Gaussian 09 GINC-KIMIK2025 CBGUSER 000203078 EM64L-G09RevD.01 6-Nov-2017 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 191.14020319999992 0 1 AuxInfo=1/0/N:11,15,13,12,7,8,4,14,9,10,6,5,1,2,3/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3/rA:28FNNCC3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s5;s2s4;s2s6;s5;s3s9;s4;s9;s10;s1s12;s13s14;s4;s7;s7;s8;s8;s2;s3;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22406.inp" -scrdir="/scratch/" chk=000203078.chk nprocshared=4 mem=7GB #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 000203078 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 19 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 1 18.9984033 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 1.0078250 1 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 4 5 5 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 14 7 8 21 6 10 22 5 7 11 16 6 9 8 17 18 19 20 10 12 13 23 24 25 14 26 15 27 15 28 1.3375 1.4974 1.5009 1.0269 1.4083 1.4107 0.9993 1.492 1.5553 1.5322 1.1195 1.3897 1.4371 1.491 1.1119 1.1108 1.1143 1.1174 1.4428 1.406 1.4076 1.0955 1.0931 1.0998 1.3846 1.0871 1.3846 1.086 1.4172 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 7 7 8 6 6 10 5 5 5 7 7 11 4 4 6 3 3 5 2 2 2 4 4 17 2 2 2 6 6 19 5 5 10 3 3 9 4 4 4 23 23 24 9 9 14 10 10 15 1 1 12 13 13 14 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 21 21 10 22 22 7 11 16 11 16 16 6 9 9 5 8 8 4 17 18 17 18 18 6 19 20 19 20 20 10 12 12 9 13 13 23 24 25 24 25 25 14 26 26 15 27 27 12 15 15 14 28 28 113.7697 108.7673 108.3253 107.7657 126.5247 125.6654 108.7198 110.6633 109.3055 111.3368 107.868 108.8862 122.2624 130.0516 107.6761 109.9076 124.4491 125.6248 111.782 106.7298 112.7804 109.3059 108.7862 107.2999 109.8572 113.2179 106.0162 109.7598 110.6631 107.2396 106.8192 133.8116 119.3691 107.8285 129.9228 122.2481 111.2512 111.7991 110.465 108.2223 107.2933 107.6262 116.6302 120.62 122.7497 117.7675 120.9437 121.2887 118.3279 116.9991 124.673 119.3121 120.7608 119.9271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 8 8 8 21 21 21 7 7 7 21 21 21 10 10 22 22 6 6 22 22 7 7 11 11 16 16 5 5 5 11 11 11 16 16 16 5 5 5 7 7 7 16 16 16 4 4 9 9 4 4 6 6 3 3 3 5 5 5 5 5 12 12 5 5 10 10 3 3 9 9 9 9 26 26 10 10 27 27 1 1 12 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 6 6 6 6 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 17 18 4 17 18 6 19 20 6 19 20 5 8 5 8 9 13 9 13 6 9 6 9 6 9 2 17 18 2 17 18 2 17 18 23 24 25 23 24 25 23 24 25 3 8 3 8 10 12 10 12 2 19 20 2 19 20 3 13 3 13 14 26 14 26 15 27 15 27 1 15 1 15 14 28 14 28 13 28 13 28 -62.7474 177.7883 60.2061 176.4224 56.958 -60.6242 41.1751 -81.9213 160.7789 162.2526 39.1562 -78.1436 0.5616 179.074 178.2425 -3.2451 -0.4696 179.8257 -178.1757 2.1196 -20.0754 161.2183 102.4984 -76.2079 -137.5897 43.704 48.6786 166.6122 -76.5167 -73.4873 44.4464 161.3174 167.1032 -74.9631 41.908 53.0235 174.1483 -66.0265 174.0587 -64.8165 55.0087 -67.1394 53.9854 173.8105 -179.3852 2.124 -0.4244 -178.9153 178.9775 -1.1153 0.1256 -179.9672 170.1245 -64.7682 53.3986 -11.5964 113.511 -128.3222 0.2143 179.9465 -179.7089 0.0234 -179.8997 0.2103 -0.0016 -179.8916 179.642 -0.4018 -0.0257 179.9306 179.9894 -0.0175 -0.1231 179.87 0.0069 179.9584 -179.9492 0.0024 -179.9916 0.0564 0.0152 -179.9367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6319 LenP2D= 21748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.44D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00492 0.00663 0.01245 0.01309 0.01406 0.01570 0.01658 0.01728 0.01757 0.01999 0.02048 0.02088 0.02133 0.02157 0.02189 0.02698 0.03866 0.04334 0.04888 0.05015 0.05490 0.05673 0.05745 0.06194 0.06835 0.08259 0.08850 0.09143 0.09957 0.12029 0.14118 0.15508 0.15945 0.15994 0.16002 0.16006 0.16024 0.16097 0.17057 0.18765 0.22285 0.22811 0.23339 0.24115 0.24680 0.24864 0.24979 0.26679 0.26932 0.29438 0.30996 0.31673 0.31827 0.32037 0.32305 0.32386 0.32556 0.33049 0.33751 0.34251 0.34565 0.34967 0.35029 0.35240 0.35572 0.37704 0.41136 0.41756 0.42141 0.42643 0.43003 0.43855 0.44888 0.47007 0.48007 0.48328 0.51791 RFO step: Lambda=-1.00202455D-06. 1 2 0.00121921 0.00000087 0.00000327 0.00000321 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D77 D78 D79 D80 D81 D82 2.68122 2.80430 2.79705 1.93818 2.65242 2.65168 1.92258 2.86143 2.94079 2.93186 2.09827 2.63337 2.73821 2.84373 2.08859 2.11371 2.12099 2.09554 2.73051 2.68491 2.66500 2.08776 2.09123 2.08613 2.64405 2.06654 2.66625 2.06953 2.67608 2.06632 1.99614 1.97464 1.96349 1.90071 2.19269 2.18949 1.87854 1.95717 1.90778 1.94696 1.87688 1.89464 2.13496 2.28208 1.86614 1.91624 2.17957 2.18724 1.92622 1.88446 1.95878 1.91572 1.89552 1.88247 1.88074 1.97703 1.89844 1.90487 1.93657 1.86692 1.87194 2.33220 2.07901 1.86973 2.27657 2.13689 1.94218 1.93559 1.91058 1.88742 1.89039 1.89651 2.04235 2.13827 2.10257 2.05881 2.12597 2.09841 2.06384 2.04767 2.17167 2.07764 2.12124 2.08431 -1.19367 2.99562 0.92321 2.81056 0.71666 -1.35575 0.81185 -1.29711 2.91265 3.09626 0.98730 -1.08613 0.00472 3.12961 3.12136 -0.03694 -0.00110 3.14149 -3.11780 0.02479 -0.31745 2.82641 1.83026 -1.30907 -2.35096 0.79290 0.85417 2.92913 -1.29989 -1.29979 0.77517 2.82933 2.90781 -1.30042 0.75375 0.92055 3.02236 -1.16840 3.02918 -1.15220 0.94023 -1.18902 0.91278 3.00521 3.13706 0.01227 -0.00632 -3.13111 -3.13806 -0.00445 0.00553 3.13914 2.92967 -1.19992 0.85306 -0.23119 1.92241 -2.30780 -0.00273 3.13797 -3.13771 0.00299 -3.13507 0.00559 -0.00220 3.13846 3.13908 -0.00218 -0.00138 3.14054 -3.14098 -0.00001 0.00153 -3.14069 -0.00086 3.14121 3.14040 -0.00071 -3.14061 0.00051 0.00160 -3.14046 -0.00051 -0.00020 -0.00017 -0.00005 -0.00007 0.00006 0.00008 -0.00001 0.00005 -0.00003 -0.00005 0.00000 0.00005 0.00000 0.00002 0.00004 0.00004 0.00001 -0.00008 0.00008 0.00005 0.00005 0.00005 0.00003 0.00008 0.00005 0.00002 0.00003 0.00012 0.00004 0.00008 -0.00001 -0.00006 0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00003 0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00010 -0.00008 -0.00003 0.00000 -0.00003 0.00004 0.00012 0.00005 -0.00017 0.00007 -0.00001 -0.00007 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00005 0.00003 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00087 -0.00009 0.00022 0.00002 0.00006 0.00010 -0.00001 -0.00013 -0.00014 -0.00009 -0.00001 -0.00010 -0.00006 -0.00010 0.00006 0.00006 0.00000 0.00003 -0.00004 0.00009 0.00003 0.00004 -0.00005 0.00013 0.00005 0.00003 -0.00010 0.00004 0.00024 0.00002 0.00055 -0.00024 -0.00009 -0.00011 0.00017 -0.00006 0.00015 -0.00018 0.00018 -0.00005 -0.00037 0.00027 0.00015 -0.00017 0.00003 0.00005 0.00013 -0.00018 0.00035 -0.00013 0.00028 -0.00044 0.00004 -0.00014 0.00055 -0.00012 0.00002 -0.00014 -0.00010 -0.00022 0.00000 0.00009 -0.00009 0.00003 -0.00009 0.00005 0.00015 0.00020 0.00016 0.00000 -0.00034 -0.00020 0.00021 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0.00009 0.00003 0.00003 0.00012 0.00007 0.00046 0.00043 -0.00031 0.00014 -0.00002 -0.00012 -0.00021 -0.00013 0.00019 0.00024 0.00008 -0.00015 -0.00013 0.00000 0.00013 -0.00018 0.00009 0.00008 -0.00003 -0.00005 0.00022 0.00018 -0.00022 -0.00008 -0.00026 0.00054 -0.00030 0.00033 -0.00003 -0.00027 -0.00010 0.00019 -0.00009 0.00001 -0.00002 0.00001 0.00015 0.00006 -0.00015 0.00003 0.00000 -0.00009 0.00033 -0.00021 -0.00012 -0.00002 -0.00011 0.00012 0.00033 0.00013 -0.00046 0.00023 0.00006 -0.00029 -0.00025 -0.00041 -0.00040 -0.00065 -0.00081 -0.00081 0.00034 -0.00023 -0.00002 0.00109 0.00052 0.00073 0.00086 0.00035 0.00105 0.00054 -0.00134 -0.00026 -0.00153 -0.00045 -0.00037 -0.00011 -0.00030 -0.00004 -0.00045 -0.00019 -0.00002 0.00000 -0.00012 0.00014 0.00016 0.00003 0.00013 0.00015 0.00003 -0.00052 -0.00035 -0.00051 -0.00072 -0.00054 -0.00071 -0.00057 -0.00040 -0.00057 0.00019 0.00070 -0.00002 0.00049 -0.00103 -0.00083 -0.00080 -0.00060 0.00019 0.00088 0.00073 -0.00040 0.00029 0.00014 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-0.00124 -0.00069 0.00091 0.00027 0.00111 0.00046 -0.00121 -0.00039 -0.00141 -0.00060 -0.00150 0.00008 -0.00152 0.00007 -0.00132 0.00026 -0.00011 -0.00029 -0.00081 0.00022 0.00003 -0.00049 0.00014 -0.00004 -0.00056 -0.00043 -0.00002 -0.00020 -0.00060 -0.00019 -0.00037 -0.00077 -0.00036 -0.00054 0.00103 0.00167 -0.00023 0.00041 -0.00191 -0.00183 -0.00051 -0.00043 0.00091 0.00172 0.00115 0.00017 0.00098 0.00042 0.00106 0.00032 0.00098 0.00025 -0.00045 -0.00015 -0.00036 -0.00006 -0.00095 -0.00052 -0.00003 0.00040 0.00014 0.00028 -0.00016 -0.00002 -0.00007 0.00019 -0.00049 -0.00023 0.00008 -0.00018 -0.00006 -0.00032 2.67974 2.80334 2.79631 1.93795 2.65226 2.65191 1.92269 2.86128 2.94104 2.93163 2.09812 2.63336 2.73830 2.84371 2.08870 2.11385 2.12116 2.09560 2.73024 2.68510 2.66510 2.08790 2.09130 2.08626 2.64419 2.06667 2.66619 2.06960 2.67644 2.06642 1.99716 1.97485 1.96312 1.90075 2.19284 2.18931 1.87848 1.95685 1.90816 1.94714 1.87659 1.89476 2.13498 2.28191 1.86629 1.91611 2.17979 2.18715 1.92653 1.88428 1.95927 1.91546 1.89535 1.88225 1.88103 1.97745 1.89816 1.90505 1.93644 1.86643 1.87184 2.33249 2.07883 1.86977 2.27646 2.13695 1.94248 1.93585 1.91059 1.88745 1.89005 1.89623 2.04288 2.13769 2.10261 2.05876 2.12562 2.09880 2.06439 2.04788 2.17091 2.07803 2.12122 2.08394 -1.19214 2.99739 0.92508 2.81146 0.71780 -1.35451 0.81041 -1.29926 2.91105 3.09572 0.98605 -1.08682 0.00563 3.12987 3.12247 -0.03647 -0.00231 3.14110 -3.11921 0.02420 -0.31895 2.82649 1.82875 -1.30900 -2.35228 0.79316 0.85406 2.92883 -1.30070 -1.29958 0.77520 2.82884 2.90795 -1.30046 0.75318 0.92012 3.02234 -1.16860 3.02858 -1.15239 0.93986 -1.18979 0.91243 3.00467 3.13809 0.01394 -0.00655 -3.13070 -3.13998 -0.00628 0.00501 3.13871 2.93058 -1.19819 0.85422 -0.23101 1.92339 -2.30738 -0.00167 3.13829 -3.13672 0.00324 -3.13553 0.00544 -0.00256 3.13840 3.13813 -0.00270 -0.00141 3.14094 -3.14084 0.00027 0.00137 -3.14071 -0.00093 3.14140 3.13991 -0.00094 -3.14053 0.00033 0.00155 -3.14077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000515 0.000057 0.005926 0.001219 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.192108e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 4 5 5 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 14 7 8 21 6 10 22 5 7 11 16 6 9 8 17 18 19 20 10 12 13 23 24 25 14 26 15 27 15 28 1.4188 1.484 1.4801 1.0256 1.4036 1.4032 1.0174 1.5142 1.5562 1.5515 1.1104 1.3935 1.449 1.5048 1.1052 1.1185 1.1224 1.1089 1.4449 1.4208 1.4103 1.1048 1.1066 1.1039 1.3992 1.0936 1.4109 1.0951 1.4161 1.0935 -DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A54 7 7 8 6 6 10 5 5 5 7 7 11 4 4 6 3 3 5 2 2 2 4 4 17 2 2 2 6 6 19 5 5 10 3 3 9 4 4 4 23 23 24 9 9 14 10 10 15 1 1 12 13 13 14 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 21 21 10 22 22 7 11 16 11 16 16 6 9 9 5 8 8 4 17 18 17 18 18 6 19 20 19 20 20 10 12 12 9 13 13 23 24 25 24 25 25 14 26 26 15 27 27 12 15 15 14 28 28 114.3701 113.1385 112.4995 108.9028 125.6319 125.4484 107.6324 112.1374 109.308 111.5523 107.5371 108.5549 122.3244 130.7538 106.9217 109.7925 124.8801 125.3199 110.3641 107.9718 112.2298 109.7625 108.6054 107.8577 107.7582 113.2756 108.7729 109.1408 110.9576 106.9669 107.2544 133.6254 119.1188 107.1274 130.438 122.4346 111.2786 110.9013 109.4684 108.1412 108.3112 108.6621 117.0178 122.5139 120.4683 117.9611 121.809 120.2299 118.2495 117.3228 124.4277 119.0398 121.5383 119.4219 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 D77 D78 D79 D80 D81 8 8 8 21 21 21 7 7 7 21 21 21 10 10 22 22 6 6 22 22 7 7 11 11 16 16 5 5 5 11 11 11 16 16 16 5 5 5 7 7 7 16 16 16 4 4 9 9 4 4 6 6 3 3 3 5 5 5 5 5 12 12 5 5 10 10 3 3 9 9 9 9 26 26 10 10 27 27 1 1 12 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 6 6 6 6 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 17 18 4 17 18 6 19 20 6 19 20 5 8 5 8 9 13 9 13 6 9 6 9 6 9 2 17 18 2 17 18 2 17 18 23 24 25 23 24 25 23 24 25 3 8 3 8 10 12 10 12 2 19 20 2 19 20 3 13 3 13 14 26 14 26 15 27 15 27 1 15 1 15 14 28 14 28 13 28 13 -68.3925 171.6362 52.8959 161.0331 41.0618 -77.6786 46.5159 -74.3189 166.8824 177.4026 56.5679 -62.2309 0.2705 179.3132 178.8409 -2.1164 -0.063 179.9941 -178.6367 1.4204 -18.1884 161.9412 104.8664 -75.004 -134.6999 45.4297 48.9402 167.8266 -74.4784 -74.4726 44.4139 162.1088 166.605 -74.5085 43.1864 52.7437 173.1682 -66.9446 173.5595 -66.016 53.8712 -68.1259 52.2986 172.1858 179.7404 0.7029 -0.3621 -179.3997 -179.7979 -0.2551 0.3166 179.8593 167.858 -68.7502 48.8768 -13.246 110.1459 -132.2271 -0.1562 179.7923 -179.7773 0.1712 -179.6264 0.3203 -0.1263 179.8204 179.8561 -0.1249 -0.0792 179.9398 -179.9647 -0.0005 0.0875 -179.9484 -0.0494 179.9781 179.9319 -0.0406 -179.9436 0.0295 0.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.14020319999992 AuxInfo=1/0/N:11,15,13,12,7,8,4,14,9,10,6,5,1,2,3/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3/rA:28FNNCC3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s5;s2s4;s2s6;s5;s3s9;s4;s9;s10;s1s12;s13s14;s4;s7;s7;s8;s8;s2;s3;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.756248 0.000000 5.461648 3.794446 0.000000 5.661765 2.527733 3.713819 0.000000 4.934801 2.835921 2.290755 1.492037 0.000000 5.858776 2.448697 1.408341 2.524103 1.389704 0.000000 7.109245 1.497405 4.172658 1.555264 2.476794 2.787178 0.000000 7.326391 1.500897 2.565585 3.055377 2.562863 1.491017 2.511301 0.000000 3.597923 4.246141 2.306064 2.655351 1.437092 2.282391 3.866591 3.731300 0.000000 4.071181 4.678829 1.410679 3.779969 2.312305 2.277243 4.684825 3.716695 1.442783 0.000000 5.912750 3.156334 4.532709 1.532157 2.487378 3.444313 2.549586 3.899225 3.355560 4.500087 0.000000 2.337470 5.425373 3.629162 3.372992 2.615241 3.673111 4.796525 5.089046 1.405959 2.459274 3.810928 0.000000 3.613612 6.078942 2.553420 5.079111 3.659949 3.658924 6.069982 5.051750 2.496040 1.407594 5.696777 2.883596 0.000000 1.337546 6.609243 4.124691 4.723943 3.782038 4.581408 6.099440 6.063999 2.374661 2.734244 5.117841 1.384611 2.418071 0.000000 2.349180 6.920800 3.751273 5.456421 4.225606 4.617489 6.668849 6.088496 2.822525 2.390507 5.947063 2.481597 1.384627 1.417218 0.000000 5.359763 3.461432 4.370518 1.119539 2.141032 3.333403 2.177313 3.968798 2.900480 4.187665 2.170560 3.234759 5.356657 4.596488 5.515381 0.000000 7.813443 2.106439 5.237989 2.190573 3.428044 3.841029 1.111897 3.436836 4.773755 5.704367 2.674271 5.549858 7.078590 6.904149 7.593403 2.606303 0.000000 7.255311 2.182687 4.343902 2.182973 2.851429 3.081184 1.110786 2.819743 4.107885 4.851773 3.476950 5.010697 6.187248 6.256348 6.788756 2.380153 1.790173 0.000000 7.822101 2.193885 2.917068 3.752205 3.238599 2.142032 3.000484 1.114336 4.295639 4.132764 4.821315 5.647720 5.382270 6.549956 6.478472 4.481849 3.928464 2.900989 0.000000 7.890022 2.104015 2.861303 3.890454 3.331058 2.155850 3.410670 1.117449 4.358528 4.126194 4.421888 5.729770 5.357385 6.603852 6.487809 4.900484 4.191799 3.865190 1.796808 0.000000 8.732006 1.026883 4.583681 3.408458 3.805162 3.309194 2.070294 2.067933 5.213556 5.578087 4.026063 6.399220 6.967446 7.581762 7.861436 4.222687 2.358694 2.472913 2.360563 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4.898870 4.286067 5.330386 5.947707 4.954276 3.078356 2.863288 4.971956 0.000000 5.200593 4.078919 4.719797 2.207195 2.764843 3.896001 3.533700 4.655136 3.163874 4.394445 1.104793 3.269062 5.410374 4.506388 5.450969 2.583951 3.761259 4.361263 5.560450 5.186862 4.927948 5.654190 0.000000 6.721795 3.674284 5.645850 2.203800 3.500007 4.482632 2.878765 4.743910 4.397209 5.631492 1.106629 4.684545 6.823057 6.034563 6.991270 2.476686 2.572903 3.772127 5.545009 5.367701 4.261082 6.539401 1.790679 0.000000 6.675569 2.793569 4.526230 2.183435 2.847318 3.436284 2.758121 3.638004 3.828728 4.738003 1.103932 4.497002 5.967324 5.737935 6.394762 3.086664 2.885910 3.830031 4.647963 3.986546 3.481648 5.299433 1.790415 1.795859 0.000000 2.643153 5.590753 4.501634 3.293706 3.010987 4.282439 4.797181 5.585991 2.210164 3.482144 3.550324 1.093568 3.986018 2.169161 3.470005 2.939669 5.384782 5.045838 6.157254 6.311515 6.579105 5.479534 2.867663 4.163172 4.372754 0.000000 4.597296 6.617389 2.900909 6.015302 4.522027 4.220226 6.829487 5.475790 3.500649 2.194608 6.704154 3.988269 1.095148 3.433968 2.178515 6.363771 7.881151 6.869910 5.720330 5.607348 7.502536 2.878299 6.380236 7.764635 6.771844 5.081025 0.000000 2.622677 7.984196 4.718849 6.601459 5.357559 5.693763 7.801804 7.160843 3.939230 3.425358 7.081460 3.459570 2.190952 2.173098 1.093451 6.631359 8.734943 7.870882 7.517867 7.497617 8.975262 5.097436 6.432494 8.018463 7.430705 4.339842 2.534282 0.000000 1.2362992 0.3900503 0.3090339 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6311 LenP2D= 21670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.80D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -673.313527157086 -673.363543969594 -0.050016812508 -673.517517948274 -0.153973978679 -673.535166929870 -0.017648981596 -673.555373333766 -0.020206403896 -673.556949170264 -0.001575836498 -673.557037794425 -0.000088624161 -673.557050054243 -0.000012259819 -673.557072313201 -0.000022258957 -673.557072190296 0.000000122904 -673.557072606564 -0.000000416268 -673.557072698807 -0.000000092243 -673.557072707601 -0.000000008794 -673.557072707924 -0.000000000323 -673.557072707972 -0.000000000049 -673.557072707971 0.000000000001 -673.557072708 16 6.707013732640e+02 -3.515281553839e+03 1.199363254774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28526105e+00 1.30569498e+00 3.24347328e-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 9 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 1 0.046651955 -0.040511448 0.004001295 0.009023852 0.000832863 0.007372585 0.003657213 -0.026273603 0.002657852 -0.005855153 -0.005395690 0.007771632 -0.000915666 0.006555686 0.001505403 0.004219314 0.003079805 0.000541732 -0.003131027 -0.005311699 -0.002219557 -0.009302882 0.001518022 -0.010339956 -0.004906808 0.013730368 -0.002244561 -0.004062327 0.004780832 0.000099345 -0.000646538 -0.001060621 -0.007369693 -0.009023271 -0.001463061 0.000303767 -0.016186908 0.009953757 -0.000908679 -0.023262560 0.031625340 -0.003277204 0.008919282 -0.008611234 0.000783121 -0.003500116 0.002877557 -0.003499905 0.002449135 0.002266083 0.000487842 0.001179095 0.002321911 0.003642621 -0.000599161 0.001173032 0.002560175 0.002039663 0.000166072 0.004779502 -0.004589782 -0.000613599 -0.003622767 -0.001697401 0.016206935 -0.002299070 0.005795856 -0.002224106 -0.001722140 -0.004024458 -0.007728028 0.001792675 -0.001734124 0.002865870 -0.000843997 0.003175401 -0.005149206 0.000666333 0.002442941 0.005954704 -0.000726206 0.003884474 -0.001566542 0.000107856 0.046651955 0.009889762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.566077090460 -673.566110615570 -0.000033525110 -673.566109781061 0.000000834510 -673.566111190312 -0.000001409251 -673.566111194418 -0.000000004106 -673.566111207216 -0.000000012798 -673.566111207611 -0.000000000395 -673.566111207625 -0.000000000014 -673.566111207629 -0.000000000004 -673.566111208 9 6.702222039877e+02 -3.500505452490e+03 1.192311281279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 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 -24.253123 -14.043128 -13.987795 -9.971273 -9.941237 -9.938460 -9.937279 -9.921650 -9.912548 -9.907530 -9.905186 -9.905182 -9.903393 -9.893029 -9.872132 -1.078835 -0.899349 -0.832276 -0.770159 -0.730492 -0.696127 -0.676107 -0.666105 -0.622482 -0.591300 -0.556382 -0.546404 -0.535527 -0.490037 -0.482156 -0.466212 -0.434193 -0.421266 -0.418642 -0.403187 -0.396813 -0.392180 -0.379665 -0.375427 -0.371905 -0.355012 -0.352866 -0.338707 -0.329147 -0.327949 -0.302246 -0.298840 -0.288938 -0.281645 -0.277022 -0.243600 -0.193237 -0.177003 -0.172481 -0.045067 -0.007522 0.027280 0.043546 0.059057 0.062037 0.096552 0.107246 0.109564 0.113794 0.124195 0.128653 0.135875 0.143159 0.148239 0.152749 0.153424 0.166414 0.176066 0.182584 0.185588 0.188884 0.200636 0.213158 0.217650 0.228185 0.233544 0.249491 0.255676 0.272854 0.275654 0.279557 0.298410 0.298829 0.307661 0.315729 0.333501 0.337860 0.339103 0.356767 0.360020 0.365314 0.368503 0.377860 0.386681 0.389285 0.396156 0.406115 0.417150 0.422687 0.429432 0.440468 0.446696 0.461184 0.470993 0.483472 0.497929 0.504868 0.528896 0.534046 0.560373 0.570692 0.589486 0.599800 0.608152 0.621835 0.633930 0.649532 0.669393 0.710513 0.717988 0.772658 0.805375 0.815276 0.832689 0.840701 0.881716 0.896289 0.908840 0.914872 0.950665 0.955287 0.961147 0.974651 0.987880 1.017813 1.026974 1.029702 1.076955 1.088323 1.105445 1.112504 1.131800 1.132836 1.155963 1.174260 1.187776 1.205182 1.243227 1.259411 1.315569 1.348559 1.411227 1.430421 1.486853 1.514481 1.952031 22.314749 22.476098 22.536775 22.574251 22.587168 22.616176 22.641639 22.665170 22.694503 22.697060 22.760543 22.817590 31.486851 31.518887 53.011397 37.168176 22.045092 22.049713 15.957680 15.958156 15.954010 15.954445 15.959027 15.955412 15.952612 15.956375 15.957146 15.953789 15.953057 15.956799 3.675489 1.803101 1.727056 1.611649 1.574304 1.553905 1.675413 1.769004 1.521039 1.469361 1.516017 1.741425 1.604588 1.312486 1.396823 1.888370 1.837284 1.520389 1.015873 1.276525 1.436318 1.236129 1.314502 1.343024 1.650529 1.709542 1.700459 1.262390 1.417381 1.706458 1.235715 2.359306 1.364620 1.688080 1.616534 1.184018 1.607885 1.380170 1.676451 1.463155 1.767805 1.604113 1.437194 1.410044 2.041852 1.386061 1.426493 1.228688 1.421173 1.406643 1.044111 1.327237 1.469753 1.238335 1.318480 1.361270 1.069001 1.524666 1.117047 1.477685 1.345363 1.615441 1.442777 1.289948 1.248781 1.583018 1.689069 1.639445 1.365781 1.342332 1.332068 1.590175 1.465031 1.825141 1.612708 1.415624 1.761956 1.683726 1.422041 2.186089 1.843850 2.086385 2.162458 1.856540 1.430268 1.989441 1.905415 2.150860 2.395725 2.409301 1.813683 2.119569 1.797125 1.690272 2.029734 2.059499 2.804568 1.710741 1.812279 1.744047 2.309133 2.233842 2.580568 2.524818 2.681625 2.260091 2.485974 2.140938 2.840744 2.225179 2.662795 2.302333 2.479727 2.811711 2.679228 2.776764 2.999842 3.259180 3.096537 2.835235 2.998972 2.915848 2.962981 3.000896 2.859633 2.891221 2.981994 2.797519 2.667629 2.710771 2.690007 2.903599 2.751498 2.826192 2.719530 2.601390 2.930715 2.788026 3.072068 2.898776 2.850784 3.223764 2.962443 3.503016 3.551155 6.418957 57.407377 57.408232 57.408535 57.405976 57.411211 57.398283 57.393487 57.399398 57.400982 57.387120 57.390935 57.387646 80.073228 80.072089 135.434525 6.702222039877D+02 PT1062.100S Mon Nov 6 23:39:58 2017 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 F 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 H -0.181811 -0.287907 -0.475146 -0.175530 0.230430 0.156731 -0.470637 -0.504718 0.183225 0.207838 -0.739302 -0.620793 -0.319483 0.331411 -0.396748 0.206126 0.211489 0.203102 0.210310 0.232120 0.265864 0.294198 0.225871 0.212984 0.248728 0.264842 0.236878 0.249927 0.00000 -9.93846 -9.93728 -9.92165 -9.91255 -9.90753 -9.90519 -9.90518 -9.90339 -9.89303 -9.87213 -1.07883 -0.89935 -0.83228 -0.77016 -0.73049 -0.69613 -0.67611 -0.66610 -0.62248 -0.59130 -0.55638 -0.54640 -0.53553 -0.49004 -0.48216 -0.46621 -0.43419 -0.42127 -0.41864 -0.40319 -0.39681 -0.39218 -0.37967 -0.37543 -0.37191 -0.35501 -0.35287 -0.33871 -0.32915 -0.32795 -0.30225 -0.29884 -0.28894 -0.28164 -0.27702 -0.24360 -0.19324 -0.17700 -0.17248 -0.04507 -0.00752 0.02728 0.04355 0.05906 0.06204 0.09655 0.10725 0.10956 0.11379 0.12420 0.12865 0.13587 0.14316 0.14824 0.15275 0.15342 0.16641 0.17607 0.18258 0.18559 0.18888 0.20064 0.21316 0.21765 0.22819 0.23354 0.24949 0.25568 0.27285 0.27565 0.27956 0.29841 0.29883 0.30766 0.31573 0.33350 0.33786 0.33910 0.35677 0.36002 0.36531 0.36850 0.37786 0.38668 0.38928 0.39616 0.40611 0.41715 0.42269 0.42943 0.44047 0.44670 0.46118 0.47099 0.48347 0.49793 0.50487 0.52890 0.53405 0.56037 0.57069 0.58949 0.59980 0.60815 0.62183 0.63393 0.64953 0.66939 0.71051 0.71799 0.77266 0.80538 0.81528 0.83269 0.84070 0.88172 0.89629 0.90884 0.91487 0.95066 0.95529 0.96115 0.97465 0.98788 1.01781 1.02697 1.02970 1.07695 1.08832 1.10545 1.11250 1.13180 1.13284 1.15596 1.17426 1.18778 1.20518 1.24323 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13098 0.86134 1.02430 0.91775 1.23904 1.27871 1.39902 0.41799 0.43806 0.51345 1.15932 0.83110 0.82987 0.75038 0.94013 0.91678 1.19272 0.14560 0.10559 0.43738 1.15910 0.83115 0.82085 0.74789 0.96898 0.99237 1.16541 0.14717 0.17668 0.46681 1.17431 0.81405 0.72138 0.61624 0.85891 0.87775 0.88879 0.02896 0.11043 0.06542 1.17426 0.81390 0.73998 0.41607 0.88842 0.89792 0.83986 -0.13236 -0.09139 0.23555 1.17434 0.81396 0.75427 0.34474 0.86404 0.87860 0.83183 -0.09074 0.03501 0.23150 1.17436 0.81421 0.73009 0.65225 0.89573 0.84634 0.87576 0.15976 0.11985 0.19156 1.17428 0.81423 0.72734 0.65698 0.85703 0.85456 0.94183 0.13244 0.12292 0.20672 1.17430 0.81380 0.74670 0.48514 0.91825 0.89698 0.80928 -0.08443 -0.14856 0.22662 1.17430 0.81396 0.75679 0.30827 0.87316 0.88582 0.84055 -0.06261 -0.01656 0.20501 1.17426 0.81429 0.72570 0.69909 0.92190 0.90134 0.87761 0.23991 0.21483 0.16106 1.17428 0.81405 0.74286 0.57256 0.89933 0.94430 0.80271 0.15803 0.21240 0.26125 1.17432 0.81416 0.74469 0.53036 0.90317 0.93344 0.79488 0.00737 0.16633 0.25949 1.17452 0.81396 0.77653 0.33625 0.80075 0.82920 0.85505 -0.02489 -0.08813 0.20161 1.17433 0.81418 0.74667 0.55713 0.94136 0.88954 0.80085 0.13576 0.05607 0.26212 0.51466 0.27795 0.51613 0.27273 0.51309 0.28695 0.50938 0.28580 0.51292 0.25858 0.50745 0.22060 0.49393 0.20677 0.51168 0.26523 0.51237 0.28131 0.50742 0.24681 0.51008 0.23019 0.51475 0.25202 0.51019 0.24122 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 F 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 H -0.220662 -0.308876 -0.476406 -0.156237 0.217781 0.162459 -0.459915 -0.488323 0.161921 0.221312 -0.729999 -0.581771 -0.328212 0.325143 -0.378014 0.207396 0.211142 0.199956 0.204823 0.228498 0.271949 0.299306 0.223094 0.206312 0.245768 0.259735 0.233230 0.248589 0.00000 -1.61484757e+00 1.40555851e+00 2.40993027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1045 3.5726 0.6125 5.4759 -86.5334 -75.2682 -92.3566 4.4310 -4.0753 -2.4329 -1.8140 9.4512 -7.6372 4.4310 -4.0753 -2.4329 -48.6068 39.2280 1.5097 -3.1472 42.1073 6.4887 8.2108 -0.2593 -3.1459 2.6434 -3006.7742 -953.5846 -209.7714 70.7015 -40.4940 -26.7734 -31.2040 6.0315 -10.3922 -697.7542 -592.5151 -221.9040 -13.3393 -0.8411 -24.5717 0 -673.5661112 5.982E-9 1.299E-4 -1.3486661,7.0267611,-5.6780949,3.2943712,-3.0298991,-1.8088346 C01[X(C12H13F1N2)] -1.6148476 1.4055585 0.240993 @ -0.000369854 0.000353249 -0.000027350 0.000153955 -0.000068381 0.000140054 -0.000095690 -0.000120064 0.000055345 0.000063091 -0.000073016 -0.000019199 -0.000041650 0.000046628 0.000058632 0.000004606 0.000066031 -0.000101963 -0.000111530 0.000230457 -0.000141106 -0.000109760 -0.000198104 -0.000000974 -0.000052241 0.000037638 -0.000011056 0.000000942 -0.000126385 -0.000050583 0.000039766 0.000059641 0.000102098 0.000022190 0.000171458 0.000016113 0.000088617 0.000016758 -0.000024896 0.000598267 -0.000628998 0.000039712 -0.000159949 0.000109856 -0.000006362 -0.000046852 0.000014533 -0.000035089 -0.000015652 -0.000007915 -0.000009895 0.000008934 -0.000020115 0.000044150 -0.000013640 0.000077131 -0.000000908 -0.000009097 0.000005685 -0.000004500 0.000062418 0.000043203 0.000020718 0.000015705 0.000082796 0.000020734 0.000035914 -0.000011459 -0.000038627 -0.000037430 -0.000034583 -0.000008624 -0.000019642 0.000010276 -0.000027822 -0.000034910 -0.000045261 0.000005555 -0.000021452 0.000032889 0.000002154 0.000044946 -0.000023951 0.000003689 191.14020319999992 AuxInfo=1/0/N:11,15,13,12,7,8,4,14,9,10,6,5,1,2,3/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3/rA:28FNNCC3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s5;s2s4;s2s6;s5;s3s9;s4;s9;s10;s1s12;s13s14;s4;s7;s7;s8;s8;s2;s3;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000203078 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13FN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.14020319999992 0 1 AuxInfo=1/0/N:11,15,13,12,7,8,4,14,9,10,6,5,1,2,3/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3/rA:28FNNCC3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s5;s2s4;s2s6;s5;s3s9;s4;s9;s10;s1s12;s13s14;s4;s7;s7;s8;s8;s2;s3;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11534.inp" -scrdir="/scratch/" chk=000203078-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 000203078 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 19 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 1 18.9984033 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 1.0078250 1 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 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 (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| 0.000626 0.000130 0.004446 0.001628 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.524031e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.4058353547 176 412 176 54 54 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 28 28 28 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 0 191.14020319999992 AuxInfo=1/0/N:11,15,13,12,7,8,4,14,9,10,6,5,1,2,3/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3/rA:28FNNCC3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s5;s2s4;s2s6;s5;s3s9;s4;s9;s10;s1s12;s13s14;s4;s7;s7;s8;s8;s2;s3;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.815855 0.000000 5.559057 3.754750 0.000000 5.779896 2.496230 3.733011 0.000000 5.042996 2.790671 2.288364 1.514206 0.000000 5.966703 2.411231 1.403599 2.547801 1.393521 0.000000 7.225805 1.483972 4.160917 1.556199 2.478333 2.779340 0.000000 7.447624 1.480136 2.578833 3.073666 2.575108 1.504837 2.491113 0.000000 3.702106 4.207902 2.291506 2.693894 1.449000 2.284062 3.885048 3.747551 0.000000 4.178059 4.643925 1.403207 3.820970 2.330119 2.283681 4.696421 3.735681 1.444925 0.000000 6.028173 3.150539 4.609418 1.551473 2.543703 3.522575 2.569569 3.970339 3.424089 4.588957 0.000000 2.418680 5.402712 3.628769 3.419811 2.638002 3.689696 4.835668 5.120285 1.420794 2.470723 3.867930 0.000000 3.714212 6.046057 2.554394 5.124124 3.680815 3.667923 6.085815 5.072433 2.502488 1.410259 5.788735 2.893138 0.000000 1.418839 6.599994 4.141294 4.786712 3.822096 4.613521 6.150949 6.110389 2.404668 2.759568 5.197353 1.399168 2.436358 0.000000 2.421363 6.908908 3.774599 5.517284 4.264580 4.649689 6.710693 6.134216 2.846891 2.417727 6.039988 2.490681 1.410917 1.416120 0.000000 5.497538 3.422968 4.371654 1.110355 2.153496 3.334530 2.167020 3.960322 2.946510 4.223478 2.176308 3.306253 5.402049 4.679166 5.584669 0.000000 7.937658 2.106143 5.230324 2.192354 3.435707 3.838022 1.105234 3.414758 4.801318 5.723125 2.696127 5.600456 7.102489 6.967056 7.644413 2.596618 0.000000 7.366732 2.170069 4.281827 2.187135 2.830649 3.025067 1.118527 2.746868 4.105017 4.824037 3.504665 5.042452 6.164439 6.293957 6.803508 2.379054 1.797453 0.000000 7.930578 2.182536 2.953561 3.724031 3.228309 2.152181 2.927127 1.122381 4.299300 4.157725 4.852288 5.661197 5.414240 6.586542 6.527107 4.412522 3.840666 2.749548 0.000000 8.016153 2.115874 2.853440 3.944732 3.358030 2.165170 3.419532 1.108914 4.377868 4.131340 4.558584 5.768547 5.359201 6.649889 6.523091 4.922980 4.213694 3.802666 1.793276 0.000000 8.837289 1.025640 4.608377 3.393865 3.809188 3.331865 2.109570 2.098716 5.226915 5.602509 3.927027 6.422010 6.994275 7.622400 7.906105 4.236341 2.337436 2.623288 2.499777 2.458417 0.000000 6.311558 4.253863 1.017386 4.653743 3.265412 2.160788 4.883898 2.886032 3.276037 2.158703 5.505664 4.558381 2.918348 4.898869 4.286068 5.330387 5.947708 4.954276 3.078357 2.863289 4.971956 0.000000 5.200593 4.078919 4.719797 2.207194 2.764842 3.896001 3.533699 4.655135 3.163874 4.394445 1.104793 3.269062 5.410375 4.506388 5.450969 2.583951 3.761259 4.361262 5.560450 5.186862 4.927947 5.654191 0.000000 6.721794 3.674284 5.645850 2.203800 3.500007 4.482632 2.878764 4.743910 4.397209 5.631493 1.106629 4.684546 6.823058 6.034563 6.991270 2.476685 2.572903 3.772126 5.545009 5.367702 4.261082 6.539402 1.790679 0.000000 6.675568 2.793569 4.526231 2.183435 2.847318 3.436285 2.758121 3.638004 3.828728 4.738004 1.103931 4.497002 5.967324 5.737935 6.394762 3.086663 2.885910 3.830031 4.647964 3.986547 3.481648 5.299434 1.790415 1.795859 0.000000 2.643152 5.590753 4.501634 3.293706 3.010987 4.282439 4.797181 5.585991 2.210163 3.482144 3.550325 1.093568 3.986017 2.169160 3.470005 2.939669 5.384782 5.045838 6.157254 6.311515 6.579105 5.479535 2.867663 4.163172 4.372754 0.000000 4.597296 6.617389 2.900909 6.015302 4.522028 4.220226 6.829488 5.475790 3.500649 2.194608 6.704155 3.988269 1.095149 3.433968 2.178515 6.363772 7.881152 6.869910 5.720330 5.607348 7.502536 2.878299 6.380236 7.764635 6.771845 5.081025 0.000000 2.622678 7.984195 4.718849 6.601459 5.357559 5.693763 7.801804 7.160843 3.939230 3.425357 7.081461 3.459569 2.190951 2.173098 1.093451 6.631359 8.734944 7.870882 7.517867 7.497617 8.975261 5.097436 6.432495 8.018464 7.430705 4.339842 2.534282 0.000000 C12H13FN2 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 0 191.14020319999992 AuxInfo=1/0/N:11,15,13,12,7,8,4,14,9,10,6,5,1,2,3/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3/rA:28FNNCC3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s3s5;s2s4;s2s6;s5;s3s9;s4;s9;s10;s1s12;s13s14;s4;s7;s7;s8;s8;s2;s3;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2362989 0.3900503 0.3090339 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= 6786 NPrTT= 34807 LenC2= 6311 LenP2D= 21670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.80D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -673.333486531338 -673.379506529424 -0.046019998085 -673.530390578937 -0.150884049513 -673.542828717824 -0.012438138887 -673.564184519724 -0.021355801900 -673.565859410336 -0.001674890612 -673.565944244164 -0.000084833829 -673.565956493977 -0.000012249812 -673.565958049013 -0.000001555036 -673.566110139009 -0.000152089996 -673.566110251917 -0.000000112908 -673.566110354543 -0.000000102626 -673.566110485001 -0.000000130458 -673.566110490629 -0.000000005628 -673.566110490789 -0.000000000161 -673.566110490842 -0.000000000053 -673.566110490831 0.000000000011 -673.566110491 17 6.702222111543e+02 -3.500505439828e+03 1.192311282828e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094524. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.57D-15 1.15D-09 XBig12= 4.05D+02 1.19D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 1.01D+02 1.81D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 5.40D-01 5.82D-02. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 1.94D-04 1.35D-03. 54 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 2.27D-08 1.13D-05. 7 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 1.74D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 8.40D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 399 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.295 3.089 146.321 -2.311 4.946 78.796 357.536 29.530 298.824 -1.470 19.380 127.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1485.900S Mon Nov 6 23:46:27 2017 -24.25312 -14.04313 -13.98779 -9.97127 -9.94124 -9.93846 -9.93728 -9.92165 -9.91255 -9.90753 -9.90519 -9.90518 -9.90339 -9.89303 -9.87213 -1.07884 -0.89935 -0.83228 -0.77016 -0.73049 -0.69613 -0.67611 -0.66610 -0.62248 -0.59130 -0.55638 -0.54640 -0.53553 -0.49004 -0.48216 -0.46621 -0.43419 -0.42127 -0.41864 -0.40319 -0.39681 -0.39218 -0.37967 -0.37543 -0.37191 -0.35501 -0.35287 -0.33871 -0.32915 -0.32795 -0.30225 -0.29884 -0.28894 -0.28164 -0.27702 -0.24360 -0.19324 -0.17700 -0.17248 -0.04507 -0.00752 0.02728 0.04355 0.05906 0.06204 0.09655 0.10725 0.10956 0.11379 0.12420 0.12865 0.13588 0.14316 0.14824 0.15275 0.15342 0.16642 0.17607 0.18259 0.18559 0.18888 0.20064 0.21316 0.21765 0.22819 0.23354 0.24949 0.25568 0.27286 0.27566 0.27956 0.29841 0.29883 0.30766 0.31573 0.33350 0.33786 0.33910 0.35676 0.36002 0.36531 0.36850 0.37786 0.38668 0.38929 0.39616 0.40611 0.41715 0.42269 0.42943 0.44047 0.44669 0.46118 0.47100 0.48347 0.49793 0.50487 0.52890 0.53405 0.56037 0.57069 0.58948 0.59980 0.60815 0.62183 0.63393 0.64953 0.66939 0.71051 0.71799 0.77266 0.80537 0.81528 0.83269 0.84070 0.88172 0.89629 0.90884 0.91487 0.95066 0.95529 0.96115 0.97465 0.98788 1.01781 1.02697 1.02970 1.07696 1.08832 1.10545 1.11251 1.13180 1.13283 1.15596 1.17426 1.18778 1.20518 1.24323 1.25942 1.31557 1.34856 1.41123 1.43042 1.48686 1.51448 1.95203 22.31475 22.47610 22.53678 22.57425 22.58717 22.61618 22.64164 22.66517 22.69450 22.69706 22.76054 22.81759 31.48685 31.51889 53.01140 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 F 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 H -0.220663 -0.308880 -0.476404 -0.156291 0.217800 0.162469 -0.459915 -0.488311 0.161927 0.221320 -0.729978 -0.581785 -0.328208 0.325142 -0.378020 0.207404 0.211145 0.199960 0.204824 0.228495 0.271947 0.299305 0.223092 0.206313 0.245763 0.259733 0.233227 0.248591 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 F N N C C C C C C C C C C C C -0.220663 -0.036934 -0.177099 0.051113 0.217800 0.162469 -0.048811 -0.054993 0.161927 0.221320 -0.054811 -0.322051 -0.094981 0.325142 -0.129429 0.00000 1.61854101e+00 1.40486136e+00 -2.19114601e-01 1.97294875e+02 3.08919512e+00 1.46320597e+02 -2.31146457e+00 4.94591685e+00 7.87958029e+01 -7.6842 -0.0002 0.0004 0.0008 7.0717 12.3745 66.1264 100.0144 132.4816 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.0471 99.9773 132.4807 150.5066 203.1061 223.5123 238.4158 250.9445 330.1762 346.9789 364.5814 381.8482 426.4260 427.9932 468.2632 473.9663 494.2560 518.8745 591.0241 600.0016 608.4924 660.3599 688.1315 747.2029 763.2246 788.6286 791.4082 840.3326 859.1420 866.1901 909.3026 915.7230 956.7368 982.8457 1002.6218 1017.8607 1058.8008 1102.4720 1115.9266 1130.2443 1156.3795 1175.4656 1185.8513 1219.4337 1223.7852 1246.4497 1268.3206 1272.4386 1296.9475 1324.0952 1330.3977 1372.3268 1388.4408 1409.9701 1437.7608 1455.1551 1462.4575 1468.5885 1470.0799 1476.1945 1484.7385 1487.6339 1582.3174 1599.2390 1639.3377 2819.2166 2870.4152 2966.7394 2977.0242 2982.9727 3041.4713 3070.4968 3091.2489 3140.2563 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