Gaussian 09 GINC-KIMIK2028 CBGUSER 000269543 EM64L-G09RevD.01 27-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 180.11589999999995 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,14,6,4,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s5;s7s8;s4;s10;s1;s2;s3s11;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26782.inp" -scrdir="/scratch/" chk=000269543.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 000269543 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 12 12 12 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 12.0000000 12.0000000 12.0000000 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 R26 1 1 2 2 3 4 4 4 5 6 6 7 8 8 9 10 10 11 11 12 12 12 13 13 13 14 5 12 7 13 14 5 6 10 8 7 15 9 9 16 17 11 18 14 19 20 21 22 23 24 25 26 1.3827 1.4472 1.3815 1.4467 1.2132 1.427 1.3927 1.467 1.3946 1.4124 1.0915 1.3959 1.4015 1.0866 1.086 1.3403 1.1006 1.4819 1.0926 1.0937 1.0983 1.0938 1.0936 1.0985 1.0935 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 7 5 5 6 1 1 4 4 4 7 2 2 6 5 5 9 7 7 8 4 4 11 10 10 14 1 1 1 20 20 21 2 2 2 23 23 24 3 3 11 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 12 13 6 10 10 4 8 8 7 15 15 6 9 9 9 16 16 8 17 17 11 18 18 14 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 26 26 117.7453 117.5927 118.0465 119.3579 122.5929 112.9324 125.1918 121.8751 119.7504 121.3342 118.9144 112.1821 125.981 121.8368 119.5766 121.3041 119.1193 118.9133 121.6237 119.463 124.6518 114.1087 121.2357 122.3463 123.0049 114.6478 110.4613 101.6359 110.3536 110.9675 112.0802 110.8794 110.4582 101.6293 110.4454 110.8731 112.085 110.8868 122.0155 121.3177 116.6668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 12 12 5 5 5 13 13 7 7 7 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 15 15 2 2 6 6 5 5 16 16 4 4 18 18 10 10 19 19 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 5 5 12 12 12 7 7 13 13 13 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 4 8 20 21 22 6 9 23 24 25 1 8 1 8 7 15 7 15 11 18 11 18 9 16 9 16 2 9 2 9 8 17 8 17 7 17 7 17 14 19 14 19 3 26 3 26 178.7004 -1.607 -61.6409 -179.4666 62.8553 179.5679 -0.5266 -62.0647 -179.7769 62.5007 -179.886 0.4098 -0.462 179.8338 -0.2264 179.4203 -179.6305 0.0162 160.3533 -18.9419 -20.2501 160.4548 -179.9826 0.0346 -0.316 179.7013 179.8685 -0.0414 0.2133 -179.6967 -179.7561 0.2129 0.1409 -179.8901 0.0371 -179.9326 -179.9798 0.0505 179.9363 -0.4494 -0.8162 178.7981 -179.1368 0.8757 1.2191 -178.7684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 156 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= 5353 LenP2D= 18072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.49D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.01003 0.01043 0.01074 0.01722 0.01803 0.01903 0.01936 0.01965 0.02004 0.02017 0.02050 0.02060 0.02076 0.02104 0.02126 0.02130 0.02794 0.07210 0.09923 0.10035 0.10606 0.10613 0.14195 0.15991 0.15996 0.16000 0.16000 0.16000 0.16000 0.16012 0.16030 0.16122 0.16251 0.16855 0.21058 0.21955 0.22330 0.22533 0.23565 0.24384 0.24993 0.25030 0.25743 0.26246 0.31165 0.32669 0.33555 0.33687 0.33854 0.33922 0.34320 0.34383 0.34406 0.34412 0.34558 0.34687 0.35227 0.35590 0.35680 0.38678 0.39582 0.40663 0.41593 0.43117 0.45313 0.45845 0.48327 0.48762 0.52360 0.57049 0.86199 RFO step: Lambda=-1.52896958D-07. 1 2 0.00075634 0.00000060 0.00000033 0.00000024 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 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.65215 2.76705 2.65462 2.76602 2.39192 2.71792 2.67795 2.76716 2.66643 2.66617 2.06697 2.67737 2.67065 2.06639 2.06700 2.59771 2.07600 2.77151 2.07267 2.09234 2.07803 2.09235 2.09353 2.07810 2.09360 2.11923 2.05815 2.04962 2.06104 2.08137 2.14077 2.02167 2.16072 2.10080 2.12028 2.10443 2.05848 2.01409 2.17753 2.09157 2.10351 2.10663 2.07305 2.08918 2.11516 2.07885 2.21991 2.00760 2.05568 2.10232 2.14872 2.03215 1.94135 1.83427 1.94157 1.91489 1.91558 1.91461 1.94391 1.83474 1.94430 1.91307 1.91327 1.91298 2.17407 2.10609 2.00302 3.13636 -0.00517 -1.06612 -3.13716 1.07521 3.14093 -0.00048 -1.07034 -3.14082 1.07178 -3.14143 0.00011 0.00070 -3.14095 0.00002 -3.14087 3.14106 0.00017 -3.13831 0.00311 0.00384 -3.13792 3.14126 -0.00027 -0.00028 3.14139 -3.14140 0.00002 -0.00050 3.14092 3.14122 -0.00067 -0.00018 3.14111 0.00031 -3.14098 -3.14135 0.00054 -3.14090 0.00132 0.00087 -3.14009 -3.14028 0.00139 0.00072 -3.14079 0.00009 0.00001 0.00005 0.00003 -0.00005 -0.00005 -0.00003 0.00006 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00011 0.00009 -0.00006 0.00008 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00005 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00007 0.00000 -0.00001 0.00005 0.00001 0.00009 0.00002 -0.00001 0.00009 0.00001 0.00001 -0.00005 0.00003 0.00013 0.00005 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00004 0.00003 0.00006 0.00003 -0.00003 0.00000 -0.00004 0.00006 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00003 -0.00009 -0.00003 0.00012 0.00010 0.00003 -0.00012 0.00001 -0.00003 0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00000 0.00002 -0.00004 0.00003 -0.00003 -0.00004 0.00013 -0.00010 -0.00003 -0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00000 -0.00006 -0.00002 0.00001 0.00006 0.00006 0.00001 0.00002 -0.00005 0.00006 0.00000 0.00011 -0.00030 -0.00032 -0.00034 -0.00037 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00006 -0.00010 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00010 0.00012 0.00012 0.00014 -0.00003 0.00019 -0.00006 0.00016 0.00018 0.00002 0.00008 0.00007 -0.00008 -0.00008 -0.00011 0.00022 -0.00001 0.00000 -0.00004 -0.00006 -0.00001 -0.00003 0.00000 -0.00001 -0.00007 -0.00007 -0.00008 0.00003 -0.00004 0.00003 0.00002 -0.00003 0.00002 0.00012 -0.00008 -0.00015 0.00005 -0.00038 0.00033 -0.00020 0.00026 -0.00006 0.00003 0.00018 -0.00022 -0.00005 0.00011 -0.00007 0.00001 0.00019 -0.00020 0.00003 0.00016 -0.00019 0.00019 -0.00014 -0.00005 -0.00010 0.00012 -0.00002 0.00007 -0.00011 0.00004 -0.00001 -0.00006 0.00007 0.00002 -0.00004 -0.00003 0.00006 -0.00008 0.00007 0.00010 -0.00005 -0.00006 0.00137 0.00159 -0.00127 -0.00123 -0.00127 -0.00013 -0.00013 -0.00003 -0.00009 -0.00013 0.00039 0.00019 0.00025 0.00005 -0.00014 -0.00030 0.00001 -0.00015 0.00049 0.00068 0.00034 0.00053 -0.00029 -0.00031 -0.00006 -0.00008 -0.00004 -0.00004 0.00012 0.00012 0.00017 0.00010 0.00017 0.00011 -0.00012 -0.00006 -0.00010 -0.00003 0.00008 -0.00011 -0.00011 -0.00031 -0.00043 -0.00040 -0.00024 -0.00021 0.00016 0.00004 0.00008 0.00011 -0.00014 -0.00008 -0.00012 0.00026 0.00000 0.00008 -0.00003 -0.00007 0.00008 -0.00002 0.00001 -0.00005 -0.00004 0.00006 -0.00003 0.00005 -0.00004 0.00005 0.00003 -0.00003 0.00004 0.00016 -0.00005 -0.00009 0.00009 -0.00041 0.00033 -0.00024 0.00032 -0.00008 0.00003 0.00021 -0.00025 -0.00005 0.00014 -0.00009 0.00002 0.00015 -0.00017 0.00003 0.00013 -0.00016 0.00010 -0.00017 0.00006 0.00000 0.00015 -0.00015 0.00008 -0.00014 0.00007 -0.00003 -0.00002 0.00004 0.00004 -0.00004 -0.00001 0.00002 -0.00005 0.00003 0.00007 0.00009 -0.00016 0.00134 0.00155 -0.00130 -0.00123 -0.00123 -0.00017 -0.00013 -0.00009 -0.00011 -0.00012 0.00045 0.00025 0.00027 0.00006 -0.00019 -0.00024 0.00001 -0.00004 0.00019 0.00036 0.00000 0.00016 -0.00032 -0.00032 -0.00010 -0.00010 0.00000 -0.00003 0.00005 0.00002 0.00015 0.00008 0.00019 0.00012 -0.00013 -0.00005 -0.00012 -0.00005 0.00017 0.00001 0.00000 -0.00016 -0.00046 -0.00021 -0.00030 -0.00005 2.65231 2.76708 2.65470 2.76612 2.39177 2.71784 2.67783 2.76743 2.66643 2.66625 2.06694 2.67730 2.67073 2.06637 2.06701 2.59766 2.07596 2.77158 2.07264 2.09239 2.07799 2.09239 2.09356 2.07807 2.09364 2.11940 2.05810 2.04954 2.06113 2.08095 2.14110 2.02143 2.16103 2.10072 2.12031 2.10464 2.05824 2.01405 2.17766 2.09148 2.10353 2.10678 2.07288 2.08921 2.11529 2.07869 2.22001 2.00743 2.05574 2.10232 2.14886 2.03200 1.94143 1.83412 1.94164 1.91487 1.91556 1.91465 1.94395 1.83471 1.94430 1.91309 1.91322 1.91302 2.17414 2.10618 2.00287 3.13770 -0.00362 -1.06742 -3.13839 1.07398 3.14076 -0.00061 -1.07043 -3.14093 1.07166 -3.14097 0.00036 0.00097 -3.14088 -0.00017 -3.14111 3.14106 0.00012 -3.13812 0.00347 0.00384 -3.13776 3.14094 -0.00059 -0.00037 3.14129 -3.14140 -0.00002 -0.00044 3.14094 3.14138 -0.00060 0.00001 3.14122 0.00018 -3.14104 -3.14147 0.00049 -3.14073 0.00133 0.00087 -3.14026 -3.14074 0.00118 0.00042 -3.14085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000025 0.002363 0.000757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.101116e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 4 5 6 6 7 8 8 9 10 10 11 11 12 12 12 13 13 13 14 5 12 7 13 14 5 6 10 8 7 15 9 9 16 17 11 18 14 19 20 21 22 23 24 25 26 1.4035 1.4643 1.4048 1.4637 1.2657 1.4383 1.4171 1.4643 1.411 1.4109 1.0938 1.4168 1.4132 1.0935 1.0938 1.3747 1.0986 1.4666 1.0968 1.1072 1.0996 1.1072 1.1078 1.0997 1.1079 1.1215 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 7 5 5 6 1 1 4 4 4 7 2 2 6 5 5 9 7 7 8 4 4 11 10 10 14 1 1 1 20 20 21 2 2 2 23 23 24 3 3 11 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 12 13 6 10 10 4 8 8 7 15 15 6 9 9 9 16 16 8 17 17 11 18 18 14 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 26 26 117.9232 117.4348 118.0891 119.2536 122.6573 115.833 123.8 120.367 121.4828 120.5748 117.9423 115.399 124.7631 119.8379 120.5222 120.7008 118.7771 119.701 121.1896 119.1094 127.1914 115.027 117.7815 120.4539 123.1124 116.4336 111.2314 105.0957 111.2438 109.7153 109.7549 109.6991 111.378 105.1231 111.4003 109.6107 109.6223 109.6059 124.5649 120.6703 114.7647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 12 12 5 5 5 13 13 7 7 7 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 15 15 2 2 6 6 5 5 16 16 4 4 18 18 10 10 19 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 5 5 12 12 12 7 7 13 13 13 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 4 8 20 21 22 6 9 23 24 25 1 8 1 8 7 15 7 15 11 18 11 18 9 16 9 16 2 9 2 9 8 17 8 17 7 17 7 17 14 19 14 19 3 26 3 179.7003 -0.2964 -61.084 -179.7459 61.6049 179.9621 -0.0275 -61.326 -179.9558 61.4085 -179.9907 0.0062 0.0401 -179.963 0.0012 -179.9585 179.9693 0.0096 -179.812 0.178 0.2202 -179.7897 179.9808 -0.0152 -0.0159 179.9882 -179.9892 0.0009 -0.0285 179.9616 179.9788 -0.0387 -0.0103 179.9722 0.0179 -179.9651 -179.9861 0.031 -179.9604 0.0757 0.0498 -179.9141 -179.9248 0.0795 0.0414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 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0.63954 0.28875 -0.09988 -0.36047 0.22797 0.66833 -0.59381 -0.41908 0.23730 -2.79847 -0.15120 0.89440 -0.36369 0.56954 0.12734 -0.53083 -0.00409 -1.81558 0.18658 -0.01488 -0.08231 -0.04301 0.00704 -0.00241 -0.00678 0.03273 0.02320 -0.01990 0.02717 -0.05125 0.02867 -0.12197 0.04626 -0.00195 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13227 0.85941 0.94121 0.89287 1.16582 0.98200 1.30573 0.37444 0.14852 0.47150 1.13229 0.85938 0.94380 0.89318 1.00619 1.13264 1.31048 0.16260 0.34638 0.47418 1.13248 0.85921 0.97737 0.83677 1.29154 1.14497 0.95728 0.38285 0.24852 0.34786 1.17429 0.81386 0.75417 0.42156 0.91661 0.91274 0.80329 -0.10747 -0.24602 0.20946 1.17438 0.81386 0.77171 0.32504 0.87983 0.84424 0.83502 0.04542 -0.06843 0.19217 1.17430 0.81394 0.74805 0.57830 0.90944 0.94532 0.78652 0.15437 0.17816 0.22753 1.17440 0.81396 0.77492 0.29175 0.89590 0.83415 0.83049 -0.10127 -0.02927 0.19120 1.17426 0.81408 0.74383 0.52778 0.90711 0.93915 0.81385 0.02198 0.13717 0.27611 1.17427 0.81408 0.74495 0.53513 0.94341 0.90390 0.80765 0.15061 0.03615 0.26831 1.17442 0.81391 0.76244 0.52000 0.91659 0.96660 0.72129 0.09415 0.06770 0.22763 1.17439 0.81401 0.75823 0.51214 0.90659 0.94446 0.77278 0.04302 0.08463 0.22605 1.17432 0.81427 0.75157 0.68120 0.96997 0.71489 0.96671 0.21289 0.07201 0.17785 1.17432 0.81428 0.75138 0.68035 0.69966 0.98521 0.96863 0.05745 0.22731 0.18063 1.17458 0.81396 0.79886 0.45194 0.92344 0.90703 0.68864 0.12428 0.10335 0.16656 0.51236 0.22016 0.51814 0.23678 0.51796 0.23357 0.50845 0.22872 0.51430 0.23023 0.51672 0.25922 0.51387 0.24073 0.51674 0.25817 0.51725 0.26125 0.51367 0.23975 0.51731 0.26159 0.52020 0.30888 -5.9170 5.0948 0.6056 7.8316 -85.2036 -77.8166 -84.1819 15.4733 -2.0921 1.0720 -2.8029 4.5841 -1.7812 15.4733 -2.0921 1.0720 -166.2324 84.0835 -19.1907 -48.7754 62.6810 -0.2807 0.3942 5.1756 4.8716 -3.8523 -3284.8798 -1556.2464 -143.2864 527.9360 82.7433 202.4783 -70.5036 91.5165 -95.9222 -958.1750 -539.3303 -302.5764 -52.5618 37.3499 18.4677 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 0 180.11589999999995 AuxInfo=1/0/N:13,12,11,10,9,8,14,6,4,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s5;s7s8;s4;s10;s1;s2;s3s11;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.632600 0.000000 6.200482 7.411077 0.000000 2.407785 3.704001 4.955182 0.000000 1.403455 4.233419 6.146005 1.438261 0.000000 3.701294 2.379942 5.395020 1.417110 2.448698 0.000000 4.233508 1.404763 6.799612 2.467201 2.831889 1.410876 0.000000 2.482722 3.766541 7.406871 2.472131 1.411014 2.819009 2.447194 0.000000 3.761255 2.500067 7.694025 2.855952 2.452290 2.446840 1.416803 1.413245 0.000000 2.765430 4.906612 3.641951 1.464320 2.504237 2.528229 3.821243 3.800738 4.319901 0.000000 4.131916 5.268416 2.420637 2.543118 3.809294 3.061532 4.471076 5.008962 5.282263 1.374650 0.000000 1.464258 6.523989 7.598611 3.751704 2.457320 4.905475 5.130839 2.876655 4.289789 4.228848 5.592169 0.000000 6.525456 1.463712 8.872677 4.916833 5.135698 3.718725 2.451639 4.302581 2.890156 6.230302 6.699411 7.177640 0.000000 4.940912 6.724319 1.265748 3.863633 4.958477 4.524521 5.931936 6.266220 6.682176 2.466644 1.466621 6.333339 8.161692 0.000000 4.590493 2.544012 4.868270 2.186657 3.451485 1.093794 2.152486 3.912405 3.424520 2.778939 2.783167 5.885560 4.004468 4.212528 0.000000 2.759307 4.656104 8.324384 3.468143 2.182238 3.912374 3.430809 1.093485 2.163529 4.684377 5.963837 2.554530 4.946329 7.140636 5.005594 0.000000 4.645193 2.792777 8.766258 3.949652 3.435109 3.445887 2.192908 2.167416 1.093808 5.413418 6.361404 4.924077 2.589560 7.770663 4.334193 2.471768 0.000000 2.309301 5.836749 3.911342 2.170752 2.644664 3.470717 4.637821 4.052819 4.870907 1.098571 2.122331 3.687306 7.086157 2.646244 3.855225 4.746775 5.940455 0.000000 4.887025 4.738363 2.673665 2.869692 4.283729 2.848034 4.212565 5.286110 5.265219 2.177142 1.096809 6.346564 6.200849 2.187725 2.198103 6.323393 6.291214 3.123138 0.000000 2.131716 6.523855 8.173328 4.117954 2.779922 5.127736 5.175881 2.863458 4.207810 4.753110 6.106311 1.107219 7.049781 6.921128 6.142597 2.353147 4.709001 4.317387 6.788528 0.000000 2.047424 7.514996 7.668943 4.454718 3.331045 5.730806 6.112058 3.948209 5.357390 4.611818 5.909740 1.099645 8.236873 6.413938 6.637827 3.648470 6.021068 3.841003 6.786782 1.804612 0.000000 2.131872 6.530734 8.179546 4.123510 2.783783 5.134379 5.182351 2.866908 4.212929 4.757740 6.112695 1.107222 7.055909 6.926010 6.149479 2.353284 4.713601 4.318815 6.797052 1.811243 1.804434 0.000000 6.531411 2.133535 9.310196 5.149940 5.188259 4.088246 2.776416 4.227173 2.877068 6.508830 7.084468 7.055915 1.107848 8.540788 4.503186 4.738095 2.384634 7.291365 6.668814 6.998058 8.128077 6.765351 0.000000 7.516100 2.047350 9.270564 5.736121 6.115326 4.427107 3.328401 5.369180 3.962632 6.952546 7.247024 8.236714 1.099684 8.683685 4.471171 6.042884 3.683201 7.880893 6.609566 8.121397 9.283762 8.127765 1.803999 0.000000 6.532916 2.133839 9.310480 5.151335 5.189737 4.089386 2.777358 4.228571 2.878124 6.510448 7.085048 7.055652 1.107886 8.541997 4.504394 4.739492 2.384913 7.293952 6.667795 6.759069 8.127299 7.002985 1.810825 1.803977 0.000000 4.594054 7.363295 2.075550 4.101323 4.928616 5.043790 6.408885 6.315933 6.953971 2.638395 2.187823 5.872776 8.756577 1.121450 4.945180 7.068302 8.046434 2.331048 3.143362 6.515735 5.777105 6.517709 9.068695 9.377201 9.071226 0.000000 0.7672869 0.3992156 0.2634962 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= 159 159 160 160 160 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 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= 5335 LenP2D= 17947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.49D-04 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= 159 159 159 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -650.941545622637 -651.009915930507 -0.068370307870 -651.062687744098 -0.052771813591 -649.171771989197 1.890915754901 -650.955471169203 -1.783699180006 -651.139066182880 -0.183595013677 -651.145449508833 -0.006383325953 -651.146408484878 -0.000958976045 -651.146627429430 -0.000218944552 -651.146630853569 -0.000003424138 -651.146603044851 0.000027808718 -651.146602948063 0.000000096788 -651.146603226935 -0.000000278872 -651.146603262507 -0.000000035573 -651.146603274724 -0.000000012217 -651.146603275381 -0.000000000657 -651.146603275438 -0.000000000057 -651.146603275440 -0.000000000002 -651.146603275443 -0.000000000003 -651.146603275 19 6.487888185830e+02 -3.171968436473e+03 1.046325448275e+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= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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. -2.32792469e+00 2.00443318e+00 2.38272124e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006701331 0.003775544 0.000371714 -0.001917895 -0.009166469 -0.001474726 0.041674565 -0.064877611 0.004523141 0.006065062 0.001439524 -0.000790697 0.007747631 -0.004294605 -0.003438656 -0.004992609 -0.000648298 0.002075735 0.012200054 -0.012803911 -0.003212108 -0.000789906 0.006962195 0.000985217 -0.006678603 0.001257384 0.001193653 -0.016609730 0.026944365 -0.002539223 0.022603568 -0.018676642 -0.001628416 0.014287343 -0.000444323 -0.001253868 0.003980262 -0.013938493 -0.002959378 -0.045496269 0.046586837 -0.001590593 -0.001451481 -0.001121927 -0.000932309 -0.001148676 0.004462917 0.000901753 -0.005165931 0.000300047 0.000518933 0.002715541 -0.003222031 0.002011438 -0.001550660 -0.002507426 0.001587985 -0.006152929 0.005647177 -0.003918052 -0.002794739 0.007876231 0.001493628 -0.004840352 0.004084860 0.006326633 -0.005697831 0.003405222 0.006881467 -0.008329873 0.001056776 0.001144213 -0.007059291 0.005277300 -0.003889481 0.002701419 0.012625358 -0.002388004 0.064877611 0.013390627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.158897656834 -651.158913661449 -0.000016004615 -651.158907242974 0.000006418475 -651.158914869680 -0.000007626705 -651.158915136058 -0.000000266378 -651.158915158162 -0.000000022104 -651.158915160888 -0.000000002726 -651.158915161039 -0.000000000151 -651.158915161072 -0.000000000033 -651.158915161080 -0.000000000008 -651.158915161 10 6.480410812202e+02 -3.148783834145e+03 1.035108809956e+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= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808122 -18.800024 -18.745310 -9.979043 -9.974341 -9.970073 -9.964887 -9.959015 -9.934040 -9.928486 -9.926772 -9.924976 -9.918244 -9.910693 -0.984250 -0.976200 -0.932214 -0.795713 -0.739975 -0.704444 -0.691344 -0.659665 -0.630552 -0.602636 -0.557408 -0.530171 -0.505277 -0.494870 -0.472016 -0.461942 -0.427665 -0.422378 -0.420644 -0.409391 -0.404084 -0.399206 -0.382596 -0.373324 -0.362903 -0.350567 -0.339065 -0.336490 -0.330327 -0.316678 -0.296382 -0.288748 -0.279873 -0.259156 -0.218752 -0.190706 -0.189556 -0.107655 -0.042260 -0.023273 0.022602 0.027270 0.035569 0.073782 0.082020 0.088996 0.103736 0.107158 0.124001 0.135991 0.140143 0.143846 0.155191 0.159072 0.160955 0.167143 0.173122 0.187318 0.188982 0.213045 0.216138 0.224509 0.234196 0.262066 0.262198 0.272343 0.274853 0.280188 0.285330 0.286980 0.291403 0.298004 0.315678 0.328146 0.333671 0.341065 0.342518 0.363737 0.365100 0.378044 0.383621 0.392440 0.398339 0.408991 0.417999 0.432364 0.433138 0.438643 0.462566 0.464148 0.481041 0.505971 0.507544 0.536446 0.553221 0.597406 0.604029 0.624361 0.654661 0.671985 0.697334 0.717928 0.723430 0.755720 0.778216 0.779680 0.794770 0.808833 0.833250 0.843695 0.864847 0.875141 0.907884 0.934936 0.969823 0.987739 1.006108 1.022827 1.023364 1.046611 1.053956 1.062734 1.078901 1.108271 1.128477 1.182550 1.186252 1.205811 1.261578 1.317675 1.359532 1.428821 1.457039 1.685147 1.738307 1.815051 22.246606 22.449501 22.493678 22.506431 22.512625 22.557853 22.591905 22.678442 22.697952 22.733545 22.776890 41.532157 41.542250 41.564146 29.116430 29.116509 29.117735 15.955805 15.956305 15.956511 15.958308 15.958323 15.953992 15.954431 15.954584 15.954138 15.953066 15.953903 2.534608 2.535796 2.665612 1.585719 1.584120 1.726865 1.638613 1.656159 1.709950 1.591816 1.534948 1.751432 1.286338 1.382840 1.777882 1.339906 1.164139 1.391953 1.160275 1.299854 1.390823 1.459350 1.268275 1.561353 1.025765 1.849294 1.783503 1.462334 1.510319 1.495827 2.160541 2.082967 1.400149 1.792914 1.456017 2.262875 1.879368 1.629842 1.619815 1.860616 1.584857 1.938222 1.901924 1.222622 1.349317 1.258899 1.159110 1.877861 1.473502 1.352061 1.511392 1.285686 1.185433 1.894411 1.207355 1.589139 1.479987 1.532752 1.721404 1.376078 1.103937 1.107266 1.588262 1.535282 1.775071 1.271685 1.993284 1.379333 1.327143 1.680004 1.684692 1.439778 1.362278 1.440302 1.741601 2.105514 1.448849 1.411073 2.340337 1.825267 1.479593 1.540189 2.290805 2.209231 1.923842 1.537848 2.386689 1.907676 1.767970 1.505258 2.749626 2.533868 1.503578 2.421616 2.731141 2.751029 2.316848 2.387668 2.274106 2.383087 2.346286 2.600860 2.691361 2.593382 2.762062 2.366767 2.771362 2.635029 2.852994 2.817890 2.701188 2.783479 2.896420 2.795616 2.834742 2.928326 2.875027 2.500380 2.537985 2.498981 2.810799 2.820513 2.878335 2.771277 2.937578 2.694550 2.890262 2.728081 2.769490 2.932801 2.841074 3.011460 2.917056 5.022316 5.349558 5.440989 57.410645 57.407074 57.392936 57.391177 57.401379 57.404295 57.399415 57.400767 57.400715 57.393274 57.381266 105.843800 105.844650 105.839498 6.480410812202D+02 PT1227.400S 2018-02-27T15:28:43.000+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 C C C C C C C C C C C H H H H H H H H H H H H -0.273748 -0.261117 -0.178847 0.347517 0.186751 -0.515933 0.323775 -0.355303 -0.378453 -0.264746 -0.236305 -0.535686 -0.539228 -0.152661 0.267488 0.245078 0.248473 0.262827 0.255461 0.224057 0.245403 0.225089 0.221509 0.246578 0.221099 0.170920 0.00000 -9.97007 -9.96489 -9.95901 -9.93404 -9.92849 -9.92677 -9.92498 -9.91824 -9.91069 -0.98425 -0.97620 -0.93221 -0.79571 -0.73998 -0.70444 -0.69134 -0.65967 -0.63055 -0.60264 -0.55741 -0.53017 -0.50528 -0.49487 -0.47202 -0.46194 -0.42767 -0.42238 -0.42064 -0.40939 -0.40408 -0.39921 -0.38260 -0.37332 -0.36290 -0.35057 -0.33906 -0.33649 -0.33033 -0.31668 -0.29638 -0.28875 -0.27987 -0.25916 -0.21875 -0.19071 -0.18956 -0.10766 -0.04226 -0.02327 0.02260 0.02727 0.03557 0.07378 0.08202 0.08900 0.10374 0.10716 0.12400 0.13599 0.14014 0.14385 0.15519 0.15907 0.16096 0.16714 0.17312 0.18732 0.18898 0.21305 0.21614 0.22451 0.23420 0.26207 0.26220 0.27234 0.27485 0.28019 0.28533 0.28698 0.29140 0.29800 0.31568 0.32815 0.33367 0.34107 0.34252 0.36374 0.36510 0.37804 0.38362 0.39244 0.39834 0.40899 0.41800 0.43236 0.43314 0.43864 0.46257 0.46415 0.48104 0.50597 0.50754 0.53645 0.55322 0.59741 0.60403 0.62436 0.65466 0.67198 0.69733 0.71793 0.72343 0.75572 0.77822 0.77968 0.79477 0.80883 0.83325 0.84369 0.86485 0.87514 0.90788 0.93494 0.96982 0.98774 1.00611 1.02283 1.02336 1.04661 1.05396 1.06273 1.07890 1.10827 1.12848 1.18255 1.18625 1.20581 1.26158 1.31767 1.35953 1.42882 1.45704 1.68515 1.73831 1.81505 22.24661 22.44950 22.49368 22.50643 22.51263 22.55785 22.59190 22.67844 22.69795 22.73355 22.77689 41.53216 41.54225 41.56415 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80812 -18.80002 -18.74531 -9.97904 -9.97434 -9.97007 -9.96489 -9.95901 -9.93404 -9.92849 -9.92677 -9.92498 -9.91824 -9.91069 -0.98425 -0.97620 -0.93221 -0.79571 -0.73998 -0.70444 -0.69134 -0.65967 -0.63055 -0.60264 -0.55741 -0.53017 -0.50528 -0.49487 -0.47202 -0.46194 -0.42767 -0.42238 -0.42064 -0.40939 -0.40408 -0.39921 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13230 0.85940 0.94216 0.90195 1.16233 0.96540 1.30755 0.37725 0.15353 0.47481 1.13233 0.85936 0.94523 0.90217 0.98759 1.12750 1.31438 0.16532 0.35308 0.47915 1.13257 0.85913 0.98025 0.86144 1.26493 1.14661 0.94100 0.38695 0.29066 0.35464 1.17432 0.81389 0.75248 0.44080 0.91213 0.90184 0.80413 -0.11975 -0.27846 0.22187 1.17443 0.81388 0.77045 0.35270 0.87591 0.83674 0.82109 0.05477 -0.08659 0.19964 1.17431 0.81395 0.74684 0.59070 0.90569 0.94487 0.78018 0.14588 0.17207 0.23150 1.17443 0.81398 0.77266 0.31369 0.89058 0.82668 0.82354 -0.11190 -0.02844 0.19797 1.17430 0.81408 0.74420 0.54302 0.90099 0.93659 0.80353 0.01878 0.13759 0.27920 1.17433 0.81408 0.74650 0.55096 0.94036 0.89775 0.79134 0.14692 0.03383 0.27102 1.17445 0.81393 0.76261 0.53759 0.91880 0.96185 0.70644 0.08685 0.08687 0.23286 1.17441 0.81404 0.75794 0.50847 0.90764 0.93977 0.76243 0.03471 0.09366 0.22903 1.17435 0.81431 0.74861 0.68825 0.95760 0.71467 0.96196 0.21430 0.07649 0.18252 1.17435 0.81432 0.74826 0.68774 0.69384 0.97963 0.96197 0.05955 0.23149 0.18476 1.17464 0.81400 0.79570 0.46189 0.91324 0.90002 0.67252 0.11708 0.10180 0.18203 0.51159 0.23082 0.51537 0.24333 0.51490 0.24043 0.50995 0.22607 0.51263 0.23646 0.51143 0.26479 0.51253 0.23874 0.51146 0.26481 0.51175 0.26841 0.51260 0.23840 0.51174 0.26846 0.51200 0.32924 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 C C C C C C C C C C C H H H H H H H H H H H H -0.276686 -0.266117 -0.218179 0.376744 0.186989 -0.506001 0.326802 -0.352292 -0.367091 -0.282256 -0.222092 -0.533068 -0.535898 -0.132921 0.257586 0.241295 0.244676 0.263972 0.250905 0.223780 0.248725 0.223728 0.219835 0.249001 0.219801 0.158760 0.00000 -2.71471869e+00 2.15001324e+00 4.66224823e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9001 5.4648 1.1850 8.8814 -88.6217 -77.2145 -85.6593 16.3512 1.7327 0.2178 -4.7899 6.6173 -1.8274 16.3512 1.7327 0.2178 -208.2089 95.1325 -17.3596 -52.4085 71.6657 17.1940 -4.8551 7.5536 8.2276 -9.9428 -3515.2475 -1560.1787 -148.6341 608.1778 195.5131 206.1821 -85.4633 125.3119 -105.7133 -999.9318 -578.5576 -317.0823 -90.9766 67.4412 26.6239 0 -651.1589152 4.953E-9 3.224E-5 -3.5611546,4.9198174,-1.3586628,12.1567333,1.2881926,0.1619579 C01 [X(C11H12O3)] -2.7147187 2.1500132 0.4662248 @ 0.000115066 0.000032637 -0.000072333 0.000022041 -0.000068136 -0.000012070 -0.000017833 0.000043681 0.000015619 -0.000110444 -0.000044175 0.000027140 -0.000040562 -0.000037556 0.000032417 0.000048156 0.000059726 0.000009999 -0.000019788 0.000043803 0.000004794 0.000017323 0.000007536 -0.000019266 0.000006248 -0.000043667 -0.000005030 0.000066108 0.000043500 -0.000006403 0.000008698 -0.000010859 -0.000005731 0.000007040 0.000002901 0.000030153 -0.000032761 -0.000015435 0.000010954 -0.000016854 -0.000081394 -0.000035921 -0.000034239 0.000001330 -0.000005637 -0.000021354 -0.000021597 0.000001131 0.000004829 0.000023633 0.000006868 -0.000011852 -0.000006834 0.000007174 0.000020592 0.000012329 0.000009193 -0.000004414 0.000013727 -0.000011342 -0.000003089 -0.000021232 -0.000004964 -0.000015733 0.000003964 0.000001738 -0.000006875 0.000008319 0.000007270 0.000011316 0.000009443 0.000005807 -0.000004505 0.000010700 0.000001804 0.000012884 0.000033655 0.000006637 180.11589999999995 AuxInfo=1/0/N:13,12,11,10,9,8,14,6,4,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s5;s7s8;s4;s10;s1;s2;s3s11;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000269543 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,14,6,4,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s5;s7s8;s4;s10;s1;s2;s3s11;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8314.inp" -scrdir="/scratch/" chk=000269543-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 000269543 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 12 12 12 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 12.0000000 12.0000000 12.0000000 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| 0.000171 0.000047 0.015315 0.004451 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.361204e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 814.4750399792 164 384 164 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 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 0 180.11589999999995 AuxInfo=1/0/N:13,12,11,10,9,8,14,6,4,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s5;s7s8;s4;s10;s1;s2;s3s11;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.632600 0.000000 6.200482 7.411076 0.000000 2.407785 3.704001 4.955182 0.000000 1.403456 4.233419 6.146005 1.438261 0.000000 3.701294 2.379942 5.395020 1.417110 2.448698 0.000000 4.233508 1.404764 6.799612 2.467201 2.831889 1.410876 0.000000 2.482722 3.766540 7.406871 2.472131 1.411013 2.819009 2.447194 0.000000 3.761255 2.500067 7.694025 2.855952 2.452289 2.446841 1.416803 1.413245 0.000000 2.765431 4.906612 3.641951 1.464320 2.504237 2.528228 3.821243 3.800738 4.319901 0.000000 4.131917 5.268417 2.420636 2.543118 3.809295 3.061532 4.471076 5.008963 5.282263 1.374651 0.000000 1.464258 6.523989 7.598610 3.751704 2.457320 4.905474 5.130839 2.876655 4.289789 4.228848 5.592170 0.000000 6.525456 1.463712 8.872676 4.916833 5.135699 3.718726 2.451639 4.302581 2.890156 6.230302 6.699412 7.177640 0.000000 4.940912 6.724319 1.265748 3.863634 4.958478 4.524521 5.931937 6.266221 6.682176 2.466645 1.466621 6.333339 8.161693 0.000000 4.590492 2.544013 4.868270 2.186657 3.451485 1.093794 2.152486 3.912405 3.424520 2.778938 2.783167 5.885560 4.004468 4.212528 0.000000 2.759306 4.656105 8.324384 3.468142 2.182237 3.912374 3.430810 1.093485 2.163529 4.684377 5.963838 2.554529 4.946330 7.140637 5.005594 0.000000 4.645192 2.792777 8.766257 3.949652 3.435108 3.445887 2.192908 2.167416 1.093807 5.413418 6.361405 4.924077 2.589561 7.770663 4.334193 2.471768 0.000000 2.309301 5.836749 3.911341 2.170752 2.644665 3.470717 4.637821 4.052820 4.870907 1.098571 2.122331 3.687306 7.086157 2.646244 3.855225 4.746775 5.940455 0.000000 4.887025 4.738363 2.673664 2.869692 4.283730 2.848034 4.212564 5.286110 5.265219 2.177142 1.096809 6.346564 6.200850 2.187725 2.198103 6.323393 6.291215 3.123138 0.000000 2.131715 6.523855 8.173327 4.117953 2.779922 5.127735 5.175881 2.863459 4.207810 4.753110 6.106312 1.107219 7.049782 6.921129 6.142597 2.353146 4.709001 4.317387 6.788528 0.000000 2.047424 7.514996 7.668943 4.454718 3.331044 5.730806 6.112057 3.948209 5.357389 4.611818 5.909740 1.099644 8.236873 6.413939 6.637826 3.648469 6.021067 3.841004 6.786782 1.804611 0.000000 2.131872 6.530734 8.179545 4.123509 2.783783 5.134379 5.182351 2.866909 4.212929 4.757740 6.112695 1.107222 7.055909 6.926010 6.149479 2.353284 4.713601 4.318815 6.797051 1.811243 1.804434 0.000000 6.531411 2.133535 9.310196 5.149941 5.188259 4.088247 2.776416 4.227173 2.877068 6.508830 7.084469 7.055914 1.107849 8.540788 4.503187 4.738096 2.384634 7.291365 6.668814 6.998058 8.128077 6.765351 0.000000 7.516099 2.047349 9.270563 5.736121 6.115325 4.427107 3.328401 5.369179 3.962631 6.952545 7.247024 8.236713 1.099683 8.683684 4.471170 6.042883 3.683200 7.880892 6.609566 8.121397 9.283761 8.127765 1.803999 0.000000 6.532915 2.133838 9.310480 5.151335 5.189736 4.089386 2.777358 4.228570 2.878124 6.510448 7.085049 7.055652 1.107886 8.541998 4.504394 4.739492 2.384913 7.293951 6.667795 6.759069 8.127299 7.002984 1.810824 1.803977 0.000000 4.594055 7.363295 2.075551 4.101323 4.928617 5.043790 6.408885 6.315934 6.953971 2.638395 2.187823 5.872776 8.756577 1.121450 4.945180 7.068302 8.046434 2.331048 3.143362 6.515736 5.777105 6.517709 9.068696 9.377201 9.071226 0.000000 C11H12O3 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 0 180.11589999999995 AuxInfo=1/0/N:13,12,11,10,9,8,14,6,4,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26OOO1C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s5;s7s8;s4;s10;s1;s2;s3s11;s6;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7672869 0.3992156 0.2634962 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= 5335 LenP2D= 17947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.49D-04 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= 159 159 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -650.961592320356 -651.021963647009 -0.060371326653 -651.047817366689 -0.025853719679 -649.236378533807 1.811438832882 -650.978756114523 -1.742377580716 -651.147102625797 -0.168346511274 -651.157065956874 -0.009963331076 -651.158534789000 -0.001468832127 -651.158926032811 -0.000391243811 -651.158932676780 -0.000006643969 -651.158933966323 -0.000001289543 -651.158903210207 0.000030756117 -651.158903376383 -0.000000166176 -651.158903318935 0.000000057447 -651.158903444766 -0.000000125830 -651.158903462325 -0.000000017560 -651.158903462425 -0.000000000099 -651.158903462488 -0.000000000063 -651.158903462492 -0.000000000004 -651.158903462 19 6.480411381997e+02 -3.148784012643e+03 1.035108931002e+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=93790958. 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= 7.11D-15 1.23D-09 XBig12= 8.84D+02 1.96D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 1.93D+02 2.81D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 1.22D+00 1.39D-01. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 8.05D-04 3.04D-03. 55 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 1.13D-07 4.04D-05. 8 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 1.10D-11 6.39D-07. 2 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 2.50D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 377 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.872 19.782 164.913 -0.005 -0.086 61.644 484.756 98.330 346.507 -0.134 -0.340 91.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1063.900S 2018-02-27T15:33:18.000+01:00 -18.80812 -18.80003 -18.74531 -9.97905 -9.97434 -9.97007 -9.96489 -9.95902 -9.93404 -9.92848 -9.92677 -9.92497 -9.91824 -9.91069 -0.98425 -0.97620 -0.93221 -0.79571 -0.73997 -0.70444 -0.69134 -0.65967 -0.63055 -0.60263 -0.55741 -0.53017 -0.50528 -0.49487 -0.47202 -0.46194 -0.42767 -0.42238 -0.42065 -0.40939 -0.40408 -0.39921 -0.38259 -0.37332 -0.36290 -0.35057 -0.33906 -0.33649 -0.33033 -0.31668 -0.29638 -0.28875 -0.27987 -0.25915 -0.21875 -0.19070 -0.18956 -0.10765 -0.04226 -0.02327 0.02260 0.02727 0.03556 0.07377 0.08202 0.08899 0.10373 0.10715 0.12401 0.13600 0.14014 0.14385 0.15519 0.15908 0.16095 0.16715 0.17312 0.18734 0.18899 0.21305 0.21612 0.22448 0.23424 0.26209 0.26224 0.27233 0.27486 0.28017 0.28534 0.28697 0.29137 0.29801 0.31572 0.32814 0.33366 0.34105 0.34247 0.36376 0.36509 0.37803 0.38358 0.39238 0.39834 0.40897 0.41800 0.43231 0.43312 0.43861 0.46256 0.46412 0.48103 0.50597 0.50746 0.53644 0.55321 0.59738 0.60402 0.62435 0.65463 0.67197 0.69734 0.71791 0.72343 0.75571 0.77821 0.77967 0.79473 0.80884 0.83325 0.84370 0.86484 0.87513 0.90788 0.93494 0.96984 0.98778 1.00608 1.02282 1.02338 1.04660 1.05398 1.06271 1.07885 1.10826 1.12849 1.18255 1.18633 1.20579 1.26152 1.31772 1.35952 1.42879 1.45703 1.68515 1.73831 1.81503 22.24661 22.44951 22.49368 22.50643 22.51263 22.55786 22.59191 22.67845 22.69796 22.73355 22.77689 41.53216 41.54225 41.56415 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 C C C C C C C C C C C H H H H H H H H H H H H -0.276641 -0.266122 -0.218178 0.376981 0.186948 -0.506077 0.326755 -0.352295 -0.367125 -0.282382 -0.222077 -0.533143 -0.535902 -0.132921 0.257585 0.241298 0.244713 0.263994 0.250898 0.223805 0.248741 0.223743 0.219840 0.249007 0.219802 0.158750 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 C C C C C C C C C C C -0.276641 -0.266122 -0.218178 0.376981 0.186948 -0.248491 0.326755 -0.110997 -0.122412 -0.018388 0.028822 0.163146 0.152748 0.025830 0.00000 2.91791217e+00 1.92209821e+00 -2.08729782e-04 2.33871652e+02 1.97820818e+01 1.64912810e+02 -4.82730034e-03 -8.55384533e-02 6.16435785e+01 -6.2560 -5.0495 -0.0003 0.0005 0.0006 0.9140 54.4788 74.5995 77.9843 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 54.4349 74.5873 77.9842 89.5960 109.9265 138.4068 174.1872 190.6863 229.8821 238.1460 256.9855 278.9327 319.7574 323.6952 370.6692 385.4654 470.0179 504.8033 518.0475 593.2134 597.0555 610.0256 686.0642 733.8407 764.6370 798.9453 873.4813 896.1494 914.2049 921.8265 968.6164 988.4917 1015.8312 1017.9109 1111.4869 1113.4365 1114.6698 1141.8946 1144.9869 1157.7345 1187.4750 1207.3803 1235.0229 1263.2774 1281.6151 1300.6890 1372.4984 1391.1012 1429.0474 1440.0733 1440.7825 1466.6341 1469.3533 1469.6406 1475.5364 1486.8484 1570.4171 1595.1099 1620.4783 1629.1335 2857.5815 2955.8700 2962.3942 3042.7631 3051.7578 3114.5620 3126.6324 3128.0758 3133.5778 3154.1869 3165.4860 3174.4213 3.9309 2.7775 6.9248 3.0985 2.2287 4.6091 3.4005 4.2957 1.0899 4.6383 1.1709 4.5597 3.2700 4.1975 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