Gaussian 09 GINC-KIMIK2079 CBGUSER 000252703 EM64L-G09RevD.01 15-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 239.1797031999999 0 1 AuxInfo=1/0/N:19,17,18,15,16,7,8,11,14,6,10,4,12,5,3,13,9,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30FO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s2s5;s3;s4;s9;s1s10;s11s13;s12;s12;s15;s16;s17s18;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1273.inp" -scrdir="/scratch/" chk=000252703.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 000252703 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 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R31 R32 1 2 3 3 3 4 4 5 5 5 6 7 7 8 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 13 9 4 6 10 7 11 6 8 9 20 8 21 22 12 13 23 14 24 15 16 14 25 17 26 18 27 19 28 19 29 30 1.3345 1.2132 1.4207 1.4307 1.4303 1.4309 1.4336 1.3757 1.4274 1.501 1.0931 1.3716 1.0898 1.0909 1.495 1.3719 1.0896 1.3714 1.0908 1.4022 1.4033 1.4254 1.0898 1.397 1.0911 1.3972 1.0929 1.3995 1.0889 1.3987 1.089 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 7 6 6 8 3 3 5 4 4 8 5 5 7 2 2 5 3 3 13 4 4 14 9 9 15 1 1 10 11 11 13 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 10 10 7 11 11 8 9 9 5 20 20 8 21 21 7 22 22 5 12 12 13 23 23 14 24 24 15 16 16 10 14 14 13 25 25 17 26 26 18 27 27 19 28 28 19 29 29 18 30 30 119.1883 119.6104 121.2011 119.1722 119.5155 121.3121 120.5913 119.4467 119.9399 120.2652 119.1109 120.6222 120.6482 118.6499 120.7018 120.1238 118.907 120.9675 121.0053 121.5962 117.3985 118.2186 119.5932 122.188 120.8439 118.58 120.5761 121.4827 118.5174 119.9762 119.2271 117.2027 123.5701 118.2415 121.7866 119.9719 119.8662 120.1785 119.9539 119.9756 119.4632 120.5598 120.0801 119.9315 119.9883 119.9545 119.9354 120.109 120.1402 119.9111 119.9483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 10 10 4 4 10 10 4 4 6 6 3 3 11 11 3 3 7 7 8 8 9 9 6 6 9 9 6 6 8 8 4 4 21 21 2 2 5 5 3 3 23 23 4 4 24 24 9 9 16 16 9 9 15 15 1 1 10 10 12 12 26 26 12 12 27 27 15 15 28 28 16 16 29 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 11 7 11 5 20 5 20 13 23 13 23 8 21 8 21 14 24 14 24 3 20 3 20 7 22 7 22 2 12 2 12 5 22 5 22 15 16 15 16 1 14 1 14 13 25 13 25 17 26 17 26 18 27 18 27 11 25 11 25 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 30 0.0037 -179.8421 179.8271 -0.0186 -0.908 178.6216 179.2714 -1.199 0.0358 -179.7973 179.8557 0.0226 0.6081 -179.307 -179.549 0.5358 -0.0244 179.9277 -179.8668 0.0853 1.2081 -178.3143 179.4975 -0.025 -0.5917 178.9435 -178.8726 0.6626 -41.7145 138.2619 136.5861 -43.4375 -0.3282 -179.8536 179.5852 0.0598 147.9118 -30.3171 -32.0645 149.7067 179.952 -0.0119 -0.2194 179.8166 0.0478 179.9668 -179.9033 0.0156 -178.7841 0.7893 -0.5807 178.9927 179.2668 -0.2994 1.0105 -178.5557 -179.9949 0.0846 -0.0303 -179.9507 -0.1392 179.7489 -179.7136 0.1746 -0.7185 179.6749 178.8429 -0.7638 0.4322 -179.7944 -179.4559 0.3175 -0.0018 -179.7752 179.6042 -0.1692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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= 9316 NPrTT= 48637 LenC2= 8096 LenP2D= 26928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.31D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00437 0.01627 0.01669 0.01702 0.01728 0.01768 0.01861 0.01935 0.01951 0.01963 0.02016 0.02062 0.02066 0.02073 0.02088 0.02099 0.02108 0.02108 0.02112 0.02118 0.02131 0.02161 0.02183 0.02215 0.02283 0.02906 0.04455 0.15186 0.15531 0.15861 0.15994 0.15999 0.16000 0.16000 0.16002 0.16014 0.16042 0.16051 0.20903 0.21996 0.22011 0.22285 0.22856 0.23036 0.23691 0.23988 0.24224 0.24749 0.24922 0.25040 0.25679 0.27859 0.32805 0.34370 0.34472 0.34532 0.34693 0.34731 0.34827 0.34838 0.34854 0.34917 0.34945 0.35033 0.35631 0.38298 0.38872 0.39007 0.39933 0.40401 0.41342 0.41532 0.41941 0.43210 0.45051 0.45773 0.45792 0.47186 0.47991 0.48621 0.49747 0.51346 0.52458 0.90166 RFO step: Lambda=-2.90072632D-08. 1 2 0.00030641 0.00000007 0.00000020 0.00000019 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 R31 R32 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.66334 2.40365 2.74380 2.69918 2.71260 2.70883 2.71031 2.65186 2.71842 2.84593 2.07083 2.63455 2.07162 2.06780 2.84089 2.62133 2.06781 2.63730 2.07037 2.68644 2.68627 2.69055 2.06685 2.66841 2.06943 2.66171 2.06934 2.67247 2.07019 2.67690 2.06999 2.07076 2.07696 2.08216 2.12406 2.07298 2.07978 2.13038 2.08448 2.05947 2.13763 2.11698 2.09721 2.06896 2.11261 2.07456 2.09599 2.10202 2.08587 2.09466 2.08882 2.09125 2.10311 2.07123 2.10838 2.10357 2.11189 2.07879 2.09251 2.14101 2.06022 2.08004 2.08005 2.04860 2.15453 2.06677 2.13216 2.08425 2.09879 2.09444 2.08935 2.10299 2.06451 2.11567 2.09693 2.09144 2.09480 2.09466 2.09406 2.09446 2.09266 2.09490 2.09559 -0.00456 -3.13732 3.13314 0.00038 -0.01757 3.11605 3.12802 -0.02155 -0.00025 -3.13990 3.13734 -0.00231 0.01901 -3.11477 -3.13169 0.01772 -0.00076 3.13982 -3.13321 0.00736 0.02525 -3.10849 3.10738 -0.02636 -0.01060 3.09271 -3.08996 0.01336 -0.46796 2.67198 2.61224 -0.53100 -0.01161 -3.11473 3.12207 0.01895 2.61957 -0.45496 -0.52037 2.68828 3.14152 0.00050 -0.00201 3.14016 0.00098 3.14159 -3.13959 0.00102 -3.08378 0.02035 -0.00998 3.09415 3.10155 -0.03297 0.02461 -3.10992 3.14129 0.00065 -0.00087 -3.14151 -0.01082 3.12474 -3.11506 0.02049 -0.01838 3.12856 3.11594 -0.02031 0.01723 -3.13335 -3.11831 0.01430 -0.00266 -3.13527 3.13359 0.00098 -0.00005 -0.00003 0.00001 0.00001 0.00001 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0.00009 0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00009 -0.00006 -0.00009 -0.00005 -0.00003 -0.00001 -0.00004 -0.00002 -0.00013 -0.00008 0.00004 0.00009 0.00004 0.00014 -0.00013 -0.00003 0.00017 0.00013 0.00034 0.00030 0.00007 -0.00003 0.00004 -0.00006 -0.00031 -0.00042 -0.00026 -0.00037 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00006 0.00025 0.00017 0.00036 -0.00006 0.00002 -0.00017 -0.00009 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 -0.00009 -0.00023 -0.00028 0.00003 0.00002 -0.00005 -0.00007 -0.00009 0.00000 -0.00005 0.00004 0.00009 0.00000 0.00011 0.00002 -0.00011 -0.00004 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00004 -0.00007 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00007 0.00004 -0.00001 -0.00002 0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00005 0.00002 -0.00001 -0.00001 0.00000 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0.00006 -0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00014 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00011 0.00005 0.00001 -0.00001 0.00000 0.00007 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00006 0.00008 0.00001 0.00007 -0.00009 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00017 -0.00012 -0.00005 0.00006 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00013 0.00005 0.00008 0.00011 0.00002 -0.00013 0.00010 0.00000 -0.00011 -0.00004 0.00001 0.00004 -0.00004 0.00017 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00004 -0.00002 0.00009 0.00011 0.00009 0.00011 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00016 0.00003 -0.00009 0.00006 0.00000 0.00000 -0.00007 -0.00022 -0.00025 0.00028 0.00026 0.00023 0.00018 -0.00029 -0.00034 -0.00007 -0.00012 0.00045 0.00040 -0.00010 -0.00005 0.00002 0.00007 -0.00063 -0.00059 -0.00058 -0.00053 0.00000 0.00001 -0.00003 -0.00001 -0.00007 -0.00004 0.00000 0.00003 0.00015 0.00029 0.00010 0.00024 0.00000 -0.00009 0.00006 -0.00004 0.00004 0.00001 0.00003 0.00000 -0.00014 -0.00016 -0.00028 -0.00030 -0.00017 -0.00018 -0.00007 -0.00008 0.00002 -0.00009 0.00004 -0.00007 0.00013 0.00024 0.00014 0.00025 2.66318 2.40357 2.74382 2.69919 2.71261 2.70882 2.71032 2.65192 2.71836 2.84590 2.07082 2.63455 2.07161 2.06780 2.84103 2.62135 2.06780 2.63728 2.07036 2.68643 2.68616 2.69060 2.06685 2.66840 2.06943 2.66177 2.06933 2.67249 2.07019 2.67686 2.06999 2.07076 2.07692 2.08218 2.12408 2.07299 2.07975 2.13041 2.08449 2.05940 2.13771 2.11700 2.09728 2.06888 2.11265 2.07453 2.09598 2.10200 2.08587 2.09468 2.08899 2.09113 2.10306 2.07129 2.10832 2.10358 2.11187 2.07880 2.09251 2.14088 2.06027 2.08012 2.08016 2.04862 2.15440 2.06688 2.13216 2.08414 2.09874 2.09445 2.08939 2.10294 2.06468 2.11554 2.09694 2.09143 2.09480 2.09466 2.09404 2.09447 2.09266 2.09490 2.09559 -0.00452 -3.13734 3.13318 0.00035 -0.01748 3.11616 3.12811 -0.02144 -0.00026 -3.13989 3.13733 -0.00230 0.01897 -3.11493 -3.13166 0.01763 -0.00069 3.13982 -3.13322 0.00729 0.02503 -3.10874 3.10766 -0.02610 -0.01037 3.09290 -3.09025 0.01302 -0.46803 2.67186 2.61269 -0.53060 -0.01172 -3.11479 3.12209 0.01902 2.61894 -0.45555 -0.52095 2.68775 3.14152 0.00051 -0.00203 3.14014 0.00091 3.14155 -3.13959 0.00105 -3.08364 0.02064 -0.00988 3.09440 3.10155 -0.03306 0.02466 -3.10995 3.14133 0.00066 -0.00083 -3.14150 -0.01095 3.12458 -3.11534 0.02019 -0.01855 3.12838 3.11586 -0.02040 0.01725 -3.13343 -3.11827 0.01423 -0.00253 -3.13503 3.13373 0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.001172 0.000306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.214192e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 5 5 5 6 7 7 8 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 13 9 4 6 10 7 11 6 8 9 20 8 21 22 12 13 23 14 24 15 16 14 25 17 26 18 27 19 28 19 29 30 1.4094 1.272 1.452 1.4283 1.4354 1.4335 1.4342 1.4033 1.4385 1.506 1.0958 1.3941 1.0963 1.0942 1.5033 1.3871 1.0942 1.3956 1.0956 1.4216 1.4215 1.4238 1.0937 1.4121 1.0951 1.4085 1.095 1.4142 1.0955 1.4166 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 7 6 6 8 3 3 5 4 4 8 5 5 7 2 2 5 3 3 13 4 4 14 9 9 15 1 1 10 11 11 13 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 10 10 7 11 11 8 9 9 5 20 20 8 21 21 7 22 22 5 12 12 13 23 23 14 24 24 15 16 16 10 14 14 13 25 25 17 26 26 18 27 27 19 28 28 19 29 29 18 30 30 119.0008 119.2989 121.6998 118.7732 119.1628 122.062 119.4319 117.9988 122.4769 121.2943 120.1615 118.5427 121.0439 118.8633 120.0913 120.4368 119.5117 120.0151 119.6805 119.8199 120.4995 118.673 120.801 120.5259 121.0022 119.1057 119.8921 122.671 118.0418 119.1776 119.178 117.3763 123.4457 118.4174 122.1637 119.4188 120.2515 120.0027 119.7112 120.4922 118.2878 121.2188 120.1454 119.8304 120.0232 120.015 119.9808 120.0035 119.9005 120.0289 120.0686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 10 10 4 4 10 10 4 4 6 6 3 3 11 11 3 3 7 7 8 8 9 9 6 6 9 9 6 6 8 8 4 4 21 21 2 2 5 5 3 3 23 23 4 4 24 24 9 9 16 16 9 9 15 15 1 1 10 10 12 12 26 26 12 12 27 27 15 15 28 28 16 16 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 11 7 11 5 20 5 20 13 23 13 23 8 21 8 21 14 24 14 24 3 20 3 20 7 22 7 22 2 12 2 12 5 22 5 22 15 16 15 16 1 14 1 14 13 25 13 25 17 26 17 26 18 27 18 27 11 25 11 25 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 -0.2614 -179.7552 179.5154 0.0216 -1.0064 178.5365 179.2223 -1.2348 -0.0143 -179.9031 179.7562 -0.1325 1.089 -178.4632 -179.4326 1.0152 -0.0434 179.8984 -179.5199 0.422 1.4467 -178.1034 178.04 -1.5101 -0.6073 177.1994 -177.0415 0.7652 -26.8123 153.0935 149.6704 -30.4238 -0.6655 -178.4611 178.8813 1.0856 150.0906 -26.0672 -29.8151 154.0271 179.9959 0.0287 -0.115 179.9178 0.0559 179.9998 -179.8854 0.0584 -176.6877 1.1661 -0.5717 177.282 177.7058 -1.8892 1.4099 -178.185 179.9827 0.0373 -0.0496 -179.995 -0.6197 179.0342 -178.4797 1.1742 -1.0529 179.2532 178.5301 -1.1638 0.9871 -179.5276 -178.6662 0.8192 -0.1525 -179.6377 179.5413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.1797031999999 AuxInfo=1/0/N:19,17,18,15,16,7,8,11,14,6,10,4,12,5,3,13,9,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30FO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s2s5;s3;s4;s9;s1s10;s11s13;s12;s12;s15;s16;s17s18;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.578517 0.000000 3.628847 4.310031 0.000000 4.115187 5.047667 1.420726 0.000000 6.041657 2.366694 2.433813 2.817480 0.000000 4.826093 2.917115 1.430722 2.459271 1.375682 0.000000 5.546090 4.710436 2.459258 1.430943 2.425743 2.815955 0.000000 6.349425 3.540739 2.823342 2.435165 1.427447 2.434917 1.371631 0.000000 7.311226 1.213236 3.808079 4.318407 1.501040 2.485145 3.793842 2.535644 0.000000 2.334651 5.278159 1.430270 2.464178 3.744825 2.492549 3.767599 4.253520 4.977325 0.000000 3.597552 6.455027 2.465857 1.433584 4.250977 3.769887 2.496991 3.748297 5.751922 2.833693 0.000000 8.455378 2.367988 4.912534 5.184084 2.559936 3.712079 4.382942 3.053786 1.494955 6.149577 6.582785 0.000000 1.334481 6.567763 2.404823 2.781036 4.838555 3.724306 4.211838 5.039662 6.186834 1.371852 2.400562 7.289030 0.000000 2.356228 7.111436 2.837263 2.439670 5.083717 4.267650 3.749205 4.874698 6.552772 2.465033 1.371432 7.513798 1.425422 0.000000 8.446499 3.575973 5.025412 5.124572 3.003240 4.058087 4.296436 3.172418 2.527915 6.253022 6.414959 1.402162 7.270723 7.377612 0.000000 9.746491 2.869091 6.192109 6.452105 3.780096 4.938682 5.558947 4.195382 2.491466 7.420738 7.853832 1.403326 8.588035 8.816010 2.429332 0.000000 9.726075 4.747954 6.363962 6.347705 4.376166 5.449866 5.411739 4.357067 3.803650 7.586282 7.562493 2.422553 8.551047 8.575625 1.397049 2.799048 0.000000 10.872557 4.244385 7.318572 7.457123 4.940502 6.133361 6.455247 5.146047 3.780825 8.573164 8.811839 2.425018 9.693869 9.836999 2.802064 1.397186 2.425037 0.000000 10.862982 5.015824 7.391288 7.411633 5.179761 6.345348 6.391782 5.211980 4.291225 8.644747 8.683043 2.796756 9.677041 9.729761 2.422884 2.420742 1.399529 1.398688 0.000000 4.965199 2.728951 2.182523 3.445236 2.149231 1.093064 3.908845 3.431485 2.695427 2.716826 4.644764 3.999268 4.078239 4.908042 4.480309 5.115751 5.854908 6.355554 6.666097 0.000000 6.148847 5.636911 3.439125 2.175038 3.421933 3.905721 1.089844 2.143735 4.677577 4.635725 2.711841 5.065666 4.839390 4.078017 4.858182 6.147239 5.791264 6.902551 6.746349 4.998534 0.000000 7.425976 3.776138 3.913969 3.432511 2.175603 3.409448 2.147419 1.090931 2.725990 5.344218 4.641369 2.780482 6.108724 5.852113 2.894639 3.695884 3.854586 4.482707 4.548144 4.315510 2.489415 0.000000 2.615125 5.179992 2.184492 3.448833 4.092847 2.723572 4.640708 4.891895 5.085778 1.089569 3.923258 6.323907 2.159078 3.458512 6.527940 7.537892 7.874044 8.729696 8.876233 2.490911 5.586226 5.961992 0.000000 4.494055 7.145743 3.444633 2.177421 4.875072 4.634066 2.712011 4.078177 6.353802 3.924369 1.090801 7.035883 3.403175 2.143037 6.782568 8.259770 7.815130 9.121531 8.923103 5.587497 2.469289 4.789758 5.013927 0.000000 2.591322 8.195860 3.926558 3.440742 6.153813 5.357141 4.648420 5.856829 7.631163 3.435201 2.154810 8.563053 2.184432 1.089841 8.373857 9.866116 9.528498 10.859462 10.707308 5.975913 4.798587 6.787286 4.338432 2.500417 0.000000 7.573935 3.873676 4.301888 4.373319 2.701281 3.534866 3.704143 2.821319 2.751490 5.474701 5.589602 2.166736 6.413617 6.499226 1.091112 3.419407 2.159741 3.893152 3.411327 4.050888 4.307367 2.847940 5.812532 5.986306 7.470674 0.000000 9.959380 2.611062 6.452955 6.807631 4.072498 5.143956 5.981447 4.616009 2.679205 7.627929 8.223558 2.161623 8.836896 9.137512 3.415995 1.092933 3.891818 2.167817 3.415260 5.206589 6.613060 4.180681 7.671082 8.674391 10.199730 4.317331 0.000000 9.936446 5.687521 6.754212 6.638926 5.030699 6.002410 5.741434 4.879531 4.682742 7.924289 7.730717 3.409682 8.784531 8.731055 2.157641 3.887882 1.088864 3.411104 2.160477 6.455998 6.017294 4.428823 8.262897 7.914061 9.621584 2.485151 4.980608 0.000000 11.860674 4.928155 8.295222 8.442087 5.885208 7.076856 7.412673 6.092219 4.648500 9.545348 9.802616 3.412021 10.686304 10.838680 3.891106 2.157955 3.412231 1.089045 2.161156 7.247712 7.826317 5.376095 9.669758 10.095692 11.864522 4.982187 2.496365 4.310721 0.000000 11.846927 6.084184 8.410729 8.371598 6.241845 7.403656 7.314796 6.191827 5.380976 9.661376 9.596943 3.886539 10.660822 10.666371 3.409403 3.408044 2.160417 2.160057 1.089786 7.730206 7.580293 5.473156 9.906384 9.775739 11.617100 4.309546 4.316199 2.487202 2.489047 0.000000 1.1305818 0.1656663 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8.9548 20.1445 -6951.2531 -455.7328 -965.1060 19.4735 -275.2920 -104.9040 13.4513 -63.6900 -24.5003 -1342.4348 -1332.6787 -206.0252 67.0662 -25.8732 7.2945 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 0 239.1797031999999 AuxInfo=1/0/N:19,17,18,15,16,7,8,11,14,6,10,4,12,5,3,13,9,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30FO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s2s5;s3;s4;s9;s1s10;s11s13;s12;s12;s15;s16;s17s18;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.539777 0.000000 3.719418 4.257824 0.000000 4.221039 5.088363 1.451959 0.000000 6.165267 2.404774 2.468144 2.862167 0.000000 4.912416 2.849951 1.428345 2.481794 1.403303 0.000000 5.654289 4.819329 2.483268 1.433451 2.458644 2.834450 0.000000 6.470323 3.669726 2.852463 2.461622 1.438526 2.454086 1.394144 0.000000 7.405628 1.271957 3.825858 4.366929 1.505999 2.494304 3.851226 2.581462 0.000000 2.411799 5.178605 1.435446 2.491701 3.786206 2.501086 3.792362 4.287749 4.993897 0.000000 3.692022 6.485941 2.488921 1.434232 4.296162 3.787209 2.508884 3.781214 5.800524 2.853309 0.000000 8.699603 2.404089 5.047529 5.323119 2.612694 3.827199 4.491344 3.112847 1.503335 6.302315 6.733021 0.000000 1.409380 6.504929 2.428057 2.811984 4.896055 3.747997 4.245071 5.088125 6.224993 1.387148 2.421991 7.464490 0.000000 2.420521 7.100233 2.861489 2.463058 5.141023 4.289459 3.782114 4.924676 6.601942 2.475547 1.395597 7.687587 1.423776 0.000000 8.931576 3.656244 5.325104 5.351042 3.103703 4.329797 4.387003 3.156072 2.566768 6.623328 6.664207 1.421604 7.653816 7.709152 0.000000 9.910042 2.857902 6.288507 6.614592 3.847719 4.997718 5.754340 4.360227 2.507985 7.498652 8.031007 1.421511 8.707517 8.978391 2.451945 0.000000 10.294268 4.818128 6.711406 6.640053 4.501434 5.741740 5.572685 4.404461 3.852467 8.013340 7.895727 2.457134 9.010098 8.995140 1.412060 2.826116 0.000000 11.150843 4.245421 7.494953 7.688476 5.039439 6.258461 6.694386 5.326505 3.812390 8.748009 9.072091 2.456937 9.916948 10.098415 2.829573 1.408514 2.450283 0.000000 11.326727 5.057945 7.679018 7.701658 5.305971 6.573016 6.618716 5.346404 4.340058 8.976445 9.014590 2.838506 10.054141 10.108328 2.449412 2.446770 1.414209 1.416555 0.000000 5.064993 2.536793 2.194059 3.480489 2.153990 1.095836 3.929849 3.441515 2.659530 2.746999 4.678058 4.081601 4.123343 4.947080 4.770727 5.088285 6.154733 6.404040 6.859686 0.000000 6.268961 5.775138 3.473912 2.184875 3.454378 3.930521 1.096254 2.162860 4.740620 4.671976 2.735994 5.162505 4.884406 4.125712 4.882004 6.370172 5.894048 7.165739 6.960034 5.025749 0.000000 7.547019 3.984610 3.946261 3.452369 2.194878 3.440780 2.160369 1.094232 2.804358 5.381545 4.666432 2.816299 6.156215 5.897730 2.701094 3.921081 3.740178 4.688376 4.614841 4.336629 2.491213 0.000000 2.645768 5.057362 2.206004 3.491561 4.157992 2.760081 4.684652 4.948224 5.119384 1.094236 3.947267 6.499953 2.159506 3.461136 6.953219 7.603462 8.348096 8.895978 9.227252 2.552161 5.638170 6.025254 0.000000 4.578675 7.227323 3.479257 2.187696 4.935199 4.665629 2.740225 4.128530 6.426694 3.948902 1.095594 7.197280 3.421858 2.161490 6.995359 8.483990 8.120181 9.424723 9.264703 5.631103 2.509677 4.830167 5.042844 0.000000 2.626140 8.190562 3.954404 3.467665 6.216382 5.382620 4.688332 5.914036 7.686492 3.446910 2.183819 8.745886 2.180175 1.093728 8.713610 10.043308 9.966832 11.141933 11.109900 6.017857 4.855436 6.839761 4.335931 2.523957 0.000000 8.178539 3.982443 4.686812 4.613151 2.809726 3.896211 3.717511 2.695460 2.798832 5.964709 5.850623 2.185662 6.897878 6.886292 1.095098 3.446536 2.173930 3.924293 3.439210 4.470174 4.208084 2.462678 6.381884 6.166919 7.858256 0.000000 9.949268 2.544640 6.435502 6.904951 4.100932 5.091134 6.169083 4.800424 2.672171 7.552837 8.327693 2.166840 8.810238 9.188273 3.434882 1.095050 3.920739 2.186759 3.447556 5.024264 6.858028 4.490600 7.554857 8.853218 10.264523 4.339257 0.000000 10.643198 5.772146 7.175811 6.970418 5.166921 6.353024 5.886071 4.890319 4.738164 8.461885 8.117605 3.448320 9.358358 9.240917 2.175546 3.921472 1.095498 3.443455 2.179554 6.840277 6.074647 4.223283 8.863097 8.247407 10.155119 2.499835 5.015942 0.000000 12.079053 4.912363 8.440856 8.672615 5.983405 7.167910 7.682023 6.308684 4.681213 9.668394 10.063481 3.448524 10.864921 11.079408 3.924967 2.173887 3.442931 1.095394 2.181367 7.237705 8.142331 5.653732 9.765618 10.419611 12.128987 5.019657 2.523569 4.348737 0.000000 12.365862 6.127228 8.729440 8.693437 6.379217 7.651113 7.565014 6.338718 5.435700 10.032921 9.971476 3.934303 11.086300 11.095445 3.441805 3.439446 2.179864 2.182403 1.095799 7.943867 7.819653 5.545743 10.296399 10.161966 12.076759 4.342837 4.355946 2.510758 2.513345 0.000000 1.1927762 0.1579393 0.1452144 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= 204 204 204 204 204 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 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= 9316 NPrTT= 48637 LenC2= 8049 LenP2D= 26586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.53D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -828.161009363027 -828.196391862909 -0.035382499882 -828.342369064717 -0.145977201809 -828.386520131444 -0.044151066727 -828.415351586209 -0.028831454764 -828.418279182098 -0.002927595889 -828.418547963418 -0.000268781320 -828.418574511148 -0.000026547730 -828.418579169092 -0.000004657944 -828.418685919370 -0.000106750278 -828.418685888145 0.000000031225 -828.418686164323 -0.000000276178 -828.418686305496 -0.000000141173 -828.418686318447 -0.000000012951 -828.418686319716 -0.000000001268 -828.418686319767 -0.000000000051 -828.418686319779 -0.000000000012 -828.418686320 17 8.252697532223e+02 -4.408713062519e+03 1.516856008655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.35639977e-01 3.44366840e-02 1.59804568e+00 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 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.049022303 0.021091384 -0.024892958 0.008215841 -0.014564358 -0.077967914 0.002773417 0.007163679 -0.015915445 -0.001829300 -0.007584665 0.016309972 0.014118719 -0.002133253 0.003553262 -0.016908849 0.004044023 -0.006754426 -0.013773295 -0.001992135 0.006826928 0.013427179 0.000400173 -0.000950088 -0.008903279 0.012976785 0.065966591 0.014095656 -0.001719817 -0.001358309 0.014728989 -0.006299702 0.007411437 -0.005524906 -0.004966076 -0.004753782 0.025402806 -0.016076837 0.023163147 -0.009502335 0.004610131 -0.005831416 -0.007897001 0.003544756 0.005470134 0.005221302 -0.005170629 -0.007891657 -0.000957600 0.007069431 0.007580388 0.007813386 -0.004850493 -0.005093230 0.008596022 0.003623079 0.007198505 0.001755659 0.000612374 -0.001601291 -0.000308039 -0.002228625 0.003742607 0.001769277 -0.000896984 0.001767091 -0.002626394 0.001832506 -0.002641819 -0.000542352 -0.001407863 0.002983650 -0.003239651 0.000801353 -0.000410639 -0.002609704 0.000676502 0.000527712 -0.001266319 -0.000905566 -0.001422885 -0.000295217 0.003021063 0.003382138 0.003980256 -0.001683210 -0.000756798 0.003308034 0.001012972 0.002359098 0.077967914 0.014510386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.432598362067 -828.432616807244 -0.000018445177 -828.432616229908 0.000000577336 -828.432616944845 -0.000000714937 -828.432616975260 -0.000000030415 -828.432616987278 -0.000000012018 -828.432616987612 -0.000000000334 -828.432616987637 -0.000000000025 -828.432616987663 -0.000000000026 -828.432616988 9 8.242797896590e+02 -4.370107414521e+03 1.498171852125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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-0.65169 3.09792 0.50588 -0.12866 0.01941 0.15192 -0.43722 -2.12684 -0.15055 -0.00349 -0.04994 0.07611 -0.03497 0.06883 0.04412 -0.00046 -0.07375 0.04151 -0.00315 0.06152 0.02339 0.02423 -0.02697 -0.00204 -0.00154 -0.02885 0.00332 -0.01139 -0.00049 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13099 0.86132 1.02597 0.91711 1.19909 1.37731 1.33944 0.39242 0.49708 0.46177 1.13255 0.85914 0.97550 0.87767 1.34054 0.96762 1.05134 0.45234 0.35056 0.21527 1.17435 0.81380 0.75300 0.46040 0.92322 0.79047 0.89317 -0.07437 0.14279 -0.25796 1.17435 0.81384 0.75547 0.45492 0.92435 0.78985 0.89230 -0.07233 0.13136 -0.26160 1.17436 0.81386 0.75151 0.46327 0.90973 0.79579 0.89866 -0.10116 0.15885 -0.17713 1.17437 0.81386 0.75096 0.61417 0.91427 0.76627 0.92983 0.13437 0.23080 0.22047 1.17437 0.81399 0.75100 0.56243 0.91862 0.78401 0.91332 0.08317 0.23470 0.19573 1.17438 0.81395 0.75078 0.57358 0.94656 0.77890 0.88682 0.14343 0.21117 0.10295 1.17459 0.81368 0.78658 0.41176 0.93128 0.68263 0.86170 0.07201 0.19959 0.06256 1.17431 0.81403 0.74768 0.57151 0.90447 0.80758 0.92831 0.14935 0.24593 0.21745 1.17438 0.81401 0.75352 0.54722 0.91136 0.78054 0.91950 0.05003 0.23693 0.18995 1.17437 0.81387 0.75284 0.45982 0.90650 0.81366 0.88318 -0.10690 0.10738 -0.09954 1.17453 0.81395 0.77953 0.33502 0.77816 0.83268 0.87349 -0.01203 0.15909 -0.06602 1.17436 0.81411 0.75082 0.56253 0.95528 0.78982 0.88124 0.14864 0.22018 0.08531 1.17440 0.81396 0.75432 0.56600 0.94302 0.79576 0.86675 0.15513 0.18777 0.11315 1.17441 0.81400 0.75563 0.56176 0.90975 0.78855 0.90388 0.03534 0.22585 0.19143 1.17441 0.81414 0.75500 0.52586 0.90935 0.80426 0.89274 -0.04046 0.21718 0.18403 1.17441 0.81413 0.75482 0.53521 0.93610 0.79381 0.87607 0.12217 0.18250 0.04303 1.17445 0.81413 0.75852 0.53744 0.93324 0.78227 0.87748 0.10259 0.17143 0.07776 0.50992 0.20805 0.51517 0.24106 0.51485 0.21438 0.50854 0.21760 0.51453 0.23885 0.50931 0.23107 0.51525 0.21789 0.51099 0.21641 0.51539 0.25214 0.51525 0.25080 0.51532 0.25060 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 F O C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.202519 -0.222539 0.381134 0.397491 0.312259 -0.549366 -0.431346 -0.382526 0.003637 -0.560610 -0.377436 0.294814 0.331593 -0.382265 -0.370250 -0.360599 -0.236512 -0.232254 -0.229308 0.282023 0.243769 0.270766 0.273862 0.246611 0.259621 0.266858 0.272595 0.232471 0.233944 0.234080 0.00000 5.72338327e-01 -7.92090657e-02 1.74682206e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4547 -0.2013 4.4400 4.6766 -100.3875 -110.6403 -106.9005 3.3103 -1.2689 -0.8774 5.5886 -4.6642 -0.9244 3.3103 -1.2689 -0.8774 153.5875 -13.2947 37.1434 2.5115 -27.0237 70.1451 -11.7894 -2.1369 5.8121 22.0142 -7453.7319 -339.4916 -1025.0172 -29.3675 -432.3587 -169.0061 21.9648 -131.8678 -0.1564 -1422.7705 -1426.1493 -206.0232 72.0734 -50.7676 -16.2898 0 -828.432617 5.036E-9 2.199E-5 4.1550071,-3.4677471,-0.6872599,2.4611484,-0.9434102,-0.6523543 C01 [X(C17H11F1O1)] 0.5723383 -0.0792091 1.7468221 @ 0.000036845 -0.000011809 0.000025495 0.000019850 0.000000743 0.000032773 -0.000003557 0.000007110 -0.000010435 0.000008746 -0.000007877 0.000020391 0.000038918 -0.000051949 0.000037289 -0.000022583 0.000017573 -0.000014477 -0.000005842 0.000005485 -0.000012368 0.000000103 0.000022038 -0.000013850 -0.000068270 -0.000003489 -0.000039724 0.000003389 -0.000004863 0.000007230 -0.000006297 0.000009424 0.000007796 0.000085144 -0.000001397 -0.000000875 -0.000069009 0.000026871 -0.000054187 0.000025711 -0.000004815 0.000013377 -0.000014298 0.000012572 -0.000004675 -0.000071914 -0.000004495 -0.000009831 -0.000006438 -0.000002970 -0.000004472 0.000023860 0.000007056 0.000023413 0.000005860 -0.000016282 -0.000009833 0.000009592 -0.000007627 0.000006310 -0.000000272 0.000010714 0.000002010 0.000001377 0.000001507 0.000003464 0.000003043 -0.000006032 0.000001478 -0.000003039 0.000009582 -0.000002152 -0.000002020 0.000008846 -0.000005403 0.000001077 -0.000007223 0.000000768 0.000015141 -0.000006485 0.000008722 0.000000984 0.000004305 -0.000007358 -0.000004680 -0.000010973 0.000004791 -0.000001418 0.000004465 -0.000005670 239.1797031999999 AuxInfo=1/0/N:19,17,18,15,16,7,8,11,14,6,10,4,12,5,3,13,9,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30FO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s2s5;s3;s4;s9;s1s10;s11s13;s12;s12;s15;s16;s17s18;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000252703 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C17H11FO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.1797031999999 0 1 AuxInfo=1/0/N:19,17,18,15,16,7,8,11,14,6,10,4,12,5,3,13,9,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30FO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s2s5;s3;s4;s9;s1s10;s11s13;s12;s12;s15;s16;s17s18;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1891.inp" -scrdir="/scratch/" chk=000252703-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 000252703 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 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000131 0.000042 0.024654 0.007437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.104537e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1219.2231765076 212 500 212 65 65 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 0 239.1797031999999 AuxInfo=1/0/N:19,17,18,15,16,7,8,11,14,6,10,4,12,5,3,13,9,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30FO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s2s5;s3;s4;s9;s1s10;s11s13;s12;s12;s15;s16;s17s18;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.539778 0.000000 3.719419 4.257824 0.000000 4.221039 5.088363 1.451958 0.000000 6.165267 2.404774 2.468144 2.862167 0.000000 4.912416 2.849951 1.428345 2.481794 1.403303 0.000000 5.654290 4.819329 2.483268 1.433452 2.458644 2.834451 0.000000 6.470323 3.669726 2.852463 2.461623 1.438526 2.454086 1.394145 0.000000 7.405628 1.271956 3.825857 4.366929 1.505998 2.494304 3.851227 2.581462 0.000000 2.411799 5.178606 1.435446 2.491700 3.786206 2.501086 3.792362 4.287749 4.993896 0.000000 3.692022 6.485942 2.488921 1.434232 4.296163 3.787209 2.508885 3.781215 5.800524 2.853308 0.000000 8.699604 2.404089 5.047529 5.323119 2.612694 3.827199 4.491345 3.112847 1.503336 6.302315 6.733021 0.000000 1.409380 6.504929 2.428057 2.811983 4.896055 3.747997 4.245071 5.088125 6.224992 1.387148 2.421990 7.464490 0.000000 2.420521 7.100233 2.861489 2.463057 5.141023 4.289459 3.782114 4.924676 6.601941 2.475546 1.395596 7.687587 1.423776 0.000000 8.931577 3.656244 5.325104 5.351043 3.103703 4.329797 4.387003 3.156072 2.566768 6.623328 6.664208 1.421604 7.653816 7.709152 0.000000 9.910042 2.857901 6.288507 6.614592 3.847719 4.997718 5.754340 4.360227 2.507986 7.498653 8.031007 1.421511 8.707517 8.978391 2.451945 0.000000 10.294268 4.818127 6.711405 6.640053 4.501434 5.741740 5.572685 4.404461 3.852467 8.013339 7.895727 2.457133 9.010097 8.995139 1.412060 2.826116 0.000000 11.150843 4.245420 7.494953 7.688475 5.039439 6.258460 6.694385 5.326505 3.812390 8.748009 9.072091 2.456937 9.916947 10.098415 2.829573 1.408514 2.450283 0.000000 11.326728 5.057945 7.679018 7.701658 5.305971 6.573016 6.618716 5.346404 4.340058 8.976445 9.014590 2.838506 10.054141 10.108328 2.449413 2.446769 1.414210 1.416554 0.000000 5.064994 2.536793 2.194060 3.480490 2.153990 1.095837 3.929850 3.441516 2.659529 2.746999 4.678058 4.081602 4.123343 4.947080 4.770727 5.088285 6.154733 6.404039 6.859686 0.000000 6.268962 5.775138 3.473912 2.184876 3.454378 3.930521 1.096253 2.162860 4.740620 4.671976 2.735995 5.162505 4.884406 4.125712 4.882004 6.370172 5.894048 7.165739 6.960034 5.025750 0.000000 7.547019 3.984610 3.946261 3.452369 2.194879 3.440780 2.160369 1.094232 2.804358 5.381545 4.666433 2.816299 6.156214 5.897730 2.701094 3.921081 3.740178 4.688376 4.614841 4.336630 2.491213 0.000000 2.645767 5.057363 2.206005 3.491561 4.157993 2.760082 4.684653 4.948224 5.119384 1.094236 3.947267 6.499954 2.159505 3.461136 6.953219 7.603463 8.348097 8.895978 9.227253 2.552161 5.638170 6.025255 0.000000 4.578675 7.227323 3.479257 2.187696 4.935199 4.665629 2.740225 4.128530 6.426693 3.948901 1.095595 7.197280 3.421858 2.161490 6.995359 8.483990 8.120180 9.424722 9.264703 5.631104 2.509677 4.830167 5.042844 0.000000 2.626141 8.190562 3.954405 3.467665 6.216382 5.382620 4.688332 5.914036 7.686492 3.446910 2.183818 8.745886 2.180175 1.093728 8.713609 10.043308 9.966831 11.141932 11.109900 6.017858 4.855435 6.839761 4.335931 2.523957 0.000000 8.178539 3.982443 4.686812 4.613151 2.809726 3.896211 3.717511 2.695460 2.798833 5.964709 5.850624 2.185662 6.897877 6.886292 1.095097 3.446536 2.173930 3.924292 3.439210 4.470174 4.208084 2.462679 6.381885 6.166919 7.858256 0.000000 9.949268 2.544640 6.435502 6.904951 4.100932 5.091134 6.169083 4.800424 2.672171 7.552836 8.327693 2.166840 8.810237 9.188272 3.434882 1.095050 3.920739 2.186759 3.447555 5.024264 6.858027 4.490599 7.554857 8.853217 10.264522 4.339256 0.000000 10.643198 5.772145 7.175811 6.970419 5.166921 6.353024 5.886072 4.890319 4.738164 8.461885 8.117606 3.448319 9.358357 9.240917 2.175546 3.921471 1.095498 3.443455 2.179554 6.840276 6.074647 4.223283 8.863097 8.247407 10.155119 2.499835 5.015941 0.000000 12.079053 4.912362 8.440856 8.672614 5.983404 7.167910 7.682023 6.308683 4.681214 9.668393 10.063481 3.448524 10.864921 11.079407 3.924967 2.173886 3.442931 1.095394 2.181366 7.237705 8.142330 5.653731 9.765619 10.419610 12.128986 5.019657 2.523569 4.348736 0.000000 12.365862 6.127227 8.729439 8.693436 6.379217 7.651112 7.565014 6.338717 5.435701 10.032920 9.971476 3.934303 11.086299 11.095445 3.441805 3.439445 2.179864 2.182403 1.095799 7.943866 7.819652 5.545742 10.296399 10.161966 12.076758 4.342837 4.355946 2.510757 2.513345 0.000000 C17H11FO 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 0 239.1797031999999 AuxInfo=1/0/N:19,17,18,15,16,7,8,11,14,6,10,4,12,5,3,13,9,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30FO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s2s5;s3;s4;s9;s1s10;s11s13;s12;s12;s15;s16;s17s18;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1927764 0.1579393 0.1452144 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= 9316 NPrTT= 48637 LenC2= 8049 LenP2D= 26586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.53D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -828.189361158399 -828.267525432955 -0.078164274556 -828.323121975182 -0.055596542228 -827.675173675884 0.647948299298 -828.371609982494 -0.696436306610 -828.424528009359 -0.052918026865 -828.431882486450 -0.007354477091 -828.432391232901 -0.000508746452 -828.432489120321 -0.000097887420 -828.432502234001 -0.000013113680 -828.432620131238 -0.000117897237 -828.432619758811 0.000000372427 -828.432620353380 -0.000000594569 -828.432620396349 -0.000000042969 -828.432620427500 -0.000000031151 -828.432620428949 -0.000000001449 -828.432620429082 -0.000000000132 -828.432620429088 -0.000000000007 -828.432620429 18 8.242797829273e+02 -4.370107409332e+03 1.498171829468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735102. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.03D-14 1.08D-09 XBig12= 8.71D+02 1.43D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.03D-14 1.08D-09 XBig12= 1.63D+02 2.50D+00. 90 vectors produced by pass 2 Test12= 1.03D-14 1.08D-09 XBig12= 9.46D-01 8.36D-02. 90 vectors produced by pass 3 Test12= 1.03D-14 1.08D-09 XBig12= 6.52D-04 2.23D-03. 76 vectors produced by pass 4 Test12= 1.03D-14 1.08D-09 XBig12= 1.77D-07 3.36D-05. 13 vectors produced by pass 5 Test12= 1.03D-14 1.08D-09 XBig12= 1.68D-11 4.21D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.08D-09 XBig12= 3.50D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 452 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.690 -0.035 172.725 -10.103 -3.158 92.654 607.876 -4.529 412.205 -38.080 -10.051 164.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1859.800S 2018-02-15T19:59:03.000+01:00 -24.27989 -18.75595 -10.00091 -9.99357 -9.94045 -9.93779 -9.93261 -9.93164 -9.93136 -9.92841 -9.92738 -9.92500 -9.92463 -9.92434 -9.92427 -9.92380 -9.92182 -9.92022 -9.91880 -1.10822 -0.94991 -0.81765 -0.79174 -0.77059 -0.72408 -0.71028 -0.69166 -0.68811 -0.67397 -0.61259 -0.57760 -0.57385 -0.56097 -0.55530 -0.51881 -0.49383 -0.48224 -0.47595 -0.45103 -0.43593 -0.42012 -0.41756 -0.41074 -0.40266 -0.39985 -0.39518 -0.39065 -0.38717 -0.37944 -0.36335 -0.35978 -0.35132 -0.33954 -0.32926 -0.32678 -0.31542 -0.31351 -0.30920 -0.29512 -0.27523 -0.24228 -0.24077 -0.23768 -0.21475 -0.20534 -0.11249 -0.08083 -0.06076 -0.05014 -0.03154 -0.00994 0.04150 0.04297 0.08688 0.09142 0.09713 0.10393 0.11169 0.11421 0.12100 0.12769 0.13448 0.14042 0.14355 0.14787 0.15652 0.15759 0.18572 0.19136 0.19893 0.20458 0.21457 0.21592 0.23150 0.23443 0.24274 0.25015 0.26011 0.26707 0.27157 0.27599 0.28001 0.29248 0.29905 0.30604 0.31688 0.32110 0.32255 0.33065 0.34037 0.34421 0.34773 0.35201 0.35389 0.35593 0.36127 0.36898 0.37159 0.37424 0.37651 0.38226 0.38659 0.39167 0.39629 0.40307 0.40581 0.40727 0.42103 0.42286 0.43143 0.45067 0.45937 0.46709 0.48263 0.48625 0.49686 0.49832 0.52509 0.52630 0.53508 0.54359 0.55554 0.55775 0.59580 0.59938 0.61276 0.62046 0.64049 0.64547 0.65792 0.66265 0.67840 0.70509 0.72674 0.73651 0.76309 0.79328 0.79549 0.82109 0.84885 0.87591 0.88863 0.89045 0.90125 0.91088 0.91725 0.94233 0.95120 0.96057 0.97482 0.98443 0.99008 1.01980 1.03709 1.04131 1.06686 1.10126 1.11005 1.11661 1.12090 1.14369 1.16952 1.19056 1.21477 1.25195 1.29916 1.32149 1.37202 1.39946 1.44267 1.48047 1.65888 1.92367 22.23136 22.37453 22.44144 22.50268 22.52908 22.54075 22.56022 22.57307 22.61590 22.65637 22.66502 22.66865 22.68322 22.74104 22.74364 22.76218 22.77792 41.54328 52.98397 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 F O C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.202516 -0.222548 0.381195 0.397579 0.312231 -0.549386 -0.431511 -0.382380 0.003674 -0.560677 -0.377504 0.294699 0.331623 -0.382278 -0.370113 -0.360605 -0.236599 -0.232292 -0.229279 0.282023 0.243813 0.270711 0.273885 0.246645 0.259632 0.266822 0.272619 0.232499 0.233973 0.234066 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 F O C C C C C C C C C C C C C C C C C -0.202516 -0.222548 0.381195 0.397579 0.312231 -0.267363 -0.187698 -0.111668 0.003674 -0.286793 -0.130859 0.294699 0.331623 -0.122646 -0.103292 -0.087986 -0.004100 0.001680 0.004787 0.00000 6.72506430e-01 -1.71236499e+00 2.25060824e-02 3.32689981e+02 -3.45811915e-02 1.72724672e+02 -1.01031568e+01 -3.15830841e+00 9.26544870e+01 -4.4789 -0.0012 -0.0009 -0.0005 2.0842 6.9029 28.5537 52.0550 69.3767 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 28.5342 52.0434 69.3712 101.1509 130.7510 156.6808 177.6612 243.4659 255.6208 293.5671 304.4277 366.4139 402.2857 409.0673 412.9354 441.4298 454.0160 475.3904 523.0842 568.5673 594.0316 613.7372 626.7554 640.7150 672.9195 700.5312 712.2131 724.2273 760.3808 772.4854 795.0981 813.9067 855.9142 865.3985 868.1270 878.1132 941.7710 947.8747 950.9050 958.5390 982.3842 984.0715 989.8068 992.4698 1005.8948 1028.0326 1084.3166 1117.5957 1137.1459 1151.8355 1163.2367 1174.7621 1189.3708 1232.2692 1239.2850 1270.9818 1279.7143 1318.2003 1325.7999 1383.6848 1412.7076 1421.7375 1429.2142 1434.0074 1453.9864 1477.5513 1513.0347 1536.3100 1580.6391 1587.2385 1604.8533 1609.0991 1639.7985 3128.6757 3129.5181 3138.4733 3140.0846 3144.5443 3149.4768 3158.3893 3161.3197 3165.9744 3169.7103 3177.1839 7.1831 4.6323 4.5676 7.0480 6.0502 7.5751 5.1297 5.7005 5.3729 7.9772 5.2321 7.0524 3.5297 4.0835 3.4932 6.0224 4.4176 2.5703 5.6032 6.0679 5.6540 6.4594 5.8000 3.6894 6.3264 2.4849 2.6635 3.0795 4.8084 2.4287 1.6797 1.9470 1.5725 1.5098 1.4202 4.0001 1.5620 1.5778 4.1108 1.3361 1.3839 3.4724 4.9953 1.4114 1.3369 2.0973 1.5868 1.6725 1.8860 1.8704 1.2918 1.0570 1.1222 3.0272 1.6406 1.8173 3.3052 1.4137 1.6740 8.6596 6.0809 4.2206 4.9531 2.4311 2.6230 2.2628 3.9102 9.8344 7.4924 6.4755 6.1496 6.2110 7.1543 1.0858 1.0878 1.0882 1.0896 1.0917 1.0926 1.0963 1.0957 1.0930 1.1013 1.0963 0.0034 0.0074 0.0130 0.0425 0.0609 0.1096 0.0954 0.1991 0.2068 0.4051 0.2857 0.5579 0.3366 0.4026 0.3509 0.6914 0.5365 0.3422 0.9033 1.1557 1.1755 1.4335 1.3424 0.8923 1.6878 0.7185 0.7960 0.9517 1.6380 0.8539 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