Gaussian 09 GINC-KIMIK2022 CBGUSER 000264510 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.0965999999999 0 1 AuxInfo=1/0/N:13,12,11,9,14,10,7,8,5,6,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s2s3;s5;s1s7;s7;s6s9;s8;s10s11;s1;s4s5;s9;s11;s12;s5;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17924.inp" -scrdir="/scratch/" chk=000264510.chk nprocshared=4 mem=7GB #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 000264510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 7 7 8 9 9 10 11 11 12 13 13 13 14 8 13 6 6 14 7 14 18 10 8 9 11 10 15 12 12 16 17 19 20 21 22 1.3733 1.4513 1.2231 1.218 1.2131 1.4262 1.4096 1.0249 1.4767 1.4364 1.394 1.3948 1.409 1.1069 1.3982 1.3978 1.0876 1.0963 1.0942 1.0942 1.0986 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 14 2 2 3 5 5 8 1 1 7 7 7 10 6 6 9 8 8 12 10 10 11 1 1 1 19 19 20 4 4 5 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 14 18 18 3 10 10 8 9 9 7 11 11 10 15 15 9 12 12 12 16 16 11 17 17 19 20 21 20 21 21 5 22 22 118.1168 125.4675 115.1135 119.4191 124.6791 117.1345 118.1863 118.0705 123.5361 118.3934 112.8918 125.5207 121.5875 119.3709 120.946 119.683 119.0166 119.106 121.8774 119.2936 121.2844 119.422 119.4771 119.9961 120.5267 110.2073 110.2133 101.5447 112.2099 111.088 111.086 122.8714 124.4655 112.663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 8 14 14 18 18 7 7 18 18 2 2 3 3 5 5 9 9 5 5 8 8 1 1 7 7 7 7 15 15 6 6 9 9 8 8 16 16 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 13 13 13 7 7 7 7 14 14 14 14 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 7 11 19 20 21 8 9 8 9 4 22 4 22 9 12 9 12 1 11 1 11 10 15 10 15 12 16 12 16 6 12 6 12 11 17 11 17 10 17 10 17 179.988 -0.0143 62.2259 -62.159 -179.9667 179.9924 -0.0116 0.0157 -179.9883 0.0053 179.9995 179.9811 -0.0247 -179.9779 0.022 0.0231 -179.9769 -0.0014 -179.9993 -179.9975 0.0046 -179.9973 0.004 -0.0013 180.0 179.9976 -0.0042 -0.0047 179.9934 179.9983 -0.0017 -0.003 179.997 -179.9984 0.002 0.0016 -179.998 0.0016 -179.9988 -179.9965 0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4627 LenP2D= 16052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.23D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00677 0.01013 0.01345 0.01458 0.01564 0.01639 0.01746 0.01826 0.01957 0.02045 0.02047 0.02082 0.02115 0.02135 0.02139 0.07492 0.09803 0.10034 0.10624 0.14388 0.15519 0.16000 0.16000 0.16003 0.16007 0.16124 0.16614 0.18807 0.22230 0.22269 0.23043 0.23655 0.24589 0.25000 0.25001 0.25107 0.26629 0.28407 0.32780 0.33468 0.33843 0.33929 0.34175 0.34327 0.34525 0.35149 0.38395 0.40156 0.41540 0.42451 0.42782 0.43599 0.45220 0.46132 0.47090 0.50100 0.51107 0.66786 0.95057 0.98039 RFO step: Lambda=-1.12467283D-06. 1 2 0.00033019 0.00000008 0.00000385 0.00000385 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.64448 2.77621 2.44529 2.43777 2.37814 2.67329 2.62967 1.93798 2.79964 2.71132 2.66494 2.66450 2.67108 2.06250 2.66286 2.66200 2.06558 2.06422 2.08922 2.08923 2.07694 2.10427 2.06529 2.23229 1.99775 2.05314 2.16310 2.05675 2.06333 2.02839 2.17033 2.08447 1.98964 2.18244 2.11110 2.06454 2.10770 2.11095 2.06866 2.07006 2.14447 2.09013 2.10643 2.08662 2.07167 2.08665 2.12487 1.93290 1.93320 1.83557 1.92300 1.91881 1.91867 2.19756 2.14557 1.94006 -3.13986 0.00122 1.07046 -1.06856 -3.14064 -3.14110 0.00087 0.00035 -3.14087 0.00027 3.14142 -3.14118 -0.00002 3.14132 -0.00019 -0.00027 3.14141 -0.00001 -3.14112 3.14123 0.00012 3.14135 -0.00029 0.00015 -3.14150 -3.14143 -0.00038 -0.00037 3.14068 3.14151 -0.00017 -0.00004 3.14147 3.14143 -0.00013 -0.00007 3.14154 0.00034 -3.14127 -3.14071 0.00086 -0.00001 -0.00004 0.00044 0.00048 0.00021 0.00004 -0.00013 0.00000 -0.00036 -0.00011 -0.00003 0.00007 0.00000 0.00001 0.00004 -0.00010 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00004 -0.00006 0.00002 0.00005 -0.00003 0.00002 0.00002 -0.00008 0.00007 0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00005 -0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.00005 0.00064 0.00066 0.00040 0.00013 -0.00031 -0.00007 -0.00127 -0.00016 0.00026 -0.00016 -0.00022 0.00005 0.00001 -0.00014 -0.00010 -0.00007 -0.00012 -0.00012 0.00000 -0.00033 0.00008 0.00007 -0.00004 -0.00003 -0.00055 0.00028 0.00022 0.00013 -0.00022 0.00009 -0.00014 0.00001 0.00013 -0.00037 -0.00005 0.00042 -0.00005 -0.00026 0.00031 -0.00010 -0.00002 0.00012 -0.00006 -0.00019 0.00024 0.00000 0.00001 0.00005 -0.00014 0.00005 0.00004 -0.00004 -0.00090 0.00091 0.00001 0.00001 -0.00009 0.00008 0.00000 0.00004 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00004 -0.00004 0.00000 0.00001 0.00004 0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00004 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00019 -0.00004 0.00025 0.00027 0.00007 -0.00003 -0.00019 0.00007 -0.00054 -0.00019 -0.00020 0.00028 0.00028 -0.00005 0.00028 -0.00013 0.00007 0.00008 0.00014 0.00014 -0.00002 0.00025 -0.00021 -0.00004 0.00003 0.00001 -0.00009 0.00002 0.00007 -0.00020 0.00017 0.00003 -0.00011 0.00018 -0.00007 0.00029 -0.00026 -0.00003 0.00025 0.00019 -0.00044 0.00002 0.00003 -0.00005 0.00017 -0.00018 0.00000 0.00003 0.00002 -0.00021 0.00011 0.00001 0.00002 -0.00015 0.00045 -0.00030 0.00004 0.00006 0.00009 -0.00009 0.00000 0.00001 0.00004 0.00002 0.00005 -0.00017 0.00018 -0.00018 0.00018 -0.00003 -0.00003 0.00004 0.00005 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00002 0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00011 -0.00009 0.00089 0.00093 0.00047 0.00010 -0.00050 0.00000 -0.00181 -0.00035 0.00006 0.00011 0.00006 0.00000 0.00028 -0.00027 -0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00008 -0.00013 0.00003 -0.00001 -0.00002 -0.00062 0.00032 0.00030 -0.00007 -0.00005 0.00012 -0.00025 0.00019 0.00006 -0.00008 -0.00031 0.00039 0.00020 -0.00007 -0.00013 -0.00008 0.00001 0.00007 0.00012 -0.00036 0.00025 0.00003 0.00003 -0.00016 -0.00002 0.00006 0.00006 -0.00018 -0.00044 0.00062 0.00005 0.00007 0.00000 -0.00001 -0.00001 0.00005 0.00005 0.00004 0.00004 -0.00020 0.00018 -0.00019 0.00019 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 2.64459 2.77612 2.44618 2.43869 2.37861 2.67339 2.62917 1.93798 2.79783 2.71097 2.66500 2.66461 2.67114 2.06250 2.66314 2.66173 2.06555 2.06423 2.08924 2.08925 2.07693 2.10418 2.06516 2.23232 1.99774 2.05312 2.16248 2.05707 2.06363 2.02832 2.17028 2.08459 1.98939 2.18263 2.11116 2.06446 2.10739 2.11133 2.06887 2.06999 2.14433 2.09005 2.10645 2.08669 2.07178 2.08629 2.12512 1.93293 1.93323 1.83541 1.92297 1.91887 1.91873 2.19738 2.14512 1.94068 -3.13981 0.00129 1.07046 -1.06857 -3.14065 -3.14105 0.00092 0.00039 -3.14083 0.00006 -3.14158 -3.14137 0.00017 3.14130 -0.00021 -0.00026 3.14142 0.00001 -3.14111 3.14126 0.00013 3.14135 -0.00029 0.00014 -3.14150 -3.14145 -0.00040 -0.00038 3.14067 3.14151 -0.00017 -0.00003 3.14147 3.14143 -0.00014 -0.00007 3.14154 0.00034 -3.14127 -3.14071 0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000481 0.000084 0.001361 0.000330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.919890e-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 1 1 2 3 4 5 5 5 6 7 7 8 9 9 10 11 11 12 13 13 13 14 8 13 6 6 14 7 14 18 10 8 9 11 10 15 12 12 16 17 19 20 21 22 1.3994 1.4691 1.294 1.29 1.2585 1.4146 1.3916 1.0255 1.4815 1.4348 1.4102 1.41 1.4135 1.0914 1.4091 1.4087 1.0931 1.0923 1.1056 1.1056 1.0991 1.1135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 7 14 2 2 3 5 5 8 1 1 7 7 7 10 6 6 9 8 8 12 10 10 11 1 1 1 19 19 20 4 4 5 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 14 18 18 3 10 10 8 9 9 7 11 11 10 15 15 9 12 12 12 16 16 11 17 17 19 20 21 20 21 21 5 22 22 118.3325 127.901 114.4626 117.6364 123.9368 117.8431 118.2202 116.2182 124.3506 119.4312 113.9981 125.0448 120.9571 118.2894 120.7624 120.9483 118.5257 118.6054 122.8689 119.7555 120.6897 119.5547 118.6979 119.5561 121.746 110.7472 110.7643 105.1703 110.1798 109.9395 109.9319 125.9109 122.9318 111.1573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001 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 13 13 8 8 8 14 14 18 18 7 7 18 18 2 2 3 3 5 5 9 9 5 5 8 8 1 1 7 7 7 7 15 15 6 6 9 9 8 8 16 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 13 13 13 7 7 7 7 14 14 14 14 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 7 11 19 20 21 8 9 8 9 4 22 4 22 9 12 9 12 1 11 1 11 10 15 10 15 12 16 12 16 6 12 6 12 11 17 11 17 10 17 10 -179.901 0.0701 61.333 -61.224 -179.9454 -179.9718 0.0496 0.0201 -179.9585 0.0153 -180.0096 -179.9764 -0.0013 179.9842 -0.0111 -0.0152 179.9895 -0.0003 -179.9727 179.9794 0.007 179.9863 -0.0166 0.0084 -179.9945 -179.9905 -0.0217 -0.0213 179.9475 179.995 -0.0099 -0.0021 179.993 179.9908 -0.0077 -0.0042 179.9973 0.0197 -179.9818 -179.9495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.0965999999999 AuxInfo=1/0/N:13,12,11,9,14,10,7,8,5,6,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s2s3;s5;s1s7;s7;s6s9;s8;s10s11;s1;s4s5;s9;s11;s12;s5;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.286455 0.000000 6.259229 2.162128 0.000000 4.881860 5.997228 4.335312 0.000000 2.641770 6.028845 5.095040 2.305408 0.000000 5.612394 1.223107 1.218004 4.779980 4.971451 0.000000 2.341808 4.725772 4.132755 2.899129 1.426236 3.764404 0.000000 1.373334 4.920462 4.942420 4.320285 2.454687 4.244953 1.436420 0.000000 3.625281 3.573850 2.740019 2.797689 2.484761 2.486800 1.393971 2.431206 0.000000 4.136179 2.307398 2.315867 4.153702 3.754217 1.476685 2.419686 2.768290 1.408954 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0.00118 0.00069 -0.00047 -0.00145 -0.00092 -0.01146 -0.00185 0.00215 -0.01042 -0.00503 0.00557 -0.00162 0.00639 -0.01352 0.01302 -0.01744 0.01186 0.05284 0.00003 0.03971 -0.07782 0.00000 -0.02128 -0.00080 -0.08054 -0.01048 0.00004 0.02771 -0.10677 0.00007 0.00318 -0.01395 -0.00001 0.00002 0.00000 0.00591 0.00004 -0.09198 0.24727 -0.00002 0.00002 -0.00004 0.00001 -0.00006 0.07130 -0.05976 -0.19948 0.40920 0.00015 -0.84566 -0.48124 0.16393 0.25527 -0.00073 -0.36827 0.11928 -0.12840 -0.04085 -0.00051 -0.06212 0.34604 -0.48851 0.00189 -0.07016 -0.53906 0.00614 -1.01151 0.40200 -0.15169 0.46299 0.00614 -0.70109 0.08835 1.84126 1.29363 -0.62308 0.73856 0.00093 0.05831 -0.34519 -0.00034 0.07218 -0.73206 0.78914 0.00809 0.23505 0.00003 -0.56249 1.48864 0.06119 0.00045 -0.33348 -0.10728 -0.04194 -0.34350 0.51629 0.00340 -0.29923 0.22442 -0.00030 -0.57515 0.35292 0.00033 -1.06393 0.01152 -0.95720 1.22512 0.13563 0.00373 0.46132 -0.39051 -1.31105 -0.90600 -1.32850 0.00118 0.25149 -1.85688 -1.62357 -0.10625 0.99605 0.44676 0.75598 0.92905 0.07001 0.16551 0.12692 0.26442 0.44175 1.41278 -0.03313 -0.02621 -0.09878 -0.09524 -0.00638 0.02924 -0.01351 -0.05272 0.01861 -0.03763 -0.01127 -0.03589 -0.01640 -0.09929 -0.00196 -0.00752 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13224 0.85945 0.93780 0.89277 1.04448 1.11605 1.30031 0.23703 0.29305 0.47285 1.13259 0.85895 0.98065 0.90505 1.21286 1.08243 1.05724 0.34000 0.26565 0.36051 1.13260 0.85893 0.98243 0.90537 1.33638 0.97257 1.04193 0.40631 0.19391 0.34767 1.13245 0.85926 0.97366 0.84269 1.11364 1.28748 1.00725 0.21638 0.40892 0.36644 1.15916 0.83112 0.82545 0.74053 0.99108 0.97306 1.14929 0.18551 0.09349 0.47219 1.15949 0.83052 0.90072 0.55971 1.03166 0.96932 0.98407 0.18788 0.05816 0.28976 1.17431 0.81402 0.75865 0.33285 0.90516 0.85333 0.83909 -0.12603 -0.07609 0.20433 1.17439 0.81389 0.77662 0.29327 0.77216 0.95521 0.82920 -0.00695 0.01591 0.19532 1.17431 0.81398 0.74796 0.60161 0.90486 0.97661 0.75777 0.14013 0.14674 0.20776 1.17432 0.81391 0.76265 0.37504 0.78835 0.94942 0.86088 -0.04803 -0.28963 0.22252 1.17426 0.81413 0.74558 0.51987 0.91914 0.93044 0.81511 -0.01584 0.10584 0.27587 1.17434 0.81403 0.75087 0.57542 0.93700 0.93479 0.75595 0.13642 0.12488 0.20921 1.17433 0.81426 0.75227 0.68744 0.92423 0.75007 0.97358 0.19472 0.08137 0.17847 1.17451 0.81424 0.79972 0.36852 0.92916 0.86083 0.73864 0.09988 0.12348 0.15713 0.48810 0.15533 0.51604 0.22824 0.50580 0.21133 0.48557 0.17983 0.51520 0.24906 0.51520 0.24908 0.51302 0.23963 0.51464 0.29953 8.8457 4.2344 -1.1721 9.8768 -81.8423 -78.6872 -80.6869 0.0870 -0.4341 -0.5556 -1.4368 1.7183 -0.2815 0.0870 -0.4341 -0.5556 112.4663 68.6802 13.4806 42.7315 4.4173 -4.4617 -9.0570 5.1331 -7.7164 -8.0574 -2345.4827 -1537.3687 -124.4095 30.5611 63.4664 -39.5115 110.0072 66.2768 103.5458 -529.7608 -384.1781 -269.1531 20.0656 20.0162 1.7314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:13,12,11,9,14,10,7,8,5,6,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s2s3;s5;s1s7;s7;s6s9;s8;s10s11;s1;s4s5;s9;s11;s12;s5;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.388962 0.000000 6.353670 2.280867 0.000000 4.954466 6.249963 4.501765 0.000000 2.628905 6.108028 5.137673 2.361023 0.000000 5.661303 1.293989 1.290010 4.961438 4.985791 0.000000 2.376986 4.802454 4.177905 3.000261 1.414642 3.774839 0.000000 1.399398 4.999789 5.011056 4.407990 2.419333 4.266614 1.434771 0.000000 3.681909 3.649075 2.768510 2.944934 2.498256 2.488540 1.410224 2.456778 0.000000 4.180178 2.379074 2.380422 4.317637 3.755706 1.481506 2.424048 2.785125 1.413475 0.000000 2.492471 4.170276 4.803630 5.424861 3.728022 3.774136 2.475462 1.409992 2.853084 2.424115 0.000000 3.754209 2.762083 3.645068 5.395636 4.258370 2.485858 2.847168 2.438023 2.479005 1.409123 1.408672 0.000000 1.469107 7.076132 7.430854 6.422623 4.095561 6.566945 3.736751 2.463324 4.916571 5.113108 2.909570 4.317297 0.000000 4.000911 6.669889 5.245633 1.258455 1.391563 5.432019 2.521157 3.757475 3.065920 4.471548 4.982147 5.279358 5.458914 0.000000 4.556321 3.991544 2.446702 2.260185 2.776236 2.707058 2.180468 3.454348 1.091428 2.185370 3.944404 3.463752 5.880367 2.811851 0.000000 2.779058 4.821833 5.768985 6.457797 4.599562 4.650912 3.468780 2.180841 3.946137 3.416173 1.093055 2.167513 2.602462 5.920793 5.037440 0.000000 4.671876 2.411092 3.962006 6.399240 5.350671 2.680267 3.938954 3.440190 3.455434 2.167340 2.190158 1.092337 5.003369 6.352008 4.347199 2.522661 0.000000 2.128719 6.864767 6.086580 3.241050 1.025535 5.819570 2.062634 2.498345 3.368090 4.485894 3.906751 4.726879 3.509115 2.076563 3.777373 4.592588 5.802436 0.000000 2.128682 6.961883 7.506319 6.876684 4.623940 6.567402 4.105945 2.781970 5.149560 5.170588 2.897294 4.244351 1.105569 5.986001 6.150707 2.402534 4.803132 4.135561 0.000000 2.128896 6.960742 7.506378 6.878492 4.625903 6.566878 4.106756 2.781468 5.150111 5.170068 2.895134 4.242626 1.105571 5.988241 6.151770 2.399083 4.800721 4.137938 1.813247 0.000000 2.052146 8.127901 8.345139 6.825004 4.464659 7.553997 4.427699 3.334105 5.722929 6.082037 3.978019 5.379161 1.099070 5.737080 6.607845 3.697180 6.097104 3.673152 1.805271 1.805189 0.000000 4.394203 7.773528 6.347670 2.085017 2.072426 6.542486 3.425151 4.474373 4.149613 5.542200 5.800446 6.256297 5.778806 1.113530 3.921941 6.653471 7.342405 2.272890 6.372082 6.374777 5.849225 0.000000 0.8441065 0.5224223 0.3233851 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4614 LenP2D= 15973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.65D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -718.735095640483 -718.720088221938 0.015007418545 -716.409869662595 2.310218559342 -718.802802950726 -2.392933288131 -718.989305589510 -0.186502638784 -718.696079455715 0.293226133795 -719.045433634260 -0.349354178545 -719.075922800414 -0.030489166153 -719.078621423261 -0.002698622847 -719.078759481151 -0.000138057890 -719.078814517443 -0.000055036292 -719.078821640287 -0.000007122843 -719.078826549355 -0.000004909068 -719.078808650862 0.000017898493 -719.078728956119 0.000079694743 -719.078814634720 -0.000085678600 -719.078819947279 -0.000005312559 -719.078820676990 -0.000000729711 -719.078820709889 -0.000000032900 -719.078820728804 -0.000000018914 -719.078820729477 -0.000000000673 -719.078820729688 -0.000000000211 -719.078820729677 0.000000000011 -719.078820729683 -0.000000000006 -719.078820730 24 7.167736842214e+02 -3.420766982627e+03 1.116125415150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.48018018e+00 1.66592501e+00 -4.61144382e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009098549 -0.005453309 0.000249397 -0.056885175 0.076791019 -0.007907940 -0.027909049 -0.093275976 0.015577350 -0.057426805 -0.034355154 0.008618248 -0.000203761 0.001939712 -0.000256148 0.069560364 0.014621089 -0.006445015 0.008853115 -0.002328053 -0.000201866 -0.001544762 -0.017040959 0.002578091 -0.019202674 -0.015901927 0.003554585 0.013166688 0.000464152 -0.000864202 0.000060395 0.004404916 -0.000663717 -0.011993077 0.010491656 -0.000818758 0.011430252 -0.008475926 0.000559015 0.048475039 0.039336114 -0.008825127 0.004140156 0.010235615 -0.001768348 0.001846375 0.003096117 -0.000542721 0.000452608 -0.002569046 0.000339164 -0.000244411 -0.000702311 0.000112859 -0.000369137 0.006800530 0.003465431 -0.000909986 0.005525593 -0.005215514 0.002584620 0.008089970 -0.001363289 0.007020679 -0.001693821 -0.000181496 0.093275976 0.022933749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -719.097929376859 -719.098135424292 -0.000206047432 -719.098081687216 0.000053737076 -719.098140043014 -0.000058355798 -719.098146827546 -0.000006784532 -719.098147528522 -0.000000700976 -719.098147755720 -0.000000227198 -719.098147770328 -0.000000014608 -719.098147770549 -0.000000000221 -719.098147770643 -0.000000000094 -719.098147770671 -0.000000000028 -719.098147770646 0.000000000025 -719.098147771 12 7.159584748223e+02 -3.395761125640e+03 1.104118607363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 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 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 -18.840200 -18.792868 -18.791993 -18.761064 -14.204113 -14.064453 -10.018572 -10.007296 -9.987166 -9.986968 -9.973823 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0.831285 0.859236 0.874237 0.906626 0.923386 0.949636 0.971511 1.004419 1.015700 1.039455 1.069356 1.081629 1.104245 1.121476 1.146671 1.205688 1.278334 1.309650 1.362645 1.398195 1.473904 1.553516 1.620414 1.756616 1.764275 22.225083 22.394605 22.478251 22.533891 22.560571 22.633058 22.679875 22.748258 31.350955 31.466375 41.454119 41.493649 41.517186 41.566037 29.116517 29.116747 29.116892 29.117888 22.046855 22.044378 15.957967 15.955600 15.958236 15.955478 15.954151 15.954372 15.954193 15.953187 2.494886 2.523919 2.507754 2.817778 2.133618 1.650506 1.884287 1.692117 1.739103 1.934850 1.768028 1.478714 1.746316 1.856414 1.554343 2.190317 1.668374 1.589281 1.652941 1.230325 2.174518 1.365223 1.531439 1.236681 1.673270 2.258920 1.379123 1.612515 2.061766 1.594628 1.656968 2.416589 2.385861 1.601462 2.572495 2.343861 1.797586 2.488855 1.737065 1.891034 2.059756 1.958261 2.341153 1.283671 1.359215 2.012583 2.554101 1.747114 1.683189 1.708259 1.168600 1.819276 1.711142 2.074318 2.429932 1.299193 1.117399 2.205947 1.947769 1.850421 1.228088 2.182026 2.295754 1.279287 2.059681 1.584422 1.163810 1.975690 1.554375 1.448696 1.367154 2.059977 1.847729 1.929253 1.554697 2.177226 2.257797 2.627491 1.531231 2.149717 2.518526 1.463544 2.006990 3.108693 2.073369 2.427790 2.406138 2.139067 2.206038 3.174698 2.305480 2.777922 2.083482 2.544547 2.649239 2.530324 2.629087 2.707885 2.598908 2.376174 2.485530 2.730986 2.530579 2.522815 2.762020 2.680225 2.756729 2.687173 2.813928 2.773595 2.733549 2.500004 2.789651 2.883224 2.833780 2.936976 2.836024 2.923025 2.910281 3.061519 2.781152 3.817441 3.278776 3.832505 4.770101 4.884501 5.405868 5.349234 57.410706 57.395548 57.390266 57.411743 57.406489 57.397366 57.398120 57.383942 80.066760 80.073184 105.851889 105.849546 105.840962 105.838136 7.159584748223D+02 PT1006.500S 2018-02-26T19:02:12.000+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 O O O O N N C C C C C C C C H H H H H H H H -0.286034 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156 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 -18.84020 -18.79287 -18.79199 -18.76106 -14.20411 -14.06445 -10.01857 -10.00730 -9.98717 -9.98697 -9.97382 -9.94457 -9.94207 -9.93569 -1.10200 -1.01568 -0.97051 -0.94632 -0.88768 -0.81673 -0.74749 -0.71834 -0.69168 -0.63306 -0.62229 -0.57068 -0.54826 -0.52055 -0.50166 -0.48122 -0.46219 -0.46072 -0.45253 -0.45187 -0.43105 -0.42141 -0.40753 -0.40369 -0.39694 -0.37015 -0.36382 -0.35855 -0.32613 -0.31644 -0.29667 -0.26123 -0.25027 -0.24762 -0.23110 -0.22413 -0.21800 -0.13076 -0.07925 -0.04859 -0.02186 -0.00151 0.05340 0.05916 0.06829 0.08526 0.09318 0.11270 0.12219 0.13112 0.13720 0.14374 0.15481 0.16632 0.17346 0.17968 0.19806 0.20822 0.22284 0.23513 0.23972 0.25145 0.26393 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13228 0.85944 0.93850 0.90404 1.03024 1.10967 1.30075 0.24427 0.30437 0.47744 1.13276 0.85884 0.99026 0.92866 1.19438 1.04246 1.05087 0.36078 0.28072 0.37699 1.13277 0.85882 0.99209 0.92996 1.32536 0.92603 1.03371 0.42518 0.21130 0.36442 1.13255 0.85919 0.97709 0.86437 1.11053 1.25347 1.00473 0.25699 0.40148 0.37649 1.15914 0.83112 0.82715 0.72850 0.99727 0.98145 1.14578 0.18736 0.08224 0.46316 1.15966 0.83046 0.89437 0.64808 1.00303 0.94350 0.96177 0.17598 0.05831 0.30831 1.17432 0.81403 0.75966 0.33640 0.90390 0.85312 0.83711 -0.13176 -0.09364 0.20398 1.17442 0.81391 0.77411 0.32463 0.76002 0.95201 0.82651 -0.01080 0.01486 0.19883 1.17432 0.81399 0.75056 0.59621 0.89764 0.97465 0.75947 0.14502 0.15249 0.20494 1.17436 0.81395 0.76413 0.37932 0.77711 0.94845 0.85572 -0.08185 -0.28161 0.22053 1.17430 0.81414 0.74615 0.53300 0.91325 0.92629 0.80603 -0.01326 0.10198 0.27419 1.17436 0.81404 0.75210 0.58058 0.93338 0.93071 0.75355 0.13883 0.12085 0.20939 1.17436 0.81430 0.74964 0.69285 0.92453 0.74011 0.96748 0.19796 0.08412 0.18156 1.17455 0.81429 0.79699 0.37352 0.92672 0.84886 0.73105 0.10259 0.12915 0.16841 0.49468 0.14716 0.51365 0.23282 0.50580 0.20601 0.48428 0.17166 0.51066 0.25382 0.51068 0.25388 0.51189 0.23687 0.51101 0.31233 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 O O O O N N C C C C C C C C H H H H H H H H -0.301004 -0.216715 -0.199651 -0.236877 -0.403180 0.016528 0.342888 0.171505 -0.469298 0.429878 -0.276069 -0.407792 -0.526907 -0.066114 0.358163 0.253528 0.288190 0.344064 0.235517 0.235444 0.251239 0.176664 0.00000 3.61831319e+00 1.94627790e+00 -5.10313507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.1968 4.9469 -1.2971 10.5231 -82.6081 -81.5245 -81.1955 1.3608 -0.6108 -0.3301 -0.8321 0.2515 0.5806 1.3608 -0.6108 -0.3301 126.8965 87.8528 12.8988 41.6419 7.4051 -5.5831 -7.7131 6.3713 -10.0374 -7.8826 -2428.7874 -1640.1010 -126.0605 54.2174 62.0046 -4.7380 118.7138 67.0905 106.0131 -540.6430 -397.8879 -277.2441 18.4055 16.2367 5.9406 0 -719.0981478 2.728E-9 1.551E-4 -0.618638,0.1869874,0.4316506,1.0117157,-0.4540913,-0.2454384 C01 [X(C8H8N2O4)] 3.6183132 1.9462779 -0.5103135 @ 0.000027244 -0.000046345 0.000002159 -0.000294583 0.000335199 -0.000025665 -0.000198370 -0.000431427 0.000080645 -0.000195743 -0.000084272 0.000038612 -0.000057477 -0.000111092 0.000027358 0.000847703 0.000163055 -0.000078098 -0.000004854 0.000113115 -0.000015587 0.000011177 -0.000071080 0.000010512 -0.000010090 0.000016596 -0.000001350 -0.000348169 -0.000094385 0.000038033 -0.000140331 0.000020749 0.000006099 0.000121671 0.000072622 -0.000015395 -0.000005693 -0.000018866 0.000002295 0.000277320 0.000237134 -0.000097030 0.000022334 -0.000018067 0.000001378 -0.000006259 -0.000004219 0.000002284 -0.000021769 -0.000002912 0.000004461 0.000006281 -0.000022288 0.000002836 -0.000008133 0.000006290 0.000009570 -0.000010821 0.000005079 -0.000011679 -0.000008671 -0.000022875 0.000001715 -0.000002765 -0.000042013 0.000016849 188.0965999999999 AuxInfo=1/0/N:13,12,11,9,14,10,7,8,5,6,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s2s3;s5;s1s7;s7;s6s9;s8;s10s11;s1;s4s5;s9;s11;s12;s5;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000264510 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H8N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.0965999999999 0 1 AuxInfo=1/0/N:13,12,11,9,14,10,7,8,5,6,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s2s3;s5;s1s7;s7;s6s9;s8;s10s11;s1;s4s5;s9;s11;s12;s5;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18447.inp" -scrdir="/scratch/" chk=000264510-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 000264510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000823 0.000158 0.003883 0.001337 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.502680e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 856.5858680378 156 368 156 51 51 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 22 22 22 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 0 188.0965999999999 AuxInfo=1/0/N:13,12,11,9,14,10,7,8,5,6,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s2s3;s5;s1s7;s7;s6s9;s8;s10s11;s1;s4s5;s9;s11;s12;s5;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.388962 0.000000 6.353670 2.280866 0.000000 4.954466 6.249963 4.501765 0.000000 2.628905 6.108028 5.137674 2.361023 0.000000 5.661303 1.293989 1.290010 4.961438 4.985792 0.000000 2.376986 4.802454 4.177906 3.000261 1.414642 3.774839 0.000000 1.399398 4.999789 5.011056 4.407990 2.419332 4.266614 1.434771 0.000000 3.681909 3.649075 2.768511 2.944934 2.498256 2.488541 1.410225 2.456778 0.000000 4.180178 2.379074 2.380422 4.317637 3.755706 1.481507 2.424049 2.785125 1.413475 0.000000 2.492471 4.170276 4.803631 5.424861 3.728022 3.774137 2.475462 1.409992 2.853084 2.424115 0.000000 3.754209 2.762083 3.645068 5.395636 4.258370 2.485859 2.847168 2.438023 2.479006 1.409123 1.408672 0.000000 1.469107 7.076132 7.430854 6.422624 4.095561 6.566945 3.736751 2.463324 4.916571 5.113108 2.909570 4.317297 0.000000 4.000911 6.669889 5.245633 1.258455 1.391564 5.432020 2.521157 3.757475 3.065921 4.471549 4.982148 5.279359 5.458915 0.000000 4.556321 3.991544 2.446703 2.260185 2.776236 2.707058 2.180468 3.454348 1.091428 2.185370 3.944404 3.463753 5.880367 2.811852 0.000000 2.779058 4.821833 5.768985 6.457797 4.599562 4.650913 3.468780 2.180842 3.946138 3.416173 1.093055 2.167513 2.602462 5.920794 5.037440 0.000000 4.671875 2.411093 3.962006 6.399240 5.350671 2.680267 3.938954 3.440189 3.455433 2.167339 2.190158 1.092336 5.003368 6.352008 4.347198 2.522660 0.000000 2.128719 6.864767 6.086580 3.241050 1.025535 5.819570 2.062633 2.498345 3.368090 4.485894 3.906750 4.726879 3.509115 2.076564 3.777373 4.592588 5.802435 0.000000 2.128682 6.961884 7.506319 6.876684 4.623940 6.567403 4.105945 2.781971 5.149560 5.170588 2.897294 4.244351 1.105569 5.986002 6.150707 2.402534 4.803132 4.135560 0.000000 2.128896 6.960742 7.506378 6.878492 4.625902 6.566879 4.106756 2.781469 5.150111 5.170068 2.895134 4.242626 1.105571 5.988242 6.151769 2.399083 4.800721 4.137938 1.813247 0.000000 2.052147 8.127902 8.345139 6.825005 4.464658 7.553998 4.427699 3.334106 5.722929 6.082038 3.978019 5.379162 1.099071 5.737081 6.607845 3.697180 6.097104 3.673151 1.805271 1.805189 0.000000 4.394203 7.773527 6.347670 2.085017 2.072426 6.542486 3.425150 4.474373 4.149612 5.542200 5.800446 6.256297 5.778806 1.113529 3.921941 6.653471 7.342404 2.272890 6.372082 6.374776 5.849225 0.000000 C8H8N2O4 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 0 188.0965999999999 AuxInfo=1/0/N:13,12,11,9,14,10,7,8,5,6,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22OO1O1O1NNC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s2s3;s5;s1s7;s7;s6s9;s8;s10s11;s1;s4s5;s9;s11;s12;s5;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8441064 0.5224222 0.3233851 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= 5050 NPrTT= 26424 LenC2= 4614 LenP2D= 15973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.65D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -718.732902216908 -718.729270659918 0.003631556990 -716.431107101963 2.298163557954 -718.775277276927 -2.344170174963 -718.878315058163 -0.103037781236 -718.955385272456 -0.077070214293 -719.062317514154 -0.106932241698 -719.092225038731 -0.029907524576 -719.097000332682 -0.004775293952 -719.097882717566 -0.000882384884 -719.097955198964 -0.000072481398 -719.097976620801 -0.000021421838 -719.097989957034 -0.000013336233 -719.097999168185 -0.000009211151 -719.098006105637 -0.000006937452 -719.098133045927 -0.000126940290 -719.098129897922 0.000003148004 -719.098133310618 -0.000003412696 -719.098133400762 -0.000000090144 -719.098133459495 -0.000000058733 -719.098133474595 -0.000000015100 -719.098133475628 -0.000000001034 -719.098133475666 -0.000000000038 -719.098133475686 -0.000000000020 -719.098133476 24 7.159586353955e+02 -3.395761502025e+03 1.104118865116e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929944. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.76D-15 1.45D-09 XBig12= 5.92D+02 1.56D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.76D-15 1.45D-09 XBig12= 7.15D+02 9.46D+00. 66 vectors produced by pass 2 Test12= 7.76D-15 1.45D-09 XBig12= 1.18D+00 1.46D-01. 66 vectors produced by pass 3 Test12= 7.76D-15 1.45D-09 XBig12= 1.06D-03 4.57D-03. 56 vectors produced by pass 4 Test12= 7.76D-15 1.45D-09 XBig12= 1.85D-07 4.98D-05. 14 vectors produced by pass 5 Test12= 7.76D-15 1.45D-09 XBig12= 2.41D-11 9.28D-07. 2 vectors produced by pass 6 Test12= 7.76D-15 1.45D-09 XBig12= 6.57D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 336 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.258 1.451 153.243 -0.002 0.009 49.901 376.966 12.502 365.780 0.021 0.030 73.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT883.200S 2018-02-26T19:06:02.000+01:00 -18.84019 -18.79286 -18.79199 -18.76107 -14.20411 -14.06445 -10.01857 -10.00729 -9.98716 -9.98697 -9.97382 -9.94456 -9.94207 -9.93568 -1.10200 -1.01567 -0.97051 -0.94632 -0.88768 -0.81673 -0.74748 -0.71834 -0.69168 -0.63306 -0.62229 -0.57068 -0.54826 -0.52055 -0.50166 -0.48122 -0.46218 -0.46071 -0.45253 -0.45187 -0.43105 -0.42141 -0.40752 -0.40369 -0.39694 -0.37015 -0.36382 -0.35855 -0.32613 -0.31644 -0.29667 -0.26123 -0.25027 -0.24762 -0.23109 -0.22413 -0.21800 -0.13076 -0.07924 -0.04858 -0.02186 -0.00150 0.05340 0.05916 0.06829 0.08526 0.09319 0.11271 0.12221 0.13112 0.13721 0.14375 0.15482 0.16632 0.17347 0.17969 0.19805 0.20823 0.22286 0.23515 0.23972 0.25145 0.26393 0.26703 0.26811 0.28756 0.29574 0.31530 0.32202 0.32312 0.32695 0.33875 0.35786 0.36817 0.37279 0.38035 0.38755 0.39419 0.40633 0.44761 0.47459 0.47915 0.48394 0.49751 0.50779 0.53730 0.54096 0.56301 0.56490 0.57935 0.60433 0.63368 0.63785 0.67516 0.68223 0.68837 0.70771 0.73068 0.73919 0.74689 0.77433 0.77848 0.80416 0.83129 0.85923 0.87422 0.90662 0.92335 0.94961 0.97154 1.00440 1.01571 1.03946 1.06937 1.08162 1.10421 1.12146 1.14666 1.20570 1.27832 1.30965 1.36266 1.39818 1.47389 1.55353 1.62043 1.75665 1.76429 22.22509 22.39460 22.47825 22.53389 22.56058 22.63306 22.67988 22.74826 31.35096 31.46638 41.45413 41.49364 41.51720 41.56604 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 O O O O N N C C C C C C C C H H H H H H H H -0.300999 -0.216729 -0.199672 -0.236890 -0.403140 0.016517 0.342840 0.171446 -0.469111 0.429891 -0.276031 -0.407774 -0.526843 -0.066149 0.358100 0.253510 0.288128 0.344063 0.235495 0.235428 0.251223 0.176696 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 N N C C C C C C C C -0.300999 -0.216729 -0.199672 -0.236890 -0.059077 0.016517 0.342840 0.171446 -0.111011 0.429891 -0.022521 -0.119646 0.195303 0.110547 0.00000 -3.71730067e+00 -1.82273500e+00 1.55802826e-03 1.76258349e+02 1.45148439e+00 1.53242764e+02 -1.80660689e-03 8.86638284e-03 4.99007172e+01 -8.1352 -4.0956 0.0008 0.0009 0.0010 1.6129 48.7100 71.5879 80.5012 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 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 48.6901 71.5855 80.4987 126.2071 139.6446 167.4957 174.8601 216.5361 239.0045 300.8839 304.5003 348.1550 374.8160 451.2965 469.3338 507.4037 555.9997 564.3602 615.6520 698.3191 718.6122 723.4487 741.5517 754.6157 818.3685 828.5391 913.5100 949.7738 960.2068 968.7634 986.6074 1063.4853 1111.3907 1116.5554 1134.5626 1154.2346 1202.5385 1213.7267 1255.6860 1270.9113 1367.1759 1374.0935 1406.4174 1429.5358 1445.6479 1467.4841 1468.6946 1480.8528 1516.3316 1602.3954 1608.2488 1638.9114 2945.2177 2979.5887 3075.8347 3138.8711 3167.6607 3192.1773 3197.2397 3499.0804 13.8508 4.2362 5.2416 10.1151 4.8427 3.0174 4.0374 1.1719 9.7679 5.7035 4.1010 8.2612 3.6275 6.5690 3.3670 7.5408 5.0983 5.1676 7.1346 3.9723 5.4686 1.2930 10.6147 3.6905 1.5295 6.9871 5.6395 1.5935 1.3479 1.3916 8.8884 1.9562 4.3367 1.2555 1.4076 1.4559 2.1575 8.1787 1.5327 2.7158 5.1885 1.5330 3.4217 2.0500 1.9767 1.3225 1.0497 1.5935 2.8327 6.0045 8.0426 5.2551 1.0870 1.0319 1.1051 1.1012 1.0890 1.0956 1.0934 1.0769 0.0193 0.0128 0.0200 0.0949 0.0556 0.0499 0.0727 0.0324 0.3287 0.3042 0.2240 0.5900 0.3003 0.7883 0.4370 1.1439 0.9286 0.9697 1.5933 1.1413 1.6639 0.3987 3.4391 1.2382 0.6035 2.8260 2.7728 0.8469 0.7322 0.7695 5.0976 1.3036 3.1561 0.9222 1.0675 1.1428 1.8382 7.0987 1.4238 2.5845 5.7140 1.7053 3.9877 2.4683 2.4339 1.6781 1.3341 2.0589 3.8375 9.0838 12.2561 8.3166 5.5553 5.3977 6.1599 6.3923 6.4382 6.5779 6.5854 7.7684 0.5259 0.2657 1.8920 1.8217 15.4508 11.0315 3.3057 2.8075 9.0863 1.3402 6.0103 0.4343 4.2701 18.3717 2.8364 5.0191 2.3377 0.0096 22.1107 5.4101 7.6885 110.3096 11.7973 3.7341 42.2522 16.6328 3.6172 3.6841 0.1447 37.9946 64.5212 69.2318 10.6483 0.0908 77.8071 4.4916 88.3369 373.3934 23.2252 143.7654 74.3444 15.0135 54.1183 66.1456 84.7663 106.7513 17.0470 26.3780 347.6832 88.7940 109.0811 124.5363 115.1653 56.0249 33.4652 15.1488 6.6735 3.3617 20.9344 49.7481 8 8 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