Gaussian 09 GINC-KIMIK2098 CBGUSER 000142505 EM64L-G09RevD.01 17-Jul-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 337.8838399999999 0 1 AuxInfo=1/0/N:6,8,7,9,5,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)/rA:19IICCCCCCCHHHHHHHHHH/rB:;s1;s2;s3s4;s3;s3;s4s6;s4s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19246.inp" -scrdir="/scratch/" chk=000142505.chk nprocshared=8 mem=21GB #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 000142505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 127 127 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 3 4 5 6 7 5 8 9 10 11 8 12 13 9 14 15 16 17 18 19 2.0651 2.0651 1.5317 1.5416 1.5416 1.5316 1.5415 1.5416 1.0973 1.0973 1.5374 1.0968 1.0958 1.5373 1.0958 1.0969 1.0958 1.0969 1.0969 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 5 5 6 2 2 2 5 5 8 3 3 3 4 4 10 3 3 3 8 8 12 3 3 3 9 9 14 4 4 4 6 6 16 4 4 4 7 7 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 6 7 6 7 7 5 8 9 8 9 9 4 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 115.237 114.2112 114.2077 101.6394 101.6351 108.4869 115.2448 114.2169 114.2021 101.6307 101.6384 108.4835 93.86 113.5125 113.5059 113.5079 113.508 108.5192 103.1238 112.3112 112.6348 109.5286 111.6911 107.554 103.13 112.6328 112.3028 111.6873 109.5339 107.5568 103.1381 112.6367 112.309 111.6853 109.5339 107.5416 103.1344 112.3059 112.634 109.5328 111.6816 107.5549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 2 2 2 8 8 8 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 5 5 5 8 8 8 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 10 11 4 10 11 4 10 11 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 3 10 11 3 10 11 3 10 11 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 4 16 17 4 16 17 4 16 17 4 18 19 4 18 19 4 18 19 179.9968 -62.2712 62.2668 -55.9484 61.7836 -173.6784 55.9493 173.6813 -61.7807 160.2553 42.4355 -79.1873 35.5107 -82.3091 156.0681 -71.1071 171.0731 49.4503 -160.2675 79.1768 -42.4419 -35.5278 -156.0834 82.2978 71.0929 -49.4627 -171.0815 -179.9885 62.2758 -62.2601 55.9513 -61.7845 173.6796 -55.9412 -173.677 61.7871 -160.2827 79.157 -42.4493 -35.5311 -156.0914 82.3023 71.0857 -49.4746 -171.081 160.2585 42.4301 -79.1894 35.5099 -82.3184 156.0621 -71.1015 171.0701 49.4506 0.0117 121.2199 -119.7518 119.7675 -119.0243 0.004 -121.1886 0.0197 119.048 0.0118 119.7692 -121.189 121.2114 -119.0313 0.0106 -119.74 0.0174 119.0592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2628 NPrTT= 12435 LenC2= 2627 LenP2D= 9864. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 112 RedAO= T EigKep= 1.28D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00688 0.01770 0.02302 0.02590 0.02966 0.03730 0.04492 0.04841 0.05069 0.05180 0.05237 0.05311 0.05639 0.05678 0.05851 0.05952 0.06241 0.06595 0.06595 0.06597 0.06605 0.07955 0.08062 0.08339 0.08536 0.09314 0.10022 0.10430 0.13524 0.15272 0.16780 0.17922 0.24041 0.24782 0.26125 0.26205 0.26293 0.27225 0.28415 0.30274 0.33952 0.33982 0.34027 0.34032 0.34033 0.34048 0.34145 0.34154 0.34155 0.34494 RFO step: Lambda=-4.64418859D-06. 1 2 3 0.00099897 0.00000156 0.00000000 0.00000184 0.00000119 0.00000119 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 D67 D68 D69 D70 D71 D72 4.18155 4.18155 2.93852 2.94510 2.94510 2.93852 2.94510 2.94511 2.08184 2.08183 2.98539 2.08364 2.08449 2.98538 2.08449 2.08364 2.08448 2.08364 2.08363 2.08448 2.00869 1.96974 1.96972 1.79509 1.79508 1.91005 2.00870 1.96973 1.96973 1.79509 1.79508 1.91005 1.60473 1.98009 1.98008 1.98009 1.98008 1.92227 1.78294 1.93596 1.94200 1.93793 1.97672 1.88784 1.78294 1.94202 1.93594 1.97674 1.93791 1.88784 1.78294 1.94202 1.93594 1.97672 1.93791 1.88785 1.78294 1.93595 1.94200 1.93792 1.97673 1.88784 3.14158 -1.10543 1.10542 -0.99232 1.04385 -3.02849 0.99233 3.02851 -1.04383 2.81267 0.74642 -1.35605 0.63760 -1.42865 2.75206 -1.26149 2.95545 0.85298 -2.81268 1.35601 -0.74645 -0.63762 -2.75211 1.42861 1.26147 -0.85302 -2.95548 -3.14159 1.10542 -1.10542 0.99233 -1.04385 3.02850 -0.99233 -3.02850 1.04384 -2.81269 1.35601 -0.74647 -0.63762 -2.75210 1.42861 1.26146 -0.85302 -2.95549 2.81267 0.74643 -1.35603 0.63760 -1.42864 2.75209 -1.26148 2.95546 0.85300 0.00001 2.09033 -2.06482 2.06486 -2.12801 0.00003 -2.09028 0.00003 2.12807 0.00001 2.06485 -2.09029 2.09033 -2.12801 0.00003 -2.06482 0.00003 2.12807 0.00002 0.00002 -0.00003 -0.00045 -0.00045 -0.00003 -0.00045 -0.00046 -0.00012 -0.00012 0.00031 -0.00019 -0.00010 0.00031 -0.00010 -0.00019 -0.00010 -0.00019 -0.00019 -0.00010 0.00002 -0.00008 -0.00008 0.00004 0.00004 0.00009 0.00002 -0.00008 -0.00008 0.00004 0.00004 0.00009 -0.00006 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00005 0.00005 0.00014 -0.00004 -0.00011 0.00001 -0.00005 0.00014 0.00005 -0.00011 -0.00004 0.00001 -0.00005 0.00014 0.00005 -0.00011 -0.00004 0.00001 -0.00005 0.00005 0.00014 -0.00004 -0.00011 0.00001 0.00000 -0.00001 0.00001 -0.00006 -0.00007 -0.00005 0.00006 0.00005 0.00007 0.00005 0.00010 -0.00004 0.00005 0.00010 -0.00004 -0.00005 0.00000 -0.00014 -0.00005 0.00004 -0.00010 -0.00005 0.00004 -0.00010 0.00005 0.00014 0.00000 0.00000 0.00001 -0.00001 0.00006 0.00007 0.00005 -0.00006 -0.00005 -0.00007 -0.00005 0.00004 -0.00010 -0.00005 0.00004 -0.00010 0.00005 0.00014 0.00000 0.00005 0.00010 -0.00004 0.00005 0.00010 -0.00004 -0.00005 0.00000 -0.00014 0.00000 0.00009 -0.00001 0.00001 0.00010 0.00000 -0.00009 0.00000 -0.00010 0.00000 0.00001 -0.00009 0.00009 0.00010 0.00000 -0.00001 0.00000 -0.00010 0.00296 0.00296 -0.00066 -0.00092 -0.00092 -0.00066 -0.00091 -0.00092 -0.00058 -0.00058 0.00053 -0.00035 -0.00036 0.00054 -0.00036 -0.00035 -0.00036 -0.00035 -0.00035 -0.00036 0.00025 -0.00074 -0.00073 0.00003 0.00003 0.00137 0.00024 -0.00073 -0.00073 0.00003 0.00003 0.00137 -0.00043 -0.00032 -0.00031 -0.00032 -0.00032 0.00133 -0.00034 0.00013 -0.00017 -0.00022 -0.00019 0.00072 -0.00034 -0.00017 0.00014 -0.00019 -0.00022 0.00072 -0.00034 -0.00018 0.00014 -0.00019 -0.00022 0.00072 -0.00034 0.00013 -0.00017 -0.00022 -0.00019 0.00072 0.00000 -0.00065 0.00065 -0.00075 -0.00141 -0.00010 0.00075 0.00010 0.00140 0.00038 0.00077 -0.00012 0.00048 0.00086 -0.00003 -0.00006 0.00032 -0.00057 -0.00037 0.00014 -0.00075 -0.00046 0.00005 -0.00085 0.00007 0.00058 -0.00031 0.00000 0.00065 -0.00065 0.00075 0.00140 0.00010 -0.00075 -0.00010 -0.00140 -0.00037 0.00014 -0.00075 -0.00047 0.00004 -0.00085 0.00007 0.00058 -0.00031 0.00038 0.00077 -0.00013 0.00048 0.00087 -0.00003 -0.00006 0.00033 -0.00057 0.00000 -0.00052 0.00012 -0.00014 -0.00066 -0.00001 0.00050 -0.00002 0.00063 -0.00001 -0.00014 0.00050 -0.00052 -0.00066 -0.00001 0.00012 -0.00002 0.00062 -0.00033 -0.00034 0.00044 -0.00110 -0.00110 0.00045 -0.00110 -0.00111 0.00002 0.00002 0.00138 -0.00036 -0.00004 0.00139 -0.00004 -0.00036 -0.00004 -0.00036 -0.00036 -0.00004 0.00016 -0.00069 -0.00069 0.00080 0.00080 -0.00013 0.00015 -0.00069 -0.00070 0.00081 0.00080 -0.00014 -0.00114 0.00037 0.00037 0.00037 0.00038 -0.00037 -0.00045 0.00063 0.00215 -0.00091 -0.00135 -0.00004 -0.00045 0.00214 0.00064 -0.00135 -0.00090 -0.00004 -0.00046 0.00215 0.00064 -0.00135 -0.00090 -0.00005 -0.00045 0.00063 0.00216 -0.00090 -0.00135 -0.00004 0.00000 -0.00006 0.00006 -0.00021 -0.00027 -0.00015 0.00021 0.00015 0.00026 0.00081 0.00182 0.00000 0.00048 0.00149 -0.00033 -0.00073 0.00028 -0.00154 -0.00080 0.00002 -0.00181 -0.00046 0.00035 -0.00147 0.00074 0.00156 -0.00027 0.00000 0.00006 -0.00007 0.00020 0.00026 0.00014 -0.00021 -0.00015 -0.00028 -0.00078 0.00002 -0.00179 -0.00045 0.00036 -0.00146 0.00076 0.00157 -0.00025 0.00080 0.00181 -0.00001 0.00046 0.00148 -0.00034 -0.00075 0.00026 -0.00156 -0.00002 0.00161 -0.00010 0.00006 0.00168 -0.00002 -0.00164 -0.00002 -0.00173 0.00000 0.00007 -0.00163 0.00162 0.00169 -0.00002 -0.00009 -0.00001 -0.00172 0.00263 0.00263 -0.00021 -0.00202 -0.00202 -0.00021 -0.00202 -0.00203 -0.00057 -0.00056 0.00192 -0.00071 -0.00040 0.00192 -0.00040 -0.00071 -0.00040 -0.00071 -0.00071 -0.00040 0.00041 -0.00143 -0.00142 0.00082 0.00083 0.00124 0.00040 -0.00143 -0.00143 0.00083 0.00083 0.00123 -0.00156 0.00005 0.00005 0.00006 0.00006 0.00096 -0.00079 0.00076 0.00198 -0.00113 -0.00154 0.00068 -0.00079 0.00197 0.00078 -0.00155 -0.00112 0.00068 -0.00079 0.00197 0.00077 -0.00154 -0.00112 0.00067 -0.00079 0.00076 0.00199 -0.00113 -0.00154 0.00068 0.00000 -0.00071 0.00071 -0.00096 -0.00167 -0.00025 0.00095 0.00024 0.00166 0.00119 0.00259 -0.00012 0.00095 0.00236 -0.00036 -0.00079 0.00061 -0.00211 -0.00117 0.00016 -0.00256 -0.00093 0.00040 -0.00232 0.00082 0.00214 -0.00057 -0.00001 0.00071 -0.00072 0.00095 0.00166 0.00024 -0.00096 -0.00025 -0.00168 -0.00115 0.00017 -0.00254 -0.00092 0.00040 -0.00231 0.00083 0.00215 -0.00055 0.00118 0.00258 -0.00014 0.00094 0.00235 -0.00037 -0.00081 0.00059 -0.00213 -0.00002 0.00109 0.00002 -0.00008 0.00103 -0.00003 -0.00114 -0.00004 -0.00110 -0.00001 -0.00007 -0.00113 0.00109 0.00103 -0.00003 0.00003 -0.00003 -0.00109 4.18418 4.18418 2.93831 2.94308 2.94308 2.93831 2.94308 2.94308 2.08127 2.08127 2.98731 2.08293 2.08408 2.98730 2.08408 2.08293 2.08408 2.08293 2.08293 2.08408 2.00910 1.96831 1.96830 1.79592 1.79591 1.91128 2.00910 1.96831 1.96830 1.79592 1.79592 1.91128 1.60317 1.98014 1.98013 1.98014 1.98013 1.92322 1.78215 1.93672 1.94398 1.93680 1.97518 1.88852 1.78215 1.94399 1.93671 1.97519 1.93679 1.88852 1.78215 1.94399 1.93672 1.97518 1.93680 1.88852 1.78214 1.93671 1.94399 1.93680 1.97519 1.88852 3.14158 -1.10614 1.10613 -0.99329 1.04218 -3.02874 0.99329 3.02875 -1.04217 2.81386 0.74902 -1.35617 0.63855 -1.42629 2.75171 -1.26228 2.95606 0.85087 -2.81385 1.35617 -0.74901 -0.63855 -2.75172 1.42629 1.26229 -0.85088 -2.95606 3.14159 1.10613 -1.10614 0.99328 -1.04218 3.02874 -0.99329 -3.02876 1.04217 -2.81385 1.35618 -0.74901 -0.63854 -2.75170 1.42630 1.26230 -0.85086 -2.95605 2.81385 0.74901 -1.35617 0.63855 -1.42629 2.75171 -1.26229 2.95605 0.85088 -0.00001 2.09142 -2.06479 2.06478 -2.12698 0.00000 -2.09143 0.00000 2.12698 0.00000 2.06478 -2.09143 2.09143 -2.12698 0.00000 -2.06478 0.00000 2.12698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000456 0.000114 0.004515 0.001000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.187866e-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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 3 4 5 6 7 5 8 9 10 11 8 12 13 9 14 15 16 17 18 19 2.2128 2.2128 1.555 1.5585 1.5585 1.555 1.5585 1.5585 1.1017 1.1017 1.5798 1.1026 1.1031 1.5798 1.1031 1.1026 1.1031 1.1026 1.1026 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 1 1 1 5 5 6 2 2 2 5 5 8 3 3 3 4 4 10 3 3 3 8 8 12 3 3 3 9 9 14 4 4 4 6 6 16 4 4 4 7 7 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 6 7 6 7 7 5 8 9 8 9 9 4 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 115.0897 112.8579 112.8569 102.8513 102.8508 109.4378 115.0902 112.8574 112.8572 102.8508 102.8508 109.4378 91.9443 113.4506 113.4504 113.4505 113.4501 110.1378 102.1547 110.9223 111.2685 111.035 113.2577 108.1655 102.155 111.2695 110.9211 113.2586 111.0343 108.1652 102.155 111.2693 110.9214 113.2579 111.0342 108.1658 102.1549 110.922 111.2683 111.0348 113.2584 108.1652 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 D66 D67 D68 D69 D70 D71 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 2 2 2 8 8 8 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 5 5 5 8 8 8 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 10 11 4 10 11 4 10 11 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 3 10 11 3 10 11 3 10 11 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 4 16 17 4 16 17 4 16 17 4 18 19 4 18 19 4 18 179.9995 -63.3362 63.3357 -56.8559 59.8084 -173.5197 56.8565 173.5208 -59.8073 161.1542 42.7669 -77.6958 36.5316 -81.8557 157.6816 -72.278 169.3348 48.8721 -161.1544 77.6939 -42.7683 -36.5327 -157.6844 81.8533 72.2772 -48.8745 -169.3367 180.0003 63.3359 -63.3358 56.8563 -59.8081 173.5202 -56.8561 -173.5205 59.8079 -161.1555 77.6937 -42.7694 -36.5329 -157.6837 81.8532 72.2765 -48.8743 -169.3373 161.1544 42.7673 -77.6947 36.532 -81.8551 157.6829 -72.2775 169.3355 48.8734 0.0008 119.7671 -118.3052 118.3079 -121.9257 0.0019 -119.7644 0.0019 121.9296 0.0004 118.3073 -119.765 119.7673 -121.9258 0.0019 -118.3052 0.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 0 337.8838399999999 AuxInfo=1/0/N:6,8,7,9,5,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)/rA:19IICCCCCCCHHHHHHHHHH/rB:;s1;s2;s3s4;s3;s3;s4s6;s4s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.075600 0.000000 2.065140 4.226184 0.000000 4.226184 2.065066 2.237800 0.000000 3.050926 3.050935 1.531683 1.531615 0.000000 3.041764 4.312059 1.541554 2.411876 2.382264 0.000000 3.041742 4.311761 1.541599 2.411823 2.382225 2.502000 0.000000 4.311838 3.041745 2.411686 1.541492 2.382016 1.537400 2.936578 0.000000 4.311866 3.041585 2.411745 1.541603 2.382231 2.936479 1.537300 2.501900 0.000000 3.297724 3.297752 2.211573 2.211457 1.097269 2.656303 3.392964 2.655974 3.392935 0.000000 3.297613 3.297641 2.211546 2.211510 1.097337 3.393006 2.656150 3.392802 2.656246 1.781300 0.000000 3.102161 4.839637 2.205281 3.153632 2.830540 1.096841 3.476375 2.166572 3.946591 2.674433 3.860031 0.000000 3.428242 5.100291 2.208462 3.182766 3.348186 1.095774 2.692696 2.193084 3.295137 3.737679 4.275151 1.768834 0.000000 3.428077 5.100180 2.208465 3.182844 3.348178 2.692763 1.095759 3.295505 2.192937 4.275171 3.737517 3.694039 2.418100 0.000000 3.102025 4.839047 2.205229 3.153449 2.830299 3.476330 1.096859 3.946579 2.166564 3.859756 2.673975 4.349300 3.694026 1.768868 0.000000 5.100339 3.427983 3.182775 2.208433 3.348056 2.193014 3.295567 1.095777 2.692781 3.737375 4.275093 2.908272 2.347300 3.370377 4.356325 0.000000 4.839243 3.102258 3.153414 2.205211 2.830207 2.166653 3.946657 1.096859 3.476304 2.673927 3.859727 2.270800 2.908532 4.356282 4.906322 1.768710 0.000000 4.839464 3.101819 3.153632 2.205315 2.830582 3.946683 2.166593 3.476300 1.096916 3.860007 2.674404 4.906515 4.356018 2.908341 2.270800 3.694068 4.349300 0.000000 5.100184 3.428107 3.182660 2.208578 3.348222 3.295116 2.192959 2.692639 1.095883 4.275146 3.737726 4.355907 3.369521 2.347100 2.908500 2.418100 3.693997 1.768992 0.000000 2.0942540 0.2011089 0.1981154 -9.90950 -9.90949 -0.84208 -0.71810 -0.70357 -0.66795 -0.64177 -0.60240 -0.56492 -0.51960 -0.48046 -0.45641 -0.44149 -0.43540 -0.37698 -0.37599 -0.34818 -0.34206 -0.32722 -0.32702 -0.31679 -0.30231 -0.30081 -0.28069 -0.23266 -0.22861 -0.22659 -0.22091 -0.05893 -0.02692 0.02541 0.02950 0.04337 0.04527 0.04586 0.05324 0.06884 0.08642 0.08848 0.10366 0.13029 0.13352 0.14091 0.14843 0.15346 0.16911 0.17393 0.18232 0.18698 0.20377 0.21758 0.26089 0.26410 0.26771 0.28197 0.28384 0.29362 0.30802 0.31922 0.32535 0.36055 0.38582 0.40662 0.41161 0.43168 0.45554 0.45692 0.46139 0.46284 0.47565 0.47940 0.49488 0.50082 0.51779 0.55578 0.69814 0.74959 0.78874 0.84304 0.87362 0.89299 0.92417 0.93433 0.99395 1.00261 1.02114 1.02824 1.07476 1.09681 1.16144 1.17782 1.19942 1.21110 1.27004 1.33243 1.41329 1.46115 1.55497 12.76667 13.87702 22.43664 22.58793 22.59001 22.60074 22.65794 22.67795 22.68963 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 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 -9.95791 -9.95789 -9.91331 -9.90959 -9.90957 -9.90950 -9.90949 -0.84208 -0.71810 -0.70357 -0.66795 -0.64177 -0.60240 -0.56492 -0.51960 -0.48046 -0.45641 -0.44149 -0.43540 -0.37698 -0.37599 -0.34818 -0.34206 -0.32722 -0.32702 -0.31679 -0.30231 -0.30081 -0.28069 -0.23266 -0.22861 -0.22659 -0.22091 -0.05893 -0.02692 0.02541 0.02950 0.04337 0.04527 0.04586 0.05324 0.06884 0.08642 0.08848 0.10366 0.13029 0.13352 0.14091 0.14843 0.15346 0.16911 0.17393 0.18232 0.18698 0.20377 0.21758 0.26089 0.26410 0.26771 0.28197 0.28384 0.29362 0.30802 0.31922 0.32535 0.36055 0.38582 0.40662 0.41161 0.43168 0.45554 0.45692 0.46139 0.46284 0.47565 0.47940 0.49488 0.50082 0.51779 0.55578 0.69814 0.74959 0.78874 0.84304 0.87362 0.89299 0.92417 0.93433 0.99395 1.00261 1.02114 1.02824 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|18 H 1S|2S|19 H 1S|2S 1.03296 0.95865 0.77724 1.06308 1.01429 0.33753 0.82725 0.75306 0.02487 0.05396 0.04673 1.03295 0.95867 0.77722 1.06308 1.01432 0.33746 0.82723 0.75308 0.02487 0.05396 0.04673 1.17446 0.81388 0.71597 0.73087 0.78802 0.89592 0.86703 0.14063 0.15274 0.15566 1.17446 0.81388 0.71597 0.73084 0.78807 0.89594 0.86707 0.14056 0.15275 0.15567 1.17431 0.81406 0.72673 0.60317 0.82385 0.94723 0.89215 -0.02796 0.29985 0.09791 1.17428 0.81416 0.72623 0.59577 0.86690 0.88693 0.91699 0.07083 0.14547 0.18122 1.17428 0.81416 0.72623 0.59575 0.86694 0.88693 0.91697 0.07079 0.14555 0.18124 1.17428 0.81416 0.72623 0.59578 0.86690 0.88693 0.91701 0.07082 0.14546 0.18128 1.17428 0.81416 0.72622 0.59580 0.86693 0.88692 0.91691 0.07082 0.14555 0.18111 0.51471 0.21300 0.51469 0.21306 0.51731 0.22139 0.51769 0.25072 0.51770 0.25071 0.51730 0.22138 0.51769 0.25073 0.51731 0.22140 0.51728 0.22143 0.51765 0.25081 -0.0004 0.0006 1.4658 1.4658 -94.0998 -81.7248 -83.1687 0.0008 0.0010 0.0002 -7.7687 4.6063 3.1624 0.0008 0.0010 0.0002 -0.0113 0.0265 76.1606 -0.0004 0.0037 18.4649 0.0004 0.0092 23.5373 -0.0011 -2526.7954 -410.8360 -483.7522 0.0121 0.0171 0.0036 -0.0205 0.0159 -0.0177 -522.2313 -506.5470 -154.1060 0.0098 0.0060 -0.0006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.8838399999999 AuxInfo=1/0/N:6,8,7,9,5,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)/rA:19IICCCCCCCHHHHHHHHHH/rB:;s1;s2;s3s4;s3;s3;s4s6;s4s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.370966 0.000000 2.212783 4.375212 0.000000 4.375211 2.212782 2.236092 0.000000 3.198835 3.198841 1.554998 1.554997 0.000000 3.162981 4.479876 1.558481 2.441609 2.434118 0.000000 3.162964 4.479866 1.558481 2.441607 2.434109 2.544464 0.000000 4.479874 3.162972 2.441605 1.558481 2.434109 1.579801 2.995012 0.000000 4.479862 3.162972 2.441604 1.558487 2.434114 2.995004 1.579794 2.544469 0.000000 3.437240 3.437244 2.234982 2.234981 1.101661 2.694711 3.443492 2.694697 3.443496 0.000000 3.437230 3.437236 2.234977 2.234974 1.101658 3.443494 2.694685 3.443486 2.694690 1.806372 0.000000 3.168762 5.014864 2.207239 3.189747 2.863204 1.102613 3.507234 2.227555 4.005864 2.698532 3.892490 0.000000 3.501844 5.279918 2.211965 3.220755 3.398373 1.103063 2.714027 2.255821 3.352290 3.778478 4.317666 1.786300 0.000000 3.501816 5.279936 2.211975 3.220781 3.398380 2.714060 1.103062 3.352345 2.255825 4.317686 3.778456 3.703969 2.416731 0.000000 3.168728 5.014818 2.207225 3.189720 2.863159 3.507229 1.102614 4.005855 2.227541 3.892448 2.698461 4.356484 3.703949 1.786297 0.000000 5.279937 3.501820 3.220771 2.211971 3.398375 2.255822 3.352335 1.103061 2.714059 3.778465 4.317673 3.000466 2.450932 3.442094 4.419438 0.000000 5.014826 3.168754 3.189716 2.207229 2.863163 2.227546 4.005856 1.102614 3.507238 2.698474 3.892449 2.371327 3.000478 4.419448 4.960042 1.786303 0.000000 5.014834 3.168746 3.189735 2.207239 2.863189 4.005858 2.227546 3.507236 1.102611 3.892478 2.698498 4.960069 4.419398 3.000465 2.371318 3.703970 4.356491 0.000000 5.279918 3.501818 3.220758 2.211965 3.398369 3.352303 2.255822 2.714039 1.103061 4.317672 3.778455 4.419412 3.442009 2.450949 3.000477 2.416740 3.703963 1.786294 0.000000 2.0253684 0.1836797 0.1809942 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 112 112 112 112 112 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 2628 NPrTT= 12435 LenC2= 2625 LenP2D= 9824. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 112 RedAO= T EigKep= 1.28D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 112 112 112 112 112 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -295.028596701401 -295.034375075072 -0.005778373671 -295.187536012715 -0.153160937644 -295.192864764097 -0.005328751381 -295.195606677687 -0.002741913590 -295.195625157211 -0.000018479524 -295.195626086565 -0.000000929354 -295.195626164908 -0.000000078342 -295.195626167317 -0.000000002409 -295.195626167381 -0.000000000063 -295.195626167383 -0.000000000002 -295.195626167385 -0.000000000002 -295.195626167 12 2.783123094209e+02 -1.525612870628e+03 5.264951391086e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21048777. IVT= 57788 IEndB= 57788 NGot= 2818572288 MDV= 2798489545 LenX= 2798489545 LenY= 2798476560 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.44194337e-04 2.35590947e-04 5.76676161e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 53 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.041027863 -0.000005122 -0.015177039 -0.041046644 0.000004187 -0.015185225 -0.020509893 -0.000009194 0.011524076 0.020540846 -0.000024730 0.011557710 0.000013707 -0.000055700 -0.015496126 0.010312667 0.007452937 0.005995320 0.010376390 -0.007444258 0.005985452 -0.010361619 0.007518134 0.006062331 -0.010404877 -0.007490949 0.006055181 0.000005074 0.003603519 -0.001458759 0.000002837 -0.003567192 -0.001435891 0.004974505 0.001220068 -0.002955915 0.005216623 -0.001854160 0.003357952 0.005230960 0.001848781 0.003362639 0.004965998 -0.001216558 -0.002945602 -0.005221949 -0.001861275 0.003360994 -0.004957458 0.001215777 -0.002965346 -0.004955880 -0.001184360 -0.002928815 -0.005209150 0.001850095 0.003287064 0.041046644 0.010524045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -295.210890338985 -295.210935723879 -0.000045384895 -295.210929406556 0.000006317323 -295.210940208115 -0.000010801559 -295.210940553687 -0.000000345573 -295.210940592071 -0.000000038383 -295.210940592566 -0.000000000495 -295.210940592578 -0.000000000012 -295.210940592581 -0.000000000003 -295.210940593 9 2.776826501966e+02 -1.506202940834e+03 5.171641079278e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21047741. IVT= 57788 IEndB= 57788 NGot= 2818572288 MDV= 2798489545 LenX= 2798489545 LenY= 2798476560 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= 6328 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 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 -9.972156 -9.972144 -9.921003 -9.919136 -9.919118 -9.919077 -9.919069 -0.830300 -0.698990 -0.696314 -0.658350 -0.631972 -0.605086 -0.568789 -0.515546 -0.480001 -0.450390 -0.438692 -0.430719 -0.377510 -0.375386 -0.348273 -0.342113 -0.328702 -0.327547 -0.305395 -0.303412 -0.293902 -0.285631 -0.232247 -0.230456 -0.228159 -0.224576 -0.087347 -0.053058 0.027162 0.030682 0.036551 0.043922 0.044354 0.050989 0.064355 0.077511 0.086302 0.101755 0.121970 0.125485 0.135728 0.139930 0.147357 0.162879 0.171182 0.174148 0.179647 0.192812 0.213652 0.249946 0.257186 0.265159 0.284210 0.285809 0.286717 0.294322 0.315384 0.321853 0.346637 0.374132 0.395417 0.411835 0.419642 0.429827 0.434331 0.439508 0.454012 0.459304 0.471735 0.496917 0.496926 0.512167 0.592315 0.695364 0.750202 0.777171 0.821528 0.846396 0.892732 0.908646 0.936267 0.993962 0.995147 1.009907 1.025244 1.064260 1.091840 1.135420 1.150866 1.182545 1.191408 1.247054 1.281543 1.321198 1.437972 1.457050 12.403105 13.373370 22.425579 22.572469 22.584336 22.601211 22.630346 22.657224 22.664541 15.960171 15.961476 15.956094 15.957492 15.959411 15.956122 15.957001 1.250441 1.147123 1.381851 1.310929 0.595499 0.822499 1.391609 1.218168 1.339399 0.958549 0.931381 0.986474 1.090139 1.058144 1.167272 1.144879 1.282864 1.195201 0.974547 1.134338 1.060112 1.286468 0.569459 0.590132 0.601739 0.644341 1.186304 1.284350 0.309027 0.301537 0.596813 0.287601 0.240099 0.305499 1.065118 1.226817 1.176474 0.819163 1.244203 1.026210 1.115422 1.208857 1.240182 1.113919 1.234755 1.443461 1.238911 1.105839 1.492463 1.520124 1.662931 1.225053 1.229669 1.187731 1.393785 1.843662 1.336254 1.532485 1.192081 1.012972 2.052478 2.813391 1.853190 2.528991 2.285209 2.530578 2.139486 1.904701 2.242189 1.941352 1.058397 1.888675 1.096435 1.816794 1.329706 1.235878 1.644391 1.284067 2.702931 2.645576 2.832550 3.072474 3.144513 2.692745 3.024771 2.700283 2.522369 2.592420 2.591085 2.774644 2.795173 2.790857 2.653952 2.335149 2.841514 2.927397 2.809561 2.917092 57.403950 57.387358 57.414051 57.395706 57.366319 57.387864 57.342023 2.776826501966D+02 PT322.800S 2017-07-17T20:23:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I I C C C C C C C H H H H H H H H H H 0.110388 0.110434 -0.435195 -0.435203 -0.351307 -0.378783 -0.378835 -0.378841 -0.378696 0.272284 0.272254 0.261299 0.231589 0.231595 0.261313 0.231581 0.261297 0.261289 0.231536 0.00000 -9.91908 -9.91907 -0.83030 -0.69899 -0.69631 -0.65835 -0.63197 -0.60509 -0.56879 -0.51555 -0.48000 -0.45039 -0.43869 -0.43072 -0.37751 -0.37539 -0.34827 -0.34211 -0.32870 -0.32755 -0.30540 -0.30341 -0.29390 -0.28563 -0.23225 -0.23046 -0.22816 -0.22458 -0.08735 -0.05306 0.02716 0.03068 0.03655 0.04392 0.04435 0.05099 0.06436 0.07751 0.08630 0.10176 0.12197 0.12548 0.13573 0.13993 0.14736 0.16288 0.17118 0.17415 0.17965 0.19281 0.21365 0.24995 0.25719 0.26516 0.28421 0.28581 0.28672 0.29432 0.31538 0.32185 0.34664 0.37413 0.39542 0.41184 0.41964 0.42983 0.43433 0.43951 0.45401 0.45930 0.47173 0.49692 0.49693 0.51217 0.59231 0.69536 0.75020 0.77717 0.82153 0.84640 0.89273 0.90865 0.93627 0.99396 0.99515 1.00991 1.02524 1.06426 1.09184 1.13542 1.15087 1.18255 1.19141 1.24705 1.28154 1.32120 1.43797 1.45705 12.40310 13.37337 22.42558 22.57247 22.58434 22.60121 22.63035 22.65722 22.66454 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 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 -9.97216 -9.97214 -9.92100 -9.91914 -9.91912 -9.91908 -9.91907 -0.83030 -0.69899 -0.69631 -0.65835 -0.63197 -0.60509 -0.56879 -0.51555 -0.48000 -0.45039 -0.43869 -0.43072 -0.37751 -0.37539 -0.34827 -0.34211 -0.32870 -0.32755 -0.30540 -0.30341 -0.29390 -0.28563 -0.23225 -0.23046 -0.22816 -0.22458 -0.08735 -0.05306 0.02716 0.03068 0.03655 0.04392 0.04435 0.05099 0.06436 0.07751 0.08630 0.10176 0.12197 0.12548 0.13573 0.13993 0.14736 0.16288 0.17118 0.17415 0.17965 0.19281 0.21365 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|18 H 1S|2S|19 H 1S|2S 1.03611 0.95145 0.75773 1.05806 1.01255 0.37938 0.84602 0.78209 0.02351 0.05359 0.04675 1.03611 0.95145 0.75773 1.05806 1.01255 0.37938 0.84602 0.78209 0.02351 0.05359 0.04675 1.17465 0.81384 0.72229 0.72830 0.72738 0.88743 0.84993 0.20595 0.10062 0.13016 1.17465 0.81384 0.72229 0.72830 0.72738 0.88743 0.84993 0.20595 0.10062 0.13016 1.17435 0.81410 0.72839 0.61881 0.81224 0.94820 0.88533 -0.00540 0.30232 0.08975 1.17433 0.81419 0.72638 0.62408 0.85048 0.88157 0.91268 0.07844 0.14104 0.17502 1.17433 0.81419 0.72638 0.62408 0.85048 0.88161 0.91265 0.07843 0.14110 0.17497 1.17433 0.81419 0.72638 0.62408 0.85047 0.88158 0.91269 0.07843 0.14104 0.17503 1.17433 0.81419 0.72638 0.62408 0.85048 0.88161 0.91265 0.07844 0.14110 0.17496 0.51200 0.22295 0.51200 0.22295 0.51348 0.23163 0.51387 0.25940 0.51387 0.25939 0.51348 0.23163 0.51387 0.25939 0.51348 0.23163 0.51348 0.23163 0.51387 0.25939 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I I C C C C C C C H H H H H H H H H H 0.052751 0.052752 -0.340538 -0.340539 -0.368103 -0.378224 -0.378230 -0.378228 -0.378224 0.265043 0.265044 0.254886 0.226736 0.226741 0.254884 0.226740 0.254883 0.254886 0.226738 0.00000 -6.03667385e-06 1.28081518e-04 6.42797996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0003 1.6338 1.6338 -95.6006 -81.9635 -83.5122 0.0007 0.0000 -0.0002 -8.5752 5.0619 3.5133 0.0007 0.0000 -0.0002 -0.0018 0.0058 78.3405 -0.0004 0.0006 21.0247 -0.0004 0.0033 23.6256 0.0001 -2770.6674 -419.6163 -498.6040 0.0576 -0.0006 0.0688 -0.0093 -0.0006 -0.0031 -564.4730 -551.5954 -158.1833 0.0034 -0.0001 0.0208 0 -295.2109406 4.136E-9 3.71E-4 -6.3754497,3.7634078,2.6120419,0.00054,0.000009,-0.0001697 C01 [X(C7H10I2)] -0.000006 0.0001281 0.642798 @ 0.000046846 0.000000177 0.000055577 -0.000046733 0.000000068 0.000055339 -0.000888689 -0.000000183 0.000432575 0.000890188 -0.000002281 0.000433504 -0.000000585 0.000001332 -0.000296461 0.001066606 -0.000335123 -0.000284373 0.001068319 0.000332870 -0.000286941 -0.001065987 -0.000332854 -0.000286517 -0.001068775 0.000337547 -0.000286014 0.000000112 -0.000090627 0.000081198 0.000000356 0.000089537 0.000080318 -0.000181520 -0.000099155 0.000088751 -0.000208960 0.000110386 -0.000014383 -0.000209059 -0.000109478 -0.000014030 -0.000181490 0.000099345 0.000089526 0.000208334 0.000109938 -0.000013436 0.000181005 -0.000099669 0.000090073 0.000181095 0.000098670 0.000088027 0.000208934 -0.000110501 -0.000012733 337.8838399999999 AuxInfo=1/0/N:6,8,7,9,5,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)/rA:19IICCCCCCCHHHHHHHHHH/rB:;s1;s2;s3s4;s3;s3;s4s6;s4s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000142505 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10I2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 337.8838399999999 0 1 AuxInfo=1/0/N:6,8,7,9,5,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)/rA:19IICCCCCCCHHHHHHHHHH/rB:;s1;s2;s3s4;s3;s3;s4s6;s4s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21386.inp" -scrdir="/scratch/" chk=000142505-Freq.chk nprocshared=8 mem=21GB #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 000142505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 127 127 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 0 0 0 0 0 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 (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| 0.001069 0.000371 0.003673 0.001579 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.123105e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 416.1452139333 112 246 112 33 33 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.8838399999999 AuxInfo=1/0/N:6,8,7,9,5,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)/rA:19IICCCCCCCHHHHHHHHHH/rB:;s1;s2;s3s4;s3;s3;s4s6;s4s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.370967 0.000000 2.212783 4.375213 0.000000 4.375211 2.212782 2.236093 0.000000 3.198835 3.198842 1.554998 1.554998 0.000000 3.162982 4.479877 1.558482 2.441609 2.434118 0.000000 3.162964 4.479867 1.558481 2.441608 2.434110 2.544463 0.000000 4.479875 3.162972 2.441605 1.558480 2.434109 1.579802 2.995012 0.000000 4.479863 3.162972 2.441604 1.558487 2.434114 2.995003 1.579795 2.544469 0.000000 3.437240 3.437244 2.234983 2.234981 1.101661 2.694711 3.443493 2.694696 3.443496 0.000000 3.437230 3.437236 2.234977 2.234974 1.101658 3.443494 2.694686 3.443486 2.694691 1.806372 0.000000 3.168762 5.014865 2.207240 3.189747 2.863204 1.102613 3.507234 2.227556 4.005864 2.698532 3.892490 0.000000 3.501845 5.279918 2.211965 3.220755 3.398373 1.103063 2.714027 2.255822 3.352290 3.778478 4.317666 1.786300 0.000000 3.501816 5.279937 2.211975 3.220781 3.398380 2.714059 1.103062 3.352346 2.255825 4.317686 3.778456 3.703969 2.416731 0.000000 3.168728 5.014818 2.207224 3.189720 2.863159 3.507228 1.102614 4.005855 2.227541 3.892447 2.698461 4.356484 3.703949 1.786297 0.000000 5.279938 3.501821 3.220771 2.211971 3.398376 2.255823 3.352335 1.103062 2.714059 3.778465 4.317673 3.000467 2.450932 3.442093 4.419438 0.000000 5.014826 3.168754 3.189717 2.207228 2.863162 2.227547 4.005856 1.102614 3.507238 2.698473 3.892448 2.371327 3.000478 4.419447 4.960042 1.786303 0.000000 5.014834 3.168746 3.189735 2.207239 2.863189 4.005858 2.227546 3.507235 1.102611 3.892477 2.698498 4.960069 4.419398 3.000465 2.371318 3.703970 4.356490 0.000000 5.279918 3.501818 3.220758 2.211965 3.398370 3.352302 2.255822 2.714040 1.103060 4.317671 3.778455 4.419413 3.442009 2.450948 3.000477 2.416740 3.703963 1.786294 0.000000 C7H10I2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.8838399999999 AuxInfo=1/0/N:6,8,7,9,5,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)/rA:19IICCCCCCCHHHHHHHHHH/rB:;s1;s2;s3s4;s3;s3;s4s6;s4s7;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 2.0253684 0.1836797 0.1809941 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= 2628 NPrTT= 12435 LenC2= 2625 LenP2D= 9824. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 112 RedAO= T EigKep= 1.28D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 112 112 112 112 112 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -295.066981185482 -295.072964660462 -0.005983474980 -295.199262173853 -0.126297513391 -295.206252969045 -0.006990795191 -295.210900542481 -0.004647573437 -295.210937113677 -0.000036571196 -295.210940358016 -0.000003244338 -295.210940593039 -0.000000235024 -295.210940596073 -0.000000003034 -295.210940596200 -0.000000000126 -295.210940596203 -0.000000000004 -295.210940596 11 2.776826489708e+02 -1.506202880734e+03 5.171640772335e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21047925. IVT= 57972 IEndB= 57972 NGot= 2818572288 MDV= 2798489361 LenX= 2798489361 LenY= 2798476376 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571982 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21044258. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 59 vectors produced by pass 0 Test12= 4.34D-15 1.67D-09 XBig12= 2.81D+02 1.03D+01. AX will form 59 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.34D-15 1.67D-09 XBig12= 2.18D+01 1.54D+00. 57 vectors produced by pass 2 Test12= 4.34D-15 1.67D-09 XBig12= 1.64D-01 1.09D-01. 57 vectors produced by pass 3 Test12= 4.34D-15 1.67D-09 XBig12= 3.02D-05 1.12D-03. 34 vectors produced by pass 4 Test12= 4.34D-15 1.67D-09 XBig12= 5.35D-09 1.16D-05. 3 vectors produced by pass 5 Test12= 4.34D-15 1.67D-09 XBig12= 4.14D-13 9.70D-08. 2 vectors produced by pass 6 Test12= 4.34D-15 1.67D-09 XBig12= 1.49D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 269 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.657 0.029 85.470 0.010 0.001 79.620 302.175 0.000 143.060 0.000 0.000 124.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT413.300S 2017-07-17T20:25:01.000+02:00 -9.97216 -9.97214 -9.92100 -9.91914 -9.91912 -9.91908 -9.91907 -0.83030 -0.69899 -0.69631 -0.65835 -0.63197 -0.60509 -0.56879 -0.51555 -0.48000 -0.45039 -0.43869 -0.43072 -0.37751 -0.37539 -0.34827 -0.34211 -0.32870 -0.32755 -0.30540 -0.30341 -0.29390 -0.28563 -0.23225 -0.23046 -0.22816 -0.22458 -0.08735 -0.05306 0.02716 0.03068 0.03655 0.04392 0.04435 0.05099 0.06436 0.07751 0.08630 0.10176 0.12197 0.12548 0.13573 0.13993 0.14736 0.16288 0.17118 0.17415 0.17965 0.19281 0.21365 0.24995 0.25719 0.26516 0.28421 0.28581 0.28672 0.29432 0.31538 0.32185 0.34664 0.37413 0.39542 0.41184 0.41964 0.42983 0.43433 0.43951 0.45401 0.45930 0.47173 0.49692 0.49693 0.51217 0.59231 0.69536 0.75020 0.77717 0.82153 0.84640 0.89273 0.90865 0.93627 0.99396 0.99515 1.00991 1.02524 1.06426 1.09184 1.13542 1.15087 1.18255 1.19141 1.24705 1.28154 1.32120 1.43797 1.45705 12.40310 13.37337 22.42558 22.57247 22.58434 22.60121 22.63035 22.65722 22.66454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I I C C C C C C C H H H H H H H H H H 0.052751 0.052752 -0.340538 -0.340538 -0.368103 -0.378224 -0.378230 -0.378228 -0.378224 0.265044 0.265043 0.254886 0.226737 0.226741 0.254883 0.226739 0.254884 0.254886 0.226738 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 I I C C C C C C C 0.052751 0.052752 -0.340538 -0.340538 0.161984 0.103399 0.103395 0.103395 0.103400 0.00000 4.93836645e-06 -6.42798412e-01 1.63948548e-05 1.86656961e+02 2.87167362e-02 8.54696860e+01 9.69464123e-03 1.39270647e-03 7.96203295e+01 -1.1975 0.0004 0.0004 0.0005 10.0111 25.2754 80.8964 135.5358 156.9405 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 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 80.8964 135.4042 156.9132 175.8741 218.9632 258.4501 275.9123 378.9798 405.0212 452.1088 517.4775 734.5552 738.8287 796.7125 819.0477 829.6158 918.2590 936.3163 951.9989 953.0837 975.3735 992.0471 999.3268 1031.1975 1039.8804 1139.2259 1164.2360 1198.2859 1218.5720 1229.5260 1238.1411 1240.1090 1246.0104 1264.7789 1273.7726 1298.5229 1461.7919 1464.7859 1472.4420 1476.2333 1497.4774 3020.8321 3021.6769 3031.6514 3033.8430 3045.5168 3079.7436 3084.0961 3099.4159 3107.1721 3123.3921 12.6211 4.8578 1.9939 13.6752 2.6725 3.0962 6.7013 1.8985 2.4035 1.8423 3.9355 4.3333 4.8894 1.1746 3.0663 1.4580 4.1926 3.1357 1.4755 2.5148 3.0483 2.9657 1.7309 2.8029 1.3265 2.4909 1.3233 1.6159 1.3223 1.2040 1.4976 1.2812 1.4750 1.4139 1.6225 1.4267 1.0792 1.0915 1.0889 1.0810 1.0992 1.0582 1.0584 1.0614 1.0615 1.0602 1.1070 1.1064 1.1063 1.1056 1.1087 0.0487 0.0525 0.0289 0.2492 0.0755 0.1219 0.3006 0.1607 0.2323 0.2219 0.6209 1.3776 1.5725 0.4393 1.2120 0.5912 2.0829 1.6197 0.7879 1.3459 1.7086 1.7196 1.0184 1.7561 0.8452 1.9047 1.0568 1.3671 1.1569 1.0724 1.3527 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