Gaussian 09 GINC-KIMIK2075 CBGUSER 000132213 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 122.0584 0 1 AuxInfo=1/0/N:6,9,5,8,7,4,3,1,2/CRV:4.3,5.3,7.1,9.1/rA:18OO1O1NCCC3C3CHHHHHHHHH/rB:;;;s4;s5;s1s2s5;s3s4;s8;s5;s6;s6;s6;s4;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24620.inp" -scrdir="/scratch/" chk=000132213.chk nprocshared=4 mem=3GB #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 000132213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 8 9 9 9 7 18 7 8 5 8 14 6 7 10 11 12 13 9 15 16 17 1.359 0.9809 1.2227 1.2354 1.4615 1.3783 1.0164 1.5227 1.5138 1.0959 1.0952 1.0951 1.0961 1.5408 1.093 1.0931 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 8 4 4 4 6 6 7 5 5 5 11 11 12 1 1 2 3 3 4 8 8 8 15 15 16 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 18 8 14 14 6 7 10 7 10 10 11 12 13 12 13 13 2 5 5 4 9 9 15 16 17 16 17 17 111.8629 122.655 118.211 119.1257 109.7261 108.1028 108.2088 110.8146 110.5644 109.3511 111.0903 110.8006 111.2786 108.2298 107.7232 107.5685 123.2189 110.3858 126.3925 124.3417 122.8758 112.7812 109.0727 109.2086 110.019 109.6687 109.7938 109.0642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 8 8 8 14 14 14 5 5 14 14 4 4 4 7 7 7 10 10 10 4 4 6 6 10 10 3 3 3 4 4 4 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 2 5 6 7 10 6 7 10 3 9 3 9 11 12 13 11 12 13 11 12 13 1 2 1 2 1 2 15 16 17 15 16 17 -0.1875 -179.6158 -91.217 147.8274 29.4989 87.7268 -33.2288 -151.5573 -0.001 -179.5972 -178.9356 1.4682 60.1106 -179.5465 -59.9124 179.4152 -60.2419 59.3922 -59.1693 61.1736 -179.1923 -148.4565 32.1376 91.2672 -88.1386 -30.8597 149.7344 -104.8748 14.9657 134.6398 74.7282 -165.4313 -45.7571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2516 LenP2D= 9099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.00D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00280 0.00466 0.00684 0.01320 0.01984 0.02211 0.03578 0.03903 0.04602 0.05082 0.05664 0.05920 0.05995 0.06699 0.07355 0.14486 0.15070 0.15982 0.16034 0.16066 0.16096 0.16243 0.16377 0.17202 0.17780 0.21726 0.23739 0.23806 0.25188 0.25952 0.27164 0.28629 0.31835 0.34025 0.34139 0.34275 0.34313 0.34375 0.34410 0.35463 0.37469 0.44926 0.49525 0.51154 0.52577 0.80297 0.92163 RFO step: Lambda=-4.45005548D-09. 1 2 0.00041150 0.00000019 0.00000019 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.62907 1.88121 2.36834 2.40198 2.77406 2.61555 1.93511 2.93836 2.87863 2.09205 2.08216 2.08376 2.08618 2.88156 2.08531 2.08581 2.08528 1.91564 2.11297 2.04133 2.12588 1.96788 1.87866 1.89671 1.93803 1.87797 1.90360 1.88801 1.92578 1.93466 1.90465 1.90470 1.90566 2.14300 1.94749 2.19254 2.12187 2.14077 2.02055 1.90234 1.90445 1.98077 1.87049 1.90221 1.90044 0.00360 -3.12034 -1.35034 2.78938 0.73005 1.87295 -0.27052 -2.32985 0.02389 -3.11830 3.07979 -0.06240 1.03584 3.11818 -1.05179 -3.13742 -1.05509 1.05813 -1.05540 1.02694 3.14015 -2.99492 0.16493 1.12655 -1.99678 -0.94005 2.21980 -0.99432 1.04299 -3.11762 2.14787 -2.09800 0.02457 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00003 -0.00005 0.00002 0.00002 0.00003 0.00004 0.00004 0.00005 -0.00007 -0.00002 -0.00009 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00114 0.00112 0.00113 0.00109 0.00107 0.00108 0.00005 0.00001 0.00000 -0.00004 -0.00001 0.00004 0.00000 0.00005 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00006 -0.00001 0.00001 -0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00004 0.00000 0.00003 0.00004 -0.00010 -0.00006 -0.00005 -0.00020 -0.00016 -0.00014 -0.00010 -0.00017 0.00000 -0.00006 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00004 -0.00006 -0.00006 -0.00007 0.00017 0.00018 0.00020 0.00021 0.00021 0.00023 0.00007 0.00001 0.00002 0.00014 0.00008 0.00009 0.00004 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00005 0.00007 -0.00001 0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00001 -0.00003 -0.00005 -0.00001 0.00004 -0.00004 0.00006 0.00000 0.00001 0.00000 -0.00008 -0.00004 -0.00002 -0.00016 -0.00012 -0.00009 -0.00017 -0.00019 -0.00008 -0.00010 0.00003 0.00004 0.00002 -0.00004 -0.00003 -0.00005 -0.00007 -0.00006 -0.00007 0.00018 0.00017 0.00021 0.00021 0.00022 0.00021 0.00122 0.00113 0.00115 0.00124 0.00115 0.00117 2.62911 1.88121 2.36833 2.40195 2.77406 2.61558 1.93511 2.93840 2.87859 2.09206 2.08215 2.08376 2.08619 2.88156 2.08531 2.08583 2.08527 1.91560 2.11299 2.04135 2.12585 1.96788 1.87861 1.89678 1.93802 1.87798 1.90357 1.88798 1.92577 1.93464 1.90467 1.90473 1.90566 2.14303 1.94746 2.19254 2.12191 2.14076 2.02052 1.90229 1.90444 1.98081 1.87044 1.90227 1.90044 0.00361 -3.12034 -1.35042 2.78934 0.73003 1.87279 -0.27064 -2.32994 0.02372 -3.11848 3.07971 -0.06250 1.03587 3.11821 -1.05177 -3.13746 -1.05512 1.05809 -1.05547 1.02688 3.14008 -2.99474 0.16510 1.12677 -1.99658 -0.93983 2.22001 -0.99310 1.04412 -3.11648 2.14911 -2.09685 0.02574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001613 0.000411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.883416e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 4 4 5 5 5 6 6 6 8 9 9 9 7 18 7 8 5 8 14 6 7 10 11 12 13 9 15 16 17 1.3912 0.9955 1.2533 1.2711 1.468 1.3841 1.024 1.5549 1.5233 1.1071 1.1018 1.1027 1.104 1.5249 1.1035 1.1038 1.1035 -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 7 5 5 8 4 4 4 6 6 7 5 5 5 11 11 12 1 1 2 3 3 4 8 8 8 15 15 16 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 18 8 14 14 6 7 10 7 10 10 11 12 13 12 13 13 2 5 5 4 9 9 15 16 17 16 17 17 109.7581 121.0642 116.9598 121.8042 112.751 107.6395 108.6735 111.0408 107.5997 109.0683 108.175 110.339 110.848 109.1284 109.1311 109.1862 122.785 111.5829 125.6235 121.5743 122.6569 115.7687 108.9959 109.1171 113.4896 107.171 108.9888 108.8874 -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 18 18 8 8 8 14 14 14 5 5 14 14 4 4 4 7 7 7 10 10 10 4 4 6 6 10 10 3 3 3 4 4 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 7 7 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 2 5 6 7 10 6 7 10 3 9 3 9 11 12 13 11 12 13 11 12 13 1 2 1 2 1 2 15 16 17 15 16 0.2065 -178.7822 -77.3689 159.8195 41.8288 107.312 -15.4996 -133.4903 1.3687 -178.6652 176.4589 -3.575 59.3492 178.6583 -60.2633 -179.7612 -60.452 60.6264 -60.47 58.8392 179.9176 -171.5964 9.4496 64.5468 -114.4072 -53.861 127.185 -56.9702 59.759 -178.6268 123.0642 -120.2066 -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 0 122.0584 AuxInfo=1/0/N:6,9,5,8,7,4,3,1,2/CRV:4.3,5.3,7.1,9.1/rA:18OO1O1NCCC3C3CHHHHHHHHH/rB:;;;s4;s5;s1s2s5;s3s4;s8;s5;s6;s6;s6;s4;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.272147 0.000000 4.889070 4.946024 0.000000 3.539615 2.799500 2.312313 0.000000 2.360465 2.446023 2.871484 1.461484 0.000000 3.181341 3.260940 3.531895 2.440628 1.522664 0.000000 1.359018 1.222717 4.213530 2.408821 1.513803 2.499651 0.000000 4.613011 4.135723 1.235359 1.378274 2.491858 3.296233 3.660884 0.000000 5.848797 4.902587 2.442643 2.432735 3.829459 4.570921 4.756744 1.540773 0.000000 2.440198 3.250876 2.542168 2.082746 1.095879 2.166038 2.142885 2.611091 4.096498 0.000000 4.110980 4.232885 3.108682 2.709999 2.172147 1.095232 3.458860 3.115856 4.377041 2.513992 0.000000 2.988806 3.636339 4.320764 3.397168 2.168451 1.095141 2.759041 4.254128 5.607644 2.522273 1.774627 0.000000 3.665246 3.120483 4.219316 2.711650 2.175153 1.096095 2.759940 3.717779 4.725670 3.083260 1.769705 1.767885 0.000000 3.857540 2.467954 3.200608 1.016368 2.138528 2.964126 2.556521 2.072750 2.526545 2.957007 3.374589 3.925085 2.868382 0.000000 5.886629 4.866726 3.048126 2.811261 4.186239 5.187072 4.841844 2.160850 1.093015 4.405822 5.162882 6.176461 5.348801 2.744232 0.000000 6.723387 5.947261 2.585085 3.338305 4.629441 5.245284 5.703757 2.162658 1.093098 4.744034 4.848674 6.262979 5.473593 3.570002 1.787127 0.000000 6.102817 4.827118 3.211815 2.616326 4.040182 4.545868 4.874222 2.173295 1.093481 4.556548 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2.298446 1.796612 1.795692 0.000000 0.995492 2.409235 6.009794 4.373237 3.282272 3.866197 1.965438 5.621400 6.776028 3.559021 4.893931 3.558743 4.098763 4.377777 7.321451 7.553848 6.636131 0.000000 3.0220129 0.9201658 0.7773569 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2510 LenP2D= 9082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.82D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -475.515120951189 -475.416661301805 0.098459649384 -475.705148235407 -0.288486933602 -475.729965501392 -0.024817265985 -475.794891881203 -0.064926379810 -475.800932445435 -0.006040564232 -475.801241488279 -0.000309042845 -475.801334078434 -0.000092590155 -475.801337546708 -0.000003468274 -475.801400878572 -0.000063331864 -475.801400919874 -0.000000041302 -475.801400956551 -0.000000036677 -475.801400978183 -0.000000021632 -475.801400986887 -0.000000008705 -475.801400987040 -0.000000000153 -475.801400987059 -0.000000000019 -475.801400987 16 4.741484920830e+02 -2.035110223680e+03 6.249267282202e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18330309. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.27835647e-01 5.72042039e-01 4.82035792e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.008272907 -0.019269760 -0.015479203 0.004797510 0.039593173 0.020573200 -0.005380641 -0.037150322 -0.020942476 0.000618161 0.002671151 -0.002764113 -0.010783068 0.006364330 -0.000469352 0.007850138 -0.010628139 0.008063330 -0.014338065 -0.024332885 -0.007997843 -0.006282052 0.036227899 0.018915891 0.005990161 -0.010040809 -0.001259039 -0.000971306 -0.003188054 -0.002875274 -0.004599477 -0.001722651 -0.002547997 0.004764928 -0.005286483 -0.000743893 0.000661201 0.004456636 0.004132360 0.003906667 0.004461243 0.002564883 -0.001112733 0.007163494 -0.003326401 -0.003653179 -0.001322389 -0.001526086 -0.000407294 0.005120936 0.006247281 0.010666140 0.006882632 -0.000565270 0.039593173 0.012285636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -475.809584712070 -475.809605785227 -0.000021073157 -475.809605776468 0.000000008759 -475.809605790510 -0.000000014043 -475.809605794751 -0.000000004241 -475.809605794871 -0.000000000120 -475.809605794870 0.000000000001 -475.809605794877 -0.000000000008 -475.809605795 8 4.736624685341e+02 -2.027574665020e+03 6.215114376458e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18329633. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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= 5886 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 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 -18.832697 -18.790183 -18.729626 -14.030497 -10.058908 -10.003121 -9.970476 -9.902984 -9.899247 -1.040560 -0.960869 -0.944407 -0.851215 -0.725729 -0.665606 -0.622392 -0.573902 -0.535862 -0.476335 -0.452919 -0.433212 -0.417007 -0.411300 -0.399971 -0.375591 -0.364019 -0.355585 -0.343032 -0.339497 -0.329983 -0.306134 -0.297395 -0.257343 -0.221887 -0.201237 -0.071860 -0.021794 0.019180 0.062414 0.095449 0.104603 0.119623 0.128244 0.135335 0.150322 0.160796 0.163600 0.170275 0.175298 0.178046 0.210836 0.223440 0.249794 0.257182 0.265163 0.268863 0.277227 0.292146 0.330351 0.347194 0.365073 0.369145 0.391632 0.396348 0.412895 0.441733 0.460895 0.503796 0.537021 0.575543 0.584495 0.598682 0.625186 0.640231 0.651246 0.707439 0.753828 0.759308 0.802401 0.818689 0.829521 0.850538 0.860576 0.922767 0.960661 0.982261 1.021106 1.042110 1.060256 1.106089 1.121199 1.137824 1.143633 1.207239 1.261904 1.434001 1.573127 1.658040 1.679199 22.356902 22.403696 22.570435 22.608442 22.614140 31.476767 41.436970 41.501419 41.551808 29.115936 29.117260 29.117919 22.045400 15.957019 15.959212 15.958450 15.955279 15.956536 2.509311 2.819420 2.444733 2.133006 1.607880 1.491259 1.613393 1.782339 1.498457 1.673696 1.668479 1.931803 1.570788 1.631901 1.198721 1.323727 1.698116 1.359685 1.478097 1.940417 1.588108 1.541533 2.397367 2.382774 2.004267 2.358949 2.316112 2.115981 1.579955 1.431729 1.127817 1.586505 1.296546 1.815637 1.895995 1.323352 1.142116 1.405376 1.214250 1.306919 1.192380 1.451492 1.435131 1.398424 1.567119 2.027367 1.439813 1.405080 1.509049 1.711727 2.143148 1.783463 1.938720 1.651613 2.327881 2.431683 1.938193 3.228049 3.486641 2.515629 2.114493 2.588282 2.320001 2.105943 2.526326 2.231646 2.665886 2.652958 2.661984 2.636520 2.861653 2.958337 2.904490 2.867761 2.827496 2.923578 3.015629 2.771550 2.698765 2.556351 2.691285 2.637468 2.690688 2.760066 2.652832 2.905348 3.615183 4.878757 5.131175 5.107735 57.406745 57.405805 57.402603 57.385752 57.381672 80.074376 105.854112 105.843067 105.846605 4.736624685341D+02 PT836.500S 2017-07-15T14:58:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C H H H H H H H H H -0.388496 -0.222662 -0.250322 -0.380078 -0.119985 -0.680549 0.153653 0.223809 -0.788030 0.293182 0.262173 0.232588 0.220426 0.331787 0.245037 0.260157 0.222743 0.384567 0.00000 -10.00312 -9.97048 -9.90298 -9.89925 -1.04056 -0.96087 -0.94441 -0.85121 -0.72573 -0.66561 -0.62239 -0.57390 -0.53586 -0.47633 -0.45292 -0.43321 -0.41701 -0.41130 -0.39997 -0.37559 -0.36402 -0.35558 -0.34303 -0.33950 -0.32998 -0.30613 -0.29740 -0.25734 -0.22189 -0.20124 -0.07186 -0.02179 0.01918 0.06241 0.09545 0.10460 0.11962 0.12824 0.13533 0.15032 0.16080 0.16360 0.17027 0.17530 0.17805 0.21084 0.22344 0.24979 0.25718 0.26516 0.26886 0.27723 0.29215 0.33035 0.34719 0.36507 0.36915 0.39163 0.39635 0.41289 0.44173 0.46089 0.50380 0.53702 0.57554 0.58450 0.59868 0.62519 0.64023 0.65125 0.70744 0.75383 0.75931 0.80240 0.81869 0.82952 0.85054 0.86058 0.92277 0.96066 0.98226 1.02111 1.04211 1.06026 1.10609 1.12120 1.13782 1.14363 1.20724 1.26190 1.43400 1.57313 1.65804 1.67920 22.35690 22.40370 22.57043 22.60844 22.61414 31.47677 41.43697 41.50142 41.55181 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 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 -18.83270 -18.79018 -18.72963 -14.03050 -10.05891 -10.00312 -9.97048 -9.90298 -9.89925 -1.04056 -0.96087 -0.94441 -0.85121 -0.72573 -0.66561 -0.62239 -0.57390 -0.53586 -0.47633 -0.45292 -0.43321 -0.41701 -0.41130 -0.39997 -0.37559 -0.36402 -0.35558 -0.34303 -0.33950 -0.32998 -0.30613 -0.29740 -0.25734 -0.22189 -0.20124 -0.07186 -0.02179 0.01918 0.06241 0.09545 0.10460 0.11962 0.12824 0.13533 0.15032 0.16080 0.16360 0.17027 0.17530 0.17805 0.21084 0.22344 0.24979 0.25718 0.26516 0.26886 0.27723 0.29215 0.33035 0.34719 0.36507 0.36915 0.39163 0.39635 0.41289 0.44173 0.46089 0.50380 0.53702 0.57554 0.58450 0.59868 0.62519 0.64023 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1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13236 0.85937 0.95523 0.88605 1.00218 1.19759 1.24777 0.21127 0.42037 0.48956 1.13254 0.85916 0.97698 0.85407 1.29166 1.04866 1.03414 0.45387 0.21761 0.37525 1.13252 0.85922 0.97132 0.86265 1.29661 1.04898 1.03310 0.45113 0.25688 0.36862 1.15918 0.83115 0.82689 0.70262 0.95570 1.00430 1.15124 0.10493 0.21835 0.45123 1.17431 0.81415 0.73608 0.57166 0.79661 0.86449 0.95082 0.02414 0.01392 0.14972 1.17425 0.81434 0.72738 0.69383 0.95173 0.87868 0.87871 0.23506 0.16046 0.15359 1.17469 0.81391 0.81075 0.24545 0.86029 0.84807 0.71248 0.11748 0.09340 0.17107 1.17459 0.81424 0.79610 0.22523 0.86407 0.86208 0.74180 0.06862 0.04523 0.14643 1.17419 0.81433 0.72648 0.71221 0.90773 0.89504 0.93473 0.19718 0.17594 0.23392 0.50365 0.21022 0.50613 0.22410 0.50818 0.25329 0.50900 0.27810 0.48450 0.17910 0.50386 0.24260 0.50394 0.24346 0.51034 0.27425 0.47104 0.14026 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C H H H H H H H H H -0.401758 -0.243938 -0.281035 -0.405604 -0.095891 -0.668022 0.152418 0.261608 -0.771752 0.286132 0.269770 0.238530 0.212900 0.336394 0.253545 0.252593 0.215409 0.388703 0.00000 8.17529126e-01 6.13959131e-01 4.29857159e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0780 1.5605 1.0926 2.8190 -47.8687 -58.3380 -53.3198 -8.4491 -4.3992 -2.6293 5.3068 -5.1625 -0.1443 -8.4491 -4.3992 -2.6293 49.4391 -6.3574 -13.0034 -4.6910 20.6905 -3.6741 2.9595 0.9971 -1.5107 -0.5519 -1070.6583 -404.3105 -143.0190 12.7412 -41.2910 2.4910 7.2186 9.6471 8.0524 -320.5094 -237.3657 -91.1931 -21.5117 -3.6405 9.3071 0 -475.8096058 6.142E-9 1.028E-5 3.9454768,-3.838183,-0.1072938,-6.2816764,-3.2706839,-1.954854 C01 [X(C5H9N1O3)] 0.8175291 0.6139591 0.4298572 @ 0.000015191 -0.000023253 -0.000009888 -0.000003372 -0.000004158 0.000001354 0.000000163 0.000023861 0.000004409 0.000020257 0.000011892 0.000003602 -0.000002545 0.000003078 -0.000004684 0.000000119 -0.000015092 0.000013453 -0.000023383 0.000021936 0.000009104 -0.000021688 -0.000029911 -0.000009341 0.000016840 0.000010985 0.000003896 0.000008017 -0.000002609 -0.000003146 -0.000000717 0.000003625 -0.000004285 0.000001297 0.000000681 -0.000000669 0.000001695 0.000002956 -0.000000372 -0.000002044 0.000002221 -0.000000162 -0.000003696 -0.000004124 -0.000003000 -0.000003302 -0.000003811 -0.000001202 -0.000001615 -0.000001374 -0.000001255 -0.000001218 0.000003097 0.000002187 122.0584 AuxInfo=1/0/N:6,9,5,8,7,4,3,1,2/CRV:4.3,5.3,7.1,9.1/rA:18OO1O1NCCC3C3CHHHHHHHHH/rB:;;;s4;s5;s1s2s5;s3s4;s8;s5;s6;s6;s6;s4;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000132213 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.0584 0 1 AuxInfo=1/0/N:6,9,5,8,7,4,3,1,2/CRV:4.3,5.3,7.1,9.1/rA:18OO1O1NCCC3C3CHHHHHHHHH/rB:;;;s4;s5;s1s2s5;s3s4;s8;s5;s6;s6;s6;s4;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25332.inp" -scrdir="/scratch/" chk=000132213-Freq.chk nprocshared=4 mem=3GB #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 000132213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 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 (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| 0.000071 0.000020 0.013970 0.004463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.902776e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 456.5911639199 108 252 108 35 35 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:6,9,5,8,7,4,3,1,2/CRV:4.3,5.3,7.1,9.1/rA:18OO1O1NCCC3C3CHHHHHHHHH/rB:;;;s4;s5;s1s2s5;s3s4;s8;s5;s6;s6;s6;s4;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.322613 0.000000 5.106040 4.909404 0.000000 3.655328 2.731861 2.318115 0.000000 2.411469 2.472872 2.812655 1.467968 0.000000 2.981841 3.502931 3.275234 2.517567 1.554913 0.000000 1.391245 1.253270 4.247316 2.414670 1.523307 2.537524 0.000000 4.826535 4.083711 1.271073 1.384089 2.483433 3.235128 3.705859 0.000000 6.086963 4.873621 2.456128 2.464948 3.845068 4.592003 4.830832 1.524859 0.000000 2.629876 3.202978 2.586228 2.102661 1.107067 2.164332 2.155908 2.662126 4.117655 0.000000 3.962856 4.412969 2.692220 2.750675 2.168082 1.101830 3.474836 2.970825 4.319115 2.471494 0.000000 2.686928 3.908700 4.073791 3.461167 2.196709 1.102679 2.795744 4.201053 5.622623 2.493909 1.796158 0.000000 3.387379 3.465822 3.947853 2.799869 2.204155 1.103961 2.805425 3.645876 4.772591 3.092777 1.797233 1.798539 0.000000 3.852400 2.285805 3.242802 1.024017 2.136951 3.176010 2.473306 2.111452 2.636008 2.911969 3.582647 4.094913 3.167676 0.000000 6.639010 5.496780 2.760649 3.200075 4.483535 5.383905 5.442673 2.153680 1.103501 4.524939 5.073570 6.346326 5.704843 3.407053 0.000000 6.822325 5.685777 2.779388 3.184296 4.483301 4.909129 5.590130 2.155439 1.103766 4.804424 4.455047 5.970252 4.990197 3.408888 1.776284 0.000000 6.075534 4.487235 3.370510 2.577236 4.044793 4.884351 4.725569 2.210026 1.103480 4.511102 4.825651 5.930062 4.880468 2.298445 1.796613 1.795693 0.000000 0.995493 2.409235 6.009795 4.373237 3.282273 3.866197 1.965439 5.621400 6.776029 3.559021 4.893931 3.558743 4.098764 4.377777 7.321452 7.553849 6.636131 0.000000 C5H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:6,9,5,8,7,4,3,1,2/CRV:4.3,5.3,7.1,9.1/rA:18OO1O1NCCC3C3CHHHHHHHHH/rB:;;;s4;s5;s1s2s5;s3s4;s8;s5;s6;s6;s6;s4;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;; 3.0220135 0.9201658 0.7773570 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= 2628 NPrTT= 13419 LenC2= 2510 LenP2D= 9082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.82D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -475.522709314321 -475.546953416450 -0.024244102129 -475.525723720212 0.021229696238 -475.357616081145 0.168107639067 -475.357639398787 -0.000023317643 -473.737055605825 1.620583792962 -475.566187944386 -1.829132338561 -475.744920049522 -0.178732105136 -475.796094356470 -0.051174306948 -475.804109681720 -0.008015325250 -475.809382797018 -0.005273115298 -475.809590654624 -0.000207857606 -475.809596071720 -0.000005417096 -475.809597255996 -0.000001184275 -475.809597326795 -0.000000070799 -475.809597333699 -0.000000006904 -475.809597333980 -0.000000000281 -475.809597334002 -0.000000000022 -475.809597334001 0.000000000000 -475.809597334 19 4.736625627468e+02 -2.027574891071e+03 6.215115670702e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18329813. IVT= 55054 IEndB= 55054 NGot= 402653184 MDV= 385272690 LenX= 385272690 LenY= 385260585 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18324079. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.48D-15 1.75D-09 XBig12= 1.01D+02 5.28D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.48D-15 1.75D-09 XBig12= 7.53D+01 2.58D+00. 54 vectors produced by pass 2 Test12= 4.48D-15 1.75D-09 XBig12= 9.96D-02 3.66D-02. 54 vectors produced by pass 3 Test12= 4.48D-15 1.75D-09 XBig12= 1.02D-04 1.12D-03. 32 vectors produced by pass 4 Test12= 4.48D-15 1.75D-09 XBig12= 4.52D-09 7.01D-06. 4 vectors produced by pass 5 Test12= 4.48D-15 1.75D-09 XBig12= 4.36D-13 8.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 252 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.993 -0.978 71.816 0.172 -5.255 50.546 126.940 6.503 142.755 -3.247 -27.183 83.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT363.800S 2017-07-15T15:00:25.000+02:00 -18.83269 -18.79018 -18.72963 -14.03049 -10.05890 -10.00312 -9.97047 -9.90298 -9.89924 -1.04056 -0.96087 -0.94441 -0.85121 -0.72573 -0.66561 -0.62239 -0.57390 -0.53586 -0.47633 -0.45292 -0.43321 -0.41701 -0.41130 -0.39997 -0.37559 -0.36402 -0.35558 -0.34303 -0.33950 -0.32998 -0.30613 -0.29739 -0.25734 -0.22189 -0.20124 -0.07186 -0.02179 0.01918 0.06242 0.09545 0.10461 0.11962 0.12825 0.13534 0.15032 0.16080 0.16360 0.17027 0.17530 0.17806 0.21084 0.22344 0.24979 0.25719 0.26516 0.26887 0.27724 0.29216 0.33035 0.34720 0.36508 0.36917 0.39165 0.39636 0.41290 0.44172 0.46090 0.50380 0.53703 0.57554 0.58450 0.59869 0.62519 0.64023 0.65125 0.70744 0.75383 0.75932 0.80241 0.81869 0.82953 0.85055 0.86058 0.92278 0.96066 0.98226 1.02111 1.04211 1.06025 1.10609 1.12120 1.13782 1.14363 1.20723 1.26190 1.43400 1.57314 1.65804 1.67921 22.35691 22.40370 22.57044 22.60845 22.61414 31.47677 41.43697 41.50142 41.55181 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C H H H H H H H H H -0.401780 -0.243969 -0.281030 -0.405623 -0.095897 -0.667998 0.152520 0.261597 -0.771774 0.286127 0.269763 0.238519 0.212892 0.336389 0.253552 0.252600 0.215413 0.388698 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O N C C C C C -0.013082 -0.243969 -0.281030 -0.069234 0.190230 0.053177 0.152520 0.261597 -0.050209 0.00000 -7.82895274e-01 -6.29984007e-01 4.69377805e-01 8.79932134e+01 -9.77710386e-01 7.18156388e+01 1.72219127e-01 -5.25461847e+00 5.05456071e+01 -12.5658 -0.0005 -0.0002 0.0007 5.0116 7.0704 58.3571 72.1308 79.2389 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.3037 72.1037 79.2335 115.6471 150.8120 219.4545 232.3104 297.0557 338.5614 391.2687 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