Gaussian 09 GINC-KIMIK2073 CBGUSER 000292350 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 379.01901919999983 0 1 AuxInfo=1/0/N:18,17,16,15,14,13,21,23,22,20,19,2,1,8,7,5,6,3,4,12,11,10,9/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,21.1/rA:30ClClFFFFFFOOO1NC3C3C3C3C3C3CCC3CCHHHHHHH/rB:;;;;;;;;;;;s9;s13;s10;s13s15;s14;s15s17;s3s4s9;s5s6s10;s11s12s14;s1s7s19;s2s8s20;s16;s17;s18;s22;s23;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9501.inp" -scrdir="/scratch/" chk=000292350.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292350 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 35 35 19 19 19 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 3 3 1 1 1 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 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 R28 R29 R30 1 2 3 4 5 6 7 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 20 22 23 22 23 19 19 20 20 22 23 13 19 15 20 21 21 29 30 14 16 17 21 16 18 24 18 25 26 22 23 27 28 1.7754 1.7716 1.3384 1.3369 1.3386 1.3365 1.3577 1.3585 1.4108 1.4046 1.3889 1.4028 1.2203 1.3904 1.0092 1.0099 1.3967 1.4007 1.4126 1.4961 1.3941 1.4105 1.0879 1.3881 1.098 1.0908 1.5485 1.5505 1.1203 1.1202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 13 15 21 21 29 9 9 14 13 13 17 10 10 16 13 13 15 14 14 18 15 15 17 3 3 3 4 4 9 5 5 5 6 6 10 11 11 12 1 1 1 7 7 19 2 2 2 8 8 20 9 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 20 29 30 30 14 16 16 17 21 21 16 18 18 15 24 24 18 25 25 17 26 26 4 9 22 9 22 22 6 10 23 10 23 23 12 14 14 7 19 27 19 27 27 8 20 28 20 28 28 120.1476 124.7812 122.3194 119.1319 116.2852 119.1837 117.0574 123.5206 117.6382 125.5119 116.842 126.5526 110.9087 122.5339 116.496 119.6825 123.8181 121.1116 118.4974 120.3896 118.6864 119.7065 121.607 104.4387 109.2665 114.74 108.47 114.4728 105.3196 104.9944 108.9384 114.837 109.4104 113.9869 104.5967 120.5706 122.6141 116.6697 109.3793 107.1535 110.0617 109.4133 108.5507 112.2479 109.6157 106.8977 110.3175 109.2591 108.52 112.2021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 20 20 15 15 15 29 29 30 30 9 9 16 16 9 9 14 14 13 13 21 21 13 13 17 17 10 10 18 18 10 10 16 16 14 14 25 25 3 3 3 4 4 4 9 9 9 5 5 5 6 6 6 10 10 10 9 9 9 9 9 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 13 19 19 19 15 15 20 20 20 21 21 21 21 14 14 14 14 16 16 16 16 17 17 17 17 21 21 21 21 16 16 16 16 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 14 16 3 4 22 16 18 5 6 23 11 14 11 14 17 21 17 21 15 24 15 24 18 25 18 25 11 12 11 12 13 24 13 24 17 26 17 26 15 26 15 26 1 7 27 1 7 27 1 7 27 2 8 28 2 8 28 2 8 28 98.8112 -86.5995 53.5549 -59.7256 177.2942 -4.7436 176.0437 60.1232 -54.1394 -176.6301 171.8831 -12.3901 9.6136 -174.6596 175.5347 -5.5253 1.3156 -179.7443 -174.8756 4.4768 -0.5427 178.8097 -1.2063 178.356 179.7607 -0.677 -145.739 38.6291 33.2086 -142.4233 -179.4983 1.1789 -0.3707 -179.6935 179.7006 -0.2121 0.4507 -179.462 0.3687 -179.7204 -179.1854 0.7256 -166.7425 -48.2543 72.3174 -45.9871 72.5012 -166.9271 73.0639 -168.4478 -47.8761 -168.8055 -50.2639 70.1346 -47.608 70.9336 -168.668 71.8479 -169.6106 -49.2121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 180 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 30 30 30 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= 12880 NPrTT= 66205 LenC2= 10265 LenP2D= 31942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.79D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00245 0.00289 0.00546 0.01341 0.01677 0.01722 0.01788 0.01855 0.01894 0.01993 0.02059 0.02061 0.02110 0.02132 0.02148 0.02246 0.03225 0.04810 0.05934 0.06077 0.07338 0.07468 0.07793 0.08242 0.08787 0.09034 0.15625 0.15814 0.15904 0.15964 0.16003 0.16050 0.16180 0.17309 0.18040 0.20160 0.21080 0.21482 0.22401 0.23184 0.23473 0.23567 0.23905 0.24119 0.24430 0.24754 0.24927 0.25032 0.25294 0.26028 0.26833 0.27395 0.27867 0.28326 0.30197 0.31440 0.31576 0.32138 0.33884 0.34128 0.34180 0.34733 0.35369 0.38642 0.41602 0.42330 0.43307 0.44165 0.44548 0.45819 0.45949 0.46156 0.46601 0.47499 0.48045 0.48931 0.51551 0.52903 0.53798 0.56207 0.57913 0.60233 0.93752 RFO step: Lambda=-7.05286891D-09. 1 2 0.00017906 0.00000002 0.00000003 0.00000002 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 R28 R29 R30 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 A50 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 3.51494 3.49974 2.71873 2.68726 2.73301 2.69693 2.67639 2.68392 2.75012 2.64459 2.70797 2.62349 2.40048 2.59871 1.92653 1.92698 2.67465 2.66161 2.68513 2.87304 2.65888 2.66046 2.06026 2.65155 2.06804 2.06523 2.92271 2.91772 2.07761 2.07782 2.08028 2.13494 2.14406 2.04696 2.09108 2.09321 2.03595 2.15161 2.03285 2.23900 2.01133 2.16178 1.99510 2.12605 2.05120 2.09670 2.13528 2.13259 2.03248 2.11812 2.07157 2.08768 2.12386 1.83094 1.95198 1.86404 1.95446 1.95597 1.90411 1.82616 1.94616 1.87705 1.96634 1.94843 1.89751 2.12996 2.09079 2.06190 1.90336 1.94467 1.87279 1.89877 1.91309 1.93084 1.90892 1.93761 1.88152 1.89542 1.90931 1.93089 1.90863 -1.30525 0.95348 -1.09601 3.01166 -0.27691 2.88855 1.15592 -0.89147 -3.06073 3.12802 -0.04854 0.03651 -3.14005 3.09916 -0.04149 0.03486 -3.10579 -3.08827 0.05573 -0.02162 3.12237 -0.02209 3.11717 3.11868 -0.02524 -2.92864 0.24710 0.21388 -2.89355 -3.12161 0.01752 -0.00562 3.13351 3.13564 -0.01879 0.01737 -3.13705 -0.00283 -3.13131 3.14121 0.01273 -3.13219 -1.03325 1.06917 -1.13637 0.96257 3.06499 1.03827 3.13721 -1.04355 -3.07780 -0.97851 1.11717 -1.08407 1.01522 3.11090 1.09576 -3.08813 -0.99245 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 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 -0.00002 -0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00010 0.00009 0.00012 0.00012 0.00011 -0.00006 -0.00007 -0.00001 -0.00001 -0.00001 0.00005 0.00006 0.00003 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00010 -0.00011 -0.00009 -0.00010 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00007 0.00008 0.00009 0.00007 0.00008 0.00008 0.00007 0.00008 0.00009 0.00004 0.00005 0.00006 0.00003 0.00004 0.00004 0.00003 0.00004 0.00005 -0.00001 0.00001 -0.00004 0.00001 0.00006 0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00005 0.00005 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00003 -0.00003 0.00005 0.00004 -0.00004 -0.00004 -0.00003 0.00006 0.00005 0.00006 -0.00008 -0.00003 0.00016 0.00016 0.00014 -0.00005 -0.00002 -0.00001 0.00002 0.00001 -0.00010 0.00000 -0.00011 0.00002 -0.00003 0.00002 -0.00002 -0.00002 -0.00004 0.00007 0.00005 0.00013 0.00010 0.00003 0.00000 0.00003 0.00007 -0.00002 0.00002 -0.00005 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00004 0.00002 0.00014 0.00016 0.00016 0.00017 0.00019 0.00019 0.00014 0.00016 0.00016 -0.00024 -0.00021 -0.00016 -0.00023 -0.00021 -0.00015 -0.00020 -0.00017 -0.00012 -0.00002 -0.00001 -0.00004 0.00002 0.00011 0.00003 -0.00003 -0.00005 0.00001 0.00004 -0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00003 -0.00005 0.00004 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00002 -0.00003 -0.00003 0.00005 0.00005 -0.00005 0.00006 0.00006 0.00018 0.00016 0.00017 -0.00014 -0.00010 0.00015 0.00016 0.00012 0.00000 0.00004 0.00002 0.00006 -0.00001 -0.00011 -0.00001 -0.00011 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00008 0.00007 0.00003 0.00000 -0.00006 -0.00010 0.00003 0.00008 -0.00001 0.00003 -0.00005 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00021 0.00024 0.00025 0.00024 0.00027 0.00027 0.00022 0.00024 0.00025 -0.00020 -0.00016 -0.00010 -0.00021 -0.00017 -0.00011 -0.00016 -0.00013 -0.00007 3.51492 3.49973 2.71869 2.68728 2.73312 2.69696 2.67636 2.68388 2.75012 2.64463 2.70795 2.62344 2.40048 2.59872 1.92653 1.92698 2.67465 2.66162 2.68514 2.87305 2.65887 2.66046 2.06026 2.65155 2.06804 2.06523 2.92276 2.91774 2.07761 2.07782 2.08028 2.13496 2.14406 2.04697 2.09108 2.09323 2.03596 2.15157 2.03287 2.23901 2.01131 2.16174 1.99515 2.12605 2.05122 2.09671 2.13525 2.13260 2.03248 2.11811 2.07156 2.08768 2.12387 1.83095 1.95200 1.86403 1.95444 1.95599 1.90409 1.82615 1.94615 1.87704 1.96636 1.94845 1.89750 2.12998 2.09079 2.06189 1.90337 1.94468 1.87278 1.89877 1.91312 1.93079 1.90894 1.93758 1.88149 1.89548 1.90936 1.93084 1.90869 -1.30520 0.95366 -1.09584 3.01182 -0.27706 2.88845 1.15607 -0.89131 -3.06061 3.12802 -0.04850 0.03653 -3.13999 3.09915 -0.04160 0.03485 -3.10590 -3.08825 0.05571 -0.02160 3.12236 -0.02210 3.11715 3.11876 -0.02517 -2.92861 0.24710 0.21382 -2.89366 -3.12158 0.01759 -0.00563 3.13354 3.13559 -0.01882 0.01736 -3.13705 -0.00281 -3.13130 3.14124 0.01274 -3.13198 -1.03301 1.06942 -1.13613 0.96284 3.06527 1.03849 3.13746 -1.04331 -3.07800 -0.97866 1.11707 -1.08428 1.01505 3.11079 1.09559 -3.08826 -0.99252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.000934 0.000179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.910312e-09 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 R28 R29 R30 1 2 3 4 5 6 7 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 20 22 23 22 23 19 19 20 20 22 23 13 19 15 20 21 21 29 30 14 16 17 21 16 18 24 18 25 26 22 23 27 28 1.86 1.852 1.4387 1.422 1.4462 1.4272 1.4163 1.4203 1.4553 1.3995 1.433 1.3883 1.2703 1.3752 1.0195 1.0197 1.4154 1.4085 1.4209 1.5203 1.407 1.4079 1.0902 1.4031 1.0944 1.0929 1.5466 1.544 1.0994 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 13 15 21 21 29 9 9 14 13 13 17 10 10 16 13 13 15 14 14 18 15 15 17 3 3 3 4 4 9 5 5 5 6 6 10 11 11 12 1 1 1 7 7 19 2 2 2 8 8 20 9 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 20 29 30 30 14 16 16 17 21 21 16 18 18 15 24 24 18 25 25 17 26 26 4 9 22 9 22 22 6 10 23 10 23 23 12 14 14 7 19 27 19 27 27 8 20 28 20 28 28 119.1911 122.3228 122.8457 117.2822 119.8103 119.932 116.6511 123.2781 116.4739 128.2853 115.2408 123.861 114.3109 121.8136 117.5249 120.1322 122.3428 122.1882 116.4525 121.3591 118.6921 119.6155 121.6882 104.9051 111.8403 106.8014 111.9822 112.0688 109.0977 104.6313 111.507 107.5471 112.6627 111.6365 108.7195 122.0379 119.7936 118.1384 109.0546 111.4214 107.3028 108.7913 109.6122 110.6291 109.3729 111.017 107.8029 108.5998 109.3955 110.632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 19 19 13 13 13 20 20 15 15 15 29 29 30 30 9 9 16 16 9 9 14 14 13 13 21 21 13 13 17 17 10 10 18 18 10 10 16 16 14 14 25 25 3 3 3 4 4 4 9 9 9 5 5 5 6 6 6 10 10 9 9 9 9 9 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 13 19 19 19 15 15 20 20 20 21 21 21 21 14 14 14 14 16 16 16 16 17 17 17 17 21 21 21 21 16 16 16 16 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 14 16 3 4 22 16 18 5 6 23 11 14 11 14 17 21 17 21 15 24 15 24 18 25 18 25 11 12 11 12 13 24 13 24 17 26 17 26 15 26 15 26 1 7 27 1 7 27 1 7 27 2 8 28 2 8 28 2 8 109.3564 -74.7856 54.6304 -62.7965 172.5551 -15.866 165.5017 66.2293 -51.0774 -175.367 179.2221 -2.7813 2.0919 -179.9115 177.5688 -2.3772 1.9974 -177.9485 -176.9449 3.1928 -1.2389 178.8989 -1.2657 178.6006 178.6874 -1.4463 -167.7989 14.158 12.2546 -165.7885 -178.8553 1.0036 -0.3222 179.5368 179.6589 -1.0765 0.9954 -179.7399 -0.1619 -179.4106 179.9783 0.7296 -179.4613 -59.2008 61.2589 -65.109 55.1515 175.6112 59.4886 179.7491 -59.7912 -176.345 -56.0643 64.0092 -62.1129 58.1678 178.2413 62.7824 -176.9369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 379.01901919999983 AuxInfo=1/0/N:18,17,16,15,14,13,21,23,22,20,19,2,1,8,7,5,6,3,4,12,11,10,9/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,21.1/rA:30ClClFFFFFFOOO1NC3C3C3C3C3C3CCC3CCHHHHHHH/rB:;;;;;;;;;;;s9;s13;s10;s13s15;s14;s15s17;s3s4s9;s5s6s10;s11s12s14;s1s7s19;s2s8s20;s16;s17;s18;s22;s23;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.436569 0.000000 3.911369 7.796140 0.000000 2.895844 8.953387 2.114468 0.000000 7.935292 3.910724 4.475303 6.071298 0.000000 7.909407 2.894665 5.232418 6.656444 2.122194 0.000000 2.568083 10.238952 2.756374 2.950296 7.038773 7.489995 0.000000 10.488517 2.569101 7.207593 8.793757 2.772417 2.928122 9.661140 0.000000 3.056766 7.428044 2.237149 2.224895 5.087252 5.015838 3.534821 7.578349 0.000000 7.930406 3.022216 5.132096 6.077937 2.231213 2.236111 7.737625 3.527706 4.877232 0.000000 5.069862 8.999669 5.427901 3.836856 7.554918 7.632330 6.536471 9.804374 4.087214 6.338682 0.000000 3.306789 8.966291 4.718247 3.314110 7.401948 7.111500 5.233576 9.707342 2.818518 6.478866 2.268972 0.000000 4.336013 6.399522 2.789298 2.823361 4.366568 4.327116 4.775193 6.762527 1.410796 3.703248 3.615563 3.036920 0.000000 4.761981 6.859237 3.901022 3.226850 5.326555 5.259599 5.675112 7.558464 2.421287 4.174257 2.386490 2.457448 1.396671 0.000000 6.684257 4.235557 4.231132 4.866188 2.894754 2.858506 6.740945 4.800088 3.654679 1.388893 5.021606 5.102179 2.376501 2.795216 0.000000 5.449306 5.159634 3.011874 3.826571 3.022399 3.004347 5.404480 5.365158 2.397952 2.485698 4.811282 4.400907 1.400719 2.464433 1.394065 0.000000 6.174006 6.157817 4.904852 4.438353 5.216767 5.146822 6.973381 7.122809 3.696406 3.597726 2.875835 3.636126 2.403441 1.412591 2.407483 2.826854 0.000000 7.016420 4.848169 5.056774 5.142241 4.172917 4.113206 7.445407 5.822961 4.186253 2.305801 4.244330 4.820838 2.778285 2.438987 1.410476 2.459227 1.388121 0.000000 2.678032 8.317870 1.338390 1.336926 5.412460 5.789919 2.374605 8.087264 1.404613 5.635069 4.595492 3.552624 2.440030 3.352704 4.502406 3.229983 4.609707 5.089570 0.000000 8.312111 2.671986 5.248531 6.611004 1.338551 1.336516 7.783530 2.374659 5.317524 1.402776 7.474434 7.339014 4.408246 5.193754 2.473782 3.020984 4.858259 3.652643 5.951718 0.000000 4.255964 8.299047 4.565841 3.195193 6.766141 6.692405 5.708535 9.051953 2.956026 5.663349 1.220264 1.390435 2.572267 1.496104 4.289291 3.863675 2.478359 3.773261 3.666281 6.684607 0.000000 1.775436 9.381726 2.433920 2.429115 6.526734 6.688649 1.357654 9.106000 2.349515 6.911666 5.590224 4.065671 3.704158 4.589863 5.822011 4.470856 5.933833 6.463959 1.548533 7.072150 4.635584 0.000000 9.855351 1.771648 6.734667 8.080027 2.437032 2.423848 9.299704 1.358516 6.844622 2.338364 8.675992 8.723816 5.859586 6.489414 3.695430 4.503662 5.914310 4.574139 7.481196 1.550463 7.983582 8.619075 0.000000 5.501662 5.186480 2.723906 4.088572 2.576303 2.593775 5.062984 4.998932 2.601278 2.834723 5.738314 5.068259 2.157488 3.434789 2.194339 1.087906 3.914186 3.462316 3.209563 2.835891 4.728780 4.248969 4.386345 0.000000 6.746959 6.843234 5.835951 5.079476 6.211671 6.139365 7.763462 7.982529 4.579455 4.467662 2.588490 3.880138 3.395326 2.163615 3.411708 3.924720 1.098047 2.162111 5.442941 5.798863 2.638124 6.728649 6.718642 5.011885 0.000000 8.091598 4.544878 6.056640 6.159580 4.555156 4.497213 8.509401 5.758053 5.276424 2.471589 4.936477 5.755345 3.868758 3.436112 2.168868 3.435069 2.168792 1.090751 6.158929 3.868283 4.646986 7.549704 4.430029 4.354494 2.515344 0.000000 2.402488 9.044788 2.863962 3.376000 6.372356 6.269587 2.016476 8.782771 2.553326 6.838745 6.241616 4.511407 3.909553 4.953511 5.851283 4.465114 6.247033 6.637060 2.228629 6.844538 5.169067 1.120331 8.379447 4.064738 7.115365 7.714310 0.000000 10.286033 2.402436 7.045832 8.261296 2.850661 3.374292 9.719951 2.016706 7.265663 2.548560 8.675459 9.005160 6.171576 6.647277 3.903927 4.885133 5.919175 4.552149 7.826680 2.229643 8.119403 9.083864 1.120176 4.922162 6.619410 4.228597 8.968785 0.000000 2.769849 8.675963 4.274988 3.214338 7.026105 6.613149 4.657556 9.323190 2.209337 6.290323 3.179810 1.009226 2.764776 2.656195 4.952785 4.056499 3.948247 4.937299 3.074780 6.989720 2.110054 3.386194 8.429587 4.553679 4.414245 5.940111 3.656799 8.823064 0.000000 3.322113 9.963655 5.407389 3.764344 8.371556 8.114525 5.521686 10.710391 3.655170 7.469567 2.513572 1.009945 4.006749 3.381602 6.088471 5.387329 4.485166 5.739154 4.167281 8.341339 2.078594 4.459442 9.726266 6.027648 4.566085 6.632906 4.988189 9.986895 1.715012 0.000000 0.4028615 0.1034260 0.0885074 -24.32591 -24.32493 -24.32107 -18.84622 -18.84334 -18.74000 -14.01484 -10.16556 -10.16363 -10.08630 -10.08163 -10.01391 -10.01049 -10.00675 -9.94483 -9.94382 -9.93726 -9.93535 -9.22609 -9.21842 -7.05213 -7.04461 -7.03793 -7.03705 -7.03003 -7.02948 -1.25050 -1.24686 -1.18180 -1.17782 -1.16671 -1.16213 -1.04346 -1.03768 -0.97842 -0.85253 -0.84725 -0.83256 -0.82263 -0.75987 -0.73989 -0.71113 -0.69745 -0.64536 -0.63426 -0.61104 -0.60605 -0.57209 -0.56592 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2.188441 8.358335 8.759239 1.099532 4.738830 7.009567 4.673621 8.581075 0.000000 2.722578 9.171512 4.223652 3.063109 6.999902 6.726006 4.527289 9.311046 2.097562 6.475672 3.241579 1.019478 2.760498 2.689570 5.093145 4.117404 4.068314 5.097084 2.886258 7.047863 2.109798 3.336566 8.564498 4.603698 4.517217 6.122321 3.839071 8.976575 0.000000 3.831274 10.315307 5.747191 4.109567 8.453457 8.173246 5.840606 10.741378 3.765929 7.619569 2.522476 1.019712 4.076159 3.405909 6.189113 5.476317 4.524125 5.815448 4.404805 8.395751 2.053405 4.844382 9.859624 6.141604 4.553566 6.704133 5.479200 10.193292 1.764300 0.000000 0.3511943 0.1053132 0.0866853 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= 244 244 244 244 245 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 12880 NPrTT= 66205 LenC2= 10205 LenP2D= 31653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.66D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 242 242 243 243 243 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2220.98462418948 -2220.26778713883 0.716837050656 -2220.98706112495 -0.719273986118 -2221.30042615581 -0.313365030859 -2221.33504319421 -0.034617038405 -2221.36306665600 -0.028023461784 -2221.36412743453 -0.001060778533 -2221.36446926653 -0.000341832001 -2221.36451991793 -0.000050651399 -2221.36470291495 -0.000182997019 -2221.36469750121 0.000005413740 -2221.36470502233 -0.000007521122 -2221.36470496567 0.000000056657 -2221.36470520255 -0.000000236874 -2221.36470521521 -0.000000012660 -2221.36470521570 -0.000000000497 -2221.36470521573 -0.000000000026 -2221.36470521574 -0.000000000008 -2221.36470522 18 2.215247202180e+03 -1.008387871284e+04 3.232868528173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224530 IEndB= 224530 NGot= 402653184 MDV= 402513155 LenX= 402513155 LenY= 402445114 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.40551200e-01 -3.27217543e-01 -8.84880237e-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 29 30 17 17 9 9 9 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.031520012 0.015121909 -0.016058088 -0.015648709 0.025444970 -0.024964537 -0.044069104 -0.050058559 0.026767312 0.041963351 0.030836993 0.050431974 0.010114257 -0.054127632 0.048875223 0.007604071 -0.023938490 -0.069291722 0.013470722 -0.039678026 0.029437565 -0.024785100 -0.045782160 0.000122184 0.005344278 -0.005109624 -0.029177559 -0.022952551 0.012149086 0.007710501 0.013464612 0.050647468 0.044912335 -0.007148680 -0.003194191 0.001222341 -0.003762222 0.000612205 -0.000986739 -0.001048482 0.005960257 0.001051650 0.001014842 0.011480554 0.003034105 -0.000207671 -0.003658900 -0.000868160 0.005587408 0.010606890 0.003460976 -0.000103383 -0.000373086 0.000254329 -0.002466866 0.013647345 -0.056019481 -0.009059023 0.059886631 0.020292705 0.002791035 -0.039192764 -0.044462413 -0.033837415 0.007703082 -0.020155191 0.022826885 0.018863043 0.027997135 -0.001332825 -0.001508088 0.000074914 0.000939605 -0.002969671 -0.000473293 -0.001817103 -0.000501709 -0.000358199 0.001867316 0.009401635 0.009606672 0.007973644 -0.002757934 -0.010687023 -0.005482843 -0.006660742 -0.004533711 0.007239938 0.007149508 0.002784196 0.069291722 0.023858145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2221.41775079010 -2221.41782464108 -0.000073850984 -2221.41782479414 -0.000000153061 -2221.41782528915 -0.000000495011 -2221.41782546147 -0.000000172312 -2221.41782548575 -0.000000024285 -2221.41782548738 -0.000000001629 -2221.41782548781 -0.000000000429 -2221.41782548789 -0.000000000081 -2221.41782549 9 2.213316961967e+03 -9.975327340017e+03 3.179856982114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224530 IEndB= 224530 NGot= 402653184 MDV= 402513155 LenX= 402513155 LenY= 402445114 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.751279 -100.738614 -24.326468 -24.324972 -24.324224 -24.323782 -24.319928 -24.315445 -18.872490 -18.870085 -18.746700 -14.032061 -10.171748 -10.166609 -10.095135 -10.086115 -10.026367 -10.024604 -10.024042 -9.962448 -9.958677 -9.950151 -9.947197 -9.230053 -9.217338 -7.056406 -7.043955 -7.042188 -7.041282 -7.029169 -7.028600 -1.194540 -1.189435 -1.154162 -1.144652 -1.131266 -1.125750 -1.050639 -1.047787 -0.960739 -0.844567 -0.839665 -0.832441 -0.821547 -0.763913 -0.745135 -0.718060 -0.706847 -0.646911 -0.638731 -0.602336 -0.597782 -0.571218 -0.568461 -0.551726 -0.541166 -0.537090 -0.532022 -0.529068 -0.512916 -0.500731 -0.495532 -0.479213 -0.471070 -0.469519 -0.460225 -0.436398 -0.429947 -0.423723 -0.415078 -0.408825 -0.399239 -0.394838 -0.393564 -0.388484 -0.381434 -0.379856 -0.377642 -0.376339 -0.370167 -0.363350 -0.362272 -0.360302 -0.354686 -0.351584 -0.349332 -0.334473 -0.326460 -0.317719 -0.310866 -0.304189 -0.298644 -0.271264 -0.257563 -0.240692 -0.221909 -0.102673 -0.090781 -0.084740 -0.076816 -0.043589 -0.034441 -0.014070 0.007145 0.018729 0.019207 0.027287 0.036694 0.062240 0.068069 0.074717 0.094814 0.102041 0.105979 0.114918 0.116046 0.122325 0.128286 0.140119 0.148079 0.158931 0.167351 0.191102 0.202411 0.206791 0.220107 0.239195 0.246359 0.252786 0.257541 0.261231 0.269498 0.271825 0.278152 0.283476 0.291487 0.293081 0.300933 0.311101 0.317110 0.327350 0.331832 0.338596 0.342822 0.355095 0.362169 0.367609 0.378169 0.392042 0.402512 0.415944 0.420959 0.422985 0.445812 0.448807 0.457897 0.485087 0.505818 0.523777 0.537420 0.552420 0.569853 0.575217 0.577925 0.605615 0.614753 0.620180 0.637078 0.641426 0.653300 0.670269 0.681229 0.691244 0.702744 0.717510 0.733686 0.736933 0.757949 0.763371 0.780578 0.799839 0.805319 0.813263 0.835051 0.852543 0.856596 0.858269 0.867196 0.878398 0.886534 0.896018 0.910315 0.922860 0.947706 0.949289 0.959746 0.965657 0.977459 0.990179 0.998319 1.007952 1.022569 1.024675 1.041808 1.044719 1.050917 1.069570 1.087498 1.096584 1.108045 1.130528 1.171547 1.202079 1.205897 1.224198 1.231576 1.252735 1.331861 1.346620 1.431121 1.671718 1.689231 1.717688 1.786589 1.810737 1.835714 1.839766 2.052931 2.119114 5.847465 5.854326 5.863986 5.866309 5.875174 5.893983 8.621920 8.627485 22.218323 22.252905 22.266427 22.426639 22.443594 22.474876 22.523586 22.550195 22.636213 22.673416 22.743020 31.456001 41.481300 41.508520 41.547286 52.888787 52.891812 52.904319 52.907765 52.990149 53.014607 217.498275 217.505001 137.016953 137.016975 37.166864 37.166664 37.167910 37.166723 37.166987 37.168044 29.115279 29.113992 29.117677 22.045101 15.964653 15.964193 15.959327 15.959131 15.957588 15.955870 15.956845 15.953343 15.952332 15.953735 15.954037 21.398149 21.398197 20.478613 20.478318 20.497280 20.498557 20.497924 20.498503 3.266689 3.261154 3.659009 3.657538 3.877284 3.879230 2.804875 2.781154 2.473046 1.983128 2.155020 2.453651 2.423525 2.199934 2.058125 2.112319 2.172383 2.069323 2.115032 2.433615 2.275758 2.009465 1.781144 1.961957 2.172666 2.324969 2.158561 2.175566 1.572149 2.261147 2.284947 1.789236 1.523047 2.424611 2.387740 1.898267 1.682484 2.362168 2.613162 2.845146 2.041334 2.838596 2.635591 2.637487 2.867488 3.113759 2.737587 2.146196 2.885035 2.952785 2.750634 2.813426 3.027640 2.963368 2.354444 2.122593 2.352499 2.561035 2.422904 2.530911 2.423653 1.351202 1.667063 2.038648 2.376614 1.887866 2.948406 1.756390 2.725505 3.041033 3.109956 2.105715 3.064483 3.208451 3.588478 3.025776 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-0.02289 -0.15414 0.20811 1.17447 0.81398 0.77825 0.29975 0.73091 0.95143 0.84450 -0.04284 -0.14244 0.18730 1.17427 0.81400 0.74957 0.54952 0.89213 0.95663 0.80736 0.00955 0.20592 0.23720 1.17440 0.81398 0.75691 0.57684 0.90725 0.96061 0.73724 0.01825 0.16960 0.20388 1.17433 0.81407 0.74996 0.58295 0.94607 0.90354 0.78459 0.12804 0.08972 0.22562 1.17483 0.81392 0.81269 0.28185 0.77638 0.80477 0.74136 0.03568 0.08018 0.07859 1.17481 0.81390 0.81388 0.27927 0.90790 0.72270 0.69756 0.01066 0.09909 0.07809 1.17453 0.81401 0.78968 0.23777 0.87636 0.84621 0.76385 0.13886 0.07313 0.14020 1.17462 0.81392 0.75896 0.72844 0.81269 0.79794 0.85151 0.09217 0.10708 0.13740 1.17461 0.81390 0.75249 0.77110 0.84050 0.67636 0.94900 0.08784 0.06417 0.18827 0.50500 0.18482 0.50433 0.19675 0.50872 0.21790 0.50413 0.19601 0.50400 0.19963 0.48272 0.15594 0.48723 0.17361 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 29 30 Cl Cl F F F F F F O O O N C C C C C C C C C C C H H H H H H H 0.029338 0.045731 -0.160411 -0.134205 -0.167544 -0.148263 -0.128308 -0.136726 -0.319970 -0.250142 -0.273356 -0.629561 0.335004 0.114225 0.404696 -0.396142 -0.318978 -0.398899 0.399752 0.402132 0.145414 -0.274737 -0.318228 0.310171 0.298916 0.273381 0.299856 0.296362 0.361337 0.339153 0.00000 -2.19174590e-01 -1.52631207e-01 -5.40910954e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5571 -0.3879 -1.3749 1.5333 -144.9978 -155.7863 -145.0225 -12.4437 -19.2034 2.5886 3.6044 -7.1841 3.5797 -12.4437 -19.2034 2.5886 52.8717 -91.7805 87.4764 -44.1918 15.1262 35.0694 1.6977 -19.7321 6.9718 2.2286 -9807.9055 -3127.9457 -561.1520 301.7317 -418.4161 12.9873 2.0500 -69.2155 -26.7285 -2336.5215 -1709.8630 -569.0574 -67.7319 -97.3395 83.4750 0 -2221.4178255 8.158E-9 1.09E-5 2.6797864,-5.3412021,2.6614157,-9.2515875,-14.2772232,1.9245741 C01 [X(C11H7Cl2F6N1O3)] -0.2191746 -0.1526312 -0.540911 @ -0.000005766 -0.000005547 -0.000004137 0.000002690 0.000008444 0.000005330 0.000013880 0.000006423 -0.000012152 0.000000561 -0.000000631 0.000000842 0.000014393 -0.000031006 0.000019441 0.000002009 0.000000049 -0.000010219 -0.000006773 0.000002585 -0.000014991 0.000001817 0.000022246 0.000003860 -0.000004688 0.000006889 -0.000015557 0.000003972 -0.000017361 0.000000569 0.000001466 -0.000006903 0.000005087 -0.000000165 -0.000004969 0.000000661 0.000011309 -0.000003261 -0.000000859 -0.000004043 -0.000004182 -0.000002625 -0.000009517 0.000006529 0.000002041 -0.000005639 0.000003870 0.000005598 0.000004727 -0.000000852 0.000004572 0.000005075 0.000002572 0.000004624 -0.000020850 -0.000023842 0.000016709 -0.000010045 0.000059022 -0.000010199 0.000005080 0.000007817 0.000006633 0.000012682 -0.000013646 -0.000004968 -0.000014729 -0.000020353 -0.000005342 -0.000004122 0.000002418 -0.000002734 0.000003401 -0.000001353 0.000006570 0.000002567 0.000000558 0.000005766 -0.000005775 0.000003250 -0.000007405 0.000003633 0.000007193 0.000001339 0.000000016 -0.000002077 0.000000016 0.000002833 -0.000003883 0.000001528 379.01901919999983 AuxInfo=1/0/N:18,17,16,15,14,13,21,23,22,20,19,2,1,8,7,5,6,3,4,12,11,10,9/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,21.1/rA:30ClClFFFFFFOOO1NC3C3C3C3C3C3CCC3CCHHHHHHH/rB:;;;;;;;;;;;s9;s13;s10;s13s15;s14;s15s17;s3s4s9;s5s6s10;s11s12s14;s1s7s19;s2s8s20;s16;s17;s18;s22;s23;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000292350 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H7Cl2F6NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.01901919999983 0 1 AuxInfo=1/0/N:18,17,16,15,14,13,21,23,22,20,19,2,1,8,7,5,6,3,4,12,11,10,9/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,21.1/rA:30ClClFFFFFFOOO1NC3C3C3C3C3C3CCC3CCHHHHHHH/rB:;;;;;;;;;;;s9;s13;s10;s13s15;s14;s15s17;s3s4s9;s5s6s10;s11s12s14;s1s7s19;s2s8s20;s16;s17;s18;s22;s23;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10442.inp" -scrdir="/scratch/" chk=000292350-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 000292350 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 35 35 19 19 19 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 3 3 1 1 1 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000177 0.000043 0.091327 0.031350 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.464116e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2360.7356493930 260 604 260 96 96 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 30 30 30 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 0 0 379.01901919999983 AuxInfo=1/0/N:18,17,16,15,14,13,21,23,22,20,19,2,1,8,7,5,6,3,4,12,11,10,9/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,21.1/rA:30ClClFFFFFFOOO1NC3C3C3C3C3C3CCC3CCHHHHHHH/rB:;;;;;;;;;;;s9;s13;s10;s13s15;s14;s15s17;s3s4s9;s5s6s10;s11s12s14;s1s7s19;s2s8s20;s16;s17;s18;s22;s23;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.694002 0.000000 4.079670 7.713733 0.000000 3.230019 9.086843 2.268147 0.000000 7.758089 4.079240 4.077915 5.895217 0.000000 7.804225 3.174926 5.025813 6.648901 2.274014 0.000000 2.680598 10.361086 2.766529 2.819961 6.723079 7.460520 0.000000 10.184775 2.681797 6.743312 8.598162 2.749651 2.838083 9.271374 0.000000 3.102396 7.687943 2.350818 2.338914 5.027624 5.007314 3.626002 7.437016 0.000000 8.022944 3.111364 4.951454 6.059528 2.343326 2.343277 7.659019 3.611314 4.942398 0.000000 5.799331 9.032727 6.092945 4.663439 7.787394 7.570098 7.143138 9.893766 4.336293 6.400870 0.000000 3.574849 9.351978 4.888915 3.468919 7.440842 7.168704 5.335072 9.724081 2.827771 6.635978 2.314754 0.000000 4.483244 6.606956 2.902838 2.966298 4.388927 4.315903 4.862754 6.707404 1.455299 3.755905 3.743670 3.060907 0.000000 5.040922 7.054496 4.130988 3.512972 5.437605 5.242745 5.829277 7.600676 2.485294 4.265462 2.417493 2.484870 1.415363 0.000000 6.820350 4.377253 4.170282 4.907189 3.028376 2.917296 6.741551 4.867639 3.720488 1.432996 5.037179 5.209658 2.407306 2.836165 0.000000 5.519871 5.352470 2.928847 3.832460 3.033935 3.040463 5.404858 5.304493 2.437316 2.505994 4.896655 4.459515 1.408463 2.484892 1.407018 0.000000 6.458425 6.295977 5.063997 4.666632 5.378340 5.125605 7.081211 7.243617 3.756863 3.683995 2.775147 3.720697 2.411493 1.420912 2.418191 2.823520 0.000000 7.239462 4.958960 5.101697 5.270354 4.360182 4.129696 7.489960 5.981408 4.254361 2.386765 4.175328 4.935610 2.800580 2.472231 1.407853 2.459717 1.403138 0.000000 2.820126 8.393618 1.438689 1.422038 5.160781 5.669305 2.410212 7.769355 1.399456 5.545124 5.128128 3.609731 2.462315 3.475517 4.461302 3.152909 4.691139 5.108107 0.000000 8.220656 2.804423 4.946346 6.500738 1.446247 1.427155 7.614829 2.408306 5.276103 1.388293 7.489545 7.382896 4.374125 5.198037 2.471492 2.976861 4.870978 3.677831 5.758863 0.000000 4.718331 8.501754 4.977562 3.703638 6.909107 6.679724 6.034636 9.110150 3.084654 5.774742 1.270282 1.375179 2.642190 1.520346 4.350319 3.926470 2.484520 3.807900 3.959484 6.711863 0.000000 1.860026 9.511683 2.397555 2.463120 6.198497 6.563887 1.416282 8.684547 2.401434 6.847344 6.173385 4.242707 3.777837 4.758847 5.825930 4.446951 6.067192 6.531398 1.546634 6.869773 4.982861 0.000000 9.755737 1.851981 6.360987 7.952330 2.412879 2.458785 9.037404 1.420271 6.818181 2.384768 8.774198 8.854920 5.872580 6.583117 3.762631 4.488139 6.053558 4.726390 7.262430 1.543989 8.099483 8.363300 0.000000 5.489630 5.376822 2.484037 4.008784 2.440771 2.652198 5.018672 4.818544 2.633687 2.801706 5.866505 5.129523 2.171198 3.462100 2.193092 1.090244 3.913580 3.456843 3.068362 2.741664 4.809903 4.156093 4.270588 0.000000 7.066947 6.970251 6.031442 5.342450 6.402913 6.109926 7.884930 8.155836 4.624381 4.568206 2.346304 3.939366 3.390480 2.145219 3.423668 3.917402 1.094358 2.182797 5.544026 5.828858 2.587273 6.883322 6.902327 5.007231 0.000000 8.325464 4.607844 6.088666 6.280935 4.794889 4.532381 8.542233 6.015355 5.346728 2.562781 4.814290 5.880685 3.893301 3.467396 2.167280 3.440691 2.184993 1.092872 6.175822 3.929180 4.669174 7.613296 4.653519 4.351385 2.546755 0.000000 2.425872 9.198480 2.667298 3.404666 5.963324 6.119479 2.063944 8.257597 2.675672 6.775862 6.788115 4.821644 4.025674 5.159708 5.876351 4.469563 6.411235 6.730224 2.190655 6.610611 5.542737 1.099422 8.074511 3.988382 7.299995 7.800170 0.000000 10.194932 2.425692 6.598081 8.088503 2.705839 3.404060 9.326722 2.064785 7.239140 2.637904 8.946285 9.201592 6.225288 6.849741 4.036473 4.873062 6.221987 4.865463 7.564885 2.188440 8.358335 8.759239 1.099532 4.738830 7.009566 4.673621 8.581075 0.000000 2.722578 9.171512 4.223652 3.063109 6.999902 6.726006 4.527288 9.311045 2.097561 6.475672 3.241580 1.019479 2.760498 2.689570 5.093146 4.117405 4.068314 5.097084 2.886258 7.047863 2.109798 3.336566 8.564497 4.603698 4.517217 6.122321 3.839071 8.976575 0.000000 3.831274 10.315307 5.747191 4.109567 8.453457 8.173246 5.840606 10.741377 3.765928 7.619569 2.522476 1.019712 4.076159 3.405908 6.189113 5.476318 4.524125 5.815447 4.404805 8.395752 2.053404 4.844383 9.859623 6.141603 4.553566 6.704133 5.479200 10.193292 1.764301 0.000000 C11H7Cl2F6NO3 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 0 0 379.01901919999983 AuxInfo=1/0/N:18,17,16,15,14,13,21,23,22,20,19,2,1,8,7,5,6,3,4,12,11,10,9/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,21.1/rA:30ClClFFFFFFOOO1NC3C3C3C3C3C3CCC3CCHHHHHHH/rB:;;;;;;;;;;;s9;s13;s10;s13s15;s14;s15s17;s3s4s9;s5s6s10;s11s12s14;s1s7s19;s2s8s20;s16;s17;s18;s22;s23;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3511943 0.1053132 0.0866853 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= 12880 NPrTT= 66205 LenC2= 10205 LenP2D= 31653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.66D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 242 243 243 243 243 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2221.01297287404 -2219.57933339449 1.433639479554 -2220.71201924764 -1.132685853157 -2221.36745917192 -0.655439924276 -2221.39444641252 -0.026987240604 -2221.41185284513 -0.017406432603 -2221.41495782298 -0.003104977854 -2221.41723757698 -0.002279753995 -2221.41737968850 -0.000142111521 -2221.41759607591 -0.000216387412 -2221.41761639189 -0.000020315978 -2221.41774432539 -0.000127933503 -2221.41774470956 -0.000000384167 -2221.41774515263 -0.000000443075 -2221.41774565768 -0.000000505046 -2221.41774570612 -0.000000048440 -2221.41774571289 -0.000000006770 -2221.41774571327 -0.000000000377 -2221.41774571328 -0.000000000016 -2221.41774571331 -0.000000000028 -2221.41774571 20 2.213317238099e+03 -9.975328237508e+03 3.179857604302e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224950 IEndB= 224950 NGot= 402653184 MDV= 402512735 LenX= 402512735 LenY= 402444694 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.69D-14 1.08D-09 XBig12= 3.20D+02 1.05D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.69D-14 1.08D-09 XBig12= 1.31D+02 2.29D+00. 90 vectors produced by pass 2 Test12= 1.69D-14 1.08D-09 XBig12= 8.19D-01 8.61D-02. 90 vectors produced by pass 3 Test12= 1.69D-14 1.08D-09 XBig12= 1.06D-03 4.61D-03. 87 vectors produced by pass 4 Test12= 1.69D-14 1.08D-09 XBig12= 3.87D-07 4.14D-05. 24 vectors produced by pass 5 Test12= 1.69D-14 1.08D-09 XBig12= 3.77D-11 5.30D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.08D-09 XBig12= 7.69D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 474 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.652 -9.129 172.794 -12.133 -0.873 94.956 333.702 -17.737 347.838 -30.230 -9.411 171.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3180.500S 2018-04-10T04:15:21.000+02:00 -100.75127 -100.73860 -24.32647 -24.32497 -24.32422 -24.32378 -24.31993 -24.31545 -18.87249 -18.87010 -18.74670 -14.03206 -10.17175 -10.16661 -10.09513 -10.08612 -10.02636 -10.02461 -10.02403 -9.96244 -9.95866 -9.95014 -9.94719 -9.23004 -9.21732 -7.05640 -7.04394 -7.04218 -7.04127 -7.02915 -7.02858 -1.19454 -1.18944 -1.15416 -1.14465 -1.13126 -1.12575 -1.05065 -1.04778 -0.96074 -0.84456 -0.83966 -0.83244 -0.82154 -0.76391 -0.74513 -0.71806 -0.70685 -0.64691 -0.63873 -0.60233 -0.59778 -0.57122 -0.56846 -0.55173 -0.54117 -0.53709 -0.53202 -0.52907 -0.51291 -0.50073 -0.49553 -0.47921 -0.47106 -0.46951 -0.46022 -0.43640 -0.42995 -0.42372 -0.41508 -0.40883 -0.39924 -0.39484 -0.39356 -0.38848 -0.38143 -0.37986 -0.37764 -0.37634 -0.37017 -0.36335 -0.36227 -0.36030 -0.35469 -0.35158 -0.34933 -0.33447 -0.32646 -0.31772 -0.31086 -0.30417 -0.29863 -0.27126 -0.25757 -0.24069 -0.22191 -0.10267 -0.09077 -0.08473 -0.07681 -0.04358 -0.03444 -0.01407 0.00715 0.01873 0.01921 0.02728 0.03671 0.06224 0.06807 0.07472 0.09480 0.10204 0.10599 0.11492 0.11604 0.12234 0.12829 0.14012 0.14809 0.15894 0.16736 0.19112 0.20240 0.20678 0.22011 0.23917 0.24634 0.25279 0.25754 0.26126 0.26951 0.27183 0.27815 0.28346 0.29151 0.29309 0.30095 0.31112 0.31711 0.32737 0.33183 0.33862 0.34285 0.35509 0.36218 0.36762 0.37826 0.39205 0.40253 0.41596 0.42097 0.42297 0.44581 0.44883 0.45789 0.48508 0.50581 0.52375 0.53744 0.55240 0.56987 0.57522 0.57794 0.60564 0.61478 0.62020 0.63707 0.64143 0.65330 0.67028 0.68123 0.69128 0.70274 0.71750 0.73367 0.73695 0.75796 0.76338 0.78060 0.79984 0.80532 0.81327 0.83506 0.85254 0.85660 0.85827 0.86720 0.87839 0.88654 0.89602 0.91031 0.92288 0.94771 0.94931 0.95976 0.96564 0.97748 0.99018 0.99831 1.00795 1.02256 1.02466 1.04181 1.04470 1.05092 1.06958 1.08751 1.09659 1.10804 1.13055 1.17152 1.20209 1.20587 1.22423 1.23157 1.25274 1.33187 1.34661 1.43111 1.67172 1.68923 1.71770 1.78656 1.81072 1.83571 1.83976 2.05290 2.11912 5.84749 5.85434 5.86399 5.86629 5.87519 5.89398 8.62192 8.62748 22.21833 22.25291 22.26643 22.42665 22.44359 22.47488 22.52359 22.55020 22.63622 22.67342 22.74303 31.45600 41.48130 41.50851 41.54729 52.88879 52.89181 52.90431 52.90777 52.99015 53.01460 217.49829 217.50501 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 29 30 Cl Cl F F F F F F O O O N C C C C C C C C C C C H H H H H H H 0.029371 0.045728 -0.160358 -0.134158 -0.167563 -0.148271 -0.128326 -0.136728 -0.319831 -0.250206 -0.273363 -0.629534 0.334522 0.114189 0.405123 -0.395950 -0.318949 -0.398862 0.399523 0.402123 0.145410 -0.274758 -0.318210 0.310109 0.298921 0.273362 0.299843 0.296357 0.361338 0.339147 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl F F F F F F O O O N C C C C C C C C C C C 0.029371 0.045728 -0.160358 -0.134158 -0.167563 -0.148271 -0.128326 -0.136728 -0.319831 -0.250206 -0.273363 0.070951 0.334522 0.114189 0.405123 -0.085840 -0.020028 -0.125500 0.399523 0.402123 0.145410 0.025085 -0.021853 0.00000 2.18459800e-01 -1.76228774e-01 5.34045276e-01 2.08651751e+02 -9.12879327e+00 1.72794279e+02 -1.21325066e+01 -8.72509381e-01 9.49561612e+01 -6.8705 -5.7845 -0.0022 -0.0008 0.0013 3.8401 10.3525 17.5227 32.4809 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 8.4348 17.3769 32.4659 38.5226 53.4937 55.7660 58.1655 75.1462 90.0917 101.8405 118.9827 159.3982 184.0763 208.5452 210.2303 227.9482 250.2375 270.7728 280.6547 287.4674 297.7324 317.1396 353.2848 359.2052 373.2553 420.1053 442.1019 453.4196 466.7889 472.5668 495.9376 544.3917 556.1989 578.1598 588.9639 605.5763 633.1092 672.1060 684.2539 691.8736 703.7206 713.9124 729.5846 743.4220 761.8465 781.6223 797.4755 863.2042 879.4614 915.7276 931.7943 955.6201 996.1855 998.6146 1002.2494 1052.4939 1055.9191 1074.6577 1082.5047 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