Gaussian 09 GINC-KIMIK2064 CBGUSER 000094189 EM64L-G09RevD.01 21-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:9,8,10,6,5,4,3,7,2,1/CRV:8.3,9.1/rA:26OO1CCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s5;s6;s1;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4349.inp" -scrdir="/scratch/" chk=000094189.chk nprocshared=4 mem=3GB #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 000094189 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 16 16 12 12 12 12 12 12 12 12 1 1 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 7 10 7 4 5 7 11 6 12 13 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 1.3633 1.4309 1.2255 1.5395 1.5383 1.5209 1.0983 1.5318 1.0973 1.0975 1.5235 1.0966 1.097 1.521 1.0961 1.0956 1.0946 1.0946 1.0942 1.0946 1.0946 1.0947 1.0932 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 4 4 4 5 5 7 3 3 3 6 6 12 3 3 3 8 8 14 4 4 4 9 9 16 1 1 2 5 5 5 18 18 19 6 6 6 21 21 22 1 1 1 24 24 25 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 5 7 11 7 11 11 6 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 2 3 3 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 115.5631 110.7851 111.203 108.2885 110.9955 108.2881 107.1272 112.6287 110.3539 108.9667 109.3126 108.7217 106.6664 112.785 110.6885 109.2656 108.9418 108.2118 106.7389 111.4051 109.8347 110.3497 109.074 108.7753 107.2997 125.8002 111.067 123.1328 110.9923 110.0514 111.5178 107.9968 108.4212 107.734 110.2535 111.0198 110.9785 108.0646 108.0867 108.3318 108.1194 110.2413 110.2461 108.7145 108.7153 110.736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 10 10 7 7 7 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 5 5 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 3 24 25 26 6 12 13 6 12 13 6 12 13 8 14 15 8 14 15 8 14 15 1 2 1 2 1 2 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 -0.0051 179.9039 -179.9896 61.2938 -61.2693 -173.5159 64.0174 -52.7877 62.545 -59.9216 -176.7268 -54.8997 -177.3664 65.8285 173.592 -64.0655 53.2003 -62.3502 59.9923 177.2581 54.9756 177.3181 -65.4161 61.9882 -118.1 -61.8312 118.0806 -179.8637 0.0481 176.8772 55.911 -62.1851 -60.0725 178.9614 60.8653 56.0087 -64.9575 176.9464 -56.9873 -176.4811 64.0173 179.6948 60.2009 -59.3007 64.0067 -55.4871 -174.9887 179.9561 -60.3164 60.2275 -58.6339 61.0936 -178.3625 58.1016 177.8291 -61.6269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4117 LenP2D= 14247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.56D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00269 0.00346 0.00453 0.00488 0.00491 0.01282 0.02177 0.03347 0.03433 0.03582 0.03795 0.04200 0.04615 0.04781 0.04831 0.04885 0.05516 0.05551 0.05571 0.05603 0.05898 0.08272 0.08355 0.08547 0.10073 0.10724 0.12198 0.12355 0.12401 0.13599 0.15766 0.16000 0.16000 0.16000 0.16000 0.16023 0.16065 0.16327 0.16968 0.18034 0.20796 0.21964 0.21975 0.22687 0.24599 0.25518 0.28514 0.28734 0.29271 0.29465 0.30146 0.31190 0.33647 0.33956 0.33997 0.34025 0.34079 0.34091 0.34169 0.34216 0.34252 0.34278 0.34283 0.34305 0.34325 0.34339 0.34354 0.34596 0.38518 0.48750 0.81509 RFO step: Lambda=-4.32953509D-07. 1 2 0.00055065 0.00000035 0.00000135 0.00000131 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.65066 2.79914 2.36770 2.93938 2.94067 2.88308 2.09295 2.92011 2.09268 2.09611 2.91595 2.09068 2.09404 2.91694 2.09503 2.09439 2.08982 2.08830 2.08935 2.08860 2.09093 2.09073 2.07687 2.08481 2.08482 2.01858 1.94169 1.93810 1.90439 1.93783 1.90169 1.83665 1.99269 1.90002 1.88161 1.91379 1.90500 1.86640 1.98656 1.89583 1.87798 1.91987 1.91202 1.86745 1.96108 1.90953 1.91309 1.91521 1.90909 1.85270 2.13191 1.94231 2.20897 1.94202 1.93487 1.94519 1.88377 1.87670 1.87846 1.94429 1.93883 1.93680 1.88112 1.88176 1.87831 1.83038 1.92587 1.92694 1.94019 1.94025 1.89986 0.00352 -3.13877 -3.13862 1.05376 -1.04718 -3.08575 1.05275 -0.96596 1.02963 -1.11506 -3.13377 -0.98707 -3.13176 1.13271 3.08542 -1.05258 0.96329 -1.02980 1.11538 3.13125 0.98515 3.13033 -1.13698 1.08992 -2.05241 -1.08009 2.06077 -3.13500 0.00585 3.10139 0.96961 -1.05528 -1.04461 3.10679 1.08190 0.99458 -1.13721 3.12109 -1.00424 -3.10084 1.09035 -3.13622 1.05037 -1.04162 1.09888 -0.99771 -3.08971 3.13727 -1.04848 1.04040 -1.01735 1.08008 -3.11423 1.00849 3.10592 -1.08838 0.00014 0.00018 -0.00037 0.00005 0.00000 0.00004 0.00002 0.00008 0.00005 0.00003 0.00007 0.00003 0.00004 0.00008 0.00004 0.00003 0.00004 0.00007 0.00004 0.00005 0.00004 0.00004 0.00008 0.00002 0.00002 -0.00006 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00007 0.00008 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00008 -0.00001 0.00002 0.00000 0.00004 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00042 -0.00019 0.00004 0.00006 -0.00014 -0.00007 -0.00009 -0.00007 -0.00007 -0.00009 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00024 -0.00009 0.00006 -0.00012 0.00006 -0.00012 0.00022 0.00006 0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00005 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00007 -0.00003 -0.00002 0.00003 0.00001 0.00004 -0.00005 0.00002 -0.00005 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00010 -0.00010 0.00003 0.00004 0.00016 -0.00034 0.00040 0.00008 0.00011 0.00005 0.00005 0.00004 0.00006 0.00000 -0.00001 0.00000 -0.00023 -0.00024 -0.00023 -0.00018 -0.00015 -0.00017 -0.00012 -0.00010 -0.00012 0.00010 0.00013 0.00011 -0.00032 0.00047 -0.00029 0.00050 -0.00030 0.00048 -0.00007 -0.00005 -0.00007 -0.00004 -0.00002 -0.00004 -0.00010 -0.00008 -0.00010 -0.00016 -0.00013 -0.00009 -0.00021 -0.00018 -0.00014 -0.00017 -0.00014 -0.00010 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00025 0.00037 -0.00030 0.00013 -0.00003 0.00017 0.00010 0.00030 0.00018 0.00014 0.00025 0.00015 0.00017 0.00027 0.00017 0.00013 0.00018 0.00025 0.00016 0.00020 0.00018 0.00018 0.00027 0.00010 0.00010 -0.00028 -0.00008 -0.00002 0.00003 0.00015 0.00001 -0.00008 -0.00007 0.00000 -0.00011 0.00008 0.00004 0.00008 -0.00014 -0.00001 -0.00003 0.00004 0.00007 0.00008 0.00001 0.00010 -0.00006 -0.00004 -0.00009 0.00007 -0.00011 -0.00031 0.00042 0.00010 0.00001 0.00002 -0.00007 0.00001 -0.00008 -0.00002 0.00003 0.00005 -0.00004 -0.00005 0.00003 -0.00036 -0.00014 -0.00012 -0.00003 0.00000 0.00061 0.00006 0.00027 0.00048 0.00080 0.00021 0.00021 0.00016 0.00013 0.00009 0.00005 0.00002 0.00019 0.00014 0.00011 -0.00002 -0.00008 0.00000 0.00000 -0.00006 0.00002 -0.00002 -0.00007 0.00000 0.00060 0.00081 0.00061 0.00083 0.00057 0.00079 -0.00019 -0.00022 -0.00034 -0.00019 -0.00022 -0.00033 -0.00003 -0.00006 -0.00018 -0.00029 -0.00028 -0.00020 -0.00020 -0.00019 -0.00011 -0.00037 -0.00036 -0.00027 -0.00014 -0.00018 -0.00010 -0.00003 -0.00007 0.00001 -0.00001 -0.00005 0.00003 0.00052 0.00079 -0.00050 0.00017 0.00003 0.00003 0.00003 0.00021 0.00011 0.00007 0.00016 0.00008 0.00010 0.00021 0.00010 0.00006 0.00011 0.00018 0.00010 0.00013 0.00010 0.00010 0.00018 0.00000 0.00000 -0.00052 -0.00017 0.00004 -0.00009 0.00021 -0.00011 0.00013 -0.00001 0.00001 -0.00011 0.00004 0.00001 0.00006 -0.00009 0.00001 -0.00005 0.00002 0.00005 0.00007 0.00001 0.00011 -0.00002 -0.00006 -0.00011 0.00007 -0.00004 -0.00035 0.00040 0.00014 0.00002 0.00005 -0.00012 0.00003 -0.00014 0.00001 0.00004 0.00006 -0.00007 -0.00007 0.00002 -0.00040 -0.00024 -0.00022 0.00000 0.00004 0.00077 -0.00028 0.00067 0.00056 0.00091 0.00026 0.00026 0.00020 0.00019 0.00009 0.00003 0.00002 -0.00004 -0.00010 -0.00011 -0.00020 -0.00023 -0.00018 -0.00013 -0.00016 -0.00010 0.00009 0.00006 0.00011 0.00028 0.00128 0.00032 0.00133 0.00027 0.00127 -0.00027 -0.00028 -0.00041 -0.00022 -0.00024 -0.00037 -0.00013 -0.00014 -0.00028 -0.00045 -0.00041 -0.00029 -0.00041 -0.00037 -0.00025 -0.00054 -0.00049 -0.00037 -0.00013 -0.00018 -0.00009 -0.00003 -0.00007 0.00001 -0.00003 -0.00008 0.00001 2.65117 2.79993 2.36720 2.93955 2.94070 2.88312 2.09299 2.92033 2.09279 2.09618 2.91611 2.09076 2.09414 2.91714 2.09512 2.09445 2.08992 2.08848 2.08945 2.08873 2.09103 2.09083 2.07705 2.08481 2.08482 2.01805 1.94152 1.93814 1.90431 1.93804 1.90158 1.83678 1.99269 1.90003 1.88150 1.91383 1.90501 1.86645 1.98647 1.89584 1.87793 1.91989 1.91207 1.86752 1.96109 1.90963 1.91306 1.91515 1.90899 1.85278 2.13186 1.94196 2.20937 1.94215 1.93489 1.94524 1.88366 1.87673 1.87832 1.94431 1.93887 1.93686 1.88105 1.88169 1.87833 1.82998 1.92563 1.92671 1.94019 1.94029 1.90063 0.00324 -3.13810 -3.13806 1.05468 -1.04693 -3.08548 1.05296 -0.96577 1.02972 -1.11503 -3.13376 -0.98711 -3.13186 1.13260 3.08522 -1.05282 0.96311 -1.02993 1.11522 3.13115 0.98524 3.13039 -1.13687 1.09019 -2.05113 -1.07976 2.06209 -3.13473 0.00713 3.10113 0.96933 -1.05569 -1.04483 3.10655 1.08153 0.99445 -1.13735 3.12081 -1.00469 -3.10125 1.09006 -3.13663 1.05000 -1.04187 1.09835 -0.99821 -3.09008 3.13714 -1.04866 1.04031 -1.01738 1.08001 -3.11421 1.00846 3.10584 -1.08837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000372 0.000046 0.002474 0.000551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.189306e-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 R24 R25 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 7 10 7 4 5 7 11 6 12 13 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 1.4027 1.4812 1.2529 1.5555 1.5561 1.5257 1.1075 1.5453 1.1074 1.1092 1.5431 1.1063 1.1081 1.5436 1.1086 1.1083 1.1059 1.1051 1.1056 1.1052 1.1065 1.1064 1.099 1.1032 1.1032 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 4 4 4 5 5 7 3 3 3 6 6 12 3 3 3 8 8 14 4 4 4 9 9 16 1 1 2 5 5 5 18 18 19 6 6 6 21 21 22 1 1 1 24 24 25 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 5 7 11 7 11 11 6 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 2 3 3 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 115.656 111.2508 111.045 109.1136 111.0292 108.9588 105.2323 114.173 108.8629 107.8083 109.652 109.1486 106.9368 113.8215 108.6233 107.6004 110.0004 109.5507 106.9971 112.3615 109.4078 109.6118 109.7333 109.3829 106.1521 122.1492 111.2861 126.5647 111.2694 110.8597 111.451 107.9323 107.5271 107.6277 111.3999 111.0867 110.9706 107.7801 107.8167 107.6191 104.8728 110.3441 110.4053 111.1645 111.1684 108.8539 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 7 7 7 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 5 5 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 3 24 25 26 6 12 13 6 12 13 6 12 13 8 14 15 8 14 15 8 14 15 1 2 1 2 1 2 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 0.2016 -179.8385 -179.8297 60.3761 -59.9993 -176.8003 60.3182 -55.3456 58.9934 -63.8881 -179.5519 -56.5551 -179.4366 64.8996 176.7815 -60.3087 55.1924 -59.0032 63.9066 179.4077 56.4449 179.3547 -65.1442 62.4477 -117.5946 -61.8844 118.0733 -179.6224 0.3352 177.6968 55.5543 -60.4632 -59.8516 178.0059 61.9884 56.9852 -65.1573 178.8252 -57.5388 -177.665 62.4727 -179.692 60.1818 -59.6805 62.9614 -57.1648 -177.0271 179.7524 -60.0736 59.6104 -58.29 61.8841 -178.432 57.7822 177.9562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 128.08440000000002 AuxInfo=1/0/N:9,8,10,6,5,4,3,7,2,1/CRV:8.3,9.1/rA:26OO1CCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s5;s6;s1;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305464 0.000000 2.379546 2.419161 0.000000 2.925171 3.471269 1.539536 0.000000 2.918923 3.467112 1.538254 2.533213 0.000000 3.607057 3.601329 2.555653 1.531816 3.906732 0.000000 1.363316 1.225511 1.520855 2.525238 2.521044 3.055782 0.000000 3.592718 3.594671 2.549982 3.900790 1.523489 5.094573 3.046934 0.000000 4.752082 5.072663 3.901484 2.522000 5.049280 1.520989 4.464783 6.384327 0.000000 1.430853 2.713891 3.705657 4.250772 4.243179 4.644233 2.364201 4.627795 5.726171 0.000000 3.292399 2.514247 1.098299 2.153515 2.152389 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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 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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|25 H 1S|2S|26 H 1S|2S 1.13231 0.85935 0.94760 0.87100 1.22848 1.06866 1.15943 0.42377 0.22665 0.32090 1.13248 0.85918 0.97461 0.83946 1.05257 1.24066 1.10520 0.36818 0.38920 0.25644 1.17427 0.81400 0.72725 0.59160 0.87494 0.85120 0.92341 0.00756 0.03075 0.11989 1.17428 0.81418 0.72533 0.62641 0.85683 0.91622 0.89859 0.06390 0.17456 0.15685 1.17426 0.81422 0.72473 0.61816 0.87352 0.90136 0.90012 0.07279 0.17701 0.16282 1.17425 0.81425 0.72522 0.59723 0.86807 0.91346 0.89740 0.04753 0.18492 0.15207 1.17458 0.81386 0.80513 0.26643 0.76055 0.88819 0.81433 0.16765 0.06095 0.06831 1.17421 0.81432 0.72539 0.68013 0.88709 0.92493 0.91483 0.15448 0.22972 0.20167 1.17422 0.81433 0.72620 0.67308 0.88588 0.92327 0.91437 0.14998 0.22889 0.21090 1.17427 0.81434 0.75076 0.65615 0.93488 0.74594 0.98782 0.17300 0.07809 0.20703 0.51577 0.25182 0.51573 0.26408 0.51808 0.28378 0.51637 0.25559 0.51876 0.27392 0.51893 0.27624 0.52048 0.26335 0.51495 0.26811 0.51552 0.26753 0.51654 0.25725 0.51580 0.26425 0.51557 0.27446 0.51553 0.27184 0.51636 0.24991 0.51441 0.24652 0.51437 0.24650 0.1843 0.0060 1.9793 1.9878 -61.4574 -56.3647 -67.9570 1.9097 -3.7832 -4.2511 0.4690 5.5616 -6.0306 1.9097 -3.7832 -4.2511 -17.8983 -21.6633 3.6496 -10.2778 -7.7896 0.7679 1.7062 1.9212 6.0978 5.3349 -1477.7238 -763.2257 -279.6532 28.9491 -16.7705 36.8230 -9.8201 -10.0574 -13.4379 -360.3883 -292.7903 -178.0463 -1.2582 -14.6258 0.1617 0 0 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:9,8,10,6,5,4,3,7,2,1/CRV:8.3,9.1/rA:26OO1CCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s5;s6;s1;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325440 0.000000 2.418442 2.484957 0.000000 2.964160 3.533560 1.555451 0.000000 2.958679 3.536921 1.556137 2.568192 0.000000 3.616606 3.665162 2.603026 1.545257 3.968445 0.000000 1.402667 1.252930 1.525662 2.539967 2.540294 3.071315 0.000000 3.602066 3.662315 2.596576 3.962986 1.543052 5.195291 3.063607 0.000000 4.782571 5.157035 3.971086 2.566196 5.131498 1.543577 4.508551 6.504286 0.000000 1.481241 2.724566 3.787963 4.332979 4.331071 4.677657 2.441451 4.668696 5.775290 0.000000 3.324613 2.563822 1.107542 2.185010 2.183596 2.821944 2.107651 2.811174 4.246288 4.544629 0.000000 2.666982 3.949521 2.181639 1.107399 2.799003 2.182920 2.805424 4.256526 2.811527 3.996120 3.093096 0.000000 3.954159 4.445259 2.169126 1.109215 2.742646 2.177761 3.480833 4.177848 2.781642 5.375902 2.523563 1.781113 0.000000 2.657219 3.949023 2.178332 2.794975 1.106342 4.256118 2.801816 2.184669 5.258030 3.991006 3.089032 2.569119 3.075345 0.000000 3.947459 4.445605 2.166176 2.737893 1.108120 4.177245 3.478343 2.180214 5.150297 5.372006 2.519898 3.073711 2.445276 1.780078 0.000000 4.260769 3.696774 2.816743 2.180692 4.243054 1.108641 3.379611 5.289773 2.183418 5.291642 2.582003 3.096257 2.541194 4.777138 4.365699 0.000000 3.143113 3.142661 2.857781 2.183077 4.303745 1.108304 2.729907 5.386181 2.178646 3.925173 3.174300 2.529332 3.094964 4.487646 4.760173 1.772300 0.000000 4.281257 3.737093 2.851781 4.274969 2.200458 5.333391 3.414149 1.105883 6.699536 5.314534 2.616087 4.810082 4.397294 3.111290 2.556062 5.194609 5.584265 0.000000 4.404537 4.728249 3.551064 4.758723 2.194672 6.108606 4.080077 1.105079 7.319867 5.428165 3.815294 4.928164 4.827100 2.537420 2.512241 6.251317 6.359506 1.787938 0.000000 3.161877 3.186139 2.892514 4.335737 2.202561 5.429785 2.767738 1.105639 6.811619 3.945363 3.205300 4.521188 4.792398 2.543405 3.109617 5.583404 5.393633 1.783779 1.784278 0.000000 5.480283 5.595843 4.796556 3.530881 6.083064 2.202077 5.151627 7.379208 1.105237 6.294957 4.941854 3.823737 3.801635 6.257139 6.148221 2.531181 2.522405 7.498029 8.255453 7.621230 0.000000 5.480985 5.834480 4.278151 2.834539 5.256022 2.199060 5.121629 6.667271 1.106472 6.617987 4.450498 3.183520 2.594989 5.452052 5.037531 2.550134 3.106428 6.802788 7.397128 7.139229 1.786813 0.000000 4.650941 5.491845 4.297434 2.829073 5.295694 2.197512 4.707891 6.734755 1.106367 5.571088 4.814240 2.622212 3.136016 5.187921 5.375889 3.108937 2.545992 7.097933 7.479012 6.981064 1.787144 1.785891 0.000000 2.058555 3.790959 4.475743 4.820840 4.814211 5.257351 3.321591 5.241322 6.159340 1.099035 5.363144 4.243963 5.818606 4.233884 5.810959 6.015939 4.543755 6.028349 5.851513 4.548513 6.719319 6.995617 5.761931 0.000000 2.132476 2.712908 4.141679 4.513657 4.999571 4.481578 2.736226 5.419988 5.520036 1.103235 4.763387 4.280465 5.613637 4.787418 5.990632 5.045023 3.546903 5.923658 6.283343 4.742636 5.857694 6.468743 5.369266 1.816738 0.000000 2.133247 2.706126 4.142800 5.001903 4.519278 5.424953 2.734437 4.480473 6.656478 1.103240 4.760421 4.796720 5.996616 4.287696 5.617612 5.889564 4.710649 5.067558 5.201245 3.569839 7.174755 7.455569 6.550119 1.816785 1.794690 0.000000 1.4110621 0.8723490 0.6520900 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4109 LenP2D= 14188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.08D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.984838233008 -464.090342331446 -0.105504098438 -464.176890033903 -0.086547702457 -463.562663739689 0.614226294214 -464.226616407014 -0.663952667325 -464.284173429669 -0.057557022655 -464.288400813318 -0.004227383649 -464.288544824995 -0.000144011677 -464.288558433402 -0.000013608406 -464.288631937283 -0.000073503882 -464.288631866577 0.000000070706 -464.288632038001 -0.000000171423 -464.288632072977 -0.000000034976 -464.288632082258 -0.000000009281 -464.288632082572 -0.000000000314 -464.288632082569 0.000000000003 -464.288632082577 -0.000000000008 -464.288632083 17 4.625559481266e+02 -2.229303924543e+03 7.292939747224e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.25055274e-02 2.36920646e-03 7.78704599e-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 25 26 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004277717 0.006371141 0.019504987 -0.013843752 -0.025441693 -0.032178423 0.002519154 0.004017564 0.010870716 0.000898163 -0.004004263 -0.004206608 -0.003309527 0.001534983 0.000647280 0.000260341 0.002166935 0.003769283 0.019035356 0.040344147 0.006984291 -0.003516375 0.002375662 0.000960844 0.004629331 -0.002454645 -0.001531689 -0.009554863 -0.021564003 0.004538130 -0.000933470 -0.000567536 -0.006012226 -0.002175404 -0.002508648 0.005769509 0.001523410 0.007268346 0.000606845 0.001878198 -0.004050594 0.005558844 0.006080837 0.004888655 0.000777639 -0.001457276 0.002208138 -0.007581637 -0.004143622 -0.006642389 -0.002549053 -0.000312929 0.002078286 -0.006950193 -0.005376686 0.004470718 0.002659062 -0.004537029 -0.005609764 -0.002070803 0.006621271 -0.003360460 -0.002460891 0.003472019 0.006448519 0.001659910 0.000780364 -0.002665445 0.006903434 0.001332541 0.002001426 0.006141849 0.000615905 -0.004874516 -0.006081718 -0.004763674 -0.002430562 -0.005729382 0.040344147 0.008822912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.295712690040 -464.296165242225 -0.000452552185 -464.296111144114 0.000054098111 -464.296172736959 -0.000061592845 -464.296175273667 -0.000002536708 -464.296267599960 -0.000092326293 -464.296267684082 -0.000000084122 -464.296267715841 -0.000000031759 -464.296267740099 -0.000000024258 -464.296267743653 -0.000000003554 -464.296267744040 -0.000000000388 -464.296267744084 -0.000000000043 -464.296267744080 0.000000000004 -464.296267744 13 4.619246014259e+02 -2.213124134538e+03 7.216587113918e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802628 -18.754873 -10.019760 -9.948422 -9.913543 -9.897072 -9.894223 -9.889821 -9.881928 -9.880595 -1.001854 -0.923420 -0.744727 -0.695312 -0.662375 -0.637499 -0.581331 -0.547002 -0.519370 -0.498774 -0.440890 -0.426260 -0.404986 -0.400025 -0.391632 -0.388647 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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 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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|25 H 1S|2S|26 H 1S|2S 1.13241 0.85928 0.95114 0.89361 1.22012 1.04491 1.14768 0.43736 0.24865 0.33982 1.13253 0.85914 0.97638 0.85387 1.04589 1.22183 1.10827 0.37376 0.38734 0.27868 1.17432 0.81402 0.72613 0.60317 0.86830 0.84099 0.92046 0.01419 0.04003 0.12381 1.17432 0.81420 0.72453 0.63864 0.84697 0.90896 0.89523 0.06322 0.16103 0.15618 1.17431 0.81424 0.72400 0.63258 0.86307 0.89417 0.89402 0.06437 0.16680 0.16042 1.17429 0.81427 0.72349 0.61587 0.85893 0.90458 0.89188 0.04994 0.17486 0.15383 1.17470 0.81383 0.80729 0.29719 0.74440 0.87554 0.79557 0.17123 0.05782 0.06673 1.17424 0.81435 0.72360 0.69473 0.87491 0.92061 0.91027 0.15171 0.23032 0.20728 1.17426 0.81436 0.72453 0.68792 0.87622 0.91683 0.90721 0.15265 0.22969 0.21232 1.17437 0.81433 0.75133 0.66896 0.92601 0.72285 0.98020 0.17889 0.08207 0.20311 0.51163 0.25838 0.51122 0.27586 0.51317 0.29417 0.51188 0.26689 0.51391 0.28496 0.51363 0.28650 0.51498 0.27200 0.51032 0.27436 0.51088 0.27385 0.51154 0.26146 0.51113 0.27070 0.51083 0.28083 0.51077 0.27777 0.51340 0.25690 0.51006 0.25026 0.50996 0.25004 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 25 26 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.274980 -0.237689 -0.125429 -0.383274 -0.387985 -0.361937 0.195700 -0.702030 -0.695988 -0.502120 0.229995 0.212925 0.192661 0.221229 0.201122 0.199868 0.213012 0.215320 0.215266 0.226998 0.218166 0.208341 0.211456 0.229697 0.239681 0.239997 0.00000 1.11486091e-01 7.71380690e-02 7.44545630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2834 0.1961 1.8924 1.9236 -61.1678 -56.3399 -68.1505 1.7319 -3.5438 -4.1489 0.7182 5.5462 -6.2644 1.7319 -3.5438 -4.1489 -16.1618 -23.0268 5.1144 -11.2200 -7.6439 0.9893 1.8811 1.9454 5.8279 5.3974 -1508.9756 -782.9776 -282.1673 30.8815 -17.5745 43.7192 -12.7653 -13.4475 -18.5072 -368.6355 -301.5965 -182.6503 -2.2339 -14.9692 1.2959 0 -464.2962677 3.884E-9 9.261E-5 0.5340001,4.123437,-4.657437,1.2876306,-2.6347635,-3.0846296 C01 [X(C8H16O2)] 0.1114861 0.0771381 0.7445456 @ 0.000105095 0.000121789 0.000184622 0.000114561 0.000109109 0.000341269 -0.000023546 -0.000005376 0.000044021 -0.000014380 0.000029715 0.000028528 0.000062268 -0.000015058 0.000019507 -0.000029543 -0.000013254 -0.000053191 -0.000178561 -0.000090953 -0.000543477 0.000021877 -0.000037569 -0.000031846 0.000005746 0.000008995 0.000012347 -0.000097476 -0.000188141 -0.000178514 -0.000002375 0.000010722 -0.000013557 -0.000003627 -0.000017735 0.000039701 0.000007054 0.000032765 -0.000001349 -0.000005512 -0.000012655 0.000032639 0.000023777 0.000034344 -0.000000638 0.000009365 0.000016507 -0.000038727 -0.000004986 -0.000028367 0.000005855 -0.000012619 0.000024121 -0.000035704 -0.000049219 0.000037754 0.000035739 -0.000031533 -0.000031265 0.000003873 0.000038698 -0.000024962 -0.000028620 0.000023421 0.000039877 -0.000005054 0.000007873 -0.000017678 0.000033383 0.000004737 -0.000011497 0.000078822 0.000059181 -0.000006329 0.000035178 -0.000030278 0.000035139 0.000035193 128.08440000000002 AuxInfo=1/0/N:9,8,10,6,5,4,3,7,2,1/CRV:8.3,9.1/rA:26OO1CCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s5;s6;s1;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000094189 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:9,8,10,6,5,4,3,7,2,1/CRV:8.3,9.1/rA:26OO1CCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s5;s6;s1;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4812.inp" -scrdir="/scratch/" chk=000094189-Freq.chk nprocshared=4 mem=3GB #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 000094189 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 16 16 12 12 12 12 12 12 12 12 1 1 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 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 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 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| 0.000537 0.000094 0.030150 0.008872 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.354161e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 565.2445721562 132 304 132 40 40 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 26 26 26 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 0 0 128.08440000000002 AuxInfo=1/0/N:9,8,10,6,5,4,3,7,2,1/CRV:8.3,9.1/rA:26OO1CCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s5;s6;s1;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325439 0.000000 2.418442 2.484957 0.000000 2.964160 3.533560 1.555452 0.000000 2.958678 3.536921 1.556136 2.568192 0.000000 3.616606 3.665162 2.603026 1.545258 3.968445 0.000000 1.402666 1.252930 1.525662 2.539968 2.540294 3.071315 0.000000 3.602065 3.662314 2.596575 3.962985 1.543052 5.195291 3.063607 0.000000 4.782571 5.157036 3.971087 2.566196 5.131498 1.543577 4.508551 6.504286 0.000000 1.481241 2.724565 3.787963 4.332978 4.331071 4.677657 2.441451 4.668696 5.775290 0.000000 3.324613 2.563822 1.107542 2.185010 2.183596 2.821945 2.107652 2.811173 4.246289 4.544629 0.000000 2.666982 3.949522 2.181640 1.107399 2.799003 2.182920 2.805425 4.256526 2.811527 3.996120 3.093096 0.000000 3.954159 4.445259 2.169126 1.109214 2.742646 2.177761 3.480833 4.177848 2.781642 5.375901 2.523562 1.781113 0.000000 2.657219 3.949023 2.178332 2.794975 1.106342 4.256118 2.801817 2.184669 5.258031 3.991006 3.089033 2.569119 3.075345 0.000000 3.947459 4.445604 2.166175 2.737892 1.108120 4.177245 3.478343 2.180214 5.150297 5.372006 2.519897 3.073711 2.445276 1.780078 0.000000 4.260768 3.696774 2.816744 2.180692 4.243054 1.108640 3.379611 5.289772 2.183418 5.291641 2.582003 3.096257 2.541193 4.777138 4.365698 0.000000 3.143113 3.142661 2.857781 2.183076 4.303744 1.108304 2.729907 5.386180 2.178646 3.925172 3.174300 2.529332 3.094963 4.487646 4.760172 1.772300 0.000000 4.281256 3.737093 2.851780 4.274969 2.200458 5.333391 3.414149 1.105882 6.699536 5.314534 2.616086 4.810082 4.397294 3.111289 2.556062 5.194609 5.584264 0.000000 4.404536 4.728248 3.551064 4.758723 2.194672 6.108606 4.080077 1.105080 7.319867 5.428164 3.815294 4.928165 4.827101 2.537420 2.512242 6.251317 6.359505 1.787938 0.000000 3.161876 3.186139 2.892514 4.335737 2.202561 5.429786 2.767739 1.105639 6.811620 3.945363 3.205301 4.521189 4.792398 2.543406 3.109618 5.583404 5.393632 1.783779 1.784277 0.000000 5.480283 5.595844 4.796556 3.530881 6.083064 2.202077 5.151627 7.379208 1.105237 6.294957 4.941854 3.823737 3.801635 6.257139 6.148220 2.531181 2.522406 7.498028 8.255453 7.621230 0.000000 5.480985 5.834481 4.278152 2.834539 5.256022 2.199061 5.121629 6.667271 1.106473 6.617987 4.450499 3.183520 2.594990 5.452053 5.037531 2.550134 3.106428 6.802788 7.397128 7.139230 1.786813 0.000000 4.650941 5.491846 4.297434 2.829073 5.295694 2.197512 4.707891 6.734754 1.106366 5.571087 4.814240 2.622211 3.136015 5.187921 5.375888 3.108937 2.545992 7.097933 7.479012 6.981064 1.787144 1.785892 0.000000 2.058556 3.790959 4.475743 4.820840 4.814211 5.257351 3.321591 5.241322 6.159340 1.099036 5.363145 4.243964 5.818606 4.233884 5.810959 6.015939 4.543755 6.028349 5.851512 4.548513 6.719319 6.995618 5.761931 0.000000 2.132476 2.712908 4.141679 4.513656 4.999571 4.481577 2.736226 5.419987 5.520035 1.103234 4.763387 4.280465 5.613637 4.787418 5.990632 5.045022 3.546903 5.923658 6.283343 4.742636 5.857694 6.468743 5.369266 1.816739 0.000000 2.133247 2.706126 4.142800 5.001903 4.519278 5.424954 2.734437 4.480473 6.656478 1.103240 4.760422 4.796720 5.996616 4.287697 5.617612 5.889565 4.710649 5.067559 5.201245 3.569839 7.174755 7.455569 6.550119 1.816785 1.794690 0.000000 C8H16O2 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 0 0 128.08440000000002 AuxInfo=1/0/N:9,8,10,6,5,4,3,7,2,1/CRV:8.3,9.1/rA:26OO1CCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s5;s6;s1;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4110623 0.8723490 0.6520900 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= 4278 NPrTT= 21168 LenC2= 4109 LenP2D= 14188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.08D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.007599530881 -464.104305921948 -0.096706391067 -464.160164556632 -0.055858634684 -463.698918847732 0.461245708899 -464.257005217211 -0.558086369479 -464.284454477546 -0.027449260335 -464.295855667671 -0.011401190125 -464.296127865632 -0.000272197961 -464.296140247075 -0.000012381443 -464.296277121361 -0.000136874285 -464.296277180828 -0.000000059467 -464.296277218481 -0.000000037653 -464.296277257562 -0.000000039081 -464.296277272457 -0.000000014894 -464.296277273007 -0.000000000551 -464.296277273036 -0.000000000028 -464.296277273026 0.000000000010 -464.296277273 17 4.619245581877e+02 -2.213124063457e+03 7.216586558399e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 402653184 MDV= 364049472 LenX= 364049472 LenY= 364031607 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714870. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 1.02D+02 5.42D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 3.84D+01 1.80D+00. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 6.32D-02 3.54D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 9.81D-06 6.15D-04. 33 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 3.68D-10 3.08D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 1.76D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 348 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.479 -1.018 94.438 -0.408 -0.561 84.188 129.202 -7.349 142.517 -3.651 1.890 162.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT766.300S 2017-06-21T11:10:20.000+02:00 -18.80264 -18.75488 -10.01977 -9.94842 -9.91354 -9.89707 -9.89422 -9.88982 -9.88193 -9.88059 -1.00186 -0.92342 -0.74473 -0.69531 -0.66238 -0.63750 -0.58133 -0.54700 -0.51937 -0.49878 -0.44089 -0.42626 -0.40499 -0.40003 -0.39163 -0.38865 -0.37408 -0.35517 -0.34509 -0.33659 -0.33010 -0.31955 -0.30843 -0.29765 -0.29378 -0.28455 -0.27944 -0.27206 -0.25294 -0.21832 -0.04187 0.03879 0.08552 0.09100 0.10142 0.11074 0.11252 0.13768 0.13972 0.14660 0.14737 0.15750 0.16910 0.17000 0.17356 0.17715 0.18053 0.18289 0.19448 0.19876 0.20546 0.21783 0.22050 0.23816 0.24190 0.24721 0.25006 0.27305 0.28264 0.28334 0.28737 0.29325 0.30936 0.32198 0.34820 0.35188 0.36030 0.37466 0.37709 0.42230 0.43147 0.44532 0.46442 0.49415 0.50128 0.51892 0.53575 0.54403 0.55220 0.65897 0.69497 0.70729 0.74326 0.74979 0.82609 0.84467 0.85961 0.87794 0.90533 0.93783 0.97227 1.00262 1.02046 1.03174 1.04418 1.05255 1.06817 1.08174 1.08403 1.09665 1.11134 1.11504 1.13514 1.17011 1.19273 1.21359 1.22926 1.33172 1.36671 1.47924 1.70659 1.72744 22.40715 22.50562 22.54547 22.57981 22.62508 22.65151 22.66910 22.68386 41.51551 41.55659 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 25 26 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.274965 -0.237664 -0.125513 -0.383192 -0.387955 -0.361949 0.195649 -0.702028 -0.695978 -0.502115 0.230021 0.212908 0.192649 0.221226 0.201118 0.199863 0.213007 0.215321 0.215264 0.226999 0.218163 0.208338 0.211451 0.229696 0.239683 0.240000 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 -0.274965 -0.237664 0.104509 0.022366 0.034388 0.050922 0.195649 -0.044443 -0.058026 0.207264 0.00000 1.11850707e-01 -7.54601980e-02 -7.44660779e-01 9.84788695e+01 -1.01786248e+00 9.44382413e+01 -4.08072206e-01 -5.61125346e-01 8.41882917e+01 -5.6557 -0.0008 0.0005 0.0007 7.9211 11.6676 30.6373 65.2679 70.7868 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 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|A|A|A|A|A|A 30.3926 65.2567 70.7346 77.5031 97.4665 125.0931 138.7235 185.9679 209.7875 228.2255 241.1706 284.8435 312.2884 350.3239 438.1893 514.9540 591.2491 704.8199 743.6023 757.2436 798.9407 869.9985 887.5388 901.8339 960.9471 1011.6876 1032.6813 1054.1513 1057.5401 1090.9043 1110.4035 1111.9337 1141.3539 1151.4758 1197.0550 1228.7060 1260.6294 1266.9639 1292.5456 1308.9324 1329.2022 1331.6349 1356.8306 1391.3709 1395.0299 1423.0498 1451.3940 1456.7726 1464.9147 1468.1715 1472.1736 1477.5221 1477.7330 1481.1182 1485.4685 1634.4270 2969.1060 2973.6401 2976.9945 2978.4241 2985.8514 3002.0335 3006.8295 3015.0407 3040.3896 3049.2809 3070.0858 3074.1571 3076.0423 3078.4613 3101.6309 3146.1809 5.0929 3.0450 2.1545 1.7248 1.1364 3.0392 1.8807 2.3406 2.6520 1.1648 1.4845 2.8511 3.4170 3.9058 3.4309 3.6448 2.6084 2.6581 1.3604 3.9654 1.3681 1.4121 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