Gaussian 09 GINC-KIMIK2028 CBGUSER 000201434 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 144.0392 -2 1 AuxInfo=1/0/N:7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:3.3,4.3,7.1,8.1,9.1,10.1/rA:14OOO1O1O1O1CCC3C3HHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20221.inp" -scrdir="/scratch/" chk=000201434.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 16 16 16 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 4 5 6 7 7 7 8 8 7 13 8 14 9 10 9 10 8 9 11 10 12 1.43 1.0301 1.4301 1.0301 1.2691 1.2391 1.2391 1.2691 1.5505 1.5645 1.1105 1.5645 1.1105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 1 1 1 8 8 9 2 2 2 7 7 10 3 3 5 4 4 6 1 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 13 14 8 9 11 9 11 11 7 10 12 10 12 12 5 7 7 6 8 8 106.6692 106.6701 109.3092 108.317 108.2653 113.0389 109.935 107.8514 109.3082 108.3149 108.2646 113.0422 109.9332 107.8534 124.5479 114.7097 120.5861 124.5466 120.5831 114.7141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 14 14 14 1 1 1 9 9 9 11 11 11 1 1 8 8 11 11 2 2 7 7 12 12 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 9 11 7 10 12 2 10 12 2 10 12 2 10 12 3 5 3 5 3 5 4 6 4 6 4 6 -47.992 -171.5516 71.7493 47.9783 171.5402 -71.7599 179.9938 59.2729 -61.3009 -59.2841 179.995 59.4212 61.2861 -59.4348 179.9914 151.7477 -32.5947 30.4631 -153.8793 -91.2865 84.3711 32.6335 -151.7073 153.9176 -30.4232 -84.3315 91.3278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2214 LenP2D= 8250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.41D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00350 0.00917 0.02853 0.03953 0.04687 0.05186 0.05835 0.06739 0.07619 0.07904 0.08690 0.10159 0.16262 0.17921 0.19143 0.19627 0.22063 0.23712 0.24992 0.25355 0.26495 0.26814 0.30144 0.31257 0.32622 0.33264 0.41112 0.42657 0.50771 0.67452 0.68895 0.74865 0.76348 0.87225 1.09070 RFO step: Lambda=-6.37010059D-07. 1 2 3 0.00207459 0.00000327 0.00000000 0.00000312 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 2.75585 1.97267 2.75593 1.97270 2.52512 2.42570 2.42570 2.52512 2.99946 2.98220 2.11951 2.98220 2.11951 1.76992 1.77012 1.92881 1.95369 1.93459 1.96471 1.83962 1.83708 1.92875 1.95372 1.93454 1.96481 1.83964 1.83704 2.18123 1.98841 2.11253 2.18118 2.11252 1.98846 -0.60045 -2.80537 1.43250 0.60087 2.80590 -1.43205 -3.14138 0.94299 -1.05037 -0.94263 -3.14144 1.14838 1.05072 -1.14809 -3.14146 2.90205 -0.28562 0.71680 -2.47087 -1.27809 1.81742 0.28540 -2.90243 2.47067 -0.71717 -1.81757 1.27778 0.00007 -0.00006 0.00002 -0.00006 -0.00019 0.00029 0.00028 -0.00019 -0.00016 -0.00017 -0.00002 -0.00022 -0.00001 -0.00002 -0.00008 -0.00012 0.00004 -0.00001 0.00009 0.00002 -0.00001 -0.00003 0.00006 -0.00002 -0.00003 0.00002 0.00000 -0.00007 0.00006 0.00001 -0.00001 0.00006 -0.00006 0.00004 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00006 -0.00005 0.00001 -0.00003 -0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00005 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00013 -0.00004 -0.00013 -0.00003 0.00008 0.00008 -0.00003 0.00008 -0.00002 -0.00003 0.00001 -0.00003 0.00013 0.00016 0.00010 0.00008 -0.00003 -0.00014 0.00005 -0.00007 0.00001 0.00007 -0.00005 0.00000 0.00004 -0.00007 0.00010 -0.00017 0.00007 0.00007 0.00006 -0.00011 0.00053 0.00058 0.00064 -0.00087 -0.00082 -0.00090 0.00003 -0.00007 -0.00001 0.00011 0.00001 0.00008 -0.00002 -0.00012 -0.00005 0.00055 0.00057 0.00047 0.00048 0.00052 0.00053 -0.00150 -0.00114 -0.00143 -0.00108 -0.00143 -0.00107 0.00028 -0.00007 0.00013 -0.00013 -0.00019 0.00037 0.00036 -0.00019 -0.00029 -0.00064 -0.00003 -0.00074 -0.00003 0.00064 -0.00007 -0.00020 0.00032 -0.00032 0.00020 -0.00003 0.00001 -0.00023 0.00032 -0.00023 0.00007 -0.00004 0.00009 -0.00033 0.00010 0.00023 -0.00018 0.00032 -0.00014 0.00223 0.00188 0.00188 -0.00269 -0.00253 -0.00236 -0.00029 -0.00059 -0.00071 0.00013 -0.00017 -0.00029 0.00022 -0.00008 -0.00020 0.00393 0.00397 0.00379 0.00383 0.00372 0.00376 -0.00270 -0.00285 -0.00270 -0.00284 -0.00266 -0.00280 0.00024 -0.00020 0.00009 -0.00026 -0.00022 0.00044 0.00044 -0.00022 -0.00021 -0.00066 -0.00006 -0.00073 -0.00006 0.00077 0.00008 -0.00010 0.00040 -0.00035 0.00006 0.00002 -0.00007 -0.00022 0.00039 -0.00028 0.00007 0.00000 0.00002 -0.00023 -0.00008 0.00031 -0.00011 0.00038 -0.00025 0.00276 0.00246 0.00251 -0.00357 -0.00335 -0.00326 -0.00026 -0.00065 -0.00071 0.00024 -0.00016 -0.00021 0.00020 -0.00019 -0.00025 0.00449 0.00454 0.00426 0.00431 0.00424 0.00429 -0.00420 -0.00399 -0.00413 -0.00392 -0.00409 -0.00388 2.75610 1.97247 2.75602 1.97244 2.52490 2.42614 2.42614 2.52490 2.99925 2.98154 2.11945 2.98147 2.11945 1.77069 1.77021 1.92871 1.95409 1.93423 1.96477 1.83964 1.83701 1.92854 1.95410 1.93426 1.96488 1.83964 1.83706 2.18100 1.98834 2.11283 2.18106 2.11290 1.98821 -0.59769 -2.80291 1.43502 0.59731 2.80255 -1.43531 3.14154 0.94233 -1.05108 -0.94239 3.14158 1.14816 1.05092 -1.14829 3.14148 2.90653 -0.28108 0.72105 -2.46656 -1.27386 1.82171 0.28120 -2.90642 2.46654 -0.72108 -1.82165 1.27391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000083 0.006639 0.002075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.016441e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 4 5 6 7 7 7 8 8 7 13 8 14 9 10 9 10 8 9 11 10 12 1.4583 1.0439 1.4584 1.0439 1.3362 1.2836 1.2836 1.3362 1.5872 1.5781 1.1216 1.5781 1.1216 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 7 8 1 1 1 8 8 9 2 2 2 7 7 10 3 3 5 4 4 6 1 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 13 14 8 9 11 9 11 11 7 10 12 10 12 12 5 7 7 6 8 8 101.4088 101.4207 110.5126 111.9385 110.8437 112.5696 105.4023 105.2569 110.5094 111.9397 110.8408 112.5752 105.4039 105.2544 124.9752 113.9277 121.0389 124.9721 121.0387 113.9306 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 13 13 13 14 14 14 1 1 1 9 9 9 11 11 11 1 1 8 8 11 11 2 2 7 7 12 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 8 9 11 7 10 12 2 10 12 2 10 12 2 10 12 3 5 3 5 3 5 4 6 4 6 4 -34.4032 -160.7358 82.0764 34.4275 160.766 -82.0504 180.0119 54.0293 -60.182 -54.0089 180.0085 65.7972 60.2016 -65.7809 180.0078 166.275 -16.365 41.0696 -141.5704 -73.2294 104.1306 16.3524 -166.297 141.5589 -41.0906 -104.1389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0392 AuxInfo=1/0/N:7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:3.3,4.3,7.1,8.1,9.1,10.1/rA:14OOO1O1O1O1CCC3C3HHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 3.676555 0.000000 3.521970 2.588538 0.000000 4.211414 2.744906 5.091977 0.000000 2.744817 4.211455 2.220314 6.084721 0.000000 2.588550 3.521828 4.969065 2.220308 5.091920 0.000000 1.430050 2.432185 2.391353 3.709242 2.440517 2.798041 0.000000 2.432195 1.430055 2.798099 2.440481 3.709100 2.391398 1.550529 0.000000 2.428812 2.975918 1.269139 4.997325 1.239124 4.327990 1.564541 2.598208 0.000000 2.975884 2.428774 4.328011 1.239135 4.997267 1.269137 2.598249 1.564530 3.999123 0.000000 2.067302 2.706871 2.903955 3.859340 2.909065 2.958722 1.110508 2.193519 2.178587 2.844890 0.000000 2.706982 2.067305 2.958848 2.908794 3.858875 2.904336 2.193505 1.110519 2.844702 2.178611 3.112126 0.000000 1.030089 3.826015 4.286107 3.650051 3.758949 1.707830 1.987767 2.488371 3.315930 2.437661 2.394533 2.837355 0.000000 3.826005 1.030086 1.707778 3.759022 3.650043 4.285966 2.488266 1.987780 2.437636 3.315891 2.836998 2.394620 4.228688 0.000000 2.5866048 0.9382290 0.7040171 -18.39972 -9.67412 -9.67410 -9.63548 -9.63541 -0.66157 -0.65480 -0.60749 -0.60418 -0.56175 -0.55736 -0.35286 -0.27964 -0.16116 -0.14666 -0.14617 -0.11336 -0.08959 -0.07936 -0.06750 -0.03874 -0.03790 -0.03230 -0.02485 0.01716 0.03058 0.08180 0.09208 0.09357 0.10462 0.11013 0.11784 0.12845 0.13184 0.31267 0.32184 0.38209 0.41871 0.43539 0.45081 0.45702 0.49736 0.50977 0.52240 0.52338 0.55391 0.55922 0.60277 0.61491 0.63444 0.63656 0.64125 0.68462 0.70143 0.71949 0.73910 0.74719 0.75321 0.81286 0.86614 0.87068 0.89339 0.89358 0.93368 0.94231 0.95284 0.95918 0.98568 1.01005 1.05893 1.08799 1.09736 1.11947 1.13341 1.13372 1.16993 1.17599 1.22820 1.27715 1.29122 1.29199 1.33574 1.35382 1.37266 1.44011 1.52233 1.62519 1.86966 1.90176 1.94907 2.00868 2.03137 2.06621 22.68845 22.80556 22.85751 22.93060 41.83313 41.83732 41.84563 41.87160 41.90665 41.91364 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.42622 -18.42622 -18.40585 -18.40584 -18.39973 -18.39972 -9.67412 -9.67410 -9.63548 -9.63541 -0.66157 -0.65480 -0.60749 -0.60418 -0.56175 -0.55736 -0.35286 -0.27964 -0.16116 -0.14666 -0.14617 -0.11336 -0.08959 -0.07936 -0.06750 -0.03874 -0.03790 -0.03230 -0.02485 0.01716 0.03058 0.08180 0.09208 0.09357 0.10462 0.11013 0.11784 0.12845 0.13184 0.31267 0.32184 0.38209 0.41871 0.43539 0.45081 0.45702 0.49736 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6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13228 0.85958 0.93341 0.90333 1.17879 1.24755 1.03530 0.42696 0.49009 0.29756 1.13228 0.85958 0.93340 0.90333 1.17877 1.24752 1.03535 0.42696 0.49005 0.29762 1.13236 0.85947 0.94777 0.84048 1.25635 1.10226 1.07605 0.46517 0.47170 0.28626 1.13239 0.85939 0.95893 0.81840 1.07603 1.06280 1.28757 0.26954 0.42990 0.47368 1.13239 0.85939 0.95893 0.81838 1.07603 1.06281 1.28757 0.26952 0.42990 0.47368 1.13236 0.85947 0.94777 0.84048 1.25637 1.10225 1.07603 0.46518 0.47170 0.28624 1.17445 0.81408 0.74686 0.54368 0.88883 0.87212 0.79076 0.12445 0.12479 0.13480 1.17445 0.81408 0.74687 0.54368 0.88881 0.87210 0.79079 0.12444 0.12474 0.13482 1.17454 0.81407 0.79894 0.18793 0.88573 0.73270 0.86769 0.12136 0.21524 0.16363 1.17454 0.81407 0.79894 0.18791 0.88572 0.73270 0.86770 0.12136 0.21525 0.16363 0.51845 0.32181 0.51845 0.32181 0.44661 0.22520 0.44661 0.22520 -0.2889 -3.8778 1.7328 4.2571 -125.6152 -61.7461 -86.0984 -3.4608 11.8612 5.6745 -34.4620 29.4071 5.0549 -3.4608 11.8612 5.6745 -11.3442 -73.5244 46.4745 -4.5563 -50.8968 23.3684 -6.8520 -36.5630 15.1552 5.5455 -1742.1296 -166.8066 -685.2767 -109.0793 214.2317 -59.8589 68.8659 205.2266 80.7207 -241.5784 -390.8532 -134.5032 45.5609 46.3230 -32.6457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:3.3,4.3,7.1,8.1,9.1,10.1/rA:14OOO1O1O1O1CCC3C3HHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 3.777673 0.000000 3.692365 2.572380 0.000000 4.262135 2.817768 5.165651 0.000000 2.817756 4.261798 2.323710 6.159340 0.000000 2.573073 3.692480 5.122011 2.323677 5.166181 0.000000 1.458335 2.503646 2.446732 3.741841 2.495419 2.896815 0.000000 2.503662 1.458375 2.896486 2.495418 3.741821 2.446771 1.587247 0.000000 2.517309 2.993477 1.336236 5.048154 1.283624 4.415537 1.578112 2.632972 0.000000 2.993831 2.517361 4.415208 1.283625 5.048297 1.336234 2.633060 1.578113 4.040677 0.000000 2.132774 2.703386 2.780871 3.781673 3.064051 3.179092 1.121597 2.173243 2.163322 2.864402 0.000000 2.703283 2.132773 3.178884 3.064072 3.781817 2.780737 2.173264 1.121597 2.864465 2.163289 3.072893 0.000000 1.043893 3.779551 4.342158 3.556843 3.815513 1.581926 1.954154 2.383227 3.331720 2.302791 2.471801 2.617219 0.000000 3.779723 1.043908 1.581255 3.815645 3.556545 4.342553 2.383551 1.954357 2.302574 3.331963 2.617888 2.471772 4.059552 0.000000 2.3970177 0.9175643 0.6780368 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2212 LenP2D= 8207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.38D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -605.109155137502 -605.079789593131 0.029365544370 -605.434504997158 -0.354715404027 -605.435863860590 -0.001358863432 -605.480515922654 -0.044652062064 -605.485137476298 -0.004621553644 -605.485393597295 -0.000256120997 -605.485402383246 -0.000008785951 -605.485404132149 -0.000001748903 -605.485454060091 -0.000049927942 -605.485454182559 -0.000000122468 -605.485454158201 0.000000024358 -605.485454187071 -0.000000028871 -605.485454188358 -0.000000001286 -605.485454188394 -0.000000000036 -605.485454188404 -0.000000000010 -605.485454188 16 6.038764209423e+02 -2.542857359976e+03 7.894488189954e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18315842. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13658523e-01 -1.52563422e+00 6.81736749e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 8 8 8 6 6 6 6 1 1 1 1 0.013523958 -0.016558863 0.031459055 -0.013532173 0.016563454 -0.031453358 -0.022600094 0.001972098 -0.071632577 -0.065243249 0.001834421 -0.027563317 0.065254005 -0.001879961 0.027558334 0.022598533 -0.001929838 0.071631952 0.001608901 -0.009254552 0.004352767 -0.001599849 0.009247058 -0.004356384 -0.035593847 0.006320704 0.027388783 0.035583801 -0.006314313 -0.027380057 -0.005876549 0.006004506 -0.006097822 0.005871545 -0.006001036 0.006098191 -0.002306566 0.005213123 -0.015391482 0.002311584 -0.005216802 0.015385916 0.071632577 0.026415617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -605.508630035855 -605.508787236528 -0.000157200673 -605.508782031106 0.000005205422 -605.508789022268 -0.000006991161 -605.508789208507 -0.000000186240 -605.508876072684 -0.000086864177 -605.508876136738 -0.000000064054 -605.508876126927 0.000000009811 -605.508876147037 -0.000000020110 -605.508876148629 -0.000000001592 -605.508876148749 -0.000000000121 -605.508876148754 -0.000000000005 -605.508876148759 -0.000000000005 -605.508876149 13 6.030213764309e+02 -2.518556745419e+03 7.775684754819e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18314756. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.431939 -18.431876 -18.422971 -18.422957 -18.418568 -18.418543 -9.692891 -9.692862 -9.653232 -9.653186 -0.645733 -0.636127 -0.600835 -0.600728 -0.553583 -0.549787 -0.359960 -0.284551 -0.163639 -0.156671 -0.147934 -0.115674 -0.086489 -0.080172 -0.069821 -0.043704 -0.042722 -0.027614 -0.018018 -0.001512 0.022132 0.076600 0.081781 0.084788 0.094869 0.101754 0.107499 0.116820 0.118374 0.287483 0.290897 0.366183 0.409145 0.426465 0.442539 0.448104 0.481800 0.490481 0.497409 0.504617 0.542644 0.555286 0.590660 0.605004 0.616482 0.623755 0.629983 0.656509 0.673831 0.687008 0.696017 0.718127 0.736263 0.791520 0.808543 0.809601 0.874455 0.881388 0.921859 0.933768 0.955271 0.960501 0.961775 1.013406 1.034110 1.066925 1.097780 1.108973 1.119016 1.130665 1.156463 1.170053 1.244196 1.267795 1.280082 1.295387 1.297092 1.340908 1.417071 1.423313 1.501341 1.563408 1.864755 1.899757 1.923097 1.989246 2.051911 2.068918 22.661047 22.778858 22.842956 22.898355 41.816717 41.828043 41.836642 41.876360 41.883113 41.899449 29.118566 29.118591 29.119370 29.119381 29.119113 29.119113 15.959108 15.960569 15.961566 15.959314 2.360300 2.506163 2.525648 2.566011 2.826979 2.877694 1.860551 1.677350 1.511830 1.914233 1.680005 2.103984 1.572332 2.139664 1.634108 2.288264 2.287797 1.755590 1.654379 2.294576 2.203324 2.282410 2.246539 2.349017 2.338351 2.263682 2.340686 2.304578 2.589952 2.168887 2.337133 2.127702 1.286167 1.857118 2.087779 1.975877 1.865777 1.898365 2.763739 2.191566 1.687031 1.921301 1.372234 1.860095 1.918444 1.561226 1.724354 2.073717 2.833489 3.068431 1.720026 1.997934 1.961643 2.680930 3.352529 3.148315 2.741692 2.464275 2.770148 2.653930 2.508360 2.783230 2.520225 2.697587 2.725500 2.604011 2.728528 2.542201 2.678553 2.684865 2.525346 2.761553 2.685736 2.742738 3.135757 2.981419 2.995290 3.084229 2.933471 2.783543 2.947414 2.874612 5.035847 5.015119 5.142535 5.305075 5.280498 5.067553 57.412543 57.401178 57.394047 57.375189 105.851707 105.848868 105.849337 105.845986 105.841095 105.842296 6.030213764309D+02 PT1001.600S Fri Nov 3 23:05:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O O C C C C H H H H -0.504848 -0.504856 -0.437861 -0.368621 -0.368587 -0.437850 -0.214821 -0.214770 0.038175 0.038186 0.159739 0.159735 0.328192 0.328187 -2.00000 -18.41854 -9.69289 -9.69286 -9.65323 -9.65319 -0.64573 -0.63613 -0.60083 -0.60073 -0.55358 -0.54979 -0.35996 -0.28455 -0.16364 -0.15667 -0.14793 -0.11567 -0.08649 -0.08017 -0.06982 -0.04370 -0.04272 -0.02761 -0.01802 -0.00151 0.02213 0.07660 0.08178 0.08479 0.09487 0.10175 0.10750 0.11682 0.11837 0.28748 0.29090 0.36618 0.40914 0.42646 0.44254 0.44810 0.48180 0.49048 0.49741 0.50462 0.54264 0.55529 0.59066 0.60500 0.61648 0.62375 0.62998 0.65651 0.67383 0.68701 0.69602 0.71813 0.73626 0.79152 0.80854 0.80960 0.87446 0.88139 0.92186 0.93377 0.95527 0.96050 0.96178 1.01341 1.03411 1.06693 1.09778 1.10897 1.11902 1.13067 1.15646 1.17005 1.24420 1.26780 1.28008 1.29539 1.29709 1.34091 1.41707 1.42331 1.50134 1.56341 1.86476 1.89976 1.92310 1.98925 2.05191 2.06892 22.66105 22.77886 22.84296 22.89836 41.81672 41.82804 41.83664 41.87636 41.88311 41.89945 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.43194 -18.43188 -18.42297 -18.42296 -18.41857 -18.41854 -9.69289 -9.69286 -9.65323 -9.65319 -0.64573 -0.63613 -0.60083 -0.60073 -0.55358 -0.54979 -0.35996 -0.28455 -0.16364 -0.15667 -0.14793 -0.11567 -0.08649 -0.08017 -0.06982 -0.04370 -0.04272 -0.02761 -0.01802 -0.00151 0.02213 0.07660 0.08178 0.08479 0.09487 0.10175 0.10750 0.11682 0.11837 0.28748 0.29090 0.36618 0.40914 0.42646 0.44254 0.44810 0.48180 0.49048 0.49741 0.50462 0.54264 0.55529 0.59066 0.60500 0.61648 0.62375 0.62998 0.65651 0.67383 0.68701 0.69602 0.71813 0.73626 0.79152 0.80854 0.80960 0.87446 0.88139 0.92186 0.93377 0.95527 0.96050 0.96178 1.01341 1.03411 1.06693 1.09778 1.10897 1.11902 1.13067 1.15646 1.17005 1.24420 1.26780 1.28008 1.29539 1.29709 1.34091 1.41707 1.42331 1.50134 1.56341 1.86476 1.89976 1.92310 1.98925 2.05191 2.06892 22.66105 22.77886 22.84296 22.89836 41.81672 41.82804 41.83664 41.87636 41.88311 41.89945 0.58043 0.01328 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03762 -0.00157 -0.10108 -0.05191 0.01805 0.02979 0.04168 -0.01660 0.00812 0.01925 0.00353 0.00085 0.00275 -0.02308 0.00458 -0.00964 0.00859 0.00079 -0.00004 -0.03478 0.02590 0.00224 -0.00337 -0.00067 0.00601 0.00366 0.00223 0.00470 -0.00406 -0.00398 -0.00286 -0.04078 0.00985 0.00760 0.04432 -0.00608 -0.00611 -0.00887 0.00745 -0.01668 0.00780 0.01470 -0.00301 -0.01518 -0.00282 0.00447 -0.01323 0.00339 -0.00133 0.00125 0.00571 0.00250 0.00508 -0.00570 0.00176 0.00302 0.00450 0.00645 0.01660 -0.00852 0.00079 -0.00505 0.01435 0.00078 0.00226 -0.01298 0.00631 -0.00250 -0.00188 -0.00383 0.00740 0.00065 0.00301 0.02283 -0.00657 -0.00443 -0.01389 0.01704 0.01814 0.01736 0.02494 -0.02868 -0.01781 -0.00407 0.08397 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0.29668 0.50545 0.29997 0.43459 0.55392 0.42738 -0.79879 0.30586 -1.26685 0.39055 0.54975 0.69940 -0.43257 -0.15911 0.51691 0.27395 0.08125 0.10838 0.73710 -0.48796 -0.20250 0.15102 0.24684 -0.25380 -0.31627 -0.39971 0.18873 -0.06057 0.26329 0.09392 0.39694 -0.03340 0.37059 -0.36482 -0.45433 0.49492 0.18200 -0.61953 0.05048 1.96737 0.06630 -0.11244 -1.04906 -0.07737 -0.98942 2.92698 0.20380 -1.90050 -0.45830 0.12999 -0.87375 -0.29849 0.03331 -0.19409 -0.47474 -0.06337 -0.05161 -0.02352 -0.01658 0.00050 -0.02982 -0.08548 -0.09401 -0.02683 -0.03015 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13235 0.85949 0.93831 0.91518 1.16091 1.25369 1.02289 0.40445 0.49238 0.32053 1.13235 0.85949 0.93830 0.91516 1.16101 1.25374 1.02276 0.40450 0.49250 0.32041 1.13246 0.85938 0.95023 0.87777 1.22993 1.10877 1.05151 0.45102 0.48844 0.32269 1.13249 0.85931 0.96364 0.84503 1.05258 1.05454 1.27759 0.28353 0.43275 0.48238 1.13249 0.85931 0.96364 0.84503 1.05256 1.05452 1.27762 0.28350 0.43276 0.48240 1.13246 0.85938 0.95025 0.87776 1.22994 1.10874 1.05147 0.45112 0.48840 0.32267 1.17450 0.81410 0.74097 0.56865 0.86996 0.88003 0.77333 0.12352 0.13232 0.12171 1.17450 0.81410 0.74096 0.56869 0.86996 0.88002 0.77331 0.12353 0.13238 0.12174 1.17470 0.81408 0.79727 0.24993 0.86261 0.71104 0.83778 0.10160 0.21577 0.14914 1.17470 0.81408 0.79727 0.24992 0.86261 0.71106 0.83776 0.10166 0.21577 0.14913 0.51276 0.34068 0.51276 0.34069 0.44158 0.23569 0.44158 0.23566 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O O C C C C H H H H -0.500174 -0.500213 -0.472194 -0.383834 -0.383829 -0.472179 -0.199097 -0.199205 0.086078 0.086041 0.146563 0.146551 0.322733 0.322760 -2.00000 -1.13154590e-01 -1.52642358e+00 6.81576413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2876 -3.8798 1.7324 4.2587 -125.1467 -62.6152 -90.3716 -2.5960 11.5983 7.5091 -32.4355 30.0960 2.3395 -2.5960 11.5983 7.5091 -11.2928 -74.5893 48.7763 -3.8850 -50.6904 23.2629 -6.8799 -38.9487 16.7925 5.3336 -1759.3600 -177.3410 -752.0564 -77.4272 230.6414 -60.9764 84.1161 208.2823 108.9172 -244.5672 -406.3835 -150.8239 51.3507 53.5258 -43.9114 0 -605.5088761 3.933E-9 1.619E-4 -24.1150052,22.3756086,1.7393966,-1.9300591,8.623033,5.5828301 C01 [X(C4H4O6)] 0.0005839 -0.0002223 -0.0000946 @ -0.000106440 -0.000034900 0.000127604 0.000036739 0.000002520 -0.000095275 0.000105349 -0.000015530 0.000164770 -0.000278025 0.000050312 -0.000046886 0.000275409 -0.000040751 0.000041304 -0.000036132 0.000016378 -0.000184199 0.000046056 0.000001993 -0.000408257 -0.000048886 0.000020289 0.000354363 -0.000498925 0.000066432 -0.000090618 0.000483508 -0.000078758 0.000093018 0.000014530 -0.000022556 0.000049236 -0.000009814 0.000019165 -0.000044691 0.000052613 -0.000009744 -0.000040166 -0.000035984 0.000025150 0.000079796 144.0392 AuxInfo=1/0/N:7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:3.3,4.3,7.1,8.1,9.1,10.1/rA:14OOO1O1O1O1CCC3C3HHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000201434 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.0392 -2 1 AuxInfo=1/0/N:7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:3.3,4.3,7.1,8.1,9.1,10.1/rA:14OOO1O1O1O1CCC3C3HHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10088.inp" -scrdir="/scratch/" chk=000201434-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 16 16 16 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000477 0.000155 0.004495 0.001699 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.410264e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 532.4580049828 108 256 108 39 39 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:3.3,4.3,7.1,8.1,9.1,10.1/rA:14OOO1O1O1O1CCC3C3HHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 3.777673 0.000000 3.692365 2.572381 0.000000 4.262135 2.817768 5.165651 0.000000 2.817756 4.261798 2.323709 6.159340 0.000000 2.573073 3.692479 5.122011 2.323677 5.166181 0.000000 1.458335 2.503645 2.446732 3.741841 2.495418 2.896815 0.000000 2.503662 1.458375 2.896486 2.495418 3.741821 2.446770 1.587247 0.000000 2.517309 2.993478 1.336236 5.048154 1.283623 4.415537 1.578112 2.632973 0.000000 2.993831 2.517360 4.415208 1.283625 5.048297 1.336235 2.633059 1.578113 4.040677 0.000000 2.132774 2.703385 2.780871 3.781673 3.064051 3.179092 1.121597 2.173242 2.163322 2.864402 0.000000 2.703284 2.132772 3.178883 3.064073 3.781817 2.780737 2.173264 1.121596 2.864465 2.163289 3.072892 0.000000 1.043893 3.779551 4.342158 3.556843 3.815514 1.581926 1.954154 2.383227 3.331720 2.302791 2.471800 2.617220 0.000000 3.779723 1.043909 1.581255 3.815645 3.556545 4.342553 2.383551 1.954357 2.302575 3.331963 2.617888 2.471771 4.059552 0.000000 C4H4O6(2-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:3.3,4.3,7.1,8.1,9.1,10.1/rA:14OOO1O1O1O1CCC3C3HHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; 2.3970177 0.9175642 0.6780367 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= 2346 NPrTT= 12468 LenC2= 2212 LenP2D= 8207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.38D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -605.136478917075 -605.254417017048 -0.117938099974 -605.422820304166 -0.168403287118 -604.517563315185 0.905256988981 -605.401284203994 -0.883720888809 -605.504339261755 -0.103055057761 -605.508559098050 -0.004219836295 -605.508869086232 -0.000309988182 -605.508878098929 -0.000009012696 -605.508879614809 -0.000001515880 -605.508856690352 0.000022924457 -605.508856742633 -0.000000052281 -605.508856706124 0.000000036508 -605.508856766269 -0.000000060145 -605.508856768967 -0.000000002698 -605.508856769075 -0.000000000108 -605.508856769070 0.000000000005 -605.508856769076 -0.000000000007 -605.508856769 18 6.030215342017e+02 -2.518556964216e+03 7.775685682620e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18314932. IVT= 55042 IEndB= 55042 NGot= 939524096 MDV= 922143614 LenX= 922143614 LenY= 922131509 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18304076. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.98D-15 2.22D-09 XBig12= 1.23D+02 5.43D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.98D-15 2.22D-09 XBig12= 7.18D+01 1.50D+00. 42 vectors produced by pass 2 Test12= 5.98D-15 2.22D-09 XBig12= 2.25D-01 7.89D-02. 42 vectors produced by pass 3 Test12= 5.98D-15 2.22D-09 XBig12= 6.05D-04 3.45D-03. 41 vectors produced by pass 4 Test12= 5.98D-15 2.22D-09 XBig12= 2.36D-07 5.79D-05. 10 vectors produced by pass 5 Test12= 5.98D-15 2.22D-09 XBig12= 1.81D-11 4.80D-07. 2 vectors produced by pass 6 Test12= 5.98D-15 2.22D-09 XBig12= 4.58D-15 8.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 221 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.042 -7.381 72.865 1.398 -2.452 41.286 131.767 -31.026 166.276 6.396 -11.969 64.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT293S Fri Nov 3 23:07:22 2017 -18.43194 -18.43187 -18.42297 -18.42295 -18.41857 -18.41854 -9.69288 -9.69285 -9.65323 -9.65318 -0.64573 -0.63612 -0.60084 -0.60073 -0.55358 -0.54978 -0.35996 -0.28455 -0.16364 -0.15667 -0.14793 -0.11567 -0.08649 -0.08017 -0.06982 -0.04370 -0.04272 -0.02761 -0.01802 -0.00151 0.02213 0.07660 0.08178 0.08479 0.09487 0.10175 0.10750 0.11682 0.11837 0.28749 0.29090 0.36619 0.40915 0.42647 0.44254 0.44811 0.48181 0.49048 0.49741 0.50463 0.54267 0.55529 0.59070 0.60502 0.61649 0.62381 0.62999 0.65654 0.67382 0.68701 0.69604 0.71813 0.73627 0.79155 0.80856 0.80960 0.87447 0.88140 0.92184 0.93376 0.95527 0.96050 0.96178 1.01342 1.03410 1.06690 1.09777 1.10895 1.11900 1.13063 1.15648 1.17006 1.24422 1.26780 1.28011 1.29539 1.29708 1.34098 1.41708 1.42335 1.50137 1.56340 1.86479 1.89979 1.92310 1.98928 2.05192 2.06892 22.66106 22.77887 22.84296 22.89836 41.81672 41.82805 41.83664 41.87636 41.88312 41.89945 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O O C C C C H H H H -0.500181 -0.500219 -0.472217 -0.383868 -0.383862 -0.472202 -0.199091 -0.199200 0.086154 0.086118 0.146554 0.146542 0.322723 0.322749 -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O O O C C C C -0.177458 -0.177470 -0.472217 -0.383868 -0.383862 -0.472202 -0.052537 -0.052658 0.086154 0.086118 -2.00000 -5.45129822e-04 1.83804376e-04 -2.63296227e-04 8.30421445e+01 -7.38117794e+00 7.28647192e+01 1.39782403e+00 -2.45165146e+00 4.12855987e+01 -9.8170 -7.9408 -5.5953 -0.0004 -0.0002 0.0007 35.4229 45.9533 71.8726 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 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 35.4226 45.9208 71.8725 230.1171 290.8579 308.1719 320.1996 356.4526 388.6957 487.1147 519.2971 546.9393 624.7329 706.0363 734.7082 834.7971 893.8359 929.7773 930.5673 996.6438 1029.8622 1042.6487 1178.9265 1214.2990 1218.1225 1262.6386 1277.2368 1300.3534 1470.1765 1489.1620 1575.8153 1614.8868 2673.3733 2689.3676 2832.6328 2853.2075 13.0964 13.4458 12.2281 12.8738 11.0801 5.2685 10.6857 7.1785 8.7882 9.6824 6.2852 7.4022 5.7327 6.9571 12.4804 8.8329 2.5968 1.0590 1.3525 6.6262 9.3167 6.0617 1.3009 2.9325 7.7716 1.1681 1.2304 1.6462 2.1693 2.0169 2.2671 1.9560 1.0686 1.0731 1.0773 1.0835 0.0097 0.0167 0.0372 0.4017 0.5523 0.2948 0.6455 0.5374 0.7823 1.3536 0.9986 1.3046 1.3182 2.0433 3.9693 3.6267 1.2224 0.5394 0.6901 3.8779 5.8220 3.8826 1.0653 2.5477 6.7942 1.0972 1.1826 1.6400 2.7626 2.6353 3.3169 3.0054 4.4998 4.5731 5.0931 5.1970 1.9285 0.0000 1.6828 8.7141 0.0001 36.2131 0.0007 26.4043 0.0001 31.6435 0.0000 0.0000 59.7377 13.3145 0.0000 29.3612 0.0004 231.2876 0.7206 0.0001 100.3605 0.0030 24.4960 0.0066 308.4754 18.9150 0.0000 0.0000 1175.0676 0.0013 0.0000 42.9780 0.1138 1347.1081 0.0000 252.5095 8 8 8 8 8 8 6 6 6 6 1 1 1 1 -0.01 0.02 0.16 -0.01 0.02 0.15 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