Gaussian 09 GINC-KIMIK2075 CBGUSER 000256211 EM64L-G09RevD.01 24-Feb-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 184.12120639999995 0 1 AuxInfo=1/0/N:14,12,13,7,8,9,10,4,5,11,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:29FFNCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s6;s1s4;s2s5;;s7s11;s8s11;s11;s4;s4;s5;s5;s7;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19676.inp" -scrdir="/scratch/" chk=000256211.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 000256211 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 19 19 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 9 10 4 5 6 9 15 16 10 17 18 7 8 12 19 13 20 21 22 23 24 12 13 14 25 26 27 28 29 1.3737 1.3734 1.4892 1.4832 1.4236 1.5381 1.1141 1.1146 1.5371 1.117 1.1166 1.4139 1.4146 1.3932 1.0866 1.3928 1.0867 1.1086 1.1055 1.1079 1.1064 1.4027 1.403 1.4944 1.0896 1.0896 1.0977 1.0977 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 4 4 5 3 3 3 9 9 15 3 3 3 10 10 17 3 3 7 6 6 12 6 6 13 1 1 1 4 4 21 2 2 2 5 5 23 12 12 13 7 7 11 8 8 11 11 11 11 27 27 28 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 6 6 9 15 16 15 16 16 10 17 18 17 18 18 7 8 8 12 19 19 13 20 20 4 21 22 21 22 22 5 23 24 23 24 24 13 14 14 11 25 25 11 26 26 27 28 29 28 29 29 114.3675 118.5392 118.5488 109.2559 111.7216 110.9202 109.7709 110.1075 105.0016 114.9845 107.9526 108.1725 109.1873 110.8768 105.1758 120.7586 120.5116 118.5199 120.386 120.7468 118.8658 120.3849 120.6813 118.9228 109.3733 106.5944 106.4908 112.3452 111.7599 109.9753 109.9675 106.6336 106.4001 112.5464 111.5721 109.4223 118.6989 120.644 120.6515 121.0077 119.2333 119.759 121.0014 119.2487 119.7499 112.235 112.2134 110.7054 106.8906 107.2516 107.259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 8 8 3 3 7 7 6 6 19 19 6 6 20 20 13 13 14 14 12 12 14 14 12 12 12 13 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 9 15 16 9 15 16 10 17 18 10 17 18 7 8 7 8 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 12 19 12 19 13 20 13 20 11 25 11 25 11 26 11 26 7 25 7 25 8 26 8 26 27 28 29 27 28 29 115.5796 -122.7615 -5.9804 -96.905 24.7538 141.5349 82.0492 -155.8017 -42.4745 -65.4628 56.6863 170.0135 18.2009 -167.141 164.3558 -20.9861 -91.8243 26.3303 150.5081 145.3455 -96.4999 27.6779 30.2261 148.3807 -87.4415 -85.799 32.9258 156.3824 152.7205 -88.5547 34.9019 37.2925 156.0172 -80.5262 174.7478 -4.813 -0.0147 -179.5755 -174.6914 4.0868 0.0845 178.8627 0.1576 -179.8038 179.7265 -0.2348 -0.2987 179.6598 -179.0982 0.8603 -0.3625 179.5987 -179.507 0.4542 0.4332 -179.5251 179.5776 -0.3807 -150.9657 -30.5686 89.2303 29.9065 150.3037 -89.8974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6052 LenP2D= 20418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.90D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00300 0.00384 0.00585 0.00675 0.00824 0.01547 0.01815 0.01902 0.01957 0.02053 0.02072 0.02091 0.02121 0.02126 0.02190 0.04034 0.04070 0.05254 0.05329 0.05399 0.05439 0.05826 0.05868 0.07163 0.07196 0.09453 0.09591 0.12929 0.13083 0.15111 0.15917 0.15998 0.16000 0.16000 0.16003 0.16023 0.16050 0.16126 0.16150 0.16431 0.20485 0.21817 0.22002 0.22095 0.22695 0.23027 0.23776 0.24970 0.24995 0.26302 0.28834 0.29081 0.31211 0.31780 0.32191 0.32348 0.32465 0.32781 0.32885 0.33012 0.33070 0.33353 0.33542 0.33741 0.33936 0.34020 0.34862 0.34872 0.35056 0.35386 0.38848 0.39244 0.41288 0.42731 0.44665 0.45481 0.45616 0.46950 0.48424 0.50297 RFO step: Lambda=-2.40519298D-07. 1 2 3 0.00212454 0.00000229 0.00000000 0.00000155 0.00000062 0.00000062 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 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 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.78148 2.78150 2.77450 2.77479 2.66426 2.89618 2.09264 2.08580 2.89612 2.09245 2.08595 2.70258 2.70266 2.66293 2.06765 2.66303 2.06753 2.08542 2.09058 2.08536 2.09064 2.67785 2.67776 2.87084 2.07421 2.07414 2.08793 2.08795 2.09405 2.04186 2.12076 2.12055 1.98727 1.92724 1.89331 1.90207 1.89591 1.85300 1.98683 1.92701 1.89384 1.90280 1.89551 1.85281 2.12183 2.12199 2.03936 2.11347 2.10740 2.06232 2.11333 2.10754 2.06226 1.89176 1.85833 1.85938 1.96309 1.94702 1.93838 1.89147 1.85820 1.85932 1.96336 1.94719 1.93838 2.03723 2.12313 2.12266 2.13140 2.06997 2.08180 2.13152 2.07024 2.08139 1.94533 1.94656 1.94656 1.88097 1.87013 1.87034 1.63761 -2.49934 -0.47546 -1.49839 0.64784 2.67172 1.64187 -2.49461 -0.47079 -1.50531 0.64139 2.66521 0.07397 -3.06344 -3.06178 0.08399 -1.19641 0.85347 3.04496 2.92685 -1.30646 0.88503 0.91521 2.96509 -1.12661 -1.19839 0.85131 3.04313 2.92492 -1.30857 0.88326 0.91334 2.96303 -1.12833 -3.13577 0.00602 0.00183 -3.13957 -3.13865 0.01477 0.00693 -3.12284 -0.01146 3.13778 3.12994 -0.00400 -0.00658 -3.13921 3.12348 -0.00914 0.01167 -3.13762 -3.11095 0.02295 -0.00272 3.12985 3.11990 -0.03072 -2.65008 -0.54685 1.54367 0.51141 2.61464 -1.57801 0.00006 0.00007 0.00004 -0.00001 0.00007 0.00006 -0.00003 0.00002 0.00004 0.00005 -0.00002 0.00003 -0.00005 -0.00004 -0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00007 -0.00010 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00006 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00012 -0.00009 -0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00008 -0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 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 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00005 -0.00009 -0.00004 -0.00013 0.00002 -0.00001 -0.00001 -0.00008 0.00006 0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00006 0.00006 0.00006 -0.00006 -0.00005 -0.00017 0.00016 -0.00001 -0.00012 0.00007 -0.00008 0.00000 0.00016 0.00006 -0.00001 -0.00005 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00003 -0.00008 0.00002 0.00001 -0.00007 0.00008 -0.00004 0.00000 -0.00004 0.00002 0.00002 0.00004 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00004 -0.00004 -0.00001 0.00006 0.00002 0.00002 0.00079 0.00081 0.00101 0.00031 0.00034 0.00053 -0.00007 -0.00028 -0.00011 0.00041 0.00019 0.00037 0.00091 0.00066 0.00042 0.00016 0.00049 0.00041 0.00049 0.00040 0.00033 0.00040 0.00033 0.00026 0.00033 0.00048 0.00046 0.00055 0.00071 0.00069 0.00078 0.00056 0.00054 0.00063 -0.00015 0.00003 0.00009 0.00027 0.00016 0.00009 -0.00008 -0.00015 -0.00002 0.00001 -0.00020 -0.00017 0.00000 -0.00001 0.00007 0.00006 -0.00006 -0.00009 0.00002 -0.00001 0.00007 0.00008 -0.00001 0.00000 -0.00024 -0.00022 -0.00023 -0.00016 -0.00014 -0.00016 0.00012 0.00012 0.00020 0.00011 0.00013 0.00026 -0.00005 0.00004 0.00037 0.00002 -0.00010 0.00009 -0.00002 -0.00008 -0.00002 -0.00004 0.00004 -0.00003 -0.00002 -0.00001 -0.00004 0.00001 -0.00004 0.00005 0.00001 0.00001 -0.00005 -0.00002 -0.00003 0.00024 -0.00001 -0.00022 0.00029 -0.00036 0.00030 -0.00018 -0.00015 0.00009 0.00044 -0.00033 -0.00009 -0.00026 -0.00011 0.00036 0.00014 0.00002 -0.00016 0.00009 0.00002 -0.00012 0.00009 0.00002 -0.00011 0.00002 -0.00021 -0.00026 0.00074 -0.00040 0.00006 0.00017 -0.00001 -0.00019 0.00021 -0.00019 0.00000 -0.00006 0.00002 0.00004 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00011 -0.00006 -0.00009 0.00013 0.00010 0.00005 0.00101 0.00071 0.00080 -0.00102 -0.00133 -0.00124 -0.00357 -0.00385 -0.00366 -0.00153 -0.00182 -0.00162 0.00265 0.00238 0.00052 0.00025 -0.00152 -0.00132 -0.00098 -0.00112 -0.00092 -0.00058 -0.00104 -0.00085 -0.00051 -0.00019 0.00003 0.00005 0.00013 0.00036 0.00038 -0.00009 0.00013 0.00015 -0.00011 0.00029 0.00015 0.00055 0.00018 0.00025 -0.00008 -0.00002 -0.00009 -0.00005 -0.00048 -0.00044 -0.00006 0.00010 -0.00012 0.00004 -0.00005 -0.00009 -0.00008 -0.00011 0.00012 -0.00004 0.00015 -0.00001 -0.00264 -0.00259 -0.00264 -0.00267 -0.00262 -0.00266 0.00015 0.00014 0.00015 0.00002 0.00009 0.00012 -0.00003 0.00002 0.00036 -0.00006 -0.00004 0.00014 0.00000 -0.00009 -0.00003 -0.00005 0.00004 -0.00002 -0.00005 -0.00001 -0.00005 -0.00001 -0.00004 0.00007 0.00002 0.00002 -0.00005 -0.00002 -0.00004 0.00025 0.00003 -0.00028 0.00035 -0.00030 0.00025 -0.00023 -0.00032 0.00025 0.00042 -0.00045 -0.00001 -0.00035 -0.00011 0.00052 0.00020 0.00001 -0.00021 0.00011 0.00006 -0.00017 0.00010 0.00001 -0.00012 0.00005 -0.00028 -0.00025 0.00076 -0.00046 0.00014 0.00012 -0.00001 -0.00023 0.00023 -0.00017 0.00004 -0.00009 0.00004 0.00005 0.00003 -0.00002 0.00000 0.00006 -0.00004 -0.00002 -0.00015 -0.00010 -0.00010 0.00019 0.00012 0.00006 0.00180 0.00153 0.00180 -0.00071 -0.00099 -0.00071 -0.00364 -0.00414 -0.00376 -0.00113 -0.00162 -0.00125 0.00356 0.00304 0.00094 0.00041 -0.00103 -0.00091 -0.00049 -0.00072 -0.00059 -0.00018 -0.00071 -0.00059 -0.00017 0.00029 0.00049 0.00060 0.00085 0.00105 0.00115 0.00047 0.00067 0.00078 -0.00027 0.00032 0.00024 0.00082 0.00035 0.00034 -0.00016 -0.00017 -0.00011 -0.00004 -0.00068 -0.00061 -0.00005 0.00009 -0.00004 0.00010 -0.00010 -0.00017 -0.00006 -0.00013 0.00018 0.00004 0.00014 -0.00001 -0.00288 -0.00281 -0.00287 -0.00283 -0.00276 -0.00282 2.78163 2.78163 2.77465 2.77481 2.66436 2.89630 2.09262 2.08583 2.89648 2.09239 2.08592 2.70272 2.70266 2.66285 2.06761 2.66298 2.06757 2.08540 2.09054 2.08535 2.09059 2.67784 2.67772 2.87090 2.07423 2.07416 2.08788 2.08793 2.09402 2.04212 2.12079 2.12027 1.98762 1.92695 1.89355 1.90183 1.89559 1.85325 1.98725 1.92656 1.89383 1.90245 1.89540 1.85333 2.12203 2.12200 2.03915 2.11358 2.10746 2.06215 2.11343 2.10756 2.06214 1.89181 1.85804 1.85913 1.96384 1.94656 1.93853 1.89160 1.85819 1.85908 1.96359 1.94702 1.93842 2.03714 2.12317 2.12271 2.13142 2.06995 2.08179 2.13157 2.07020 2.08137 1.94518 1.94645 1.94646 1.88116 1.87025 1.87041 1.63941 -2.49781 -0.47366 -1.49910 0.64686 2.67101 1.63823 -2.49875 -0.47456 -1.50644 0.63977 2.66396 0.07753 -3.06041 -3.06084 0.08440 -1.19744 0.85257 3.04447 2.92613 -1.30705 0.88485 0.91449 2.96450 -1.12678 -1.19810 0.85180 3.04373 2.92577 -1.30752 0.88441 0.91381 2.96371 -1.12755 -3.13604 0.00633 0.00207 -3.13874 -3.13831 0.01510 0.00677 -3.12300 -0.01157 3.13774 3.12926 -0.00461 -0.00664 -3.13912 3.12344 -0.00904 0.01157 -3.13780 -3.11100 0.02282 -0.00254 3.12988 3.12004 -0.03072 -2.65296 -0.54967 1.54080 0.50858 2.61188 -1.58084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000027 0.007666 0.002125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.819482e-07 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 9 10 4 5 6 9 15 16 10 17 18 7 8 12 19 13 20 21 22 23 24 12 13 14 25 26 27 28 29 1.4719 1.4719 1.4682 1.4684 1.4099 1.5326 1.1074 1.1038 1.5326 1.1073 1.1038 1.4301 1.4302 1.4092 1.0942 1.4092 1.0941 1.1036 1.1063 1.1035 1.1063 1.4171 1.417 1.5192 1.0976 1.0976 1.1049 1.1049 1.1081 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 4 4 5 3 3 3 9 9 15 3 3 3 10 10 17 3 3 7 6 6 12 6 6 13 1 1 1 4 4 21 2 2 2 5 5 23 12 12 13 7 7 11 8 8 11 11 11 11 27 27 28 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 6 6 9 15 16 15 16 16 10 17 18 17 18 18 7 8 8 12 19 19 13 20 20 4 21 22 21 22 22 5 23 24 23 24 24 13 14 14 11 25 25 11 26 26 27 28 29 28 29 29 116.9902 121.5105 121.4985 113.8622 110.4227 108.4786 108.9804 108.6276 106.1692 113.8372 110.4095 108.5092 109.0222 108.605 106.158 121.5717 121.5811 116.8468 121.0927 120.7453 118.162 121.0847 120.7534 118.1586 108.3901 106.4743 106.5344 112.4766 111.5561 111.0612 108.3734 106.467 106.531 112.492 111.5655 111.0611 116.7245 121.6467 121.6196 122.12 118.6005 119.2781 122.1269 118.6161 119.2551 111.4593 111.5295 111.5296 107.7715 107.1506 107.1627 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 8 8 3 3 7 7 6 6 19 19 6 6 20 20 13 13 14 14 12 12 14 14 12 12 12 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 9 15 16 9 15 16 10 17 18 10 17 18 7 8 7 8 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 12 19 12 19 13 20 13 20 11 25 11 25 11 26 11 26 7 25 7 25 8 26 8 26 27 28 29 27 28 93.828 -143.2015 -27.2418 -85.8517 37.1188 153.0785 94.0721 -142.9309 -26.9744 -86.2481 36.7489 152.7054 4.2382 -175.5224 -175.4271 4.8123 -68.5491 48.9004 174.4633 167.696 -74.8545 50.7084 52.4376 169.8871 -64.55 -68.6627 48.7763 174.3587 167.5856 -74.9754 50.6069 52.3304 169.7693 -64.6483 -179.6664 0.3448 0.105 -179.8838 -179.8316 0.8461 0.397 -178.9253 -0.6568 179.7816 179.3323 -0.2293 -0.3771 -179.8634 178.9623 -0.524 0.6687 -179.7726 -178.2441 1.3147 -0.1561 179.327 178.757 -1.7599 -151.8386 -31.3324 88.446 29.3018 149.808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.12120639999995 AuxInfo=1/0/N:14,12,13,7,8,9,10,4,5,11,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:29FFNCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s6;s1s4;s2s5;;s7s11;s8s11;s11;s4;s4;s5;s5;s7;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.855185 0.000000 3.153834 3.185953 0.000000 2.377926 3.312110 1.489218 0.000000 3.720870 2.385562 1.483247 2.498100 0.000000 4.327161 4.028660 1.423552 2.503987 2.498941 0.000000 4.706909 5.005604 2.466610 2.887316 3.791591 1.413857 0.000000 5.472247 4.495552 2.464185 3.800835 2.888533 1.414552 2.431004 0.000000 1.373734 4.699082 2.468631 1.538056 3.525875 3.357513 3.461447 4.654054 0.000000 4.924134 1.373409 2.547317 3.286983 1.537143 3.157505 4.354994 3.311143 4.641654 0.000000 6.899485 6.440313 4.251727 5.148426 5.144048 2.831027 2.433536 2.433417 5.760652 5.450552 0.000000 6.031429 6.120545 3.737918 4.278639 4.928898 2.435715 1.393197 2.794267 4.773337 5.352250 1.402716 0.000000 6.641190 5.714342 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4.240359 2.708647 4.166029 2.548114 2.179565 3.424831 1.086669 5.061140 2.912213 3.407834 3.880612 2.141223 4.658308 4.552048 4.673678 1.995323 3.579937 4.340022 0.000000 1.996510 5.327933 2.539619 2.211595 3.717788 3.117515 3.156026 4.294881 1.108613 4.996015 5.241194 4.325412 5.208361 6.576686 2.802266 3.076196 4.115598 3.724619 2.751715 4.761093 0.000000 1.992825 5.363334 3.390013 2.201888 4.513020 4.095736 3.859405 5.467892 1.105466 5.472982 6.242711 5.084995 6.383438 7.558026 2.377220 2.736323 5.245797 4.360604 3.023983 5.991290 1.813395 0.000000 5.468337 1.996188 2.691666 3.469600 2.212728 2.805169 3.847233 2.850110 4.916025 1.107885 4.702615 4.667418 3.893466 6.012825 3.583617 3.464421 2.744058 3.107266 4.366156 2.680571 5.198113 5.651984 0.000000 5.729866 1.992099 3.465279 4.324754 2.199443 3.997302 5.279013 3.821014 5.593448 1.106407 6.061312 6.167142 4.986293 7.362772 4.804552 4.031269 2.394173 2.697787 5.789706 3.141317 5.886612 6.481524 1.807416 0.000000 6.560975 6.956646 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4.294634 7.429893 7.504202 2.145934 3.038450 3.043543 1.099871 6.844963 8.078949 6.818227 8.061333 5.100899 5.104817 6.714137 7.839704 6.785328 8.020026 3.146277 3.154358 1.769388 1.769513 0.000000 0.9563563 0.3866939 0.3042273 -9.94156 -9.94142 -9.93681 -9.89893 -9.89667 -9.89650 -9.89614 -9.89596 -9.88271 -1.10345 -1.09595 -0.86790 -0.77562 -0.70769 -0.70325 -0.67478 -0.65872 -0.61448 -0.58271 -0.56164 -0.54713 -0.51486 -0.48170 -0.46542 -0.44794 -0.44078 -0.43324 -0.42817 -0.41375 -0.40997 -0.39405 -0.39169 -0.37975 -0.37474 -0.37132 -0.34882 -0.33843 -0.33214 -0.32346 -0.30946 -0.29895 -0.29423 -0.28763 -0.28149 -0.27553 -0.24152 -0.22546 -0.16479 -0.03461 -0.01655 0.05163 0.06127 0.07608 0.08830 0.08991 0.09960 0.10612 0.11006 0.11541 0.12144 0.12628 0.13223 0.14848 0.15842 0.16162 0.16709 0.17397 0.17896 0.18634 0.19135 0.20319 0.20421 0.22509 0.23452 0.23930 0.24821 0.25224 0.25815 0.27979 0.28623 0.29638 0.31067 0.31823 0.32558 0.32799 0.33538 0.33998 0.34532 0.35792 0.37049 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1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13092 0.86144 1.01743 0.91795 1.18100 1.41671 1.34844 0.37504 0.50229 0.45531 1.13091 0.86144 1.01707 0.91870 1.24598 1.41506 1.28536 0.41033 0.50292 0.42119 1.15922 0.83101 0.81532 0.76323 0.92437 1.03981 1.09287 0.03531 0.23481 0.27381 1.17431 0.81421 0.73368 0.65509 0.92013 0.85779 0.86474 0.21587 0.07557 0.13511 1.17432 0.81422 0.73345 0.65155 0.91615 0.82244 0.89969 0.23640 0.08968 0.14843 1.17439 0.81408 0.76601 0.31376 0.83023 0.88844 0.86125 -0.11058 -0.00911 0.02390 1.17428 0.81406 0.74714 0.51449 0.92893 0.87306 0.85070 0.06658 0.19176 0.21133 1.17428 0.81407 0.74722 0.50911 0.92894 0.87603 0.84834 0.06803 0.19117 0.21052 1.17445 0.81416 0.76635 0.56024 0.73371 0.93188 0.89841 0.06902 0.10136 0.14031 1.17443 0.81420 0.76595 0.55665 0.80190 0.94231 0.82653 0.09610 0.11466 0.09458 1.17434 0.81407 0.75550 0.35548 0.90430 0.86193 0.84137 -0.12247 -0.06862 0.00986 1.17437 0.81399 0.75112 0.54764 0.92706 0.86342 0.83670 0.12173 0.17922 0.20870 1.17437 0.81400 0.75090 0.54838 0.92740 0.86543 0.83439 0.12508 0.19016 0.19894 1.17416 0.81431 0.72465 0.71867 0.88596 0.93220 0.93055 0.15074 0.24797 0.24402 0.51053 0.27271 0.50478 0.22062 0.51048 0.27268 0.50542 0.22654 0.52208 0.25032 0.52237 0.24987 0.51246 0.27009 0.51831 0.30064 0.51343 0.26440 0.51692 0.29071 0.52011 0.24733 0.52019 0.24687 0.51354 0.26347 0.51347 0.26334 0.51099 0.25570 -1.9540 -0.6061 -0.0010 2.0458 -90.0042 -80.4784 -82.9103 -2.0839 -0.6745 10.4415 -5.5399 3.9860 1.5540 -2.0839 -0.6745 10.4415 -69.4456 -9.2622 1.0054 -15.6114 -12.4637 -0.5882 -0.3454 0.0683 -0.7760 13.6456 -3157.9607 -1070.3416 -319.8174 -99.0259 -10.5705 -70.2636 -9.3165 -10.4619 -40.9267 -768.9637 -565.8673 -227.0945 58.5087 -1.1537 -15.5074 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 0 184.12120639999995 AuxInfo=1/0/N:14,12,13,7,8,9,10,4,5,11,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:29FFNCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s6;s1s4;s2s5;;s7s11;s8s11;s11;s4;s4;s5;s5;s7;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.631041 0.000000 3.015757 3.016231 0.000000 2.436940 3.263034 1.468205 0.000000 3.259242 2.436663 1.468356 2.503698 0.000000 4.063470 4.068700 1.409867 2.511397 2.511382 0.000000 4.569683 5.128005 2.478787 2.927620 3.828043 1.430145 0.000000 5.122891 4.573369 2.478934 3.828159 2.928073 1.430184 2.436832 0.000000 1.471896 4.570247 2.514958 1.532593 3.392503 3.338635 3.478656 4.639916 0.000000 4.567969 1.471905 2.514698 3.394410 1.532559 3.341649 4.642416 3.480823 4.607263 0.000000 6.654681 6.663725 4.311170 5.230425 5.230497 2.901303 2.473303 2.473391 5.794541 5.800028 0.000000 5.865440 6.304641 3.766287 4.336145 4.982824 2.472361 1.409164 2.804610 4.799680 5.690617 1.417055 0.000000 6.298382 5.870591 3.766379 4.982790 4.336586 2.472341 2.804497 1.409215 5.687309 4.802760 1.417010 2.412872 0.000000 8.087466 8.113588 5.830099 6.715539 6.714592 4.420259 3.868348 3.868282 7.207871 7.224915 1.519181 2.564172 2.563796 0.000000 3.385481 3.710216 2.125226 1.107380 3.364382 2.692261 2.649366 4.071058 2.163126 3.995261 5.037401 3.979766 5.031434 6.452182 0.000000 2.604584 2.596244 2.097899 1.103760 2.558262 3.363345 3.948111 4.535964 2.155872 3.126274 6.167689 5.344621 5.789229 7.667038 1.767860 0.000000 3.703187 3.385354 2.125114 3.363002 1.107278 2.690121 4.069212 2.648775 3.990872 2.163563 5.034454 5.029549 3.978848 6.441185 4.217940 3.589347 0.000000 2.592496 2.603065 2.098480 2.557756 1.103840 3.362630 4.535201 3.948283 3.123915 2.155608 6.166313 5.788408 5.344510 7.660741 3.589715 2.331023 1.767712 0.000000 4.259360 5.276674 2.740106 2.595528 4.201790 2.200545 1.094151 3.443495 2.947194 5.064360 3.444297 2.153672 3.897899 4.717417 2.078893 3.632903 4.631075 4.704859 0.000000 5.277275 4.255112 2.740480 4.201903 2.597042 2.200615 3.443421 1.094089 5.065684 2.942913 3.444235 3.897841 2.153629 4.717252 4.630822 4.704397 2.085056 3.636028 4.374702 0.000000 2.074989 5.320367 2.745374 2.204510 3.775280 3.122487 3.015581 4.356351 1.103556 5.114163 5.178096 4.175278 5.213504 6.507008 2.633640 3.091326 4.129829 3.703516 2.536381 4.924468 0.000000 2.077781 5.132114 3.468107 2.195131 4.350977 4.270974 4.188194 5.635219 1.106288 5.424322 6.598116 5.467127 6.628768 7.963635 2.465166 2.545433 5.041326 3.986063 3.423694 6.106215 1.821859 0.000000 5.318001 2.074877 2.744375 3.776501 2.204646 3.126842 4.359714 3.019387 5.114034 1.103523 5.187018 5.218396 4.180620 6.534865 4.133720 3.704614 2.635162 3.091128 4.921807 2.529297 5.487075 5.940752 0.000000 5.129391 2.077768 3.468006 4.353008 2.195243 4.272680 5.636722 4.188985 5.423994 1.106320 6.601677 6.630796 5.468652 7.976577 5.045759 3.989284 2.465323 2.545914 6.105086 3.419465 5.940325 6.252473 1.821857 0.000000 6.457241 7.158280 4.638024 4.954967 5.947137 3.454668 2.161334 3.902094 5.266712 6.670177 2.175811 1.097625 3.414036 2.771476 4.435903 5.982094 6.055182 6.682723 2.451002 4.995425 4.579726 5.764706 6.207198 7.647658 0.000000 7.154173 6.459715 4.638345 5.947198 4.955989 3.454756 3.901939 2.161520 6.668435 5.268014 2.175489 3.413835 1.097587 2.770541 6.056255 6.683234 4.437236 5.983271 4.995463 2.451223 6.204845 7.646754 4.582055 5.764809 4.331035 0.000000 8.773971 8.337186 6.325512 7.343097 7.041779 4.938850 4.625718 4.122069 7.969544 7.373002 2.181016 3.436890 2.731021 1.104887 7.117996 8.220026 6.703856 8.053038 5.555490 4.788988 7.340070 8.777486 6.584510 8.033859 3.768959 2.526066 0.000000 8.558543 8.562927 6.327381 7.034598 7.353610 4.940628 4.130639 4.621094 7.532322 7.823256 2.181898 2.740906 3.431064 1.104893 6.605511 7.994061 7.212303 8.280980 4.803373 5.545892 6.841561 8.170256 7.104895 8.654769 2.545321 3.756976 1.785156 0.000000 8.268890 8.795956 6.306425 7.184172 7.162390 4.922837 4.362860 4.375161 7.470968 7.837840 2.184363 3.094474 3.107854 1.108126 7.010213 8.186130 6.777048 8.042408 5.163835 5.186323 6.652215 8.238739 7.244277 8.544685 3.199978 3.225263 1.780675 1.780819 0.000000 0.9945625 0.3746693 0.3039196 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6036 LenP2D= 20314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.18D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -681.537913406871 -681.605977186982 -0.068063780112 -681.717383996211 -0.111406809229 -681.722003130377 -0.004619134165 -681.739830436408 -0.017827306031 -681.740087199125 -0.000256762717 -681.740101335031 -0.000014135906 -681.740051764203 0.000049570828 -681.740051599228 0.000000164975 -681.740052095594 -0.000000496366 -681.740052130732 -0.000000035138 -681.740052145888 -0.000000015156 -681.740052146650 -0.000000000762 -681.740052146718 -0.000000000068 -681.740052146724 -0.000000000006 -681.740052147 15 6.790085699332e+02 -3.396134447482e+03 1.135383015348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.68756913e-01 -2.38473704e-01 -3.86177251e-04 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 9 9 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.055272449 0.000785868 -0.032945236 0.048160714 0.005717678 0.044063337 0.010608089 -0.013747400 0.015935457 -0.007895818 0.003126160 -0.000890423 -0.007101623 0.005692219 -0.016657868 0.017338643 0.005241878 -0.006878561 0.004823572 0.004224438 0.002348988 0.004082686 -0.003307570 -0.003248181 -0.038492069 0.004507012 0.027732784 -0.035392474 -0.007351664 -0.031579941 -0.007676152 -0.001289595 0.002069589 -0.001892015 0.001110068 0.002755488 -0.001594202 -0.002580512 -0.001481790 -0.010811296 0.000070727 0.000208349 0.000342126 -0.001696089 -0.004310469 -0.005235592 0.004123890 -0.005194706 0.003653490 0.000344289 0.005571954 -0.006323434 -0.004752665 0.004145021 0.001671514 0.003868995 0.001626374 0.001302060 -0.003227658 -0.002397671 -0.003879941 -0.003515089 0.005822690 -0.003174835 0.001212964 0.003988503 -0.002852215 0.001443618 -0.006046406 -0.002865760 -0.000167183 -0.004490791 -0.002763389 0.002703554 0.002956431 -0.002843994 -0.003423450 -0.002041362 -0.001212646 -0.004283451 -0.001712232 -0.001200627 0.002337737 0.003923355 -0.004047261 0.002831233 -0.003272679 0.055272449 0.013222931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -681.760689789427 -681.760712032946 -0.000022243519 -681.760711832973 0.000000199973 -681.760712173309 -0.000000340337 -681.760712185638 -0.000000012329 -681.760712191461 -0.000000005823 -681.760712191711 -0.000000000249 -681.760712191726 -0.000000000015 -681.760712191715 0.000000000011 -681.760712192 9 6.783681707236e+02 -3.384087199565e+03 1.129871380493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -24.244067 -24.243968 -14.022056 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52.94276 52.94506 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 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 -24.24407 -24.24397 -14.02206 -9.97417 -9.97412 -9.94587 -9.94257 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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 F F N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.246200 -0.246211 -0.154770 -0.458950 -0.458815 0.447719 -0.362261 -0.362472 -0.189114 -0.189254 0.449203 -0.408462 -0.410568 -0.811195 0.219286 0.278577 0.219773 0.278601 0.215855 0.215957 0.225702 0.200709 0.225488 0.200655 0.223562 0.223586 0.220955 0.221257 0.231387 0.00000 -5.12232826e-01 1.51295660e-02 -1.31333419e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3020 0.0385 -0.0334 1.3030 -87.9981 -77.6623 -84.6149 -0.0848 0.1821 12.7699 -4.5730 5.7628 -1.1898 -0.0848 0.1821 12.7699 -54.8789 -0.0424 -0.3547 -3.7028 1.0772 -0.7900 0.3692 0.9974 -0.5953 20.1180 -3229.1653 -996.0866 -331.1877 2.4998 2.8044 6.3131 4.0163 -0.1154 -35.9057 -735.6946 -598.9296 -227.1069 81.2048 1.8573 -3.2011 0 -681.7607122 3.239E-9 3.338E-5 -3.3999056,4.2844673,-0.8845617,-0.0630124,0.1353937,9.4941186 C01 [X(C11H15F2N1)] -0.5122328 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0.000017794 0.000017292 -0.000012353 0.000010141 -0.000016110 -0.000003535 0.000017046 0.000007813 0.000018789 184.12120639999995 AuxInfo=1/0/N:14,12,13,7,8,9,10,4,5,11,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:29FFNCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s6;s1s4;s2s5;;s7s11;s8s11;s11;s4;s4;s5;s5;s7;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000256211 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15F2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.12120639999995 0 1 AuxInfo=1/0/N:14,12,13,7,8,9,10,4,5,11,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:29FFNCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s6;s1s4;s2s5;;s7s11;s8s11;s11;s4;s4;s5;s5;s7;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20254.inp" -scrdir="/scratch/" chk=000256211-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 000256211 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 19 19 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000042 0.052703 0.020547 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.376978e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 894.0869406878 170 396 170 53 53 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 29 29 29 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 0 184.12120639999995 AuxInfo=1/0/N:14,12,13,7,8,9,10,4,5,11,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:29FFNCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s6;s1s4;s2s5;;s7s11;s8s11;s11;s4;s4;s5;s5;s7;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.631040 0.000000 3.015757 3.016230 0.000000 2.436939 3.263033 1.468205 0.000000 3.259242 2.436663 1.468356 2.503698 0.000000 4.063469 4.068700 1.409866 2.511396 2.511382 0.000000 4.569683 5.128005 2.478786 2.927619 3.828043 1.430145 0.000000 5.122890 4.573369 2.478934 3.828159 2.928073 1.430184 2.436832 0.000000 1.471896 4.570246 2.514959 1.532593 3.392504 3.338635 3.478655 4.639917 0.000000 4.567969 1.471905 2.514699 3.394409 1.532559 3.341649 4.642416 3.480823 4.607263 0.000000 6.654681 6.663726 4.311170 5.230426 5.230498 2.901304 2.473304 2.473392 5.794541 5.800029 0.000000 5.865440 6.304641 3.766287 4.336145 4.982824 2.472361 1.409164 2.804611 4.799680 5.690617 1.417055 0.000000 6.298382 5.870591 3.766379 4.982790 4.336586 2.472342 2.804497 1.409215 5.687310 4.802761 1.417011 2.412872 0.000000 8.087465 8.113588 5.830098 6.715538 6.714592 4.420259 3.868348 3.868282 7.207871 7.224915 1.519181 2.564172 2.563796 0.000000 3.385481 3.710216 2.125226 1.107380 3.364382 2.692261 2.649366 4.071059 2.163126 3.995261 5.037402 3.979767 5.031434 6.452182 0.000000 2.604583 2.596244 2.097899 1.103760 2.558262 3.363345 3.948110 4.535964 2.155872 3.126274 6.167689 5.344621 5.789229 7.667037 1.767860 0.000000 3.703187 3.385354 2.125114 3.363002 1.107278 2.690121 4.069213 2.648776 3.990872 2.163563 5.034455 5.029549 3.978849 6.441185 4.217940 3.589347 0.000000 2.592496 2.603064 2.098480 2.557756 1.103839 3.362629 4.535200 3.948282 3.123916 2.155608 6.166313 5.788408 5.344510 7.660741 3.589715 2.331022 1.767711 0.000000 4.259359 5.276674 2.740105 2.595528 4.201790 2.200545 1.094151 3.443496 2.947194 5.064360 3.444298 2.153672 3.897899 4.717417 2.078893 3.632902 4.631075 4.704859 0.000000 5.277275 4.255112 2.740480 4.201902 2.597042 2.200615 3.443421 1.094089 5.065684 2.942913 3.444235 3.897841 2.153629 4.717252 4.630822 4.704397 2.085056 3.636028 4.374702 0.000000 2.074989 5.320367 2.745374 2.204510 3.775280 3.122487 3.015581 4.356352 1.103556 5.114163 5.178096 4.175278 5.213504 6.507008 2.633641 3.091325 4.129829 3.703516 2.536381 4.924468 0.000000 2.077780 5.132114 3.468107 2.195131 4.350977 4.270973 4.188193 5.635219 1.106287 5.424322 6.598116 5.467127 6.628768 7.963635 2.465165 2.545433 5.041325 3.986063 3.423693 6.106215 1.821858 0.000000 5.318000 2.074878 2.744375 3.776500 2.204645 3.126842 4.359714 3.019387 5.114034 1.103523 5.187018 5.218396 4.180620 6.534864 4.133720 3.704613 2.635162 3.091128 4.921807 2.529297 5.487075 5.940752 0.000000 5.129391 2.077768 3.468006 4.353008 2.195243 4.272680 5.636723 4.188985 5.423994 1.106320 6.601677 6.630796 5.468651 7.976577 5.045759 3.989284 2.465323 2.545914 6.105086 3.419465 5.940325 6.252473 1.821858 0.000000 6.457241 7.158281 4.638024 4.954968 5.947137 3.454668 2.161334 3.902094 5.266712 6.670177 2.175811 1.097625 3.414036 2.771475 4.435904 5.982094 6.055182 6.682723 2.451003 4.995425 4.579726 5.764707 6.207198 7.647658 0.000000 7.154173 6.459715 4.638345 5.947198 4.955988 3.454756 3.901940 2.161520 6.668435 5.268015 2.175490 3.413835 1.097587 2.770542 6.056256 6.683234 4.437236 5.983271 4.995463 2.451223 6.204845 7.646754 4.582055 5.764808 4.331035 0.000000 8.773970 8.337185 6.325512 7.343096 7.041778 4.938850 4.625718 4.122069 7.969544 7.373001 2.181015 3.436890 2.731020 1.104887 7.117996 8.220025 6.703856 8.053037 5.555491 4.788987 7.340070 8.777485 6.584509 8.033859 3.768959 2.526066 0.000000 8.558542 8.562927 6.327380 7.034598 7.353610 4.940628 4.130639 4.621094 7.532322 7.823256 2.181898 2.740906 3.431063 1.104893 6.605511 7.994060 7.212304 8.280980 4.803374 5.545892 6.841560 8.170255 7.104895 8.654769 2.545320 3.756977 1.785156 0.000000 8.268890 8.795957 6.306425 7.184173 7.162390 4.922837 4.362861 4.375162 7.470969 7.837841 2.184363 3.094474 3.107854 1.108126 7.010214 8.186130 6.777049 8.042408 5.163835 5.186323 6.652215 8.238739 7.244277 8.544685 3.199978 3.225263 1.780676 1.780819 0.000000 C11H15F2N 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 0 184.12120639999995 AuxInfo=1/0/N:14,12,13,7,8,9,10,4,5,11,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:29FFNCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s6;s1s4;s2s5;;s7s11;s8s11;s11;s4;s4;s5;s5;s7;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9945626 0.3746694 0.3039196 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= 6555 NPrTT= 33235 LenC2= 6036 LenP2D= 20314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.18D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -681.565392670768 -681.626889558814 -0.061496888046 -681.734095171324 -0.107205612510 -681.740320682231 -0.006225510907 -681.760076138857 -0.019755456625 -681.760584534012 -0.000508395155 -681.760603148947 -0.000018614935 -681.760606163930 -0.000003014983 -681.760732690186 -0.000126526257 -681.760732791161 -0.000000100975 -681.760732892134 -0.000000100973 -681.760732925427 -0.000000033293 -681.760732929672 -0.000000004245 -681.760732929749 -0.000000000077 -681.760732929746 0.000000000003 -681.760732929753 -0.000000000007 -681.760732930 16 6.783681171178e+02 -3.384087005503e+03 1.129871214767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148964. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.89D-15 1.11D-09 XBig12= 3.32D+02 1.40D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.89D-15 1.11D-09 XBig12= 9.76D+01 1.80D+00. 87 vectors produced by pass 2 Test12= 6.89D-15 1.11D-09 XBig12= 3.25D-01 1.00D-01. 87 vectors produced by pass 3 Test12= 6.89D-15 1.11D-09 XBig12= 1.70D-04 1.46D-03. 50 vectors produced by pass 4 Test12= 6.89D-15 1.11D-09 XBig12= 1.21D-08 8.98D-06. 5 vectors produced by pass 5 Test12= 6.89D-15 1.11D-09 XBig12= 1.55D-12 1.38D-07. 1 vectors produced by pass 6 Test12= 6.89D-15 1.11D-09 XBig12= 6.30D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 404 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.104 -0.299 116.164 0.459 20.185 89.268 307.437 -0.505 203.069 0.803 55.478 159.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1292.100S 2018-02-24T18:27:44.000+01:00 -24.24407 -24.24397 -14.02208 -9.97417 -9.97412 -9.94587 -9.94257 -9.94251 -9.90071 -9.89802 -9.89797 -9.89747 -9.89743 -9.88617 -1.06065 -1.06035 -0.87183 -0.76696 -0.71578 -0.70209 -0.66795 -0.66264 -0.61508 -0.58664 -0.56173 -0.54219 -0.51102 -0.48075 -0.46391 -0.43715 -0.43424 -0.42136 -0.42013 -0.40645 -0.40456 -0.38844 -0.38333 -0.37764 -0.36739 -0.36492 -0.34753 -0.33946 -0.33147 -0.32270 -0.30862 -0.29291 -0.29186 -0.29081 -0.28543 -0.28294 -0.24290 -0.21984 -0.16216 -0.03405 -0.01435 0.02333 0.02666 0.07920 0.08554 0.09034 0.10139 0.10812 0.11147 0.11483 0.11870 0.12507 0.12829 0.14691 0.15414 0.15680 0.15985 0.16893 0.17469 0.18135 0.18693 0.19858 0.19885 0.20290 0.23393 0.24058 0.24793 0.25370 0.25395 0.26928 0.27414 0.28440 0.30935 0.31317 0.32054 0.32504 0.32829 0.33312 0.34489 0.34864 0.36469 0.37419 0.37910 0.38635 0.39481 0.41164 0.41958 0.42984 0.44138 0.44150 0.45214 0.45423 0.45917 0.47450 0.49448 0.50886 0.52083 0.57151 0.58334 0.64147 0.65119 0.65384 0.67105 0.72704 0.73453 0.76734 0.77105 0.81420 0.82538 0.88103 0.89897 0.91970 0.93224 0.94243 0.96331 0.97346 0.98547 0.98876 1.00348 1.00989 1.01916 1.02839 1.03785 1.06826 1.07591 1.08689 1.09878 1.10500 1.12555 1.12666 1.14956 1.18431 1.19206 1.24390 1.27636 1.31230 1.36934 1.43798 1.48098 1.54611 1.85860 1.85934 22.30469 22.43928 22.45620 22.56319 22.57644 22.58229 22.62164 22.62234 22.66581 22.72411 22.79492 31.55864 52.94276 52.94506 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 F F N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.246194 -0.246206 -0.154794 -0.458899 -0.458827 0.447720 -0.362250 -0.362492 -0.189101 -0.189221 0.449209 -0.408411 -0.410624 -0.811188 0.219264 0.278559 0.219767 0.278596 0.215865 0.215976 0.225700 0.200693 0.225484 0.200638 0.223560 0.223593 0.220946 0.221254 0.231383 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 F F N C C C C C C C C C C C -0.246194 -0.246206 -0.154794 0.038925 0.039536 0.447720 -0.146386 -0.146516 0.237293 0.236901 0.449209 -0.184851 -0.187032 -0.137605 0.00000 -5.12302288e-01 1.28131785e-02 -1.43833923e-02 1.81103896e+02 -2.99191368e-01 1.16163720e+02 4.58630673e-01 2.01850628e+01 8.92681642e+01 -37.7571 -9.2936 -6.1318 -0.0014 -0.0011 -0.0009 6.3128 41.2494 43.0946 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 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 -37.2188 40.9341 43.0714 73.0287 79.4820 105.2963 109.2835 139.7095 214.2042 221.3587 278.8931 329.7049 373.9944 379.2620 413.2800 426.1427 454.1185 504.9063 517.9913 555.5255 638.9326 656.3336 708.0635 786.3240 796.1513 798.3809 818.5123 823.5073 903.6142 912.3846 920.3720 946.7595 981.8362 992.4022 999.2931 1000.7302 1037.0747 1045.2336 1073.4862 1102.3332 1137.9774 1186.8207 1189.7717 1200.6340 1204.5337 1234.3737 1247.6010 1278.0708 1321.1666 1357.9544 1359.2718 1367.4292 1374.2647 1376.2290 1390.5582 1396.9383 1423.1733 1459.1002 1459.6789 1464.5657 1471.3681 1474.6579 1486.7203 1523.2284 1569.4446 1635.4408 2967.0172 2994.4243 2997.5373 3012.2887 3013.3773 3046.2389 3064.4083 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