Gaussian 09 GINC-KIMIK2103 CBGUSER 000152953 EM64L-G09RevD.01 1-Sep-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 156.09779999999995 0 1 AuxInfo=1/0/N:11,8,12,5,10,7,6,9,3,4,1,2/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.2,12.1/rA:22OO1NN2CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s5;s5;s7;s1s2s6;s4s7;s8;s4s11;s5;s5;s6;s8;s3;s3;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7770.inp" -scrdir="/scratch/" chk=000152953.chk nprocshared=8 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 000152953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 10 11 11 12 9 22 9 6 17 18 10 12 6 7 13 14 9 15 8 10 11 16 19 12 20 21 1.3588 0.9809 1.2248 1.4654 1.0196 1.0194 1.352 1.3519 1.5356 1.5034 1.0988 1.0993 1.5195 1.0962 1.3823 1.3774 1.3905 1.086 1.0852 1.3856 1.084 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 9 6 6 17 10 6 6 6 7 7 13 3 3 3 5 5 9 5 5 8 7 7 11 1 1 2 4 4 7 8 8 12 4 4 11 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 17 18 18 12 7 13 14 13 14 14 5 9 15 9 15 15 8 10 10 11 16 16 2 6 6 7 19 19 12 20 20 11 21 21 111.8688 109.5454 109.5248 106.0898 116.3671 113.4316 109.9099 110.273 108.8809 108.6371 105.382 109.4873 106.7098 108.7003 111.2444 111.3173 109.2431 120.4497 120.5056 119.0446 119.1706 121.3383 119.4908 122.6312 112.2307 125.125 123.4697 114.7418 121.7884 117.9061 121.0118 121.0822 124.042 115.1795 120.7785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 17 17 17 18 18 18 12 12 10 10 7 7 7 13 13 13 14 14 14 6 6 13 13 14 14 3 3 5 5 15 15 5 5 10 10 5 5 8 8 7 7 16 16 8 8 20 20 1 1 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 6 6 6 6 6 6 10 10 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 2 6 5 9 15 5 9 15 7 19 11 21 3 9 15 3 9 15 3 9 15 8 10 8 10 8 10 1 2 1 2 1 2 11 16 11 16 4 19 4 19 12 20 12 20 4 21 4 21 -0.683 -179.4275 175.1539 -64.3459 53.3579 59.1825 179.6828 -62.6135 -0.0042 -179.8591 -0.0029 -179.9921 -179.2392 63.0631 -59.0292 -57.0933 -174.791 63.1166 58.6621 -59.0356 178.872 -89.9447 90.0035 147.3393 -32.7125 33.0594 -146.9924 145.1803 -33.527 -95.4522 85.8405 27.8346 -150.8727 179.9491 -0.2748 0.0002 179.7762 -179.9434 -0.0984 0.0056 179.8505 -0.0066 179.9525 -179.7869 0.1722 0.0083 179.9969 -179.9508 0.0378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4054 LenP2D= 14410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.57D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00167 0.00371 0.00630 0.01360 0.01685 0.02232 0.02249 0.02268 0.02275 0.02312 0.02356 0.02372 0.02619 0.04299 0.04595 0.05059 0.05434 0.05702 0.06710 0.09004 0.12771 0.15061 0.15630 0.15972 0.16001 0.16010 0.16073 0.16236 0.18369 0.19234 0.21749 0.22051 0.23109 0.23439 0.23578 0.25967 0.26182 0.29123 0.30944 0.33125 0.33853 0.33976 0.34272 0.35354 0.35391 0.35510 0.35620 0.37408 0.40909 0.44100 0.44455 0.45037 0.46228 0.48384 0.50292 0.51472 0.53895 0.54892 0.91662 RFO step: Lambda=-1.45886802D-08. 1 2 0.00046646 0.00000010 0.00000017 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.65150 1.88149 2.35722 2.79470 1.93576 1.93499 2.57980 2.58233 2.93367 2.87324 2.09362 2.08567 2.89810 2.11143 2.68085 2.68415 2.66913 2.06828 2.07602 2.67160 2.06881 2.07129 1.91292 1.98851 1.98506 1.97619 2.04347 1.98524 1.86703 1.89029 1.90146 1.94167 1.87357 1.92073 1.85727 1.98328 1.94622 1.89366 1.86260 2.13767 2.10114 2.04437 2.08265 2.08729 2.11317 2.12924 1.91658 2.23723 2.17261 2.01418 2.09637 2.07623 2.11067 2.09628 2.14699 2.02252 2.11367 0.02230 -3.10281 -3.09934 -0.98823 1.05636 0.88353 2.99465 -1.24396 -0.00588 3.12699 -0.00340 -3.14047 -2.88215 1.34417 -0.70228 -0.78183 -2.83870 1.39803 1.23272 -0.82415 -2.87060 -1.57752 1.56002 2.62485 -0.52080 0.56281 -2.58284 1.10426 -2.01955 -3.08423 0.07515 -1.01907 2.14031 3.13314 0.00428 -0.00452 -3.13338 -3.12793 0.02277 0.00982 -3.12266 -0.00379 3.13842 3.12488 -0.01610 0.00817 -3.13817 -3.13404 0.00281 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00001 -0.00005 0.00007 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00004 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00006 -0.00014 -0.00014 0.00000 -0.00006 0.00003 0.00000 -0.00005 0.00007 0.00002 -0.00001 -0.00007 -0.00001 -0.00003 0.00005 0.00008 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00010 0.00014 -0.00062 -0.00070 -0.00066 -0.00021 -0.00029 -0.00025 -0.00002 -0.00004 0.00006 -0.00003 -0.00030 -0.00018 -0.00029 -0.00038 -0.00026 -0.00037 -0.00034 -0.00022 -0.00033 0.00049 0.00048 0.00052 0.00051 0.00049 0.00048 0.00025 0.00030 0.00018 0.00023 0.00027 0.00031 -0.00004 -0.00009 -0.00003 -0.00009 0.00001 0.00004 0.00001 0.00003 0.00007 0.00003 0.00013 0.00008 -0.00009 0.00001 -0.00005 0.00005 0.00001 0.00000 -0.00001 0.00007 0.00004 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00004 -0.00001 0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00014 -0.00008 -0.00012 0.00001 -0.00010 0.00009 0.00000 0.00008 -0.00006 0.00000 0.00002 -0.00004 -0.00002 -0.00001 0.00006 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00035 0.00033 0.00028 0.00075 0.00073 0.00067 -0.00008 0.00007 -0.00007 0.00003 0.00003 0.00006 0.00006 0.00013 0.00017 0.00016 0.00018 0.00021 0.00021 0.00010 -0.00001 0.00000 -0.00012 -0.00002 -0.00013 0.00006 0.00011 0.00007 0.00011 0.00012 0.00016 -0.00020 -0.00025 -0.00009 -0.00014 0.00027 0.00011 0.00016 0.00000 -0.00004 -0.00002 0.00001 0.00003 0.00013 0.00002 0.00011 0.00000 0.00012 0.00001 -0.00006 0.00014 0.00005 0.00004 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 -0.00007 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00008 -0.00020 -0.00022 -0.00027 0.00001 -0.00016 0.00012 -0.00001 0.00003 0.00001 0.00002 0.00002 -0.00011 -0.00003 -0.00003 0.00010 0.00006 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00009 0.00017 -0.00027 -0.00036 -0.00039 0.00054 0.00044 0.00042 -0.00010 0.00003 -0.00001 0.00000 -0.00027 -0.00012 -0.00023 -0.00024 -0.00010 -0.00021 -0.00016 -0.00001 -0.00012 0.00059 0.00047 0.00052 0.00039 0.00047 0.00035 0.00032 0.00040 0.00025 0.00034 0.00039 0.00047 -0.00024 -0.00035 -0.00013 -0.00023 0.00028 0.00015 0.00016 0.00003 0.00003 0.00001 0.00014 0.00011 0.00004 0.00003 0.00006 0.00005 2.65162 1.88150 2.35716 2.79484 1.93581 1.93503 2.57981 2.58233 2.93368 2.87327 2.09359 2.08566 2.89809 2.11136 2.68084 2.68415 2.66915 2.06828 2.07601 2.67158 2.06880 2.07128 1.91284 1.98831 1.98484 1.97592 2.04348 1.98509 1.86715 1.89028 1.90148 1.94167 1.87359 1.92075 1.85716 1.98324 1.94618 1.89377 1.86265 2.13769 2.10111 2.04437 2.08265 2.08731 2.11316 2.12923 1.91654 2.23727 2.17260 2.01418 2.09637 2.07625 2.11065 2.09628 2.14697 2.02253 2.11367 0.02239 -3.10264 -3.09961 -0.98859 1.05597 0.88407 2.99509 -1.24353 -0.00597 3.12702 -0.00341 -3.14048 -2.88241 1.34405 -0.70251 -0.78207 -2.83880 1.39783 1.23256 -0.82416 -2.87072 -1.57693 1.56049 2.62537 -0.52040 0.56328 -2.58249 1.10458 -2.01914 -3.08398 0.07548 -1.01868 2.14078 3.13290 0.00393 -0.00465 -3.13361 -3.12765 0.02292 0.00998 -3.12263 -0.00376 3.13843 3.12501 -0.01598 0.00821 -3.13814 -3.13398 0.00286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.001493 0.000466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.005113e-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 R21 R22 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 10 11 11 12 9 22 9 6 17 18 10 12 6 7 13 14 9 15 8 10 11 16 19 12 20 21 1.4031 0.9956 1.2474 1.4789 1.0244 1.024 1.3652 1.3665 1.5524 1.5205 1.1079 1.1037 1.5336 1.1173 1.4186 1.4204 1.4124 1.0945 1.0986 1.4137 1.0948 1.0961 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 9 6 6 17 10 6 6 6 7 7 13 3 3 3 5 5 9 5 5 8 7 7 11 1 1 2 4 4 7 8 8 12 4 4 11 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 17 18 18 12 7 13 14 13 14 14 5 9 15 9 15 15 8 10 10 11 16 16 2 6 6 7 19 19 12 20 20 11 21 21 109.6023 113.9332 113.7356 113.2274 117.0822 113.7462 106.9727 108.3057 108.9454 111.2493 107.3474 110.0499 106.4139 113.6333 111.51 108.499 106.719 122.4795 120.3862 117.1339 119.3271 119.5928 121.0759 121.9965 109.8118 128.1838 124.4811 115.4037 120.1133 118.9594 120.9323 120.1082 123.0133 115.8819 121.1043 -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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 22 22 17 17 17 18 18 18 12 12 10 10 7 7 7 13 13 13 14 14 14 6 6 13 13 14 14 3 3 5 5 15 15 5 5 10 10 5 5 8 8 7 7 16 16 8 8 20 1 1 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 9 9 6 6 6 6 6 6 10 10 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 2 6 5 9 15 5 9 15 7 19 11 21 3 9 15 3 9 15 3 9 15 8 10 8 10 8 10 1 2 1 2 1 2 11 16 11 16 4 19 4 19 12 20 12 20 4 21 4 1.2778 -177.7777 -177.5793 -56.6211 60.5248 50.6225 171.5807 -71.2734 -0.3367 179.1634 -0.195 -179.9359 -165.1349 77.0152 -40.2379 -44.7956 -162.6455 80.1014 70.6297 -47.2203 -164.4734 -90.3853 89.3823 150.3928 -29.8396 32.2467 -147.9856 63.2694 -115.7115 -176.7135 4.3055 -58.3884 122.6307 179.5157 0.2451 -0.259 -179.5297 -179.2173 1.3048 0.5625 -178.9154 -0.2173 179.8182 179.0423 -0.9223 0.4681 -179.8041 -179.567 -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|-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 0 156.09779999999995 AuxInfo=1/0/N:11,8,12,5,10,7,6,9,3,4,1,2/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.2,12.1/rA:22OO1NN2CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s5;s5;s7;s1s2s6;s4s7;s8;s4s11;s5;s5;s6;s8;s3;s3;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267454 0.000000 3.532329 2.761922 0.000000 4.646343 6.053596 5.906407 0.000000 3.268175 3.252073 2.450913 3.768474 0.000000 2.391157 2.439390 1.465413 4.571168 1.535621 0.000000 3.224451 3.922790 3.807671 2.404021 1.503351 2.540517 0.000000 3.261672 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118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85941 0.95201 0.87238 1.23153 1.05287 1.19072 0.45462 0.24168 0.40738 1.13250 0.85917 0.97809 0.83383 1.04738 1.25162 1.09345 0.30225 0.36504 0.32346 1.15943 0.83092 0.84644 0.82330 0.93229 0.96658 1.15712 0.17183 0.19080 0.44935 1.15977 0.83032 0.89440 0.72450 1.01544 0.97492 0.93546 0.09791 0.06644 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7.0226 -9.1129 -0.0970 -2043.1358 -486.0209 -269.7661 -131.6839 -137.5853 1.3155 -22.8756 -4.2847 -3.6221 -405.8195 -403.1747 -128.9152 -11.1256 -34.5716 8.0232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:11,8,12,5,10,7,6,9,3,4,1,2/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.2,12.1/rA:22OO1NN2CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s5;s5;s7;s1s2s6;s4s7;s8;s4s11;s5;s5;s6;s8;s3;s3;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319368 0.000000 2.821531 3.404906 0.000000 6.322934 5.538885 5.889432 0.000000 3.779361 2.912507 2.484229 3.835861 0.000000 2.404019 2.504618 1.478890 4.641265 1.552433 0.000000 4.452834 3.354223 3.839604 2.465110 1.520452 2.573484 0.000000 4.758038 3.155506 4.804435 2.843601 2.576998 3.453595 1.418646 0.000000 1.403111 1.247388 2.412642 5.366198 2.551063 1.533607 3.242980 3.521654 0.000000 5.360612 4.652305 4.581900 1.365173 2.552271 3.418463 1.420391 2.422408 4.344367 0.000000 5.832376 4.355881 6.086875 2.443596 3.858403 4.680368 2.443443 1.412444 4.732146 2.758452 0.000000 6.500482 5.387903 6.504509 1.366508 4.310738 5.128734 2.791818 2.434623 5.497016 2.330164 1.413749 0.000000 4.542707 3.960865 2.577136 4.017802 1.107893 2.154444 2.152442 3.419182 3.462563 2.669222 4.563002 4.759755 0.000000 4.010296 2.656492 2.802093 4.597471 1.103690 2.168986 2.178598 2.757276 2.676081 3.414790 4.138078 4.852008 1.781779 0.000000 2.615049 3.183493 2.181821 4.211645 2.181550 1.117318 2.674814 3.632801 2.141550 3.108790 4.622743 4.822842 2.614196 3.072280 0.000000 4.489884 2.497011 4.779208 3.938027 2.795278 3.530722 2.178070 1.094485 3.213041 3.421366 2.188332 3.437064 3.776365 2.585928 3.959233 0.000000 2.497192 3.738952 1.024358 6.603546 3.408897 2.113182 4.653805 5.540612 2.635118 5.350511 6.783005 7.202129 3.564498 3.725899 2.543204 5.470590 0.000000 3.799467 4.285862 1.023954 5.896245 2.672677 2.110609 4.034361 5.189214 3.342716 4.551851 6.426193 6.681225 2.317912 3.091250 2.604042 5.304890 1.710298 0.000000 5.598350 5.228828 4.386878 2.087426 2.764473 3.488583 2.188639 3.428271 4.701464 1.098580 3.856316 3.305179 2.470510 3.741725 3.082373 4.345759 5.139728 4.138725 0.000000 6.381316 4.742589 6.928544 3.422070 4.758795 5.518775 3.444348 2.187048 5.324691 3.852587 1.094766 2.179446 5.538093 4.877786 5.517247 2.540170 7.585150 7.349327 4.949926 0.000000 7.443047 6.360101 7.571806 2.091975 5.405398 6.186222 3.887345 3.438590 6.503965 3.306160 2.191139 1.096077 5.822709 5.936300 5.810895 4.361685 8.241877 7.739931 4.172833 2.529169 0.000000 0.995640 2.401187 3.699356 6.956366 4.515853 3.280205 5.089412 5.150010 1.974176 6.083988 6.164442 6.965974 5.369459 4.590157 3.539582 4.721780 3.347716 4.706196 6.432994 6.560990 7.862350 0.000000 1.8147202 0.5399468 0.4690157 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4023 LenP2D= 14160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.71D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.813546653530 -569.891246331516 -0.077699677986 -569.946370262754 -0.055123931238 -569.546922349636 0.399447913117 -570.017939408401 -0.471017058764 -570.043873130370 -0.025933721970 -570.054601967615 -0.010728837245 -570.054921628609 -0.000319660994 -570.054929090030 -0.000007461421 -570.054932491841 -0.000003401812 -570.054891549545 0.000040942297 -570.054891692838 -0.000000143293 -570.054891680783 0.000000012055 -570.054891751826 -0.000000071043 -570.054891761275 -0.000000009449 -570.054891761468 -0.000000000192 -570.054891761557 -0.000000000090 -570.054891761573 -0.000000000015 -570.054891762 18 5.682288233774e+02 -2.708451461495e+03 8.817324896128e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 2818572288 MDV= 2769779550 LenX= 2769779550 LenY= 2769759509 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.31679831e-01 7.48503178e-02 -3.54427291e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.019578168 -0.001567489 -0.024729606 0.021797892 0.020596762 0.024200663 0.006956996 -0.009049043 0.002420466 -0.007936725 -0.005611536 -0.007122105 -0.006511113 -0.000626392 0.007029375 0.008091789 -0.002613689 -0.000160906 0.029132636 -0.010304386 0.009270989 0.000677774 0.019028753 0.011100954 -0.004718062 -0.018953903 -0.002187046 -0.016364634 -0.013035654 -0.015736101 0.001252508 0.012905140 0.007294757 -0.020180359 -0.000867799 -0.010393933 0.002914340 -0.006458247 -0.003539361 0.007567380 0.002405094 0.001407094 -0.014540710 0.003725732 -0.008600020 0.005972405 0.001759977 0.004423311 0.011936328 0.006356590 -0.001694354 -0.002022184 -0.010817549 0.006721944 0.003834387 -0.007903252 -0.001810493 -0.003230972 0.005964822 0.001993537 -0.007390781 0.003193545 -0.001622126 0.002339274 0.011872527 0.001732960 0.029132636 0.010623451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -570.072722552616 -570.072741883356 -0.000019330740 -570.072741580941 0.000000302415 -570.072742061446 -0.000000480505 -570.072742128869 -0.000000067422 -570.072742139150 -0.000000010281 -570.072742139282 -0.000000000132 -570.072742139315 -0.000000000033 -570.072742139309 0.000000000006 -570.072742139 9 5.674010054360e+02 -2.671762770198e+03 8.639792722364e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 2818572288 MDV= 2769779550 LenX= 2769779550 LenY= 2769759509 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -18.824271 -18.782496 -13.997691 -13.991441 -10.049488 -9.963639 -9.934610 -9.934300 -9.926521 -9.918153 -9.915876 -9.915621 -1.030702 -0.951279 -0.862304 -0.826760 -0.744852 -0.708577 -0.674050 -0.628824 -0.569782 -0.563178 -0.530596 -0.474849 -0.467800 -0.449358 -0.445859 -0.434684 -0.415833 -0.405052 -0.385258 -0.368314 -0.366265 -0.355981 -0.351432 -0.338631 -0.331515 -0.315636 -0.290543 -0.256307 -0.249815 -0.234239 -0.199769 -0.194156 -0.067499 -0.059720 -0.049412 0.024420 0.067853 0.075918 0.093372 0.111481 0.113108 0.119173 0.127137 0.135673 0.143805 0.145558 0.172176 0.178183 0.180459 0.193013 0.198307 0.213133 0.219330 0.233892 0.265446 0.270001 0.278755 0.293343 0.299916 0.317743 0.334661 0.345866 0.350645 0.358957 0.361967 0.369612 0.375463 0.392705 0.409627 0.411983 0.421673 0.436231 0.462538 0.472682 0.482209 0.488535 0.507933 0.523034 0.545461 0.556352 0.584990 0.601114 0.626380 0.629921 0.636170 0.647964 0.671723 0.675424 0.704532 0.719993 0.753162 0.772706 0.818926 0.849705 0.856902 0.887824 0.891085 0.924524 0.946919 0.960756 0.967476 0.987215 0.999927 1.035958 1.105117 1.121138 1.139718 1.188921 1.236090 1.274081 1.321605 1.357627 1.432831 1.502382 1.579694 1.698187 22.325071 22.384938 22.497599 22.579002 22.589926 22.640557 22.661246 22.727906 31.462446 31.517297 41.442028 41.521806 29.116059 29.116882 22.046695 22.049425 15.957378 15.959053 15.954594 15.955958 15.955262 15.954708 15.955106 15.956148 2.512183 2.859220 1.825984 1.756672 1.656161 1.636237 1.730837 1.656386 1.528505 1.715246 1.662098 1.253164 1.110779 1.412023 1.577730 1.770612 1.904264 1.345814 1.609456 1.358733 1.530816 1.611742 1.552154 1.339385 1.452065 1.468779 2.402834 1.542585 2.132423 1.258697 1.847649 1.702000 2.286236 1.615365 1.489457 1.537532 1.344158 1.701903 1.406485 1.297331 1.808865 1.455994 1.254448 1.647858 1.274087 1.331907 1.745070 1.207937 1.449686 1.576498 1.550217 1.752586 1.477962 1.204418 1.145635 1.251367 1.434092 1.456488 1.552395 1.636445 1.699424 1.925054 1.876860 1.739099 1.895948 1.651150 1.808726 1.616039 2.101337 2.256499 2.452059 2.336393 1.898175 2.668391 2.610974 2.181668 1.994294 2.033674 1.958638 2.475872 2.697254 2.617689 2.319897 2.369613 2.136098 2.482438 2.246323 2.494566 1.970733 2.167000 2.629231 2.585436 2.902260 2.704351 2.727465 2.886843 3.023418 2.610246 2.923171 2.764237 2.945282 2.904373 3.081359 2.718098 2.886737 2.732037 2.819198 2.759493 2.891933 2.748697 3.123519 3.124919 3.222968 3.404082 4.808988 5.189354 57.410846 57.403906 57.408992 57.400385 57.400162 57.395795 57.384175 57.386167 80.072718 80.069718 105.854394 105.841844 5.674010054360D+02 PT2074.900S Fri Sep 1 14:15:55 2017 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 O O N N C C C C C C C C H H H H H H H H H H -0.394894 -0.186791 -0.528051 0.018742 -0.591491 -0.203441 0.505932 -0.330174 0.134291 -0.525942 -0.201740 -0.349135 0.219847 0.257924 0.261609 0.263747 0.265692 0.263106 0.254979 0.238831 0.247180 0.379779 0.00000 -9.96364 -9.93461 -9.93430 -9.92652 -9.91815 -9.91588 -9.91562 -1.03070 -0.95128 -0.86230 -0.82676 -0.74485 -0.70858 -0.67405 -0.62882 -0.56978 -0.56318 -0.53060 -0.47485 -0.46780 -0.44936 -0.44586 -0.43468 -0.41583 -0.40505 -0.38526 -0.36831 -0.36627 -0.35598 -0.35143 -0.33863 -0.33151 -0.31564 -0.29054 -0.25631 -0.24981 -0.23424 -0.19977 -0.19416 -0.06750 -0.05972 -0.04941 0.02442 0.06785 0.07592 0.09337 0.11148 0.11311 0.11917 0.12714 0.13567 0.14381 0.14556 0.17218 0.17818 0.18046 0.19301 0.19831 0.21313 0.21933 0.23389 0.26545 0.27000 0.27876 0.29334 0.29992 0.31774 0.33466 0.34587 0.35064 0.35896 0.36197 0.36961 0.37546 0.39271 0.40963 0.41198 0.42167 0.43623 0.46254 0.47268 0.48221 0.48853 0.50793 0.52303 0.54546 0.55635 0.58499 0.60111 0.62638 0.62992 0.63617 0.64796 0.67172 0.67542 0.70453 0.71999 0.75316 0.77271 0.81893 0.84970 0.85690 0.88782 0.89109 0.92452 0.94692 0.96076 0.96748 0.98721 0.99993 1.03596 1.10512 1.12114 1.13972 1.18892 1.23609 1.27408 1.32161 1.35763 1.43283 1.50238 1.57969 1.69819 22.32507 22.38494 22.49760 22.57900 22.58993 22.64056 22.66125 22.72791 31.46245 31.51730 41.44203 41.52181 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85938 0.95320 0.89205 1.17605 1.09839 1.17119 0.41585 0.31640 0.41079 1.13254 0.85915 0.97682 0.85689 1.10648 1.17744 1.09277 0.39306 0.32371 0.31511 1.15928 0.83120 0.82788 0.79342 0.95181 0.95025 1.17955 0.22626 0.21269 0.48544 1.15981 0.83031 0.89414 0.73970 1.00749 0.99621 0.90627 0.07124 0.10752 0.28708 1.17424 0.81415 0.72092 0.70935 0.86358 0.92089 0.89916 0.09454 0.20934 0.16428 1.17438 0.81410 0.73591 0.57665 0.83848 0.81896 0.93118 0.01608 0.07237 0.16711 1.17440 0.81401 0.75605 0.39507 0.89212 0.89015 0.79945 -0.12964 -0.14848 0.10519 1.17443 0.81404 0.76022 0.53725 0.91877 0.89463 0.78828 0.07018 0.12978 0.22785 1.17473 0.81391 0.81675 0.22563 0.73115 0.91358 0.76142 0.14328 0.11497 0.08191 1.17442 0.81406 0.76091 0.55402 0.86048 0.92159 0.80197 0.16692 0.22368 0.22217 1.17440 0.81414 0.75673 0.50878 0.90455 0.90744 0.79948 -0.01531 0.16552 0.18035 1.17444 0.81421 0.76869 0.49938 0.94071 0.84476 0.79271 0.16306 0.12673 0.20742 0.51174 0.28807 0.50793 0.23618 0.51112 0.24089 0.51109 0.20638 0.49623 0.20259 0.50037 0.21935 0.51722 0.24116 0.51375 0.25590 0.51642 0.24253 0.47127 0.14754 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 O O N N C C C C C C C C H H H H H H H H H H -0.425661 -0.233966 -0.617796 0.000244 -0.570436 -0.145197 0.451683 -0.315421 0.222659 -0.500211 -0.196077 -0.332095 0.200189 0.255891 0.247989 0.282533 0.301186 0.280278 0.241618 0.230346 0.241055 0.381192 0.00000 9.58957378e-01 1.42883141e-01 -2.94494211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4374 0.3632 -0.7485 2.5755 -71.4412 -63.0213 -73.2062 -7.2671 -8.9168 -1.6403 -2.2183 6.2016 -3.9833 -7.2671 -8.9168 -1.6403 30.6421 2.7906 -0.9389 25.7760 43.6061 -13.0527 4.8145 5.9841 -10.9480 -4.1514 -2123.0271 -530.1952 -288.7382 -91.1108 3.8598 -44.3836 -38.1931 114.7562 -22.0372 -402.9866 -442.2280 -138.9567 -27.7126 -18.1917 -13.7949 0 -570.0727421 6.609E-9 1.525E-5 -1.6492324,4.61075,-2.9615176,-5.4029355,-6.6294574,-1.21954 C01 [X(C8H10N2O2)] 0.9589574 0.1428831 -0.2944942 @ 0.000015917 -0.000000709 -0.000022321 0.000006828 -0.000014453 -0.000021623 0.000021157 0.000009703 0.000031942 0.000006698 -0.000002978 -0.000010824 0.000016953 -0.000023549 0.000020491 -0.000039453 0.000001143 -0.000032732 -0.000009641 0.000021618 -0.000001919 0.000013798 -0.000012485 -0.000015854 -0.000031072 0.000025150 0.000053194 0.000003261 -0.000011351 0.000004172 -0.000014666 -0.000003455 -0.000021309 -0.000002286 0.000001005 0.000001993 -0.000001534 0.000014029 0.000011580 -0.000007236 0.000006567 -0.000002166 0.000018911 -0.000003283 0.000017197 -0.000008700 0.000002242 0.000001997 0.000004443 -0.000001865 0.000002560 0.000005807 0.000002285 0.000001163 0.000003285 -0.000003094 0.000005948 -0.000004521 -0.000003306 -0.000013843 0.000001018 -0.000006459 -0.000014064 0.000001031 0.000003244 0.000004417 156.09779999999995 AuxInfo=1/0/N:11,8,12,5,10,7,6,9,3,4,1,2/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.2,12.1/rA:22OO1NN2CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s5;s5;s7;s1s2s6;s4s7;s8;s4s11;s5;s5;s6;s8;s3;s3;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000152953 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:11,8,12,5,10,7,6,9,3,4,1,2/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.2,12.1/rA:22OO1NN2CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s5;s5;s7;s1s2s6;s4s7;s8;s4s11;s5;s5;s6;s8;s3;s3;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13766.inp" -scrdir="/scratch/" chk=000152953-Freq.chk nprocshared=8 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 000152953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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| 0.000133 0.000045 0.063477 0.018017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.149136e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.3097940525 140 328 140 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 22 22 22 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 0 156.09779999999995 AuxInfo=1/0/N:11,8,12,5,10,7,6,9,3,4,1,2/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.2,12.1/rA:22OO1NN2CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s5;s5;s7;s1s2s6;s4s7;s8;s4s11;s5;s5;s6;s8;s3;s3;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319367 0.000000 2.821530 3.404905 0.000000 6.322933 5.538884 5.889431 0.000000 3.779361 2.912507 2.484230 3.835861 0.000000 2.404019 2.504617 1.478890 4.641265 1.552434 0.000000 4.452834 3.354223 3.839604 2.465110 1.520452 2.573485 0.000000 4.758037 3.155506 4.804435 2.843601 2.576998 3.453595 1.418646 0.000000 1.403111 1.247388 2.412641 5.366198 2.551063 1.533606 3.242980 3.521654 0.000000 5.360612 4.652305 4.581900 1.365173 2.552271 3.418463 1.420390 2.422408 4.344367 0.000000 5.832376 4.355881 6.086875 2.443596 3.858403 4.680368 2.443443 1.412444 4.732146 2.758452 0.000000 6.500481 5.387903 6.504509 1.366508 4.310738 5.128734 2.791817 2.434623 5.497015 2.330164 1.413750 0.000000 4.542706 3.960864 2.577136 4.017801 1.107893 2.154443 2.152441 3.419181 3.462562 2.669221 4.563001 4.759755 0.000000 4.010295 2.656491 2.802093 4.597471 1.103689 2.168985 2.178597 2.757275 2.676080 3.414789 4.138077 4.852007 1.781778 0.000000 2.615048 3.183492 2.181820 4.211645 2.181550 1.117318 2.674814 3.632801 2.141549 3.108791 4.622743 4.822842 2.614196 3.072280 0.000000 4.489883 2.497010 4.779208 3.938027 2.795279 3.530722 2.178071 1.094485 3.213041 3.421366 2.188332 3.437064 3.776365 2.585927 3.959233 0.000000 2.497193 3.738951 1.024358 6.603546 3.408897 2.113183 4.653805 5.540612 2.635118 5.350511 6.783005 7.202128 3.564498 3.725899 2.543204 5.470590 0.000000 3.799466 4.285861 1.023953 5.896245 2.672676 2.110609 4.034361 5.189213 3.342715 4.551851 6.426193 6.681225 2.317912 3.091250 2.604042 5.304890 1.710298 0.000000 5.598350 5.228828 4.386878 2.087426 2.764473 3.488583 2.188639 3.428271 4.701463 1.098581 3.856316 3.305179 2.470509 3.741725 3.082374 4.345759 5.139728 4.138725 0.000000 6.381315 4.742590 6.928545 3.422071 4.758796 5.518775 3.444349 2.187049 5.324691 3.852587 1.094766 2.179447 5.538094 4.877786 5.517248 2.540171 7.585151 7.349327 4.949927 0.000000 7.443046 6.360101 7.571806 2.091975 5.405398 6.186222 3.887345 3.438591 6.503965 3.306160 2.191139 1.096078 5.822709 5.936300 5.810895 4.361686 8.241878 7.739931 4.172834 2.529169 0.000000 0.995640 2.401187 3.699356 6.956366 4.515854 3.280204 5.089412 5.150010 1.974176 6.083988 6.164442 6.965973 5.369458 4.590156 3.539582 4.721780 3.347716 4.706195 6.432994 6.560990 7.862350 0.000000 C8H10N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:11,8,12,5,10,7,6,9,3,4,1,2/CRV:1.3,2.3,3.3,5.3,6.3,8.3,10.2,12.1/rA:22OO1NN2CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s5;s5;s7;s1s2s6;s4s7;s8;s4s11;s5;s5;s6;s8;s3;s3;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8147205 0.5399469 0.4690158 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= 4278 NPrTT= 22018 LenC2= 4023 LenP2D= 14160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.71D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.848075988991 -569.810895081266 0.037180907725 -569.978073726065 -0.167178644799 -569.966753388357 0.011320337708 -570.056021180325 -0.089267791969 -570.072557415697 -0.016536235371 -570.072674704620 -0.000117288923 -570.072780972615 -0.000106267994 -570.072785751478 -0.000004778863 -570.072732675328 0.000053076149 -570.072732361723 0.000000313605 -570.072732975823 -0.000000614099 -570.072733009464 -0.000000033641 -570.072733027728 -0.000000018265 -570.072733028676 -0.000000000947 -570.072733028715 -0.000000000040 -570.072733028739 -0.000000000024 -570.072733028721 0.000000000019 -570.072733029 18 5.674010751105e+02 -2.671762926765e+03 8.639793245730e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194511. IVT= 79586 IEndB= 79586 NGot= 2818572288 MDV= 2769779318 LenX= 2769779318 LenY= 2769759277 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 1.78D+02 6.25D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 5.85D+01 1.68D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 2.89D-01 5.51D-02. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 9.73D-05 1.13D-03. 44 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 2.51D-08 1.79D-05. 3 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 3.14D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 6.09D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 313 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.480 9.975 104.451 -7.674 6.063 70.321 203.297 22.126 207.075 -21.459 32.093 133.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT565.700S Fri Sep 1 14:17:25 2017 -18.82427 -18.78248 -13.99769 -13.99144 -10.04948 -9.96364 -9.93461 -9.93430 -9.92652 -9.91816 -9.91588 -9.91562 -1.03070 -0.95127 -0.86230 -0.82676 -0.74485 -0.70858 -0.67405 -0.62882 -0.56978 -0.56318 -0.53060 -0.47485 -0.46780 -0.44936 -0.44586 -0.43468 -0.41583 -0.40506 -0.38526 -0.36831 -0.36627 -0.35598 -0.35143 -0.33863 -0.33151 -0.31564 -0.29054 -0.25631 -0.24981 -0.23424 -0.19977 -0.19416 -0.06749 -0.05972 -0.04941 0.02442 0.06785 0.07592 0.09337 0.11148 0.11311 0.11917 0.12713 0.13568 0.14381 0.14556 0.17217 0.17819 0.18046 0.19300 0.19831 0.21314 0.21934 0.23389 0.26544 0.27000 0.27874 0.29337 0.29991 0.31775 0.33466 0.34587 0.35064 0.35895 0.36197 0.36959 0.37547 0.39271 0.40964 0.41196 0.42167 0.43624 0.46255 0.47268 0.48221 0.48854 0.50793 0.52304 0.54544 0.55635 0.58499 0.60111 0.62638 0.62994 0.63614 0.64799 0.67170 0.67544 0.70453 0.71999 0.75316 0.77269 0.81895 0.84970 0.85690 0.88782 0.89108 0.92451 0.94692 0.96075 0.96748 0.98719 0.99992 1.03598 1.10512 1.12113 1.13972 1.18895 1.23609 1.27407 1.32161 1.35763 1.43281 1.50236 1.57971 1.69817 22.32507 22.38495 22.49760 22.57900 22.58993 22.64056 22.66125 22.72790 31.46244 31.51730 41.44203 41.52182 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 O O N N C C C C C C C C H H H H H H H H H H -0.425667 -0.234019 -0.617744 0.000267 -0.570443 -0.145307 0.451714 -0.315381 0.222752 -0.500259 -0.196098 -0.332117 0.200223 0.255875 0.247986 0.282513 0.301195 0.280279 0.241629 0.230368 0.241038 0.381197 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.044470 -0.234019 -0.036270 0.000267 -0.114344 0.102679 0.451714 -0.032868 0.222752 -0.258630 0.034270 -0.091079 0.00000 9.92078202e-01 -7.08496620e-02 1.93080970e-01 1.23479627e+02 9.97537485e+00 1.04450645e+02 -7.67427663e+00 6.06342484e+00 7.03212722e+01 -9.0669 -4.9576 -3.1552 0.0001 0.0004 0.0005 25.2151 42.3425 81.3802 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 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