Gaussian 09 GINC-KIMIK2063 CBGUSER 000192162 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 223.0557609999999 0 1 AuxInfo=1/0/N:15,13,12,11,14,10,8,9,7,4,5,6,3,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,12.1,15.4/rA:24P4OOOOO1O1C3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;;s1;s1;s1;;s2;s3s8;;s9s10;s8;s10s12;s7s10;s3;s11;s12;s13;s14;s15;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9979.inp" -scrdir="/scratch/" chk=000192162.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 3 4 5 7 8 8 9 10 10 10 11 12 12 13 14 15 15 15 2 4 5 6 8 9 15 23 24 14 9 12 11 11 13 14 16 13 17 18 19 20 21 22 1.6519 1.6387 1.6386 1.4651 1.3994 1.366 1.4524 0.9945 0.9929 1.2111 1.4119 1.4048 1.4136 1.392 1.407 1.4961 1.0958 1.3911 1.0947 1.0896 1.1026 1.0961 1.0954 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 9 1 1 2 2 9 3 3 8 11 11 13 9 9 10 8 8 13 10 10 12 7 7 10 3 3 3 20 20 21 1 1 1 1 1 1 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 4 5 6 5 6 6 8 15 23 24 9 12 12 8 11 11 13 14 14 10 16 16 13 17 17 12 18 18 10 19 19 20 21 22 21 22 22 100.5973 97.7554 119.3748 100.1293 117.7968 117.4183 115.0022 119.0808 117.7014 117.8328 118.7087 120.1103 120.9133 129.1151 112.134 118.7379 120.6713 119.5674 119.7614 120.033 119.3014 120.6656 119.5995 120.2856 120.1143 120.0419 120.3605 119.5974 122.7196 121.6915 115.5889 109.6488 110.684 101.294 112.0882 111.2328 111.3887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 2 5 6 2 4 6 1 1 15 15 9 9 9 2 2 12 12 2 2 9 9 3 3 8 8 13 13 14 14 11 11 14 14 11 11 13 13 8 8 17 17 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 2 2 2 4 4 4 5 5 5 8 8 9 9 15 15 15 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 8 8 8 23 23 23 24 24 24 9 12 8 11 20 21 22 3 11 3 11 13 17 13 17 10 16 10 16 9 16 9 16 12 18 12 18 7 19 7 19 10 18 10 18 75.6923 177.5835 -54.8298 -159.7477 100.2967 -28.237 87.7558 -169.9535 -41.1723 -120.0749 65.8129 7.2945 -174.0555 67.6852 -56.4808 -174.7048 3.9592 -174.6146 178.0225 -0.5514 174.679 -5.5955 0.6986 -179.576 -178.6523 1.3243 0.1532 -179.8702 0.0948 -179.8815 -179.8965 0.1272 0.0494 179.9148 -179.9593 -0.0939 0.9486 -179.0618 -179.0428 0.9468 -0.4417 179.6919 179.8324 -0.034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5720 LenP2D= 18952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.60D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00428 0.00817 0.01394 0.01679 0.01714 0.01959 0.02034 0.02055 0.02102 0.02115 0.02131 0.02563 0.02870 0.02927 0.03301 0.07780 0.10066 0.10746 0.10990 0.12659 0.12987 0.15699 0.15933 0.16002 0.16003 0.16037 0.16190 0.16463 0.16660 0.16757 0.19687 0.21151 0.22101 0.22470 0.23050 0.23533 0.24661 0.25034 0.25560 0.26111 0.31707 0.33434 0.34001 0.34056 0.34175 0.34259 0.34296 0.34637 0.34960 0.38440 0.38828 0.40958 0.41867 0.43319 0.44354 0.44792 0.45010 0.46307 0.47470 0.48741 0.49057 0.52569 0.62599 0.72401 1.00365 RFO step: Lambda=-1.90845431D-07. 1 2 3 0.00212370 0.00000276 0.00000000 0.00000216 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.26458 3.23104 3.22839 2.99878 2.69821 2.62508 2.79800 1.87246 1.87321 2.38039 2.70268 2.67123 2.67183 2.67197 2.68443 2.80600 2.06858 2.65598 2.06983 2.07078 2.11687 2.08537 2.08140 2.07947 1.74077 1.72467 2.07612 1.76719 2.05287 2.04194 2.14098 2.12382 2.01240 2.00558 2.05903 2.10028 2.12099 2.22075 2.00963 2.05214 2.09685 2.10331 2.08301 2.11672 2.07641 2.08999 2.09216 2.07751 2.11348 2.08714 2.09798 2.09801 2.18057 2.10567 1.99694 1.94014 1.93663 1.81319 1.91619 1.92588 1.92996 1.28926 3.08902 -0.96637 -2.82972 1.68876 -0.55900 1.59153 -2.91399 -0.65925 -2.31538 0.90659 0.41330 -2.76882 0.82174 -1.31601 2.89292 0.06741 -3.03278 3.12762 0.02743 3.04709 -0.08601 -0.01122 3.13886 -3.12693 0.02717 -0.02174 3.13235 0.00014 3.12913 -3.13524 -0.00624 0.01681 -3.13661 -3.13093 -0.00116 -0.00344 3.13788 -3.13887 0.00246 -0.01125 -3.14101 3.12168 -0.00809 0.00008 0.00007 0.00011 -0.00022 0.00013 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 -0.00004 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00005 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00022 0.00018 0.00032 -0.00027 0.00035 0.00005 0.00006 0.00000 0.00002 -0.00007 -0.00008 0.00005 0.00012 -0.00005 0.00001 0.00011 0.00000 0.00000 0.00002 0.00000 0.00006 -0.00002 0.00003 0.00002 -0.00007 0.00016 0.00011 0.00016 0.00003 -0.00035 -0.00043 0.00023 -0.00006 -0.00027 0.00022 -0.00022 -0.00001 0.00031 -0.00024 -0.00006 0.00001 -0.00005 0.00004 0.00006 -0.00009 0.00004 0.00008 -0.00004 -0.00004 -0.00008 0.00005 0.00002 0.00001 0.00009 -0.00010 -0.00001 0.00001 -0.00002 0.00014 -0.00007 -0.00005 -0.00280 -0.00262 -0.00287 -0.00133 -0.00152 -0.00122 0.00007 0.00007 0.00002 0.00121 0.00138 -0.00161 -0.00140 0.00068 0.00050 0.00057 0.00044 0.00023 0.00026 0.00004 -0.00012 0.00002 0.00004 0.00018 -0.00024 -0.00026 -0.00005 -0.00006 -0.00004 -0.00003 -0.00011 -0.00010 0.00013 0.00010 0.00020 0.00017 -0.00030 -0.00007 -0.00037 -0.00014 -0.00013 -0.00010 -0.00028 -0.00025 0.00000 0.00002 0.00008 -0.00005 0.00000 -0.00008 -0.00006 0.00000 -0.00001 0.00005 -0.00004 -0.00012 -0.00002 0.00002 0.00004 -0.00005 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00017 -0.00005 0.00005 0.00006 0.00011 -0.00003 -0.00006 -0.00029 0.00014 -0.00007 -0.00008 -0.00009 0.00016 -0.00020 0.00021 -0.00003 0.00002 0.00006 -0.00008 -0.00006 -0.00004 0.00009 -0.00013 0.00003 0.00010 0.00004 -0.00003 -0.00001 0.00004 -0.00005 0.00001 0.00006 -0.00003 0.00003 -0.00012 0.00004 0.00002 -0.00094 -0.00092 -0.00097 -0.00135 -0.00127 -0.00135 0.00100 0.00083 0.00099 -0.00034 -0.00034 0.00164 0.00104 -0.00112 -0.00100 -0.00103 -0.00069 -0.00008 -0.00071 -0.00010 0.00002 0.00006 0.00004 0.00007 0.00058 0.00063 0.00004 0.00008 0.00009 0.00004 0.00009 0.00004 -0.00015 -0.00016 -0.00015 -0.00016 0.00036 0.00029 0.00036 0.00029 0.00008 0.00009 0.00005 0.00006 0.00022 0.00020 0.00041 -0.00031 0.00035 -0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00013 -0.00007 0.00010 -0.00003 0.00005 0.00006 0.00000 0.00002 0.00002 0.00000 0.00006 0.00000 0.00003 0.00001 -0.00023 0.00011 0.00016 0.00022 0.00014 -0.00038 -0.00049 -0.00005 0.00007 -0.00034 0.00014 -0.00031 0.00016 0.00010 -0.00002 -0.00010 0.00003 0.00001 -0.00004 0.00000 -0.00013 0.00013 -0.00005 -0.00001 0.00006 -0.00004 0.00003 0.00001 0.00005 0.00004 -0.00010 0.00005 -0.00002 0.00001 0.00003 -0.00003 -0.00003 -0.00374 -0.00354 -0.00384 -0.00268 -0.00279 -0.00257 0.00107 0.00090 0.00101 0.00087 0.00104 0.00003 -0.00036 -0.00044 -0.00050 -0.00045 -0.00025 0.00014 -0.00045 -0.00005 -0.00010 0.00008 0.00008 0.00026 0.00034 0.00036 -0.00001 0.00002 0.00005 0.00002 -0.00002 -0.00005 -0.00002 -0.00005 0.00005 0.00001 0.00006 0.00022 -0.00001 0.00015 -0.00005 -0.00001 -0.00023 -0.00019 3.26480 3.23124 3.22880 2.99847 2.69856 2.62505 2.79800 1.87245 1.87323 2.38036 2.70255 2.67115 2.67192 2.67193 2.68448 2.80606 2.06859 2.65600 2.06985 2.07078 2.11693 2.08537 2.08143 2.07948 1.74054 1.72478 2.07629 1.76740 2.05301 2.04156 2.14049 2.12377 2.01248 2.00524 2.05917 2.09997 2.12115 2.22085 2.00961 2.05205 2.09688 2.10332 2.08297 2.11672 2.07628 2.09012 2.09211 2.07750 2.11354 2.08709 2.09801 2.09802 2.18062 2.10572 1.99685 1.94019 1.93661 1.81320 1.91622 1.92585 1.92993 1.28552 3.08548 -0.97020 -2.83240 1.68597 -0.56157 1.59261 -2.91309 -0.65825 -2.31451 0.90763 0.41333 -2.76918 0.82130 -1.31651 2.89247 0.06716 -3.03264 3.12717 0.02737 3.04699 -0.08594 -0.01114 3.13912 -3.12659 0.02753 -0.02175 3.13237 0.00018 3.12915 -3.13526 -0.00630 0.01679 -3.13666 -3.13088 -0.00115 -0.00338 3.13810 -3.13887 0.00260 -0.01129 -3.14102 3.12145 -0.00828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000033 0.007453 0.002124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.096390e-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 1 1 1 1 2 3 3 4 5 7 8 8 9 10 10 10 11 12 12 13 14 15 15 15 2 4 5 6 8 9 15 23 24 14 9 12 11 11 13 14 16 13 17 18 19 20 21 22 1.7275 1.7098 1.7084 1.5869 1.4278 1.3891 1.4806 0.9909 0.9913 1.2596 1.4302 1.4136 1.4139 1.4139 1.4205 1.4849 1.0946 1.4055 1.0953 1.0958 1.1202 1.1035 1.1014 1.1004 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 2 2 2 4 4 5 1 9 1 1 2 2 9 3 3 8 11 11 13 9 9 10 8 8 13 10 10 12 7 7 10 3 3 3 20 20 21 1 1 1 1 1 1 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 4 5 6 5 6 6 8 15 23 24 9 12 12 8 11 11 13 14 14 10 16 16 13 17 17 12 18 18 10 19 19 20 21 22 21 22 22 99.7389 98.8161 118.9532 101.2523 117.6209 116.9944 122.6692 121.6862 115.3022 114.9112 117.9736 120.337 121.5239 127.2393 115.1434 117.579 120.1404 120.511 119.3477 121.2793 118.9695 119.7473 119.8721 119.0324 121.0937 119.584 120.2053 120.2072 124.9375 120.6461 114.4165 111.1618 110.9605 103.8884 109.7899 110.345 110.5788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 2 5 6 2 4 6 1 1 15 15 9 9 9 2 2 12 12 2 2 9 9 3 3 8 8 13 13 14 14 11 11 14 14 11 11 13 13 8 8 17 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 2 2 2 4 4 4 5 5 5 8 8 9 9 15 15 15 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 8 8 8 23 23 23 24 24 24 9 12 8 11 20 21 22 3 11 3 11 13 17 13 17 10 16 10 16 9 16 9 16 12 18 12 18 7 19 7 19 10 18 10 73.8692 176.9879 -55.3687 -162.1309 96.7588 -32.0284 91.1881 -166.9594 -37.7725 -132.6613 51.9438 23.6806 -158.6418 47.0825 -75.402 165.752 3.8625 -173.7657 179.1997 1.5715 174.5854 -4.9282 -0.643 179.8434 -179.1597 1.5565 -1.2455 179.4707 0.0079 179.2862 -179.636 -0.3577 0.963 -179.7145 -179.389 -0.0665 -0.1971 179.7873 -179.8438 0.1407 -0.6443 -179.9668 178.8591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.0557609999999 AuxInfo=1/0/N:15,13,12,11,14,10,8,9,7,4,5,6,3,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,12.1,15.4/rA:24P4OOOOO1O1C3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;;s1;s1;s1;;s2;s3s8;;s9s10;s8;s10s12;s7s10;s3;s11;s12;s13;s14;s15;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.651946 0.000000 4.146143 2.951694 0.000000 1.638701 2.531786 3.784030 0.000000 1.638588 2.478799 4.903135 2.512925 0.000000 1.465086 2.692538 5.240564 2.659139 2.653750 0.000000 7.431489 6.417545 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74217 1.22744 0.95204 1.02919 1.03981 0.09319 1.83055 1.83465 1.83051 0.16534 0.16450 0.16540 0.57204 0.60814 0.57056 0.33253 0.16511 0.31070 1.13229 0.85939 0.93148 0.95674 1.00549 1.25344 1.20902 0.24003 0.47082 0.48144 1.13229 0.85937 0.94551 0.88811 1.11744 1.03825 1.29557 0.28193 0.22822 0.45751 1.13223 0.85960 0.92856 0.94119 1.27537 1.20898 1.00356 0.55030 0.50798 0.27783 1.13224 0.85959 0.93155 0.93638 1.12930 1.20819 1.14897 0.39733 0.50477 0.41128 1.13253 0.85913 0.95909 0.98160 1.18622 1.02759 1.19084 0.45875 0.30024 0.47042 1.13248 0.85920 0.97705 0.84119 1.20645 1.23087 0.95622 0.29928 0.34069 0.32603 1.17432 0.81398 0.76222 0.31254 0.74906 0.94012 0.88355 -0.03913 0.01016 0.19218 1.17438 0.81387 0.77426 0.30350 0.95588 0.78730 0.81995 -0.03033 0.00659 0.18250 1.17435 0.81395 0.75872 0.41012 0.91175 0.91720 0.79429 -0.12598 -0.27047 0.18275 1.17432 0.81395 0.75022 0.58862 0.91867 0.93554 0.77868 0.18353 0.13785 0.21028 1.17434 0.81404 0.75307 0.52759 0.94703 0.90562 0.78575 0.06666 0.07165 0.22395 1.17433 0.81405 0.74944 0.55155 0.91496 0.93540 0.78334 0.08063 0.16572 0.23584 1.17457 0.81390 0.79779 0.47203 0.89677 0.93422 0.68908 0.10512 0.17097 0.15980 1.17432 0.81423 0.75084 0.70197 0.74322 0.91871 0.99099 0.07142 0.16126 0.20418 0.50410 0.19791 0.50811 0.22170 0.51617 0.24115 0.52006 0.30466 0.51248 0.21697 0.51346 0.23656 0.51663 0.25638 0.45687 0.12247 0.46188 0.12757 -5.0406 -0.7245 -0.2584 5.0990 -103.4692 -93.1602 -85.8752 -6.5092 -2.9258 1.9602 -9.3010 1.0080 8.2930 -6.5092 -2.9258 1.9602 -116.1171 8.6982 -31.8455 46.4411 -8.9317 -50.3103 -20.5279 -2.8674 -28.8463 3.5410 -3939.1828 -1014.1197 -240.3715 207.4786 132.6242 89.7242 -42.5955 40.7681 -86.6015 -807.3802 -540.4553 -241.6568 -17.8574 47.6343 69.8211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.0557609999999 AuxInfo=1/0/N:15,13,12,11,14,10,8,9,7,4,5,6,3,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,12.1,15.4/rA:24P4OOOOO1O1C3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;;s1;s1;s1;;s2;s3s8;;s9s10;s8;s10s12;s7s10;s3;s11;s12;s13;s14;s15;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.727542 0.000000 4.394016 2.945732 0.000000 1.709795 2.628136 4.240182 0.000000 1.708393 2.609150 5.024858 2.642339 0.000000 1.586886 2.856014 5.623809 2.820893 2.810320 0.000000 7.782553 6.524775 5.126420 7.794882 9.104341 8.123251 0.000000 2.772368 1.427830 2.525802 3.305914 3.995693 3.485063 5.126558 0.000000 3.922742 2.449468 1.389133 4.019180 4.941241 4.844726 4.342666 1.430196 0.000000 5.423288 4.235103 3.684883 5.652427 6.794587 5.711749 2.435951 2.810897 2.464590 0.000000 5.116776 3.726932 2.365949 5.165852 6.283830 5.791948 2.929994 2.432457 1.413870 1.413943 0.000000 3.296547 2.464887 3.794642 4.016748 4.752128 3.340961 4.872514 1.413553 2.481462 2.442277 2.824472 0.000000 4.659723 3.745685 4.245766 5.159062 6.138353 4.622538 3.685256 2.439787 2.861392 1.420540 2.456471 1.405486 0.000000 6.874427 5.719354 4.880200 7.032918 8.276067 7.055243 1.259648 4.295731 3.822212 1.484870 2.517130 3.796163 2.508059 0.000000 3.896615 2.814252 1.480640 3.522481 4.153675 5.366366 6.540134 3.074311 2.506537 4.942380 3.726774 4.472181 5.245186 6.227734 0.000000 6.036926 4.609513 2.552126 5.924324 7.098923 6.821593 2.638197 3.427013 2.167143 2.175642 1.094647 3.919094 3.446470 2.730838 3.982955 0.000000 3.012427 2.682019 4.686827 4.024938 4.479906 2.585913 5.836214 2.168087 3.462681 3.444530 3.919464 1.095308 2.182922 4.688153 5.143774 5.014111 0.000000 5.339736 4.634086 5.340927 5.914313 6.866983 4.994656 3.981084 3.435266 3.957180 2.187470 3.449657 2.173929 1.095809 2.721834 6.323456 4.351625 2.522507 0.000000 7.266792 6.263820 5.835765 7.532133 8.747454 7.204936 2.068838 4.862400 4.662303 2.198826 3.480778 4.055761 2.653132 1.120200 7.125980 3.830576 4.755960 2.390746 0.000000 3.392437 2.742472 2.142375 2.618135 3.835560 4.846724 6.746602 3.052581 2.757691 5.032815 3.965982 4.348375 5.188390 6.343102 1.103528 4.339554 4.925037 6.217424 7.168409 0.000000 3.560384 2.466911 2.138271 3.586857 3.467380 5.063995 7.160656 3.142662 2.936796 5.383485 4.273916 4.538357 5.493648 6.745636 1.101428 4.660442 5.054283 6.541922 7.579671 1.803872 0.000000 4.922134 3.905159 2.045815 4.379391 5.008960 6.424785 6.970655 4.116889 3.333018 5.676762 4.351384 5.500740 6.158666 6.838736 1.100406 4.347188 6.221317 7.248233 7.813464 1.809157 1.809993 0.000000 2.313733 3.533821 5.159952 0.990863 3.169788 2.979076 8.412978 4.135020 4.886958 6.302251 5.934051 4.639467 5.726249 7.620683 4.441751 6.695820 4.515764 6.368384 8.039034 3.465399 4.544412 5.228053 0.000000 2.308207 3.082471 5.656734 3.550669 0.991261 2.983104 9.573041 4.459116 5.498516 7.223837 6.804950 5.069127 6.468962 8.694704 4.891535 7.658908 4.661144 7.120848 9.102437 4.706483 4.082677 5.750939 4.019802 0.000000 1.0406901 0.2952772 0.2465969 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 6328 NPrTT= 32219 LenC2= 5655 LenP2D= 18581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.97D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1101.29235046326 -1101.17289132017 0.119459143094 -1101.57090709440 -0.398015774236 -1101.70296040737 -0.132053312972 -1101.78300968515 -0.080049277777 -1101.78582883261 -0.002819147458 -1101.78727238559 -0.001443552978 -1101.78736215072 -0.000089765132 -1101.78738729847 -0.000025147751 -1101.78729805822 0.000089240246 -1101.78729805892 -0.000000000698 -1101.78729848104 -0.000000422118 -1101.78729853055 -0.000000049510 -1101.78729858363 -0.000000053084 -1101.78729858555 -0.000000001918 -1101.78729858571 -0.000000000160 -1101.78729858572 -0.000000000012 -1101.78729858573 -0.000000000003 -1101.78729859 18 1.098723153706e+03 -4.920617132485e+03 1.557123799004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98313576e+00 -2.85056194e-01 -1.01658028e-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 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008037691 0.090135895 -0.001724697 0.008822035 0.008316211 -0.017922766 0.001943343 0.003287353 -0.000514999 0.005607814 0.010032321 0.041349214 -0.037542191 0.015703736 -0.018110435 -0.011646893 -0.136494245 0.001998879 0.057483875 0.039725267 0.020639324 0.019954759 0.000263898 -0.007555250 0.022000210 -0.003157824 0.001968602 0.013165369 -0.011398304 -0.000787382 -0.002754753 0.004793695 0.001384457 -0.005437895 -0.005371743 -0.002395081 0.002295243 -0.009458033 -0.001327663 -0.054127505 -0.024304794 -0.015947063 0.000329274 0.017540839 0.002092727 -0.001188719 -0.000734783 -0.000400427 -0.001129947 0.001989991 -0.000060883 0.001935171 -0.003975233 -0.000856751 -0.000149097 -0.011930607 -0.003285439 -0.005502254 0.000588082 0.000900672 -0.004062351 0.002886566 -0.000136261 -0.006601664 0.004339385 0.001153991 0.002793821 0.004085084 -0.005095777 0.001850048 0.003137242 0.004633007 0.136494245 0.024296485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1101.82177150348 -1101.82178689297 -0.000015389493 -1101.82178657896 0.000000314014 -1101.82178714671 -0.000000567748 -1101.82178717311 -0.000000026404 -1101.82178718747 -0.000000014363 -1101.82178718904 -0.000000001568 -1101.82178718924 -0.000000000196 -1101.82178718922 0.000000000013 -1101.82178718920 0.000000000028 -1101.82178719 10 1.097360438263e+03 -4.841747940948e+03 1.518588561229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V 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0.51062 0.24068 0.51140 0.24156 0.51373 0.25317 0.46408 0.12555 0.46581 0.12821 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 P O O O O O O C C C C C C C C H H H H H H H H H 1.341900 -0.546813 -0.269277 -0.660860 -0.641091 -0.575242 -0.203358 0.251399 0.223982 0.436866 -0.478453 -0.303923 -0.394605 -0.205270 -0.508917 0.297499 0.281169 0.241355 0.168459 0.248698 0.247032 0.233097 0.410375 0.405980 0.00000 -2.20090101e+00 -2.40073744e-01 2.12958049e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5941 -0.6102 0.5413 5.6533 -106.2510 -92.5981 -86.8265 -7.9032 -1.6966 1.1340 -11.0258 2.6271 8.3987 -7.9032 -1.6966 1.1340 -141.9436 13.1238 -26.0331 50.4905 -0.7229 -32.8244 -21.9607 -1.9086 -16.1937 8.5161 -4411.5526 -1066.9575 -230.7017 164.9959 184.0859 49.7461 -21.2123 70.1866 -78.7423 -889.7776 -560.0596 -247.7918 -39.8396 52.5886 69.7883 0 -1101.8217872 5.254E-9 6.462E-5 -8.1974004,1.9531935,6.2442069,-5.8758324,-1.2613653,0.8430985 C01 [X(C8H9O6P1)] -2.200901 -0.2400737 0.212958 @ -0.000020713 -0.000353004 -0.000019709 -0.000077985 0.000090870 -0.000047313 -0.000010835 -0.000015774 -0.000022569 0.000047262 -0.000021253 0.000081645 -0.000073120 0.000079594 -0.000065043 0.000020734 0.000214067 0.000008745 0.000030331 0.000016236 0.000004452 0.000222700 -0.000062606 0.000029385 -0.000074239 0.000056481 0.000046177 -0.000002694 0.000023753 -0.000007806 0.000050575 -0.000048068 -0.000014187 -0.000073166 0.000026342 -0.000009900 0.000016428 -0.000012862 0.000003009 -0.000017232 0.000014461 0.000013953 0.000045986 -0.000014164 -0.000001144 -0.000015918 0.000017693 0.000012170 0.000001426 0.000002883 -0.000007059 -0.000000162 -0.000002496 -0.000005292 -0.000004726 -0.000024782 -0.000010903 -0.000016807 -0.000004508 0.000000095 -0.000016378 0.000003977 -0.000004910 -0.000003120 0.000002977 0.000006780 -0.000023778 0.000025877 -0.000013856 -0.000004570 -0.000015695 0.000023279 223.0557609999999 AuxInfo=1/0/N:15,13,12,11,14,10,8,9,7,4,5,6,3,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,12.1,15.4/rA:24P4OOOOO1O1C3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;;s1;s1;s1;;s2;s3s8;;s9s10;s8;s10s12;s7s10;s3;s11;s12;s13;s14;s15;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000192162 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H9O6P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 223.0557609999999 0 1 AuxInfo=1/0/N:15,13,12,11,14,10,8,9,7,4,5,6,3,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,12.1,15.4/rA:24P4OOOOO1O1C3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;;s1;s1;s1;;s2;s3s8;;s9s10;s8;s10s12;s7s10;s3;s11;s12;s13;s14;s15;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10779.inp" -scrdir="/scratch/" chk=000192162-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000192162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000084 0.129498 0.034628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.275327e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1123.9771361124 176 408 176 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.0557609999999 AuxInfo=1/0/N:15,13,12,11,14,10,8,9,7,4,5,6,3,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,12.1,15.4/rA:24P4OOOOO1O1C3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;;s1;s1;s1;;s2;s3s8;;s9s10;s8;s10s12;s7s10;s3;s11;s12;s13;s14;s15;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.727542 0.000000 4.394016 2.945732 0.000000 1.709795 2.628137 4.240183 0.000000 1.708392 2.609150 5.024858 2.642339 0.000000 1.586887 2.856014 5.623810 2.820893 2.810320 0.000000 7.782553 6.524776 5.126420 7.794883 9.104341 8.123252 0.000000 2.772368 1.427831 2.525802 3.305915 3.995693 3.485063 5.126558 0.000000 3.922742 2.449468 1.389133 4.019180 4.941240 4.844726 4.342667 1.430196 0.000000 5.423288 4.235103 3.684883 5.652428 6.794586 5.711749 2.435952 2.810897 2.464590 0.000000 5.116776 3.726933 2.365949 5.165852 6.283830 5.791948 2.929995 2.432457 1.413871 1.413943 0.000000 3.296547 2.464887 3.794642 4.016749 4.752127 3.340961 4.872514 1.413552 2.481462 2.442276 2.824472 0.000000 4.659723 3.745684 4.245765 5.159062 6.138352 4.622538 3.685257 2.439786 2.861392 1.420540 2.456471 1.405486 0.000000 6.874427 5.719354 4.880200 7.032919 8.276067 7.055243 1.259649 4.295730 3.822212 1.484871 2.517130 3.796163 2.508059 0.000000 3.896615 2.814252 1.480640 3.522481 4.153675 5.366367 6.540134 3.074311 2.506535 4.942379 3.726773 4.472181 5.245185 6.227734 0.000000 6.036927 4.609513 2.552126 5.924325 7.098923 6.821593 2.638198 3.427013 2.167143 2.175642 1.094647 3.919094 3.446470 2.730839 3.982955 0.000000 3.012426 2.682019 4.686827 4.024938 4.479905 2.585912 5.836214 2.168086 3.462681 3.444530 3.919464 1.095308 2.182922 4.688153 5.143774 5.014111 0.000000 5.339736 4.634086 5.340927 5.914313 6.866983 4.994656 3.981084 3.435266 3.957180 2.187470 3.449657 2.173929 1.095810 2.721834 6.323456 4.351625 2.522507 0.000000 7.266793 6.263820 5.835765 7.532134 8.747454 7.204936 2.068837 4.862399 4.662304 2.198826 3.480778 4.055761 2.653132 1.120199 7.125979 3.830576 4.755960 2.390746 0.000000 3.392437 2.742473 2.142376 2.618136 3.835559 4.846724 6.746603 3.052582 2.757690 5.032815 3.965983 4.348375 5.188390 6.343102 1.103529 4.339555 4.925036 6.217424 7.168409 0.000000 3.560385 2.466911 2.138272 3.586858 3.467380 5.063995 7.160657 3.142663 2.936796 5.383486 4.273916 4.538357 5.493648 6.745636 1.101429 4.660443 5.054283 6.541923 7.579672 1.803873 0.000000 4.922134 3.905159 2.045815 4.379391 5.008959 6.424785 6.970656 4.116889 3.333018 5.676762 4.351384 5.500740 6.158665 6.838737 1.100407 4.347188 6.221316 7.248233 7.813464 1.809157 1.809993 0.000000 2.313733 3.533822 5.159952 0.990862 3.169788 2.979077 8.412978 4.135020 4.886957 6.302250 5.934051 4.639467 5.726248 7.620683 4.441751 6.695820 4.515764 6.368384 8.039034 3.465399 4.544413 5.228053 0.000000 2.308207 3.082471 5.656735 3.550669 0.991261 2.983104 9.573042 4.459117 5.498516 7.223837 6.804950 5.069128 6.468962 8.694704 4.891535 7.658909 4.661144 7.120848 9.102438 4.706483 4.082678 5.750939 4.019802 0.000000 C8H9O6P 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 0 223.0557609999999 AuxInfo=1/0/N:15,13,12,11,14,10,8,9,7,4,5,6,3,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,12.1,15.4/rA:24P4OOOOO1O1C3C3C3C3C3C3C3CHHHHHHHHH/rB:s1;;s1;s1;s1;;s2;s3s8;;s9s10;s8;s10s12;s7s10;s3;s11;s12;s13;s14;s15;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0406901 0.2952772 0.2465969 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= 6328 NPrTT= 32219 LenC2= 5655 LenP2D= 18581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.97D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1101.31001588081 -1100.35707929983 0.952936580985 -1101.12098488973 -0.763905589900 -1099.23995132833 1.881033561393 -1101.76459767005 -2.524646341714 -1101.79260963550 -0.028011965446 -1101.81934387333 -0.026734237837 -1101.82139413163 -0.002050258299 -1101.82175203144 -0.000357899812 -1101.82179427047 -0.000042239023 -1101.82180492517 -0.000010654703 -1101.82180648136 -0.000001556195 -1101.82175263602 0.000053845339 -1101.82175294303 -0.000000307002 -1101.82175282127 0.000000121753 -1101.82175301323 -0.000000191958 -1101.82175303057 -0.000000017342 -1101.82175303104 -0.000000000466 -1101.82175303114 -0.000000000104 -1101.82175303117 -0.000000000030 -1101.82175303118 -0.000000000003 -1101.82175303 21 1.097360584552e+03 -4.841748350377e+03 1.518588876681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093514. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.28D-15 1.33D-09 XBig12= 4.91D+02 1.19D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.28D-15 1.33D-09 XBig12= 1.53D+02 2.11D+00. 72 vectors produced by pass 2 Test12= 9.28D-15 1.33D-09 XBig12= 7.65D-01 8.29D-02. 72 vectors produced by pass 3 Test12= 9.28D-15 1.33D-09 XBig12= 7.61D-04 2.95D-03. 63 vectors produced by pass 4 Test12= 9.28D-15 1.33D-09 XBig12= 1.31D-07 4.29D-05. 13 vectors produced by pass 5 Test12= 9.28D-15 1.33D-09 XBig12= 1.65D-11 5.85D-07. 3 vectors produced by pass 6 Test12= 9.28D-15 1.33D-09 XBig12= 3.67D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 367 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.825 -6.270 140.194 8.620 2.693 73.174 361.659 6.468 314.799 29.274 7.008 122.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1049S 2017-10-19T09:42:23.000+02:00 -76.56564 -18.83894 -18.83555 -18.83390 -18.80210 -18.78897 -18.76399 -9.99935 -9.99102 -9.98716 -9.94720 -9.93212 -9.93163 -9.93008 -9.92373 -6.53372 -4.75007 -4.74988 -4.74978 -1.03352 -0.98899 -0.97842 -0.97233 -0.95364 -0.92102 -0.80148 -0.71603 -0.70794 -0.65480 -0.63644 -0.59686 -0.57094 -0.53320 -0.53228 -0.51746 -0.47027 -0.46128 -0.45004 -0.43046 -0.41882 -0.40552 -0.40070 -0.39593 -0.38316 -0.37251 -0.37052 -0.35996 -0.35715 -0.34152 -0.33492 -0.32968 -0.32661 -0.31926 -0.29491 -0.28531 -0.28136 -0.27233 -0.24092 -0.21038 -0.20802 -0.10943 -0.09517 -0.05431 -0.02226 -0.01943 -0.01068 0.02032 0.03459 0.04507 0.06181 0.08570 0.09494 0.10640 0.11129 0.13418 0.14410 0.15121 0.16662 0.17899 0.18004 0.19748 0.21102 0.21992 0.22683 0.24312 0.25237 0.26535 0.28122 0.28757 0.29783 0.30155 0.32436 0.33665 0.34734 0.35286 0.36128 0.36722 0.37067 0.37899 0.39819 0.40180 0.41032 0.41357 0.43173 0.43484 0.44422 0.45721 0.48294 0.49038 0.49885 0.52300 0.57226 0.57946 0.59971 0.60370 0.61358 0.61809 0.62468 0.64372 0.66153 0.69094 0.69889 0.71283 0.72478 0.73335 0.74970 0.77866 0.79530 0.80757 0.81371 0.81955 0.83557 0.84019 0.87293 0.90828 0.92089 0.93157 0.96009 0.96484 1.00830 1.01908 1.03485 1.07003 1.08522 1.13164 1.14578 1.18420 1.19763 1.23084 1.33499 1.34839 1.42206 1.47255 1.57061 1.66613 1.72708 1.75746 4.55670 4.60250 4.65253 6.10513 22.23624 22.47851 22.51311 22.54159 22.57406 22.62345 22.69278 22.75816 41.34661 41.41678 41.44765 41.51815 41.52573 41.54683 166.44424 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 P O O O O O O C C C C C C C C H H H H H H H H H 1.342467 -0.546922 -0.269258 -0.660989 -0.641282 -0.575214 -0.203351 0.251169 0.223969 0.436756 -0.478349 -0.303698 -0.394707 -0.205295 -0.508950 0.297489 0.281118 0.241386 0.168478 0.248708 0.247000 0.233123 0.410375 0.405976 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 15 P O O O O O O C C C C C C C C 1.342467 -0.546922 -0.269258 -0.250614 -0.235306 -0.575214 -0.203351 0.251169 0.223969 0.436756 -0.180859 -0.022580 -0.153321 -0.036817 0.219881 0.00000 -2.17097591e+00 -4.74750150e-01 9.65155573e-02 1.97824690e+02 -6.27024522e+00 1.40194236e+02 8.61966126e+00 2.69335319e+00 7.31739948e+01 -10.6162 -7.9453 -2.9721 -0.0019 -0.0017 -0.0012 29.5878 33.9525 61.5556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4824 33.5076 61.4781 69.4623 101.0365 137.3635 159.6015 178.9649 182.6431 195.0965 205.6471 229.3288 245.2677 289.0417 307.2886 328.3130 336.8817 366.7764 383.1199 431.5181 449.6962 470.5372 536.2667 592.1450 611.4713 638.5733 694.5009 715.9472 719.1612 750.8418 815.6808 820.1152 893.1478 910.3259 950.4856 994.6313 1007.4864 1010.1133 1030.8920 1067.5213 1093.9631 1108.1860 1154.8840 1164.1068 1173.7466 1256.6717 1261.3380 1371.8061 1385.4412 1410.1010 1450.6172 1463.3358 1473.7626 1478.6481 1572.7045 1595.4205 1625.1355 2871.7264 2999.3975 3110.2479 3130.6490 3137.2370 3158.7668 3165.3404 3594.0519 3598.8602 6.9702 5.4750 6.3891 4.1558 5.2279 1.8175 6.8885 3.5416 2.8644 2.8189 4.3465 1.3047 1.5663 3.4644 2.6022 7.0467 5.0916 8.6537 6.0748 5.8072 5.3442 3.8916 7.6612 4.5197 6.8940 8.1145 8.4241 5.9740 4.2813 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