Gaussian 09 GINC-KIMIK2023 CBGUSER 000289076 EM64L-G09RevD.01 13-Apr-2018 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 281.0995287999999 0 1 AuxInfo=1/0/N:13,14,15,16,2,3,4,5,6,7,8,9,10,12,11,1/E:(2,3)(5,6,7,8,9,10)(11,12,13)/CRV:1.3,14.2,15.1,16.3/rA:16S3FFFFFFFFFO1N2C3CCC/rB:;;;;;;;;;s1;s1;s12;s2s3s4s13;s5s6s7s13;s1s8s9s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25850.inp" -scrdir="/scratch/" chk=000289076.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 000289076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 19 19 19 19 19 19 19 19 19 16 14 12 12 12 12 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 0 1 1 1 1 1 1 1 1 1 0 2 0 0 0 0 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 1 1 1 2 3 4 5 6 7 8 9 10 12 13 13 11 12 16 14 14 14 15 15 15 16 16 16 13 14 15 1.4466 1.7304 1.881 1.3379 1.3391 1.3359 1.3373 1.3373 1.337 1.3306 1.3319 1.3326 1.2649 1.5415 1.5415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 1 12 12 14 2 2 2 3 3 4 5 5 5 6 6 7 1 1 1 8 8 9 1 1 1 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 16 16 13 14 15 15 3 4 13 4 13 13 6 7 13 7 13 13 8 9 10 9 10 10 114.7575 107.1326 94.3687 134.9867 118.1871 126.2395 115.5686 105.0963 104.5037 114.385 105.1551 112.0207 114.7238 104.9962 105.5285 114.1359 105.1755 112.7895 113.3712 116.0613 111.6298 110.4885 106.2968 106.0736 105.6182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 11 11 11 12 12 12 1 1 12 12 12 15 15 15 12 12 12 14 14 14 1 1 1 1 1 1 1 1 12 12 13 13 13 13 13 13 13 13 13 13 13 13 12 12 16 16 16 16 16 16 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 13 8 9 10 8 9 10 14 15 2 3 4 2 3 4 5 6 7 5 6 7 -5.9063 -117.042 -62.8632 175.1338 57.9181 54.721 -67.282 175.5023 -170.4343 8.728 -148.3767 92.1649 -27.6164 32.3723 -87.086 153.1326 -131.8069 -12.0838 107.3149 47.3746 167.0977 -73.5037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 16 16 16 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= 5050 NPrTT= 26900 LenC2= 4323 LenP2D= 14342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.27D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00311 0.00786 0.01139 0.01756 0.04309 0.06439 0.09168 0.10455 0.10724 0.10881 0.11478 0.11806 0.11867 0.12552 0.15070 0.22583 0.24390 0.24962 0.25001 0.25042 0.25182 0.25271 0.25709 0.26243 0.27230 0.27424 0.28522 0.31342 0.46363 0.48711 0.52233 0.57209 0.57640 0.57735 0.58250 0.58512 0.58983 0.59681 0.70821 0.73072 0.90647 RFO step: Lambda=-2.41577140D-07. 1 2 0.00093624 0.00000054 0.00000057 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.06666 3.81357 3.88442 2.66445 2.66497 2.62924 2.64763 2.66702 2.65015 2.62335 2.62652 2.63460 2.43778 2.92623 2.92591 2.02859 1.80764 1.46540 2.14530 2.03227 2.23176 2.01915 1.88409 1.88167 1.92418 1.87944 1.93213 1.95976 1.86893 1.88360 1.96478 1.88969 1.91526 1.93876 1.94901 1.90553 1.86967 1.92484 1.90314 1.91062 -0.70697 -2.49027 -1.03716 3.11287 1.04547 0.97997 -1.15319 3.06260 -3.09233 0.05092 -2.26231 1.93733 -0.16382 0.87783 -1.20571 2.97631 -2.82188 -0.74231 1.34666 0.32136 2.40094 -1.79329 -0.00004 0.00008 -0.00006 -0.00002 -0.00003 -0.00003 -0.00012 -0.00005 -0.00011 0.00000 -0.00012 -0.00010 0.00000 0.00006 -0.00001 0.00002 -0.00005 0.00004 0.00026 -0.00008 0.00012 -0.00004 -0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00005 -0.00005 0.00001 0.00000 -0.00005 -0.00001 0.00003 0.00003 -0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00006 0.00000 -0.00018 -0.00001 -0.00001 -0.00001 -0.00007 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00001 -0.00007 -0.00009 -0.00004 0.00003 0.00010 0.00005 -0.00005 -0.00001 -0.00006 0.00003 0.00000 0.00005 -0.00004 0.00001 -0.00004 0.00002 -0.00005 0.00013 -0.00005 0.00000 0.00005 -0.00001 0.00001 -0.00005 0.00002 -0.00001 -0.00002 0.00001 0.00063 0.00067 0.00069 0.00054 0.00059 0.00060 0.00006 -0.00004 0.00028 0.00037 0.00032 0.00036 0.00045 0.00041 -0.00029 -0.00040 -0.00028 -0.00038 -0.00050 -0.00037 -0.00001 0.00021 -0.00056 -0.00004 0.00002 -0.00010 -0.00027 0.00009 -0.00020 -0.00001 -0.00022 -0.00005 0.00002 0.00003 0.00000 0.00020 -0.00017 0.00024 0.00015 -0.00011 0.00002 0.00009 0.00004 0.00005 0.00001 0.00004 -0.00005 -0.00008 0.00003 0.00005 0.00023 -0.00008 -0.00001 -0.00023 -0.00010 0.00016 -0.00025 0.00003 0.00005 0.00010 -0.00055 -0.00047 -0.00164 -0.00173 -0.00180 -0.00139 -0.00147 -0.00154 0.00047 0.00024 0.00036 0.00033 0.00037 0.00056 0.00053 0.00057 -0.00110 -0.00092 -0.00116 -0.00133 -0.00115 -0.00139 -0.00007 0.00021 -0.00075 -0.00005 0.00001 -0.00010 -0.00034 0.00011 -0.00021 -0.00001 -0.00024 -0.00005 -0.00001 0.00002 -0.00008 0.00011 -0.00021 0.00027 0.00025 -0.00005 -0.00003 0.00009 -0.00001 0.00007 0.00001 0.00009 -0.00009 -0.00007 -0.00001 0.00007 0.00018 0.00005 -0.00006 -0.00022 -0.00005 0.00015 -0.00024 -0.00003 0.00007 0.00010 -0.00056 -0.00046 -0.00102 -0.00105 -0.00111 -0.00085 -0.00088 -0.00094 0.00053 0.00021 0.00064 0.00070 0.00069 0.00092 0.00099 0.00098 -0.00139 -0.00132 -0.00144 -0.00171 -0.00165 -0.00176 3.06659 3.81378 3.88367 2.66440 2.66498 2.62914 2.64730 2.66713 2.64994 2.62334 2.62628 2.63455 2.43777 2.92625 2.92583 2.02870 1.80743 1.46567 2.14555 2.03222 2.23173 2.01924 1.88408 1.88175 1.92419 1.87953 1.93204 1.95969 1.86893 1.88367 1.96496 1.88974 1.91520 1.93854 1.94895 1.90568 1.86943 1.92482 1.90320 1.91072 -0.70753 -2.49073 -1.03817 3.11182 1.04435 0.97913 -1.15407 3.06166 -3.09180 0.05113 -2.26167 1.93804 -0.16313 0.87875 -1.20473 2.97729 -2.82327 -0.74363 1.34521 0.31965 2.39929 -1.79505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000054 0.002569 0.000936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.057339e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 3 4 5 6 7 8 9 10 12 13 13 11 12 16 14 14 14 15 15 15 16 16 16 13 14 15 1.6228 2.0181 2.0555 1.41 1.4102 1.3913 1.4011 1.4113 1.4024 1.3882 1.3899 1.3942 1.29 1.5485 1.5483 -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 = -0.0001|-DE/DX = -0.0001|-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 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 11 11 12 1 12 12 14 2 2 2 3 3 4 5 5 5 6 6 7 1 1 1 8 8 9 1 1 1 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 16 16 13 14 15 15 3 4 13 4 13 13 6 7 13 7 13 13 8 9 10 9 10 10 116.2295 103.5701 83.9611 122.9168 116.4406 127.8706 115.6888 107.9506 107.8119 110.2471 107.6841 110.7028 112.2861 107.0819 107.9222 112.5737 108.271 109.7362 111.083 111.6699 109.1786 107.124 110.2854 109.0417 109.4707 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 11 16 11 11 11 12 12 12 1 1 12 12 12 15 15 15 12 12 12 14 14 1 1 1 1 1 1 1 1 12 12 13 13 13 13 13 13 13 13 13 13 13 12 12 16 16 16 16 16 16 13 13 14 14 14 14 14 14 15 15 15 15 15 13 13 8 9 10 8 9 10 14 15 2 3 4 2 3 4 5 6 7 5 6 -40.5064 -142.6817 -59.4249 178.3542 59.9007 56.1483 -66.0727 175.4739 -177.1776 2.9176 -129.6207 111.001 -9.3864 50.2959 -69.0824 170.5302 -161.6817 -42.531 77.1577 18.4129 137.5636 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.0995287999999 AuxInfo=1/0/N:13,14,15,16,2,3,4,5,6,7,8,9,10,12,11,1/E:(2,3)(5,6,7,8,9,10)(11,12,13)/CRV:1.3,14.2,15.1,16.3/rA:16S3FFFFFFFFFO1N2C3CCC/rB:;;;;;;;;;s1;s1;s12;s2s3s4s13;s5s6s7s13;s1s8s9s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.153970 0.000000 4.712292 2.125207 0.000000 4.440303 2.114206 2.124418 0.000000 4.438354 2.988651 3.113694 4.268884 0.000000 2.971759 4.182845 4.323346 4.809723 2.121879 0.000000 4.238343 2.898979 4.068041 4.147122 2.129113 2.124144 0.000000 2.740075 5.250798 5.805063 4.642499 5.454374 4.020615 4.102323 0.000000 2.675673 5.882719 5.815631 4.522508 6.384537 5.158536 5.573023 2.130499 0.000000 2.658776 6.959072 7.001820 6.087340 6.648426 4.875343 5.718988 2.127988 2.122639 0.000000 1.446617 5.603806 5.360951 5.395097 4.166791 2.245717 3.950915 3.192925 3.832024 3.054402 0.000000 1.730436 3.505014 3.140699 2.756020 3.497630 2.825181 3.352962 2.961442 3.021416 3.870003 2.680251 0.000000 2.772928 2.422670 2.391116 2.425574 2.418755 2.400340 2.408037 3.613488 4.131314 4.886883 3.259437 1.264900 0.000000 4.119282 1.337927 1.339112 1.335882 2.950746 3.771023 3.156346 4.674127 4.938588 6.117960 4.781799 2.412110 1.541513 0.000000 3.404715 2.858209 3.261480 3.750255 1.337303 1.337335 1.336950 4.122977 5.184184 5.403767 3.201346 2.506280 1.541479 2.608356 0.000000 1.881040 5.679959 5.741263 4.756549 5.648379 4.127258 4.751584 1.330595 1.331890 1.332647 2.689652 2.651156 3.674961 4.818826 4.392524 0.000000 0.7234011 0.3241898 0.2700439 -24.34524 -24.34339 -24.34187 -24.33983 -24.33849 -18.80872 -14.10576 -10.20310 -10.20087 -10.19958 -10.06984 -7.90523 -5.92629 -5.92321 -5.91524 -1.30351 -1.28760 -1.28254 -1.19894 -1.19616 -1.18055 -1.17983 -1.17679 -1.17378 -1.09178 -0.96091 -0.80561 -0.73979 -0.69572 -0.67392 -0.63048 -0.61737 -0.59898 -0.59236 -0.58896 -0.58137 -0.57253 -0.57071 -0.56549 -0.50848 -0.46173 -0.45795 -0.45641 -0.44667 -0.44548 -0.44290 -0.43803 -0.43523 -0.42486 -0.42267 -0.41742 -0.41615 -0.41013 -0.40346 -0.39866 -0.39836 -0.39320 -0.38501 -0.38179 -0.37893 -0.33536 -0.29213 -0.27404 -0.17562 -0.09503 -0.06827 -0.03432 0.00448 0.04600 0.05010 0.06430 0.07887 0.09258 0.09964 0.11570 0.11612 0.12678 0.17783 0.19887 0.20972 0.23064 0.23662 0.25246 0.25848 0.27369 0.28664 0.29905 0.31939 0.34035 0.36425 0.39952 0.42321 0.44046 0.45505 0.46981 0.50021 0.54547 0.56529 0.59739 0.62307 0.64862 0.66782 0.69179 0.70734 0.71194 0.72187 0.73642 0.75948 0.76155 0.77451 0.78916 0.79877 0.82612 0.84290 0.87027 0.89386 0.90976 0.92094 0.93429 0.94881 0.97305 0.99051 1.01711 1.04672 1.06522 1.06989 1.10033 1.11243 1.12010 1.14122 1.17499 1.19383 1.28831 1.52006 1.72729 1.76409 1.81308 1.83195 1.84514 1.89554 1.98910 2.11596 2.17668 4.97196 5.04452 5.08829 7.24653 22.13492 22.20738 22.33764 22.42888 31.43253 41.44167 52.85052 52.86316 52.88130 52.90148 52.90762 52.93243 52.95731 53.01506 53.02501 191.49146 1 2 3 4 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-2636.2915 -1000.9777 -414.4976 -28.8997 0.8685 -37.7279 7.2131 12.6171 -8.5335 -617.9564 -498.2102 -232.2331 0.5021 13.9316 -9.7293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.0995287999999 AuxInfo=1/0/N:13,14,15,16,2,3,4,5,6,7,8,9,10,12,11,1/E:(2,3)(5,6,7,8,9,10)(11,12,13)/CRV:1.3,14.2,15.1,16.3/rA:16S3FFFFFFFFFO1N2C3CCC/rB:;;;;;;;;;s1;s1;s12;s2s3s4s13;s5s6s7s13;s1s8s9s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.240830 0.000000 5.114001 2.280884 0.000000 4.664491 2.263621 2.262002 0.000000 4.716067 2.802803 2.801928 4.177843 0.000000 3.013100 4.288845 3.934305 4.804246 2.261966 0.000000 3.680240 3.315778 4.252754 4.528677 2.266933 2.280264 0.000000 2.873989 5.105014 5.899244 4.397732 5.925216 5.099868 4.405996 0.000000 2.834466 5.970810 5.937879 4.482688 6.642914 5.531815 5.715689 2.279656 0.000000 2.802961 7.014170 7.338536 6.124370 7.203348 5.711800 5.683152 2.265774 2.273171 0.000000 1.622809 5.623327 5.922970 5.639763 4.736704 2.965640 3.133366 3.283082 4.089111 3.203117 0.000000 2.018054 3.442301 3.322440 2.661329 3.673609 2.956771 3.201449 2.890924 2.983799 4.026546 3.098527 0.000000 2.926788 2.428374 2.435285 2.442892 2.454744 2.421774 2.434380 3.785783 4.250390 5.149898 3.564100 1.290017 0.000000 4.352832 1.409968 1.410243 1.391333 2.792568 3.703708 3.447567 4.641956 5.015051 6.300595 5.079628 2.416795 1.548492 0.000000 3.371142 2.944434 3.124331 3.833478 1.401066 1.411327 1.402400 4.658371 5.422878 5.820090 3.379356 2.552203 1.548325 2.621782 0.000000 2.055547 5.713999 5.998093 4.732132 6.104203 4.852131 4.794636 1.388217 1.389892 1.394169 2.902438 2.724887 3.890538 4.945384 4.769835 0.000000 0.6813437 0.3065530 0.2465110 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= 163 163 163 163 164 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 5050 NPrTT= 26900 LenC2= 4251 LenP2D= 14021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.91D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1577.11085058690 -1576.26763559760 0.843214989301 -1577.24259266482 -0.974957067221 -1577.48099429306 -0.238401628238 -1577.57755758233 -0.096563289273 -1577.60055216091 -0.022994578571 -1577.60487871857 -0.004326557665 -1577.60531228428 -0.000433565714 -1577.60533245000 -0.000020165720 -1577.60533447631 -0.000002026310 -1577.60545526903 -0.000120792716 -1577.60544955850 0.000005710529 -1577.60545580599 -0.000006247493 -1577.60545585035 -0.000000044352 -1577.60545592978 -0.000000079430 -1577.60545593141 -0.000000001639 -1577.60545593149 -0.000000000076 -1577.60545593149 -0.000000000003 -1577.60545593 18 1.574588548640e+03 -6.736291891936e+03 2.087559392098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288896. IVT= 105270 IEndB= 105270 NGot= 939524096 MDV= 838648521 LenX= 838648521 LenY= 838619856 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.75814378e-01 3.27475906e-01 4.69443882e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 9 9 9 9 9 9 9 9 9 8 7 6 6 6 6 -0.018021417 0.128394706 0.095051555 0.035351706 -0.025771067 -0.056404656 0.028444385 -0.013139861 0.064781202 -0.039197729 0.052656511 -0.005712164 0.062585099 -0.006457908 0.034536000 -0.034841765 -0.034797542 0.016144013 0.004410261 0.013693272 -0.069707951 0.036950073 -0.016067866 -0.057962144 0.003108034 0.064384135 0.025714023 -0.053557507 -0.039140520 0.012986763 -0.025842211 -0.185753750 -0.031740376 0.013445027 0.046612508 -0.013164821 0.020027223 -0.009860184 -0.008188008 -0.022469156 -0.011950548 -0.001221185 -0.006514993 0.019134906 0.010298260 -0.003877030 0.018063208 -0.015410509 0.185753750 0.047597717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1577.71034357770 -1577.71035659659 -0.000013018888 -1577.71031993067 0.000036665924 -1577.71035836829 -0.000038437622 -1577.71036054055 -0.000002172263 -1577.71036055773 -0.000000017179 -1577.71036057477 -0.000000017045 -1577.71036057496 -0.000000000183 -1577.71036057498 -0.000000000019 -1577.71036057 9 1.571971237802e+03 -6.612908608946e+03 2.028172982643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288896. IVT= 105270 IEndB= 105270 NGot= 939524096 MDV= 838648521 LenX= 838648521 LenY= 838619856 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.280088 -24.362893 -24.362290 -24.361396 -24.354692 -24.353843 -24.351300 -24.348646 -24.348425 -24.347512 -18.832820 -14.118441 -10.211860 -10.207509 -10.204561 -10.066237 -7.875055 -5.895986 -5.893315 -5.888567 -1.251007 -1.244225 -1.237362 -1.175323 -1.173184 -1.166295 -1.163972 -1.160234 -1.158047 -0.989749 -0.935957 -0.764530 -0.726079 -0.699073 -0.660802 -0.618136 -0.587899 -0.572148 -0.570946 -0.570131 -0.563945 -0.560287 -0.552798 -0.541609 -0.492997 -0.443626 -0.441652 -0.440351 -0.436634 -0.435390 -0.433102 -0.428677 -0.421303 -0.418286 -0.417422 -0.413360 -0.408702 -0.402457 -0.401555 -0.397226 -0.396513 -0.391080 -0.390068 -0.384305 -0.374818 -0.350146 -0.292828 -0.274451 -0.173231 -0.172053 -0.128644 -0.078381 -0.033179 0.000685 0.004418 0.004615 0.006241 0.019804 0.020909 0.034766 0.067360 0.091669 0.163566 0.192388 0.219580 0.226891 0.230024 0.248526 0.257765 0.269250 0.281115 0.291590 0.312088 0.340802 0.348249 0.386338 0.402649 0.425247 0.449258 0.474152 0.498750 0.527802 0.580496 0.602344 0.629164 0.644045 0.680865 0.693876 0.698471 0.711031 0.711849 0.718439 0.745895 0.749055 0.768740 0.792421 0.799763 0.815975 0.837035 0.854221 0.877827 0.897582 0.900749 0.927654 0.942022 0.960648 0.993394 1.008218 1.019861 1.042007 1.044615 1.074748 1.085915 1.092152 1.097610 1.134719 1.149163 1.254692 1.368782 1.716230 1.730284 1.785224 1.809314 1.821911 1.863368 1.973199 2.114643 2.156706 4.986827 5.041536 5.073507 7.232919 22.113815 22.191679 22.322536 22.425826 31.408823 41.332899 52.837114 52.843364 52.869033 52.876191 52.887034 52.907468 52.945963 52.994182 53.024484 191.455888 121.096625 37.166739 37.166822 37.166764 37.166546 37.166129 37.166521 37.166101 37.166565 37.166707 29.119136 22.046177 15.965441 15.965431 15.965420 15.953622 18.401028 17.464096 17.469501 17.475431 3.318626 3.259270 3.309693 3.865710 3.872398 3.847422 3.859236 3.879698 3.867124 2.680433 2.128621 2.321247 2.640119 2.758695 3.147424 2.642792 2.197354 2.762069 2.847722 2.696663 2.787366 2.807098 2.760323 2.291719 2.324191 2.875504 3.123438 3.040895 3.096660 2.834034 3.039491 3.004954 3.086113 3.113973 3.241502 3.248917 3.097217 3.125847 3.186517 3.514523 3.282550 3.182971 3.393507 3.538948 2.343491 2.412548 2.409459 2.498747 2.231308 2.857498 3.233377 2.803940 3.270778 4.313471 3.898994 3.845166 3.820908 3.667575 3.383268 3.463025 3.424652 3.101931 2.136181 1.574088 1.735323 1.992840 1.762704 2.105918 1.993911 2.190213 1.984983 1.766613 1.965733 1.854302 2.064268 2.503265 1.833465 2.956611 2.432445 2.657612 2.445711 2.691711 2.759264 2.748511 2.628394 2.895701 3.063367 3.029868 3.294768 3.136118 3.046548 3.203332 3.126869 3.060381 3.246718 3.258905 3.259607 3.092966 3.262860 3.256736 3.199534 3.379031 3.265149 3.309475 3.408942 3.425384 3.410056 3.417455 3.410477 3.448344 3.473113 3.478088 3.550493 3.528395 3.488376 3.518028 3.534366 4.368799 4.555604 6.256666 6.272011 6.341328 6.355540 6.351742 6.420919 6.410232 6.454052 6.574460 13.838998 13.866431 13.814061 29.673579 57.408609 57.386806 57.389155 57.382355 80.064284 105.859697 135.443654 135.444464 135.438973 135.437907 135.438731 135.434278 135.438569 135.434771 135.428922 495.188196 1.571971237802D+03 PT1581.400S 2018-04-13T22:07:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S F F F F F F F F F O N C C C C 0.942566 -0.111693 -0.114468 -0.106499 -0.108212 -0.095691 -0.106057 -0.089929 -0.089640 -0.091710 -0.547258 -0.315618 -0.052102 0.378109 0.339457 0.168746 0.00000 -24.35384 -24.35130 -24.34865 -24.34843 -24.34751 -18.83282 -14.11844 -10.21186 -10.20751 -10.20456 -10.06624 -7.87505 -5.89599 -5.89332 -5.88857 -1.25101 -1.24423 -1.23736 -1.17532 -1.17318 -1.16630 -1.16397 -1.16023 -1.15805 -0.98975 -0.93596 -0.76453 -0.72608 -0.69907 -0.66080 -0.61814 -0.58790 -0.57215 -0.57095 -0.57013 -0.56394 -0.56029 -0.55280 -0.54161 -0.49300 -0.44363 -0.44165 -0.44035 -0.43663 -0.43539 -0.43310 -0.42868 -0.42130 -0.41829 -0.41742 -0.41336 -0.40870 -0.40246 -0.40155 -0.39723 -0.39651 -0.39108 -0.39007 -0.38431 -0.37482 -0.35015 -0.29283 -0.27445 -0.17323 -0.17205 -0.12864 -0.07838 -0.03318 0.00068 0.00442 0.00461 0.00624 0.01980 0.02091 0.03477 0.06736 0.09167 0.16357 0.19239 0.21958 0.22689 0.23002 0.24853 0.25777 0.26925 0.28111 0.29159 0.31209 0.34080 0.34825 0.38634 0.40265 0.42525 0.44926 0.47415 0.49875 0.52780 0.58050 0.60234 0.62916 0.64404 0.68087 0.69388 0.69847 0.71103 0.71185 0.71844 0.74590 0.74905 0.76874 0.79242 0.79976 0.81598 0.83704 0.85422 0.87783 0.89758 0.90075 0.92765 0.94202 0.96065 0.99339 1.00822 1.01986 1.04201 1.04462 1.07475 1.08592 1.09215 1.09761 1.13472 1.14916 1.25469 1.36878 1.71623 1.73028 1.78522 1.80931 1.82191 1.86337 1.97320 2.11464 2.15671 4.98683 5.04154 5.07351 7.23292 22.11382 22.19168 22.32254 22.42583 31.40882 41.33290 52.83711 52.84336 52.86903 52.87619 52.88703 52.90747 52.94596 52.99418 53.02448 191.45589 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.28009 -24.36289 -24.36229 -24.36140 -24.35469 -24.35384 -24.35130 -24.34865 -24.34843 -24.34751 -18.83282 -14.11844 -10.21186 -10.20751 -10.20456 -10.06624 -7.87505 -5.89599 -5.89332 -5.88857 -1.25101 -1.24423 -1.23736 -1.17532 -1.17318 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74135 1.22687 0.98339 1.00184 1.18669 0.76803 1.79309 1.79115 1.80149 0.21116 0.21086 0.20912 0.63085 0.61416 0.74862 0.49504 0.26521 0.57637 1.13105 0.86120 1.03459 0.91217 1.32432 1.40917 1.16891 0.44015 0.49464 0.36121 1.13106 0.86120 1.03460 0.91290 1.26440 1.41426 1.22272 0.40678 0.49772 0.39278 1.13105 0.86118 1.03629 0.90533 1.37256 1.12481 1.40976 0.46184 0.32462 0.49113 1.13105 0.86119 1.03522 0.90940 1.08390 1.41408 1.40794 0.30498 0.48638 0.49050 1.13105 0.86120 1.03334 0.91514 1.35779 1.29816 1.24751 0.46640 0.42797 0.40557 1.13106 0.86118 1.03608 0.91215 1.38900 1.36826 1.14289 0.47866 0.46271 0.33957 1.13107 0.86119 1.03676 0.90476 1.36757 1.39614 1.13721 0.46690 0.48137 0.32872 1.13107 0.86119 1.03629 0.90472 1.41069 1.17060 1.31943 0.49052 0.34807 0.44231 1.13106 0.86119 1.03661 0.90434 1.12373 1.36970 1.40857 0.32404 0.47201 0.49170 1.13293 0.85884 0.98998 1.03189 1.12834 0.95369 1.15148 0.46057 0.34277 0.43605 1.16034 0.82965 0.92563 0.89295 0.93457 1.01091 0.77840 0.12288 0.29941 0.26120 1.17442 0.81412 0.78784 0.35105 0.88803 0.88174 0.79502 -0.01953 0.11790 0.19978 1.17486 0.81385 0.82431 0.26453 0.78682 0.79730 0.70666 0.08243 0.08098 0.06743 1.17486 0.81386 0.82249 0.27092 0.72074 0.86280 0.70978 0.07900 0.08661 0.06750 1.17499 0.81384 0.82266 0.37861 0.74655 0.76796 0.73042 0.08627 0.09536 0.09326 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S F F F F F F F F F O N C C C C 0.744730 -0.137408 -0.138411 -0.118552 -0.124641 -0.144122 -0.121560 -0.111690 -0.114887 -0.122961 -0.486536 -0.215941 0.009628 0.400830 0.391433 0.290089 0.00000 -3.79217196e-01 2.55085196e-01 7.01726390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9639 0.6484 1.7836 2.1285 -97.7196 -103.3698 -92.9564 -2.1048 -3.2141 -2.5057 0.2957 -5.3545 5.0589 -2.1048 -3.2141 -2.5057 28.0778 28.9783 -15.2924 20.2237 9.4551 0.4042 8.3774 5.6965 -6.4616 4.6875 -2874.4504 -1139.2799 -357.0667 -3.3200 -32.0876 -15.5485 17.8468 -15.0461 21.3233 -668.5584 -525.1506 -245.2828 -6.0374 -5.9195 4.0319 0 -1577.7103606 6.052E-9 5.061E-5 0.2198252,-3.9809584,3.7611331,-1.5648592,-2.3895743,-1.8629298 C01 [X(C4F9N1O1S1)] -0.3792172 0.2550852 0.7017264 @ -0.000097210 0.000000923 -0.000028226 0.000008403 0.000016510 0.000024265 -0.000011571 -0.000016918 -0.000023934 0.000012150 -0.000033444 0.000003024 -0.000117327 0.000006136 -0.000010306 0.000055848 0.000016461 -0.000029727 0.000013792 0.000062407 0.000092859 0.000010233 0.000016376 0.000004651 0.000019984 -0.000095073 -0.000062661 0.000098518 0.000013145 0.000020675 -0.000037551 0.000045164 0.000003903 0.000094135 -0.000019087 -0.000027894 -0.000068400 -0.000043288 -0.000002879 0.000032564 0.000071565 0.000008793 0.000084490 -0.000074626 -0.000033232 -0.000098058 0.000033750 0.000060689 281.0995287999999 AuxInfo=1/0/N:13,14,15,16,2,3,4,5,6,7,8,9,10,12,11,1/E:(2,3)(5,6,7,8,9,10)(11,12,13)/CRV:1.3,14.2,15.1,16.3/rA:16S3FFFFFFFFFO1N2C3CCC/rB:;;;;;;;;;s1;s1;s12;s2s3s4s13;s5s6s7s13;s1s8s9s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000289076 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4F9NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.0995287999999 0 1 AuxInfo=1/0/N:13,14,15,16,2,3,4,5,6,7,8,9,10,12,11,1/E:(2,3)(5,6,7,8,9,10)(11,12,13)/CRV:1.3,14.2,15.1,16.3/rA:16S3FFFFFFFFFO1N2C3CCC/rB:;;;;;;;;;s1;s1;s12;s2s3s4s13;s5s6s7s13;s1s8s9s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26592.inp" -scrdir="/scratch/" chk=000289076-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 000289076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 19 19 19 19 19 19 19 19 19 16 14 12 12 12 12 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 0 1 1 1 1 1 1 1 1 1 0 2 0 0 0 0 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| 0.000114 0.000049 0.050185 0.015380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.611665e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.0540542632 168 396 168 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.0995287999999 AuxInfo=1/0/N:13,14,15,16,2,3,4,5,6,7,8,9,10,12,11,1/E:(2,3)(5,6,7,8,9,10)(11,12,13)/CRV:1.3,14.2,15.1,16.3/rA:16S3FFFFFFFFFO1N2C3CCC/rB:;;;;;;;;;s1;s1;s12;s2s3s4s13;s5s6s7s13;s1s8s9s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.240830 0.000000 5.114001 2.280884 0.000000 4.664490 2.263621 2.262002 0.000000 4.716067 2.802803 2.801928 4.177843 0.000000 3.013099 4.288846 3.934305 4.804245 2.261966 0.000000 3.680240 3.315778 4.252754 4.528677 2.266933 2.280264 0.000000 2.873989 5.105014 5.899244 4.397731 5.925216 5.099867 4.405995 0.000000 2.834466 5.970810 5.937879 4.482687 6.642914 5.531815 5.715688 2.279655 0.000000 2.802961 7.014170 7.338537 6.124370 7.203348 5.711800 5.683153 2.265774 2.273171 0.000000 1.622809 5.623328 5.922971 5.639763 4.736704 2.965639 3.133366 3.283082 4.089111 3.203117 0.000000 2.018054 3.442301 3.322440 2.661328 3.673610 2.956771 3.201449 2.890923 2.983799 4.026546 3.098528 0.000000 2.926788 2.428375 2.435286 2.442891 2.454744 2.421774 2.434380 3.785782 4.250389 5.149897 3.564100 1.290017 0.000000 4.352831 1.409969 1.410243 1.391333 2.792567 3.703708 3.447566 4.641955 5.015051 6.300595 5.079628 2.416794 1.548491 0.000000 3.371142 2.944434 3.124331 3.833478 1.401067 1.411328 1.402399 4.658371 5.422878 5.820090 3.379357 2.552203 1.548326 2.621782 0.000000 2.055548 5.713999 5.998093 4.732131 6.104204 4.852131 4.794636 1.388217 1.389892 1.394170 2.902439 2.724887 3.890537 4.945383 4.769835 0.000000 C4F9NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.0995287999999 AuxInfo=1/0/N:13,14,15,16,2,3,4,5,6,7,8,9,10,12,11,1/E:(2,3)(5,6,7,8,9,10)(11,12,13)/CRV:1.3,14.2,15.1,16.3/rA:16S3FFFFFFFFFO1N2C3CCC/rB:;;;;;;;;;s1;s1;s12;s2s3s4s13;s5s6s7s13;s1s8s9s10;/rC:;;;;;;;;;;;;;;;; 0.6813438 0.3065531 0.2465110 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= 5050 NPrTT= 26900 LenC2= 4251 LenP2D= 14021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.91D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1577.14939038891 -1576.05786144411 1.091528944799 -1577.06324777872 -1.005386334614 -1573.39423111417 3.669016664554 -1577.40697888197 -4.012747767798 -1577.68038952799 -0.273410646023 -1577.69104671200 -0.010657184010 -1577.70908736422 -0.018040652219 -1577.71020176781 -0.001114403586 -1577.71021362084 -0.000011853037 -1577.71021778900 -0.000004168152 -1577.71034990162 -0.000132112626 -1577.71029025307 0.000059648552 -1577.71034680334 -0.000056550272 -1577.71035165001 -0.000004846672 -1577.71035167090 -0.000000020884 -1577.71035168062 -0.000000009721 -1577.71035168129 -0.000000000670 -1577.71035168137 -0.000000000079 -1577.71035168139 -0.000000000020 -1577.71035168 20 1.571971292572e+03 -6.612908772517e+03 2.028173074001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289164. IVT= 105538 IEndB= 105538 NGot= 939524096 MDV= 838648253 LenX= 838648253 LenY= 838619588 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= 14196 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103188865. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.33D-14 1.96D-09 XBig12= 3.18D+02 8.91D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.33D-14 1.96D-09 XBig12= 4.36D+02 3.87D+00. 48 vectors produced by pass 2 Test12= 1.33D-14 1.96D-09 XBig12= 2.18D+00 3.26D-01. 48 vectors produced by pass 3 Test12= 1.33D-14 1.96D-09 XBig12= 7.26D-03 2.34D-02. 48 vectors produced by pass 4 Test12= 1.33D-14 1.96D-09 XBig12= 4.09D-06 2.69D-04. 23 vectors produced by pass 5 Test12= 1.33D-14 1.96D-09 XBig12= 7.58D-10 3.00D-06. 3 vectors produced by pass 6 Test12= 1.33D-14 1.96D-09 XBig12= 2.63D-13 8.16D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 266 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.804 -7.445 87.086 0.911 2.631 59.414 241.389 -43.566 257.639 -2.536 28.671 123.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT612.900S 2018-04-13T22:10:00.000+02:00 -88.28008 -24.36289 -24.36229 -24.36139 -24.35469 -24.35384 -24.35130 -24.34865 -24.34842 -24.34751 -18.83281 -14.11844 -10.21186 -10.20751 -10.20456 -10.06624 -7.87505 -5.89598 -5.89331 -5.88856 -1.25101 -1.24423 -1.23736 -1.17532 -1.17318 -1.16630 -1.16397 -1.16023 -1.15805 -0.98975 -0.93596 -0.76453 -0.72608 -0.69907 -0.66080 -0.61814 -0.58790 -0.57215 -0.57095 -0.57013 -0.56395 -0.56029 -0.55280 -0.54161 -0.49300 -0.44363 -0.44165 -0.44035 -0.43664 -0.43539 -0.43310 -0.42868 -0.42130 -0.41829 -0.41742 -0.41336 -0.40870 -0.40246 -0.40156 -0.39722 -0.39651 -0.39108 -0.39007 -0.38431 -0.37482 -0.35014 -0.29283 -0.27445 -0.17323 -0.17205 -0.12865 -0.07838 -0.03318 0.00068 0.00442 0.00462 0.00624 0.01980 0.02091 0.03477 0.06736 0.09167 0.16357 0.19239 0.21959 0.22690 0.23003 0.24853 0.25779 0.26926 0.28111 0.29158 0.31210 0.34081 0.34825 0.38635 0.40265 0.42525 0.44925 0.47416 0.49876 0.52781 0.58050 0.60234 0.62917 0.64405 0.68088 0.69389 0.69847 0.71103 0.71185 0.71844 0.74590 0.74906 0.76874 0.79242 0.79976 0.81598 0.83705 0.85422 0.87781 0.89757 0.90075 0.92764 0.94202 0.96064 0.99340 1.00822 1.01986 1.04201 1.04462 1.07476 1.08592 1.09215 1.09761 1.13473 1.14917 1.25469 1.36878 1.71623 1.73028 1.78523 1.80931 1.82191 1.86339 1.97319 2.11465 2.15672 4.98682 5.04156 5.07351 7.23294 22.11382 22.19168 22.32254 22.42583 31.40883 41.33290 52.83711 52.84336 52.86903 52.87619 52.88703 52.90747 52.94596 52.99418 53.02448 191.45590 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S F F F F F F F F F O N C C C C 0.744791 -0.137408 -0.138411 -0.118551 -0.124640 -0.144124 -0.121545 -0.111690 -0.114889 -0.122963 -0.486548 -0.215979 0.009636 0.400804 0.391424 0.290094 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S F F F F F F F F F O N C C C C 0.744791 -0.137408 -0.138411 -0.118551 -0.124640 -0.144124 -0.121545 -0.111690 -0.114889 -0.122963 -0.486548 -0.215979 0.009636 0.400804 0.391424 0.290094 0.00000 -3.73539497e-01 -2.07183898e-01 -7.20270248e-01 1.22803551e+02 -7.44516059e+00 8.70863536e+01 9.10757205e-01 2.63081894e+00 5.94139479e+01 -4.8442 -0.0004 0.0016 0.0020 4.3206 6.1014 10.6544 36.7401 44.5780 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 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 10.2822 36.7361 44.5611 55.8033 66.8160 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