Gaussian 09 GINC-KIMIK2125 CBGUSER 000085187 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 247.03256099999993 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,4,3,2,8,9,10,5,1/E:(12,13)/CRV:1.3,7.1,14.1,16.4/rA:29P4OOOOOO1OOO1CCCCCC3HHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s13;s7s14;s11;s12;s13;s14;s15;s15;s2;s3;s4;s16;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20639.inp" -scrdir="/scratch/" chk=000085187.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000085187 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 31 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 9 11 11 11 12 12 13 13 14 14 15 15 16 5 8 9 10 11 23 12 24 13 25 15 14 27 16 28 29 12 13 17 14 18 15 19 16 20 21 22 26 1.6153 1.6171 1.6172 1.5006 1.4315 0.9722 1.4328 0.9713 1.435 0.9727 1.4251 1.4236 0.9726 1.2271 0.981 0.9809 1.5386 1.5358 1.0966 1.5346 1.0967 1.5249 1.0952 1.5149 1.0955 1.0938 1.0951 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 5 5 5 8 8 9 11 12 13 1 14 1 1 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 11 11 15 6 6 6 12 12 16 5 5 5 13 13 21 7 7 14 1 1 1 1 1 1 2 3 4 5 6 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 8 9 10 9 10 10 23 24 25 15 27 28 29 12 13 17 13 17 17 11 14 18 14 18 18 11 15 19 15 19 19 12 16 20 16 20 20 13 21 22 21 22 22 14 26 26 103.8077 102.6562 115.1198 103.2941 115.3151 114.9843 108.0557 108.4273 107.754 118.2362 107.4687 118.9398 118.9281 109.9542 107.2511 106.6913 115.4747 107.5823 109.558 107.2519 109.6831 106.5912 116.9642 107.8443 108.0365 107.8798 107.0021 108.1101 114.0462 111.1613 108.4075 107.942 107.6665 109.135 113.879 110.4633 107.6458 108.8439 111.5263 107.0598 110.9836 110.0645 108.2832 124.271 120.281 115.439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 8 9 10 5 9 10 5 8 10 23 23 23 24 24 24 25 25 25 1 1 1 27 27 27 2 2 2 13 13 13 17 17 17 2 2 2 12 12 12 17 17 17 3 3 3 11 11 11 18 18 18 4 4 4 11 11 11 19 19 19 6 6 12 12 20 20 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 15 15 15 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 15 15 15 28 28 28 29 29 29 12 13 17 11 14 18 11 15 19 13 21 22 12 16 20 3 14 18 3 14 18 3 14 18 4 15 19 4 15 19 4 15 19 6 16 20 6 16 20 6 16 20 5 21 22 5 21 22 5 21 22 7 26 7 26 7 26 53.0178 -54.3123 179.9984 175.9447 -77.2032 49.0866 -173.8297 78.4482 -48.0524 -69.7376 56.5529 173.8795 -63.9395 64.0376 -179.2378 -62.3297 60.7881 177.3662 -149.9976 -27.2208 91.0605 -171.5698 65.0847 -51.4826 68.7039 -54.9164 -176.8352 -52.7932 -176.4135 61.6678 -175.4739 60.9058 -61.013 172.3344 53.6237 -69.2989 -64.7246 176.5647 53.6421 56.9001 -61.8106 175.2668 174.9417 -65.5733 55.694 -62.6887 56.7963 178.0636 59.13 178.615 -60.1177 -60.6501 176.2474 56.3933 58.5589 -64.5437 175.6023 -177.0312 59.8663 -59.9878 4.0412 -174.8666 -115.5998 65.4924 121.578 -57.3297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7084 LenP2D= 22876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.50D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00206 0.00373 0.00462 0.00500 0.00584 0.00905 0.00992 0.01258 0.01410 0.01670 0.01948 0.04030 0.04196 0.04474 0.04602 0.05072 0.05122 0.05356 0.05638 0.06016 0.06376 0.06939 0.07465 0.07763 0.08012 0.08254 0.09196 0.11300 0.11797 0.13337 0.13673 0.14578 0.14801 0.15285 0.15879 0.15938 0.16547 0.16590 0.16901 0.17493 0.17928 0.18348 0.19462 0.19752 0.20175 0.20667 0.22549 0.23438 0.24509 0.27602 0.29432 0.30168 0.31143 0.32294 0.32709 0.33439 0.33606 0.34133 0.34264 0.34426 0.34493 0.34614 0.35124 0.37338 0.38405 0.39937 0.41527 0.42269 0.43755 0.48790 0.51465 0.51965 0.52667 0.53227 0.53522 0.54289 0.57644 0.67012 0.92900 1.71278 RFO step: Lambda=-8.38029353D-07. 1 2 3 0.00295308 0.00000695 0.00000000 0.00000351 0.00000127 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A42 A43 A44 A45 A46 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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.31663 3.17985 3.24841 2.98995 2.80317 1.88198 2.80563 1.86391 2.77675 1.87862 2.80233 2.73368 1.89187 2.37448 1.95500 1.87311 2.90453 2.93298 2.08478 2.93372 2.08882 2.90075 2.09175 2.89480 2.10526 2.08816 2.08385 2.09869 1.82238 1.82626 1.92192 1.71881 2.12997 2.01099 1.87382 1.93793 1.87783 2.09859 1.87035 2.05409 1.97302 1.87759 1.94687 1.85556 1.94986 1.91465 1.91654 1.85894 1.88526 1.95701 1.97932 1.89502 1.88968 1.88159 1.93701 1.83016 1.98055 1.92722 1.90146 1.89501 1.93387 1.92365 1.98703 1.86608 1.85654 1.88023 1.94355 1.85923 1.95373 1.90764 1.91659 2.09677 2.13974 2.04504 0.44558 -1.35165 2.76068 0.71701 2.59472 -1.47224 -1.87603 2.53264 0.23689 -0.73776 1.40637 -2.78791 2.14376 -2.00755 0.07321 -1.32546 0.85347 2.90398 -2.02068 0.12796 2.21732 2.28789 0.09349 -1.95670 0.74400 -1.32726 2.85474 -1.39828 2.81364 0.71245 2.75537 0.68411 -1.41708 3.05333 0.90070 -1.23985 -1.12759 3.00296 0.86241 1.00085 -1.15179 2.99085 3.11709 -1.00306 1.04190 -1.11006 1.05297 3.09793 0.99415 -3.12601 -1.08105 -1.14580 2.99500 0.86769 0.97616 -1.16624 2.98964 3.13087 0.98848 -1.13883 -0.10004 3.10131 -2.24191 0.95943 1.99079 -1.09104 -0.00009 0.00024 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00004 -0.00001 -0.00003 0.00005 0.00001 0.00000 0.00001 -0.00013 -0.00001 -0.00010 -0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00002 -0.00005 0.00001 -0.00001 0.00001 -0.00005 0.00014 -0.00008 0.00003 -0.00001 -0.00007 -0.00001 0.00003 0.00005 0.00004 0.00030 -0.00002 0.00001 0.00003 0.00004 0.00000 0.00000 -0.00005 -0.00002 0.00003 -0.00005 0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00002 0.00012 -0.00006 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00007 0.00000 -0.00002 0.00002 -0.00010 0.00002 -0.00010 0.00008 0.00002 0.00003 0.00002 0.00006 0.00001 -0.00004 -0.00011 0.00004 -0.00009 0.00002 -0.00001 -0.00005 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00006 0.00003 -0.00016 -0.00009 -0.00008 -0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00000 0.00004 0.00004 0.00001 0.00001 0.00001 -0.00002 0.00004 0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00060 0.00089 -0.00041 0.00008 -0.00026 -0.00014 0.00009 0.00011 -0.00021 -0.00003 -0.00022 -0.00018 -0.00011 -0.00007 -0.00054 0.00004 -0.00015 0.00017 -0.00005 0.00006 0.00003 -0.00019 -0.00006 -0.00015 0.00015 -0.00001 0.00005 0.00004 -0.00032 0.00067 0.00013 -0.00015 0.00017 -0.00042 0.00011 -0.00010 0.00021 0.00026 0.00018 -0.00142 0.00021 0.00026 0.00037 0.00008 -0.00010 -0.00041 -0.00019 -0.00015 0.00033 -0.00026 -0.00001 0.00014 -0.00008 0.00003 0.00007 -0.00005 0.00000 0.00016 -0.00021 0.00004 0.00003 -0.00004 0.00020 0.00005 -0.00028 -0.00016 0.00007 0.00032 -0.00023 0.00019 -0.00016 0.00002 -0.00002 0.00000 0.00170 0.00175 0.00177 0.00118 0.00176 0.00117 -0.00213 -0.00190 -0.00174 0.00077 0.00106 0.00108 0.00772 0.00779 0.00778 0.00124 0.00131 0.00107 -0.00240 -0.00275 -0.00271 0.00162 0.00133 0.00168 -0.00127 -0.00157 -0.00157 -0.00185 -0.00215 -0.00215 -0.00125 -0.00155 -0.00155 -0.00064 -0.00075 -0.00060 -0.00012 -0.00023 -0.00008 -0.00084 -0.00096 -0.00080 0.00110 0.00130 0.00110 0.00112 0.00132 0.00112 0.00124 0.00145 0.00124 -0.00118 -0.00101 -0.00078 -0.00109 -0.00091 -0.00069 -0.00103 -0.00086 -0.00064 -0.00048 -0.00065 -0.00070 -0.00086 -0.00069 -0.00085 -0.00028 0.00053 -0.00003 0.00003 -0.00011 0.00010 0.00037 -0.00009 -0.00010 -0.00005 -0.00005 -0.00004 0.00004 0.00006 -0.00017 -0.00005 0.00004 -0.00013 0.00005 -0.00011 -0.00002 0.00005 0.00002 -0.00006 -0.00001 0.00003 0.00001 -0.00012 0.00015 -0.00039 0.00051 0.00033 -0.00050 -0.00012 -0.00014 0.00014 0.00019 0.00007 -0.00024 0.00003 0.00008 0.00031 -0.00039 -0.00002 0.00012 -0.00016 0.00013 0.00034 -0.00045 0.00010 -0.00013 -0.00020 0.00034 0.00031 0.00031 -0.00011 -0.00026 -0.00018 -0.00005 0.00025 -0.00015 0.00008 -0.00034 0.00012 0.00004 0.00000 0.00004 0.00016 -0.00027 0.00005 0.00005 -0.00026 0.00023 0.00001 0.00285 0.00257 0.00267 -0.00426 -0.00453 -0.00474 -0.00033 -0.00050 -0.00004 0.00021 0.00032 0.00025 -0.00456 -0.00477 -0.00458 0.00044 0.00053 0.00056 -0.00129 -0.00160 -0.00143 0.00016 0.00051 0.00050 -0.00144 -0.00104 -0.00124 -0.00124 -0.00084 -0.00104 -0.00138 -0.00098 -0.00118 0.00106 0.00061 0.00100 0.00126 0.00082 0.00121 0.00124 0.00079 0.00118 0.00111 0.00087 0.00081 0.00115 0.00091 0.00085 0.00105 0.00081 0.00075 -0.00112 -0.00100 -0.00091 -0.00067 -0.00055 -0.00046 -0.00112 -0.00100 -0.00091 0.00012 0.00041 0.00015 0.00044 0.00017 0.00045 -0.00088 0.00142 -0.00044 0.00010 -0.00037 -0.00004 0.00046 0.00003 -0.00031 -0.00008 -0.00027 -0.00021 -0.00007 -0.00001 -0.00071 -0.00001 -0.00011 0.00004 0.00000 -0.00005 0.00001 -0.00014 -0.00004 -0.00020 0.00014 0.00003 0.00005 -0.00008 -0.00017 0.00028 0.00064 0.00018 -0.00033 -0.00055 -0.00003 0.00004 0.00040 0.00034 -0.00006 -0.00139 0.00029 0.00056 -0.00001 0.00006 0.00002 -0.00057 -0.00006 0.00018 -0.00012 -0.00015 -0.00014 -0.00006 0.00027 0.00034 0.00038 -0.00017 -0.00026 -0.00002 -0.00026 0.00029 -0.00012 0.00004 -0.00014 0.00017 -0.00024 -0.00016 0.00011 0.00048 -0.00050 0.00024 -0.00011 -0.00023 0.00021 0.00002 0.00455 0.00432 0.00444 -0.00308 -0.00277 -0.00356 -0.00246 -0.00240 -0.00178 0.00098 0.00138 0.00134 0.00316 0.00303 0.00320 0.00168 0.00184 0.00163 -0.00369 -0.00436 -0.00414 0.00179 0.00184 0.00218 -0.00271 -0.00261 -0.00281 -0.00309 -0.00299 -0.00319 -0.00263 -0.00253 -0.00274 0.00042 -0.00014 0.00040 0.00115 0.00059 0.00113 0.00039 -0.00017 0.00037 0.00221 0.00217 0.00191 0.00227 0.00224 0.00198 0.00230 0.00226 0.00200 -0.00230 -0.00201 -0.00169 -0.00176 -0.00146 -0.00115 -0.00216 -0.00186 -0.00155 -0.00036 -0.00024 -0.00055 -0.00042 -0.00052 -0.00040 3.31575 3.18127 3.24796 2.99005 2.80280 1.88194 2.80609 1.86393 2.77644 1.87854 2.80206 2.73347 1.89180 2.37448 1.95429 1.87310 2.90442 2.93303 2.08477 2.93367 2.08883 2.90061 2.09171 2.89460 2.10539 2.08819 2.08391 2.09862 1.82220 1.82653 1.92256 1.71899 2.12964 2.01045 1.87379 1.93797 1.87823 2.09892 1.87029 2.05270 1.97331 1.87815 1.94686 1.85562 1.94988 1.91408 1.91648 1.85912 1.88514 1.95686 1.97917 1.89496 1.88994 1.88193 1.93739 1.83000 1.98030 1.92720 1.90119 1.89530 1.93375 1.92369 1.98690 1.86625 1.85631 1.88007 1.94366 1.85971 1.95323 1.90788 1.91648 2.09654 2.13995 2.04506 0.45012 -1.34733 2.76512 0.71394 2.59195 -1.47580 -1.87849 2.53024 0.23512 -0.73677 1.40775 -2.78657 2.14692 -2.00452 0.07641 -1.32378 0.85532 2.90561 -2.02437 0.12360 2.21319 2.28968 0.09533 -1.95452 0.74129 -1.32986 2.85193 -1.40137 2.81065 0.70926 2.75274 0.68158 -1.41981 3.05375 0.90056 -1.23945 -1.12645 3.00354 0.86353 1.00124 -1.15195 2.99123 3.11930 -1.00089 1.04381 -1.10778 1.05521 3.09991 0.99645 -3.12375 -1.07905 -1.14810 2.99299 0.86599 0.97440 -1.16770 2.98849 3.12872 0.98662 -1.14038 -0.10040 3.10107 -2.24246 0.95901 1.99027 -1.09144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000304 0.000054 0.009395 0.002952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.917795e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 9 11 11 11 12 12 13 13 14 14 15 15 16 5 8 9 10 11 23 12 24 13 25 15 14 27 16 28 29 12 13 17 14 18 15 19 16 20 21 22 26 1.7551 1.6827 1.719 1.5822 1.4834 0.9959 1.4847 0.9863 1.4694 0.9941 1.4829 1.4466 1.0011 1.2565 1.0345 0.9912 1.537 1.5521 1.1032 1.5525 1.1054 1.535 1.1069 1.5319 1.1141 1.105 1.1027 1.1106 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001 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 A42 A43 A44 A45 A46 5 5 5 8 8 9 11 12 13 1 14 1 1 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 11 11 15 6 6 6 12 12 16 5 5 5 13 13 21 7 7 14 1 1 1 1 1 1 2 3 4 5 6 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 8 9 10 9 10 10 23 24 25 15 27 28 29 12 13 17 13 17 17 11 14 18 14 18 18 11 15 19 15 19 19 12 16 20 16 20 20 13 21 22 21 22 22 14 26 26 104.4144 104.6368 110.1177 98.4806 122.0381 115.2214 107.3618 111.0352 107.5918 120.2402 107.1632 117.6907 113.0458 107.5781 111.5474 106.3158 111.7188 109.7016 109.8099 106.5095 108.0174 112.1283 113.4064 108.5765 108.2705 107.8073 110.9826 104.8607 113.4773 110.4216 108.9454 108.5759 110.8028 110.2168 113.8485 106.9184 106.3722 107.7291 111.3571 106.5259 111.9407 109.2995 109.8125 120.1362 122.5982 117.1721 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 8 9 10 5 9 10 5 8 10 23 23 23 24 24 24 25 25 25 1 1 1 27 27 27 2 2 2 13 13 13 17 17 17 2 2 2 12 12 12 17 17 17 3 3 3 11 11 11 18 18 18 4 4 4 11 11 11 19 19 19 6 6 12 12 20 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 5 5 5 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 15 15 15 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 15 15 15 28 28 28 29 29 29 12 13 17 11 14 18 11 15 19 13 21 22 12 16 20 3 14 18 3 14 18 3 14 18 4 15 19 4 15 19 4 15 19 6 16 20 6 16 20 6 16 20 5 21 22 5 21 22 5 21 22 7 26 7 26 7 25.5296 -77.4439 158.1753 41.0819 148.6664 -84.3531 -107.4888 145.1096 13.573 -42.2703 80.5792 -159.7353 122.8286 -115.0239 4.1946 -75.9432 48.9003 166.3857 -115.7763 7.3314 127.0432 131.0864 5.3563 -112.1108 42.6283 -76.0462 163.5646 -80.1158 161.2097 40.8205 157.8711 39.1966 -81.1926 174.9432 51.6062 -71.0382 -64.6064 172.0567 49.4123 57.3445 -65.9924 171.3631 178.5964 -57.4713 59.6963 -63.6017 60.3306 177.4983 56.9607 -179.107 -61.9394 -65.6492 171.6007 49.7147 55.9297 -66.8204 171.2937 179.3859 56.6358 -65.2502 -5.7319 177.6918 -128.4522 54.9715 114.0641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03256099999993 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,4,3,2,8,9,10,5,1/E:(12,13)/CRV:1.3,7.1,14.1,16.4/rA:29P4OOOOOO1OOO1CCCCCC3HHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s13;s7s14;s11;s12;s13;s14;s15;s15;s2;s3;s4;s16;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.124853 0.000000 6.417723 2.891031 0.000000 4.383962 3.633048 3.477640 0.000000 1.615332 3.354520 5.112195 2.769625 0.000000 6.255003 3.538821 3.650312 4.698420 5.313584 0.000000 6.469373 3.082863 4.146872 6.046501 5.954499 2.661337 0.000000 1.617071 3.417578 6.123866 5.000361 2.543826 5.995721 5.551912 0.000000 1.617181 5.098467 7.188455 4.969631 2.523742 7.644375 7.752499 2.536310 0.000000 1.500631 5.160296 7.434273 5.233160 2.630445 6.591023 7.031563 2.634777 2.630052 0.000000 4.161404 1.431499 2.393275 2.402318 2.937671 3.023870 3.697527 4.003662 5.182227 5.067665 0.000000 5.675879 2.433070 1.432776 3.022319 4.389082 2.393237 3.495709 5.490809 6.698553 6.481702 1.538615 0.000000 3.854529 2.389945 2.895886 1.434988 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74215 1.22747 0.95172 1.02970 1.03289 0.08894 1.83087 1.83162 1.83341 0.16541 0.16504 0.16455 0.57224 0.58223 0.60211 0.29334 0.27788 0.20126 1.13232 0.85943 0.94702 0.91374 1.32643 1.15050 0.97994 0.51106 0.38189 0.18233 1.13230 0.85948 0.94433 0.90868 1.32956 1.15325 0.97929 0.51596 0.40105 0.18108 1.13227 0.85953 0.94153 0.90750 1.31612 1.15738 0.99364 0.49823 0.40692 0.21541 1.13221 0.85955 0.92229 0.95017 1.19252 1.14547 1.14994 0.43141 0.36075 0.39598 1.13228 0.85952 0.94177 0.91314 1.17482 1.17299 1.11855 0.40299 0.35047 0.35877 1.13255 0.85913 0.98310 0.84588 0.95537 1.08798 1.32631 0.32470 0.20414 0.42324 1.13216 0.85967 0.92286 0.93452 1.21446 1.09691 1.20239 0.50353 0.33438 0.47189 1.13216 0.85969 0.92150 0.93609 1.06473 1.19747 1.25306 0.30798 0.50227 0.51436 1.13259 0.85911 0.96173 0.97887 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11.8859 5.1751 7.8849 15.4074 -963.1514 -808.8395 -258.3429 99.7780 114.4424 -44.7263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03256099999993 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,4,3,2,8,9,10,5,1/E:(12,13)/CRV:1.3,7.1,14.1,16.4/rA:29P4OOOOOO1OOO1CCCCCC3HHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s13;s7s14;s11;s12;s13;s14;s15;s15;s2;s3;s4;s16;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.560157 0.000000 5.959209 2.618598 0.000000 4.547706 3.766886 3.882276 0.000000 1.755086 3.374156 5.211139 2.931434 0.000000 5.628122 3.843627 3.722608 4.194903 5.114601 0.000000 5.659909 3.554093 4.164217 5.967867 5.886554 2.692351 0.000000 1.682703 2.573702 5.165099 4.923866 2.717013 5.561837 4.988377 0.000000 1.718983 4.837030 7.219628 5.624584 2.749536 7.313735 7.264159 2.576730 0.000000 1.582212 4.437138 6.736191 5.220764 2.737510 5.468610 5.528456 2.856500 2.788583 0.000000 3.725238 1.483371 2.421490 2.441907 2.924786 3.005770 3.810052 3.390123 5.137993 4.417441 0.000000 5.230045 2.437194 1.484676 2.981398 4.389091 2.435900 3.591987 4.794207 6.673743 5.762490 1.537012 0.000000 3.794474 2.510067 3.133379 1.469391 2.437561 4.248478 5.361164 3.757573 4.847282 4.773752 1.552068 2.556730 0.000000 5.796541 3.134764 2.457685 4.227921 5.282649 1.446602 2.420370 5.340138 7.398826 5.979267 2.582308 1.552455 3.929472 0.000000 2.810864 2.967896 4.411730 2.476030 1.482931 5.347207 6.111098 3.010044 3.478929 4.081829 2.581365 3.933099 1.535013 5.154536 0.000000 5.722242 2.937608 2.958271 5.290160 5.652249 2.452201 1.256522 4.942803 7.287281 5.888872 3.120554 2.584529 4.636437 1.531863 5.587330 0.000000 3.282128 2.082535 3.358113 2.666376 2.637649 2.568471 3.546319 3.309730 4.877824 3.618523 1.103215 2.173194 2.187824 2.682137 2.882579 3.195722 0.000000 5.731641 3.376673 2.159262 2.508028 4.609975 2.642217 4.454303 5.550307 7.137806 6.214333 2.160251 1.105356 2.638004 2.169765 4.140902 3.513924 2.637371 0.000000 4.686704 2.866233 2.799800 2.053931 3.398860 4.855104 5.867720 4.393773 5.562451 5.794020 2.198421 2.733673 1.106904 4.259627 2.164438 4.963900 3.102976 2.769169 0.000000 6.890655 4.052544 2.658399 4.869257 6.290415 2.108938 3.066731 6.388937 8.471381 7.085328 3.509397 2.158204 4.696742 1.114053 6.042370 2.133026 3.731911 2.475435 4.840753 0.000000 2.816312 2.733624 4.452694 3.440362 2.147943 5.842041 6.142527 2.484358 3.239455 4.298235 2.917870 4.270811 2.201107 5.451183 1.105009 5.616463 3.367079 4.695614 2.507956 6.341836 0.000000 3.540206 4.022392 5.150381 2.646252 2.084560 6.182005 7.164489 3.951891 3.827076 4.781118 3.518256 4.719212 2.165911 6.036212 1.102727 6.599867 3.821410 4.725947 2.523747 6.853691 1.806398 0.000000 4.453806 0.995903 2.045495 4.132972 4.168221 4.270461 3.884001 3.321562 5.581450 5.417562 2.018385 2.455213 2.839633 3.259748 3.466144 3.030017 2.877999 3.420285 2.808232 3.968984 3.110041 4.415206 0.000000 6.693885 3.500109 0.986337 3.991429 5.758652 4.283778 5.036101 5.983009 7.885372 7.514799 3.109334 2.056303 3.462959 3.090978 4.826270 3.808501 4.061726 2.258564 2.895837 3.020646 4.941659 5.398564 2.895067 0.000000 4.091775 4.035245 4.584661 0.994125 2.481250 4.164828 5.984395 4.777926 5.211685 4.553783 2.727483 3.486441 2.007580 4.495282 2.558641 5.499628 2.546524 3.093688 2.869011 5.246687 3.618795 2.743926 4.598185 4.819663 0.000000 6.144848 2.966640 2.701500 5.736200 6.105542 3.462892 2.077460 5.102944 7.578034 6.525568 3.490490 2.914310 4.892222 2.265789 5.818012 1.110580 3.849829 3.920737 5.006091 2.584694 5.671294 6.820707 2.721740 3.541675 6.084806 0.000000 5.526215 4.009852 4.331976 4.913733 5.320882 1.001134 2.088225 5.434050 7.241650 5.171294 3.457569 3.151669 4.823419 1.987376 5.732271 2.337553 2.850957 3.554771 5.509449 2.699055 6.136754 6.644313 4.532018 5.016222 4.765975 3.444717 0.000000 2.349402 1.556880 4.166745 4.441406 2.853591 4.795440 4.216314 1.034543 3.497445 3.378317 2.561446 3.860002 3.190982 4.410019 2.862133 4.013002 2.658148 4.696990 3.756284 5.426566 2.391616 3.922120 2.329116 5.017571 4.441053 4.125552 4.737454 0.000000 2.295956 5.699104 8.085798 6.240544 3.339395 7.856953 7.863339 3.411586 0.991207 2.842135 5.906487 7.436445 5.623294 8.085530 4.271103 7.992517 5.515544 7.850212 6.402559 9.174789 4.166603 4.516525 6.492977 8.754493 5.707035 8.362000 7.731495 4.350057 0.000000 0.6745836 0.2922234 0.2502351 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7184 LenP2D= 23224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.61D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1252.86368657062 -1253.04354201026 -0.179855439639 -1253.21020055684 -0.166658546580 -1251.73639221395 1.473808342892 -1253.32397088731 -1.587578673360 -1253.43961746743 -0.115646580126 -1253.45339566702 -0.013778199588 -1253.45903038856 -0.005634721536 -1253.45920236655 -0.000171977997 -1253.45920603855 -0.000003671992 -1253.45924895917 -0.000042920624 -1253.45924869506 0.000000264115 -1253.45924935078 -0.000000655727 -1253.45924944504 -0.000000094261 -1253.45924948321 -0.000000038170 -1253.45924948402 -0.000000000803 -1253.45924948430 -0.000000000282 -1253.45924948430 -0.000000000003 -1253.45924948431 -0.000000000008 -1253.45924948 19 1.250208931711e+03 -5.793390715658e+03 1.871803640227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739642. IVT= 134232 IEndB= 134232 NGot= 4160749568 MDV= 3981717267 LenX= 3981717267 LenY= 3981679190 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.41931698e-02 -3.85731225e-03 -2.07504084e+00 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 15 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001793821 -0.003148425 0.011507303 0.000852856 -0.029463489 -0.007319315 0.015496288 0.026783572 -0.005325504 0.012233608 0.030380408 0.003864038 0.019234214 0.011120385 0.020977742 -0.015533888 0.008243157 0.023269402 -0.000174413 -0.034864387 0.005608022 0.029179005 -0.028473441 -0.041271848 -0.039880530 0.033784038 -0.032759855 -0.027151384 -0.040233731 0.068827621 -0.001561871 -0.007886093 0.014255883 -0.011410034 0.012049010 0.009095479 -0.004297567 -0.002436010 0.012026752 -0.007527220 -0.013623933 0.001825029 0.013425837 0.017184436 -0.029554515 -0.000882996 0.020505631 -0.015416082 -0.003405297 -0.005665676 0.001018730 0.001905962 0.004119292 0.001753153 0.003629554 0.006328856 -0.002125096 0.008349143 0.013554452 -0.005488074 0.000749668 -0.006199093 -0.005802089 0.000719171 0.008139846 -0.001135556 0.000760637 0.006157839 -0.019238807 0.003529744 -0.008139088 -0.017346228 -0.009104913 -0.007670183 0.013349063 0.005144164 0.006440370 -0.011585962 0.005016499 -0.014944494 0.007172623 0.003698389 -0.004728232 -0.000384377 -0.004788447 0.002684985 0.000202468 0.068827621 0.017191320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1253.54190128693 -1253.54195809309 -0.000056806160 -1253.54195606665 0.000002026444 -1253.54195918592 -0.000003119277 -1253.54195927798 -0.000000092057 -1253.54195937708 -0.000000099097 -1253.54195938282 -0.000000005737 -1253.54195938324 -0.000000000424 -1253.54195938327 -0.000000000027 -1253.54195938323 0.000000000035 -1253.54195938 10 1.248548665849e+03 -5.798600030017e+03 1.875309545102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739642. IVT= 134232 IEndB= 134232 NGot= 4160749568 MDV= 3981717267 LenX= 3981717267 LenY= 3981679190 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 V V V V V V V V V V -76.527436 -18.823484 -18.822121 -18.803796 -18.801362 -18.800004 -18.786047 -18.783762 -18.781563 -18.750885 -10.016268 -10.000989 -9.992872 -9.989670 -9.987221 -9.976775 -6.495633 -4.712264 -4.711806 -4.711417 -1.005260 -0.997368 -0.991027 -0.972683 -0.960106 -0.950620 -0.940820 -0.927747 -0.884253 -0.750554 -0.716791 -0.672662 -0.613961 -0.597421 -0.573645 -0.560243 -0.514746 -0.508062 -0.487849 -0.486822 -0.480950 -0.472954 -0.465869 -0.446671 -0.436551 -0.430987 -0.395367 -0.388782 -0.387235 -0.382843 -0.362910 -0.358633 -0.344538 -0.342031 -0.334885 -0.318044 -0.313602 -0.302008 -0.300635 -0.291724 -0.286285 -0.283701 -0.267190 -0.247901 -0.247384 -0.245417 -0.242326 -0.239958 -0.104906 -0.064175 -0.027136 0.001314 0.013720 0.030083 0.040358 0.053424 0.062047 0.065232 0.075850 0.080027 0.095326 0.098427 0.099819 0.113544 0.117811 0.128989 0.131917 0.141686 0.152787 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29.118084 29.117474 29.117667 29.118373 29.116521 29.118123 29.118752 15.955541 15.958513 15.958156 15.957487 15.958608 15.958153 15.610765 14.678768 14.677497 14.675198 2.382700 2.552114 2.507127 2.666090 2.501174 2.656410 2.717799 2.778377 2.863679 1.838522 1.764166 1.702983 1.893103 1.893811 1.824958 1.659223 1.708305 1.667040 1.501527 1.614219 1.712563 1.828128 1.497473 1.563121 1.726099 1.673023 2.249158 1.799786 1.901364 1.968057 1.969324 1.876161 2.036219 2.326175 2.055854 2.279505 2.311144 2.170119 2.356882 2.253748 2.284244 2.301829 2.384451 2.280653 2.290689 2.340494 2.325715 2.234384 2.071983 3.267349 1.925827 2.215883 2.362096 2.467084 1.962270 1.897643 1.948685 1.852702 2.010489 1.743244 1.751582 1.602000 1.835828 1.926170 1.890506 1.734390 1.820895 1.742654 1.761400 1.455268 1.889849 1.864667 1.597401 1.781919 2.055392 2.544223 2.303665 1.812307 1.896272 2.184631 1.688088 2.060359 1.634637 1.904450 2.033708 1.964992 2.216315 2.142233 2.282454 2.190570 2.132737 2.349501 1.989913 2.654297 2.424050 2.622774 2.456131 2.269541 2.576225 2.441383 2.519491 2.471922 2.434313 2.582046 2.396773 2.477751 2.545327 2.404132 2.630340 2.406077 2.539414 2.742042 2.533409 2.747217 2.640228 2.866835 2.793061 2.872932 2.943238 2.796779 2.793107 2.833881 3.008309 2.957931 2.950727 2.891566 2.912087 2.916584 2.965313 2.767797 2.811008 2.782479 2.925513 3.094357 2.908354 2.794743 2.849553 2.815017 2.855340 2.887332 2.903958 2.993791 3.018220 3.419536 3.366454 4.502328 4.785697 4.837200 4.827693 4.973573 4.975009 4.938576 4.986448 5.277719 11.458228 11.480972 11.514961 25.387913 57.416624 57.406474 57.408452 57.396481 57.384186 57.372912 105.856386 105.851202 105.851992 105.848477 105.849180 105.849718 105.846955 105.845219 105.843673 431.329015 1.248548665849D+03 PT10124.600S 2017-06-14T11:11:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P O O O O O O O O O C C C C C C H H H H H H H H H H H H H 1.407155 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0.13192 0.14169 0.15279 0.15846 0.17330 0.17573 0.18314 0.19288 0.21111 0.23294 0.26718 0.28194 0.29527 0.30002 0.30953 0.32839 0.34350 0.34766 0.35317 0.36718 0.37327 0.39339 0.39903 0.40990 0.41077 0.42800 0.43365 0.45469 0.46929 0.48117 0.51240 0.51536 0.55915 0.58653 0.60318 0.60388 0.61810 0.62948 0.63928 0.64137 0.66834 0.67399 0.67759 0.69620 0.71275 0.73237 0.74330 0.74988 0.75622 0.77001 0.78764 0.79905 0.81663 0.82439 0.84802 0.85519 0.86195 0.88202 0.88748 0.90864 0.92242 0.93616 0.95026 0.97641 0.98744 1.00162 1.01035 1.02861 1.03390 1.06403 1.10668 1.11002 1.12557 1.16386 1.16629 1.17708 1.22584 1.27879 1.38137 1.44712 1.49653 1.54601 1.58318 1.60943 1.65920 1.69443 1.75808 1.77786 4.58497 4.62100 4.68876 6.13651 22.35077 22.45701 22.51767 22.55158 22.59429 22.60972 41.39956 41.42544 41.43011 41.45165 41.47158 41.48095 41.49124 41.51441 41.55516 166.47639 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 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74225 1.22733 0.95364 1.02823 1.04427 0.21743 1.82902 1.82915 1.83028 0.16598 0.16555 0.16497 0.54188 0.54843 0.56753 0.30702 0.27184 0.19325 1.13222 0.85967 0.92610 0.92744 1.23845 1.20685 1.02475 0.50520 0.44739 0.27467 1.13230 0.85959 0.93538 0.92018 1.26635 1.11909 1.06367 0.49143 0.35265 0.36086 1.13235 0.85947 0.94602 0.91493 1.25957 1.19809 0.97970 0.46390 0.44631 0.23314 1.13244 0.85938 0.93645 0.95372 1.25266 1.01722 1.12584 0.50437 0.32699 0.41518 1.13233 0.85948 0.94351 0.91641 1.30920 1.09061 1.04567 0.49889 0.32282 0.33436 1.13259 0.85911 0.98181 0.86933 0.95074 1.12845 1.27275 0.34659 0.26470 0.39542 1.13233 0.85950 0.93467 0.95429 1.09845 1.26318 1.08721 0.36376 0.55297 0.45003 1.13239 0.85947 0.94121 0.95234 0.98074 1.28355 1.16870 0.29886 0.55557 0.48725 1.13275 0.85900 0.97165 0.99617 1.19309 1.09461 1.01896 0.50455 0.43484 0.38871 1.17448 0.81398 0.74645 0.56452 0.90109 0.84680 0.79446 0.03898 0.06570 0.15351 1.17447 0.81396 0.74291 0.60001 0.87109 0.92985 0.73608 0.07483 0.18248 0.02919 1.17445 0.81401 0.74377 0.54759 0.90071 0.86479 0.78118 0.05656 0.12018 0.08674 1.17440 0.81403 0.74455 0.56835 0.92267 0.89818 0.75007 0.19575 0.03831 0.02916 1.17441 0.81414 0.74276 0.64724 0.87657 0.86361 0.84746 0.08480 0.17478 0.15093 1.17468 0.81394 0.80421 0.46266 0.64709 0.86088 0.95269 0.14955 0.04303 0.16092 0.50893 0.17893 0.50793 0.20080 0.51536 0.25472 0.50727 0.25599 0.50850 0.24017 0.51097 0.22834 0.45966 0.13901 0.48058 0.13661 0.47745 0.15204 0.50813 0.28388 0.46631 0.16094 0.42547 0.12752 0.46865 0.13361 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P O O O O O O O O O C C C C C C H H H H H H H H H H H H H 1.371946 -0.542727 -0.501479 -0.433497 -0.524250 -0.453288 -0.201487 -0.696377 -0.660079 -0.594332 -0.099971 -0.154876 -0.089982 -0.135456 -0.376701 -0.069668 0.312140 0.291263 0.229920 0.236742 0.251322 0.260692 0.401326 0.382809 0.370518 0.207990 0.372753 0.447011 0.397738 0.00000 1.52885397e+00 2.19444628e+00 -1.35487040e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8860 5.5777 -3.4437 7.6204 -88.8878 -113.2143 -106.7741 1.2714 -8.6224 -4.2440 14.0710 -10.2556 -3.8154 1.2714 -8.6224 -4.2440 49.9904 82.8055 -0.2558 31.9210 36.7456 4.0893 41.0155 28.5897 -15.7159 -8.9513 -2956.3001 -1488.2828 -605.7009 105.1317 -207.0339 -0.7222 -14.9336 -86.6698 28.3423 -805.5805 -804.9618 -311.5594 -7.1217 -16.7984 -71.1307 0 -1253.5419594 6.327E-9 7.312E-5 10.4614115,-7.6247649,-2.8366466,0.9452718,-6.4105265,-3.1553311 C01 [X(C6H13O9P1)] 1.528854 2.1944463 -1.3548704 @ -0.000112088 0.000304559 0.000246599 0.000053143 0.000032413 0.000009569 -0.000015779 0.000023123 -0.000020433 -0.000048262 -0.000005196 -0.000023173 0.000093646 -0.000217527 -0.000075702 -0.000013864 -0.000006507 0.000011807 -0.000001945 0.000028634 0.000076677 0.000246673 -0.000214684 -0.000147008 0.000006453 0.000028611 0.000039576 -0.000039789 -0.000063397 0.000000846 0.000075642 0.000025603 -0.000030127 -0.000014779 -0.000039815 0.000023678 -0.000046485 0.000031601 -0.000002567 -0.000032353 -0.000018970 0.000033139 -0.000082332 0.000019395 0.000001114 0.000007870 0.000035453 -0.000136552 0.000018532 -0.000012379 -0.000004227 -0.000024218 0.000019227 0.000030118 0.000021891 -0.000038636 0.000004114 0.000008720 0.000003706 0.000017374 0.000037241 0.000017438 -0.000002490 0.000002072 0.000012078 0.000001854 -0.000032686 0.000005596 -0.000017992 -0.000027794 -0.000038268 -0.000033785 0.000045764 0.000018071 -0.000006537 0.000005819 0.000021050 0.000059030 0.000016244 0.000009829 -0.000002115 -0.000148177 0.000035230 -0.000027419 0.000000842 -0.000016238 -0.000025366 247.03256099999993 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,4,3,2,8,9,10,5,1/E:(12,13)/CRV:1.3,7.1,14.1,16.4/rA:29P4OOOOOO1OOO1CCCCCC3HHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s13;s7s14;s11;s12;s13;s14;s15;s15;s2;s3;s4;s16;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000085187 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C6H13O9P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.03256099999993 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,4,3,2,8,9,10,5,1/E:(12,13)/CRV:1.3,7.1,14.1,16.4/rA:29P4OOOOOO1OOO1CCCCCC3HHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s13;s7s14;s11;s12;s13;s14;s15;s15;s2;s3;s4;s16;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15849.inp" -scrdir="/scratch/" chk=000085187-Freq.chk nprocshared=8 mem=31GB #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 000085187 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 31 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000478 0.000118 0.119025 0.032051 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.588729e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1421.1998878905 194 448 194 68 68 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03256099999993 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,4,3,2,8,9,10,5,1/E:(12,13)/CRV:1.3,7.1,14.1,16.4/rA:29P4OOOOOO1OOO1CCCCCC3HHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s13;s7s14;s11;s12;s13;s14;s15;s15;s2;s3;s4;s16;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.560156 0.000000 5.959209 2.618598 0.000000 4.547705 3.766885 3.882276 0.000000 1.755085 3.374156 5.211139 2.931434 0.000000 5.628121 3.843628 3.722608 4.194903 5.114601 0.000000 5.659909 3.554093 4.164217 5.967867 5.886554 2.692350 0.000000 1.682703 2.573702 5.165099 4.923865 2.717013 5.561837 4.988377 0.000000 1.718983 4.837029 7.219628 5.624583 2.749535 7.313734 7.264158 2.576730 0.000000 1.582211 4.437137 6.736191 5.220764 2.737510 5.468609 5.528456 2.856500 2.788583 0.000000 3.725237 1.483371 2.421490 2.441908 2.924786 3.005770 3.810052 3.390123 5.137993 4.417441 0.000000 5.230044 2.437194 1.484676 2.981398 4.389091 2.435900 3.591987 4.794207 6.673742 5.762489 1.537012 0.000000 3.794474 2.510067 3.133380 1.469390 2.437561 4.248478 5.361164 3.757574 4.847282 4.773752 1.552069 2.556730 0.000000 5.796541 3.134764 2.457685 4.227921 5.282649 1.446602 2.420370 5.340138 7.398826 5.979267 2.582308 1.552455 3.929472 0.000000 2.810864 2.967895 4.411730 2.476029 1.482931 5.347207 6.111098 3.010045 3.478929 4.081829 2.581365 3.933099 1.535013 5.154535 0.000000 5.722242 2.937609 2.958271 5.290160 5.652249 2.452201 1.256522 4.942803 7.287280 5.888871 3.120554 2.584528 4.636437 1.531863 5.587329 0.000000 3.282128 2.082536 3.358113 2.666376 2.637649 2.568471 3.546319 3.309730 4.877824 3.618523 1.103216 2.173194 2.187824 2.682137 2.882579 3.195721 0.000000 5.731640 3.376673 2.159263 2.508028 4.609975 2.642217 4.454303 5.550307 7.137805 6.214332 2.160251 1.105356 2.638004 2.169765 4.140901 3.513924 2.637371 0.000000 4.686704 2.866234 2.799801 2.053930 3.398859 4.855105 5.867721 4.393773 5.562451 5.794020 2.198421 2.733674 1.106904 4.259627 2.164437 4.963900 3.102976 2.769170 0.000000 6.890655 4.052545 2.658398 4.869257 6.290415 2.108939 3.066732 6.388938 8.471381 7.085328 3.509397 2.158204 4.696742 1.114054 6.042370 2.133027 3.731912 2.475435 4.840754 0.000000 2.816313 2.733623 4.452694 3.440362 2.147943 5.842041 6.142527 2.484359 3.239454 4.298235 2.917870 4.270811 2.201108 5.451183 1.105010 5.616463 3.367079 4.695614 2.507957 6.341836 0.000000 3.540207 4.022391 5.150381 2.646252 2.084560 6.182005 7.164489 3.951892 3.827076 4.781118 3.518256 4.719212 2.165911 6.036212 1.102727 6.599867 3.821411 4.725947 2.523747 6.853691 1.806398 0.000000 4.453806 0.995903 2.045495 4.132971 4.168220 4.270461 3.884001 3.321562 5.581450 5.417562 2.018384 2.455213 2.839633 3.259748 3.466144 3.030016 2.877999 3.420284 2.808232 3.968984 3.110041 4.415206 0.000000 6.693885 3.500109 0.986337 3.991429 5.758652 4.283779 5.036101 5.983009 7.885372 7.514799 3.109334 2.056303 3.462959 3.090978 4.826270 3.808501 4.061726 2.258565 2.895838 3.020645 4.941659 5.398563 2.895066 0.000000 4.091775 4.035246 4.584661 0.994126 2.481250 4.164828 5.984395 4.777927 5.211685 4.553783 2.727484 3.486442 2.007579 4.495282 2.558641 5.499628 2.546524 3.093687 2.869011 5.246687 3.618796 2.743926 4.598185 4.819664 0.000000 6.144847 2.966640 2.701499 5.736200 6.105542 3.462892 2.077460 5.102943 7.578033 6.525567 3.490489 2.914310 4.892223 2.265789 5.818012 1.110580 3.849829 3.920737 5.006091 2.584694 5.671294 6.820706 2.721740 3.541675 6.084806 0.000000 5.526214 4.009853 4.331977 4.913733 5.320883 1.001135 2.088225 5.434050 7.241650 5.171293 3.457569 3.151669 4.823419 1.987377 5.732271 2.337553 2.850956 3.554771 5.509450 2.699056 6.136755 6.644313 4.532018 5.016223 4.765976 3.444718 0.000000 2.349402 1.556880 4.166744 4.441405 2.853590 4.795440 4.216315 1.034543 3.497444 3.378317 2.561446 3.860001 3.190982 4.410019 2.862133 4.013002 2.658148 4.696990 3.756284 5.426566 2.391615 3.922119 2.329116 5.017571 4.441052 4.125552 4.737454 0.000000 2.295956 5.699103 8.085798 6.240543 3.339394 7.856953 7.863339 3.411586 0.991207 2.842135 5.906487 7.436445 5.623294 8.085529 4.271103 7.992517 5.515544 7.850212 6.402558 9.174789 4.166603 4.516525 6.492977 8.754493 5.707035 8.361999 7.731494 4.350057 0.000000 C6H13O9P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03256099999993 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,4,3,2,8,9,10,5,1/E:(12,13)/CRV:1.3,7.1,14.1,16.4/rA:29P4OOOOOO1OOO1CCCCCC3HHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s13;s7s14;s11;s12;s13;s14;s15;s15;s2;s3;s4;s16;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6745836 0.2922234 0.2502351 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= 8001 NPrTT= 40277 LenC2= 7184 LenP2D= 23224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.61D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1252.97989527565 -1253.12572518662 -0.145829910967 -1253.11544765096 0.010277535657 -1252.12409077346 0.991356877502 -1252.12407845872 0.000012314740 -1251.47780516999 0.646273288729 -1250.72505609433 0.752749075660 -1252.84576772515 -2.120711630825 -1253.38151191587 -0.535744190716 -1253.36339454269 0.018117373181 -1253.43949827497 -0.076103732278 -1253.54055841065 -0.101060135685 -1253.54184563482 -0.001287224171 -1253.54191862506 -0.000072990236 -1253.54195073153 -0.000032106472 -1253.54195428606 -0.000003554524 -1253.54195438741 -0.000000101356 -1253.54195441815 -0.000000030735 -1253.54195441928 -0.000000001136 -1253.54195441970 -0.000000000417 -1253.54195441979 -0.000000000090 -1253.54195441986 -0.000000000073 -1253.54195441986 0.000000000004 -1253.54195442 23 1.248548794377e+03 -5.798600289054e+03 1.875309652367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739962. IVT= 134552 IEndB= 134552 NGot= 4160749568 MDV= 3981716947 LenX= 3981716947 LenY= 3981678870 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749080 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614092. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.52D-15 1.11D-09 XBig12= 1.62D+02 3.99D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.52D-15 1.11D-09 XBig12= 7.91D+01 2.15D+00. 87 vectors produced by pass 2 Test12= 9.52D-15 1.11D-09 XBig12= 1.69D-01 4.94D-02. 87 vectors produced by pass 3 Test12= 9.52D-15 1.11D-09 XBig12= 1.09D-04 1.06D-03. 67 vectors produced by pass 4 Test12= 9.52D-15 1.11D-09 XBig12= 1.49D-08 8.40D-06. 7 vectors produced by pass 5 Test12= 9.52D-15 1.11D-09 XBig12= 1.54D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 9.52D-15 1.11D-09 XBig12= 5.45D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 425 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.041 8.443 120.679 -4.579 -6.434 104.504 174.097 20.817 220.897 -7.795 -21.713 211.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1265.600S 2017-06-14T11:14:31.000+02:00 -76.52745 -18.82345 -18.82211 -18.80383 -18.80135 -18.80001 -18.78603 -18.78376 -18.78156 -18.75090 -10.01626 -10.00099 -9.99286 -9.98966 -9.98722 -9.97678 -6.49565 -4.71228 -4.71182 -4.71143 -1.00525 -0.99736 -0.99103 -0.97267 -0.96010 -0.95061 -0.94083 -0.92775 -0.88426 -0.75055 -0.71679 -0.67266 -0.61396 -0.59742 -0.57365 -0.56024 -0.51474 -0.50806 -0.48784 -0.48683 -0.48095 -0.47295 -0.46587 -0.44667 -0.43654 -0.43099 -0.39537 -0.38878 -0.38723 -0.38284 -0.36291 -0.35862 -0.34453 -0.34203 -0.33489 -0.31804 -0.31360 -0.30201 -0.30063 -0.29173 -0.28629 -0.28370 -0.26721 -0.24790 -0.24738 -0.24542 -0.24233 -0.23995 -0.10489 -0.06419 -0.02713 0.00132 0.01369 0.03008 0.04036 0.05342 0.06204 0.06523 0.07585 0.08001 0.09533 0.09844 0.09983 0.11354 0.11781 0.12899 0.13191 0.14168 0.15279 0.15846 0.17331 0.17573 0.18315 0.19287 0.21112 0.23295 0.26721 0.28197 0.29527 0.30002 0.30954 0.32843 0.34351 0.34765 0.35319 0.36722 0.37323 0.39340 0.39902 0.40991 0.41079 0.42796 0.43362 0.45468 0.46928 0.48119 0.51239 0.51531 0.55915 0.58654 0.60318 0.60388 0.61811 0.62948 0.63930 0.64137 0.66834 0.67401 0.67760 0.69619 0.71276 0.73237 0.74330 0.74988 0.75621 0.77001 0.78764 0.79906 0.81664 0.82440 0.84802 0.85519 0.86194 0.88203 0.88748 0.90865 0.92242 0.93615 0.95027 0.97640 0.98743 1.00158 1.01035 1.02859 1.03390 1.06403 1.10667 1.11002 1.12555 1.16385 1.16630 1.17708 1.22582 1.27878 1.38134 1.44712 1.49652 1.54600 1.58320 1.60942 1.65918 1.69443 1.75808 1.77784 4.58494 4.62099 4.68874 6.13651 22.35077 22.45702 22.51767 22.55159 22.59429 22.60972 41.39956 41.42543 41.43012 41.45166 41.47158 41.48095 41.49124 41.51442 41.55515 166.47638 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P O O O O O O O O O C C C C C C H H H H H H H H H H H H H 1.371668 -0.542799 -0.501392 -0.433480 -0.524283 -0.453293 -0.201500 -0.696360 -0.660089 -0.594196 -0.099642 -0.155268 -0.090324 -0.135328 -0.376158 -0.069655 0.312187 0.291316 0.229953 0.236705 0.251163 0.260624 0.401324 0.382806 0.370513 0.208007 0.372764 0.446992 0.397743 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 16 P O O O O O O O O O C C C C C C 1.371668 -0.141475 -0.118586 -0.062966 -0.524283 -0.080528 -0.201500 -0.249367 -0.262345 -0.594196 0.212546 0.136047 0.139629 0.101377 0.135629 0.138352 0.00000 1.57882747e+00 2.24842580e+00 -1.19988458e+00 1.25040874e+02 8.44291411e+00 1.20678663e+02 -4.57936429e+00 -6.43406666e+00 1.04503830e+02 -14.7611 -8.1162 -0.0010 -0.0007 -0.0003 7.8213 19.9507 33.4583 53.8185 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8385 32.8064 53.7380 63.8032 87.8784 121.4456 123.3203 142.0221 162.1414 171.9209 184.7403 191.0451 211.4874 235.6353 263.7703 283.4616 292.9196 304.3014 324.5130 358.1763 370.7853 383.9710 421.6480 432.3756 454.5585 472.3673 511.1477 546.8393 582.1505 602.9087 639.3445 682.4304 712.3546 731.9006 788.3690 800.8511 854.9644 858.8185 865.2796 920.4564 946.8036 962.9599 992.8808 1000.5115 1017.3846 1063.6933 1066.4466 1095.0929 1098.7197 1109.8409 1147.6914 1174.0233 1213.8733 1229.5054 1251.3746 1257.3120 1263.3711 1315.5324 1329.4497 1339.3526 1348.1023 1355.3659 1364.2549 1377.5000 1382.2583 1387.9220 1448.1819 1613.4837 2807.1982 2934.5369 2989.2540 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