Gaussian 09 GINC-KIMIK2065 CBGUSER 000078376 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 127.014761 0 1 AuxInfo=1/0/N:8,6,7,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,4.3,5.1,8.4/rA:17P4OOO1C3CCC3HHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5744.inp" -scrdir="/scratch/" chk=000078376.chk nprocshared=4 mem=3GB #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 000078376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 (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 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1.6289 1.6293 1.5091 1.7478 1.4179 1.4178 1.3366 1.0861 1.0929 1.0922 1.0925 1.0927 1.0928 1.093 1.0842 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 8 2 2 2 10 10 11 3 3 3 13 13 14 5 5 16 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 3 4 5 4 5 5 6 7 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 17 101.973 110.5093 106.0137 111.3134 104.5383 120.719 120.7919 118.8807 122.1565 119.8189 118.0244 108.4299 110.6705 110.3833 108.6429 108.6649 109.9913 108.6963 110.6431 109.5843 109.0526 109.0574 109.7765 120.5936 121.1692 118.2372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 6 6 6 7 7 7 8 9 8 9 8 9 10 11 12 13 14 15 16 17 16 17 -49.1291 -167.5552 60.0081 -69.7403 48.1113 179.9971 96.4774 -83.6563 -156.2215 23.6448 -30.0023 149.8641 -179.0712 61.8602 -60.1447 170.2948 50.5752 -70.6096 179.9355 -0.1475 0.0668 179.9838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 102 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 17 17 17 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= 2485 NPrTT= 12129 LenC2= 2416 LenP2D= 8412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.80D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00445 0.01231 0.01616 0.02242 0.02376 0.02970 0.03332 0.09279 0.10101 0.10262 0.10758 0.10775 0.11627 0.12951 0.14087 0.15583 0.15950 0.15988 0.16000 0.16003 0.16029 0.16097 0.16485 0.17922 0.18951 0.20244 0.21849 0.24972 0.29120 0.34467 0.34484 0.34499 0.34517 0.34547 0.34836 0.35329 0.35497 0.35691 0.37118 0.42807 0.43699 0.45957 0.59033 0.70006 RFO step: Lambda=-1.41218510D-07. 1 2 3 0.00286871 0.00000928 0.00000000 0.00000467 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.30422 3.29665 3.00176 3.47546 2.79287 2.79778 2.55683 2.07002 2.07961 2.08972 2.09190 2.07902 2.08892 2.08677 2.07113 2.07242 1.80677 1.92448 1.89111 2.04390 1.72879 2.04532 2.08476 2.05696 2.09815 2.03386 2.15103 1.83052 1.94356 1.94055 1.92003 1.90850 1.91876 1.83230 1.93555 1.93053 1.92342 1.92716 1.91378 2.11432 2.11748 2.05135 -0.90037 -3.10017 0.92338 -1.48521 0.63627 2.85222 1.97541 -1.18433 -2.42990 0.69355 -0.21492 2.90853 2.99694 0.92084 -1.22542 -3.03010 1.17606 -0.95122 3.13476 0.00228 0.01258 -3.11990 -0.00001 -0.00001 0.00010 -0.00002 0.00001 0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00006 -0.00003 0.00003 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00007 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00049 0.00042 -0.00013 -0.00060 0.00045 0.00033 0.00011 0.00004 0.00000 -0.00005 -0.00003 -0.00003 0.00009 -0.00001 0.00003 -0.00002 0.00045 0.00046 -0.00088 -0.00058 0.00071 -0.00015 -0.00001 -0.00054 0.00026 0.00061 -0.00086 -0.00022 -0.00004 -0.00021 0.00018 0.00023 0.00006 -0.00020 0.00003 -0.00004 -0.00005 0.00038 -0.00012 -0.00019 0.00021 -0.00002 0.00453 0.00468 0.00520 -0.00250 -0.00192 -0.00191 0.00032 0.00100 0.00085 0.00153 0.00057 0.00126 -0.00299 -0.00305 -0.00295 0.00076 0.00092 0.00108 0.00073 0.00073 -0.00002 -0.00002 -0.00009 -0.00003 0.00014 0.00007 -0.00008 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00006 -0.00002 -0.00001 0.00000 -0.00009 -0.00004 -0.00010 0.00000 0.00002 0.00019 -0.00005 0.00002 0.00003 -0.00023 0.00020 0.00009 -0.00002 -0.00004 -0.00005 -0.00003 0.00004 0.00000 0.00000 -0.00002 0.00004 -0.00010 0.00008 0.00004 -0.00005 0.00001 0.00146 0.00155 0.00141 -0.00157 -0.00169 -0.00144 -0.00056 -0.00035 -0.00068 -0.00047 -0.00056 -0.00035 -0.00159 -0.00158 -0.00160 -0.00097 -0.00102 -0.00110 0.00031 -0.00012 0.00009 -0.00034 0.00040 0.00039 0.00001 -0.00053 0.00037 0.00036 0.00008 0.00004 -0.00001 -0.00004 -0.00004 -0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00035 0.00042 -0.00099 -0.00058 0.00073 0.00004 -0.00006 -0.00052 0.00030 0.00037 -0.00065 -0.00012 -0.00006 -0.00025 0.00013 0.00020 0.00010 -0.00021 0.00003 -0.00006 0.00000 0.00028 -0.00004 -0.00015 0.00016 -0.00001 0.00599 0.00623 0.00661 -0.00406 -0.00361 -0.00335 -0.00025 0.00065 0.00016 0.00106 0.00000 0.00090 -0.00458 -0.00463 -0.00455 -0.00021 -0.00010 -0.00003 0.00105 0.00061 0.00007 -0.00036 3.30462 3.29704 3.00176 3.47493 2.79324 2.79813 2.55691 2.07006 2.07960 2.08968 2.09186 2.07901 2.08894 2.08674 2.07114 2.07241 1.80713 1.92490 1.89013 2.04332 1.72952 2.04536 2.08470 2.05645 2.09845 2.03423 2.15037 1.83040 1.94350 1.94030 1.92016 1.90870 1.91886 1.83209 1.93558 1.93046 1.92341 1.92745 1.91374 2.11417 2.11764 2.05134 -0.89438 -3.09394 0.92999 -1.48927 0.63266 2.84887 1.97516 -1.18368 -2.42974 0.69461 -0.21491 2.90943 2.99236 0.91621 -1.22996 -3.03031 1.17596 -0.95125 3.13581 0.00289 0.01266 -3.12026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000023 0.007410 0.002868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.271386e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1.7485 1.7445 1.5885 1.8391 1.4779 1.4805 1.353 1.0954 1.1005 1.1058 1.107 1.1002 1.1054 1.1043 1.096 1.0967 -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 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 2 2 2 3 3 4 1 1 1 1 8 2 2 2 10 10 11 3 3 3 13 13 14 5 5 16 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 3 4 5 4 5 5 6 7 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 17 103.5204 110.2648 108.3528 117.1067 99.0525 117.188 119.4482 117.8552 120.2152 116.5314 123.2447 104.8811 111.3575 111.185 110.0097 109.349 109.9368 104.9828 110.8989 110.6111 110.2037 110.4184 109.6514 121.1416 121.3227 117.5337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 6 6 6 7 7 7 8 9 8 9 8 9 10 11 12 13 14 15 16 17 16 -51.5874 -177.6264 52.9058 -85.0962 36.4557 163.4201 113.1825 -67.8572 -139.2228 39.7374 -12.3139 166.6464 171.712 52.7604 -70.2111 -173.6121 67.3832 -54.5011 179.6088 0.1305 0.7211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.014761 AuxInfo=1/0/N:8,6,7,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,4.3,5.1,8.4/rA:17P4OOO1C3CCC3HHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.628900 0.000000 1.629276 2.531594 0.000000 1.509064 2.579348 2.592127 0.000000 1.747805 2.697948 2.671898 2.833155 0.000000 2.651137 1.417919 2.955367 3.893337 3.210657 0.000000 2.626037 3.121421 1.417798 3.062877 4.022707 3.549602 0.000000 2.707037 3.548410 3.906453 3.294569 1.336601 4.203102 5.194722 0.000000 2.474368 3.241288 2.815261 3.747223 1.086144 3.311065 4.224486 2.080963 0.000000 3.560943 2.045668 3.954235 4.615536 4.163343 1.092903 4.332690 5.003041 4.312778 0.000000 2.934095 2.072836 2.605894 4.189951 3.651216 1.092177 2.968633 4.829793 3.566841 1.774944 0.000000 2.917041 2.069598 3.311373 4.306438 2.825305 1.092532 4.217942 3.735303 2.706739 1.775478 1.789513 0.000000 3.541968 3.974225 2.048746 4.112269 4.704729 4.087464 1.092701 5.953710 4.680169 4.855155 3.269949 4.686694 0.000000 2.817108 2.728454 2.072897 3.229990 4.369153 3.116281 1.092829 5.501620 4.653504 3.677806 2.575592 3.999127 1.779856 0.000000 2.954785 3.723325 2.060033 2.852382 4.421937 4.431013 1.093023 5.440360 4.779322 5.191368 3.985176 5.094330 1.780068 1.788096 0.000000 3.710373 4.471783 4.743311 4.362219 2.106401 4.916400 6.097686 1.084161 2.398839 5.691641 5.538217 4.253582 6.765216 6.452467 6.386040 0.000000 2.881286 3.669111 4.316827 2.984016 2.112175 4.596540 5.444829 1.083984 3.058818 5.283680 5.305168 4.314234 6.329855 5.663497 5.536193 1.860770 0.000000 2.3016727 1.5213241 1.2163396 -9.94634 -9.93697 -9.93060 -6.46725 -4.68376 -4.68303 -4.68084 -1.01479 -0.95956 -0.89641 -0.74762 -0.67389 -0.64701 -0.58367 -0.51535 -0.48222 -0.47858 -0.43488 -0.42843 -0.41129 -0.40063 -0.39488 -0.36907 -0.33904 -0.31677 -0.29406 -0.27770 -0.25926 -0.25355 -0.23420 -0.23247 -0.08088 0.02186 0.03332 0.07066 0.09262 0.10201 0.11216 0.11999 0.12583 0.13986 0.15048 0.16482 0.16873 0.18839 0.19423 0.20381 0.22048 0.22663 0.25093 0.27750 0.27972 0.29989 0.30777 0.32033 0.34503 0.35963 0.37925 0.43719 0.46107 0.49390 0.53361 0.55070 0.59674 0.63970 0.67373 0.67836 0.69194 0.75414 0.79182 0.82838 0.84148 0.86874 0.90314 0.90938 0.92996 0.99743 1.02295 1.06000 1.06967 1.10064 1.11470 1.13357 1.16270 1.18791 1.32322 1.54449 1.57527 1.73652 4.65166 4.76230 4.77631 6.25584 22.38355 22.49623 22.52569 22.65545 41.47136 41.53379 41.58152 166.63465 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 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 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0.00928 -0.02895 0.00318 -0.00452 0.01064 -0.00003 0.00002 0.00005 0.00000 0.00001 0.00002 -0.00050 -0.00028 -0.00037 -0.00014 0.00015 -0.00034 0.00035 -0.00031 0.00134 0.06747 -0.04855 -0.01443 0.11823 0.06265 0.07385 -0.05684 0.14227 0.00028 -0.07130 0.01276 -0.06837 -0.17402 0.08106 0.01005 -0.02361 0.02185 -0.04025 -0.01393 0.02005 -0.00244 -0.00349 -0.00122 -0.05962 0.00870 -0.02104 -0.01301 -0.08275 -0.00894 -0.03709 -0.07057 -0.03887 -0.01911 0.03416 -0.04171 -0.02891 -0.11242 0.00119 0.02788 -0.00728 -0.07231 0.10641 -0.00741 0.01054 0.00428 -0.07757 0.02303 0.02987 0.08477 0.04757 -0.11637 -0.10804 0.06716 0.10479 0.09484 0.04729 0.07487 -0.00919 -0.11044 -0.10825 0.15257 -0.05297 -0.04019 0.14110 0.05005 -0.07378 0.43006 -0.11295 -0.63944 0.67451 0.54108 -0.26580 -0.22362 0.05961 0.27736 0.82357 -0.10222 0.04591 0.04146 -0.00530 0.01226 -0.03545 0.02491 0.02864 0.00004 -0.00016 -0.00763 -0.00307 0.00204 -0.00204 0.00485 0.00018 0.00043 -0.00023 -0.00032 0.00006 0.00041 0.00293 0.00106 0.00312 0.00318 -0.00254 0.00440 0.00056 0.01523 0.01534 -0.00620 -0.01646 -0.00132 0.04136 0.02947 0.03612 -0.02846 0.09848 -0.02060 -0.04420 0.00323 -0.05433 -0.10012 0.06783 0.01466 -0.00958 -0.00021 -0.03120 -0.01855 -0.01469 0.02128 -0.02122 0.25391 -0.34449 0.26217 -0.26500 -0.00908 -0.66954 0.11238 0.08585 -0.99717 -0.43965 -0.07917 0.30305 -0.61618 -0.08179 -0.91545 0.20123 0.47312 0.08167 -0.63436 1.13655 0.39300 0.79632 -0.19135 0.91845 -0.01153 0.80577 -0.56071 0.70320 -1.44683 -0.81732 -0.03692 2.34405 0.91661 0.18407 0.71164 0.24470 0.06752 -0.45206 0.16974 0.63358 0.31103 0.13913 -0.46636 -0.15478 -0.84837 0.49410 1.36032 -1.32677 -1.18377 0.72034 0.60673 0.49967 -1.22271 -2.83210 0.60021 0.09053 0.00327 -0.00169 -0.20094 0.43902 -0.16927 -0.11785 0.01398 -0.01524 0.05428 0.03888 0.02621 0.00721 -0.03475 -0.00003 0.00006 0.00003 0.00001 0.00000 0.00003 -0.00033 -0.00012 -0.00036 -0.00009 0.00008 -0.00019 0.00131 0.00052 0.00307 0.06750 -0.04306 -0.01427 0.10033 0.10909 -0.04155 0.10765 0.02828 -0.04480 -0.00657 0.00733 -0.08962 0.20003 -0.09346 -0.00656 0.01881 -0.01462 0.03287 0.01194 -0.01458 0.00068 0.00183 0.02226 0.00701 0.03186 0.00724 0.07062 0.02191 0.05020 0.07700 -0.03035 0.02826 0.00128 -0.03162 -0.11079 -0.00854 -0.08027 -0.02282 -0.03386 -0.05658 0.00228 -0.03010 0.01051 -0.09407 0.02809 -0.12702 -0.05146 -0.08344 0.06480 0.00666 -0.01252 -0.05000 0.10644 -0.02055 0.02643 0.07421 0.02469 -0.01454 -0.08474 0.04535 0.06991 -0.08226 -0.06449 0.15232 0.20136 -0.15316 0.46018 0.01354 -0.04564 0.21416 0.03335 -0.09127 -0.03886 0.92933 -0.93079 -0.54510 0.09624 0.01911 0.10360 -0.00466 0.00176 -0.03358 0.03161 0.01983 0.00086 -0.00060 -0.00687 0.00106 0.00286 -0.00412 0.00558 0.00003 -0.00059 0.00006 -0.00005 -0.00005 -0.00015 0.00064 -0.00148 -0.00007 -0.00113 0.00119 -0.00194 -0.00124 -0.01248 -0.00469 0.02848 -0.01411 -0.00912 0.02819 0.03536 -0.01434 0.04239 0.00012 -0.00926 -0.00591 0.01326 -0.06387 0.10796 -0.06822 -0.01426 0.00392 0.00153 0.00118 0.01809 0.02502 0.01385 0.00534 0.12841 -0.07259 0.25186 0.06585 0.48957 -0.06223 0.38801 0.32385 -0.45590 0.17659 -0.12809 -0.28095 -1.09888 -0.24427 -1.02282 -0.38398 -0.41116 -0.59485 0.11730 -0.51955 -0.30851 -1.30201 0.37272 -1.84129 -0.15848 -1.10887 0.97023 -0.58161 1.23700 0.58317 0.34718 -2.09492 -0.79793 -0.15109 -0.66508 -0.02886 0.34609 0.10332 -0.54199 0.44994 0.35012 -0.71756 -0.60893 0.41702 -0.77896 -0.23521 -0.03395 -0.26401 0.10480 0.03155 -0.09441 -1.99473 2.16281 2.61741 -0.66526 0.04441 -0.44330 -0.01520 0.10809 -0.15243 -0.03063 0.00692 -0.00645 0.00783 0.06362 -0.03498 -0.02136 0.02840 -0.00508 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74218 1.22741 0.95245 1.02826 1.03539 0.16870 1.83262 1.83210 1.83215 0.16417 0.16475 0.16477 0.60925 0.58923 0.59267 0.30952 0.19766 0.19135 1.13220 0.85958 0.92111 0.93294 1.29126 1.02194 1.17772 0.50253 0.22243 0.43169 1.13216 0.85963 0.91559 0.94264 1.00256 1.30108 1.19533 0.22489 0.51344 0.45271 1.13257 0.85914 0.95672 0.99604 1.19980 1.08271 1.09829 0.48770 0.40503 0.39855 1.17426 0.81416 0.75567 0.54177 0.93742 0.81620 0.93880 0.03670 0.27264 0.17777 1.17427 0.81437 0.74784 0.66293 0.96486 0.81605 0.88875 0.17513 0.11310 0.16047 1.17427 0.81437 0.74860 0.65561 0.72474 0.98063 0.96161 0.06665 0.19359 0.18547 1.17449 0.81420 0.76806 0.56489 0.94358 0.71294 0.94291 0.08580 0.20783 0.22104 0.51015 0.21150 0.51536 0.23752 0.51846 0.24605 0.52036 0.25547 0.51619 0.24945 0.51801 0.25303 0.51482 0.22879 0.51575 0.24501 0.51362 0.22146 0.3488 3.0605 -3.3829 4.5751 -42.1217 -56.2336 -62.1655 0.3733 -0.9510 0.9893 11.3853 -2.7267 -8.6586 0.3733 -0.9510 0.9893 9.6136 18.5923 -8.9639 -8.5176 -6.2445 -4.8425 6.2605 6.5701 -6.2250 -1.8864 -662.7567 -422.5750 -231.7125 7.2398 0.6944 -4.4709 17.9446 -3.6016 7.6635 -204.1925 -154.7380 -124.6291 -1.2377 -1.7850 1.9947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.014761 AuxInfo=1/0/N:8,6,7,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,4.3,5.1,8.4/rA:17P4OOO1C3CCC3HHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.748519 0.000000 1.744512 2.743522 0.000000 1.588461 2.739439 2.844612 0.000000 1.839133 2.909433 2.726783 2.928353 0.000000 2.789719 1.477924 3.183115 4.106277 3.364766 0.000000 2.765649 3.509631 1.480519 3.274339 4.122896 4.063569 0.000000 2.778060 3.882971 3.898074 3.266619 1.353018 4.506558 5.184882 0.000000 2.526287 3.282865 2.847271 3.870385 1.095407 3.253178 4.327203 2.157684 0.000000 3.676934 2.056865 4.110330 4.788876 4.390851 1.100480 4.759373 5.446278 4.322424 0.000000 2.998382 2.144184 2.737595 4.421022 3.609678 1.105831 3.519114 4.900635 3.297983 1.807414 0.000000 3.132738 2.142927 3.682550 4.521434 3.070618 1.106983 4.814466 4.100890 2.789012 1.801030 1.811932 0.000000 3.663754 4.408492 2.060222 4.288526 4.735480 4.702680 1.100171 5.835450 4.739551 5.413363 3.950705 5.395526 0.000000 3.075077 3.256338 2.140435 3.560031 4.642931 3.759256 1.105407 5.754340 4.847238 4.227882 3.248780 4.689174 1.808953 0.000000 2.966738 3.981724 2.135977 2.921503 4.387439 4.824445 1.104273 5.227552 4.806920 5.511391 4.447834 5.544366 1.810381 1.806201 0.000000 3.805700 4.805469 4.753329 4.355961 2.136734 5.221419 6.101860 1.095993 2.520457 6.161109 5.593395 4.629748 6.649342 6.717226 6.188040 0.000000 2.922436 4.073236 4.271049 2.841129 2.139187 4.988425 5.362590 1.096680 3.130803 5.838008 5.471900 4.731686 6.129106 5.894582 5.202105 1.874876 0.000000 1.8752393 1.4434480 1.1236314 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12129 LenC2= 2403 LenP2D= 8235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.50D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -723.750586676211 -723.545815747970 0.204770928240 -723.921427015683 -0.375611267712 -724.060063347224 -0.138636331541 -724.096740455855 -0.036677108631 -724.102630812835 -0.005890356980 -724.103020990080 -0.000390177245 -724.103194347761 -0.000173357681 -724.103201505635 -0.000007157875 -724.103202765049 -0.000001259414 -724.103300631199 -0.000097866150 -724.103300696134 -0.000000064935 -724.103300708952 -0.000000012817 -724.103300778391 -0.000000069439 -724.103300783734 -0.000000005344 -724.103300784106 -0.000000000372 -724.103300784126 -0.000000000020 -724.103300784139 -0.000000000013 -724.103300784 18 7.224256786136e+02 -2.729951144241e+03 7.728526634834e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17076475. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37238536e-01 1.20407913e+00 -1.33091816e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 15 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 0.013828093 -0.001354377 -0.012852739 -0.010047255 0.034866960 0.041506986 -0.008203843 0.002022893 -0.058292047 0.009731222 -0.055382706 0.061255584 0.017572940 0.004295290 -0.029425576 -0.005107574 0.020882508 -0.007530484 -0.023219216 -0.009311203 0.004143520 0.010507735 -0.002554602 0.006782326 -0.006257630 0.001774456 -0.006079049 -0.000137428 0.002964821 0.004855987 -0.006413150 0.000050192 -0.007818615 0.005873215 0.005346884 -0.008136440 -0.000938322 0.000709035 -0.006157608 -0.005027086 0.004553262 0.007842436 -0.002915030 -0.006130908 0.005146703 0.007263333 0.001488636 -0.002688126 0.003489996 -0.004221141 0.007447142 0.061255584 0.018262487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -724.134919368872 -724.134964447563 -0.000045078691 -724.134961700695 0.000002746868 -724.134965085889 -0.000003385194 -724.134965060334 0.000000025555 -724.134965131898 -0.000000071564 -724.134965133011 -0.000000001113 -724.134965133054 -0.000000000043 -724.134965133061 -0.000000000008 -724.134965133068 -0.000000000006 -724.134965133 10 7.212974337395e+02 -2.679749855169e+03 7.486879746320e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17073877. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 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 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 -76.488227 -18.791036 -18.786059 -18.738952 -9.953605 -9.950371 -9.940010 -9.937087 -6.459809 -4.676807 -4.676194 -4.674283 -0.960411 -0.923727 -0.873691 -0.732212 -0.654309 -0.632176 -0.576277 -0.509115 -0.461032 -0.456898 -0.421186 -0.411414 -0.399894 -0.396205 -0.386130 -0.368687 -0.337901 -0.311439 -0.295861 -0.273691 -0.251896 -0.246273 -0.234301 -0.233241 -0.079936 -0.034671 0.020292 0.041734 0.061952 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74227 1.22728 0.95423 1.02705 1.04314 0.29005 1.83026 1.82931 1.83024 0.16511 0.16542 0.16484 0.57134 0.55285 0.57205 0.33189 0.23142 0.18116 1.13247 0.85934 0.94195 0.95183 1.29138 0.97191 1.12394 0.51736 0.26656 0.42871 1.13245 0.85939 0.93816 0.95375 1.01217 1.25541 1.12621 0.29364 0.49202 0.46489 1.13273 0.85903 0.96726 1.01145 1.19077 1.06838 1.05056 0.50921 0.42889 0.40652 1.17441 0.81421 0.75545 0.56720 0.89780 0.83208 0.89074 0.05519 0.25083 0.18579 1.17437 0.81440 0.74843 0.67482 0.95958 0.79314 0.87368 0.19017 0.11291 0.15713 1.17438 0.81440 0.74944 0.67015 0.73359 0.92574 0.96355 0.08262 0.17563 0.19416 1.17451 0.81425 0.76647 0.57691 0.92009 0.75887 0.90459 0.09277 0.20387 0.22060 0.50650 0.22871 0.51134 0.24081 0.51063 0.25387 0.51328 0.26459 0.51203 0.25090 0.51211 0.25772 0.50965 0.23910 0.50986 0.25767 0.50620 0.22787 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O C C C C H H H H H H H H H 1.290096 -0.485447 -0.528073 -0.624802 -0.423699 -0.498629 -0.483660 -0.432947 0.264789 0.247853 0.235497 0.222135 0.237073 0.230170 0.251254 0.232462 0.265929 0.00000 2.99952687e-02 8.55836219e-01 -1.45078736e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0762 2.1753 -3.6875 4.2820 -42.9697 -53.0127 -63.8894 0.6988 -1.3560 0.2014 10.3209 0.2779 -10.5988 0.6988 -1.3560 0.2014 8.7677 8.4051 -20.3196 -8.8850 -15.7381 -8.9714 4.7500 1.9134 -9.4980 -2.6798 -669.9340 -492.2722 -279.0755 3.6709 -3.6481 -2.2042 2.7719 1.0732 -1.5161 -210.2141 -162.6037 -146.6565 -0.6808 1.5468 6.9786 0 -724.1349651 5.527E-9 3.172E-5 7.6733424,0.2065937,-7.8799361,0.5195738,-1.008116,0.1497642 C01 [X(C4H9O3P1)] 0.0299953 0.8558362 -1.4507874 @ -0.000025781 0.000042501 -0.000086552 0.000113199 0.000014408 -0.000023266 0.000003723 0.000060429 0.000013164 -0.000016500 -0.000074072 0.000064355 -0.000045735 -0.000000766 0.000034451 -0.000026883 0.000012345 0.000005666 -0.000021387 -0.000075946 0.000016178 0.000016432 0.000005133 -0.000016111 0.000007545 0.000000151 -0.000017092 -0.000021381 -0.000011227 0.000004125 -0.000008328 -0.000001156 -0.000001025 -0.000004231 0.000001275 0.000018488 0.000003124 0.000012856 0.000002108 0.000007038 -0.000009649 0.000013490 0.000006964 -0.000003215 -0.000003543 0.000001755 0.000019846 -0.000012100 0.000010444 0.000007087 -0.000012337 127.014761 AuxInfo=1/0/N:8,6,7,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,4.3,5.1,8.4/rA:17P4OOO1C3CCC3HHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000078376 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H9O3P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 127.014761 0 1 AuxInfo=1/0/N:8,6,7,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,4.3,5.1,8.4/rA:17P4OOO1C3CCC3HHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6402.inp" -scrdir="/scratch/" chk=000078376-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 000078376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 (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| 0.000121 0.000041 0.067483 0.018070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.139713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 485.6294450985 106 240 106 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.014761 AuxInfo=1/0/N:8,6,7,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,4.3,5.1,8.4/rA:17P4OOO1C3CCC3HHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.748519 0.000000 1.744512 2.743522 0.000000 1.588462 2.739440 2.844613 0.000000 1.839134 2.909433 2.726784 2.928354 0.000000 2.789718 1.477923 3.183115 4.106278 3.364766 0.000000 2.765648 3.509632 1.480519 3.274340 4.122896 4.063569 0.000000 2.778060 3.882970 3.898075 3.266619 1.353018 4.506558 5.184882 0.000000 2.526286 3.282865 2.847272 3.870386 1.095406 3.253177 4.327203 2.157684 0.000000 3.676935 2.056865 4.110330 4.788877 4.390851 1.100481 4.759374 5.446278 4.322425 0.000000 2.998382 2.144184 2.737595 4.421022 3.609678 1.105831 3.519114 4.900635 3.297983 1.807415 0.000000 3.132738 2.142927 3.682550 4.521435 3.070618 1.106983 4.814466 4.100890 2.789011 1.801031 1.811931 0.000000 3.663753 4.408493 2.060221 4.288527 4.735480 4.702680 1.100172 5.835450 4.739551 5.413364 3.950706 5.395526 0.000000 3.075077 3.256338 2.140435 3.560031 4.642931 3.759256 1.105408 5.754340 4.847238 4.227882 3.248780 4.689174 1.808954 0.000000 2.966738 3.981724 2.135977 2.921504 4.387439 4.824446 1.104273 5.227552 4.806919 5.511392 4.447834 5.544366 1.810381 1.806202 0.000000 3.805700 4.805469 4.753330 4.355961 2.136735 5.221419 6.101861 1.095993 2.520458 6.161110 5.593395 4.629749 6.649342 6.717227 6.188040 0.000000 2.922436 4.073235 4.271049 2.841129 2.139187 4.988425 5.362590 1.096679 3.130803 5.838008 5.471899 4.731685 6.129105 5.894582 5.202104 1.874876 0.000000 C4H9O3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.014761 AuxInfo=1/0/N:8,6,7,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,4.3,5.1,8.4/rA:17P4OOO1C3CCC3HHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; 1.8752390 1.4434479 1.1236313 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= 2485 NPrTT= 12129 LenC2= 2403 LenP2D= 8235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.50D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -723.777708255988 -723.415605834296 0.362102421692 -723.842569570379 -0.426963736083 -724.056856609631 -0.214287039252 -724.119396444297 -0.062539834666 -724.133284672040 -0.013888227742 -724.134330778563 -0.001046106524 -724.134713861367 -0.000383082804 -724.134729642050 -0.000015780683 -724.134735729047 -0.000006086998 -724.134737398189 -0.000001669142 -724.134967650751 -0.000230252562 -724.134967866813 -0.000000216063 -724.134967802702 0.000000064111 -724.134967909177 -0.000000106475 -724.134967917064 -0.000000007887 -724.134967918073 -0.000000001010 -724.134967918205 -0.000000000132 -724.134967918213 -0.000000000008 -724.134967918209 0.000000000004 -724.134967918 20 7.212973755791e+02 -2.679749637473e+03 7.486878488773e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17074053. IVT= 53740 IEndB= 53740 NGot= 402653184 MDV= 386516489 LenX= 386516489 LenY= 386504812 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17065445. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.67D-15 1.85D-09 XBig12= 1.27D+02 6.37D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.67D-15 1.85D-09 XBig12= 3.82D+01 1.08D+00. 51 vectors produced by pass 2 Test12= 4.67D-15 1.85D-09 XBig12= 1.48D-01 4.82D-02. 51 vectors produced by pass 3 Test12= 4.67D-15 1.85D-09 XBig12= 3.12D-05 8.13D-04. 29 vectors produced by pass 4 Test12= 4.67D-15 1.85D-09 XBig12= 2.49D-09 6.14D-06. 4 vectors produced by pass 5 Test12= 4.67D-15 1.85D-09 XBig12= 2.76D-13 5.92D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 237 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.100 -5.455 71.464 0.895 -5.813 62.992 148.033 -18.388 120.509 10.869 -21.859 127.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT303.800S 2017-06-13T11:16:35.000+02:00 -76.48823 -18.79103 -18.78606 -18.73895 -9.95361 -9.95037 -9.94002 -9.93709 -6.45981 -4.67681 -4.67620 -4.67429 -0.96041 -0.92373 -0.87369 -0.73221 -0.65431 -0.63218 -0.57628 -0.50912 -0.46103 -0.45690 -0.42119 -0.41141 -0.39989 -0.39621 -0.38613 -0.36869 -0.33790 -0.31144 -0.29586 -0.27369 -0.25189 -0.24627 -0.23430 -0.23324 -0.07994 -0.03467 0.02029 0.04174 0.06195 0.07687 0.09468 0.09798 0.11381 0.12382 0.13545 0.16165 0.16704 0.18054 0.18382 0.19856 0.22066 0.22718 0.24560 0.26584 0.27975 0.28307 0.28678 0.30147 0.33583 0.34575 0.36590 0.42896 0.44456 0.47977 0.50382 0.53287 0.57047 0.64691 0.67820 0.69613 0.71300 0.72464 0.77639 0.78874 0.82816 0.86107 0.87576 0.89217 0.91355 0.99090 1.00358 1.01784 1.05375 1.06891 1.08763 1.09846 1.13260 1.16861 1.29233 1.49776 1.54628 1.68326 4.63182 4.71890 4.73192 6.21335 22.36857 22.48106 22.50545 22.63934 41.43547 41.48990 41.53102 166.57505 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O C C C C H H H H H H H H H 1.290182 -0.485452 -0.528106 -0.624811 -0.423762 -0.498649 -0.483637 -0.432937 0.264796 0.247858 0.235493 0.222143 0.237069 0.230165 0.251254 0.232466 0.265928 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 P O O O C C C C 1.290182 -0.485452 -0.528106 -0.624811 -0.158966 0.206844 0.234851 0.065457 0.00000 -1.17534232e-02 8.12276643e-01 -1.47585341e+00 9.30999223e+01 -5.45504330e+00 7.14641318e+01 8.95389826e-01 -5.81256293e+00 6.29917930e+01 -0.0028 -0.0014 -0.0004 6.3135 11.4775 16.0834 55.3713 64.3234 91.9036 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 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 55.3657 64.2255 91.8819 96.0802 133.1204 137.2635 163.7915 197.1800 225.9059 308.2912 329.8387 391.2739 434.3286 567.3102 590.9098 673.5045 694.7036 966.0185 973.3496 986.6628 994.4824 1012.7368 1064.7478 1109.6486 1116.6827 1127.0506 1134.3948 1250.1479 1407.2919 1425.0465 1429.5816 1459.9184 1463.8513 1471.5917 1476.3086 1618.6731 2967.7346 2984.0604 3063.0250 3084.1616 3095.6065 3117.3962 3127.3785 3154.9564 3207.4563 2.9264 2.9618 2.1752 1.0325 2.4388 1.5163 2.8071 5.0220 3.4055 5.3088 5.7138 5.3095 5.2490 2.2916 4.3830 5.0587 6.0831 9.1348 7.0918 1.1447 1.5352 1.3123 5.3357 1.2453 1.2496 1.2964 1.3176 1.3017 1.1946 1.1188 1.1221 1.0485 1.0528 1.0529 1.0538 4.2798 1.0313 1.0301 1.1040 1.1046 1.0598 1.1015 1.1035 1.0959 1.1157 0.0053 0.0072 0.0108 0.0056 0.0255 0.0168 0.0444 0.1150 0.1024 0.2973 0.3663 0.4789 0.5834 0.4345 0.9017 1.3520 1.7297 5.0225 3.9586 0.6566 0.8946 0.7930 3.5640 0.9035 0.9181 0.9703 0.9990 1.1986 1.3939 1.3386 1.3511 1.3167 1.3292 1.3434 1.3532 6.6069 5.3514 5.4043 6.1027 6.1908 5.9839 6.3068 6.3588 6.4272 6.7627 4.4644 4.0894 1.8498 0.1590 4.4259 4.3052 0.8900 13.6488 13.6463 16.9909 9.2138 9.2695 16.1679 2.5844 28.7437 199.0362 116.7126 149.3316 168.6165 33.3177 21.7734 75.7215 87.8691 0.3868 1.3178 1.1881 1.2952 1.3562 26.8272 2.1410 1.5339 12.0872 7.5806 20.5555 9.2930 0.2739 55.8213 50.2985 37.8401 29.2657 3.3423 15.5546 15.4992 2.8770 4.3736 15 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.02 -0.06 -0.01 -0.07 -0.07 -0.02 -0.01 -0.10 0.00 0.01 -0.03 0.01 -0.05 -0.01 -0.04 0.22 0.00 -0.02 -0.08 0.07 0.04 0.03 0.26 0.04 -0.14 -0.22 -0.13 0.24 0.04 -0.06 0.29 0.13 -0.14 0.34 -0.11 0.14 -0.14 0.14 0.05 0.02 0.16 0.05 -0.19 0.05 0.03 0.00 0.29 0.01 0.12 0.45 0.13 -0.05 0.03 0.00 0.04 0.05 0.02 -0.06 0.05 0.01 -0.08 0.01 -0.01 -0.05 0.00 -0.02 0.19 0.11 0.03 0.09 -0.29 -0.03 -0.05 0.00 -0.02 -0.07 -0.03 -0.03 0.32 0.16 0.05 0.13 0.22 0.04 0.24 -0.03 0.03 0.17 -0.39 -0.05 -0.10 -0.45 -0.02 0.31 -0.25 -0.05 -0.06 -0.02 -0.04 -0.04 0.03 -0.01 0.00 -0.02 -0.02 0.17 0.03 0.00 -0.05 0.07 0.00 -0.06 -0.03 -0.02 0.00 -0.11 -0.04 -0.09 -0.04 0.00 -0.01 0.00 0.00 0.05 0.12 0.08 -0.05 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