Gaussian 09 GINC-KIMIK2031 CBGUSER 000149331 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 253.14510319999982 0 1 AuxInfo=1/0/N:13,15,16,17,18,11,14,12,19,8,9,10,1,6,5,7,2,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1/rA:31FOO1O1NN2NC3C3C3CC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;s6;s5s6;s5s7s8;s8;s9;s5;s2s11;s12;s12;s15;s16;s1s17s18;s11;s11;s13;s13;s13;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20976.inp" -scrdir="/scratch/" chk=000149331.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149331 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 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 2 3 4 5 5 5 6 6 7 8 8 9 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 14 31 7 7 9 10 13 8 9 10 10 11 12 14 20 21 15 16 22 23 24 25 26 17 27 18 28 19 29 19 30 1.3394 1.4218 0.9724 1.2647 1.2647 1.3689 1.3663 1.447 1.3725 1.3165 1.3998 1.3752 1.4722 1.4426 1.5393 1.0982 1.0945 1.3948 1.3949 1.0916 1.093 1.0931 1.0944 1.0945 1.3948 1.0874 1.3948 1.0875 1.3948 1.086 1.395 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 14 9 9 10 8 3 3 4 6 6 10 5 5 6 5 5 7 8 8 8 14 14 20 9 9 15 5 5 5 22 22 23 2 2 2 11 11 25 12 12 17 12 12 18 15 15 19 16 16 19 1 1 17 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 10 13 13 9 4 10 10 10 11 11 6 12 12 7 8 8 14 20 21 20 21 21 15 16 16 22 23 24 23 24 24 11 25 26 25 26 26 17 27 27 18 28 28 19 29 29 19 30 30 17 18 18 107.5566 107.5671 126.2217 126.2111 104.8658 120.4335 119.7838 119.7826 111.1655 120.2319 128.6025 111.5717 123.2569 125.1714 123.524 104.8299 131.646 113.628 107.9286 111.3619 108.2816 109.5178 105.7621 119.9662 120.033 120.0008 110.8143 108.9307 108.9303 107.9612 107.9664 112.2457 109.3402 108.6448 108.2091 110.7212 111.253 108.5999 119.996 120.8793 119.1247 120.0071 120.8716 119.1213 120.0092 120.0163 119.9745 119.9905 120.0314 119.9781 119.995 120.0086 119.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 10 10 13 13 9 9 13 13 9 9 9 10 10 10 9 9 8 8 3 3 4 4 6 6 11 11 6 6 6 10 10 10 5 5 6 6 8 8 8 20 20 20 21 21 21 9 9 16 16 9 9 15 15 12 12 27 27 12 12 28 28 15 15 29 29 16 16 30 30 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 13 13 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 25 26 6 12 6 12 7 8 7 8 22 23 24 22 23 24 10 11 5 12 5 8 5 8 5 7 5 7 14 20 21 14 20 21 15 16 15 16 2 25 26 2 25 26 2 25 26 17 27 17 27 18 28 18 28 19 29 19 29 19 30 19 30 1 18 1 18 1 17 1 17 -60.0803 60.862 178.5958 -0.0102 -179.9687 179.9565 -0.002 179.9035 -0.0146 -0.0632 -179.9813 0.0781 118.708 -118.5579 -179.9613 -61.3313 61.4028 -0.0402 -179.9404 0.0303 179.9879 -179.8886 0.0054 0.0845 179.9785 0.0342 -179.8745 179.9238 0.0152 89.8816 -30.2115 -145.8771 -89.9993 149.9076 34.242 -90.0537 89.9407 89.9935 -90.012 -61.2181 179.1104 58.2443 58.6751 -60.9964 178.1375 173.5493 53.8778 -66.9883 179.9989 0.0044 0.0045 -179.99 -179.9975 -0.0014 -0.0031 179.9931 -0.0076 -179.9972 179.9871 -0.0026 0.0047 179.9927 -179.9915 -0.0035 -179.9985 0.0092 -0.0089 179.9988 180.0 -0.0077 0.012 -179.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8402 LenP2D= 27606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.99D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00269 0.00460 0.00576 0.00778 0.01573 0.01827 0.01893 0.02009 0.02140 0.02153 0.02157 0.02159 0.02159 0.02162 0.02170 0.02185 0.02309 0.02447 0.02974 0.03940 0.04579 0.05200 0.06045 0.06175 0.07410 0.07690 0.09563 0.10114 0.11806 0.12808 0.14598 0.15320 0.15905 0.15989 0.16000 0.16028 0.16108 0.16277 0.18719 0.21186 0.22004 0.22737 0.23265 0.24060 0.24768 0.24953 0.25003 0.25177 0.25475 0.26299 0.27916 0.29115 0.29665 0.33258 0.33736 0.34195 0.34244 0.34316 0.34366 0.34500 0.34840 0.35131 0.35237 0.35280 0.35443 0.38318 0.39664 0.41047 0.42171 0.42380 0.42768 0.43010 0.45939 0.46423 0.46497 0.46865 0.47201 0.47637 0.49149 0.51272 0.52336 0.55983 0.60441 0.65781 0.74622 0.78089 RFO step: Lambda=-2.04033420D-07. 1 2 3 0.00132200 0.00000142 0.00000000 0.00000121 0.00000010 0.00000010 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 A52 A53 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 2.65375 2.76076 1.89280 2.45353 2.46332 2.63088 2.67339 2.79739 2.62361 2.58662 2.69909 2.67382 2.84226 2.77774 2.92560 2.09520 2.08779 2.68966 2.69094 2.07866 2.08176 2.07589 2.08408 2.10248 2.66326 2.06756 2.65949 2.06695 2.65675 2.06608 2.65865 2.06611 1.83897 1.84982 2.20699 2.21422 1.87856 2.15509 2.04913 2.07890 1.88564 2.12002 2.27713 1.93311 2.20977 2.14031 2.16550 1.87742 2.23912 1.95796 1.90160 1.91523 1.90297 1.93669 1.84564 2.14593 2.05821 2.07760 1.89070 1.93974 1.91344 1.92401 1.91482 1.88120 1.96565 1.84824 1.93927 1.90687 1.91071 1.89062 2.10689 2.10317 2.07206 2.10967 2.07544 2.09808 2.06518 2.12200 2.09588 2.06336 2.12289 2.09693 2.06900 2.07082 2.14332 1.01798 3.10106 -1.13291 -0.01847 3.12167 2.96475 -0.17829 -3.07346 0.02037 0.22736 -2.96200 -0.23597 1.88026 -2.32507 2.71497 -1.45199 0.62587 0.00407 3.11840 0.00915 -3.13106 -3.09844 0.10118 0.05551 -3.02806 -0.01537 3.07581 -3.12640 -0.03522 0.31231 -1.79645 2.47359 -2.86336 1.31107 -0.70207 -0.62101 2.57901 2.51898 -0.56419 -1.05708 -3.10575 1.10965 1.05089 -0.99779 -3.06557 3.07686 1.02818 -1.03960 -3.10695 -0.01549 -0.02440 3.06706 3.11128 -0.02754 0.02576 -3.11306 0.00483 3.12971 -3.08751 0.03737 -0.00744 3.13614 3.13135 -0.00826 -3.13777 0.01442 0.02027 -3.11072 3.13908 -0.01312 -0.00447 3.12652 0.00005 0.00014 -0.00012 -0.00005 -0.00002 0.00006 -0.00001 -0.00001 -0.00013 -0.00002 0.00003 0.00003 0.00003 0.00004 -0.00011 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00005 0.00006 0.00002 -0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00002 -0.00003 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00005 -0.00023 -0.00010 -0.00006 0.00013 -0.00004 -0.00005 -0.00008 -0.00010 0.00013 -0.00002 0.00013 0.00002 0.00000 0.00007 -0.00009 0.00008 -0.00001 0.00003 0.00007 -0.00006 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00002 0.00005 0.00001 0.00001 0.00001 0.00009 -0.00003 -0.00014 0.00024 -0.00005 -0.00001 0.00001 0.00000 0.00010 0.00004 -0.00013 0.00003 0.00005 -0.00007 0.00003 -0.00005 0.00003 -0.00009 0.00010 -0.00029 -0.00014 0.00038 0.00003 -0.00006 0.00006 -0.00001 -0.00005 0.00003 0.00002 -0.00017 0.00023 -0.00006 -0.00011 -0.00020 -0.00009 0.00007 0.00029 0.00002 0.00000 -0.00011 0.00012 0.00000 -0.00012 0.00012 0.00000 0.00005 -0.00006 0.00002 0.00004 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0.00003 0.00005 -0.00009 -0.00007 0.00009 -0.00001 0.00008 -0.00005 -0.00001 -0.00003 -0.00003 0.00000 0.00013 0.00004 -0.00012 0.00007 -0.00011 0.00004 0.00002 -0.00008 0.00000 0.00000 0.00012 -0.00005 -0.00014 -0.00013 -0.00012 0.00024 0.00000 0.00018 -0.00003 -0.00003 0.00006 -0.00001 0.00000 0.00001 -0.00004 0.00010 -0.00006 -0.00006 0.00008 -0.00002 -0.00006 -0.00003 0.00010 0.00031 0.00044 0.00051 -0.00039 -0.00029 0.00043 0.00053 0.00019 0.00056 -0.00058 -0.00022 -0.00106 -0.00110 -0.00122 -0.00011 -0.00015 -0.00027 0.00030 -0.00017 0.00006 -0.00003 -0.00054 -0.00098 -0.00066 -0.00110 -0.00053 -0.00014 -0.00002 0.00037 -0.00041 -0.00055 -0.00038 -0.00099 -0.00112 -0.00096 0.00001 -0.00008 0.00012 0.00002 0.00003 0.00013 -0.00023 0.00007 0.00017 -0.00019 0.00003 0.00012 -0.00023 0.00002 0.00011 0.00011 0.00021 -0.00005 0.00013 -0.00014 0.00004 0.00002 0.00004 -0.00007 -0.00006 0.00004 0.00006 -0.00014 -0.00012 0.00005 -0.00013 0.00004 -0.00015 -0.00009 0.00010 -0.00010 0.00008 0.00001 0.00039 -0.00036 -0.00009 -0.00004 0.00017 -0.00001 -0.00005 -0.00030 -0.00004 0.00014 0.00006 0.00020 0.00008 -0.00045 0.00000 0.00001 0.00010 -0.00001 0.00002 0.00010 -0.00009 -0.00003 -0.00015 -0.00007 -0.00004 -0.00002 0.00001 0.00004 0.00000 -0.00003 0.00000 0.00008 -0.00001 -0.00029 0.00050 0.00003 -0.00011 0.00003 0.00009 0.00013 0.00008 -0.00022 -0.00005 0.00013 -0.00009 0.00011 -0.00010 0.00002 -0.00011 0.00008 -0.00029 0.00000 0.00042 -0.00009 0.00001 -0.00004 0.00004 -0.00003 -0.00005 0.00002 -0.00017 0.00036 -0.00011 -0.00024 -0.00033 -0.00022 0.00031 0.00029 0.00019 -0.00003 -0.00014 0.00018 -0.00001 -0.00012 0.00013 -0.00004 0.00015 -0.00012 -0.00003 0.00012 -0.00008 -0.00004 -0.00003 0.00008 0.00128 0.00131 0.00124 -0.00038 0.00002 0.00092 0.00132 -0.00006 0.00040 -0.00127 -0.00081 -0.00306 -0.00332 -0.00348 -0.00156 -0.00182 -0.00198 0.00006 -0.00001 0.00021 -0.00017 -0.00057 -0.00113 -0.00066 -0.00123 -0.00029 0.00020 -0.00023 0.00026 -0.00124 -0.00121 -0.00099 -0.00131 -0.00128 -0.00106 0.00005 -0.00008 0.00049 0.00036 -0.00098 -0.00063 -0.00122 -0.00096 -0.00061 -0.00120 -0.00083 -0.00048 -0.00107 -0.00007 0.00006 0.00005 0.00019 0.00005 0.00016 -0.00007 0.00004 0.00001 0.00001 -0.00011 -0.00011 0.00003 0.00009 -0.00009 -0.00003 0.00003 -0.00005 0.00003 -0.00006 -0.00005 0.00003 -0.00011 -0.00002 2.65376 2.76115 1.89244 2.45344 2.46328 2.63105 2.67338 2.79734 2.62331 2.58658 2.69923 2.67388 2.84246 2.77782 2.92516 2.09521 2.08780 2.68976 2.69092 2.07868 2.08186 2.07580 2.08404 2.10233 2.66319 2.06752 2.65947 2.06696 2.65679 2.06608 2.65862 2.06611 1.83905 1.84980 2.20670 2.21472 1.87859 2.15497 2.04915 2.07899 1.88577 2.12010 2.27691 1.93306 2.20991 2.14022 2.16561 1.87731 2.23913 1.95784 1.90168 1.91494 1.90297 1.93711 1.84555 2.14594 2.05817 2.07763 1.89067 1.93969 1.91345 1.92384 1.91517 1.88109 1.96541 1.84791 1.93905 1.90718 1.91100 1.89081 2.10686 2.10303 2.07224 2.10966 2.07532 2.09821 2.06514 2.12216 2.09576 2.06333 2.12301 2.09685 2.06895 2.07079 2.14339 1.01926 3.10237 -1.13167 -0.01886 3.12168 2.96566 -0.17698 -3.07352 0.02077 0.22609 -2.96280 -0.23903 1.87693 -2.32855 2.71341 -1.45381 0.62389 0.00412 3.11839 0.00936 -3.13123 -3.09902 0.10004 0.05484 -3.02929 -0.01566 3.07602 -3.12663 -0.03495 0.31107 -1.79767 2.47260 -2.86467 1.30978 -0.70314 -0.62096 2.57893 2.51947 -0.56383 -1.05806 -3.10638 1.10843 1.04993 -0.99839 -3.06677 3.07602 1.02770 -1.04067 -3.10702 -0.01543 -0.02435 3.06725 3.11133 -0.02737 0.02569 -3.11301 0.00484 3.12972 -3.08763 0.03726 -0.00740 3.13623 3.13126 -0.00829 -3.13774 0.01436 0.02030 -3.11078 3.13903 -0.01309 -0.00458 3.12650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000027 0.006807 0.001322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.166102e-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 R30 R31 R32 1 2 2 3 4 5 5 5 6 6 7 8 8 9 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 14 31 7 7 9 10 13 8 9 10 10 11 12 14 20 21 15 16 22 23 24 25 26 17 27 18 28 19 29 19 30 1.4043 1.4609 1.0016 1.2984 1.3035 1.3922 1.4147 1.4803 1.3884 1.3688 1.4283 1.4149 1.5041 1.4699 1.5482 1.1087 1.1048 1.4233 1.424 1.1 1.1016 1.0985 1.1028 1.1126 1.4093 1.0941 1.4073 1.0938 1.4059 1.0933 1.4069 1.0933 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 14 9 9 10 8 3 3 4 6 6 10 5 5 6 5 5 7 8 8 8 14 14 20 9 9 15 5 5 5 22 22 23 2 2 2 11 11 25 12 12 17 12 12 18 15 15 19 16 16 19 1 1 17 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 10 13 13 9 4 10 10 10 11 11 6 12 12 7 8 8 14 20 21 20 21 21 15 16 16 22 23 24 23 24 24 11 25 26 25 26 26 17 27 27 18 28 28 19 29 29 19 30 30 17 18 18 105.3653 105.9868 126.4513 126.8657 107.6336 123.4774 117.4063 119.1123 108.0393 121.4682 130.4698 110.7588 126.6107 122.6305 124.0742 107.5681 128.2919 112.1827 108.9539 109.7347 109.0323 110.9643 105.7474 122.9526 117.9269 119.0375 108.3292 111.1391 109.6319 110.2378 109.7109 107.7849 112.6237 105.8965 111.1118 109.2558 109.4759 108.3245 120.7161 120.5029 118.7203 120.8752 118.9137 120.2109 118.3261 121.5819 120.0851 118.2219 121.6326 120.1454 118.5449 118.6494 122.803 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 10 10 13 13 9 9 13 13 9 9 9 10 10 10 9 9 8 8 3 3 4 4 6 6 11 11 6 6 6 10 10 10 5 5 6 6 8 8 8 20 20 20 21 21 21 9 9 16 16 9 9 15 15 12 12 27 27 12 12 28 28 15 15 29 29 16 16 30 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 13 13 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 25 26 6 12 6 12 7 8 7 8 22 23 24 22 23 24 10 11 5 12 5 8 5 8 5 7 5 7 14 20 21 14 20 21 15 16 15 16 2 25 26 2 25 26 2 25 26 17 27 17 27 18 28 18 28 19 29 19 29 19 30 19 30 1 18 1 18 1 17 1 58.326 177.6777 -64.9108 -1.0585 178.8584 169.8675 -10.2155 -176.0965 1.1668 13.0269 -169.7098 -13.5202 107.7307 -133.2164 155.5561 -83.193 35.8599 0.2329 178.6711 0.5242 -179.3966 -177.5278 5.797 3.1802 -173.495 -0.8806 176.2311 -179.1295 -2.0178 17.8938 -102.9291 141.7263 -164.0584 75.1187 -40.2259 -35.581 147.7666 144.3267 -32.3257 -60.566 -177.9466 63.5782 60.2117 -57.1689 -175.6442 176.2909 58.9103 -59.5649 -178.015 -0.8873 -1.398 175.7297 178.2635 -1.5778 1.4762 -178.365 0.2766 179.3192 -176.9015 2.1411 -0.426 179.6877 179.4131 -0.4731 -179.7812 0.8261 1.1614 -178.2313 179.8561 -0.7518 -0.256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.14510319999982 AuxInfo=1/0/N:13,15,16,17,18,11,14,12,19,8,9,10,1,6,5,7,2,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1/rA:31FOO1O1NN2NC3C3C3CC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;s6;s5s6;s5s7s8;s8;s9;s5;s2s11;s12;s12;s15;s16;s1s17s18;s11;s11;s13;s13;s13;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.820146 0.000000 9.971357 4.708670 0.000000 8.949751 5.903729 2.195296 0.000000 6.425079 4.657474 3.570153 2.782944 0.000000 6.420792 3.170608 4.263289 4.536405 2.220844 0.000000 8.860197 4.786529 1.264701 1.264702 2.437022 3.640810 0.000000 7.640721 2.938974 2.942736 3.629260 2.172535 1.372485 2.531639 0.000000 5.571620 4.220345 4.501263 4.112473 1.368921 1.316453 3.553441 2.131633 0.000000 7.676974 3.993658 2.306034 2.306021 1.366340 2.266683 1.399834 1.375198 2.206784 0.000000 8.887410 2.416700 3.026014 4.476495 3.618733 2.466936 3.225637 1.472191 3.533198 2.566088 0.000000 4.129059 5.232799 5.899348 5.226464 2.474028 2.449866 4.871025 3.539260 1.442561 3.593319 4.872904 0.000000 6.329558 5.979201 4.257117 2.676153 1.447030 3.612908 2.994300 3.585502 2.511748 2.509345 4.992027 3.015331 0.000000 9.532502 1.421767 3.555377 5.117889 4.458451 3.334293 3.918670 2.520579 4.368045 3.439394 1.539300 5.631005 5.765919 0.000000 3.637981 6.326927 6.692650 5.941704 3.335394 3.318673 5.661167 4.396867 2.456913 4.444068 5.669048 1.394786 3.659594 6.646095 0.000000 3.638124 5.467661 6.691446 5.940499 3.335552 3.319782 5.660402 4.397930 2.457797 4.444423 5.669626 1.394853 3.658628 6.112436 2.415908 0.000000 2.367941 7.428996 8.046979 7.160000 4.597159 4.587364 6.977393 5.740514 3.735145 5.781722 6.994988 2.415808 4.688977 7.892138 1.394805 2.789547 0.000000 2.368313 6.712368 8.046026 7.159045 4.597353 4.588261 6.976825 5.741402 3.735832 5.782062 6.995522 2.416007 4.688293 7.448343 2.789819 1.394811 2.416003 0.000000 1.339360 7.596408 8.644570 7.696772 5.112719 5.105315 7.549741 6.306371 4.232261 6.345903 7.571726 2.789700 5.126453 8.242678 2.415967 2.415954 1.394784 1.395026 0.000000 8.804377 2.641366 4.024430 5.404926 4.203709 2.571557 4.178949 2.090135 3.807914 3.362935 1.098166 4.985982 5.626128 2.153122 5.616762 5.838816 6.889630 7.071905 7.529967 0.000000 9.682008 3.355417 2.492148 4.265151 4.033268 3.318103 3.022547 2.130525 4.222852 2.798140 1.094498 5.615195 5.279465 2.166363 6.302255 6.518388 7.672346 7.850916 8.356168 1.748397 0.000000 5.346713 6.491618 5.312773 3.756978 2.099553 3.925394 4.057067 4.244565 2.645172 3.389251 5.707250 2.575046 1.091619 6.476156 3.067083 3.066484 3.867264 3.866870 4.210542 6.215462 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7.343153 3.462374 6.409602 6.895092 3.930501 2.188609 3.451095 1.093341 2.172493 7.974665 8.113303 5.685697 7.049104 7.158024 7.864443 6.512199 5.023126 2.531191 4.338060 0.000000 7.141361 1.001627 5.318232 6.222366 4.187070 1.949978 5.121894 2.591798 3.199526 3.905231 2.629950 3.868022 5.625305 1.978144 5.088751 3.774155 6.008590 4.937293 5.916752 3.006636 3.648090 5.859477 6.160180 6.208516 2.866956 2.384197 5.536150 3.159307 6.988605 5.320082 0.000000 0.6007954 0.2091300 0.1590090 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8395 LenP2D= 27454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.97D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -952.536728774670 -952.578513533503 -0.041784758833 -952.614926081781 -0.036412548277 -950.703533829470 1.911392252311 -952.859298745427 -2.155764915957 -952.546705569799 0.312593175629 -952.895839357221 -0.349133787422 -952.953823064042 -0.057983706821 -952.960617891739 -0.006794827696 -952.966143422752 -0.005525531014 -952.966213046524 -0.000069623772 -952.966221172861 -0.000008126337 -952.966165314934 0.000055857928 -952.966164448043 0.000000866891 -952.966165471893 -0.000001023851 -952.966165080349 0.000000391545 -952.966165661434 -0.000000581085 -952.966165737157 -0.000000075723 -952.966165737476 -0.000000000319 -952.966165737478 -0.000000000001 -952.966165737530 -0.000000000053 -952.966165738 21 9.502900102874e+02 -5.062038703188e+03 1.742886870914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10592077e+00 -1.54367658e-02 -5.49464565e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.047640323 -0.000700026 0.003096971 0.012398108 -0.007837757 0.027659948 -0.036783473 -0.025636343 -0.010280636 0.015620577 0.042553957 0.014332867 0.026331883 0.022656674 0.009521098 -0.016766227 -0.029434625 -0.012770323 -0.002061813 -0.004825855 -0.001636916 -0.026691019 -0.035374137 -0.014373689 0.013531776 0.017753369 0.007540458 -0.003139121 0.001579023 0.001602041 -0.014572215 -0.004187308 -0.011966862 0.002221619 0.002609323 0.000840417 0.009014440 0.009538726 0.003608713 -0.007188249 0.008712979 -0.007007816 0.004281457 0.002811104 -0.008111214 0.002772359 -0.002635003 0.009090011 0.009928924 0.003978790 -0.012565630 0.008154444 -0.004291735 0.013331509 -0.042967017 0.000446851 -0.002639691 0.003425754 -0.005402838 -0.002724267 -0.005462504 0.005630434 0.000702523 0.006805458 -0.005238720 -0.001174104 -0.002800593 0.007977767 0.003162270 -0.002746916 0.008332209 0.001711360 -0.012261892 0.000391201 -0.006184873 0.000360392 0.002405836 0.004290612 -0.003244521 0.000668261 -0.003727295 -0.003795031 -0.001587913 0.002794444 0.004689333 0.001188793 -0.004126441 0.004001417 -0.001630032 0.004581389 0.009302326 -0.010453004 -0.008576870 0.047640323 0.013638489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.003365277672 -953.003377522920 -0.000012245248 -953.003377432674 0.000000090246 -953.003377556836 -0.000000124162 -953.003377581977 -0.000000025141 -953.003377609158 -0.000000027181 -953.003377610384 -0.000000001226 -953.003377610457 -0.000000000073 -953.003377610457 0.000000000000 -953.003377610 9 9.487486173357e+02 -5.013256976715e+03 1.719184827783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.298320 -18.803381 -18.803240 -18.731056 -14.223759 -14.111879 -14.032649 -10.021139 -10.013667 -10.012528 -9.981617 -9.967761 -9.964044 -9.954873 -9.949148 -9.949030 -9.947077 -9.939286 -9.915428 -1.127961 -1.114226 -0.988737 -0.955957 -0.905140 -0.861466 -0.826937 -0.783061 -0.732821 -0.723702 -0.713555 -0.686924 -0.651488 -0.605843 -0.597480 -0.572420 -0.553536 -0.541886 -0.514506 -0.498816 -0.489950 -0.482965 -0.469680 -0.457621 -0.446660 -0.443915 -0.438662 -0.429208 -0.420785 -0.417614 -0.412836 -0.398119 -0.396824 -0.380357 -0.370436 -0.366466 -0.355457 -0.344323 -0.337741 -0.330835 -0.291652 -0.286077 -0.271563 -0.270956 -0.270278 -0.265303 -0.244366 -0.240298 -0.233818 -0.199240 -0.143387 -0.091019 -0.079796 -0.029548 -0.012082 0.024218 0.043925 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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 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|31 H 1S|2S 1.13099 0.86131 1.02706 0.91624 1.10285 1.40774 1.40460 0.34412 0.49685 0.50045 1.13234 0.85950 0.94448 0.90549 1.01113 1.18053 1.24999 0.23584 0.45065 0.48506 1.13277 0.85882 0.99085 0.93663 0.92473 1.28461 1.07453 0.21915 0.39954 0.38460 1.13276 0.85884 0.98828 0.93602 1.33989 0.88697 1.06128 0.43011 0.20609 0.38663 1.15922 0.83098 0.83055 0.71339 0.96565 0.98995 1.11641 0.08920 0.08860 0.40086 1.15975 0.83027 0.87713 0.80532 0.92095 1.10460 0.90233 -0.02279 0.31013 0.31896 1.15961 0.83053 0.89004 0.63316 0.97499 0.96736 0.98355 0.11752 0.10182 0.30413 1.17444 0.81390 0.77034 0.36700 0.88726 0.89321 0.76869 -0.10651 0.00893 0.19534 1.17436 0.81400 0.77434 0.31172 0.92852 0.80806 0.82382 -0.07806 0.09652 0.21618 1.17421 0.81408 0.75517 0.30003 0.76983 0.89081 0.93970 -0.03869 0.02367 0.20846 1.17422 0.81417 0.72618 0.64567 0.88884 0.87575 0.93163 0.15549 0.07268 0.20797 1.17430 0.81392 0.75029 0.45420 0.88767 0.88237 0.85391 -0.09229 -0.03116 -0.00010 1.17423 0.81436 0.73736 0.71946 0.95065 0.77038 0.97414 0.19048 0.08108 0.22308 1.17441 0.81424 0.74078 0.61931 0.84041 0.85577 0.88378 0.14350 0.11456 0.14766 1.17438 0.81401 0.75256 0.55243 0.91521 0.86266 0.83391 0.00480 0.19821 0.19061 1.17440 0.81398 0.75568 0.56736 0.93197 0.85395 0.81721 0.08376 0.15173 0.18286 1.17434 0.81413 0.74982 0.55282 0.93363 0.86033 0.84009 0.11484 0.16036 0.18856 1.17434 0.81412 0.75083 0.55304 0.91708 0.87431 0.84100 0.05941 0.18759 0.19837 1.17456 0.81398 0.78459 0.31996 0.68771 0.90729 0.88283 0.00801 0.01892 0.06387 0.50340 0.24351 0.50442 0.24850 0.51070 0.23914 0.50837 0.23116 0.50659 0.21838 0.51681 0.26428 0.51382 0.30363 0.51625 0.22646 0.51061 0.21679 0.50861 0.22623 0.50806 0.22511 0.46851 0.15908 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 31 F O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.192228 -0.455019 -0.206228 -0.226866 -0.184822 -0.206646 0.037266 0.227397 0.130541 0.162742 -0.492609 0.306912 -0.635204 -0.334415 -0.298762 -0.332897 -0.388929 -0.370102 0.338277 0.253088 0.247086 0.250153 0.260463 0.275030 0.218916 0.182550 0.257295 0.272604 0.265166 0.266832 0.372407 0.00000 1.50438021e+00 1.03183756e+00 6.05560512e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8238 2.6227 1.5392 4.8855 -129.2934 -124.3828 -106.7790 10.6150 -7.3046 -4.7472 -9.1417 -4.2311 13.3727 10.6150 -7.3046 -4.7472 28.8553 64.0618 16.8654 80.1407 -40.4861 15.3017 17.2215 2.0961 31.3320 -19.3140 -6237.7533 -2404.1534 -297.8023 461.7817 -344.4730 84.7234 134.2410 -187.1238 145.3161 -1336.0513 -932.5970 -382.1615 32.3572 -118.3017 31.2326 0 -953.0033776 9.899E-9 5.518E-5 -6.7966092,-3.1456887,9.9422979,7.8919849,-5.4308239,-3.5294265 C01 [X(C12H12F1N3O3)] 1.5043802 1.0318376 0.6055605 @ 0.000044728 -0.000006478 0.000001071 0.000193644 0.000007324 -0.000064154 0.000037593 0.000036032 0.000000846 -0.000018518 -0.000016412 0.000008885 -0.000106379 0.000061121 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253.14510319999982 AuxInfo=1/0/N:13,15,16,17,18,11,14,12,19,8,9,10,1,6,5,7,2,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1/rA:31FOO1O1NN2NC3C3C3CC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;s6;s5s6;s5s7s8;s8;s9;s5;s2s11;s12;s12;s15;s16;s1s17s18;s11;s11;s13;s13;s13;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000149331 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H12FN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.14510319999982 0 1 AuxInfo=1/0/N:13,15,16,17,18,11,14,12,19,8,9,10,1,6,5,7,2,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1/rA:31FOO1O1NN2NC3C3C3CC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;s6;s5s6;s5s7s8;s8;s9;s5;s2s11;s12;s12;s15;s16;s1s17s18;s11;s11;s13;s13;s13;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22390.inp" -scrdir="/scratch/" chk=000149331-Freq.chk nprocshared=4 mem=7GB #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 000149331 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 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000310 0.000063 0.018612 0.006223 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.055367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1392.3201634724 214 504 214 69 69 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 31 31 31 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 0 253.14510319999982 AuxInfo=1/0/N:13,15,16,17,18,11,14,12,19,8,9,10,1,6,5,7,2,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1/rA:31FOO1O1NN2NC3C3C3CC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;s6;s5s6;s5s7s8;s8;s9;s5;s2s11;s12;s12;s15;s16;s1s17s18;s11;s11;s13;s13;s13;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.090615 0.000000 10.201513 5.422641 0.000000 9.328783 6.655543 2.291735 0.000000 6.638636 4.933443 3.653030 2.856011 0.000000 6.477069 2.763120 4.239299 4.591796 2.272137 0.000000 9.142948 5.463293 1.298352 1.303533 2.511085 3.661310 0.000000 7.771919 3.013988 2.905268 3.699024 2.282924 1.388354 2.558644 0.000000 5.676139 4.089631 4.553805 4.194742 1.392202 1.368778 3.619633 2.225403 0.000000 7.871048 4.409306 2.330865 2.356031 1.414694 2.268518 1.428298 1.414923 2.241534 0.000000 8.985923 2.504243 2.981290 4.566017 3.762472 2.523859 3.276523 1.504058 3.659488 2.650793 0.000000 4.207743 4.857390 6.003895 5.393092 2.557292 2.490784 5.001505 3.636646 1.469915 3.676653 4.986888 0.000000 6.679395 6.403306 4.398736 2.803852 1.480316 3.695501 3.114622 3.717281 2.564855 2.589495 5.157021 3.155420 0.000000 8.864849 1.460934 4.488257 6.014953 4.730165 2.853300 4.743314 2.533243 4.199511 3.901660 1.548162 5.254981 6.175973 0.000000 3.695962 6.076380 6.745764 5.714624 3.155338 3.726320 5.611415 4.718751 2.542138 4.462516 6.128743 1.423305 3.208290 6.544010 0.000000 3.694817 4.738726 6.922717 6.591402 3.743552 2.953930 6.054460 4.279969 2.479716 4.661978 5.409110 1.423982 4.425254 5.270541 2.453778 0.000000 2.415662 7.006380 8.147872 7.080918 4.541048 4.896765 7.014221 6.015328 3.825718 5.851260 7.375974 2.461950 4.470007 7.618537 1.409334 2.834700 0.000000 2.417833 5.876034 8.294529 7.808815 4.969511 4.333688 7.374396 5.674491 3.783759 6.004626 6.784975 2.462750 5.414764 6.549099 2.837443 1.407340 2.469617 0.000000 1.404301 6.893236 8.799725 7.985563 5.255122 5.106404 7.753376 6.380705 4.271958 6.469521 7.625313 2.803457 5.397277 7.590424 2.417237 2.415073 1.405893 1.406897 0.000000 9.459384 2.760807 3.050776 4.714025 4.212356 3.124121 3.477854 2.138874 4.186147 3.069362 1.108735 5.495342 5.578781 2.178442 6.496635 6.032188 7.757821 7.369939 8.107689 0.000000 9.785463 3.454953 2.494143 4.399724 4.165180 3.344687 3.110651 2.145925 4.324949 2.888843 1.104811 5.714783 5.414000 2.200306 6.849395 6.164693 8.134905 7.562421 8.411385 1.764877 0.000000 5.788477 6.725125 5.396568 3.884788 2.103671 3.963276 4.138885 4.316324 2.666654 3.417387 5.802931 2.733670 1.099982 6.621452 2.601920 3.898779 3.683927 4.695551 4.572117 6.313050 6.132912 0.000000 7.010257 6.923579 4.642658 2.780376 2.140350 4.319177 3.357018 4.272742 3.213456 3.081224 5.661678 3.720168 1.101618 6.785882 3.439118 5.099868 4.660398 5.998510 5.782885 5.888860 5.959983 1.806062 0.000000 7.549094 6.902471 4.134942 2.405595 2.119141 4.273990 2.914135 4.035981 3.327950 2.780872 5.351546 4.054720 1.098513 6.450844 4.229714 5.198631 5.436088 6.223243 6.288704 5.844285 5.384015 1.797714 1.777514 0.000000 9.893143 2.057475 4.921943 6.716848 5.733303 3.935714 5.416879 3.474339 5.280077 4.775405 2.176975 6.347119 7.169464 1.102846 7.620813 6.333207 8.690188 7.577973 8.642242 2.483495 2.522297 7.672051 7.740616 7.386966 0.000000 8.647490 2.131449 4.827469 6.218967 4.783437 2.955959 4.991234 2.815125 4.201710 4.088321 2.187057 5.161378 6.150543 1.112582 6.537207 5.000020 7.550577 6.257115 7.400074 3.097210 2.534693 6.480455 6.907908 6.340317 1.796008 0.000000 4.571582 6.479701 6.405951 5.129415 2.953828 4.039554 5.213142 4.775637 2.793429 4.259312 6.215004 2.191739 2.738949 6.861671 1.094105 3.450708 2.159911 3.930354 3.405125 6.462896 6.883902 2.332675 2.644962 3.810262 7.910837 6.964517 0.000000 4.586771 4.040654 6.700658 6.708060 3.957937 2.652662 5.995617 3.947820 2.663380 4.590441 4.866514 2.174898 4.863358 4.500328 3.440360 1.093782 3.928322 2.173957 3.413761 5.593372 5.591117 4.482563 5.643976 5.502971 5.529118 4.104420 4.350746 0.000000 2.640797 7.979101 8.843168 7.579412 5.263429 5.854130 7.661910 6.896916 4.727057 6.605319 8.282075 3.461536 4.972694 8.608935 2.189866 3.927566 1.093321 3.450689 2.170929 8.593367 9.033399 4.182749 4.967022 5.932182 9.673431 8.588614 2.508085 5.021157 0.000000 2.644869 6.177447 9.078725 8.743230 5.902666 5.015876 8.233173 6.370300 4.667214 6.841994 7.343153 3.462373 6.409602 6.895092 3.930500 2.188608 3.451095 1.093341 2.172493 7.974665 8.113303 5.685697 7.049103 7.158024 7.864443 6.512198 5.023127 2.531191 4.338060 0.000000 7.141361 1.001627 5.318232 6.222365 4.187070 1.949978 5.121893 2.591797 3.199526 3.905230 2.629949 3.868022 5.625304 1.978144 5.088750 3.774155 6.008590 4.937294 5.916752 3.006636 3.648090 5.859476 6.160179 6.208515 2.866956 2.384196 5.536150 3.159307 6.988604 5.320082 0.000000 C12H12FN3O3 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 0 253.14510319999982 AuxInfo=1/0/N:13,15,16,17,18,11,14,12,19,8,9,10,1,6,5,7,2,3,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.2,18.1,19.1/rA:31FOO1O1NN2NC3C3C3CC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;s6;s5s6;s5s7s8;s8;s9;s5;s2s11;s12;s12;s15;s16;s1s17s18;s11;s11;s13;s13;s13;s14;s14;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6007954 0.2091300 0.1590090 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= 9591 NPrTT= 49890 LenC2= 8395 LenP2D= 27454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.97D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -952.588713326690 -952.513198489257 0.075514837433 -952.500332487062 0.012866002195 -950.714037156430 1.786295330632 -950.714124117767 -0.000086961337 -948.874826099854 1.839298017913 -951.222835038970 -2.348008939116 -940.235757052457 10.987077986512 -952.580799831900 -12.345042779443 -952.208529839142 0.372269992758 -952.683524603488 -0.474994764346 -952.987048656269 -0.303524052781 -952.989110250427 -0.002061594158 -953.002377898574 -0.013267648148 -953.003143670276 -0.000765771701 -953.003337057231 -0.000193386955 -953.003370834850 -0.000033777619 -953.003373162004 -0.000002327154 -953.003373969077 -0.000000807073 -953.003374213750 -0.000000244673 -953.003374233840 -0.000000020090 -953.003374243511 -0.000000009671 -953.003374244564 -0.000000001053 -953.003374244711 -0.000000000146 -953.003374244738 -0.000000000027 -953.003374244712 0.000000000025 -953.003374245 26 9.487486207641e+02 -5.013256868840e+03 1.719184710358e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604899. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.04D-14 1.04D-09 XBig12= 9.18D+02 2.23D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.04D-14 1.04D-09 XBig12= 4.51D+02 7.50D+00. 93 vectors produced by pass 2 Test12= 1.04D-14 1.04D-09 XBig12= 1.84D+00 1.68D-01. 93 vectors produced by pass 3 Test12= 1.04D-14 1.04D-09 XBig12= 1.17D-03 2.94D-03. 77 vectors produced by pass 4 Test12= 1.04D-14 1.04D-09 XBig12= 1.77D-07 3.75D-05. 14 vectors produced by pass 5 Test12= 1.04D-14 1.04D-09 XBig12= 1.92D-11 7.61D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.04D-09 XBig12= 4.54D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 8.44D-15 Solved reduced A of dimension 465 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.217 11.705 180.981 2.412 -13.458 86.917 563.269 42.830 411.678 8.023 -39.468 149.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2290.500S 2017-07-30T19:28:38.000+02:00 -24.29832 -18.80338 -18.80324 -18.73105 -14.22376 -14.11189 -14.03267 -10.02114 -10.01368 -10.01252 -9.98162 -9.96776 -9.96404 -9.95487 -9.94914 -9.94902 -9.94707 -9.93928 -9.91543 -1.12796 -1.11423 -0.98874 -0.95596 -0.90513 -0.86147 -0.82693 -0.78306 -0.73282 -0.72370 -0.71356 -0.68693 -0.65149 -0.60584 -0.59748 -0.57242 -0.55354 -0.54189 -0.51450 -0.49882 -0.48995 -0.48297 -0.46968 -0.45762 -0.44666 -0.44392 -0.43866 -0.42921 -0.42079 -0.41761 -0.41284 -0.39812 -0.39683 -0.38036 -0.37043 -0.36646 -0.35545 -0.34432 -0.33774 -0.33083 -0.29166 -0.28608 -0.27156 -0.27096 -0.27028 -0.26531 -0.24437 -0.24030 -0.23382 -0.19924 -0.14339 -0.09102 -0.07980 -0.02955 -0.01209 0.02422 0.04392 0.04963 0.06578 0.06740 0.08146 0.08836 0.09196 0.09520 0.10908 0.11634 0.12271 0.12663 0.13233 0.13929 0.15378 0.15835 0.16326 0.16686 0.17488 0.18181 0.18579 0.19185 0.20734 0.21380 0.22097 0.22395 0.23298 0.24197 0.25237 0.26058 0.26372 0.27125 0.27794 0.28761 0.29840 0.30404 0.30462 0.30907 0.31893 0.32813 0.33501 0.33893 0.34662 0.35807 0.36203 0.36314 0.37141 0.37666 0.37807 0.38575 0.39692 0.40131 0.42748 0.43328 0.44166 0.45689 0.46896 0.47378 0.48264 0.49019 0.51199 0.52017 0.53207 0.54834 0.55702 0.56472 0.58445 0.60124 0.61593 0.62041 0.63267 0.63730 0.65141 0.67618 0.68418 0.71089 0.72047 0.74048 0.77120 0.77704 0.80460 0.82455 0.84842 0.85749 0.86186 0.88027 0.88337 0.88790 0.89777 0.92771 0.93443 0.93509 0.95024 0.95606 0.97732 0.99979 1.01588 1.03918 1.07186 1.07539 1.08338 1.09249 1.10978 1.12669 1.13268 1.16338 1.17660 1.20869 1.21081 1.22820 1.31696 1.33924 1.38673 1.41119 1.45706 1.50409 1.57098 1.68015 1.73520 1.90657 22.25148 22.37167 22.44723 22.51251 22.52864 22.53610 22.54994 22.62785 22.64219 22.65208 22.67104 22.73626 31.32963 31.44020 31.54959 41.44969 41.52335 41.54662 52.96547 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 31 F O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.192224 -0.455040 -0.206243 -0.226849 -0.184729 -0.206682 0.037224 0.227466 0.130271 0.162801 -0.492534 0.307028 -0.635111 -0.334368 -0.298759 -0.332974 -0.388931 -0.370134 0.338195 0.253082 0.247083 0.250129 0.260448 0.274998 0.218901 0.182541 0.257294 0.272639 0.265174 0.266858 0.372444 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 O O N N N C C C C C C C C C C C C -0.192224 -0.082596 -0.206243 -0.226849 -0.184729 -0.206682 0.037224 0.227466 0.130271 0.162801 0.007631 0.307028 0.150464 0.067075 -0.041464 -0.060334 -0.123758 -0.103276 0.338195 0.00000 1.45470485e+00 -1.06858457e+00 -6.60957910e-01 2.76216699e+02 1.17052100e+01 1.80980783e+02 2.41177185e+00 -1.34582156e+01 8.69167123e+01 -4.5289 -2.7670 -1.0076 -0.0006 0.0004 0.0008 33.4789 44.7624 46.8082 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 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|A|A|A 33.4066 44.7615 46.7992 56.2293 67.7819 117.6041 130.6424 162.0225 184.7721 194.1289 207.0931 243.1179 254.5143 290.6994 296.6861 348.6904 365.8706 398.3680 416.4069 418.9588 439.3456 453.5783 516.3567 571.3155 610.4050 618.4642 632.0539 666.5453 675.5746 708.2349 710.9093 740.6865 753.4546 772.3533 812.1596 822.2917 843.9458 847.6460 932.6978 953.9644 970.6798 1001.8989 1004.5512 1041.6397 1045.7525 1058.0789 1108.6056 1112.0999 1124.7938 1160.4131 1179.0654 1194.0101 1203.0033 1209.6056 1250.2451 1293.2024 1299.6642 1307.0572 1333.1863 1339.7892 1356.0224 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