Gaussian 09 GINC-KIMIK2154 CBGUSER 000005385 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 102.0703 0 1 AuxInfo=1/0/N:5,6,8,7,4,3,2,1/E:(1,2)/CRV:3.3,7.2/rA:21ON2CCCCCC3HHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7755.inp" -scrdir="/scratch/" chk=000005385.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 3 7 4 8 4 5 6 9 10 11 12 13 14 15 16 17 18 19 20 21 1.4291 1.4182 1.4673 1.2796 1.5345 1.5303 1.5304 1.0949 1.0993 1.0952 1.0958 1.0962 1.0951 1.0967 1.0957 1.0918 1.0919 1.096 1.101 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 5 2 2 2 3 3 9 3 3 3 11 11 12 3 3 3 14 14 15 1 1 1 17 17 18 2 2 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 7 8 4 5 6 5 6 6 3 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 21 111.2451 114.3767 108.9839 108.6691 106.9 112.5098 109.7374 109.872 110.3654 110.4818 108.8323 112.8607 108.2344 105.8739 112.5893 111.4841 110.6572 107.7858 105.965 108.0968 111.7846 110.423 111.8962 108.0956 108.6986 105.6901 113.2081 113.9498 106.2581 111.7106 105.3493 105.5025 120.0386 123.3873 116.5741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 3 8 8 8 4 4 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 2 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 3 3 3 7 7 7 4 4 4 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 20 4 5 6 17 18 19 3 9 10 20 21 2 9 10 2 9 10 2 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 21 -62.9275 60.0004 178.5324 68.2015 -60.9118 -176.6448 -177.9013 56.5768 -59.2649 -179.9963 -0.0081 -60.3501 63.8137 -179.3508 179.0529 -56.7832 60.0522 56.3961 -179.44 -62.6046 -77.3263 43.9586 164.2995 43.4514 164.7364 -74.9227 166.0325 -72.6825 47.6584 176.1054 -63.5141 53.916 58.0571 178.4376 -64.1323 -66.1489 54.2316 171.6617 179.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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= 2775 NPrTT= 13737 LenC2= 2730 LenP2D= 9947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.49D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00153 0.00361 0.00427 0.00902 0.01170 0.02765 0.04372 0.04633 0.05279 0.05452 0.05490 0.05663 0.05723 0.06037 0.06439 0.07475 0.09883 0.10658 0.11175 0.13713 0.14066 0.15574 0.15811 0.15882 0.16010 0.16014 0.16029 0.16098 0.16199 0.16278 0.16444 0.16907 0.17526 0.22754 0.24295 0.27678 0.28513 0.30387 0.31713 0.33175 0.33435 0.33594 0.33791 0.34085 0.34101 0.34135 0.34177 0.34280 0.34312 0.34587 0.34783 0.34872 0.35839 0.41453 0.44187 0.73229 RFO step: Lambda=-3.56949720D-08. 1 2 0.00090229 0.00000091 0.00000085 0.00000001 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 2.81685 2.76343 2.78456 2.44887 2.95497 2.92169 2.90719 2.11111 2.09144 2.08932 2.08713 2.08773 2.08732 2.08593 2.08032 2.09818 2.09523 2.08271 2.07797 2.10258 2.04337 2.06825 1.92095 1.94440 1.80112 1.90687 1.94919 1.93988 1.94938 1.97342 1.87855 1.90087 1.87643 1.88141 1.96023 1.91634 1.92160 1.89409 1.88263 1.88715 1.93184 1.91473 1.91908 1.90561 1.88854 1.90361 1.96995 1.96104 1.83406 1.89882 1.89803 1.89918 2.07630 2.16617 2.04072 -1.22190 0.89606 2.97885 1.01841 -1.13666 3.08414 1.92654 -0.22486 -2.30083 -3.11809 0.02113 -1.13442 1.05760 3.09168 3.00854 -1.08263 0.95145 0.85525 3.04727 -1.20184 -1.23142 0.87772 2.95353 0.89473 3.00387 -1.20351 3.05353 -1.12052 0.95529 3.05530 -1.12385 0.96967 0.99249 3.09653 -1.09313 -1.14197 0.96206 3.05558 3.13938 0.00004 -0.00005 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00006 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00005 -0.00006 0.00010 -0.00006 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00004 -0.00009 0.00009 0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00009 -0.00005 -0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00121 -0.00119 -0.00115 -0.00093 -0.00098 -0.00093 -0.00133 -0.00119 -0.00120 0.00037 0.00010 -0.00004 -0.00014 -0.00014 -0.00012 -0.00023 -0.00022 -0.00015 -0.00026 -0.00025 -0.00064 -0.00062 -0.00059 -0.00065 -0.00063 -0.00060 -0.00064 -0.00061 -0.00058 -0.00073 -0.00069 -0.00069 -0.00062 -0.00058 -0.00058 -0.00064 -0.00060 -0.00060 -0.00025 0.00009 -0.00013 0.00011 0.00001 -0.00012 0.00007 0.00001 -0.00003 0.00004 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00007 -0.00005 -0.00003 0.00004 0.00008 -0.00011 0.00005 -0.00023 0.00006 0.00015 -0.00007 0.00004 0.00006 -0.00003 -0.00007 0.00000 0.00014 -0.00010 -0.00009 -0.00004 0.00008 0.00001 -0.00002 0.00006 -0.00005 0.00012 0.00004 -0.00014 0.00004 -0.00001 0.00003 -0.00004 0.00001 0.00005 0.00012 -0.00005 -0.00057 -0.00044 -0.00052 0.00065 0.00058 0.00063 -0.00007 -0.00026 0.00057 0.00042 0.00051 0.00055 0.00041 0.00050 0.00062 0.00047 0.00056 0.00057 0.00059 0.00040 0.00066 0.00068 0.00049 0.00071 0.00073 0.00054 0.00032 0.00024 0.00035 0.00022 0.00014 0.00025 0.00019 0.00011 0.00022 -0.00018 0.00006 -0.00016 0.00012 0.00002 -0.00006 0.00005 -0.00004 -0.00004 0.00004 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00008 0.00001 0.00005 -0.00010 0.00005 0.00008 -0.00009 0.00005 -0.00026 0.00009 0.00006 0.00002 0.00005 0.00004 0.00000 -0.00007 0.00001 0.00011 -0.00009 -0.00011 -0.00002 0.00009 0.00004 -0.00004 0.00005 0.00004 0.00007 0.00000 -0.00013 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00116 -0.00106 -0.00120 -0.00150 -0.00142 -0.00145 -0.00068 -0.00061 -0.00057 0.00030 -0.00016 0.00053 0.00028 0.00037 0.00043 0.00018 0.00028 0.00046 0.00021 0.00031 -0.00007 -0.00003 -0.00018 0.00000 0.00005 -0.00011 0.00007 0.00012 -0.00004 -0.00041 -0.00044 -0.00034 -0.00041 -0.00044 -0.00034 -0.00045 -0.00049 -0.00038 -0.00043 2.81691 2.76327 2.78468 2.44889 2.95491 2.92174 2.90715 2.11106 2.09147 2.08932 2.08717 2.08773 2.08732 2.08594 2.08031 2.09822 2.09523 2.08271 2.07796 2.10260 2.04337 2.06817 1.92096 1.94445 1.80102 1.90692 1.94927 1.93978 1.94943 1.97316 1.87864 1.90094 1.87645 1.88145 1.96027 1.91634 1.92153 1.89410 1.88274 1.88706 1.93173 1.91472 1.91917 1.90564 1.88850 1.90366 1.96999 1.96111 1.83406 1.89870 1.89805 1.89917 2.07631 2.16616 2.04072 -1.22306 0.89500 2.97765 1.01691 -1.13807 3.08268 1.92586 -0.22547 -2.30140 -3.11778 0.02097 -1.13389 1.05788 3.09205 3.00897 -1.08245 0.95172 0.85571 3.04749 -1.20153 -1.23149 0.87769 2.95335 0.89474 3.00391 -1.20361 3.05360 -1.12040 0.95525 3.05488 -1.12430 0.96933 0.99209 3.09609 -1.09347 -1.14243 0.96158 3.05520 3.13895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.004205 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.048032e-08 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 3 7 4 8 4 5 6 9 10 11 12 13 14 15 16 17 18 19 20 21 1.4906 1.4623 1.4735 1.2959 1.5637 1.5461 1.5384 1.1172 1.1067 1.1056 1.1045 1.1048 1.1046 1.1038 1.1009 1.1103 1.1087 1.1021 1.0996 1.1126 -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 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 3 4 1 1 1 4 4 5 2 2 2 3 3 9 3 3 3 11 11 12 3 3 3 14 14 15 1 1 1 17 17 18 2 2 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 7 8 4 5 6 5 6 6 3 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 21 117.0764 118.5022 110.0626 111.4059 103.1965 109.2558 111.6806 111.1467 111.6911 113.0685 107.6331 108.912 107.5116 107.7968 112.3127 109.7983 110.0997 108.5232 107.8668 108.1255 110.6862 109.7061 109.9553 109.1832 108.2055 109.0689 112.8698 112.3592 105.0837 108.7946 108.749 108.8148 118.9631 124.1122 116.9246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 7 7 7 3 3 3 8 8 8 4 4 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 4 4 4 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 5 6 17 18 19 3 9 10 20 21 2 9 10 2 9 10 2 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 -70.01 51.3405 170.6757 58.3504 -65.1256 176.708 110.3828 -12.8837 -131.8276 -178.6531 1.2105 -64.9975 60.5961 177.14 172.3764 -62.03 54.5139 49.0022 174.5958 -68.8603 -70.5549 50.2896 169.225 51.2643 172.1088 -68.9558 174.9545 -64.201 54.7344 175.0556 -64.3919 55.5579 56.8657 177.4182 -62.6319 -65.4302 55.1222 175.0721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 102.0703 AuxInfo=1/0/N:5,6,8,7,4,3,2,1/E:(1,2)/CRV:3.3,7.2/rA:21ON2CCCCCC3HHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.860001 0.000000 1.429135 2.464725 0.000000 2.413287 1.467309 1.534513 0.000000 2.405096 3.834329 1.530328 2.548468 0.000000 2.378252 2.887486 1.530377 2.506578 2.505220 0.000000 1.418249 3.450120 2.350056 2.841029 2.802123 3.669276 0.000000 4.055651 1.279574 3.630041 2.310876 4.852942 4.063615 4.401195 0.000000 2.742350 2.115714 2.204344 1.094945 2.816871 3.483328 2.586097 2.598285 0.000000 3.351046 2.098260 2.149127 1.099263 2.772732 2.741984 3.827769 2.593299 1.750920 0.000000 2.838245 4.116769 2.197472 2.719328 1.095178 3.467759 2.676949 4.965700 2.545720 2.965223 0.000000 2.567729 4.633885 2.184271 3.490613 1.095809 2.872130 2.980823 5.749361 3.752544 3.821044 1.770136 0.000000 3.346280 4.231249 2.174219 2.928807 1.096223 2.659902 3.863009 5.147392 3.331428 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AuxInfo=1/0/N:5,6,8,7,4,3,2,1/E:(1,2)/CRV:3.3,7.2/rA:21ON2CCCCCC3HHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.012850 0.000000 1.490615 2.513899 0.000000 2.503257 1.473528 1.563702 0.000000 2.508904 3.849893 1.546094 2.535778 0.000000 2.373961 2.917998 1.538417 2.566967 2.544265 0.000000 1.462343 3.812646 2.518882 3.129799 2.971022 3.751666 0.000000 3.441114 1.295888 3.418897 2.381814 4.738307 4.007920 3.889989 0.000000 2.750274 2.170100 2.196719 1.117150 2.780803 3.519883 2.809883 2.543696 0.000000 3.438771 2.093841 2.170603 1.106741 2.692126 2.854100 4.091370 3.146848 1.796855 0.000000 2.885585 4.161287 2.216028 2.737491 1.105620 3.519004 2.800298 4.845563 2.523436 2.937369 0.000000 2.689875 4.680283 2.183349 3.497380 1.104464 2.822639 3.129137 5.529245 3.747999 3.742575 1.793908 0.000000 3.454141 4.149173 2.187448 2.848917 1.104778 2.751413 4.041742 5.201807 3.253535 2.555144 1.786738 1.788736 0.000000 3.363033 3.176805 2.187996 2.796289 2.844294 1.104563 4.648875 4.422317 3.836420 2.642662 3.830171 3.267821 2.603024 0.000000 2.636097 3.961094 2.174942 3.521358 2.745614 1.103826 3.964669 4.961002 4.350689 3.824541 3.793884 2.571978 3.014652 1.799931 0.000000 2.561374 2.600355 2.175916 2.829994 3.497637 1.100859 3.999871 3.552272 3.809339 3.282249 4.363110 3.794917 3.786797 1.786546 1.795638 0.000000 2.152500 3.509238 2.828459 2.848436 3.315416 4.220585 1.110308 3.375243 2.192648 3.808589 2.898062 3.771173 4.275410 4.982111 4.667229 4.413320 0.000000 2.145073 4.630153 2.869687 3.670662 2.716767 4.131512 1.108747 4.853610 3.292591 4.453859 2.366785 2.652385 3.802597 4.948440 4.163984 4.617060 1.804254 0.000000 2.047420 4.437513 3.406985 4.034083 3.981513 4.410103 1.102121 4.298251 3.747855 5.061430 3.870474 3.972524 5.063704 5.408893 4.507350 4.466526 1.798360 1.797829 0.000000 4.246014 2.066048 4.328524 3.391473 5.733871 4.654034 4.768230 1.099613 3.640642 4.064111 5.913944 6.474082 6.169132 5.045965 5.584829 3.979700 4.315784 5.793160 5.004398 0.000000 3.491325 2.129440 3.673932 2.649621 4.796252 4.600707 3.496636 1.112638 2.319805 3.502311 4.661142 5.581394 5.385301 5.103402 5.474575 4.303129 2.741714 4.436996 3.869242 1.885506 0.000000 2.4855147 1.6234993 1.2907235 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= 106 106 106 106 106 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 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 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= 2775 NPrTT= 13737 LenC2= 2730 LenP2D= 9967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.666501907816 -365.719556176384 -0.053054268568 -365.831484457655 -0.111928281270 -365.841421652276 -0.009937194621 -365.854526724112 -0.013105071836 -365.855530069131 -0.001003345019 -365.855552087123 -0.000022017993 -365.855554751847 -0.000002664724 -365.855620377404 -0.000065625557 -365.855620525742 -0.000000148338 -365.855620525247 0.000000000495 -365.855620541156 -0.000000015909 -365.855620542838 -0.000000001682 -365.855620542967 -0.000000000129 -365.855620542987 -0.000000000020 -365.855620542984 0.000000000002 -365.855620543 16 3.646043462315e+02 -1.670541140380e+03 5.312792587315e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17101259. IVT= 54208 IEndB= 54208 NGot= 2818572288 MDV= 2802435125 LenX= 2802435125 LenY= 2802423448 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98364391e-01 -8.00871369e-02 -1.29191552e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005254967 -0.004817650 0.024331451 -0.006420805 0.000168311 0.009853993 0.002222647 0.020279045 -0.006338189 -0.003936639 0.015112880 -0.006153750 0.001591586 0.008131859 -0.014224873 -0.002960572 0.000320898 0.009571951 -0.008699783 -0.031680605 0.015000251 0.023907460 -0.004703856 0.002223649 -0.003450197 -0.006825597 -0.004065481 -0.000340436 0.005985706 -0.005481147 -0.000038472 -0.004719540 -0.005124783 -0.002994875 0.000367043 0.005067193 -0.000315107 0.006265518 -0.001631341 0.002117856 0.003860843 -0.004338186 -0.006739267 0.000458582 -0.000239975 0.005991722 -0.003852661 0.000021907 0.007783951 -0.002187719 -0.008632559 -0.004192557 0.001683833 -0.010006717 -0.001461309 -0.003266566 0.005804228 -0.000884558 0.000539924 0.000233938 0.004074325 -0.001120249 -0.005871562 0.031680605 0.008503213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -365.872220149687 -365.872310084724 -0.000089935037 -365.872309606760 0.000000477964 -365.872310785120 -0.000001178360 -365.872391200010 -0.000080414890 -365.872391374947 -0.000000174937 -365.872391359692 0.000000015255 -365.872391391640 -0.000000031948 -365.872391397514 -0.000000005874 -365.872391397604 -0.000000000091 -365.872391397619 -0.000000000015 -365.872391397614 0.000000000005 -365.872391398 12 3.640332881938e+02 -1.659450176727e+03 5.260900829967e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17101268. IVT= 54208 IEndB= 54208 NGot= 2818572288 MDV= 2802435125 LenX= 2802435125 LenY= 2802423448 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752440 -13.998624 -9.959646 -9.931543 -9.931532 -9.921917 -9.889484 -9.870806 -0.920187 -0.839456 -0.719874 -0.633933 -0.628593 -0.601145 -0.531173 -0.487000 -0.441044 -0.424948 -0.411590 -0.403929 -0.388008 -0.373118 -0.355541 -0.344564 -0.333762 -0.320162 -0.303153 -0.300862 -0.272801 -0.244958 -0.200562 -0.195429 -0.050556 0.056734 0.078605 0.089330 0.107222 0.117972 0.120068 0.132520 0.141329 0.152712 0.154642 0.161388 0.177998 0.183260 0.191614 0.199714 0.205538 0.205979 0.215574 0.232225 0.266257 0.269034 0.274613 0.283360 0.309431 0.319021 0.325802 0.336567 0.345773 0.364435 0.377921 0.394164 0.413816 0.432770 0.437255 0.465368 0.510236 0.535971 0.549618 0.647289 0.669142 0.717538 0.756686 0.802365 0.844842 0.884177 0.903535 0.912578 0.955363 0.969168 1.012887 1.047995 1.061634 1.073950 1.087221 1.110953 1.131832 1.148255 1.152051 1.161278 1.189508 1.267222 1.289695 1.326346 1.398859 1.725561 22.438355 22.475610 22.544410 22.616635 22.639442 22.653537 31.476439 41.549307 29.118162 22.047514 15.962382 15.956362 15.958842 15.956702 15.955938 15.955582 2.431947 1.970893 1.545713 1.533833 1.405951 1.498686 1.488186 1.541381 1.197649 1.212148 1.100416 1.122564 1.247936 1.124601 1.141885 1.114843 1.156972 1.223197 1.224418 1.340021 1.550835 2.001782 2.078541 1.850759 1.646243 1.766469 1.283383 1.177185 1.341259 1.234214 1.370911 1.348699 1.203981 1.006468 1.205570 1.071455 0.946266 1.244278 1.537828 1.287550 1.272422 1.296024 1.133348 1.242292 1.260741 1.598273 1.179919 1.500915 1.470634 1.801344 1.897851 1.466737 1.114154 2.081625 1.919784 2.345201 2.130701 2.259834 1.808625 1.896067 2.450956 2.925821 2.024020 2.139493 2.100460 2.193298 2.530513 2.652612 2.465838 2.997007 3.051633 2.834877 3.097205 3.049975 2.613341 2.769367 2.689446 2.574767 2.706068 2.609525 2.682797 2.637854 2.602093 2.632657 2.788826 2.625592 3.191909 2.896069 3.441844 5.288656 57.406539 57.402983 57.397739 57.400147 57.381337 57.388309 80.070171 105.845415 3.640332881938D+02 PT1558.400S 2017-04-14T04:23:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C H H H H H H H H H H H H H -0.235408 0.081670 0.393493 -0.555171 -0.791990 -0.759977 -0.567676 -0.471954 0.239343 0.236297 0.212999 0.246907 0.223642 0.195377 0.223125 0.271168 0.207600 0.213515 0.237732 0.221248 0.178060 0.00000 -9.92192 -9.88948 -9.87081 -0.92019 -0.83946 -0.71987 -0.63393 -0.62859 -0.60115 -0.53117 -0.48700 -0.44104 -0.42495 -0.41159 -0.40393 -0.38801 -0.37312 -0.35554 -0.34456 -0.33376 -0.32016 -0.30315 -0.30086 -0.27280 -0.24496 -0.20056 -0.19543 -0.05056 0.05673 0.07861 0.08933 0.10722 0.11797 0.12007 0.13252 0.14133 0.15271 0.15464 0.16139 0.17800 0.18326 0.19161 0.19971 0.20554 0.20598 0.21557 0.23223 0.26626 0.26903 0.27461 0.28336 0.30943 0.31902 0.32580 0.33657 0.34577 0.36443 0.37792 0.39416 0.41382 0.43277 0.43725 0.46537 0.51024 0.53597 0.54962 0.64729 0.66914 0.71754 0.75669 0.80237 0.84484 0.88418 0.90353 0.91258 0.95536 0.96917 1.01289 1.04799 1.06163 1.07395 1.08722 1.11095 1.13183 1.14826 1.15205 1.16128 1.18951 1.26722 1.28969 1.32635 1.39886 1.72556 22.43836 22.47561 22.54441 22.61664 22.63944 22.65354 31.47644 41.54931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75244 -13.99862 -9.95965 -9.93154 -9.93153 -9.92192 -9.88948 -9.87081 -0.92019 -0.83946 -0.71987 -0.63393 -0.62859 -0.60115 -0.53117 -0.48700 -0.44104 -0.42495 -0.41159 -0.40393 -0.38801 -0.37312 -0.35554 -0.34456 -0.33376 -0.32016 -0.30315 -0.30086 -0.27280 -0.24496 -0.20056 -0.19543 -0.05056 0.05673 0.07861 0.08933 0.10722 0.11797 0.12007 0.13252 0.14133 0.15271 0.15464 0.16139 0.17800 0.18326 0.19161 0.19971 0.20554 0.20598 0.21557 0.23223 0.26626 0.26903 0.27461 0.28336 0.30943 0.31902 0.32580 0.33657 0.34577 0.36443 0.37792 0.39416 0.41382 0.43277 0.43725 0.46537 0.51024 0.53597 0.54962 0.64729 0.66914 0.71754 0.75669 0.80237 0.84484 0.88418 0.90353 0.91258 0.95536 0.96917 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-0.00275 0.03454 0.01505 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13242 0.85935 0.94590 0.91864 1.34367 0.93390 1.12443 0.48508 0.14874 0.38798 1.15985 0.83035 0.89474 0.74022 0.88805 1.09812 0.90266 0.04716 0.17927 0.20731 1.17458 0.81399 0.75253 0.43851 0.87021 0.75786 0.84239 0.01782 -0.03624 0.01898 1.17434 0.81415 0.73577 0.65082 0.82726 0.94282 0.86852 0.06109 0.26918 0.13630 1.17424 0.81430 0.72471 0.70306 0.88913 0.92099 0.90450 0.17523 0.22850 0.20411 1.17423 0.81426 0.72707 0.69708 0.94032 0.88015 0.89559 0.22741 0.16301 0.18570 1.17435 0.81436 0.74607 0.67113 0.94541 0.76978 0.91866 0.19062 0.09970 0.19377 1.17453 0.81434 0.78492 0.55999 0.87047 0.88234 0.81952 0.15876 0.15712 0.23025 0.51276 0.31242 0.51141 0.26114 0.51188 0.27331 0.50807 0.25476 0.50903 0.27001 0.50981 0.29391 0.50980 0.27456 0.50698 0.23487 0.51464 0.29518 0.51441 0.27284 0.51353 0.25147 0.51379 0.26349 0.51052 0.31704 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 N C C C C C C H H H H H H H H H H H H H -0.280100 0.052259 0.349390 -0.480259 -0.738771 -0.704833 -0.523837 -0.452227 0.174814 0.227447 0.214815 0.237166 0.220962 0.196287 0.215649 0.258154 0.190181 0.212751 0.235002 0.222713 0.172438 0.00000 -2.80192267e-01 -5.57174380e-01 -8.90946582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7122 -1.4162 -2.2646 2.7642 -49.5268 -47.6250 -51.6233 -3.6108 1.1124 0.1445 0.0649 1.9667 -2.0316 -3.6108 1.1124 0.1445 2.5170 -19.6451 15.4681 -6.3280 -15.0974 9.0772 1.2714 -2.3720 3.5907 -0.9708 -707.7952 -450.5678 -243.4570 -12.5391 3.9583 13.2677 -14.4416 -10.0786 -0.3745 -208.0356 -166.1279 -113.3149 1.0706 -7.1813 3.9336 0 -365.8723914 4.775E-9 2.052E-5 0.0482624,1.4621838,-1.5104463,-2.6845535,0.8270711,0.1074692 C01 [X(C6H13N1O1)] -0.2801923 -0.5571744 -0.8909466 @ -0.000008285 -0.000059583 0.000008496 0.000016770 -0.000018278 0.000009186 0.000059638 0.000031444 -0.000048911 -0.000061976 -0.000005526 0.000003230 -0.000006017 -0.000009122 -0.000033083 -0.000018246 -0.000016763 0.000019833 -0.000002508 0.000052367 0.000047544 0.000031379 0.000019328 -0.000010575 0.000024598 0.000006117 0.000010967 -0.000006324 0.000012118 -0.000007459 -0.000005635 -0.000002706 0.000004433 -0.000011518 0.000000644 0.000003943 -0.000003623 0.000000859 0.000010754 0.000003401 -0.000005090 -0.000010869 -0.000006962 -0.000001303 -0.000008064 -0.000003232 0.000015169 -0.000004485 -0.000000314 0.000001404 -0.000010230 0.000009025 -0.000018008 0.000001132 0.000003979 0.000002850 0.000005367 -0.000007166 0.000000506 0.000005867 -0.000006983 -0.000006427 0.000002924 102.0703 AuxInfo=1/0/N:5,6,8,7,4,3,2,1/E:(1,2)/CRV:3.3,7.2/rA:21ON2CCCCCC3HHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000005385 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:5,6,8,7,4,3,2,1/E:(1,2)/CRV:3.3,7.2/rA:21ON2CCCCCC3HHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16628.inp" -scrdir="/scratch/" chk=000005385-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 000005385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 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| 0.000136 0.000039 0.029329 0.007062 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.131675e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 403.4543746396 106 244 106 32 32 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 0 102.0703 AuxInfo=1/0/N:5,6,8,7,4,3,2,1/E:(1,2)/CRV:3.3,7.2/rA:21ON2CCCCCC3HHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.012850 0.000000 1.490615 2.513899 0.000000 2.503257 1.473528 1.563702 0.000000 2.508904 3.849894 1.546094 2.535779 0.000000 2.373962 2.917999 1.538418 2.566967 2.544265 0.000000 1.462343 3.812647 2.518882 3.129799 2.971022 3.751666 0.000000 3.441115 1.295888 3.418897 2.381813 4.738308 4.007921 3.889989 0.000000 2.750274 2.170101 2.196719 1.117151 2.780803 3.519884 2.809883 2.543696 0.000000 3.438772 2.093842 2.170603 1.106742 2.692127 2.854101 4.091371 3.146849 1.796856 0.000000 2.885585 4.161288 2.216028 2.737492 1.105620 3.519004 2.800298 4.845563 2.523436 2.937369 0.000000 2.689875 4.680284 2.183349 3.497381 1.104464 2.822638 3.129137 5.529246 3.748000 3.742575 1.793908 0.000000 3.454141 4.149174 2.187448 2.848917 1.104778 2.751412 4.041742 5.201808 3.253535 2.555144 1.786738 1.788736 0.000000 3.363033 3.176805 2.187997 2.796289 2.844294 1.104562 4.648875 4.422317 3.836420 2.642662 3.830171 3.267821 2.603024 0.000000 2.636097 3.961095 2.174943 3.521358 2.745614 1.103826 3.964669 4.961002 4.350690 3.824542 3.793884 2.571977 3.014652 1.799931 0.000000 2.561374 2.600355 2.175916 2.829993 3.497638 1.100860 3.999871 3.552271 3.809339 3.282249 4.363110 3.794917 3.786798 1.786546 1.795639 0.000000 2.152500 3.509238 2.828459 2.848435 3.315416 4.220585 1.110308 3.375243 2.192648 3.808590 2.898062 3.771173 4.275410 4.982111 4.667229 4.413319 0.000000 2.145073 4.630154 2.869687 3.670662 2.716767 4.131512 1.108747 4.853610 3.292591 4.453860 2.366785 2.652385 3.802597 4.948441 4.163984 4.617060 1.804254 0.000000 2.047420 4.437514 3.406985 4.034083 3.981513 4.410103 1.102121 4.298251 3.747856 5.061431 3.870475 3.972524 5.063704 5.408894 4.507351 4.466526 1.798361 1.797829 0.000000 4.246015 2.066048 4.328524 3.391473 5.733872 4.654035 4.768230 1.099614 3.640643 4.064111 5.913945 6.474082 6.169132 5.045965 5.584830 3.979699 4.315784 5.793160 5.004399 0.000000 3.491325 2.129440 3.673932 2.649620 4.796252 4.600708 3.496636 1.112638 2.319805 3.502311 4.661142 5.581395 5.385301 5.103402 5.474575 4.303129 2.741714 4.436996 3.869243 1.885507 0.000000 C6H13NO 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 0 102.0703 AuxInfo=1/0/N:5,6,8,7,4,3,2,1/E:(1,2)/CRV:3.3,7.2/rA:21ON2CCCCCC3HHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s1;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 2.4855143 1.6234989 1.2907232 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= 2775 NPrTT= 13737 LenC2= 2730 LenP2D= 9967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.695674109493 -365.746086680853 -0.050412571361 -365.851113272255 -0.105026591402 -365.860246948605 -0.009133676350 -365.871204014207 -0.010957065602 -365.872323928905 -0.001119914698 -365.872342771680 -0.000018842775 -365.872345022938 -0.000002251258 -365.872373841916 -0.000028818978 -365.872374019409 -0.000000177493 -365.872374007843 0.000000011566 -365.872374037790 -0.000000029947 -365.872374043068 -0.000000005278 -365.872374043197 -0.000000000129 -365.872374043215 -0.000000000019 -365.872374043217 -0.000000000001 -365.872374043 16 3.640333957748e+02 -1.659450288598e+03 5.260901441403e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17100812. IVT= 53752 IEndB= 53752 NGot= 939524096 MDV= 923387389 LenX= 923387389 LenY= 923375712 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17101293. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.59D-15 1.52D-09 XBig12= 8.70D+01 4.01D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.59D-15 1.52D-09 XBig12= 1.01D+01 8.94D-01. 63 vectors produced by pass 2 Test12= 3.59D-15 1.52D-09 XBig12= 3.44D-02 2.73D-02. 63 vectors produced by pass 3 Test12= 3.59D-15 1.52D-09 XBig12= 4.97D-06 3.01D-04. 26 vectors produced by pass 4 Test12= 3.59D-15 1.52D-09 XBig12= 3.59D-10 2.44D-06. 3 vectors produced by pass 5 Test12= 3.59D-15 1.52D-09 XBig12= 1.71D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 281 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.386 7.167 79.219 -5.133 0.296 63.508 127.460 18.588 133.178 -8.533 -1.456 103.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT498.300S 2017-04-14T04:25:57.000+02:00 -18.75244 -13.99861 -9.95965 -9.93154 -9.93153 -9.92191 -9.88948 -9.87081 -0.92019 -0.83945 -0.71987 -0.63393 -0.62859 -0.60115 -0.53117 -0.48700 -0.44104 -0.42495 -0.41159 -0.40392 -0.38801 -0.37312 -0.35554 -0.34456 -0.33376 -0.32016 -0.30315 -0.30086 -0.27280 -0.24496 -0.20056 -0.19542 -0.05054 0.05673 0.07860 0.08933 0.10722 0.11797 0.12007 0.13253 0.14133 0.15271 0.15465 0.16140 0.17800 0.18326 0.19161 0.19971 0.20553 0.20598 0.21558 0.23221 0.26626 0.26904 0.27462 0.28336 0.30944 0.31902 0.32580 0.33658 0.34580 0.36444 0.37793 0.39417 0.41382 0.43278 0.43730 0.46538 0.51024 0.53598 0.54961 0.64729 0.66914 0.71753 0.75670 0.80237 0.84485 0.88418 0.90353 0.91258 0.95536 0.96917 1.01288 1.04800 1.06163 1.07395 1.08723 1.11095 1.13184 1.14826 1.15205 1.16128 1.18951 1.26722 1.28969 1.32634 1.39885 1.72555 22.43836 22.47562 22.54440 22.61664 22.63944 22.65354 31.47646 41.54930 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 N C C C C C C H H H H H H H H H H H H H -0.280074 0.052183 0.349228 -0.480096 -0.738708 -0.704776 -0.523831 -0.452161 0.174809 0.227427 0.214807 0.237155 0.220952 0.196282 0.215642 0.258144 0.190172 0.212740 0.234989 0.222712 0.172402 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.280074 0.052183 0.349228 -0.077860 -0.065794 -0.034707 0.114070 -0.057047 0.00000 -2.80677992e-01 5.75985003e-01 8.78756001e-01 8.53860465e+01 7.16684522e+00 7.92187337e+01 -5.13313301e+00 2.95845879e-01 6.35080854e+01 -17.7642 -4.0426 -0.0005 0.0004 0.0006 10.8774 41.3625 79.4132 104.1689 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 40.8266 79.3126 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