Gaussian 09 GINC-KIMIK2032 CBGUSER 000190076 EM64L-G09RevD.01 23-Oct-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 120.06569999999999 0 1 AuxInfo=1/0/N:6,7,8,9,5,4,3,1,2/E:(1,2,3)/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s5;s1s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24023.inp" -scrdir="/scratch/" chk=000190076.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 000190076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 21 4 4 5 9 6 7 8 10 11 12 13 14 15 16 17 18 19 20 1.4235 0.9827 1.2036 1.3359 1.5281 1.4958 1.5345 1.535 1.5386 1.1012 1.0964 1.0944 1.0972 1.0981 1.0953 1.0964 1.0967 1.0964 1.1114 1.1104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 2 3 3 3 6 6 7 5 5 5 10 10 11 5 5 5 13 13 14 5 5 5 16 16 17 1 1 1 3 3 19 1 3 3 3 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 21 5 9 9 3 6 7 8 7 8 8 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 19 20 19 20 20 111.2216 118.7997 122.5769 118.4717 118.3324 107.7357 110.3882 107.866 110.3061 111.0536 109.4492 112.0875 111.6695 111.3462 106.2724 107.6166 107.5687 112.1266 112.1755 110.8237 106.5816 107.632 107.2228 112.4519 110.6505 111.7741 106.7366 107.8676 107.0764 110.1998 110.1197 103.2668 109.9461 111.4457 111.694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 5 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 19 20 2 2 6 7 8 6 7 8 1 19 20 1 19 20 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 -65.8871 55.5727 174.9686 176.2164 0.7655 -110.2088 10.2935 129.8329 65.4308 -174.067 -54.5275 94.5776 -26.9855 -151.3908 -80.8876 157.5494 33.1441 -52.3451 66.7743 -172.9601 -172.8989 -53.7795 66.4861 65.576 -175.3046 -55.039 58.9833 -60.9111 179.2801 177.9335 58.0391 -61.7697 -59.594 -179.4885 60.7028 65.3602 -175.383 -56.1434 -52.4818 66.775 -173.9854 -174.507 -55.2502 63.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3012 LenP2D= 10957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.84D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00279 0.00304 0.00383 0.00488 0.00840 0.01350 0.04611 0.04855 0.05334 0.05375 0.05404 0.05544 0.05613 0.05651 0.05744 0.06258 0.06801 0.07771 0.10878 0.14109 0.15270 0.15390 0.15646 0.15740 0.15892 0.16000 0.16000 0.16002 0.16022 0.16220 0.16398 0.16495 0.22415 0.23869 0.25765 0.27986 0.28504 0.28950 0.30333 0.31407 0.32540 0.32747 0.33479 0.33913 0.33973 0.34046 0.34087 0.34129 0.34191 0.34309 0.34758 0.37440 0.40669 0.49428 0.53116 0.68103 RFO step: Lambda=-3.75090866D-06. 1 2 3 0.00259908 0.00000378 0.00000000 0.00000324 0.00000036 0.00000036 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 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 2.73747 1.88173 2.45888 2.60093 2.85076 2.81481 2.93483 2.92245 2.93499 2.08627 2.08510 2.08773 2.08354 2.08213 2.08790 2.08820 2.08692 2.08664 2.09354 2.07406 1.85592 2.06891 2.06716 2.14372 1.97829 1.88879 1.91673 1.89673 1.91844 1.93411 1.90881 1.95488 1.93010 1.90936 1.88306 1.88843 1.89662 1.94980 1.95034 1.88685 1.88043 1.89809 1.89721 1.96296 1.90790 1.93131 1.87445 1.89493 1.89011 1.96828 1.94480 1.85807 1.86530 1.89748 1.93025 -1.20305 0.89478 3.00075 3.03574 -0.01992 -2.00878 0.08549 2.17287 1.04288 3.13714 -1.05866 1.16923 -0.97369 -3.05759 -1.88251 2.25776 0.17385 -1.00098 1.10008 -3.09474 -3.09418 -0.99311 1.09525 1.07707 -3.10505 -1.01669 1.05154 -1.05675 3.13937 3.12767 1.01939 -1.06769 -1.02845 -3.13673 1.05938 1.08376 -3.11904 -1.03887 -0.98950 1.09089 -3.11213 -3.10711 -1.02672 1.05344 0.00001 -0.00009 0.00066 -0.00028 0.00001 0.00003 0.00005 0.00008 -0.00007 -0.00007 -0.00004 -0.00001 -0.00004 -0.00002 -0.00006 0.00000 -0.00005 -0.00004 0.00004 -0.00001 0.00031 -0.00011 -0.00008 0.00020 -0.00119 0.00010 -0.00004 -0.00009 -0.00005 -0.00001 0.00009 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00001 0.00002 -0.00009 0.00000 0.00005 0.00001 0.00004 0.00000 0.00001 -0.00004 -0.00001 -0.00001 -0.00005 0.00002 -0.00001 0.00002 0.00004 0.00002 0.00005 -0.00001 0.00005 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00004 0.00001 -0.00005 -0.00003 -0.00006 -0.00005 -0.00005 -0.00005 0.00002 0.00002 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00023 0.00010 0.00043 -0.00016 -0.00038 0.00008 0.00002 -0.00008 0.00027 0.00004 0.00007 0.00003 -0.00002 0.00009 0.00010 0.00008 0.00012 0.00005 -0.00008 0.00004 -0.00064 -0.00002 0.00024 -0.00017 -0.00122 -0.00038 -0.00019 0.00011 0.00000 0.00024 0.00021 0.00017 0.00011 -0.00041 0.00012 -0.00002 0.00003 0.00010 -0.00013 -0.00040 0.00009 0.00018 0.00017 -0.00021 0.00020 -0.00008 0.00008 -0.00004 0.00007 0.00035 -0.00018 0.00018 -0.00038 -0.00014 0.00019 -0.00018 -0.00055 -0.00032 0.00072 0.00008 0.00341 0.00307 0.00328 0.00410 0.00376 0.00396 -0.00198 -0.00171 -0.00164 -0.00265 -0.00238 -0.00232 -0.00102 -0.00068 -0.00083 -0.00056 -0.00022 -0.00037 -0.00098 -0.00064 -0.00079 0.00138 0.00128 0.00141 0.00080 0.00070 0.00082 0.00124 0.00114 0.00126 -0.00245 -0.00235 -0.00219 -0.00219 -0.00210 -0.00194 -0.00249 -0.00239 -0.00223 -0.00047 -0.00007 0.00157 -0.00051 0.00068 0.00030 0.00034 0.00050 -0.00033 -0.00025 -0.00013 0.00008 -0.00015 -0.00013 -0.00010 -0.00007 -0.00016 -0.00012 0.00023 -0.00009 0.00180 -0.00013 -0.00037 0.00068 -0.00175 0.00087 0.00005 -0.00047 -0.00028 -0.00001 -0.00016 0.00020 -0.00030 -0.00002 0.00037 0.00010 -0.00034 -0.00016 -0.00010 0.00012 0.00014 0.00005 -0.00004 0.00019 -0.00050 -0.00008 0.00003 0.00028 0.00010 -0.00050 -0.00002 0.00010 -0.00034 0.00001 0.00079 0.00092 0.00011 0.00113 0.00034 -0.00200 -0.00234 -0.00212 -0.00257 0.00005 0.00027 -0.00018 0.00411 0.00469 0.00393 0.00170 0.00228 0.00153 -0.00305 -0.00265 -0.00328 -0.00347 -0.00308 -0.00370 -0.00309 -0.00269 -0.00332 -0.00177 -0.00177 -0.00173 -0.00084 -0.00084 -0.00080 -0.00113 -0.00113 -0.00109 0.00403 0.00385 0.00360 0.00326 0.00307 0.00283 0.00371 0.00353 0.00329 -0.00070 0.00003 0.00199 -0.00067 0.00030 0.00038 0.00036 0.00041 -0.00007 -0.00021 -0.00007 0.00011 -0.00017 -0.00003 0.00000 0.00001 -0.00004 -0.00007 0.00015 -0.00006 0.00115 -0.00015 -0.00013 0.00051 -0.00297 0.00049 -0.00014 -0.00036 -0.00027 0.00023 0.00005 0.00036 -0.00019 -0.00043 0.00049 0.00008 -0.00031 -0.00006 -0.00023 -0.00029 0.00023 0.00023 0.00013 -0.00002 -0.00030 -0.00016 0.00010 0.00023 0.00017 -0.00016 -0.00020 0.00028 -0.00073 -0.00013 0.00098 0.00074 -0.00044 0.00081 0.00105 -0.00192 0.00107 0.00095 0.00071 0.00415 0.00403 0.00379 0.00213 0.00298 0.00229 -0.00095 -0.00010 -0.00078 -0.00406 -0.00333 -0.00411 -0.00403 -0.00330 -0.00408 -0.00406 -0.00333 -0.00411 -0.00039 -0.00048 -0.00033 -0.00004 -0.00013 0.00002 0.00011 0.00001 0.00017 0.00158 0.00149 0.00141 0.00106 0.00098 0.00090 0.00122 0.00114 0.00105 2.73677 1.88176 2.46087 2.60025 2.85106 2.81520 2.93519 2.92286 2.93492 2.08606 2.08503 2.08784 2.08337 2.08210 2.08790 2.08822 2.08688 2.08658 2.09369 2.07400 1.85707 2.06876 2.06702 2.14423 1.97531 1.88928 1.91659 1.89637 1.91816 1.93434 1.90886 1.95525 1.92991 1.90892 1.88355 1.88851 1.89631 1.94974 1.95012 1.88657 1.88066 1.89832 1.89734 1.96294 1.90760 1.93115 1.87455 1.89516 1.89028 1.96812 1.94461 1.85835 1.86458 1.89735 1.93123 -1.20230 0.89433 3.00156 3.03679 -0.02184 -2.00771 0.08644 2.17358 1.04703 3.14117 -1.05487 1.17136 -0.97071 -3.05530 -1.88346 2.25766 0.17307 -1.00505 1.09675 -3.09885 -3.09821 -0.99641 1.09117 1.07301 -3.10838 -1.02080 1.05115 -1.05723 3.13904 3.12763 1.01925 -1.06766 -1.02834 -3.13672 1.05955 1.08534 -3.11754 -1.03746 -0.98844 1.09187 -3.11124 -3.10589 -1.02558 1.05450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001185 0.000150 0.009602 0.002599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.759747e-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 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 21 4 4 5 9 6 7 8 10 11 12 13 14 15 16 17 18 19 20 1.4486 0.9958 1.3012 1.3764 1.5086 1.4895 1.553 1.5465 1.5531 1.104 1.1034 1.1048 1.1026 1.1018 1.1049 1.105 1.1044 1.1042 1.1079 1.0975 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 4 4 5 2 3 3 3 6 6 7 5 5 5 10 10 11 5 5 5 13 13 14 5 5 5 16 16 17 1 1 1 3 3 19 1 3 3 3 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 21 5 9 9 3 6 7 8 7 8 8 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 19 20 19 20 20 106.3363 118.5398 118.4394 122.8262 113.3475 108.2196 109.8208 108.6749 109.9183 110.8161 109.367 112.0065 110.5868 109.3981 107.8914 108.1992 108.6685 111.7151 111.7465 108.1085 107.7408 108.7524 108.702 112.4692 109.3148 110.6561 107.3979 108.5716 108.2955 112.7742 111.4291 106.4598 106.8739 108.7174 110.5953 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0012|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 21 21 21 5 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 19 20 2 2 6 7 8 6 7 8 1 19 20 1 19 20 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 -68.9295 51.2669 171.9304 173.9349 -1.1412 -115.0944 4.8981 124.4963 59.7525 179.745 -60.6568 66.9919 -55.7881 -175.1872 -107.8599 129.36 9.9609 -57.352 63.0302 -177.3156 -177.2834 -56.9012 62.753 61.7117 -177.9061 -58.2518 60.2486 -60.547 179.8724 179.2021 58.4065 -61.1741 -58.9259 -179.7215 60.6979 62.0948 -178.7075 -59.523 -56.6941 62.5035 -178.3119 -178.0243 -58.8266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:6,7,8,9,5,4,3,1,2/E:(1,2,3)/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s5;s1s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.395473 0.000000 2.394666 2.181604 0.000000 3.258545 1.203584 1.335902 0.000000 3.224411 3.568435 1.528142 2.467140 0.000000 3.023136 4.384477 2.473579 3.413787 1.534506 0.000000 4.569856 3.929866 2.515150 2.729692 1.535037 2.519118 0.000000 3.864098 4.541222 2.478946 3.563781 1.538601 2.533444 2.509275 0.000000 1.423507 2.720003 1.495844 2.484769 2.598503 3.099047 3.907612 3.000086 0.000000 2.313593 4.554750 2.678243 3.788676 2.199596 1.101221 3.490863 2.854459 2.724058 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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 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|20 H 1S|2S|21 H 1S|2S 1.13229 0.85954 0.94424 0.88835 1.24663 1.16790 1.04995 0.43651 0.42822 0.26501 1.13253 0.85904 0.97712 0.89935 0.97532 1.33846 1.05882 0.18008 0.45415 0.37983 1.15944 0.83076 0.84876 0.68612 0.96606 0.94141 1.10850 0.12621 0.05798 0.39334 1.16017 0.82986 0.94284 0.81166 0.96981 1.00281 0.82302 -0.00278 0.19424 0.21969 1.17447 0.81401 0.74528 0.43001 0.71777 0.91217 0.89273 -0.00864 -0.01547 -0.01411 1.17421 0.81428 0.72562 0.69353 0.93116 0.91234 0.88568 0.20879 0.20354 0.16635 1.17421 0.81425 0.72693 0.69442 0.91625 0.87358 0.93600 0.21324 0.12690 0.24764 1.17422 0.81428 0.72605 0.69466 0.92191 0.92404 0.87957 0.22704 0.20869 0.14854 1.17439 0.81433 0.75294 0.60410 0.96178 0.79323 0.82117 0.22369 0.12752 0.08995 0.50756 0.21706 0.51347 0.26292 0.51362 0.27471 0.51187 0.25783 0.51093 0.24870 0.51294 0.28046 0.51665 0.26754 0.51197 0.25937 0.51245 0.25238 0.50651 0.24420 0.51266 0.25242 0.48712 0.15216 -2.4779 1.5225 0.6578 2.9817 -55.7096 -63.6079 -51.4211 4.2158 -0.8929 0.1293 1.2033 -6.6951 5.4918 4.2158 -0.8929 0.1293 13.4574 -38.3365 -5.8843 -3.2498 3.6229 -3.5381 14.8549 -6.2688 3.7544 -3.1201 -796.9856 -584.9734 -257.0652 23.5120 1.6625 -19.9627 -0.9431 2.4004 -8.7644 -241.1444 -168.6577 -123.2546 -11.1872 1.2535 5.2564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:6,7,8,9,5,4,3,1,2/E:(1,2,3)/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s5;s1s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.827221 0.000000 2.446981 2.237609 0.000000 3.050602 1.301182 1.376351 0.000000 3.557443 3.627480 1.508557 2.480741 0.000000 3.532045 4.467581 2.480469 3.490358 1.553044 0.000000 4.744090 4.004127 2.499903 2.704097 1.546494 2.537727 0.000000 4.371809 4.597677 2.487648 3.568736 1.553129 2.557052 2.529206 0.000000 1.448608 2.604045 1.489535 2.462868 2.632618 3.119546 3.923435 3.137109 0.000000 3.067240 4.682759 2.732074 3.929614 2.217139 1.104004 3.514666 2.844381 2.797837 0.000000 3.503889 4.310617 2.756585 3.422731 2.198752 1.103388 2.762456 3.519440 3.463569 1.784588 0.000000 4.607363 5.483158 3.441258 4.410657 2.184537 1.104781 2.792778 2.777007 4.131399 1.789198 1.793988 0.000000 5.186991 3.917920 2.775153 2.675971 2.206589 3.512852 1.102562 2.783010 4.206961 4.385660 3.784515 3.808116 0.000000 4.730542 3.821733 2.777671 2.610961 2.206416 2.789794 1.101816 3.506144 4.206769 3.803619 2.557962 3.154256 1.780444 0.000000 5.589614 5.101167 3.444479 3.802565 2.162070 2.758213 1.104868 2.743610 4.765410 3.784931 3.090892 2.554693 1.794329 1.793157 0.000000 4.085344 4.876142 2.786283 4.055773 2.223772 2.812416 3.512962 1.105030 2.873310 2.652827 3.841634 3.109584 3.819328 4.388694 3.755358 0.000000 5.302095 5.577014 3.445811 4.454574 2.183218 2.810503 2.748020 1.104352 4.164814 3.218004 3.806140 2.576239 3.097509 3.769816 2.498888 1.780580 0.000000 4.814328 4.505149 2.737893 3.537676 2.200323 3.520819 2.781097 1.104204 3.439976 3.848292 4.369995 3.799551 2.579026 3.799023 3.116960 1.793763 1.790101 0.000000 2.120960 2.500126 2.098582 2.688827 3.368468 4.134568 4.507880 3.609149 1.107855 3.858754 4.502154 5.105453 4.534780 4.846687 5.410347 3.332391 4.703537 3.590137 0.000000 2.050380 3.682246 2.114844 3.359841 2.676718 2.917046 4.171793 2.778740 1.097547 2.324242 3.527883 3.778291 4.560523 4.627583 4.814978 2.178640 3.709983 3.280126 1.813116 0.000000 0.995768 2.211285 2.677701 2.803332 3.994119 4.152386 4.949808 4.936702 1.975218 3.879648 3.957305 5.255304 5.273864 4.791094 5.901965 4.795019 5.907858 5.232124 2.301097 2.858839 0.000000 2.2162368 1.2510619 1.0199769 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= 113 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3006 LenP2D= 10903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.97D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -456.749439609581 -456.827420723933 -0.077981114352 -456.836756820292 -0.009336096359 -456.554884160557 0.281872659735 -456.995688195544 -0.440804034987 -457.011234304730 -0.015546109186 -457.015179012815 -0.003944708084 -457.015275837552 -0.000096824738 -457.015281277071 -0.000005439519 -457.015349931943 -0.000068654872 -457.015350030073 -0.000000098130 -457.015350053151 -0.000000023078 -457.015350070205 -0.000000017054 -457.015350075150 -0.000000004945 -457.015350075667 -0.000000000517 -457.015350075739 -0.000000000072 -457.015350075742 -0.000000000002 -457.015350076 17 4.554677256554e+02 -2.077663228729e+03 6.605897192639e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22525960. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.74891262e-01 5.98985083e-01 2.58791583e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005403065 0.022568775 -0.015933196 0.118559908 0.000701392 0.007573005 -0.022852213 0.040223564 0.023260285 -0.103064367 -0.037452255 -0.019859142 0.006376574 -0.004028375 0.001845304 0.001035687 0.010334373 -0.004734526 0.004754557 -0.008414677 -0.002667150 -0.002838373 0.001841846 0.003767006 -0.000199535 -0.005083459 0.007574086 -0.000005951 0.000327741 0.001862678 0.001941966 -0.004416960 -0.003930358 -0.007930968 -0.001333406 0.001302403 0.001618312 -0.001971948 0.003844326 0.002356519 0.000068920 -0.002372509 -0.006128336 0.005078167 0.000537360 -0.000108463 0.004986871 0.000555421 -0.004870588 -0.000392806 -0.002764517 0.002709311 -0.004441685 0.002959358 -0.006691456 -0.005240566 0.001800703 0.004997736 -0.010963219 -0.001826905 0.004936614 -0.002392295 -0.002793633 0.118559908 0.022170489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -457.035003669013 -457.035109390965 -0.000105721952 -457.035106669372 0.000002721594 -457.035112718285 -0.000006048913 -457.035113145054 -0.000000426769 -457.035081956933 0.000031188121 -457.035081980890 -0.000000023957 -457.035081933912 0.000000046978 -457.035082079112 -0.000000145199 -457.035082094146 -0.000000015034 -457.035082094931 -0.000000000785 -457.035082094981 -0.000000000051 -457.035082094986 -0.000000000005 -457.035082094992 -0.000000000005 -457.035082095 14 4.549367258657e+02 -2.065794887083e+03 6.549619333756e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22524839. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -18.777293 -18.770611 -14.110152 -14.069975 -9.993374 -9.976254 -9.907392 -9.901079 -9.896781 -1.040383 -0.946373 -0.875279 -0.746661 -0.681766 -0.640374 -0.628089 -0.586126 -0.516109 -0.469958 -0.454316 -0.449853 -0.419548 -0.405710 -0.389553 -0.383625 -0.362443 -0.359186 -0.349047 -0.336021 -0.318899 -0.317545 -0.313596 -0.299494 -0.244923 -0.235704 -0.187449 -0.097447 0.056702 0.062642 0.077168 0.086404 0.098628 0.105005 0.110016 0.121439 0.135764 0.139714 0.150098 0.158910 0.160676 0.177607 0.183258 0.197521 0.199478 0.219456 0.222078 0.232468 0.260981 0.266531 0.275566 0.291414 0.314916 0.319978 0.339548 0.355891 0.372228 0.384612 0.398085 0.425591 0.432600 0.444239 0.479471 0.519822 0.541802 0.578104 0.604291 0.621957 0.650785 0.680053 0.730156 0.756491 0.803149 0.824743 0.872468 0.888713 0.932129 0.939951 0.956090 0.965161 1.012071 1.038407 1.051422 1.068425 1.088904 1.132441 1.140469 1.166365 1.180546 1.215873 1.256391 1.268749 1.295379 1.438757 1.615749 1.727668 22.436289 22.510758 22.611118 22.623992 22.630967 31.309971 31.454254 41.472218 41.515292 29.117455 29.118364 22.049327 22.044785 15.960266 15.962111 15.956219 15.956171 15.955877 2.376532 2.536619 2.235451 1.615964 1.833281 1.348390 1.465689 1.815578 1.676234 1.285417 1.334394 2.157603 1.221590 1.275250 1.310626 1.496766 1.172959 1.171937 1.236473 1.075734 2.040149 1.293322 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|20 H 1S|2S|21 H 1S|2S 1.13236 0.85946 0.94765 0.90812 1.13133 1.17642 1.12931 0.33824 0.42843 0.37523 1.13270 0.85896 0.98236 0.93624 0.91435 1.34408 1.04634 0.20894 0.47802 0.40972 1.15947 0.83074 0.85139 0.69333 0.96286 0.93327 1.09979 0.10907 0.05968 0.39832 1.16048 0.82961 0.95817 0.86848 0.89995 0.99592 0.79083 -0.00194 0.19144 0.23736 1.17449 0.81404 0.74353 0.44445 0.71948 0.90813 0.88685 0.01316 0.02198 0.00696 1.17425 0.81430 0.72631 0.69283 0.92151 0.89677 0.89038 0.18248 0.18274 0.17222 1.17424 0.81426 0.72663 0.69913 0.91465 0.86485 0.93328 0.20600 0.11973 0.23907 1.17426 0.81430 0.72566 0.69346 0.91609 0.92177 0.86945 0.20391 0.21356 0.13869 1.17442 0.81432 0.75404 0.60016 0.89131 0.84493 0.83419 0.17876 0.15392 0.09549 0.51169 0.25857 0.50916 0.25540 0.50880 0.28028 0.50922 0.25842 0.50912 0.25190 0.50962 0.29013 0.51213 0.27867 0.50882 0.26811 0.50923 0.25889 0.50887 0.23823 0.51806 0.25916 0.47392 0.15574 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C H H H H H H H H H H H H -0.426555 -0.311716 -0.097914 0.069687 0.266926 -0.653790 -0.691837 -0.671145 -0.341548 0.229748 0.235440 0.210919 0.232368 0.238976 0.200249 0.209198 0.223076 0.231886 0.252905 0.222783 0.370345 0.00000 -1.42204466e+00 4.74094609e-01 5.92142796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6145 1.2050 1.5051 4.0966 -56.3130 -62.0191 -53.5276 1.5159 1.2133 2.2053 0.9735 -4.7325 3.7590 1.5159 1.2133 2.2053 8.7549 -37.2993 0.9008 -8.8175 -3.3030 -0.4196 9.9941 -12.0468 9.4820 1.7428 -874.5823 -512.9049 -260.5340 1.1214 17.3520 -44.4451 11.5090 27.0699 -0.7843 -263.3105 -188.5286 -125.4740 -3.0433 17.6572 -5.6453 0 -457.0350821 2.33E-9 2.1E-4 0.7237948,-3.518523,2.7947282,1.1270546,0.9020523,1.6396189 C01 [X(C5H12N2O2)] -1.4220447 0.4740946 0.5921428 @ 0.000078510 -0.000310204 0.000066020 0.000611662 0.000533719 0.000101156 0.000479307 0.000055312 -0.000037836 -0.001155801 -0.000522028 -0.000060686 -0.000100310 0.000004187 -0.000027105 0.000015053 0.000103545 -0.000038569 -0.000040033 -0.000108649 -0.000017063 0.000102994 0.000013512 0.000047203 -0.000087683 0.000151286 0.000119557 -0.000053303 -0.000052317 -0.000013024 -0.000030699 -0.000002326 0.000032486 0.000005291 -0.000024701 -0.000008590 -0.000005695 0.000033087 -0.000022253 -0.000002257 0.000013224 0.000011971 0.000054748 -0.000013142 -0.000009592 0.000007246 0.000005304 -0.000011462 0.000055157 -0.000016459 -0.000019172 -0.000006967 0.000019471 -0.000034446 0.000056846 -0.000040125 -0.000006700 0.000014832 -0.000009511 0.000025139 0.000001101 0.000166813 -0.000097033 120.06569999999999 AuxInfo=1/0/N:6,7,8,9,5,4,3,1,2/E:(1,2,3)/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s5;s1s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000190076 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.06569999999999 0 1 AuxInfo=1/0/N:6,7,8,9,5,4,3,1,2/E:(1,2,3)/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s5;s1s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24550.inp" -scrdir="/scratch/" chk=000190076-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 000190076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001153 0.000208 0.043867 0.016335 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.570825e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 498.8611203453 114 264 114 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:6,7,8,9,5,4,3,1,2/E:(1,2,3)/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s5;s1s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.827221 0.000000 2.446981 2.237609 0.000000 3.050601 1.301182 1.376352 0.000000 3.557443 3.627480 1.508558 2.480742 0.000000 3.532046 4.467582 2.480470 3.490359 1.553044 0.000000 4.744090 4.004127 2.499903 2.704097 1.546495 2.537728 0.000000 4.371809 4.597677 2.487649 3.568737 1.553129 2.557052 2.529206 0.000000 1.448608 2.604045 1.489535 2.462868 2.632618 3.119546 3.923435 3.137110 0.000000 3.067241 4.682759 2.732074 3.929615 2.217138 1.104004 3.514666 2.844381 2.797836 0.000000 3.503889 4.310617 2.756586 3.422731 2.198752 1.103389 2.762456 3.519440 3.463569 1.784588 0.000000 4.607364 5.483158 3.441258 4.410658 2.184537 1.104780 2.792778 2.777007 4.131399 1.789198 1.793988 0.000000 5.186991 3.917921 2.775153 2.675971 2.206589 3.512852 1.102561 2.783009 4.206961 4.385660 3.784515 3.808116 0.000000 4.730542 3.821733 2.777671 2.610962 2.206417 2.789795 1.101815 3.506144 4.206769 3.803619 2.557962 3.154257 1.780444 0.000000 5.589614 5.101167 3.444479 3.802566 2.162070 2.758213 1.104868 2.743609 4.765410 3.784931 3.090892 2.554693 1.794329 1.793157 0.000000 4.085344 4.876142 2.786282 4.055773 2.223771 2.812415 3.512962 1.105030 2.873310 2.652826 3.841634 3.109584 3.819327 4.388694 3.755357 0.000000 5.302095 5.577014 3.445811 4.454574 2.183217 2.810502 2.748020 1.104351 4.164813 3.218004 3.806140 2.576238 3.097508 3.769816 2.498888 1.780579 0.000000 4.814328 4.505150 2.737893 3.537677 2.200322 3.520818 2.781097 1.104204 3.439976 3.848291 4.369995 3.799550 2.579025 3.799024 3.116959 1.793763 1.790100 0.000000 2.120960 2.500126 2.098582 2.688828 3.368468 4.134568 4.507880 3.609149 1.107856 3.858754 4.502154 5.105453 4.534780 4.846687 5.410347 3.332391 4.703536 3.590137 0.000000 2.050381 3.682246 2.114843 3.359841 2.676717 2.917046 4.171792 2.778740 1.097547 2.324241 3.527883 3.778291 4.560522 4.627582 4.814977 2.178640 3.709983 3.280125 1.813116 0.000000 0.995768 2.211284 2.677701 2.803332 3.994119 4.152387 4.949808 4.936703 1.975218 3.879648 3.957305 5.255305 5.273863 4.791094 5.901965 4.795018 5.907858 5.232125 2.301096 2.858839 0.000000 C5H12N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:6,7,8,9,5,4,3,1,2/E:(1,2,3)/CRV:6.2,9.1/rA:21OO1NN2CCCCCHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s5;s1s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2162368 1.2510616 1.0199767 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= 3081 NPrTT= 15450 LenC2= 3006 LenP2D= 10903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.97D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -456.759547352683 -456.819637364553 -0.060090011870 -456.785956350169 0.033681014384 -456.505326964988 0.280629385182 -456.505307216462 0.000019748525 -456.743774386111 -0.238467169649 -456.862071369476 -0.118296983365 -456.755230260070 0.106841109406 -456.844331339492 -0.089101079422 -457.018940488657 -0.174609149165 -457.029361086287 -0.010420597630 -457.034905854604 -0.005544768317 -457.035038928626 -0.000133074022 -457.035063092653 -0.000024164028 -457.035065478305 -0.000002385652 -457.035065758564 -0.000000280259 -457.035065766249 -0.000000007685 -457.035065766463 -0.000000000214 -457.035065766486 -0.000000000023 -457.035065766479 0.000000000006 -457.035065766 20 4.549368044641e+02 -2.065795075963e+03 6.549620853874e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22525031. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22524326. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.25D-15 1.52D-09 XBig12= 1.49D+02 7.74D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.25D-15 1.52D-09 XBig12= 1.91D+02 3.51D+00. 63 vectors produced by pass 2 Test12= 4.25D-15 1.52D-09 XBig12= 6.94D-01 1.14D-01. 63 vectors produced by pass 3 Test12= 4.25D-15 1.52D-09 XBig12= 1.73D-04 1.66D-03. 30 vectors produced by pass 4 Test12= 4.25D-15 1.52D-09 XBig12= 1.31D-08 2.48D-05. 3 vectors produced by pass 5 Test12= 4.25D-15 1.52D-09 XBig12= 1.67D-12 1.46D-07. 1 vectors produced by pass 6 Test12= 4.25D-15 1.52D-09 XBig12= 3.19D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 286 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.962 -6.589 77.754 0.698 -1.549 63.075 171.582 -34.454 145.934 4.272 -4.349 97.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT578.600S 2017-10-23T20:08:18.000+02:00 -18.77729 -18.77060 -14.11014 -14.06996 -9.99337 -9.97625 -9.90739 -9.90108 -9.89679 -1.04038 -0.94637 -0.87527 -0.74666 -0.68176 -0.64037 -0.62809 -0.58612 -0.51611 -0.46996 -0.45431 -0.44985 -0.41954 -0.40571 -0.38955 -0.38362 -0.36244 -0.35918 -0.34905 -0.33603 -0.31890 -0.31755 -0.31360 -0.29949 -0.24491 -0.23570 -0.18745 -0.09744 0.05671 0.06264 0.07717 0.08640 0.09863 0.10501 0.11002 0.12144 0.13577 0.13972 0.15010 0.15891 0.16069 0.17761 0.18326 0.19752 0.19949 0.21945 0.22208 0.23247 0.26098 0.26654 0.27557 0.29144 0.31492 0.31999 0.33956 0.35589 0.37222 0.38461 0.39810 0.42560 0.43260 0.44425 0.47948 0.51978 0.54182 0.57810 0.60433 0.62195 0.65081 0.68006 0.73016 0.75650 0.80315 0.82474 0.87246 0.88872 0.93213 0.93996 0.95610 0.96515 1.01208 1.03841 1.05143 1.06842 1.08890 1.13244 1.14047 1.16636 1.18055 1.21587 1.25637 1.26875 1.29536 1.43874 1.61574 1.72768 22.43629 22.51076 22.61111 22.62399 22.63096 31.30998 31.45427 41.47223 41.51530 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C H H H H H H H H H H H H -0.426574 -0.311721 -0.097869 0.069637 0.266731 -0.653570 -0.691918 -0.671020 -0.341488 0.229734 0.235405 0.210881 0.232383 0.238996 0.200264 0.209184 0.223062 0.231866 0.252891 0.222781 0.370346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N C C C C C -0.056229 -0.311721 -0.097869 0.069637 0.266731 0.022451 -0.020276 -0.006909 0.134184 0.00000 1.40536830e+00 -6.50442842e-01 4.47017432e-01 9.19618201e+01 -6.58933332e+00 7.77541080e+01 6.97631189e-01 -1.54905630e+00 6.30750704e+01 -21.7147 -10.6763 -5.9606 -0.0006 -0.0004 0.0006 49.5919 83.3673 146.8127 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.4414 83.3507 146.7783 188.8852 225.3232 241.8178 272.2344 291.5517 314.4591 328.7951 340.7172 376.2467 419.4064 459.8916 537.1711 562.7774 590.4267 788.6339 829.9003 913.9991 914.5929 931.5021 951.7264 975.1923 1009.0885 1026.9605 1082.6517 1097.0691 1199.1174 1228.1901 1248.8620 1287.9270 1301.4638 1347.0061 1376.7341 1383.9866 1400.7517 1410.7642 1441.1558 1453.2898 1460.8172 1462.2028 1476.9624 1480.0006 1492.2841 2986.4739 2992.2675 2999.7734 3001.4199 3082.6197 3090.5240 3091.8171 3097.7312 3101.2876 3112.8124 3135.8000 3494.4262 3.7949 3.8856 2.3015 1.3586 1.3584 2.1179 1.3150 2.0351 3.7208 2.9379 2.3865 3.1679 3.0143 3.0643 2.0234 3.1368 1.7451 3.4802 4.1243 2.0180 1.7035 1.6037 1.2138 5.4812 1.7724 1.3949 1.7668 3.4841 2.1496 3.0686 3.3659 1.7789 4.6355 1.4579 1.1951 1.1925 1.1559 1.1874 1.0795 1.0508 1.0468 1.0468 1.0557 1.0584 1.0599 1.0352 1.0354 1.0637 1.0393 1.0994 1.1000 1.1007 1.1002 1.0996 1.1000 1.0961 1.0646 0.0055 0.0159 0.0292 0.0286 0.0406 0.0730 0.0574 0.1019 0.2168 0.1871 0.1632 0.2642 0.3124 0.3819 0.3440 0.5853 0.3584 1.2753 1.6736 0.9933 0.8396 0.8198 0.6478 3.0712 1.0633 0.8668 1.2202 2.4706 1.8211 2.7272 3.0930 1.7385 4.6260 1.5586 1.3347 1.3458 1.3363 1.3924 1.3210 1.3076 1.3161 1.3186 1.3568 1.3659 1.3907 5.4397 5.4619 5.6396 5.5161 6.1555 6.1900 6.1995 6.2201 6.2312 6.2799 6.3504 7.6595 0.7137 7.7925 4.1473 2.1169 1.7742 2.8386 0.4926 0.1905 6.3288 1.8082 2.9629 6.5633 0.8055 1.2317 67.2205 9.1343 124.6407 6.8560 27.7275 31.7084 0.8701 10.0690 0.6290 100.9884 67.7887 3.3340 87.7830 90.9021 82.3805 23.5912 23.4973 32.5516 62.0500 31.4568 16.0553 28.7352 18.8908 16.1267 6.4702 0.7451 0.5037 1.6264 11.3679 15.8466 21.1250 16.7265 17.9097 39.1472 14.3147 14.8306 28.4647 7.4451 21.1860 56.4949 26.3238 14.2180 12.4040 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.07 -0.16 0.02 0.02 0.19 0.00 -0.04 -0.05 0.01 0.01 0.14 0.01 -0.01 -0.01 0.07 -0.14 0.12 -0.04 -0.04 -0.17 -0.01 0.18 0.07 -0.01 -0.06 -0.14 0.18 -0.16 0.25 0.02 -0.30 0.08 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