Gaussian 09 GINC-KIMIK2035 CBGUSER 000117947 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 221.98612199999997 0 1 AuxInfo=1/0/N:12,13,10,11,6,8,7,9,4,5,3,1,2/E:(1,2)(3,4)(5,7)(6,8)(9,10)(12,13)/CRV:6.1,8.1,12.4,13.4/rA:25P4P4OOOOOO1O1CCCCHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s2;s1;s2;s4;s5;s10;s11;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18101.inp" -scrdir="/scratch/" chk=000117947.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 000117947 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 31 31 16 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 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 (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 2 2 2 4 5 6 7 10 10 10 11 11 11 12 12 12 13 13 13 3 4 6 8 3 5 7 9 10 11 24 25 12 14 15 13 16 17 18 19 20 21 22 23 1.653 1.6156 1.6481 1.4566 1.6482 1.6095 1.6467 1.4651 1.466 1.468 0.9888 0.9902 1.5137 1.1109 1.1096 1.5134 1.11 1.1074 1.0975 1.0987 1.1017 1.0967 1.1034 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 3 3 3 5 5 7 1 1 2 1 2 4 4 4 12 12 14 5 5 5 13 13 16 10 10 10 18 18 19 11 11 11 21 21 22 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 6 8 6 8 8 5 7 9 7 9 9 2 10 11 24 25 12 14 15 14 15 15 13 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 103.9095 99.4013 111.6411 104.2345 118.2686 117.0168 100.7336 100.1797 114.9259 104.3704 118.459 115.5935 140.0722 120.017 117.7735 117.5599 117.6147 110.1822 110.8719 99.9058 113.1863 112.5551 109.381 110.295 99.9459 110.3611 112.4109 113.2308 109.8235 110.9954 111.6038 112.1854 107.4735 107.0094 107.3151 111.2836 112.4426 111.4695 107.1478 107.708 106.5049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 8 3 6 8 3 4 8 5 7 9 3 7 9 3 5 9 1 1 1 2 2 2 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 4 4 4 6 6 6 3 3 3 5 5 5 7 7 7 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 10 10 10 24 24 24 1 1 1 11 11 11 25 25 25 12 14 15 13 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 18.1807 -89.1431 146.7288 -83.187 20.4893 152.4418 -79.4082 173.5312 40.8585 160.19 -92.9109 31.6597 49.491 -54.057 175.6946 92.7773 -163.2571 -31.3322 -79.6378 46.4549 161.7395 82.2369 -159.2388 -43.6239 -163.3104 -43.4498 77.0275 71.9129 -168.2264 -47.7491 -52.7539 67.1067 -172.416 167.4705 -72.3142 47.2069 56.8791 177.0943 -63.3846 -68.3052 51.91 171.4311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 150 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 25 25 25 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= 6105 NPrTT= 29710 LenC2= 5541 LenP2D= 17316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.99D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00249 0.00383 0.00453 0.00538 0.00593 0.00803 0.02653 0.02989 0.04747 0.05165 0.05282 0.05570 0.05674 0.05686 0.05819 0.05891 0.06229 0.11128 0.11568 0.11786 0.12316 0.12444 0.13779 0.14056 0.14282 0.14602 0.15117 0.15928 0.16004 0.16028 0.16059 0.16147 0.16566 0.16657 0.17409 0.17593 0.19617 0.21006 0.22420 0.23075 0.24750 0.26211 0.28263 0.30538 0.31104 0.31319 0.32209 0.32644 0.32694 0.32806 0.33000 0.33432 0.33728 0.33855 0.33959 0.34033 0.34100 0.36705 0.38327 0.39326 0.43869 0.47206 0.48265 0.49848 0.51495 0.67922 0.83213 0.91209 RFO step: Lambda=-4.26830003D-07. 1 2 3 0.00188562 0.00000241 0.00000000 0.00000229 0.00000009 0.00000009 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 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 3.20847 3.27781 3.24909 2.98677 3.40780 3.19528 3.23104 2.97253 2.84301 2.84295 1.87283 1.92258 2.88845 2.08678 2.08275 2.88604 2.08269 2.08864 2.09000 2.08440 2.08552 2.09129 2.08348 2.08467 1.70606 1.88776 2.01118 1.70893 2.08552 2.01846 1.74359 1.73819 2.00001 1.84020 2.00154 2.09185 2.30104 2.09915 2.12677 2.01356 1.93696 1.94734 1.87914 1.79480 1.96991 1.95956 1.90347 1.93012 1.78680 1.90841 1.96075 1.96587 1.90321 1.90672 1.93691 1.94631 1.89000 1.88921 1.89325 1.90849 1.93700 1.93052 1.89771 1.88824 1.90094 0.44954 -1.31332 2.68066 -2.97216 -1.05816 1.13223 -1.57899 2.94337 0.70623 -2.72144 -0.84228 1.41335 1.01620 -0.78016 -3.11967 0.64718 2.44754 -1.54679 -1.32521 0.84542 2.85416 1.61281 -2.57809 -0.56157 -3.08523 -1.00252 1.11040 1.07920 -3.12128 -1.00836 -1.08087 1.00184 3.11475 3.04166 -1.14808 0.96392 1.05725 -3.13250 -1.02049 -1.10028 0.99315 3.10516 0.00012 0.00004 0.00001 -0.00016 -0.00018 0.00002 0.00029 -0.00014 0.00007 0.00007 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00001 -0.00002 -0.00004 0.00007 0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00006 0.00001 -0.00002 -0.00004 -0.00005 -0.00001 0.00001 0.00008 0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00018 -0.00011 -0.00005 -0.00012 -0.00095 0.00009 0.00096 -0.00033 0.00024 0.00004 -0.00003 0.00027 -0.00006 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00005 0.00003 0.00001 -0.00001 -0.00041 -0.00004 0.00044 -0.00009 -0.00015 0.00011 -0.00022 -0.00007 0.00056 0.00043 -0.00033 -0.00032 0.00104 0.00005 0.00015 0.00034 -0.00097 -0.00021 -0.00023 -0.00004 0.00015 0.00026 0.00004 0.00019 -0.00012 -0.00010 0.00000 0.00003 -0.00002 0.00011 -0.00003 -0.00002 0.00005 -0.00005 -0.00007 -0.00006 -0.00004 0.00004 -0.00004 0.00002 0.00007 -0.00104 -0.00079 -0.00128 -0.00081 -0.00095 -0.00096 0.00279 0.00326 0.00346 0.00108 0.00146 0.00134 0.00106 0.00110 0.00143 -0.00161 -0.00176 -0.00208 -0.00156 -0.00167 -0.00174 -0.00161 -0.00159 -0.00171 -0.00014 -0.00002 -0.00014 0.00021 0.00033 0.00021 -0.00016 -0.00004 -0.00016 0.00059 0.00048 0.00057 0.00062 0.00051 0.00060 0.00062 0.00051 0.00061 0.00024 0.00007 0.00003 -0.00015 -0.00002 0.00004 0.00028 -0.00002 0.00012 0.00014 -0.00001 0.00002 -0.00007 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00031 -0.00017 0.00024 0.00023 0.00000 0.00006 -0.00003 0.00002 0.00003 -0.00006 -0.00057 -0.00003 -0.00002 0.00013 0.00034 0.00004 0.00015 -0.00005 -0.00002 -0.00020 0.00009 0.00014 -0.00008 -0.00011 -0.00004 0.00003 0.00004 -0.00013 0.00001 -0.00001 -0.00001 0.00001 0.00013 -0.00007 -0.00005 0.00005 0.00000 0.00002 0.00005 0.00149 0.00168 0.00160 -0.00031 -0.00031 -0.00001 0.00202 0.00211 0.00181 -0.00181 -0.00178 -0.00183 0.00014 0.00008 0.00012 0.00023 0.00025 0.00026 0.00094 0.00105 0.00119 -0.00111 -0.00113 -0.00117 0.00000 -0.00008 0.00009 -0.00020 -0.00029 -0.00012 -0.00016 -0.00025 -0.00008 0.00056 0.00049 0.00055 0.00060 0.00052 0.00058 0.00054 0.00047 0.00053 0.00042 -0.00004 -0.00002 -0.00027 -0.00097 0.00013 0.00124 -0.00035 0.00036 0.00017 -0.00003 0.00029 -0.00013 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00045 -0.00001 0.00012 -0.00026 0.00009 0.00034 -0.00022 -0.00002 0.00053 0.00045 -0.00030 -0.00039 0.00047 0.00002 0.00014 0.00047 -0.00063 -0.00017 -0.00008 -0.00010 0.00013 0.00006 0.00013 0.00033 -0.00020 -0.00021 -0.00003 0.00006 0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00004 0.00006 -0.00012 -0.00009 0.00009 -0.00004 0.00004 0.00012 0.00046 0.00089 0.00032 -0.00111 -0.00126 -0.00097 0.00481 0.00538 0.00526 -0.00073 -0.00032 -0.00050 0.00120 0.00118 0.00155 -0.00138 -0.00151 -0.00182 -0.00062 -0.00062 -0.00055 -0.00272 -0.00271 -0.00288 -0.00013 -0.00010 -0.00005 0.00001 0.00004 0.00009 -0.00032 -0.00029 -0.00024 0.00115 0.00097 0.00112 0.00121 0.00103 0.00118 0.00117 0.00098 0.00114 3.20889 3.27778 3.24907 2.98650 3.40683 3.19542 3.23228 2.97218 2.84336 2.84312 1.87280 1.92287 2.88833 2.08676 2.08272 2.88604 2.08267 2.08864 2.09003 2.08440 2.08554 2.09132 2.08347 2.08466 1.70561 1.88776 2.01130 1.70867 2.08561 2.01880 1.74337 1.73817 2.00054 1.84065 2.00124 2.09146 2.30151 2.09917 2.12691 2.01403 1.93633 1.94717 1.87906 1.79471 1.97005 1.95963 1.90360 1.93045 1.78661 1.90820 1.96072 1.96593 1.90323 1.90670 1.93689 1.94628 1.89004 1.88917 1.89331 1.90837 1.93691 1.93062 1.89766 1.88828 1.90106 0.45000 -1.31243 2.68098 -2.97327 -1.05941 1.13126 -1.57419 2.94874 0.71150 -2.72217 -0.84260 1.41285 1.01739 -0.77898 -3.11812 0.64580 2.44603 -1.54861 -1.32583 0.84480 2.85361 1.61009 -2.58081 -0.56445 -3.08536 -1.00262 1.11034 1.07921 -3.12124 -1.00828 -1.08119 1.00154 3.11451 3.04281 -1.14712 0.96504 1.05846 -3.13147 -1.01931 -1.09912 0.99413 3.10630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000046 0.006531 0.001886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.786630e-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 2 2 2 4 5 6 7 10 10 10 11 11 11 12 12 12 13 13 13 3 4 6 8 3 5 7 9 10 11 24 25 12 14 15 13 16 17 18 19 20 21 22 23 1.6978 1.7345 1.7193 1.5805 1.8033 1.6909 1.7098 1.573 1.5045 1.5044 0.9911 1.0174 1.5285 1.1043 1.1021 1.5272 1.1021 1.1053 1.106 1.103 1.1036 1.1067 1.1025 1.1032 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-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 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 3 3 3 4 4 6 3 3 3 5 5 7 1 1 2 1 2 4 4 4 12 12 14 5 5 5 13 13 16 10 10 10 18 18 19 11 11 11 21 21 22 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 6 8 6 8 8 5 7 9 7 9 9 2 10 11 24 25 12 14 15 14 15 15 13 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 97.75 108.1607 115.2321 97.9145 119.4914 115.6492 99.9003 99.5909 114.5919 105.4355 114.6798 119.854 131.84 120.2725 121.855 115.3687 110.9795 111.5744 107.6669 102.8347 112.8677 112.2746 109.0605 110.5877 102.3764 109.3441 112.3429 112.6358 109.046 109.2469 110.977 111.5152 108.2888 108.2437 108.4751 109.3484 110.9818 110.6109 108.7305 108.1881 108.9158 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 8 3 6 8 3 4 8 5 7 9 3 7 9 3 5 9 1 1 1 2 2 2 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 4 4 4 6 6 6 3 3 3 5 5 5 7 7 7 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 10 10 10 24 24 24 1 1 1 11 11 11 25 25 25 12 14 15 13 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 25.757 -75.2478 153.5906 -170.292 -60.6281 64.872 -90.4696 168.6426 40.4641 -155.9269 -48.259 80.9788 58.2238 -44.6998 -178.7439 37.0807 140.2337 -88.6244 -75.9291 48.4388 163.5312 92.4071 -147.7139 -32.1756 -176.7704 -57.44 63.621 61.8336 -178.836 -57.775 -61.9293 57.4011 178.4621 174.2744 -65.7804 55.2286 60.5758 -179.479 -58.4699 -63.0417 56.9035 -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 = 0.0001|-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 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 0 221.98612199999997 AuxInfo=1/0/N:12,13,10,11,6,8,7,9,4,5,3,1,2/E:(1,2)(3,4)(5,7)(6,8)(9,10)(12,13)/CRV:6.1,8.1,12.4,13.4/rA:25P4P4OOOOOO1O1CCCCHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s2;s1;s2;s4;s5;s10;s11;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.102835 0.000000 1.652988 1.648223 0.000000 1.615611 3.369154 2.574205 0.000000 4.137989 1.609499 2.509036 4.808089 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AuxInfo=1/0/N:12,13,10,11,6,8,7,9,4,5,3,1,2/E:(1,2)(3,4)(5,7)(6,8)(9,10)(12,13)/CRV:6.1,8.1,12.4,13.4/rA:25P4P4OOOOOO1O1CCCCHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s2;s1;s2;s4;s5;s10;s11;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.196784 0.000000 1.697849 1.803329 0.000000 1.734545 3.228898 2.585655 0.000000 4.316587 1.690871 2.675737 4.573321 0.000000 1.719347 3.894456 2.767413 2.605013 5.273817 0.000000 3.460640 1.709795 2.683809 2.650675 2.705802 4.405230 0.000000 1.580529 4.479630 2.769232 2.864605 5.230787 2.794066 4.670550 0.000000 3.996255 1.572993 2.843807 4.054582 2.748540 4.026494 2.841711 5.441480 0.000000 2.811235 4.649640 4.029446 1.504454 6.054585 3.141505 3.889232 3.572462 5.266843 0.000000 4.630706 2.794176 3.195227 4.863757 1.504424 5.947645 3.162030 5.167359 4.147023 6.312817 0.000000 3.446455 5.695408 4.813981 2.508157 6.876507 4.102116 4.838403 3.536758 6.548595 1.528504 6.827124 0.000000 5.640066 3.589800 4.360776 5.440731 2.492302 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6.957077 3.854310 5.272823 2.812131 6.759243 2.188972 6.852795 1.103610 7.442037 2.560491 3.116911 7.638057 5.895053 1.790356 1.790560 0.000000 6.208820 4.561566 5.061998 6.043577 3.445360 7.689749 4.195532 6.559214 5.929579 7.301110 2.162645 7.559963 1.106661 8.150062 7.355995 2.536302 2.558146 8.560084 6.879513 7.720379 0.000000 5.350773 3.383293 4.265588 4.830534 2.803779 6.668493 2.624908 6.064055 4.682328 6.041892 2.180330 6.541701 1.102529 6.881400 5.927577 3.110893 2.542393 7.492716 5.937993 6.890953 1.795515 0.000000 6.450934 3.975525 5.039007 6.247511 2.714201 7.661120 3.889967 7.158462 5.008820 7.582131 2.176125 8.172441 1.103158 8.314988 7.518188 2.540557 3.113209 9.163932 7.636326 8.424269 1.789912 1.794742 0.000000 2.323458 4.524339 3.251763 3.528160 5.753602 0.991058 5.248475 2.981391 4.563318 4.019612 6.429294 4.813783 7.599338 3.435128 4.865635 6.914708 5.825914 5.496683 5.566931 4.386297 8.273773 7.388642 8.257863 0.000000 2.885579 2.281248 2.647131 1.721303 3.508581 3.822966 1.017387 4.097619 3.296094 2.879027 3.857685 3.850208 4.117769 3.590489 2.793467 4.900759 3.492572 4.746879 3.696826 4.336879 4.856706 3.373318 4.802720 4.736241 0.000000 0.9029481 0.3674293 0.3448776 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 29710 LenC2= 5474 LenP2D= 16915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.73D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1366.92953715489 -1366.76365643479 0.165880720097 -1367.33825713053 -0.574600695731 -1365.81812371056 1.520133419961 -1367.55593743179 -1.737813721223 -1367.66341967888 -0.107482247089 -1367.66979675173 -0.006377072858 -1367.67009801793 -0.000301266196 -1367.67019723656 -0.000099218627 -1367.67019938988 -0.000002153323 -1367.67019010737 0.000009282513 -1367.67019031289 -0.000000205520 -1367.67019042597 -0.000000113078 -1367.67019060091 -0.000000174947 -1367.67019062133 -0.000000020415 -1367.67019062228 -0.000000000954 -1367.67019062237 -0.000000000092 -1367.67019062238 -0.000000000001 -1367.67019062 18 1.364324780208e+03 -5.729455248260e+03 1.749173600832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37252442e-01 -7.77031526e-02 2.81123814e-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 15 15 8 8 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007745883 -0.063093758 0.039104236 -0.031920791 0.059819127 -0.022645938 -0.011497625 0.016486356 0.008868359 0.006534871 -0.014792740 -0.023664451 -0.019135166 -0.000672267 0.023863744 0.021533551 -0.001215825 0.034770104 -0.017879512 -0.004421928 -0.038763445 -0.002244464 0.129907169 -0.053704364 0.067534936 -0.110728973 0.025151227 0.007830617 -0.025694051 -0.006382454 -0.015237948 0.013094462 0.018412183 0.010824613 0.001562405 0.006195292 -0.007990264 0.000410690 -0.012235939 0.002524443 0.001030250 -0.004367640 0.003328143 -0.002470786 0.007075601 -0.001354328 0.005382797 -0.006143810 -0.001068851 -0.002014640 0.000375390 0.001211229 -0.006129510 -0.000491217 0.000511430 0.000225526 -0.005050393 -0.002535497 -0.000372739 -0.000182627 -0.002715727 0.005885010 0.002867702 0.001871885 0.001005002 0.002479142 -0.001513762 -0.002035270 0.003909612 0.000903773 -0.002270162 -0.001241478 -0.001769671 0.001103857 0.001801164 0.129907169 0.027293351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1367.73380156904 -1367.73387960396 -0.000078034916 -1367.73387158678 0.000008017180 -1367.73388137828 -0.000009791501 -1367.73377093267 0.000110445606 -1367.73377031328 0.000000619395 -1367.73377184104 -0.000001527767 -1367.73377219139 -0.000000350346 -1367.73377231295 -0.000000121561 -1367.73377231688 -0.000000003931 -1367.73377231728 -0.000000000402 -1367.73377231731 -0.000000000030 -1367.73377231731 0.000000000007 -1367.73377231732 -0.000000000012 -1367.73377232 14 1.362512063753e+03 -5.613869578343e+03 1.692599389294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 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 -76.560251 -76.541070 -18.837710 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6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74226 1.22732 0.95378 1.02794 1.05562 0.17491 1.82839 1.83083 1.82863 0.16588 0.16470 0.16603 0.53711 0.57393 0.53810 0.26055 0.16597 0.29629 0.74228 1.22728 0.95429 1.02755 1.05072 0.21353 1.82761 1.82909 1.83087 0.16622 0.16557 0.16476 0.52648 0.54714 0.57403 0.29237 0.24623 0.18391 1.13246 0.85940 0.92884 0.98588 0.98987 1.15281 1.25741 0.38712 0.51510 0.55941 1.13238 0.85952 0.92694 0.94954 1.09734 1.13817 1.17853 0.44518 0.44635 0.46583 1.13246 0.85933 0.94388 0.95008 1.09124 1.13292 1.17062 0.39941 0.39165 0.43081 1.13237 0.85949 0.94019 0.95098 1.21265 1.14780 1.07521 0.48745 0.48235 0.36676 1.13237 0.85946 0.93719 0.96412 1.12131 1.27601 1.03762 0.41293 0.54708 0.40222 1.13277 0.85897 0.97349 1.00215 1.16159 0.97640 1.16368 0.46602 0.35087 0.47837 1.13277 0.85896 0.97688 0.99853 1.18281 1.07711 1.04067 0.48201 0.41373 0.38678 1.17450 0.81422 0.75400 0.60224 0.74012 0.90012 0.91232 0.08845 0.12592 0.11522 1.17449 0.81419 0.75557 0.60312 0.95836 0.80259 0.79599 0.15043 0.10398 0.07995 1.17422 0.81443 0.72754 0.67677 0.91987 0.90851 0.89595 0.19332 0.17106 0.15753 1.17422 0.81442 0.72831 0.67527 0.91752 0.91983 0.88485 0.19278 0.19280 0.14603 0.51157 0.23882 0.51387 0.25120 0.51361 0.24901 0.51264 0.25644 0.50529 0.27200 0.50791 0.25811 0.50632 0.23952 0.50598 0.28180 0.50629 0.23481 0.50791 0.25622 0.46487 0.12757 0.43885 0.10964 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 P P O O O O O O O C C C C H H H H H H H H H H H H 1.461763 1.430088 -0.768297 -0.639770 -0.502396 -0.655242 -0.690316 -0.564310 -0.550242 -0.227124 -0.238686 -0.639196 -0.646027 0.249613 0.234938 0.237378 0.230920 0.222716 0.233981 0.254158 0.212216 0.258900 0.235871 0.407556 0.451507 0.00000 1.25718160e+00 3.21695177e-01 -1.39786192e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1954 0.8177 -3.5530 4.8480 -79.7726 -102.6268 -97.6511 -14.4219 10.3478 10.3991 13.5775 -9.2766 -4.3009 -14.4219 10.3478 10.3991 57.0851 64.4155 -271.7704 12.4271 29.9149 -95.3340 71.2959 58.9220 -113.1335 -1.8958 -2758.5774 -735.0185 -1416.2165 -92.7376 233.1856 -70.2391 117.2556 362.0625 212.3307 -611.1946 -701.0128 -416.0270 73.1811 56.9499 -12.5623 0 -1367.7337723 2.713E-9 8.634E-5 10.0945647,-6.8969401,-3.1976246,-10.7223115,7.6933608,7.7314393 C01 [X(C4H12O7P2)] 1.2571816 0.3216952 -1.3978619 @ 0.000220551 0.000231285 -0.000092430 0.000104449 0.000113112 0.000383045 -0.000253403 -0.000112708 -0.000000687 -0.000099669 -0.000097613 0.000096602 0.000041631 0.000012043 0.000092584 0.000056554 0.000010654 -0.000036207 0.000016101 -0.000076984 -0.000273803 -0.000064288 -0.000133353 0.000050269 -0.000015836 0.000066922 -0.000127395 0.000092640 -0.000001869 -0.000051389 -0.000045003 0.000007653 -0.000087895 -0.000013271 0.000015879 0.000014185 -0.000014619 -0.000021456 -0.000005283 -0.000012831 0.000012561 0.000002694 -0.000003824 0.000021325 -0.000017491 -0.000007880 -0.000020646 0.000003872 -0.000002370 -0.000002568 0.000014026 0.000007533 -0.000008925 0.000005810 -0.000004973 -0.000001515 -0.000000155 0.000001193 0.000010576 -0.000009543 0.000007043 0.000002851 -0.000004162 0.000008772 -0.000000279 0.000004062 -0.000004231 0.000005508 0.000000500 -0.000050449 -0.000022447 0.000036609 0.000036178 -0.000010005 0.000002180 221.98612199999997 AuxInfo=1/0/N:12,13,10,11,6,8,7,9,4,5,3,1,2/E:(1,2)(3,4)(5,7)(6,8)(9,10)(12,13)/CRV:6.1,8.1,12.4,13.4/rA:25P4P4OOOOOO1O1CCCCHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s2;s1;s2;s4;s5;s10;s11;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000117947 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C4H12O7P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.98612199999997 0 1 AuxInfo=1/0/N:12,13,10,11,6,8,7,9,4,5,3,1,2/E:(1,2)(3,4)(5,7)(6,8)(9,10)(12,13)/CRV:6.1,8.1,12.4,13.4/rA:25P4P4OOOOOO1O1CCCCHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s2;s1;s2;s4;s5;s10;s11;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10840.inp" -scrdir="/scratch/" chk=000117947-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 000117947 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 31 31 16 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 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 (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| 0.000310 0.000095 0.079162 0.034197 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.058862e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.0243641384 170 384 170 61 61 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 25 25 25 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 0 221.98612199999997 AuxInfo=1/0/N:12,13,10,11,6,8,7,9,4,5,3,1,2/E:(1,2)(3,4)(5,7)(6,8)(9,10)(12,13)/CRV:6.1,8.1,12.4,13.4/rA:25P4P4OOOOOO1O1CCCCHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s2;s1;s2;s4;s5;s10;s11;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.196784 0.000000 1.697849 1.803329 0.000000 1.734545 3.228897 2.585655 0.000000 4.316586 1.690870 2.675736 4.573321 0.000000 1.719347 3.894455 2.767413 2.605013 5.273816 0.000000 3.460640 1.709795 2.683809 2.650675 2.705802 4.405230 0.000000 1.580529 4.479630 2.769232 2.864606 5.230787 2.794066 4.670550 0.000000 3.996255 1.572993 2.843807 4.054582 2.748540 4.026494 2.841711 5.441480 0.000000 2.811234 4.649639 4.029446 1.504454 6.054584 3.141504 3.889233 3.572462 5.266843 0.000000 4.630705 2.794175 3.195227 4.863757 1.504425 5.947646 3.162029 5.167359 4.147023 6.312817 0.000000 3.446455 5.695408 4.813981 2.508157 6.876506 4.102116 4.838404 3.536757 6.548595 1.528504 6.827124 0.000000 5.640065 3.589800 4.360777 5.440731 2.492303 6.988409 3.328013 6.229928 4.882614 6.762879 1.527226 7.230913 0.000000 2.936927 5.004392 4.294239 2.119240 6.520342 2.641579 4.544952 3.744550 5.349809 1.104274 6.950897 2.206261 7.544147 0.000000 3.656511 4.796070 4.579631 2.052992 6.231945 3.927636 3.764490 4.574428 5.321775 1.102145 6.541029 2.197306 6.775491 1.796957 0.000000 5.298217 3.573302 3.809683 5.781004 2.046630 6.565411 4.214847 5.674038 4.751296 7.249874 1.102113 7.720644 2.196995 7.828887 7.553791 0.000000 3.863877 2.872024 2.678557 4.191386 2.141600 5.350298 3.066025 4.197863 4.377531 5.603428 1.105260 5.958058 2.203029 6.266764 5.956971 1.797571 0.000000 4.435005 6.670397 5.854768 3.456729 7.918090 4.825933 5.752427 4.500509 7.412007 2.161952 7.900766 1.105983 8.238960 2.552489 2.543273 8.812243 7.048835 0.000000 3.827139 5.682121 4.932936 2.756913 6.680399 4.815827 4.609663 3.848953 6.723452 2.181764 6.434257 1.103016 6.660908 3.118600 2.539690 7.353560 5.564288 1.790385 0.000000 3.154947 5.868754 4.677390 2.813807 6.957077 3.854310 5.272823 2.812131 6.759243 2.188972 6.852795 1.103609 7.442038 2.560491 3.116911 7.638057 5.895054 1.790356 1.790560 0.000000 6.208819 4.561565 5.061997 6.043576 3.445361 7.689749 4.195532 6.559214 5.929578 7.301110 2.162645 7.559963 1.106661 8.150062 7.355995 2.536301 2.558146 8.560084 6.879513 7.720379 0.000000 5.350773 3.383293 4.265589 4.830534 2.803780 6.668493 2.624908 6.064055 4.682328 6.041893 2.180330 6.541701 1.102530 6.881400 5.927577 3.110893 2.542394 7.492716 5.937993 6.890954 1.795516 0.000000 6.450934 3.975525 5.039007 6.247511 2.714202 7.661120 3.889967 7.158462 5.008820 7.582131 2.176125 8.172441 1.103157 8.314988 7.518188 2.540557 3.113209 9.163932 7.636326 8.424269 1.789912 1.794742 0.000000 2.323459 4.524339 3.251763 3.528161 5.753602 0.991059 5.248475 2.981391 4.563319 4.019611 6.429294 4.813782 7.599339 3.435128 4.865635 6.914709 5.825915 5.496683 5.566932 4.386298 8.273773 7.388643 8.257864 0.000000 2.885579 2.281248 2.647131 1.721303 3.508581 3.822965 1.017388 4.097619 3.296094 2.879026 3.857685 3.850208 4.117770 3.590489 2.793467 4.900760 3.492572 4.746878 3.696826 4.336879 4.856706 3.373318 4.802720 4.736242 0.000000 C4H12O7P2 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 0 221.98612199999997 AuxInfo=1/0/N:12,13,10,11,6,8,7,9,4,5,3,1,2/E:(1,2)(3,4)(5,7)(6,8)(9,10)(12,13)/CRV:6.1,8.1,12.4,13.4/rA:25P4P4OOOOOO1O1CCCCHHHHHHHHHHHH/rB:;s1s2;s1;s2;s1;s2;s1;s2;s4;s5;s10;s11;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9029482 0.3674293 0.3448776 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= 6105 NPrTT= 29710 LenC2= 5474 LenP2D= 16915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.73D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1366.95708315917 -1367.10860565934 -0.151522500171 -1366.81428246485 0.294323194496 -1366.50665938685 0.307623077996 -1367.72854654319 -1.221887156345 -1367.72272434983 0.005822193365 -1367.73346387719 -0.010739527355 -1367.73375216792 -0.000288290737 -1367.73388990235 -0.000137734428 -1367.73389720463 -0.000007302278 -1367.73377112622 0.000126078412 -1367.73376861864 0.000002507581 -1367.73377211297 -0.000003494331 -1367.73377201462 0.000000098351 -1367.73377220123 -0.000000186618 -1367.73377220617 -0.000000004939 -1367.73377220641 -0.000000000232 -1367.73377220656 -0.000000000151 -1367.73377220655 0.000000000005 -1367.73377221 19 1.362512116825e+03 -5.613869845235e+03 1.692599592065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147940. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.52D-15 1.28D-09 XBig12= 1.62D+02 3.80D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.52D-15 1.28D-09 XBig12= 7.36D+01 2.05D+00. 75 vectors produced by pass 2 Test12= 8.52D-15 1.28D-09 XBig12= 2.11D-01 8.62D-02. 75 vectors produced by pass 3 Test12= 8.52D-15 1.28D-09 XBig12= 1.29D-04 1.20D-03. 51 vectors produced by pass 4 Test12= 8.52D-15 1.28D-09 XBig12= 9.46D-09 1.09D-05. 9 vectors produced by pass 5 Test12= 8.52D-15 1.28D-09 XBig12= 9.51D-13 1.38D-07. 2 vectors produced by pass 6 Test12= 8.52D-15 1.28D-09 XBig12= 3.23D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 362 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.138 -1.268 109.524 0.795 5.224 103.574 205.019 4.741 202.818 10.866 28.578 210.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT966.100S Tue Oct 3 15:30:08 2017 -76.56024 -76.54107 -18.83771 -18.82872 -18.82431 -18.81257 -18.80181 -18.78351 -18.76792 -9.98943 -9.96990 -9.91352 -9.89592 -6.52786 -6.50902 -4.74443 -4.74420 -4.74365 -4.72591 -4.72520 -4.72466 -1.02412 -0.99380 -0.96841 -0.94682 -0.94484 -0.91399 -0.90167 -0.72101 -0.70334 -0.63756 -0.60527 -0.58354 -0.56328 -0.52341 -0.49116 -0.48036 -0.46156 -0.43644 -0.43276 -0.41100 -0.40148 -0.38794 -0.38078 -0.37884 -0.36911 -0.35706 -0.35153 -0.34447 -0.33511 -0.33320 -0.31894 -0.31427 -0.30272 -0.29931 -0.29296 -0.28734 -0.27471 -0.27162 -0.26301 -0.25445 -0.11172 -0.06243 -0.03301 -0.01548 0.00193 0.02848 0.03602 0.06326 0.07182 0.07907 0.08469 0.09132 0.09674 0.10561 0.11828 0.13494 0.14512 0.15347 0.15814 0.16286 0.16922 0.17859 0.18181 0.19402 0.23975 0.24577 0.25205 0.26069 0.26813 0.27077 0.28113 0.29314 0.30060 0.31690 0.34996 0.37952 0.38407 0.40297 0.40994 0.41379 0.43152 0.47492 0.50524 0.53302 0.54188 0.57938 0.60336 0.61435 0.61924 0.64578 0.65414 0.68964 0.70418 0.71000 0.74926 0.75686 0.76714 0.79733 0.80812 0.81974 0.84429 0.84911 0.85610 0.87130 0.89831 0.91776 0.93682 0.94296 1.00138 1.00393 1.02245 1.02877 1.05823 1.07116 1.07662 1.09350 1.10508 1.13032 1.15234 1.22057 1.23223 1.31663 1.42105 1.46572 1.50255 1.52557 1.66829 1.74701 4.54931 4.56958 4.61658 4.62651 4.66600 4.69015 6.07490 6.17198 22.44286 22.46400 22.58827 22.61137 41.35498 41.37970 41.41794 41.43727 41.46187 41.49550 41.54156 166.40545 166.52029 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 P P O O O O O O O C C C C H H H H H H H H H H H H 1.461895 1.429980 -0.768271 -0.639800 -0.502405 -0.655172 -0.690330 -0.564421 -0.550174 -0.227117 -0.238642 -0.639287 -0.646044 0.249604 0.234932 0.237387 0.230897 0.222749 0.233999 0.254163 0.212232 0.258892 0.235886 0.407536 0.451513 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P P O O O O O O O C C C C 1.461895 1.429980 -0.768271 -0.639800 -0.502405 -0.247636 -0.238817 -0.564421 -0.550174 0.257419 0.229642 0.071623 0.060966 0.00000 1.41255938e+00 1.27565596e+00 1.23433556e-01 1.37138430e+02 -1.26758274e+00 1.09523578e+02 7.95256738e-01 5.22425789e+00 1.03573929e+02 -12.7686 -8.3447 -3.2415 -0.0016 -0.0011 -0.0011 16.9153 23.9948 39.1066 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 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 16.6168 23.9408 39.0541 53.0750 71.9154 89.9284 124.9122 144.9871 169.6919 184.5155 200.6549 211.4978 240.1298 248.7686 275.1595 283.4419 304.0589 317.9583 347.6677 361.7036 388.4857 394.3399 436.5485 467.8670 515.8712 609.2755 644.8232 690.1766 725.1683 747.8441 794.8343 801.1521 804.2200 858.8102 878.1041 1004.3821 1007.5031 1011.6550 1074.4429 1091.9163 1096.7358 1098.0348 1143.8425 1148.5831 1239.0087 1258.2239 1263.0338 1345.6735 1348.0224 1390.6991 1399.9571 1457.3383 1462.1899 1472.4852 1474.8414 1485.8086 1489.9785 2991.4947 2993.1950 3022.0774 3029.8284 3087.9031 3088.1188 3090.9401 3092.7925 3117.6721 3119.2185 3127.6205 3597.4695 4.9708 3.4068 3.3385 4.3018 3.5935 4.4553 3.0872 3.7239 3.5050 6.5780 2.6286 2.7170 1.5100 1.4120 3.0320 2.3931 8.8395 5.9179 4.4019 6.1945 5.8509 6.0555 4.5345 4.6969 8.6759 7.6052 6.8651 2.4445 1.8864 6.7118 8.9813 1.1160 1.1679 3.4782 4.1440 2.6230 1.5266 2.1343 7.4299 6.0113 2.6589 2.3837 1.5141 1.5403 1.1403 1.1288 1.1163 1.2234 1.2190 1.2286 1.2199 1.0399 1.0402 1.0761 1.0694 1.0644 1.0559 1.0368 1.0365 1.0609 1.0601 1.1011 1.0967 1.1041 1.1011 1.1057 1.1044 1.0672 1.0665 0.0008 0.0012 0.0030 0.0071 0.0109 0.0212 0.0284 0.0461 0.0595 0.1320 0.0624 0.0716 0.0513 0.0515 0.1353 0.1133 0.4815 0.3525 0.3135 0.4775 0.5203 0.5548 0.5092 0.6058 1.3603 1.6634 1.6818 0.6861 0.5845 2.2116 3.3430 0.4220 0.4450 1.5115 1.8826 1.5590 0.9130 1.2870 5.0536 4.2228 1.8843 1.6933 1.1672 1.1972 1.0314 1.0529 1.0492 1.3053 1.3051 1.4000 1.4086 1.3013 1.3103 1.3746 1.3706 1.3845 1.3812 5.4666 5.4715 5.7087 5.7335 6.1859 6.1621 6.2152 6.2056 6.3319 6.3310 6.1509 8.1320 2.9120 2.3113 0.4441 3.6585 1.2366 1.7875 0.6549 1.4682 7.5069 5.7156 2.6235 6.8892 3.5504 1.5605 46.1095 25.5223 5.2082 54.8607 113.9466 15.1798 17.4003 9.1315 30.7295 45.0947 11.0298 43.3737 146.0006 16.8589 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