Gaussian 09 GINC-KIMIK2194 CBGUSER 000002370 EM64L-G09RevD.01 17-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 144.08709999999996 1 1 AuxInfo=1/0/N:10,7,8,9,5,6,11,4,3,2,1/E:(2,3,4)/CRV:7.3,9.4,10.1/rA:28OO1N4NCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s3;s3;s3;s6;s1s2s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-169563.inp" -scrdir="/scratch/" chk=000002370.chk nprocshared=24 mem=100GB #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 000002370 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 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 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 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 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 11 11 5 7 8 9 11 27 28 6 12 13 10 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4256 1.367 1.2265 1.5219 1.5219 1.522 1.5219 1.373 1.0145 1.0144 1.5252 1.0969 1.0964 1.523 1.0959 1.094 1.095 1.0926 1.0941 1.0942 1.094 1.0941 1.0925 1.0965 1.0958 1.0937 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 6 5 5 5 7 7 8 11 11 27 3 3 3 6 6 12 1 1 1 5 5 10 3 3 3 15 15 16 3 3 3 18 18 19 3 3 3 21 21 22 6 6 6 24 24 25 1 1 2 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 7 8 9 8 9 9 27 28 28 6 12 13 12 13 13 5 10 14 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 4 4 115.9527 109.4725 109.4615 109.4769 109.4769 109.4708 109.4687 121.3477 121.4108 117.2415 111.0754 106.9462 107.8191 111.0903 111.0302 108.723 108.9266 109.5491 108.9297 114.1097 109.2706 105.9259 108.6958 107.8721 110.4689 109.8663 111.3424 108.5318 108.3386 108.8019 108.3971 110.4764 110.5462 110.2156 109.9915 111.1049 107.3399 114.1716 108.0355 105.8477 110.6533 112.7677 110.6619 106.8905 108.3194 107.35 125.0731 110.6354 124.2915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 11 11 11 6 6 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 27 27 28 28 3 3 3 12 12 12 13 13 13 1 1 1 5 5 5 14 14 14 1 1 1 1 1 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 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 5 10 14 2 4 6 12 13 6 12 13 6 12 13 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 1 10 14 1 10 14 1 10 14 24 25 26 24 25 26 24 25 26 -176.6112 57.938 -57.5045 30.002 -150.0001 57.7308 179.101 -64.1286 177.7326 -60.8972 55.8732 -62.2729 59.0973 175.8676 51.2298 170.3121 -71.2105 -68.7626 50.3197 168.7971 171.2373 -69.6804 48.797 60.8318 -179.0249 -59.1617 -179.1691 -59.0258 60.8375 -59.1677 60.9756 -179.1611 -38.6572 88.7497 -155.9627 -158.662 -31.2551 84.0325 81.3329 -151.2602 -35.9726 0.0062 -179.9959 179.9811 -0.021 56.4804 179.2322 -62.4134 -62.4289 60.3229 178.6773 176.4485 -60.7997 57.5547 54.2195 -65.4461 174.2949 -68.1924 172.142 51.883 171.5623 51.8968 -68.3622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 25035 LenC2= 4866 LenP2D= 16778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.80D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00303 0.00397 0.00428 0.00502 0.01092 0.01141 0.01800 0.02033 0.03079 0.03678 0.04480 0.04609 0.04976 0.05111 0.05327 0.05513 0.05589 0.05755 0.05776 0.05803 0.05839 0.05971 0.06073 0.06175 0.06649 0.07838 0.09316 0.12984 0.14602 0.14963 0.15309 0.15788 0.15924 0.15983 0.15989 0.16001 0.16012 0.16029 0.16053 0.16116 0.16301 0.16437 0.16648 0.17454 0.19199 0.20673 0.24405 0.25264 0.28118 0.28816 0.29237 0.30179 0.30794 0.31302 0.32019 0.33975 0.34037 0.34144 0.34158 0.34212 0.34252 0.34272 0.34335 0.34337 0.34351 0.34387 0.34425 0.34710 0.34942 0.35519 0.40992 0.45259 0.45337 0.45965 0.50559 0.65896 0.89395 RFO step: Lambda=-1.58724008D-06. 1 2 3 0.00206113 0.00000385 0.00000000 0.00000335 0.00000155 0.00000155 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.81590 2.68803 2.38544 2.93726 2.89530 2.89349 2.89408 2.57423 1.92534 1.92479 2.91098 2.08650 2.08690 2.90629 2.08716 2.08113 2.08109 2.08133 2.08057 2.07953 2.07990 2.07879 2.07261 2.08142 2.08585 2.08201 2.08711 2.02305 1.94288 1.86513 1.95181 1.90601 1.90426 1.89237 2.10884 2.07637 2.09605 2.07496 1.85571 1.83712 1.91131 1.88340 1.89430 1.93470 1.85784 1.88767 1.90489 1.94958 1.92704 1.90229 1.88883 1.89970 1.91407 1.93972 1.91838 1.90481 1.90155 1.90801 1.91539 1.91918 1.91474 1.90436 1.90132 1.88982 1.93801 1.91958 1.91000 1.94563 1.90901 1.93744 1.88486 1.89965 1.88554 2.14334 1.92234 2.21686 -1.92566 2.28802 0.21715 0.33654 -2.84128 0.84782 3.01185 -1.26350 2.92762 -1.19153 0.81630 -1.28730 0.87673 2.88456 0.90771 2.98837 -1.21047 -1.14753 0.93312 3.01747 3.07004 -1.13249 0.95186 1.00114 3.09233 -1.09855 3.10467 -1.08732 1.00498 -1.10547 0.98571 3.07802 -0.88281 1.23553 -2.97186 -3.03985 -0.92151 1.15428 1.16919 -2.99565 -0.91986 0.10210 -3.07763 -3.10622 -0.00277 1.34938 -2.89301 -0.75713 -0.78718 1.25362 -2.89369 -2.84608 -0.80528 1.33060 1.10704 -0.97619 -3.05517 -0.98193 -3.06515 1.13905 -3.13128 1.06868 -1.01031 -0.00002 0.00007 0.00012 -0.00009 -0.00016 -0.00002 -0.00011 0.00002 0.00001 -0.00012 -0.00013 -0.00003 -0.00006 0.00001 -0.00005 0.00001 -0.00005 -0.00012 0.00000 -0.00001 0.00002 0.00012 -0.00012 -0.00014 0.00000 -0.00011 0.00001 -0.00015 -0.00006 0.00005 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00049 0.00015 0.00016 0.00015 0.00011 -0.00007 -0.00011 -0.00001 0.00008 0.00014 -0.00009 0.00000 0.00007 0.00004 -0.00015 -0.00002 0.00002 0.00005 0.00005 0.00007 -0.00002 -0.00005 -0.00002 -0.00003 0.00015 -0.00007 -0.00017 -0.00008 0.00007 0.00010 0.00000 0.00007 0.00002 -0.00003 0.00000 -0.00005 -0.00007 0.00000 0.00007 0.00018 0.00007 0.00005 0.00012 0.00012 -0.00002 -0.00003 0.00003 0.00003 0.00001 0.00008 0.00005 0.00004 0.00010 0.00002 0.00006 0.00005 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00007 -0.00008 0.00007 0.00002 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00007 0.00007 -0.00001 0.00000 0.00003 0.00003 0.00003 0.00007 -0.00004 -0.00003 0.00000 -0.00005 -0.00005 -0.00004 0.00001 0.00001 0.00002 0.00004 0.00003 0.00005 -0.00009 0.00001 0.00009 -0.00019 -0.00005 0.00010 -0.00064 -0.00009 -0.00002 -0.00009 0.00022 -0.00005 -0.00004 0.00014 -0.00012 0.00005 -0.00005 0.00005 0.00001 0.00002 -0.00002 0.00016 -0.00030 -0.00020 -0.00003 -0.00012 -0.00001 0.00019 -0.00009 0.00054 -0.00004 0.00002 0.00003 -0.00046 -0.00002 -0.00003 0.00016 -0.00011 0.00018 0.00008 0.00022 -0.00039 0.00002 0.00066 -0.00034 0.00037 -0.00033 -0.00045 0.00010 -0.00028 -0.00007 -0.00046 0.00005 0.00032 0.00042 0.00025 0.00021 -0.00009 -0.00013 -0.00004 -0.00020 0.00000 0.00053 -0.00029 -0.00129 0.00055 0.00051 -0.00032 0.00015 0.00017 0.00002 0.00010 -0.00011 -0.00002 0.00011 -0.00007 0.00171 0.00195 0.00182 0.00015 0.00054 -0.00025 0.00012 0.00026 0.00005 0.00042 0.00056 -0.00019 0.00018 0.00032 -0.00051 -0.00064 -0.00045 -0.00112 -0.00126 -0.00106 -0.00060 -0.00074 -0.00054 -0.00239 -0.00227 -0.00243 -0.00217 -0.00205 -0.00222 -0.00239 -0.00227 -0.00244 -0.00361 -0.00486 -0.00410 -0.00348 -0.00473 -0.00398 -0.00325 -0.00450 -0.00375 -0.00066 -0.00024 0.00193 0.00234 0.00066 0.00043 0.00004 0.00030 0.00008 -0.00032 0.00038 0.00016 -0.00024 -0.00097 -0.00089 -0.00095 -0.00139 -0.00131 -0.00137 -0.00067 -0.00058 -0.00064 0.00009 0.00022 0.00006 0.00023 -0.00047 -0.00018 0.00062 0.00003 0.00004 -0.00014 -0.00013 -0.00006 -0.00006 -0.00015 -0.00001 0.00005 -0.00011 -0.00030 0.00001 -0.00004 0.00008 0.00015 -0.00022 -0.00018 0.00004 -0.00017 0.00003 -0.00054 -0.00030 -0.00019 0.00024 0.00035 -0.00028 0.00020 -0.00003 0.00019 -0.00005 -0.00048 0.00000 -0.00014 0.00062 -0.00013 0.00015 -0.00031 0.00024 0.00018 0.00020 -0.00039 0.00010 0.00064 0.00030 -0.00035 0.00001 -0.00038 -0.00020 0.00015 0.00018 0.00002 -0.00011 -0.00019 -0.00005 0.00058 -0.00075 -0.00056 0.00042 0.00022 0.00005 0.00030 0.00037 -0.00014 -0.00019 -0.00012 -0.00023 -0.00028 -0.00006 0.00034 -0.00255 -0.00277 -0.00312 0.00391 0.00411 0.00126 0.00175 0.00186 0.00140 0.00189 0.00199 0.00166 0.00215 0.00225 0.00101 0.00156 0.00129 0.00121 0.00176 0.00149 0.00092 0.00147 0.00121 0.00310 0.00316 0.00323 0.00283 0.00289 0.00295 0.00281 0.00287 0.00294 0.00105 0.00146 0.00078 0.00146 0.00187 0.00119 0.00109 0.00149 0.00081 -0.00027 -0.00007 0.00182 0.00201 -0.00065 -0.00042 -0.00040 -0.00083 -0.00059 -0.00058 -0.00128 -0.00104 -0.00103 0.00160 0.00141 0.00156 0.00172 0.00153 0.00167 0.00201 0.00182 0.00196 0.00001 0.00023 0.00015 0.00004 -0.00053 -0.00008 -0.00003 -0.00006 0.00002 -0.00022 0.00009 -0.00011 -0.00011 -0.00001 -0.00013 0.00010 -0.00016 -0.00025 0.00002 -0.00002 0.00006 0.00031 -0.00051 -0.00038 0.00001 -0.00029 0.00002 -0.00035 -0.00039 0.00035 0.00020 0.00037 -0.00025 -0.00026 -0.00004 0.00018 0.00012 -0.00058 0.00018 -0.00006 0.00084 -0.00052 0.00017 0.00036 -0.00010 0.00055 -0.00013 -0.00085 0.00020 0.00036 0.00023 -0.00081 0.00007 -0.00006 0.00021 0.00040 0.00039 -0.00007 -0.00024 -0.00023 -0.00025 0.00059 -0.00021 -0.00085 -0.00088 0.00077 0.00057 -0.00003 0.00051 0.00003 -0.00017 -0.00002 -0.00035 -0.00030 0.00005 0.00027 -0.00084 -0.00082 -0.00129 0.00406 0.00465 0.00101 0.00188 0.00212 0.00145 0.00232 0.00256 0.00147 0.00233 0.00257 0.00050 0.00092 0.00085 0.00008 0.00050 0.00043 0.00032 0.00074 0.00067 0.00072 0.00090 0.00079 0.00066 0.00084 0.00073 0.00042 0.00060 0.00050 -0.00255 -0.00339 -0.00332 -0.00202 -0.00286 -0.00279 -0.00217 -0.00301 -0.00294 -0.00093 -0.00031 0.00374 0.00436 0.00001 0.00002 -0.00037 -0.00052 -0.00051 -0.00090 -0.00089 -0.00088 -0.00127 0.00063 0.00053 0.00061 0.00033 0.00023 0.00031 0.00134 0.00123 0.00132 2.81590 2.68825 2.38559 2.93729 2.89477 2.89341 2.89405 2.57416 1.92537 1.92457 2.91106 2.08639 2.08679 2.90628 2.08703 2.08123 2.08093 2.08108 2.08059 2.07951 2.07996 2.07910 2.07210 2.08104 2.08586 2.08172 2.08713 2.02270 1.94250 1.86547 1.95201 1.90638 1.90401 1.89211 2.10879 2.07655 2.09617 2.07438 1.85589 1.83706 1.91215 1.88288 1.89447 1.93506 1.85774 1.88823 1.90477 1.94873 1.92724 1.90266 1.88905 1.89889 1.91414 1.93967 1.91859 1.90521 1.90194 1.90794 1.91515 1.91896 1.91449 1.90495 1.90110 1.88897 1.93713 1.92035 1.91057 1.94560 1.90952 1.93747 1.88469 1.89963 1.88520 2.14304 1.92239 2.21713 -1.92650 2.28720 0.21586 0.34059 -2.83663 0.84883 3.01373 -1.26139 2.92907 -1.18922 0.81885 -1.28583 0.87907 2.88714 0.90821 2.98929 -1.20962 -1.14745 0.93362 3.01790 3.07036 -1.13175 0.95253 1.00186 3.09323 -1.09776 3.10533 -1.08648 1.00571 -1.10505 0.98632 3.07851 -0.88536 1.23214 -2.97518 -3.04187 -0.92437 1.15149 1.16702 -2.99867 -0.92280 0.10117 -3.07794 -3.10248 0.00159 1.34939 -2.89299 -0.75750 -0.78770 1.25311 -2.89459 -2.84697 -0.80616 1.32932 1.10767 -0.97566 -3.05456 -0.98160 -3.06492 1.13936 -3.12994 1.06991 -1.00899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000489 0.000079 0.007922 0.002061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.107626e-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 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 11 11 5 7 8 9 11 27 28 6 12 13 10 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4901 1.4224 1.2623 1.5543 1.5321 1.5312 1.5315 1.3622 1.0188 1.0186 1.5404 1.1041 1.1043 1.5379 1.1045 1.1013 1.1013 1.1014 1.101 1.1004 1.1006 1.1001 1.0968 1.1014 1.1038 1.1018 1.1045 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 6 5 5 5 7 7 8 11 11 27 3 3 3 6 6 12 1 1 1 5 5 10 3 3 3 15 15 16 3 3 3 18 18 19 3 3 3 21 21 22 6 6 6 24 24 25 1 1 2 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 7 8 9 8 9 9 27 28 28 6 12 13 12 13 13 5 10 14 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 4 4 115.9124 111.3191 106.864 111.8303 109.2063 109.1062 108.4247 120.8274 118.9671 120.0948 118.8865 106.3245 105.2594 109.5102 107.9107 108.5356 110.85 106.4462 108.1558 109.1423 111.7025 110.4113 108.9934 108.2218 108.8446 109.6682 111.138 109.9149 109.1373 108.9507 109.3208 109.7439 109.9612 109.7064 109.112 108.9375 108.2787 111.0397 109.9839 109.4349 111.4761 109.3781 111.0069 107.9948 108.842 108.0336 122.8045 110.1418 127.0166 -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 = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 11 11 11 6 6 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 27 27 28 28 3 3 3 12 12 12 13 13 13 1 1 1 5 5 5 14 14 1 1 1 1 1 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 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 5 10 14 2 4 6 12 13 6 12 13 6 12 13 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 1 10 14 1 10 14 1 10 14 24 25 26 24 25 26 24 25 -110.3322 131.0939 12.4419 19.2822 -162.7936 48.5763 172.5663 -72.3935 167.7401 -68.2699 46.7703 -73.7569 50.2331 165.2733 52.008 171.2208 -69.3548 -65.7488 53.4641 172.8885 175.9003 -64.8868 54.5376 57.3613 177.1776 -62.9423 177.8847 -62.299 57.5811 -63.339 56.4772 176.3574 -50.5811 70.7909 -170.2752 -174.1707 -52.7988 66.1352 66.9897 -171.6383 -52.7044 5.8501 -176.3351 -177.9735 -0.1587 77.3139 -165.7571 -43.3805 -45.1019 71.8271 -165.7962 -163.0682 -46.1392 76.2375 63.4287 -55.9313 -175.0482 -56.2602 -175.6202 65.2629 -179.4093 61.2306 -DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:10,7,8,9,5,6,11,4,3,2,1/E:(2,3,4)/CRV:7.3,9.4,10.1/rA:28OO1N4NCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s3;s3;s3;s6;s1s2s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302181 0.000000 2.854095 4.698165 0.000000 2.253156 2.299377 4.986026 0.000000 2.401914 4.233868 1.521894 4.615208 0.000000 1.425590 2.772869 2.512355 3.503027 1.525236 0.000000 3.391525 4.561200 1.521883 5.424700 2.485253 2.923738 0.000000 4.270875 6.210212 1.521983 6.357053 2.485167 3.848318 2.485393 0.000000 2.517395 4.501243 1.521887 4.191523 2.485324 2.971378 2.485222 2.485271 0.000000 2.409366 3.064597 3.893381 3.812170 2.558095 1.523049 4.342744 5.042999 4.366232 0.000000 1.367000 1.226549 4.110972 1.372996 3.670973 2.367844 4.339005 5.580157 3.664120 2.848903 0.000000 2.695159 4.776938 2.119550 4.677310 1.096896 2.175676 3.418757 2.685504 2.670441 2.834320 4.001614 0.000000 3.360108 4.880637 2.130630 5.563616 1.096432 2.174572 2.726403 2.656878 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3.466356 2.168766 5.072238 5.913280 5.427606 1.101752 3.522078 3.801236 3.656078 2.520768 4.943922 6.166190 4.698175 6.064483 6.856486 5.905272 5.529655 5.083878 6.472222 1.784259 0.000000 3.404562 4.756175 4.184398 5.454583 2.806023 2.191550 4.450229 4.953926 5.242513 1.104453 4.453216 3.312113 2.451129 2.525444 4.019356 5.528201 4.444190 5.157164 5.962691 4.667732 5.399739 5.218411 6.198102 1.795991 1.785238 0.000000 2.420917 3.245577 5.425479 1.018849 4.861129 3.865404 5.912311 6.792519 4.826331 4.426515 2.077538 4.765278 5.821291 4.229687 6.531583 6.669563 5.192795 6.794847 7.371676 7.416818 4.727120 4.009836 5.716968 4.522073 4.120740 5.493044 0.000000 3.233689 2.618099 5.631064 1.018556 5.475101 4.489004 5.741452 7.094848 4.897461 5.385598 2.058411 5.634821 6.457581 4.454112 6.470031 6.321296 4.830417 7.315240 7.470062 7.755414 5.114170 3.861110 5.563537 5.758677 5.070559 6.331064 1.765286 0.000000 1.4793753 0.7518177 0.6070071 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= 142 142 142 143 143 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 25035 LenC2= 4857 LenP2D= 16765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.05D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -535.681296973543 -535.629610682056 0.051686291487 -535.868659809841 -0.239049127785 -535.829586964887 0.039072844954 -535.934316129370 -0.104729164483 -535.969255936483 -0.034939807113 -535.969826935359 -0.000570998876 -535.969883332942 -0.000056397583 -535.969887482542 -0.000004149600 -535.969873224222 0.000014258319 -535.969873191122 0.000000033100 -535.969873435062 -0.000000243940 -535.969873497087 -0.000000062025 -535.969873509649 -0.000000012562 -535.969873509982 -0.000000000333 -535.969873509988 -0.000000000006 -535.969873509996 -0.000000000008 -535.969873510 17 5.340422702652e+02 -2.666930637759e+03 8.817091469243e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56111394. IVT= 85134 IEndB= 85134 NGot= 13421772800 MDV= 13367185647 LenX= 13367185647 LenY= 13367164470 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.99810816e+00 4.96376400e-01 -9.94777475e-01 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 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017125576 0.013909228 -0.027182094 -0.008441413 -0.018595524 0.037056217 -0.002751724 0.003509521 0.004419836 0.005278895 0.006208383 -0.008782091 -0.007634971 0.000730350 -0.005581120 -0.000098184 -0.030086566 0.017423584 0.006811376 0.004568532 0.000842061 -0.003824485 -0.002003362 0.001006744 0.019465316 0.022428262 0.000835419 0.005436905 -0.010057257 -0.010314764 -0.038340687 0.024772532 -0.016409247 -0.000047238 -0.000211057 -0.004890307 -0.000540425 -0.004069636 0.002317442 0.000043411 0.000032089 0.008602051 0.000666936 -0.003327445 0.003166034 0.002829301 0.002545768 0.002307168 -0.003139226 -0.001220270 0.000986780 0.001741754 0.000057359 -0.004276572 0.002601454 0.002555520 0.000475046 0.003528669 -0.003662707 0.000265153 -0.005125775 -0.000339480 0.000998105 -0.004257035 -0.004258667 -0.005064467 0.007086962 0.002672842 -0.000997522 0.000877947 -0.000681497 -0.007032936 -0.001718784 0.002724244 0.005928052 0.002069417 -0.006442616 0.000652956 0.002237995 -0.000554634 -0.003660585 -0.001881967 -0.001203910 0.006909056 0.038340687 0.010150084 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.997278775877 -535.997658497847 -0.000379721970 -535.997648393176 0.000010104671 -535.997662043965 -0.000013650789 -535.997752302636 -0.000090258671 -535.997752060438 0.000000242198 -535.997752535765 -0.000000475327 -535.997752542282 -0.000000006517 -535.997752567306 -0.000000025024 -535.997752568713 -0.000000001407 -535.997752568773 -0.000000000060 -535.997752568780 -0.000000000007 -535.997752569 12 5.333849327046e+02 -2.649395231119e+03 8.735223528062e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56111394. IVT= 85134 IEndB= 85134 NGot= 13421772800 MDV= 13367185647 LenX= 13367185647 LenY= 13367164470 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= 10440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.931742 -18.879607 -14.284970 -14.154027 -10.181645 -10.113832 -10.111026 -10.101811 -10.090870 -10.088315 -10.021964 -1.138618 -1.082049 -1.057763 -0.969161 -0.876458 -0.832748 -0.827154 -0.800200 -0.728132 -0.715222 -0.664994 -0.642833 -0.629557 -0.621541 -0.613380 -0.593517 -0.558478 -0.546504 -0.541821 -0.526183 -0.524657 -0.512488 -0.510916 -0.508668 -0.500448 -0.497144 -0.487861 -0.476763 -0.458156 -0.433844 -0.385982 -0.366355 -0.362184 -0.142767 -0.136461 -0.094180 -0.088921 -0.080862 -0.077743 -0.074977 -0.052750 -0.040605 -0.027734 -0.024049 -0.019640 -0.011290 -0.005791 -0.001144 0.006253 0.012086 0.023829 0.031062 0.037843 0.050119 0.057906 0.063360 0.074412 0.078147 0.082162 0.108866 0.119812 0.126865 0.135240 0.141718 0.151118 0.153327 0.158469 0.167098 0.174694 0.183721 0.201009 0.212813 0.217775 0.236295 0.243721 0.260355 0.280976 0.307363 0.319436 0.326643 0.349770 0.361115 0.374118 0.430271 0.486526 0.488952 0.523853 0.564403 0.590346 0.633404 0.653201 0.691754 0.698981 0.723470 0.747031 0.756999 0.775143 0.787831 0.796492 0.820270 0.843244 0.857455 0.876648 0.892361 0.917978 0.942977 0.968640 0.980871 1.004887 1.007902 1.025703 1.057732 1.064721 1.108288 1.120257 1.164856 1.171572 1.220477 1.281645 1.389273 1.549065 1.608850 22.244525 22.310127 22.381251 22.422174 22.432805 22.463152 22.500488 31.289430 31.316027 41.380862 41.414907 29.116234 29.117431 22.050414 22.045725 15.959454 15.959801 15.956709 15.955910 15.955590 15.955604 15.955792 2.401795 1.806458 2.745967 2.080489 1.559862 1.428574 1.424698 1.485899 1.549136 1.680061 1.583105 1.376171 1.286588 1.231871 1.272862 1.570238 1.213499 1.320286 1.262872 1.528936 1.389695 1.308745 1.251820 1.204045 1.520315 1.363205 1.474420 1.322989 1.375528 1.850516 2.357356 1.988898 2.446905 2.251933 1.817380 1.948215 1.799432 1.772388 1.829649 1.511169 1.426608 1.444804 1.270529 1.305173 1.220585 1.317857 1.252501 1.084505 1.391657 1.438559 1.491944 1.388401 1.328959 1.695654 1.258719 1.262988 1.596660 1.608774 1.665783 1.424236 1.577699 1.213663 1.735335 1.621334 1.348117 1.352995 1.729285 1.657512 1.618395 2.012678 1.527907 1.508674 1.511142 1.458490 1.694216 1.792103 1.993871 1.669398 2.119154 1.896810 2.264070 2.342084 2.976701 2.006326 2.411988 2.388625 2.273781 2.382940 2.505145 2.717151 2.630399 2.957402 2.574475 2.949730 2.853588 2.945990 3.002845 3.037446 2.923903 3.163056 2.899335 2.843926 2.789459 2.775696 2.786315 2.613718 2.603675 2.649891 2.682238 2.748103 2.632209 2.775122 2.709000 2.669479 2.668592 2.875318 2.824010 3.140360 3.305258 4.186587 5.124769 5.231800 57.394140 57.396034 57.399579 57.396843 57.397967 57.397509 57.380230 80.069458 80.074094 105.845862 105.847028 5.333849327047D+02 PT2258.600S 2017-04-17T07:29:21.000+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 22 23 24 25 26 27 28 O O N N C C C C C C C H H H H H H H H H H H H H H H H H -0.303165 -0.228672 -0.073068 -0.605418 -0.444593 0.011255 -0.582219 -0.549861 -0.548072 -0.716184 0.281510 0.284619 0.283414 0.267555 0.274659 0.265653 0.294071 0.273007 0.269957 0.266953 0.279939 0.286452 0.256261 0.231131 0.292329 0.232778 0.334148 0.365561 1.00000 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13239 0.85933 0.94702 0.90551 1.17342 1.08342 1.16023 0.37492 0.27831 0.38364 1.13250 0.85921 0.96851 0.86588 1.17585 1.17216 1.04098 0.40526 0.42975 0.25650 1.15948 0.83084 0.83113 0.77294 0.98821 0.99322 0.99762 0.18130 0.18048 0.17305 1.15906 0.83137 0.82541 0.71370 1.03556 1.08219 1.04107 0.27976 0.34375 0.27605 1.17441 0.81404 0.73953 0.63698 0.88453 0.80880 0.91587 0.06975 0.09529 0.19177 1.17445 0.81404 0.74494 0.56124 0.78974 0.81341 0.93964 0.02363 0.01905 0.13833 1.17429 0.81419 0.73648 0.73400 1.01053 0.97736 0.68594 0.22638 0.19970 0.02870 1.17431 0.81419 0.73935 0.70512 0.72054 0.97966 0.96681 0.04397 0.20977 0.18976 1.17429 0.81418 0.73740 0.72378 0.97875 0.74367 0.94978 0.19098 0.06164 0.18059 1.17421 0.81432 0.72467 0.71453 0.93808 0.85233 0.93345 0.22301 0.10712 0.18932 1.17456 0.81427 0.80397 0.14383 0.82951 0.79521 0.83165 0.09220 0.12645 0.09452 0.50791 0.21561 0.50958 0.23273 0.50988 0.22441 0.50845 0.23341 0.50730 0.23631 0.49796 0.17470 0.50732 0.22396 0.50694 0.22738 0.50768 0.22567 0.50804 0.23193 0.50577 0.19124 0.50755 0.23724 0.50669 0.25776 0.50520 0.23321 0.50606 0.26974 0.48178 0.15563 0.48116 0.15003 Mulliken charges: 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 O O N N C C C C C C C H H H H H H H H H H H H H H H H H -0.298199 -0.306600 -0.108283 -0.587918 -0.330967 -0.018461 -0.587570 -0.543493 -0.555068 -0.671051 0.293838 0.276481 0.257687 0.265708 0.258136 0.256391 0.327340 0.268725 0.265687 0.266646 0.260028 0.302990 0.255213 0.235555 0.261591 0.224198 0.362585 0.368810 1.00000 1.92577584e+00 1.28938020e-01 -7.27307010e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8948 0.3277 -1.8486 5.2425 -28.6713 -53.0555 -63.2916 -3.4766 5.5661 -2.6130 19.6682 -4.7161 -14.9521 -3.4766 5.5661 -2.6130 -25.0406 -8.7838 2.1612 -17.6514 33.0246 -11.4353 1.3841 -5.9264 -1.2851 6.3959 -1101.8984 -654.5532 -319.4635 -74.1087 14.6209 8.4788 -49.9912 -16.6682 -57.3592 -272.4149 -274.8618 -176.1219 -29.9615 -2.5319 12.4313 0 -535.9977526 6.081E-9 7.89E-5 14.6228136,-3.5062837,-11.1165299,-2.5847638,4.1382265,-1.9427326 C01 [X(C7H17N2O2)] 1.7234898 -0.0081865 -0.6484685 @ 0.000106067 -0.000033343 -0.000175210 0.000104111 0.000005706 0.000084816 -0.000062643 0.000010532 0.000180592 -0.000174238 -0.000016471 0.000115762 0.000012058 -0.000031733 -0.000090490 -0.000066317 0.000067704 0.000182720 -0.000024879 0.000068198 -0.000076324 -0.000103328 0.000121729 -0.000028821 0.000075732 0.000126765 0.000222677 -0.000101347 0.000066566 0.000008755 -0.000010093 0.000114448 -0.000036162 0.000051035 -0.000025714 0.000027073 -0.000082507 0.000031545 0.000025505 0.000096407 -0.000010919 -0.000037144 -0.000005692 -0.000002487 0.000037010 -0.000046015 -0.000035916 -0.000002923 0.000076995 -0.000059052 -0.000114539 0.000039435 -0.000008833 0.000002776 0.000041038 -0.000035929 -0.000013249 0.000007340 -0.000017780 0.000015467 -0.000121790 0.000032912 -0.000114668 0.000062706 -0.000106505 -0.000114589 -0.000045004 -0.000180895 0.000045631 -0.000014580 0.000001490 -0.000003040 0.000109810 -0.000034481 -0.000042036 -0.000037541 -0.000020377 0.000022061 0.000005291 0.000001028 -0.000018833 0.000107948 -0.000028188 -0.000102820 144.08709999999996 AuxInfo=1/0/N:10,7,8,9,5,6,11,4,3,2,1/E:(2,3,4)/CRV:7.3,9.4,10.1/rA:28OO1N4NCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s3;s3;s3;s6;s1s2s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000002370 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H17N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.08709999999996 1 1 AuxInfo=1/0/N:10,7,8,9,5,6,11,4,3,2,1/E:(2,3,4)/CRV:7.3,9.4,10.1/rA:28OO1N4NCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s3;s3;s3;s6;s1s2s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21450.inp" -scrdir="/scratch/" chk=000002370-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000002370 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 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000267 0.000100 0.043231 0.013920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.039684e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 706.4901866441 144 332 144 44 44 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 28 28 28 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 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:10,7,8,9,5,6,11,4,3,2,1/E:(2,3,4)/CRV:7.3,9.4,10.1/rA:28OO1N4NCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s3;s3;s3;s6;s1s2s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358476 0.000000 3.304630 3.549381 0.000000 2.283299 2.349388 4.979701 0.000000 2.495454 3.641022 1.554329 4.634606 0.000000 1.490109 2.800252 2.664980 3.629340 1.540421 0.000000 3.875594 3.254893 1.532127 5.260374 2.548517 3.076166 0.000000 4.664516 5.070817 1.531170 6.426722 2.478158 3.918051 2.497076 0.000000 3.256182 3.307600 1.531480 4.361167 2.555725 3.315538 2.495777 2.484390 0.000000 2.425555 4.101543 3.951138 4.464799 2.508361 1.537941 4.393512 4.926076 4.727549 0.000000 1.422444 1.262323 3.778319 1.362222 3.473426 2.469066 3.949562 5.276383 3.422458 3.575104 0.000000 2.632051 4.233627 2.144712 4.731152 1.104128 2.174410 3.467542 2.729673 2.672427 2.841791 3.792436 0.000000 3.413672 4.483157 2.130500 5.613977 1.104338 2.153785 2.832298 2.526660 3.451903 2.604714 4.416687 1.792735 0.000000 2.113283 2.340641 2.857189 3.765489 2.202512 1.104479 2.674315 4.198212 3.590014 2.184020 2.479364 3.094852 2.623223 0.000000 4.332300 3.922619 2.158366 5.932505 2.711989 3.205638 1.101286 2.769603 3.450436 4.234476 4.576302 3.743051 2.564824 2.714977 0.000000 4.801335 3.905746 2.148350 5.956502 3.485096 4.141804 1.101265 2.655073 2.749046 5.485256 4.719904 4.275320 3.743886 3.739686 1.800558 0.000000 3.386449 2.259597 2.156522 4.441625 2.852347 2.825559 1.101390 3.447918 2.671794 4.231193 3.141978 3.773901 3.349682 2.189384 1.816785 1.803372 0.000000 4.768966 5.583751 2.159161 6.577650 2.667459 4.186079 3.453193 1.100989 2.735477 5.036958 5.557613 2.456404 2.779404 4.714392 3.751885 3.682700 4.285769 0.000000 5.401143 5.435812 2.156351 6.915519 3.444054 4.779351 2.738792 1.100441 2.674546 5.916680 5.797057 3.704127 3.572585 4.923985 3.165125 2.431818 3.701603 1.800479 0.000000 5.130880 5.565194 2.161258 7.055321 2.718572 4.103034 2.705134 1.100635 3.444334 4.886098 5.823321 3.150453 2.299406 4.290028 2.519176 2.944403 3.741417 1.803036 1.799776 0.000000 3.315265 3.974288 2.158411 4.479979 2.712336 3.570354 3.449274 2.766523 1.100051 4.791486 3.749016 2.361311 3.636240 4.129714 4.283361 3.765406 3.661233 2.559438 3.091969 3.774644 0.000000 2.722738 2.335987 2.153741 3.412116 2.872523 3.091220 2.657621 3.433934 1.096779 4.582125 2.504779 3.118148 3.873138 3.212129 3.660648 3.024521 2.361258 3.762280 3.643105 4.275739 1.810897 0.000000 4.312928 3.967156 2.148655 5.174307 3.489567 4.331082 2.760708 2.633754 1.101440 5.763993 4.291703 3.641157 4.238764 4.462953 3.768391 2.554946 3.064110 2.990985 2.348429 3.640662 1.803179 1.794438 0.000000 2.715210 4.792240 4.275862 4.768636 2.738799 2.196952 5.033677 5.070611 4.924904 1.103786 4.062891 2.631863 2.860690 3.109496 4.950829 6.083533 4.983310 4.938833 6.111909 5.096646 4.738864 4.903748 5.991128 0.000000 2.620284 4.124307 4.801374 4.209414 3.466356 2.168767 5.072239 5.913281 5.427606 1.101752 3.522079 3.801235 3.656079 2.520769 4.943923 6.166190 4.698176 6.064484 6.856486 5.905272 5.529655 5.083879 6.472222 1.784259 0.000000 3.404562 4.756175 4.184398 5.454583 2.806023 2.191551 4.450229 4.953927 5.242514 1.104453 4.453217 3.312113 2.451130 2.525444 4.019356 5.528202 4.444190 5.157164 5.962691 4.667732 5.399739 5.218411 6.198102 1.795992 1.785239 0.000000 2.420917 3.245578 5.425479 1.018849 4.861129 3.865403 5.912311 6.792519 4.826331 4.426515 2.077538 4.765278 5.821291 4.229688 6.531583 6.669563 5.192796 6.794847 7.371676 7.416818 4.727120 4.009835 5.716967 4.522074 4.120741 5.493044 0.000000 3.233689 2.618100 5.631064 1.018556 5.475101 4.489003 5.741451 7.094847 4.897461 5.385597 2.058411 5.634821 6.457581 4.454112 6.470030 6.321295 4.830416 7.315240 7.470062 7.755414 5.114170 3.861110 5.563536 5.758676 5.070559 6.331064 1.765286 0.000000 C7H17N2O2(1+) 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 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:10,7,8,9,5,6,11,4,3,2,1/E:(2,3,4)/CRV:7.3,9.4,10.1/rA:28OO1N4NCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s3;s3;s3;s6;s1s2s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4793751 0.7518178 0.6070072 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= 25035 LenC2= 4857 LenP2D= 16765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.05D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -535.720637706254 -535.669649295905 0.050988410349 -535.893669750826 -0.224020454921 -535.845682314453 0.047987436373 -535.967782253695 -0.122099939242 -535.997085423227 -0.029303169532 -535.997561369681 -0.000475946454 -535.997682269680 -0.000120900000 -535.997686687114 -0.000004417434 -535.997787745979 -0.000101058865 -535.997787787341 -0.000000041362 -535.997787860186 -0.000000072845 -535.997787911652 -0.000000051466 -535.997787922960 -0.000000011308 -535.997787923352 -0.000000000392 -535.997787923365 -0.000000000013 -535.997787923386 -0.000000000021 -535.997787923 17 5.333848034004e+02 -2.649395068986e+03 8.735222910185e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109910. IVT= 83650 IEndB= 83650 NGot= 2818572288 MDV= 2763986619 LenX= 2763986619 LenY= 2763965442 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= 10440 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034411. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.06D-15 1.15D-09 XBig12= 9.27D+01 4.63D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.06D-15 1.15D-09 XBig12= 1.10D+01 9.22D-01. 84 vectors produced by pass 2 Test12= 5.06D-15 1.15D-09 XBig12= 4.66D-02 3.87D-02. 84 vectors produced by pass 3 Test12= 5.06D-15 1.15D-09 XBig12= 8.89D-06 3.03D-04. 36 vectors produced by pass 4 Test12= 5.06D-15 1.15D-09 XBig12= 3.40D-10 3.45D-06. 3 vectors produced by pass 5 Test12= 5.06D-15 1.15D-09 XBig12= 1.67D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 375 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.904 -3.492 94.060 -6.236 -1.632 80.501 154.374 -6.770 145.482 -18.632 -12.550 145.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT866.500S 2017-04-17T07:31:06.000+02:00 -18.93175 -18.87961 -14.28497 -14.15403 -10.18165 -10.11384 -10.11103 -10.10180 -10.09087 -10.08832 -10.02197 -1.13862 -1.08205 -1.05776 -0.96916 -0.87646 -0.83274 -0.82716 -0.80020 -0.72814 -0.71522 -0.66500 -0.64284 -0.62956 -0.62154 -0.61338 -0.59352 -0.55848 -0.54651 -0.54182 -0.52618 -0.52465 -0.51249 -0.51091 -0.50867 -0.50045 -0.49715 -0.48786 -0.47677 -0.45816 -0.43385 -0.38599 -0.36636 -0.36218 -0.14277 -0.13647 -0.09419 -0.08891 -0.08085 -0.07774 -0.07498 -0.05275 -0.04060 -0.02774 -0.02405 -0.01965 -0.01130 -0.00582 -0.00116 0.00624 0.01209 0.02382 0.03106 0.03784 0.05010 0.05790 0.06336 0.07441 0.07814 0.08216 0.10885 0.11980 0.12684 0.13524 0.14168 0.15111 0.15331 0.15846 0.16709 0.17469 0.18372 0.20099 0.21280 0.21775 0.23629 0.24372 0.26034 0.28098 0.30738 0.31941 0.32664 0.34973 0.36107 0.37409 0.43029 0.48652 0.48894 0.52386 0.56442 0.59034 0.63339 0.65320 0.69175 0.69900 0.72345 0.74702 0.75700 0.77514 0.78781 0.79649 0.82028 0.84324 0.85745 0.87664 0.89235 0.91798 0.94298 0.96863 0.98087 1.00488 1.00790 1.02570 1.05773 1.06473 1.10829 1.12025 1.16485 1.17157 1.22050 1.28165 1.38930 1.54903 1.60883 22.24452 22.31013 22.38125 22.42218 22.43281 22.46315 22.50048 31.28943 31.31603 41.38086 41.41491 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 22 23 24 25 26 27 28 O O N N C C C C C C C H H H H H H H H H H H H H H H H H -0.298169 -0.306592 -0.108204 -0.587879 -0.330756 -0.018548 -0.587727 -0.543468 -0.555230 -0.671196 0.293796 0.276432 0.257622 0.265839 0.258157 0.256415 0.327404 0.268691 0.265694 0.266626 0.260068 0.303013 0.255252 0.235563 0.261612 0.224208 0.362583 0.368798 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.298169 -0.306592 -0.108204 0.143502 0.203297 0.247292 0.254248 0.257542 0.263102 0.050187 0.293796 1.00000 -1.67708787e+00 7.43824112e-02 -7.56673398e-01 1.06904435e+02 -3.49238100e+00 9.40600332e+01 -6.23589263e+00 -1.63177558e+00 8.05008778e+01 -10.6723 -0.0008 -0.0007 -0.0006 8.7775 9.9890 66.1360 71.2274 92.3207 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 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