Gaussian 09 GINC-KIMIK2076 CBGUSER 000219358 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.08199999999994 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1/rA:26OOOOO1O1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8s9;s1s3s5;s2s4s6;s3;s4;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15082.inp" -scrdir="/scratch/" chk=000219358.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219358 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 13 13 13 14 14 14 7 11 8 12 11 13 12 14 11 12 9 15 16 10 17 18 10 19 20 21 22 23 24 25 26 1.4677 1.3723 1.4677 1.3723 1.3707 1.46 1.3707 1.46 1.2074 1.2074 1.4941 1.1087 1.1093 1.4941 1.1087 1.1093 1.3341 1.0937 1.0937 1.0949 1.0945 1.0968 1.0949 1.0945 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 11 12 1 1 1 9 9 15 2 2 2 10 10 17 7 7 10 8 8 9 1 1 3 2 2 4 3 3 3 21 21 22 4 4 4 24 24 25 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 13 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 19 9 20 20 3 5 5 4 6 6 21 22 23 22 23 23 24 25 26 25 26 26 115.3556 115.3557 114.102 114.1023 108.2813 110.0856 100.8884 113.2276 112.9424 110.6722 108.2742 110.0883 100.8929 113.227 112.9445 110.6709 122.7147 114.3028 122.9798 122.7151 114.3022 122.98 105.8674 126.9998 127.1239 105.8679 126.9993 127.1239 110.0554 109.6349 101.5141 111.1517 112.0552 112.0146 110.056 109.6346 101.5142 111.1517 112.055 112.0145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 12 12 12 8 8 13 13 11 11 11 14 14 12 12 12 1 1 15 15 16 16 2 2 17 17 18 18 7 7 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 7 7 11 11 8 8 8 12 12 11 11 13 13 13 12 12 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 9 15 16 3 5 10 17 18 4 6 1 5 21 22 23 2 6 24 25 26 10 19 10 19 10 19 9 20 9 20 9 20 8 20 8 20 -95.5962 28.6704 145.614 174.3154 -6.7154 -95.6571 28.6057 145.5512 174.3145 -6.7158 177.3002 -1.6673 58.1528 -64.401 176.9896 177.2979 -1.6701 58.1472 -64.4068 176.984 179.8765 -0.7021 57.5083 -123.0704 -69.2772 110.1442 179.8996 -0.679 57.5333 -123.0453 -69.2517 110.1697 178.6801 -0.6913 -0.6913 179.9374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 156 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= 5886 NPrTT= 30220 LenC2= 4907 LenP2D= 16041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.19D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00251 0.00530 0.00797 0.00844 0.00898 0.01729 0.01854 0.01976 0.02059 0.02079 0.02220 0.03097 0.06250 0.06501 0.07101 0.07365 0.09886 0.10033 0.10078 0.10096 0.10546 0.10653 0.11684 0.12133 0.13933 0.14235 0.15247 0.15936 0.16000 0.16000 0.16001 0.16083 0.16105 0.16161 0.21999 0.22173 0.22272 0.22934 0.23856 0.25000 0.25000 0.25003 0.25005 0.26168 0.26757 0.28553 0.32672 0.32696 0.32736 0.32895 0.33005 0.33807 0.34037 0.34096 0.34254 0.34258 0.34300 0.34387 0.34501 0.35555 0.36023 0.36967 0.37666 0.38841 0.48881 0.50549 0.50837 0.52860 0.64130 0.84310 1.01198 RFO step: Lambda=-3.78330621D-08. 1 2 3 0.00107473 0.00000109 0.00000000 0.00000105 0.00000000 0.00000000 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 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 2.83748 2.61690 2.83754 2.61689 2.61205 2.80088 2.61205 2.80088 2.36543 2.36544 2.84651 2.08566 2.08367 2.84652 2.08567 2.08366 2.56440 2.07598 2.07597 2.08413 2.08448 2.07594 2.08413 2.08448 2.07594 2.00203 2.00195 1.99697 1.99695 1.92907 1.90827 1.78733 1.94843 1.95524 1.92888 1.92905 1.90823 1.78732 1.94842 1.95529 1.92891 2.15119 2.03143 2.10056 2.15114 2.03145 2.10059 1.87012 2.21138 2.20151 1.87015 2.21136 2.20151 1.92555 1.92674 1.82337 1.90863 1.93945 1.93905 1.92556 1.92673 1.82337 1.90864 1.93947 1.93903 -1.47184 0.67971 2.72569 3.06043 -0.09998 -1.47148 0.68001 2.72600 3.06038 -0.09991 3.11876 -0.00415 1.04494 -1.06664 3.13068 3.11879 -0.00425 1.04437 -1.06721 3.13014 2.15959 -0.98405 0.03151 -3.11214 -2.14241 0.99713 2.15852 -0.98500 0.03051 -3.11301 -2.14348 0.99618 3.08844 -0.05114 -0.05102 3.09258 0.00005 -0.00006 0.00005 -0.00006 0.00003 0.00000 0.00003 0.00000 0.00005 0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00010 0.00007 -0.00010 -0.00002 0.00001 -0.00002 0.00001 0.00006 0.00006 0.00006 -0.00001 -0.00003 0.00006 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 -0.00003 -0.00002 -0.00005 -0.00002 0.00011 0.00002 -0.00003 -0.00003 -0.00005 -0.00001 0.00011 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00008 0.00001 -0.00001 0.00007 -0.00002 0.00003 -0.00007 0.00001 -0.00001 0.00006 -0.00002 0.00041 0.00033 0.00043 -0.00006 0.00001 0.00043 0.00036 0.00045 -0.00009 -0.00007 -0.00010 -0.00017 -0.00157 -0.00152 -0.00147 -0.00007 -0.00008 -0.00158 -0.00154 -0.00148 -0.00019 -0.00008 -0.00012 -0.00001 -0.00022 -0.00010 -0.00023 -0.00012 -0.00016 -0.00006 -0.00026 -0.00015 0.00010 0.00000 -0.00002 -0.00012 0.00011 -0.00006 0.00011 -0.00006 0.00007 -0.00001 0.00007 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00009 0.00002 0.00002 -0.00009 -0.00006 -0.00003 0.00006 0.00005 0.00006 -0.00010 -0.00006 -0.00002 0.00006 0.00005 0.00006 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00004 0.00003 -0.00007 0.00004 0.00003 -0.00007 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00046 -0.00049 -0.00046 0.00008 0.00008 -0.00029 -0.00032 -0.00029 0.00013 0.00013 -0.00012 -0.00011 -0.00042 -0.00044 -0.00041 -0.00014 -0.00014 -0.00043 -0.00045 -0.00042 0.00008 -0.00016 0.00018 -0.00006 0.00001 -0.00023 0.00009 -0.00015 0.00020 -0.00004 0.00003 -0.00020 -0.00029 -0.00004 -0.00004 0.00021 0.00017 -0.00016 0.00018 -0.00016 0.00006 0.00001 0.00006 0.00001 0.00007 0.00007 0.00008 -0.00002 -0.00004 0.00007 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00006 0.00005 0.00000 0.00000 -0.00008 -0.00009 -0.00005 0.00001 0.00003 0.00017 -0.00008 -0.00010 -0.00005 0.00001 0.00003 0.00017 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 0.00003 0.00005 -0.00007 0.00003 0.00004 -0.00007 0.00007 -0.00007 0.00001 -0.00002 0.00006 -0.00005 0.00006 -0.00007 0.00001 -0.00001 0.00006 -0.00005 -0.00006 -0.00016 -0.00003 0.00002 0.00009 0.00014 0.00004 0.00017 0.00004 0.00006 -0.00022 -0.00028 -0.00199 -0.00197 -0.00188 -0.00021 -0.00022 -0.00201 -0.00199 -0.00190 -0.00011 -0.00024 0.00006 -0.00007 -0.00020 -0.00033 -0.00014 -0.00027 0.00004 -0.00010 -0.00022 -0.00036 -0.00018 -0.00004 -0.00005 0.00009 2.83766 2.61674 2.83772 2.61673 2.61211 2.80089 2.61211 2.80089 2.36551 2.36551 2.84659 2.08564 2.08363 2.84659 2.08565 2.08362 2.56441 2.07597 2.07597 2.08415 2.08451 2.07594 2.08414 2.08451 2.07594 2.00209 2.00200 1.99696 1.99695 1.92899 1.90818 1.78728 1.94844 1.95527 1.92905 1.92897 1.90814 1.78727 1.94843 1.95533 1.92908 2.15116 2.03140 2.10062 2.15111 2.03142 2.10065 1.87015 2.21143 2.20144 1.87018 2.21140 2.20144 1.92562 1.92667 1.82338 1.90862 1.93952 1.93900 1.92562 1.92666 1.82338 1.90862 1.93953 1.93898 -1.47190 0.67954 2.72566 3.06045 -0.09989 -1.47134 0.68004 2.72617 3.06041 -0.09986 3.11854 -0.00443 1.04295 -1.06861 3.12880 3.11858 -0.00447 1.04236 -1.06920 3.12824 2.15948 -0.98429 0.03157 -3.11220 -2.14262 0.99680 2.15838 -0.98528 0.03055 -3.11311 -2.14370 0.99583 3.08826 -0.05119 -0.05107 3.09267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000016 0.005133 0.001075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.775762e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 13 13 13 14 14 14 7 11 8 12 11 13 12 14 11 12 9 15 16 10 17 18 10 19 20 21 22 23 24 25 26 1.5015 1.3848 1.5016 1.3848 1.3822 1.4822 1.3822 1.4822 1.2517 1.2517 1.5063 1.1037 1.1026 1.5063 1.1037 1.1026 1.357 1.0986 1.0986 1.1029 1.1031 1.0985 1.1029 1.1031 1.0985 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 11 12 1 1 1 9 9 15 2 2 2 10 10 17 7 7 10 8 8 9 1 1 3 2 2 4 3 3 3 21 21 22 4 4 4 24 24 25 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 13 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 19 9 20 20 3 5 5 4 6 6 21 22 23 22 23 23 24 25 26 25 26 26 114.7077 114.7034 114.4178 114.417 110.5276 109.336 102.4063 111.6371 112.0269 110.5166 110.5266 109.3338 102.4059 111.636 112.0299 110.5183 123.2543 116.3922 120.3534 123.2513 116.3934 120.3552 107.15 126.703 126.1374 107.1517 126.7014 126.1374 110.326 110.394 104.4714 109.3566 111.1225 111.0993 110.3265 110.3932 104.4716 109.3568 111.1234 111.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 12 12 12 8 8 13 13 11 11 11 14 14 12 12 12 1 1 15 15 16 16 2 2 17 17 18 18 7 7 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 7 7 11 11 8 8 8 12 12 11 11 13 13 13 12 12 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 15 16 3 5 10 17 18 4 6 1 5 21 22 23 2 6 24 25 26 10 19 10 19 10 19 9 20 9 20 9 20 8 20 8 -84.3303 38.9442 156.1703 175.3497 -5.7284 -84.3096 38.9614 156.1883 175.3466 -5.7246 178.692 -0.2377 59.8704 -61.1142 179.3745 178.6932 -0.2433 59.838 -61.1468 179.3437 123.7357 -56.382 1.8053 -178.3123 -122.7512 57.1312 123.6741 -56.4365 1.748 -178.3626 -122.8122 57.0772 176.9548 -2.9303 -2.9231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.08199999999994 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1/rA:26OOOOO1O1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8s9;s1s3s5;s2s4s6;s3;s4;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.059818 0.000000 2.188750 7.830567 0.000000 7.830953 2.188751 9.551076 0.000000 2.309794 6.678097 2.309637 8.034671 0.000000 6.679435 2.309787 8.035432 2.309640 6.508139 0.000000 1.467692 4.869787 3.552621 6.532197 2.754518 5.619016 0.000000 4.869906 1.467704 6.531818 3.552633 5.617553 2.754515 3.875241 0.000000 2.400464 3.672660 4.237266 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85932 0.95202 0.88031 1.07010 1.12006 1.24786 0.25645 0.29708 0.42604 1.13235 0.85932 0.95202 0.88032 1.07000 1.11988 1.24813 0.25633 0.29689 0.42635 1.13236 0.85931 0.95458 0.87023 1.05747 1.15218 1.22578 0.22983 0.34285 0.41286 1.13236 0.85931 0.95458 0.87022 1.05740 1.15215 1.22590 0.22974 0.34271 0.41310 1.13245 0.85924 0.97322 0.83086 1.20926 1.11358 1.09269 0.39178 0.25963 0.37374 1.13245 0.85924 0.97322 0.83086 1.20934 1.11391 1.09227 0.39188 0.26024 0.37306 1.17438 0.81413 0.74895 0.65086 0.71157 0.99501 0.89973 0.05187 0.20827 0.11414 1.17438 0.81413 0.74895 0.65090 0.71156 0.99489 0.89986 0.05185 0.20835 0.11406 1.17439 0.81411 0.75721 0.46951 0.93246 0.77361 0.90831 0.00506 0.22701 0.10112 1.17439 0.81411 0.75721 0.46953 0.93246 0.77360 0.90831 0.00506 0.22702 0.10110 1.17443 0.81434 0.80635 0.11569 0.82842 0.85343 0.81101 0.07361 0.09754 0.13579 1.17443 0.81434 0.80635 0.11568 0.82841 0.85327 0.81119 0.07358 0.09749 0.13587 1.17434 0.81431 0.75422 0.66861 0.87633 0.79066 0.97847 0.15720 0.09268 0.20041 1.17434 0.81431 0.75422 0.66862 0.87613 0.79042 0.97890 0.15710 0.09262 0.20057 0.50453 0.24430 0.50963 0.24869 0.50452 0.24428 0.50963 0.24869 0.51173 0.23656 0.51173 0.23655 0.51343 0.24437 0.51431 0.24528 0.51403 0.24808 0.51343 0.24436 0.51431 0.24528 0.51403 0.24808 0.0004 0.5649 -0.0016 0.5649 -64.5429 -86.8324 -76.1901 0.0058 4.7810 0.0275 11.3122 -10.9773 -0.3350 0.0058 4.7810 0.0275 0.1049 7.5401 -0.0195 0.1028 106.4956 -0.2742 -0.1364 -0.9753 -0.0352 25.9950 -5188.6420 -571.5460 -280.2964 0.3409 154.8890 0.3093 0.4899 -27.4769 0.3547 -1187.9597 -1074.4057 -132.5035 0.3341 12.3622 -0.0711 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 0 192.08199999999994 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1/rA:26OOOOO1O1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8s9;s1s3s5;s2s4s6;s3;s4;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.542099 0.000000 2.226456 6.446942 0.000000 6.446164 2.226478 6.609630 0.000000 2.357225 4.986380 2.349061 5.423852 0.000000 4.985086 2.357208 5.423454 2.349063 4.825193 0.000000 1.501532 4.851109 3.612893 6.214690 2.786440 4.881414 0.000000 4.851361 1.501563 6.215622 3.612903 4.882867 2.786325 3.923810 0.000000 2.471796 3.570180 4.285076 5.108244 3.350785 3.641579 1.506307 2.520335 0.000000 3.570588 2.471812 5.109282 4.284906 3.643083 3.350267 2.520366 1.506312 1.357022 0.000000 1.384802 5.461182 1.382236 5.961117 1.251734 4.874068 2.431162 5.135587 3.166474 3.894884 0.000000 5.460482 1.384799 5.961276 1.382237 4.874650 1.251735 5.134668 2.431127 3.893837 3.166220 5.224383 0.000000 3.594275 6.938938 1.482162 6.677863 2.754030 5.913068 4.834953 7.004091 5.404623 5.985496 2.408567 6.324040 0.000000 6.937572 3.594283 6.677163 1.482162 5.912756 2.754013 7.002685 4.834914 5.984090 5.404298 6.323200 2.408556 6.546301 0.000000 2.137792 4.934505 3.896665 6.289328 2.474304 5.344167 1.103686 4.164863 2.170965 2.659842 2.571227 5.362736 4.901780 7.170047 0.000000 2.044944 5.683923 4.256625 7.189028 3.773155 5.705455 1.102630 4.567154 2.174987 3.268689 3.254304 6.033915 5.592549 7.989023 1.812996 0.000000 4.934627 2.137793 6.290134 3.896665 5.345482 2.474311 4.164765 1.103688 2.659757 2.170957 5.363533 2.571230 7.171333 4.901752 4.661660 4.688454 0.000000 5.684366 2.044960 7.190029 4.256696 5.706987 3.773146 4.567446 1.102623 3.269010 2.175023 6.034938 3.254328 7.990459 5.592605 4.688844 5.078993 1.813010 0.000000 2.787420 3.859873 4.490838 5.281718 4.072217 3.405248 2.224169 2.756337 1.098559 2.134246 3.631065 3.963082 5.691457 6.009122 3.131575 2.592416 2.429646 3.563843 0.000000 3.860603 2.787837 5.283336 4.491333 3.407401 4.072226 2.756429 2.224187 2.134264 1.098558 3.964652 3.631381 6.011226 5.691846 2.429801 3.563409 3.131587 2.592173 3.111283 0.000000 3.961043 6.274502 2.132782 5.757839 2.730749 5.217223 5.025129 6.545477 5.313210 5.693782 2.698927 5.552783 1.102876 5.536821 5.072757 5.917813 6.735933 7.549364 5.600949 5.721615 0.000000 3.953862 7.370278 2.133773 7.186013 2.751114 6.646578 5.062478 7.443950 5.815294 6.311362 2.709140 6.900721 1.103057 7.166187 4.904144 5.804215 7.746847 8.356850 6.268488 6.152557 1.799862 0.000000 4.279350 7.809730 2.053624 7.428429 3.818008 6.542191 5.648334 7.862350 6.215924 6.899091 3.288289 7.083032 1.098541 7.127226 5.829638 6.304142 7.920634 8.883207 6.361508 7.014078 1.815579 1.815477 0.000000 6.272678 3.960901 5.756782 2.132788 5.216505 2.730268 6.543606 5.024817 5.691921 5.312603 5.551516 2.698685 5.536603 1.102875 6.734216 7.547460 5.072406 5.917594 5.718955 5.601172 4.514407 6.199438 6.065745 0.000000 7.369218 3.953992 7.185550 2.133763 6.646583 2.751556 7.442888 5.062663 6.310311 5.815241 6.900186 2.709354 7.166362 1.103058 7.745903 8.355746 4.904368 5.804470 6.150808 6.269053 6.199779 7.891528 7.653967 1.799865 0.000000 7.808163 4.279378 7.427381 2.053626 6.541494 3.817990 7.860804 5.648320 6.897616 6.215538 7.081877 3.288282 7.126775 1.098542 7.919168 8.881659 5.829667 6.304265 7.011962 6.361809 6.065444 7.653348 7.710171 1.815589 1.815465 0.000000 0.8156203 0.3594499 0.2733109 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= 154 154 155 155 155 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 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 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 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 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= 5886 NPrTT= 30220 LenC2= 5268 LenP2D= 17247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.10D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -762.112283810795 -762.017136344891 0.095147465904 -762.320816787396 -0.303680442504 -762.336211399502 -0.015394612106 -762.419572203472 -0.083360803971 -762.430160103034 -0.010587899561 -762.430556826617 -0.000396723583 -762.430566172159 -0.000009345542 -762.430612397279 -0.000046225121 -762.430612276424 0.000000120855 -762.430612626411 -0.000000349987 -762.430612650177 -0.000000023766 -762.430612668251 -0.000000018075 -762.430612670141 -0.000000001890 -762.430612670190 -0.000000000049 -762.430612670171 0.000000000018 -762.430612670 16 7.599309418280e+02 -3.510268187459e+03 1.127052905323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41330823e-04 2.22236345e-01 -6.25836220e-04 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 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005425810 -0.005923523 -0.001511520 0.005413122 -0.005915141 0.001537742 -0.000298373 -0.007852261 -0.002133333 0.000294446 -0.007838301 0.002176169 0.021570467 0.058008383 0.022872200 -0.021525679 0.057894922 -0.023185663 -0.006836714 -0.010219525 0.010958614 0.006833155 -0.010265371 -0.010902475 -0.009963328 0.001633731 0.002416829 0.009958309 0.001619276 -0.002423605 -0.018665444 -0.048796618 -0.018555702 0.018633058 -0.048699220 0.018822811 -0.006777976 -0.005050064 -0.005814448 0.006771657 -0.005022347 0.005843113 0.000508844 -0.002203671 -0.001126188 0.006224159 0.004160957 0.001287287 -0.000499880 -0.002200101 0.001137305 -0.006224687 0.004150798 -0.001305299 0.001498457 -0.000683405 -0.003869015 -0.001499084 -0.000663075 0.003868015 0.000223445 0.005736231 -0.001734332 -0.003073862 0.004837997 0.003132643 -0.004342351 0.006362852 -0.000830377 -0.000219997 0.005745137 0.001701879 0.003077881 0.004818318 -0.003158170 0.004346187 0.006364017 0.000795518 0.058008383 0.014556700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -762.449599337841 -762.449610610849 -0.000011273008 -762.449610529400 0.000000081449 -762.449610632545 -0.000000103144 -762.449610638938 -0.000000006393 -762.449610639942 -0.000000001005 -762.449610640054 -0.000000000112 -762.449610640069 -0.000000000015 -762.449610640 8 7.591264205059e+02 -3.587127927232e+03 1.166189574478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813902 -18.813901 -18.812880 -18.812878 -18.764632 -18.764628 -10.069320 -10.069316 -9.969142 -9.969136 -9.955728 -9.955725 -9.925039 -9.924523 -1.044173 -1.044113 -0.963465 -0.963261 -0.938200 -0.938169 -0.749681 -0.701805 -0.673126 -0.651065 -0.611867 -0.539510 -0.516210 -0.516027 -0.488296 -0.482408 -0.443316 -0.442533 -0.430968 -0.425062 -0.417255 -0.416362 -0.400233 -0.391144 -0.388631 -0.386083 -0.370105 -0.369177 -0.336787 -0.327772 -0.323403 -0.305945 -0.303495 -0.267004 -0.262882 -0.260701 -0.260526 -0.248332 -0.242064 -0.239535 -0.061436 -0.027183 -0.025372 0.022988 0.028205 0.073811 0.075101 0.079811 0.090239 0.102783 0.112945 0.116773 0.128881 0.137382 0.144984 0.158735 0.169896 0.170522 0.171802 0.174030 0.178747 0.187509 0.206771 0.224292 0.225136 0.228698 0.238274 0.246662 0.248090 0.256097 0.261844 0.267582 0.279607 0.282585 0.283881 0.291873 0.312269 0.324516 0.343215 0.353857 0.361451 0.361850 0.384049 0.394844 0.411601 0.436950 0.445141 0.449567 0.490599 0.492950 0.523428 0.547677 0.565027 0.611877 0.629300 0.648896 0.681810 0.684496 0.719381 0.727367 0.760784 0.775557 0.795752 0.807187 0.817005 0.820291 0.827015 0.832468 0.841327 0.855271 0.872023 0.891414 0.903292 0.915516 0.951883 0.970367 1.029559 1.038185 1.038210 1.046327 1.065723 1.073729 1.092250 1.094786 1.116180 1.179676 1.259066 1.321118 1.345877 1.353669 1.622059 1.637650 1.655754 1.655878 1.721863 1.735550 22.312595 22.333907 22.389340 22.492600 22.498352 22.534789 22.569158 22.686707 41.475327 41.479079 41.509221 41.514390 41.517474 41.517558 29.116175 29.116178 29.115830 29.115858 29.117504 29.117504 15.959079 15.959115 15.958267 15.958678 15.958550 15.958569 15.954832 15.956863 2.440918 2.442128 2.657535 2.662217 2.841399 2.841814 1.594902 1.672053 1.729303 1.706959 1.747793 1.928058 1.245976 1.905844 1.760339 1.654151 1.382555 1.493677 1.627307 1.924973 1.539298 1.785060 1.581735 1.542938 1.595633 1.631277 1.458232 1.455411 1.468415 1.936859 1.831970 2.230737 2.185241 2.395357 2.159501 2.322674 2.126810 1.859033 2.513063 2.321063 1.698226 2.538821 2.566385 2.283012 2.124999 1.993672 1.934805 1.437142 1.601032 1.233681 1.157553 1.615511 1.301160 2.040312 1.762557 1.497803 1.114800 1.148727 1.268617 1.276377 1.676104 1.599895 1.248234 2.041776 2.845464 2.025263 1.431633 1.597021 1.383613 1.427556 1.540389 1.567900 2.075815 1.486194 1.524738 1.835789 1.926351 1.530754 1.490192 1.517713 1.742912 1.432868 2.192173 1.930943 1.835090 2.074871 1.715711 2.776421 2.868632 1.872603 3.284186 3.203282 1.849152 2.762081 2.326505 2.506605 2.679948 2.687122 2.563251 2.572994 2.726278 2.789049 2.817318 2.736515 2.747434 2.678617 2.569474 2.736863 2.775956 2.960085 2.921205 2.725129 2.772857 2.946556 2.945850 2.915300 2.556709 2.521800 2.545571 2.632312 2.696287 2.628070 2.664388 2.716258 2.647432 3.017626 3.081673 2.749888 2.927854 3.008610 5.168095 5.180071 4.995441 5.095856 5.355935 5.293650 57.397710 57.394753 57.400402 57.393023 57.391201 57.401739 57.381992 57.394080 105.850430 105.849123 105.847428 105.846580 105.843042 105.843749 7.591264205059D+02 PT3093S 2017-11-28T03:26:08.000+01:00 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 25 26 O O O O O O C C C C C C C C H H H H H H H H H H H H -0.241593 -0.241597 -0.237460 -0.237462 -0.236449 -0.236473 -0.368901 -0.368924 -0.162795 -0.162807 0.289381 0.289394 -0.507241 -0.507238 0.251167 0.241679 0.251202 0.241683 0.251704 0.251721 0.242205 0.240412 0.237887 0.242209 0.240410 0.237886 0.00000 -18.76463 -10.06932 -10.06932 -9.96914 -9.96914 -9.95573 -9.95573 -9.92504 -9.92452 -1.04417 -1.04411 -0.96346 -0.96326 -0.93820 -0.93817 -0.74968 -0.70180 -0.67313 -0.65107 -0.61187 -0.53951 -0.51621 -0.51603 -0.48830 -0.48241 -0.44332 -0.44253 -0.43097 -0.42506 -0.41726 -0.41636 -0.40023 -0.39114 -0.38863 -0.38608 -0.37011 -0.36918 -0.33679 -0.32777 -0.32340 -0.30594 -0.30350 -0.26700 -0.26288 -0.26070 -0.26053 -0.24833 -0.24206 -0.23954 -0.06144 -0.02718 -0.02537 0.02299 0.02820 0.07381 0.07510 0.07981 0.09024 0.10278 0.11294 0.11677 0.12888 0.13738 0.14498 0.15874 0.16990 0.17052 0.17180 0.17403 0.17875 0.18751 0.20677 0.22429 0.22514 0.22870 0.23827 0.24666 0.24809 0.25610 0.26184 0.26758 0.27961 0.28258 0.28388 0.29187 0.31227 0.32452 0.34322 0.35386 0.36145 0.36185 0.38405 0.39484 0.41160 0.43695 0.44514 0.44957 0.49060 0.49295 0.52343 0.54768 0.56503 0.61188 0.62930 0.64890 0.68181 0.68450 0.71938 0.72737 0.76078 0.77556 0.79575 0.80719 0.81700 0.82029 0.82701 0.83247 0.84133 0.85527 0.87202 0.89141 0.90329 0.91552 0.95188 0.97037 1.02956 1.03819 1.03821 1.04633 1.06572 1.07373 1.09225 1.09479 1.11618 1.17968 1.25907 1.32112 1.34588 1.35367 1.62206 1.63765 1.65575 1.65588 1.72186 1.73555 22.31259 22.33391 22.38934 22.49260 22.49835 22.53479 22.56916 22.68671 41.47533 41.47908 41.50922 41.51439 41.51747 41.51756 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 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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 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1.17453 0.81434 0.80889 0.13366 0.79752 0.81438 0.83532 0.13681 0.03311 0.11616 1.17437 0.81434 0.75223 0.67522 0.98223 0.71364 0.93242 0.20188 0.08722 0.17104 1.17437 0.81434 0.75223 0.67523 0.98221 0.71522 0.93086 0.20187 0.08805 0.17021 0.50893 0.25249 0.51198 0.25449 0.50894 0.25250 0.51199 0.25450 0.51150 0.23482 0.51151 0.23485 0.51013 0.24717 0.51028 0.24825 0.51283 0.24858 0.51012 0.24717 0.51028 0.24825 0.51283 0.24858 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.233794 -0.233779 -0.241986 -0.241985 -0.275476 -0.275490 -0.386236 -0.386234 -0.141641 -0.141768 0.335248 0.335271 -0.504578 -0.504582 0.238579 0.233528 0.238569 0.233513 0.253677 0.253636 0.242701 0.241475 0.238588 0.242711 0.241465 0.238587 0.00000 -7.69120954e-05 1.49113558e-01 -5.99901269e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 0.3790 -0.0015 0.3790 -81.0576 -57.9899 -89.7548 -0.0039 -6.4866 -0.0991 -4.7902 18.2775 -13.4873 -0.0039 -6.4866 -0.0991 0.0759 45.2598 -0.0242 -0.0335 43.7920 -0.1630 0.0010 -1.8997 -0.1644 0.6693 -3195.1703 -1350.7098 -289.2797 0.8635 -163.3946 0.3968 1.6355 -28.1737 1.8406 -559.8720 -631.2635 -282.9771 -0.0935 -3.1127 0.2970 0 -762.4496106 4.52E-9 3.181E-5 -3.5613878,13.5888858,-10.027498,-0.0028625,-4.8226377,-0.0736522 C01 [X(C8H12O6)] -0.0000769 0.1491136 -0.0005999 @ -0.000018306 0.000099404 0.000015801 0.000022595 0.000098351 -0.000019314 -0.000017831 0.000032042 -0.000009018 0.000019952 0.000030732 0.000007622 0.000024210 0.000018504 0.000045620 -0.000020797 0.000017067 -0.000046388 -0.000003890 -0.000086715 0.000042485 -0.000000164 -0.000085379 -0.000039753 0.000029186 0.000013922 -0.000017118 -0.000027418 0.000015343 0.000015007 -0.000011615 -0.000101192 -0.000054179 0.000002312 -0.000097958 0.000059321 0.000003960 -0.000009306 -0.000008897 -0.000003224 -0.000008943 0.000008216 0.000004010 0.000014776 -0.000002379 0.000002277 0.000013576 -0.000003098 -0.000002845 0.000014638 0.000001807 -0.000002200 0.000012504 0.000002773 -0.000008512 -0.000000306 -0.000001191 0.000008889 -0.000000492 0.000001324 0.000005827 0.000002600 0.000008178 -0.000004939 0.000000346 0.000012690 -0.000002104 0.000001881 0.000006045 -0.000006188 0.000002149 -0.000007628 0.000004853 0.000000608 -0.000012279 0.000001964 0.000001848 -0.000005648 192.08199999999994 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1/rA:26OOOOO1O1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8s9;s1s3s5;s2s4s6;s3;s4;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000219358 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.08199999999994 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1/rA:26OOOOO1O1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8s9;s1s3s5;s2s4s6;s3;s4;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7523.inp" -scrdir="/scratch/" chk=000219358-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 000219358 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000105 0.000032 0.085853 0.028026 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.911059e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 899.3622989072 164 384 164 54 54 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 0 192.08199999999994 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1/rA:26OOOOO1O1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8s9;s1s3s5;s2s4s6;s3;s4;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.542099 0.000000 2.226456 6.446942 0.000000 6.446164 2.226478 6.609630 0.000000 2.357226 4.986379 2.349060 5.423852 0.000000 4.985085 2.357208 5.423454 2.349064 4.825192 0.000000 1.501532 4.851108 3.612893 6.214690 2.786440 4.881413 0.000000 4.851362 1.501564 6.215622 3.612903 4.882867 2.786326 3.923810 0.000000 2.471796 3.570179 4.285076 5.108243 3.350785 3.641579 1.506307 2.520335 0.000000 3.570589 2.471811 5.109282 4.284906 3.643084 3.350267 2.520366 1.506312 1.357021 0.000000 1.384802 5.461182 1.382235 5.961118 1.251735 4.874068 2.431162 5.135588 3.166475 3.894885 0.000000 5.460482 1.384799 5.961276 1.382238 4.874650 1.251736 5.134667 2.431127 3.893837 3.166220 5.224384 0.000000 3.594275 6.938938 1.482162 6.677864 2.754030 5.913068 4.834952 7.004091 5.404623 5.985496 2.408566 6.324040 0.000000 6.937571 3.594283 6.677163 1.482161 5.912755 2.754013 7.002684 4.834914 5.984089 5.404298 6.323200 2.408556 6.546301 0.000000 2.137793 4.934505 3.896665 6.289329 2.474305 5.344168 1.103686 4.164863 2.170966 2.659843 2.571228 5.362736 4.901780 7.170047 0.000000 2.044944 5.683923 4.256625 7.189029 3.773156 5.705455 1.102631 4.567154 2.174988 3.268690 3.254305 6.033915 5.592549 7.989023 1.812996 0.000000 4.934627 2.137794 6.290134 3.896666 5.345483 2.474312 4.164764 1.103688 2.659756 2.170957 5.363533 2.571231 7.171333 4.901752 4.661660 4.688454 0.000000 5.684365 2.044960 7.190029 4.256697 5.706987 3.773146 4.567445 1.102623 3.269009 2.175023 6.034938 3.254328 7.990459 5.592605 4.688844 5.078992 1.813009 0.000000 2.787419 3.859873 4.490838 5.281719 4.072217 3.405248 2.224168 2.756338 1.098559 2.134246 3.631065 3.963082 5.691456 6.009122 3.131575 2.592416 2.429646 3.563843 0.000000 3.860603 2.787836 5.283336 4.491333 3.407401 4.072225 2.756429 2.224187 2.134264 1.098558 3.964652 3.631380 6.011226 5.691845 2.429801 3.563410 3.131587 2.592173 3.111283 0.000000 3.961043 6.274503 2.132782 5.757840 2.730749 5.217224 5.025129 6.545478 5.313211 5.693783 2.698927 5.552784 1.102876 5.536822 5.072758 5.917814 6.735934 7.549364 5.600949 5.721615 0.000000 3.953862 7.370278 2.133773 7.186014 2.751114 6.646578 5.062478 7.443951 5.815295 6.311363 2.709140 6.900721 1.103058 7.166187 4.904144 5.804215 7.746848 8.356850 6.268488 6.152557 1.799862 0.000000 4.279350 7.809730 2.053624 7.428429 3.818008 6.542191 5.648333 7.862350 6.215924 6.899091 3.288288 7.083032 1.098541 7.127226 5.829639 6.304143 7.920634 8.883207 6.361508 7.014078 1.815579 1.815477 0.000000 6.272678 3.960902 5.756781 2.132788 5.216504 2.730268 6.543606 5.024818 5.691921 5.312603 5.551515 2.698686 5.536603 1.102876 6.734216 7.547461 5.072407 5.917594 5.718955 5.601172 4.514407 6.199438 6.065744 0.000000 7.369218 3.953993 7.185551 2.133764 6.646583 2.751556 7.442888 5.062664 6.310311 5.815241 6.900187 2.709354 7.166363 1.103058 7.745903 8.355747 4.904369 5.804471 6.150808 6.269053 6.199780 7.891529 7.653967 1.799866 0.000000 7.808163 4.279379 7.427381 2.053626 6.541494 3.817990 7.860803 5.648320 6.897616 6.215537 7.081877 3.288282 7.126775 1.098542 7.919169 8.881659 5.829667 6.304265 7.011962 6.361809 6.065444 7.653348 7.710171 1.815589 1.815465 0.000000 C8H12O6 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 0 192.08199999999994 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1/rA:26OOOOO1O1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s1;s2;s7;s8s9;s1s3s5;s2s4s6;s3;s4;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8156203 0.3594499 0.2733109 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= 5886 NPrTT= 30220 LenC2= 5268 LenP2D= 17247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.10D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -762.130081176033 -761.949875204225 0.180205971808 -762.324294336373 -0.374419132148 -762.382463623525 -0.058169287153 -762.433671433242 -0.051207809716 -762.449026616152 -0.015355182910 -762.449615163793 -0.000588547641 -762.449626630499 -0.000011466707 -762.449616930029 0.000009700470 -762.449613823128 0.000003106901 -762.449617415761 -0.000003592633 -762.449617481106 -0.000000065345 -762.449617501990 -0.000000020884 -762.449617504665 -0.000000002675 -762.449617504758 -0.000000000093 -762.449617504772 -0.000000000013 -762.449617505 16 7.591263645869e+02 -3.587127761907e+03 1.166189480908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790965. 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= 13530 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= 7.33D-15 1.23D-09 XBig12= 1.38D+02 6.75D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.33D-15 1.23D-09 XBig12= 4.63D+01 1.61D+00. 78 vectors produced by pass 2 Test12= 7.33D-15 1.23D-09 XBig12= 2.37D-01 6.06D-02. 78 vectors produced by pass 3 Test12= 7.33D-15 1.23D-09 XBig12= 6.96D-05 8.04D-04. 51 vectors produced by pass 4 Test12= 7.33D-15 1.23D-09 XBig12= 1.06D-08 1.14D-05. 4 vectors produced by pass 5 Test12= 7.33D-15 1.23D-09 XBig12= 1.17D-12 1.04D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.23D-09 XBig12= 2.45D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 369 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.690 -0.011 120.517 11.647 -0.001 87.027 176.676 -0.018 171.134 55.083 0.001 187.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT983.300S 2017-11-28T03:30:19.000+01:00 -18.81390 -18.81390 -18.81288 -18.81288 -18.76463 -18.76463 -10.06932 -10.06932 -9.96914 -9.96914 -9.95573 -9.95573 -9.92504 -9.92452 -1.04417 -1.04411 -0.96347 -0.96326 -0.93820 -0.93817 -0.74968 -0.70181 -0.67313 -0.65107 -0.61187 -0.53951 -0.51621 -0.51603 -0.48830 -0.48241 -0.44332 -0.44253 -0.43097 -0.42506 -0.41726 -0.41636 -0.40023 -0.39114 -0.38863 -0.38608 -0.37011 -0.36918 -0.33679 -0.32777 -0.32340 -0.30595 -0.30350 -0.26700 -0.26288 -0.26070 -0.26053 -0.24833 -0.24206 -0.23954 -0.06144 -0.02718 -0.02537 0.02299 0.02821 0.07381 0.07510 0.07981 0.09024 0.10278 0.11294 0.11677 0.12888 0.13738 0.14498 0.15873 0.16990 0.17052 0.17180 0.17403 0.17874 0.18751 0.20677 0.22429 0.22514 0.22870 0.23827 0.24666 0.24809 0.25610 0.26184 0.26758 0.27960 0.28259 0.28388 0.29187 0.31227 0.32451 0.34322 0.35386 0.36145 0.36184 0.38404 0.39484 0.41160 0.43694 0.44514 0.44956 0.49060 0.49295 0.52343 0.54767 0.56503 0.61188 0.62930 0.64890 0.68181 0.68449 0.71938 0.72737 0.76079 0.77556 0.79575 0.80719 0.81700 0.82029 0.82702 0.83247 0.84133 0.85527 0.87203 0.89141 0.90329 0.91551 0.95188 0.97037 1.02956 1.03818 1.03821 1.04633 1.06572 1.07372 1.09225 1.09479 1.11618 1.17967 1.25907 1.32112 1.34588 1.35367 1.62206 1.63765 1.65575 1.65588 1.72187 1.73555 22.31259 22.33391 22.38934 22.49260 22.49835 22.53479 22.56916 22.68671 41.47533 41.47908 41.50922 41.51439 41.51747 41.51756 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.233791 -0.233777 -0.241989 -0.241986 -0.275473 -0.275489 -0.386269 -0.386268 -0.141638 -0.141753 0.335252 0.335279 -0.504569 -0.504576 0.238588 0.233534 0.238577 0.233520 0.253679 0.253634 0.242699 0.241472 0.238588 0.242710 0.241463 0.238586 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O O C C C C C C C C -0.233791 -0.233777 -0.241989 -0.241986 -0.275473 -0.275489 0.085854 0.085828 0.112040 0.111881 0.335252 0.335279 0.218189 0.218183 0.00000 -2.42333228e-04 1.49140973e-01 -1.01619004e-04 1.13689645e+02 -1.09588680e-02 1.20516924e+02 1.16470799e+01 -1.31487009e-03 8.70273807e+01 -0.0007 -0.0004 -0.0001 2.0161 7.0984 7.3784 18.8237 24.8850 43.0419 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 18.6436 23.8506 42.9928 57.9259 65.1612 94.3653 95.6276 123.7506 128.1879 170.4638 184.4058 187.3081 222.6732 253.0731 309.3439 332.2493 333.6629 389.7999 501.8498 506.5213 552.0664 622.6000 623.3755 697.9215 699.2123 797.8124 822.1847 843.5679 890.5844 894.1799 931.4084 988.0716 989.0237 1035.5196 1038.2088 1096.6826 1118.0141 1118.0402 1143.5525 1153.7811 1155.8173 1177.3728 1201.1205 1220.3476 1249.3251 1295.9571 1296.4790 1349.6978 1366.3755 1427.8904 1427.9550 1452.7124 1453.4648 1454.0149 1454.0698 1464.0372 1464.3336 1631.0589 1631.6426 1689.9419 3004.9654 3005.0924 3029.6638 3030.4416 3099.7563 3099.9214 3106.9794 3107.0201 3120.2366 3127.3631 3152.3573 3152.3735 5.4512 4.5692 4.8603 5.5935 4.6123 1.3167 1.2678 2.3135 3.1456 3.0576 5.3921 4.7546 3.1422 3.2548 4.4826 3.3400 5.6099 3.2722 3.3527 3.8876 3.5203 6.4155 6.3639 11.8117 12.0859 2.6051 5.4658 3.6728 4.3713 8.0434 1.9744 1.1879 1.8092 6.3915 7.6727 4.3304 1.2551 1.2559 2.3344 1.5267 1.5923 5.3076 6.6690 1.1862 1.1243 1.2794 1.1954 1.2325 1.2906 1.1862 1.1862 1.1063 1.1035 1.0521 1.0499 1.0520 1.0527 8.6778 8.6195 6.3526 1.0299 1.0299 1.0571 1.0575 1.1053 1.1053 1.1049 1.1050 1.0994 1.0892 1.1044 1.1044 0.0011 0.0015 0.0053 0.0111 0.0115 0.0069 0.0068 0.0209 0.0305 0.0523 0.1080 0.0983 0.0918 0.1228 0.2527 0.2172 0.3680 0.2929 0.4975 0.5877 0.6321 1.4652 1.4571 3.3898 3.4814 0.9770 2.1769 1.5399 2.0427 3.7892 1.0092 0.6833 1.0427 4.0380 4.8727 3.0686 0.9243 0.9250 1.7986 1.1974 1.2533 4.3349 5.6687 1.0408 1.0339 1.2660 1.1838 1.3228 1.4197 1.4250 1.4251 1.3756 1.3735 1.3106 1.3078 1.3285 1.3300 13.6019 13.5201 10.6892 5.4791 5.4798 5.7170 5.7222 6.2572 6.2578 6.2844 6.2848 6.3066 6.2763 6.4661 6.4662 0.0057 0.0205 2.1121 0.8310 0.1040 0.1211 2.4688 8.2735 0.4943 9.6639 0.0234 6.4388 0.4686 16.2314 21.1648 6.2661 24.2454 14.8509 2.0934 2.1047 7.5856 1.2380 1.5083 40.0308 4.9020 34.4124 1.2859 14.2837 30.4898 118.6086 3.2758 94.9831 4.1745 14.8974 8.3568 65.9104 0.0045 0.0270 2.6009 13.7658 52.7278 251.4215 1126.6974 4.5045 16.6716 0.4260 2.6828 16.1280 3.7228 34.2547 23.3815 41.1734 28.1284 22.9261 0.8691 4.6375 14.6575 383.7438 2.3923 0.0811 8.1801 59.5450 15.7436 42.8049 2.1716 6.3383 53.4991 3.0297 0.9588 20.6587 8.0062 23.3465 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.06 0.02 -0.03 -0.06 0.02 0.03 0.20 0.06 0.01 -0.20 0.06 -0.01 0.13 -0.06 0.00 -0.13 -0.06 0.00 0.00 -0.03 -0.06 0.00 -0.03 0.06 0.01 -0.06 -0.02 -0.01 -0.06 0.02 0.13 0.00 -0.01 -0.13 0.00 0.01 0.28 0.05 0.04 -0.28 0.05 -0.04 -0.03 -0.07 -0.06 -0.02 0.01 -0.10 0.03 -0.07 0.06 0.02 0.01 0.10 0.04 -0.05 -0.01 -0.04 -0.05 0.01 0.31 -0.02 0.05 0.28 0.06 0.03 0.33 0.10 0.05 -0.31 -0.02 -0.05 -0.28 0.06 -0.03 -0.33 0.10 -0.05 -0.06 -0.06 0.12 0.06 -0.06 -0.12 -0.03 -0.06 -0.04 0.03 -0.06 0.04 0.14 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