Gaussian 09 GINC-KIMIK2076 CBGUSER 000208843 EM64L-G09RevD.01 12-Nov-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 423.91013999999984 0 1 AuxInfo=1/0/N:10,11,7,9,14,13,8,15,12,2,1,6,4,3,5/E:(1,2)(5,6)(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,15.1/rA:24IIOOO1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s9;s3s5s8;s1s11;s2s10;s4s13s14;s7;s7;s8;s10;s11;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29255.inp" -scrdir="/scratch/" chk=000208843.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 000208843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 127 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 0 2 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 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 13 14 13 14 12 23 15 24 12 8 21 22 8 9 16 17 12 18 10 11 14 19 13 20 15 15 2.0959 2.0957 1.3689 0.9966 1.3564 1.0126 1.2072 1.4798 1.0148 1.0175 1.5467 1.5007 1.113 1.1095 1.5306 1.1272 1.409 1.4014 1.3871 1.0973 1.3933 1.0932 1.4056 1.41 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 15 8 8 21 8 8 8 9 9 16 6 6 6 7 7 12 7 7 10 9 9 14 9 9 13 3 3 5 1 1 11 2 2 10 4 4 13 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 24 21 22 22 9 16 17 16 17 17 7 12 18 12 18 18 10 11 11 14 19 19 13 20 20 5 8 8 11 15 15 10 15 15 13 14 14 113.0305 112.2576 111.3059 111.8734 108.3183 111.5569 109.9434 109.4186 110.3488 110.4363 104.9291 114.7741 105.8214 108.4537 108.7863 109.9512 108.8548 119.9239 120.3189 119.7567 120.2 119.5498 120.2494 120.1964 119.8517 119.9519 120.9473 109.5607 129.4709 119.6292 120.2986 120.0722 120.0249 119.8946 120.0804 124.3038 116.0023 119.694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 23 23 24 24 21 21 21 22 22 22 9 9 9 16 16 16 17 17 17 8 8 16 16 17 17 6 6 7 7 18 18 7 7 11 11 7 7 10 10 9 9 19 19 9 9 20 20 1 1 11 11 2 2 10 10 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 5 8 13 14 7 12 18 7 12 18 6 12 18 6 12 18 6 12 18 10 11 10 11 10 11 3 5 3 5 3 5 14 19 14 19 13 20 13 20 2 15 2 15 1 15 1 15 4 14 4 14 4 13 4 13 1.9198 -179.5993 -0.2494 179.7857 68.8872 -171.1506 -54.4925 -52.4512 67.511 -175.8309 -174.1687 67.5266 -51.5928 63.0738 -55.2309 -174.3504 -51.6662 -169.9709 70.9096 -90.9454 88.7698 31.5799 -148.7048 147.1377 -33.147 113.0754 -68.6124 -123.1145 55.1977 -3.3114 175.0008 179.8614 0.1786 0.1445 -179.5383 -179.9329 0.0511 -0.2172 179.7668 -179.9036 -0.0191 -0.2231 179.6614 -179.8904 0.1643 0.1256 -179.8197 0.0532 -179.9831 179.9982 -0.0381 -0.1831 179.8503 179.9323 -0.0344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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= 5671 NPrTT= 28278 LenC2= 5351 LenP2D= 18337. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 170 RedAO= T EigKep= 5.10D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00235 0.00326 0.00409 0.01008 0.01523 0.01852 0.02007 0.02043 0.02077 0.02093 0.02109 0.02131 0.02141 0.02254 0.02315 0.03955 0.04192 0.04724 0.04831 0.05286 0.06178 0.09177 0.12868 0.13495 0.14157 0.14398 0.15203 0.15727 0.15952 0.16028 0.16252 0.17603 0.18363 0.20045 0.21686 0.22970 0.23708 0.23947 0.24596 0.24926 0.24987 0.25442 0.26200 0.27841 0.28730 0.31711 0.32256 0.32548 0.32756 0.34001 0.34388 0.35204 0.36834 0.41303 0.42112 0.44934 0.45066 0.45293 0.45408 0.45908 0.46533 0.48337 0.51399 0.53265 0.67978 RFO step: Lambda=-3.00557477D-08. 1 2 3 0.00156145 0.00000155 0.00000000 0.00000124 0.00000043 0.00000043 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4.08592 4.04658 2.62793 1.88423 2.62161 1.88239 2.36642 2.76971 1.93003 1.93422 2.98682 2.87002 2.09011 2.09116 2.88789 2.08450 2.68135 2.67739 2.65892 2.06870 2.65838 2.06803 2.68744 2.68469 1.91513 1.93406 2.01909 2.00001 1.99918 1.99336 1.87014 1.85593 1.93241 1.92888 1.87779 1.99133 1.86904 1.90924 1.89868 1.90198 1.89109 2.10831 2.10654 2.06773 2.11102 2.08697 2.08519 2.09816 2.09217 2.09284 2.14463 1.96399 2.17438 2.08379 2.07164 2.12774 2.09089 2.07795 2.11433 2.16988 2.06592 2.04738 -0.01683 3.10456 -0.00245 -3.14013 1.19086 -2.99034 -0.94448 -1.19395 0.90803 2.95389 -3.13459 1.06326 -0.99528 1.00174 -1.08359 3.14105 -1.00254 -3.08787 1.13677 -1.62192 1.48156 0.49078 -2.68892 2.56968 -0.61002 2.22064 -0.94156 -1.90253 1.21846 0.16289 -2.99931 3.10017 -0.04445 -0.00415 3.13442 -3.10119 0.04671 0.00316 -3.13213 3.13853 0.00134 -0.00004 -3.13723 -3.13479 0.00063 0.00050 3.13591 -0.00566 3.13205 -3.14112 -0.00340 0.00315 -3.13481 3.14037 0.00241 0.00001 0.00000 0.00005 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00014 0.00000 0.00000 -0.00002 0.00002 0.00008 0.00006 0.00006 0.00003 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00011 0.00002 -0.00029 -0.00032 -0.00024 0.00008 -0.00004 0.00001 0.00000 -0.00004 -0.00001 -0.00004 0.00007 0.00010 -0.00012 0.00000 -0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00007 -0.00012 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00008 -0.00024 0.00005 0.00003 -0.00143 -0.00155 -0.00148 -0.00031 -0.00043 -0.00036 -0.00044 -0.00042 -0.00034 -0.00046 -0.00044 -0.00035 -0.00043 -0.00041 -0.00033 0.00082 0.00084 0.00081 0.00084 0.00077 0.00080 0.00135 0.00118 0.00127 0.00111 0.00120 0.00104 0.00004 -0.00003 0.00001 -0.00005 -0.00005 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00008 0.00008 0.00008 0.00003 0.00005 0.00000 -0.00007 -0.00005 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00006 0.00000 0.00016 -0.00004 0.00007 -0.00003 -0.00001 -0.00004 0.00005 0.00005 0.00016 -0.00008 0.00001 0.00002 -0.00020 -0.00001 0.00003 0.00003 0.00002 0.00000 0.00005 0.00000 0.00001 0.00004 -0.00003 0.00011 0.00004 0.00008 0.00000 0.00025 -0.00015 -0.00024 0.00003 0.00005 0.00004 -0.00016 0.00004 0.00027 0.00004 -0.00011 -0.00008 -0.00004 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00008 -0.00016 0.00007 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00034 -0.00019 0.00003 -0.00001 -0.00165 -0.00167 -0.00160 -0.00180 -0.00182 -0.00176 -0.00081 -0.00078 -0.00064 -0.00091 -0.00088 -0.00074 -0.00077 -0.00074 -0.00060 0.00016 -0.00009 0.00017 -0.00008 0.00028 0.00002 0.00192 0.00137 0.00177 0.00123 0.00162 0.00108 -0.00014 -0.00014 0.00011 0.00011 0.00020 0.00005 -0.00005 -0.00020 -0.00012 -0.00006 -0.00011 -0.00006 -0.00004 -0.00005 0.00010 0.00009 0.00006 0.00009 0.00007 0.00010 0.00004 0.00001 -0.00002 -0.00004 0.00003 -0.00002 0.00003 -0.00003 0.00007 -0.00004 0.00001 0.00004 0.00011 0.00011 0.00019 -0.00008 0.00001 0.00003 -0.00017 -0.00003 0.00005 0.00000 0.00000 0.00001 0.00006 0.00001 0.00001 0.00005 0.00008 0.00013 -0.00025 -0.00024 -0.00024 0.00033 -0.00019 -0.00023 0.00003 0.00001 0.00003 -0.00020 0.00011 0.00037 -0.00008 -0.00010 -0.00010 -0.00006 0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00014 -0.00010 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00026 -0.00043 0.00008 0.00003 -0.00307 -0.00322 -0.00308 -0.00211 -0.00225 -0.00212 -0.00125 -0.00120 -0.00098 -0.00136 -0.00132 -0.00110 -0.00120 -0.00116 -0.00093 0.00098 0.00075 0.00099 0.00076 0.00105 0.00082 0.00326 0.00256 0.00305 0.00234 0.00282 0.00211 -0.00010 -0.00017 0.00012 0.00006 0.00014 0.00003 -0.00009 -0.00020 -0.00011 -0.00005 -0.00004 0.00002 0.00004 -0.00003 0.00015 0.00009 -0.00001 0.00004 0.00005 0.00010 0.00004 -0.00001 -0.00001 -0.00006 4.08594 4.04656 2.62796 1.88420 2.62167 1.88235 2.36643 2.76975 1.93015 1.93433 2.98701 2.86994 2.09012 2.09119 2.88772 2.08447 2.68140 2.67739 2.65892 2.06871 2.65844 2.06803 2.68745 2.68474 1.91521 1.93419 2.01884 1.99977 1.99894 1.99369 1.86995 1.85569 1.93244 1.92889 1.87783 1.99114 1.86915 1.90961 1.89860 1.90188 1.89099 2.10824 2.10661 2.06772 2.11102 2.08696 2.08520 2.09818 2.09215 2.09284 2.14476 1.96389 2.17432 2.08380 2.07166 2.12772 2.09089 2.07795 2.11434 2.16989 2.06590 2.04739 -0.01657 3.10412 -0.00237 -3.14010 1.18779 -2.99356 -0.94756 -1.19606 0.90577 2.95177 -3.13584 1.06206 -0.99626 1.00038 -1.08491 3.13995 -1.00374 -3.08903 1.13584 -1.62094 1.48231 0.49177 -2.68817 2.57073 -0.60921 2.22391 -0.93900 -1.89948 1.22079 0.16571 -2.99719 3.10007 -0.04462 -0.00402 3.13448 -3.10105 0.04673 0.00308 -3.13233 3.13843 0.00129 -0.00008 -3.13721 -3.13475 0.00060 0.00065 3.13600 -0.00568 3.13209 -3.14107 -0.00330 0.00319 -3.13482 3.14035 0.00235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.008181 0.001561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.737108e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 13 14 13 14 12 23 15 24 12 8 21 22 8 9 16 17 12 18 10 11 14 19 13 20 15 15 2.1622 2.1414 1.3906 0.9971 1.3873 0.9961 1.2523 1.4657 1.0213 1.0235 1.5806 1.5187 1.106 1.1066 1.5282 1.1031 1.4189 1.4168 1.407 1.0947 1.4068 1.0944 1.4221 1.4207 -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 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 12 15 8 8 21 8 8 8 9 9 16 6 6 6 7 7 12 7 7 10 9 9 14 9 9 13 3 3 5 1 1 11 2 2 10 4 4 13 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 24 21 22 22 9 16 17 16 17 17 7 12 18 12 18 18 10 11 11 14 19 19 13 20 20 5 8 8 11 15 15 10 15 15 13 14 14 109.7288 110.8134 115.6856 114.5921 114.5447 114.211 107.1514 106.3367 110.7188 110.5167 107.5897 114.0949 107.0884 109.3912 108.7864 108.9755 108.3513 120.7971 120.6959 118.472 120.9525 119.5747 119.4727 120.2157 119.8726 119.9107 122.878 112.5284 124.5826 119.3925 118.6961 121.9105 119.7994 119.0578 121.1423 124.3247 118.3684 117.3065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 23 23 24 24 21 21 21 22 22 22 9 9 9 16 16 16 17 17 17 8 8 16 16 17 17 6 6 7 7 18 18 7 7 11 11 7 7 10 10 9 9 19 19 9 9 20 20 1 1 11 11 2 2 10 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 12 12 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 5 8 13 14 7 12 18 7 12 18 6 12 18 6 12 18 6 12 18 10 11 10 11 10 11 3 5 3 5 3 5 14 19 14 19 13 20 13 20 2 15 2 15 1 15 1 15 4 14 4 14 4 13 4 -0.9645 177.878 -0.1405 -179.9164 68.2314 -171.3341 -54.1147 -68.4084 52.0261 169.2454 -179.5987 60.9205 -57.0252 57.3954 -62.0854 179.9689 -57.4412 -176.922 65.1323 -92.9294 84.8871 28.1196 -154.0639 147.2317 -34.9518 127.2334 -53.9473 -109.0069 69.8123 9.333 -171.8478 177.6265 -2.5467 -0.2376 179.5892 -177.6852 2.6761 0.1812 -179.4576 179.8246 0.0769 -0.0023 -179.75 -179.6101 0.036 0.0285 179.6746 -0.3245 179.4535 -179.973 -0.195 0.1802 -179.6115 179.9297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 423.91013999999984 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4.389687 5.212407 2.871552 2.462859 2.473135 5.197909 1.422130 1.420678 0.000000 6.520126 5.570292 3.893925 6.252558 2.876695 2.767427 1.106039 2.180030 2.172205 2.698681 3.428636 2.744640 4.597225 4.090077 4.899710 0.000000 5.614389 6.481235 4.313370 6.274292 4.106622 2.754913 1.106595 2.169482 2.170071 3.408380 2.721148 3.460126 4.102183 4.590863 4.901790 1.785390 0.000000 5.717598 6.709927 2.427343 6.402779 3.314351 2.106778 2.201987 1.103071 2.828102 3.873114 3.169447 2.147941 4.349304 4.888673 5.116675 3.089007 2.519700 0.000000 6.058181 3.142992 3.697642 4.577161 3.081205 4.673682 2.759859 3.573040 2.178293 1.094707 3.430806 3.148060 3.896059 2.166525 3.448022 2.484636 3.728055 4.220628 0.000000 3.155416 6.053910 4.514069 4.651116 5.417016 4.571495 2.760846 3.449692 2.179330 3.432795 1.094352 4.421592 2.170687 3.912585 3.458326 3.765523 2.535476 3.004702 4.341671 0.000000 7.641294 8.354693 4.291786 8.432723 3.913135 1.021330 2.909440 2.118710 4.303260 5.356621 4.905751 3.346120 6.278081 6.638754 7.065782 3.225422 2.698861 2.445567 5.373272 4.549295 0.000000 8.295702 7.685813 3.866513 8.406689 2.633786 1.023544 2.897492 2.108184 4.293162 4.940614 5.305416 2.608778 6.589846 6.304767 7.053766 2.698657 3.210244 2.991577 4.618760 5.297328 1.720250 0.000000 7.021372 5.434157 0.997091 6.190613 2.409731 4.221855 4.193581 3.296996 4.114744 3.959863 4.840301 1.965760 5.341947 4.566885 5.245759 4.491037 5.161759 3.415793 3.869908 5.368240 5.123552 4.454795 0.000000 2.674077 4.181148 6.502482 0.996120 7.681879 8.415828 6.231897 6.978797 4.731845 4.434444 3.952949 6.994120 2.554774 3.255132 1.974562 6.824966 6.603197 6.692893 5.387164 4.667463 8.768363 8.920120 6.769093 0.000000 0.2273034 0.1770001 0.1054790 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 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 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 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= 5671 NPrTT= 28278 LenC2= 5350 LenP2D= 18259. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 170 RedAO= T EigKep= 5.67D-04 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -650.554669369773 -650.532705148811 0.021964220962 -650.770001755892 -0.237296607081 -650.728415193054 0.041586562839 -650.826091041702 -0.097675848648 -650.831547181180 -0.005456139478 -650.832070756984 -0.000523575804 -650.832137298283 -0.000066541299 -650.832144100788 -0.000006802505 -650.832144821233 -0.000000720445 -650.832144847539 -0.000000026306 -650.832144872884 -0.000000025345 -650.832144873283 -0.000000000399 -650.832144873625 -0.000000000342 -650.832144873651 -0.000000000027 -650.832144873674 -0.000000000023 -650.832144874 16 6.325810693713e+02 -3.333807830110e+03 1.139266460086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247738. IVT= 107338 IEndB= 107338 NGot= 402653184 MDV= 296905467 LenX= 296905467 LenY= 296876126 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. 2.99482765e-02 1.31421586e+00 7.52863564e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 53 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.012768732 0.011427564 -0.006304247 0.003903951 -0.012877068 0.000826681 0.007074107 0.003207951 -0.028940048 0.035610432 0.002851285 -0.012943036 -0.023241532 -0.044904022 0.048563726 0.004312740 0.000068608 -0.001194609 -0.002161406 0.004552261 0.012748532 -0.006331479 0.005273317 -0.005176255 -0.002438088 -0.000680235 0.007285950 -0.011744726 -0.002883800 0.004007570 -0.005173007 0.008975225 -0.000462170 0.020769543 0.040906563 -0.035480021 -0.006126286 -0.003910208 0.002067829 -0.000611815 0.002175200 -0.000856239 -0.002743504 -0.002650374 0.001464231 -0.001354730 -0.000038552 -0.005161510 -0.000875219 0.000597343 -0.004210321 -0.006238407 -0.009237742 0.011030909 0.001488562 0.001488280 0.000217847 -0.000553404 0.000863975 0.000819367 -0.000946603 0.012924331 -0.002984830 -0.005852808 -0.009016768 0.005845281 -0.000953372 0.000364322 0.004175905 -0.008581681 -0.009477459 0.004659460 0.048563726 0.013268885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -650.844405823604 -650.844421436165 -0.000015612561 -650.844421004884 0.000000431281 -650.844421574673 -0.000000569788 -650.844421588765 -0.000000014092 -650.844421597127 -0.000000008363 -650.844421597760 -0.000000000633 -650.844421597838 -0.000000000078 -650.844421597830 0.000000000008 -650.844421598 9 6.319491474983e+02 -3.312916304399e+03 1.129193777964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247738. IVT= 107338 IEndB= 107338 NGot= 402653184 MDV= 296905467 LenX= 296905467 LenY= 296876126 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822095 -18.812189 -18.776677 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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 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 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.03849 0.96731 0.91744 0.89753 1.01395 0.61345 0.59896 0.77586 0.02031 0.01602 0.02450 1.03594 0.95965 1.06006 0.70884 1.05604 0.80455 0.31654 0.83691 0.03449 0.01263 0.03281 1.13238 0.85933 0.95725 0.88821 1.23304 1.11796 1.09066 0.47785 0.33099 0.31272 1.13231 0.85940 0.95030 0.90131 1.02289 1.17809 1.25534 0.25323 0.37262 0.46378 1.13254 0.85915 0.97668 0.85298 1.03722 1.14985 1.18772 0.35219 0.29624 0.39758 1.15922 0.83128 0.82509 0.75932 0.98038 0.95530 1.16422 0.27049 0.15475 0.47472 1.17430 0.81410 0.72341 0.69984 0.85701 0.93288 0.87776 0.10431 0.26528 0.15486 1.17438 0.81412 0.73709 0.57242 0.81679 0.86795 0.90488 0.02932 0.14350 0.12064 1.17438 0.81401 0.75608 0.38251 0.88439 0.89933 0.80332 -0.09988 -0.27682 0.12693 1.17438 0.81397 0.75397 0.54663 0.89718 0.92191 0.79832 0.12460 0.08384 0.22514 1.17437 0.81399 0.75269 0.54922 0.88016 0.94173 0.79818 0.05369 0.19983 0.19028 1.17471 0.81385 0.81535 0.23438 0.72353 0.91644 0.77355 0.15359 0.11533 0.08080 1.17448 0.81398 0.73521 0.71531 0.86347 0.82694 0.84703 0.21131 0.02749 0.28596 1.17448 0.81397 0.73555 0.73363 0.91223 0.78307 0.84577 0.17628 0.05799 0.26804 1.17440 0.81399 0.77151 0.29474 0.79887 0.90836 0.83728 0.02700 -0.28025 0.10609 0.51027 0.25519 0.51214 0.26781 0.51422 0.22283 0.51163 0.21439 0.51351 0.23542 0.50056 0.21918 0.49486 0.21112 0.47130 0.14690 0.47285 0.17815 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 I I O O O N C C C C C C C C C H H H H H H H H H 0.116180 0.141536 -0.400387 -0.389268 -0.242146 -0.574760 -0.603738 -0.181085 0.535760 -0.339940 -0.354140 0.198476 -0.501187 -0.501004 0.548006 0.234545 0.220057 0.262958 0.273981 0.251072 0.280268 0.294024 0.381799 0.348992 0.00000 -1.54845231e-01 1.26454198e+00 5.57653306e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3936 3.2141 0.1417 3.2413 -118.5485 -110.8199 -115.6852 -0.1106 -7.5481 4.8154 -3.5306 4.1980 -0.6674 -0.1106 -7.5481 4.8154 -191.4652 42.4090 5.5271 -88.8914 60.5972 0.5313 -93.1159 2.4368 -1.3562 -27.4108 -4734.9091 -2496.3880 -632.2653 78.6203 -81.6286 -44.2431 227.9992 129.8707 279.7410 -1215.5523 -868.9781 -534.7210 106.9677 36.9435 42.5967 0 -650.8444216 6.758E-9 1.777E-5 -2.6249271,3.121098,-0.4961709,-0.0822458,-5.6118342,3.5801612 C01 [X(C9H9I2N1O3)] -0.1548452 1.264542 0.0557653 @ 0.000004060 0.000007992 0.000002640 0.000002136 0.000004747 0.000007815 0.000043584 -0.000008822 -0.000042661 0.000030899 0.000019442 -0.000006909 0.000007751 -0.000004713 0.000019257 0.000018501 -0.000030818 -0.000007739 0.000035871 -0.000007601 -0.000005950 0.000005024 -0.000009227 -0.000029194 -0.000033801 0.000019583 0.000034295 -0.000017631 -0.000021595 -0.000003407 -0.000011426 0.000016618 0.000004302 -0.000050368 0.000036353 0.000019837 0.000026926 -0.000004446 -0.000010472 0.000001327 -0.000019319 0.000002982 -0.000003133 0.000014841 0.000007127 -0.000010179 -0.000002665 -0.000004717 -0.000012900 0.000012390 -0.000015293 0.000006777 -0.000028442 0.000002437 -0.000003095 0.000003687 0.000004800 -0.000005885 0.000003812 0.000000076 -0.000007264 0.000019303 0.000000827 -0.000025272 -0.000015886 0.000006905 0.000002367 0.000009892 -0.000000337 -0.000004269 -0.000015126 0.000013379 423.91013999999984 AuxInfo=1/0/N:10,11,7,9,14,13,8,15,12,2,1,6,4,3,5/E:(1,2)(5,6)(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,15.1/rA:24IIOOO1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s9;s3s5s8;s1s11;s2s10;s4s13s14;s7;s7;s8;s10;s11;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000208843 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H9I2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 423.91013999999984 0 1 AuxInfo=1/0/N:10,11,7,9,14,13,8,15,12,2,1,6,4,3,5/E:(1,2)(5,6)(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,15.1/rA:24IIOOO1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s9;s3s5s8;s1s11;s2s10;s4s13s14;s7;s7;s8;s10;s11;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30731.inp" -scrdir="/scratch/" chk=000208843-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 000208843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 127 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 0 2 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| 0.000278 0.000072 0.091523 0.027711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.145659e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 900.9289685760 170 386 170 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 423.91013999999984 AuxInfo=1/0/N:10,11,7,9,14,13,8,15,12,2,1,6,4,3,5/E:(1,2)(5,6)(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,15.1/rA:24IIOOO1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s9;s3s5s8;s1s11;s2s10;s4s13s14;s7;s7;s8;s10;s11;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.163121 0.000000 6.416981 5.615741 0.000000 3.328421 3.187104 6.003559 0.000000 7.800402 5.702599 2.322221 6.996652 0.000000 7.575737 7.651599 3.463951 7.993430 2.907336 0.000000 5.641398 5.630691 3.427252 5.775643 3.128679 2.556915 0.000000 6.289419 6.375087 2.428536 6.552093 2.464948 1.465668 1.580555 0.000000 4.447365 4.438739 3.457664 4.257764 3.725207 3.907060 1.518747 2.602614 0.000000 4.963521 3.091907 3.625439 3.709791 3.645063 4.770580 2.554716 3.480654 1.418909 0.000000 3.104765 4.959619 4.109152 3.763729 4.939609 4.710828 2.551634 3.406233 1.416812 2.436682 0.000000 6.825835 5.724287 1.390641 6.427496 1.252255 2.408306 2.527704 1.528206 3.054467 3.323586 4.053566 0.000000 2.162175 4.418447 4.781308 2.484355 5.835044 6.021055 3.842673 4.641349 2.447936 2.801385 1.406752 5.002525 0.000000 4.434397 2.141361 4.378861 2.411600 4.797880 6.071646 3.851127 4.700978 2.459012 1.407042 2.818295 4.438894 2.427856 0.000000 3.106503 3.091743 4.928138 1.387294 5.810166 6.638801 4.389686 5.212407 2.871552 2.462859 2.473135 5.197909 1.422130 1.420678 0.000000 6.520127 5.570293 3.893926 6.252559 2.876696 2.767427 1.106039 2.180030 2.172205 2.698682 3.428636 2.744640 4.597225 4.090077 4.899710 0.000000 5.614389 6.481235 4.313371 6.274292 4.106622 2.754913 1.106596 2.169481 2.170071 3.408380 2.721147 3.460126 4.102183 4.590862 4.901790 1.785390 0.000000 5.717598 6.709927 2.427343 6.402779 3.314351 2.106778 2.201987 1.103071 2.828101 3.873113 3.169446 2.147940 4.349304 4.888672 5.116675 3.089007 2.519700 0.000000 6.058181 3.142992 3.697642 4.577162 3.081206 4.673682 2.759859 3.573039 2.178294 1.094709 3.430807 3.148060 3.896059 2.166526 3.448022 2.484637 3.728055 4.220628 0.000000 3.155416 6.053910 4.514069 4.651116 5.417016 4.571495 2.760846 3.449691 2.179329 3.432794 1.094351 4.421592 2.170687 3.912585 3.458325 3.765523 2.535475 3.004702 4.341671 0.000000 7.641293 8.354694 4.291786 8.432723 3.913135 1.021330 2.909440 2.118710 4.303260 5.356621 4.905750 3.346120 6.278080 6.638754 7.065781 3.225422 2.698861 2.445567 5.373272 4.549295 0.000000 8.295702 7.685813 3.866513 8.406689 2.633785 1.023543 2.897492 2.108183 4.293162 4.940614 5.305415 2.608778 6.589845 6.304766 7.053766 2.698656 3.210244 2.991577 4.618759 5.297327 1.720250 0.000000 7.021372 5.434158 0.997091 6.190614 2.409730 4.221855 4.193580 3.296996 4.114744 3.959863 4.840301 1.965760 5.341947 4.566885 5.245759 4.491037 5.161759 3.415792 3.869908 5.368239 5.123551 4.454794 0.000000 2.674077 4.181148 6.502483 0.996120 7.681880 8.415828 6.231897 6.978797 4.731846 4.434444 3.952950 6.994120 2.554774 3.255133 1.974563 6.824967 6.603197 6.692893 5.387165 4.667463 8.768363 8.920120 6.769093 0.000000 C9H9I2NO3 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 0 423.91013999999984 AuxInfo=1/0/N:10,11,7,9,14,13,8,15,12,2,1,6,4,3,5/E:(1,2)(5,6)(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,15.1/rA:24IIOOO1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6s7;s7;s9;s9;s3s5s8;s1s11;s2s10;s4s13s14;s7;s7;s8;s10;s11;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.2273034 0.1770001 0.1054790 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= 5671 NPrTT= 28278 LenC2= 5350 LenP2D= 18259. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 170 RedAO= T EigKep= 5.67D-04 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 168 168 168 168 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -650.574415208104 -650.174912533179 0.399502674925 -650.621253115963 -0.446340582784 -650.817604058716 -0.196350942753 -650.823590760741 -0.005986702025 -650.842228684550 -0.018637923809 -650.843915549940 -0.001686865390 -650.844352788940 -0.000437239000 -650.844374016186 -0.000021227246 -650.844377454318 -0.000003438132 -650.844377793683 -0.000000339365 -650.844377865471 -0.000000071788 -650.844377880526 -0.000000015055 -650.844377882181 -0.000000001654 -650.844377882636 -0.000000000456 -650.844377882724 -0.000000000088 -650.844377882720 0.000000000004 -650.844377883 17 6.319489906815e+02 -3.312915952235e+03 1.129193615095e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248014. IVT= 107614 IEndB= 107614 NGot= 402653184 MDV= 296905191 LenX= 296905191 LenY= 296875850 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. 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= 402652770 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147814. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.35D-15 1.33D-09 XBig12= 3.91D+02 7.43D+00. AX will form 75 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.35D-15 1.33D-09 XBig12= 1.01D+02 2.46D+00. 72 vectors produced by pass 2 Test12= 8.35D-15 1.33D-09 XBig12= 5.26D-01 1.31D-01. 72 vectors produced by pass 3 Test12= 8.35D-15 1.33D-09 XBig12= 4.47D-04 2.22D-03. 62 vectors produced by pass 4 Test12= 8.35D-15 1.33D-09 XBig12= 1.01D-07 3.54D-05. 11 vectors produced by pass 5 Test12= 8.35D-15 1.33D-09 XBig12= 9.72D-12 2.80D-07. 2 vectors produced by pass 6 Test12= 8.35D-15 1.33D-09 XBig12= 2.23D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 366 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.892 -14.125 204.264 19.830 18.467 82.990 368.051 -41.600 370.185 57.934 39.081 137.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1302.500S 2017-11-13T00:25:09.000+01:00 -18.82209 -18.81219 -18.77667 -13.99157 -10.04613 -10.00130 -9.97447 -9.96578 -9.96328 -9.93650 -9.93444 -9.92943 -9.92114 -1.02806 -0.99634 -0.94740 -0.82809 -0.80980 -0.73269 -0.72695 -0.67850 -0.65785 -0.63835 -0.62837 -0.57190 -0.55836 -0.53452 -0.51449 -0.49420 -0.46150 -0.44365 -0.42882 -0.42623 -0.40432 -0.40105 -0.38811 -0.38660 -0.38348 -0.36382 -0.35339 -0.34587 -0.33679 -0.32812 -0.31290 -0.31021 -0.29013 -0.28474 -0.26601 -0.25517 -0.24499 -0.23297 -0.22407 -0.21293 -0.19244 -0.09756 -0.06819 -0.06110 -0.05892 -0.05044 0.01089 0.02008 0.03472 0.03992 0.04320 0.05222 0.05515 0.06170 0.06522 0.07282 0.09480 0.10832 0.11990 0.12932 0.13996 0.14974 0.15501 0.15926 0.16559 0.17304 0.18379 0.19895 0.20811 0.21604 0.24568 0.26764 0.27431 0.28474 0.29873 0.30874 0.32655 0.32813 0.33898 0.34041 0.35029 0.35962 0.37260 0.38038 0.38123 0.39768 0.40975 0.41339 0.43045 0.43317 0.45540 0.45932 0.46849 0.47386 0.48586 0.49386 0.51038 0.51659 0.52612 0.53289 0.58731 0.59246 0.62011 0.62472 0.63943 0.66631 0.67271 0.68966 0.69370 0.71373 0.74657 0.75690 0.77555 0.77832 0.80196 0.80511 0.82645 0.84456 0.88489 0.89871 0.92792 0.94298 0.97007 0.98116 0.99099 0.99630 1.03014 1.03535 1.04423 1.06572 1.10513 1.13880 1.16324 1.18873 1.23198 1.28924 1.30716 1.38104 1.46297 1.63772 1.71710 1.72965 12.80536 13.70080 22.25693 22.39631 22.51372 22.54833 22.58703 22.63069 22.65122 22.68113 22.77001 31.46263 41.45889 41.51213 41.53278 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 I I O O O N C C C C C C C C C H H H H H H H H H 0.116129 0.141572 -0.400418 -0.389259 -0.242176 -0.574824 -0.603763 -0.180951 0.535564 -0.339737 -0.354011 0.198514 -0.501176 -0.501138 0.548056 0.234548 0.220060 0.262939 0.273933 0.251068 0.280269 0.294020 0.381798 0.348986 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 I I O O O N C C C C C C C C C 0.116129 0.141572 -0.018620 -0.040274 -0.242176 -0.000535 -0.149156 0.081988 0.535564 -0.065804 -0.102944 0.198514 -0.501176 -0.501138 0.548056 0.00000 4.82627271e-01 -1.12481237e+00 -3.57112397e-01 2.06891664e+02 -1.41253298e+01 2.04264335e+02 1.98297249e+01 1.84667750e+01 8.29897790e+01 -6.5066 -2.3097 -0.0004 0.0003 0.0005 5.3934 12.3983 23.4203 34.6041 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 12.3096 23.3612 34.5904 54.8815 74.7915 96.0162 123.5185 176.9086 184.4028 196.2107 224.9188 240.3678 256.8454 277.1536 296.5405 363.5577 365.8237 421.3242 445.9470 483.1329 505.6246 518.8742 542.1363 592.5209 601.7284 635.0602 685.3652 719.4088 727.8869 766.2068 774.4535 865.8936 883.8603 905.1615 948.4218 978.3389 1030.9089 1062.1138 1096.9501 1123.3898 1140.8932 1184.5537 1208.9904 1234.4925 1260.7686 1284.5992 1289.4130 1319.1491 1370.3906 1389.8860 1404.7544 1454.9641 1464.0374 1546.8504 1590.1914 1613.3822 1666.8958 2995.0930 3049.6942 3068.0822 3149.7261 3153.0251 3455.0614 3484.2984 3494.9979 3623.3008 7.9377 8.1417 9.2242 5.7209 9.6638 21.3934 7.5796 4.4708 6.2964 4.7084 1.8459 5.5695 4.6904 3.4369 2.4634 3.1282 5.7405 1.0979 4.3335 5.2943 1.7050 4.0997 2.9815 2.9396 3.5011 1.4606 8.5551 5.8324 4.4160 2.9545 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