.616580 5.833465 0.000000 3.903729 2.742785 2.231906 2.766432 1.103872 3.525581 2.862187 2.747314 3.038820 4.418908 1.789961 0.000000 3.523803 3.451091 2.210255 2.824851 1.104894 2.758270 3.520261 3.507471 3.552981 4.509942 1.788235 1.783402 0.000000 3.866891 6.015355 2.184462 3.490437 2.769872 1.105382 2.788280 4.818375 5.667235 6.479061 2.578633 3.812352 3.058503 0.000000 2.696741 5.283485 2.199915 2.769575 2.811126 1.103471 3.510979 4.239645 4.779526 5.254420 3.208172 3.811674 2.570728 1.794154 0.000000 2.736496 6.004628 2.202790 2.797603 3.517719 1.103854 2.780898 4.276585 5.302090 5.830647 3.811334 4.395904 3.792096 1.794708 1.778167 0.000000 3.979099 4.455445 2.229220 2.835620 2.788489 3.519482 1.104646 2.866063 4.167137 5.431977 3.044830 2.656012 3.835753 3.789477 4.389440 3.823511 0.000000 3.470570 5.548422 2.215442 2.772298 3.524154 2.814215 1.105406 3.463266 4.923272 5.849386 3.779322 3.864461 4.388309 3.185734 3.820060 2.603348 1.793395 0.000000 4.409425 5.639241 2.184185 3.484652 2.805153 2.736955 1.105273 4.171462 5.380097 6.547928 2.541386 3.251087 3.789113 2.526770 3.768087 3.067986 1.783166 1.787366 0.000000 3.328744 2.559125 2.729570 2.210095 2.940830 4.234400 2.797076 1.099573 2.163087 3.493052 3.767130 2.327397 3.602304 4.885803 4.682181 4.626886 2.176241 3.295890 3.729093 0.000000 2.629726 3.228273 3.423216 2.145968 4.140238 4.598235 3.669777 1.105530 2.168624 2.722268 5.100641 3.822184 4.550652 5.510402 4.900909 4.655853 3.377599 3.674615 4.762676 1.806449 0.000000 3.787538 3.087231 5.295062 3.854221 5.564512 6.264081 6.045148 2.950898 2.155351 1.107667 6.657234 5.166061 5.480155 7.259019 6.112417 6.452928 5.797088 6.190181 7.083722 3.784669 2.672497 0.000000 4.065966 2.604197 5.335500 4.122461 5.204126 6.172161 6.418394 3.532161 2.165355 1.100688 6.276505 4.864976 4.796159 7.087201 5.772423 6.596528 6.273573 6.793215 7.325464 4.315121 3.785696 1.797610 0.000000 2.461541 3.226228 4.313209 2.895246 4.688481 4.954220 5.390880 2.758468 2.161039 1.105569 5.784590 4.629036 4.405271 5.988084 4.607984 5.151101 5.459391 5.542786 6.360411 3.809415 2.809166 1.774795 1.818552 0.000000 2.0822769 0.8541565 0.7484383 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 3781 LenP2D= 13406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.39D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.731823947729 -462.841517855415 -0.109693907686 -462.940462367276 -0.098944511861 -462.369223351911 0.571239015366 -463.028662036061 -0.659438684150 -463.068089192275 -0.039427156214 -463.073292902226 -0.005203709951 -463.073353736490 -0.000060834265 -463.073356836337 -0.000003099847 -463.073357662795 -0.000000826458 -463.073549570331 -0.000191907536 -463.073549745004 -0.000000174673 -463.073549676940 0.000000068064 -463.073549770857 -0.000000093917 -463.073549774310 -0.000000003453 -463.073549774351 -0.000000000041 -463.073549774401 -0.000000000050 -463.073549774404 -0.000000000003 -463.073549774 18 4.613185922335e+02 -2.181386093399e+03 7.064875167359e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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. -3.75650091e-01 -2.09024062e+00 -1.66309799e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001779100 0.031452869 -0.010162304 0.007492796 0.033384821 0.014971100 -0.004535981 -0.003087228 0.006342461 -0.008147438 -0.015602276 0.006837716 0.003479721 -0.000905920 0.006490648 0.001149371 0.004946780 -0.003581250 0.001137980 -0.002348940 -0.007847377 -0.004448280 -0.000323456 0.000040869 0.001727949 -0.010610744 -0.003385747 0.003231824 0.001692171 -0.002888896 -0.005843916 -0.000234061 0.000149586 0.004189162 -0.006691235 -0.000349959 0.001180250 0.004030767 0.005456095 -0.004669193 -0.005107303 0.001473581 0.002144596 0.003820360 0.002765001 0.000621264 0.003661807 -0.004168564 0.004002752 -0.005619871 0.000547984 -0.001573200 0.002561379 -0.006555570 -0.005612368 -0.001311142 0.002162424 -0.003208438 -0.011416788 0.000433947 0.000740612 -0.007399290 -0.006706609 0.000258741 -0.009403032 0.002339157 0.003759363 0.002395804 0.001906376 0.001143334 -0.007885471 -0.006270670 0.033384821 0.007545629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -463.091511533945 -463.091557322298 -0.000045788352 -463.091556805250 0.000000517048 -463.091490047699 0.000066757551 -463.091489531932 0.000000515767 -463.091490280317 -0.000000748386 -463.091490309308 -0.000000028991 -463.091490314830 -0.000000005521 -463.091490314879 -0.000000000050 -463.091490314975 -0.000000000096 -463.091490314977 -0.000000000002 -463.091490315 11 4.607620241864e+02 -2.183242866936e+03 7.076662676158e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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 -18.769022 -18.766232 -10.004579 -10.002303 -9.933120 -9.921262 -9.900562 -9.900386 -9.892526 -9.884659 -0.966921 -0.960509 -0.754123 -0.714596 -0.662220 -0.628982 -0.619385 -0.563580 -0.492828 -0.461812 -0.439593 -0.427339 -0.412664 -0.399504 -0.392885 -0.390595 -0.369528 -0.359600 -0.348556 -0.342050 -0.339917 -0.328489 -0.324566 -0.319753 -0.313792 -0.296702 -0.294362 -0.215713 -0.207285 -0.088172 -0.061625 0.066753 0.088170 0.103570 0.106163 0.111247 0.115743 0.122021 0.124304 0.142054 0.148318 0.152778 0.154352 0.164366 0.166500 0.172883 0.186628 0.195622 0.205114 0.211544 0.221457 0.235864 0.242215 0.258496 0.275888 0.277052 0.283147 0.295223 0.306203 0.323251 0.330349 0.337112 0.356742 0.379340 0.382693 0.393718 0.402254 0.412032 0.430147 0.457953 0.469327 0.479713 0.503987 0.520274 0.538283 0.543662 0.561694 0.625072 0.637957 0.726907 0.757191 0.767280 0.797659 0.831661 0.850178 0.871979 0.882972 0.943145 0.950289 0.966939 0.982139 1.047292 1.048970 1.072746 1.084745 1.096895 1.119797 1.135458 1.142455 1.157017 1.194740 1.206794 1.258543 1.287523 1.330695 1.353760 1.629215 1.695329 22.376259 22.478866 22.569853 22.606589 22.620440 22.624983 22.639125 22.677538 41.511512 41.541681 29.116704 29.117038 15.957698 15.956503 15.959528 15.953935 15.954487 15.956640 15.956466 15.956526 2.604926 2.672805 1.431968 1.535038 1.428435 1.339156 1.368780 1.529219 1.636936 1.452436 1.118254 1.216354 1.421886 1.043877 1.594779 1.103940 1.502920 1.381084 1.366701 1.197200 1.231445 1.561441 1.244092 1.549941 1.581023 1.376984 1.374235 2.327429 2.302204 2.055233 2.125201 1.130256 1.182528 1.134967 1.133617 1.101997 1.195876 1.202659 1.174817 1.226790 1.229943 1.013086 1.205439 1.074216 0.906330 1.130969 1.169902 1.272995 1.106822 1.365787 1.464269 1.728709 1.402004 1.362183 1.425075 1.232327 1.216334 1.258206 2.143497 1.396104 2.061332 1.693703 2.208790 1.859079 1.513338 1.556373 2.726949 2.471253 1.886443 2.389204 2.376380 2.518392 2.360103 2.045751 2.335775 2.303011 2.099231 2.131485 2.164958 2.447215 2.477962 2.528116 2.684530 2.549784 2.821967 2.893345 2.973604 3.032584 3.048726 3.089827 2.800812 2.784853 2.668886 2.652025 2.723435 2.630500 2.601000 2.652708 2.636761 2.657878 2.625806 2.696219 2.774373 2.680204 2.875200 2.936258 5.084082 5.190993 57.415612 57.411327 57.399463 57.376675 57.396649 57.395848 57.398774 57.382924 105.846766 105.842792 4.607620241864D+02 PT2026.600S 2017-06-13T06:09:39.000+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 -0.140254 -0.154407 0.206858 0.162687 -0.727509 -0.716026 -0.732239 -0.586717 0.202917 -0.765617 0.229925 0.200917 0.237514 0.204445 0.234207 0.230586 0.220875 0.230037 0.227236 0.249357 0.256910 0.233949 0.263973 0.230377 0.00000 -9.92126 -9.90056 -9.90039 -9.89253 -9.88466 -0.96692 -0.96051 -0.75412 -0.71460 -0.66222 -0.62898 -0.61939 -0.56358 -0.49283 -0.46181 -0.43959 -0.42734 -0.41266 -0.39950 -0.39289 -0.39059 -0.36953 -0.35960 -0.34856 -0.34205 -0.33992 -0.32849 -0.32457 -0.31975 -0.31379 -0.29670 -0.29436 -0.21571 -0.20728 -0.08817 -0.06162 0.06675 0.08817 0.10357 0.10616 0.11125 0.11574 0.12202 0.12430 0.14205 0.14832 0.15278 0.15435 0.16437 0.16650 0.17288 0.18663 0.19562 0.20511 0.21154 0.22146 0.23586 0.24221 0.25850 0.27589 0.27705 0.28315 0.29522 0.30620 0.32325 0.33035 0.33711 0.35674 0.37934 0.38269 0.39372 0.40225 0.41203 0.43015 0.45795 0.46933 0.47971 0.50399 0.52027 0.53828 0.54366 0.56169 0.62507 0.63796 0.72691 0.75719 0.76728 0.79766 0.83166 0.85018 0.87198 0.88297 0.94314 0.95029 0.96694 0.98214 1.04729 1.04897 1.07275 1.08475 1.09689 1.11980 1.13546 1.14245 1.15702 1.19474 1.20679 1.25854 1.28752 1.33069 1.35376 1.62922 1.69533 22.37626 22.47887 22.56985 22.60659 22.62044 22.62498 22.63913 22.67754 41.51151 41.54168 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 -18.76902 -18.76623 -10.00458 -10.00230 -9.93312 -9.92126 -9.90056 -9.90039 -9.89253 -9.88466 -0.96692 -0.96051 -0.75412 -0.71460 -0.66222 -0.62898 -0.61939 -0.56358 -0.49283 -0.46181 -0.43959 -0.42734 -0.41266 -0.39950 -0.39289 -0.39059 -0.36953 -0.35960 -0.34856 -0.34205 -0.33992 -0.32849 -0.32457 -0.31975 -0.31379 -0.29670 -0.29436 -0.21571 -0.20728 -0.08817 -0.06162 0.06675 0.08817 0.10357 0.10616 0.11125 0.11574 0.12202 0.12430 0.14205 0.14832 0.15278 0.15435 0.16437 0.16650 0.17288 0.18663 0.19562 0.20511 0.21154 0.22146 0.23586 0.24221 0.25850 0.27589 0.27705 0.28315 0.29522 0.30620 0.32325 0.33035 0.33711 0.35674 0.37934 0.38269 0.39372 0.40225 0.41203 0.43015 0.45795 0.46933 0.47971 0.50399 0.52027 0.53828 0.54366 0.56169 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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 1.13254 0.85914 0.97734 0.86275 1.26592 1.11275 0.98837 0.40049 0.26758 0.32977 1.13256 0.85913 0.97896 0.86323 1.24996 1.04879 1.06326 0.42651 0.34339 0.23907 1.17440 0.81398 0.72914 0.50410 0.83946 0.87359 0.85403 0.04632 -0.01700 -0.00131 1.17476 0.81373 0.79599 0.39144 0.88940 0.83375 0.68856 0.05247 0.02907 0.15010 1.17425 0.81429 0.72325 0.71522 0.92920 0.93085 0.84518 0.21364 0.24176 0.12129 1.17425 0.81429 0.72477 0.70374 0.90271 0.87405 0.92876 0.20216 0.13849 0.23424 1.17427 0.81428 0.72512 0.70625 0.90090 0.88597 0.91213 0.20627 0.16781 0.20882 1.17424 0.81409 0.72742 0.69801 0.88552 0.89946 0.91442 0.14068 0.16202 0.18356 1.17473 0.81389 0.79784 0.34996 0.84917 0.74302 0.82772 0.05653 0.11248 0.03978 1.17419 0.81430 0.72704 0.70993 0.89283 0.90968 0.94083 0.16717 0.19122 0.23824 0.50929 0.27400 0.51013 0.24078 0.51003 0.26551 0.51039 0.28536 0.50948 0.26090 0.50956 0.26521 0.51233 0.27466 0.51021 0.26457 0.50905 0.26530 0.51002 0.24010 0.50349 0.25277 0.50186 0.26253 0.50596 0.24400 0.49945 0.21744 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 -0.196641 -0.204862 0.183299 0.180728 -0.708920 -0.697461 -0.701809 -0.599413 0.234885 -0.765428 0.216707 0.249091 0.224459 0.204254 0.229615 0.225228 0.213013 0.225212 0.225657 0.249883 0.243742 0.235616 0.250041 0.283107 0.00000 -4.78680699e-01 -3.55093802e-01 -5.34614701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2167 -0.9026 -1.3589 2.0350 -56.1857 -65.2522 -67.2960 2.6206 -4.9432 7.9785 6.7256 -2.3409 -4.3847 2.6206 -4.9432 7.9785 22.1115 79.4316 -17.3374 -0.2643 29.0214 -11.5062 -4.9553 31.9781 -8.4282 12.3715 -1355.6747 -493.6155 -411.4188 81.9044 -78.6747 83.1713 69.9591 -65.8439 75.5463 -335.5393 -314.8793 -165.5385 38.7432 -34.8971 37.6878 0 -463.0914903 6.633E-9 2.662E-5 5.0003104,-1.740404,-3.2599064,1.9483363,-3.6751292,5.9318314 C01 [X(C8H14O2)] -0.4786807 -0.3550938 -0.5346147 @ -0.000017735 -0.000000413 0.000024448 0.000018036 -0.000028053 0.000026317 0.000001355 -0.000042646 -0.000044532 -0.000070932 0.000040537 -0.000060141 -0.000047178 0.000016486 0.000034761 0.000004834 -0.000041737 -0.000032768 0.000004159 0.000029873 0.000058820 0.000033255 -0.000043654 -0.000090393 0.000029388 0.000047708 0.000000895 -0.000012748 0.000040868 0.000017122 0.000010027 0.000000226 -0.000008556 0.000021357 -0.000008698 0.000000720 0.000012540 0.000011849 0.000002795 -0.000009498 0.000002243 0.000004058 -0.000006832 0.000012158 0.000018694 0.000013124 -0.000007316 0.000007545 0.000008773 -0.000002700 -0.000015854 0.000002943 -0.000014383 -0.000007350 0.000008370 -0.000009083 0.000007467 0.000013585 0.000006106 0.000047448 -0.000007671 0.000018843 0.000022846 0.000004761 -0.000015689 -0.000012715 -0.000008848 -0.000002738 0.000003038 -0.000005065 -0.000009788 -0.000004663 128.08440000000002 AuxInfo=1/0/N:10,5,6,7,8,9,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,9.1,10.1/rA:24O1O1CC3CCCCC3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s3;s4;s2s8;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000081741 EM64L-G09RevD.01 13-Jun-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:10,5,6,7,8,9,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,9.1,10.1/rA:24O1O1CC3CCCCC3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s3;s4;s2s8;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16585.inp" -scrdir="/scratch/" chk=000081741-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 000081741 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| 0.000198 0.000058 0.038401 0.011351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.290209e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 551.7230488510 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:10,5,6,7,8,9,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,9.1,10.1/rA:24O1O1CC3CCCCC3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s3;s4;s2s8;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.131174 0.000000 2.463035 4.081128 0.000000 1.260669 3.396503 1.545388 0.000000 3.512719 3.499991 1.558756 2.524216 0.000000 2.769492 5.343941 1.547158 2.527783 2.544743 0.000000 3.507737 4.873604 1.559545 2.528317 2.549990 2.538210 0.000000 2.427519 2.439395 2.656699 1.548391 3.107704 3.974202 3.145367 0.000000 3.102150 1.258454 3.633587 2.549208 3.550939 4.828335 4.459159 1.546320 0.000000 3.219414 2.445240 4.609094 3.258549 4.732065 5.512668 5.574503 2.600265 1.516577 0.000000 4.442664 4.446112 2.184998 3.481934 1.105615 2.808369 2.742482 4.102921 4.616580 5.833466 0.000000 3.903729 2.742786 2.231906 2.766432 1.103872 3.525580 2.862186 2.747314 3.038820 4.418909 1.789961 0.000000 3.523803 3.451092 2.210255 2.824851 1.104894 2.758270 3.520261 3.507471 3.552980 4.509942 1.788236 1.783402 0.000000 3.866891 6.015356 2.184462 3.490438 2.769872 1.105382 2.788281 4.818376 5.667234 6.479061 2.578633 3.812352 3.058503 0.000000 2.696741 5.283486 2.199915 2.769576 2.811126 1.103471 3.510980 4.239646 4.779525 5.254420 3.208173 3.811674 2.570728 1.794154 0.000000 2.736497 6.004629 2.202789 2.797603 3.517720 1.103854 2.780899 4.276586 5.302090 5.830647 3.811334 4.395904 3.792096 1.794708 1.778167 0.000000 3.979100 4.455445 2.229220 2.835620 2.788489 3.519482 1.104646 2.866063 4.167137 5.431977 3.044830 2.656012 3.835753 3.789477 4.389440 3.823512 0.000000 3.470571 5.548423 2.215443 2.772298 3.524154 2.814215 1.105407 3.463266 4.923272 5.849387 3.779323 3.864461 4.388309 3.185735 3.820062 2.603349 1.793395 0.000000 4.409425 5.639241 2.184184 3.484652 2.805153 2.736954 1.105273 4.171462 5.380096 6.547928 2.541386 3.251087 3.789114 2.526770 3.768088 3.067986 1.783167 1.787366 0.000000 3.328743 2.559126 2.729570 2.210095 2.940830 4.234400 2.797075 1.099573 2.163087 3.493052 3.767130 2.327397 3.602305 4.885803 4.682181 4.626886 2.176240 3.295890 3.729093 0.000000 2.629726 3.228274 3.423216 2.145968 4.140239 4.598235 3.669777 1.105530 2.168625 2.722268 5.100641 3.822183 4.550652 5.510403 4.900909 4.655854 3.377599 3.674615 4.762676 1.806448 0.000000 3.787538 3.087231 5.295063 3.854221 5.564513 6.264082 6.045148 2.950897 2.155351 1.107667 6.657234 5.166060 5.480155 7.259019 6.112418 6.452929 5.797088 6.190181 7.083721 3.784669 2.672497 0.000000 4.065966 2.604197 5.335501 4.122461 5.204126 6.172161 6.418394 3.532161 2.165355 1.100688 6.276505 4.864975 4.796159 7.087201 5.772423 6.596528 6.273573 6.793215 7.325464 4.315121 3.785697 1.797610 0.000000 2.461541 3.226228 4.313209 2.895247 4.688482 4.954220 5.390880 2.758468 2.161039 1.105569 5.784590 4.629036 4.405271 5.988084 4.607984 5.151101 5.459391 5.542787 6.360412 3.809415 2.809167 1.774796 1.818551 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:10,5,6,7,8,9,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,9.1,10.1/rA:24O1O1CC3CCCCC3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s3;s4;s2s8;s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0822764 0.8541564 0.7484382 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= 3781 LenP2D= 13406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.39D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.773921460442 -462.878309665743 -0.104388205301 -462.972853764540 -0.094544098798 -462.410640077347 0.562213687194 -463.045437349089 -0.634797271742 -463.087421234992 -0.041983885903 -463.091458107580 -0.004036872588 -463.091541270250 -0.000083162670 -463.091546509545 -0.000005239294 -463.091516441165 0.000030068380 -463.091516220128 0.000000221036 -463.091516588045 -0.000000367917 -463.091516628842 -0.000000040797 -463.091516632886 -0.000000004044 -463.091516633043 -0.000000000157 -463.091516633147 -0.000000000103 -463.091516633151 -0.000000000005 -463.091516633 17 4.607617994353e+02 -2.183242497644e+03 7.076661327245e+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=35174343. 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= 1.45D+02 4.86D+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= 6.38D+01 1.35D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 3.13D-02 2.22D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 1.36D-05 3.72D-04. 33 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 8.12D-10 2.43D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 3.50D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 324 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.076 0.608 92.711 1.476 1.072 77.374 153.866 11.729 193.228 4.629 5.291 125.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT752.600S 2017-06-13T06:12:59.000+02:00 -18.76902 -18.76623 -10.00459 -10.00231 -9.93312 -9.92127 -9.90057 -9.90038 -9.89254 -9.88467 -0.96692 -0.96051 -0.75412 -0.71460 -0.66222 -0.62898 -0.61939 -0.56358 -0.49283 -0.46182 -0.43959 -0.42735 -0.41267 -0.39950 -0.39289 -0.39060 -0.36953 -0.35960 -0.34855 -0.34205 -0.33992 -0.32849 -0.32457 -0.31975 -0.31379 -0.29670 -0.29436 -0.21571 -0.20729 -0.08819 -0.06162 0.06675 0.08816 0.10357 0.10616 0.11123 0.11574 0.12202 0.12429 0.14205 0.14832 0.15277 0.15435 0.16437 0.16650 0.17288 0.18662 0.19560 0.20511 0.21154 0.22145 0.23585 0.24221 0.25848 0.27588 0.27704 0.28315 0.29522 0.30619 0.32324 0.33033 0.33708 0.35675 0.37933 0.38269 0.39372 0.40225 0.41202 0.43016 0.45796 0.46932 0.47972 0.50395 0.52027 0.53824 0.54363 0.56167 0.62505 0.63793 0.72689 0.75714 0.76728 0.79767 0.83165 0.85016 0.87198 0.88296 0.94314 0.95030 0.96694 0.98213 1.04729 1.04896 1.07274 1.08474 1.09689 1.11980 1.13545 1.14245 1.15701 1.19473 1.20680 1.25854 1.28752 1.33068 1.35375 1.62920 1.69531 22.37625 22.47886 22.56985 22.60658 22.62044 22.62498 22.63912 22.67754 41.51151 41.54168 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 -0.196640 -0.204816 0.183128 0.180646 -0.708845 -0.697539 -0.701673 -0.599212 0.234662 -0.765357 0.216700 0.249108 0.224451 0.204280 0.229618 0.225258 0.212999 0.225189 0.225636 0.249875 0.243767 0.235611 0.250031 0.283122 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 -0.196640 -0.204816 0.183128 0.180646 -0.018586 -0.038384 -0.037849 -0.105570 0.234662 0.003408 0.00000 4.75117250e-01 1.24189350e-02 6.44193214e-01 1.07076361e+02 6.07867677e-01 9.27111640e+01 1.47607031e+00 1.07220071e+00 7.73741704e+01 -16.3725 0.0003 0.0004 0.0008 6.8225 7.9467 47.3493 52.7981 80.3538 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 47.2197 52.6531 80.2613 153.3729 159.5679 178.5287 221.8582 229.7555 242.5158 264.9631 317.2484 338.8997 365.6902 382.6579 445.2477 476.1702 514.7527 565.6858 635.8967 734.4991 807.1600 827.9532 896.8514 929.8466 937.6312 951.0983 968.0556 1006.7571 1024.4645 1030.6917 1059.1813 1151.4078 1191.7511 1210.0141 1219.0240 1245.0594 1279.0303 1374.7667 1377.2933 1384.2072 1406.2106 1438.4448 1447.3950 1452.8184 1456.1823 1463.0800 1466.8348 1476.2801 1482.6897 1495.5825 1596.1075 1637.7766 2978.9130 2979.4585 2982.5638 2990.8778 3022.5884 3062.1177 3075.9497 3078.2263 3080.5146 3088.9317 3091.3362 3097.4192 3118.9766 3125.1074 4.1152 3.6318 4.7284 4.4490 1.0351 1.1483 1.5459 2.4104 1.1493 1.3676 2.8772 2.9893 2.2616 2.2195 2.5649 3.5756 3.4919 3.2697 3.3536 4.2408 3.8009 2.5487 1.8265 1.7628 1.6043 1.2238 1.8545 1.4444 1.6294 1.6675 2.1145 1.5959 2.4588 2.2630 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