Gaussian 09 GINC-KIMIK2026 CBGUSER 000094198 EM64L-G09RevD.01 21-Jun-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 225.1763031999999 0 1 AuxInfo=1/0/N:10,11,17,18,15,16,9,7,8,13,5,6,4,12,3,14,1,2/E:(1,2)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34FNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s4;s2;s2;;s9s12;s1s12;s12;s14;s15;s16s17;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11703.inp" -scrdir="/scratch/" chk=000094198.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 000094198 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 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R33 R34 R35 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 14 3 10 11 5 6 7 8 9 7 19 8 20 21 22 13 23 24 25 26 27 28 29 13 14 15 30 16 17 31 18 32 18 33 34 1.3411 1.4105 1.4493 1.4495 1.3949 1.3949 1.395 1.395 1.4543 1.3949 1.0864 1.3949 1.0863 1.0859 1.0874 1.3542 1.0876 1.095 1.0958 1.0959 1.0959 1.0959 1.095 1.4735 1.3856 1.3857 1.0866 1.3948 1.3948 1.0862 1.3948 1.0859 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 3 3 10 2 2 5 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 4 4 13 2 2 2 24 24 25 2 2 2 27 27 28 13 13 14 9 9 12 1 1 12 12 12 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 11 5 6 6 8 9 9 7 19 19 8 20 20 5 21 21 6 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 15 15 12 30 30 12 16 16 17 31 31 18 32 32 18 33 33 17 34 34 120.4175 120.4167 119.1626 120.0067 119.9893 120.004 119.9916 119.9824 120.026 119.9952 121.8313 118.1722 120.0032 121.8741 118.1186 120.0068 122.6698 117.3125 119.9992 121.0465 118.9542 125.2121 115.0188 119.748 110.7573 111.1569 111.4819 107.4586 109.1417 106.6733 111.1153 111.4993 110.7634 106.6505 107.4909 109.1506 119.5776 119.0841 121.3382 125.1883 120.8553 113.9101 121.3668 119.2995 119.3336 119.3319 122.5308 118.1274 119.9917 119.9964 120.0119 119.9907 120.034 119.9747 120.0138 119.9931 119.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 3 3 3 11 11 11 3 3 3 10 10 10 2 2 6 6 2 2 5 5 8 8 9 9 7 7 9 9 7 7 8 8 3 3 19 19 3 3 20 20 4 4 23 23 14 14 15 15 13 13 15 15 13 13 14 14 1 1 12 12 12 12 31 31 14 14 32 32 15 15 33 33 2 2 2 2 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 5 5 5 5 6 6 6 6 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 6 5 6 24 25 26 24 25 26 27 28 29 27 28 29 7 19 7 19 8 20 8 20 5 21 5 21 6 22 6 22 13 23 13 23 4 21 4 21 4 22 4 22 12 30 12 30 9 30 9 30 1 16 1 16 17 31 17 31 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 30.01 -149.9141 -150.6456 29.4303 -79.4467 161.1657 42.2892 101.2007 -18.1868 -137.0634 160.991 42.1593 -79.6042 -19.6564 -138.4881 99.7484 -179.9221 0.5021 0.0019 -179.5739 179.9369 0.6849 0.0128 -179.2392 0.018 -178.7478 -179.9801 1.2541 -0.0033 179.8978 179.9948 -0.1041 19.9975 -161.6869 -160.0007 18.3149 -0.0173 178.8134 179.5738 -1.5954 -0.0121 -179.9153 179.2676 -0.6355 179.065 1.6953 0.8231 -176.5466 -148.1016 29.4285 31.913 -150.5568 0.0373 -179.9715 -179.9778 0.0135 179.9733 1.1421 -0.0117 -178.8429 179.9941 -0.0294 0.0027 179.9792 -0.0062 -179.7393 178.8764 -0.8567 -0.0203 179.9355 -179.9969 -0.041 0.0221 -179.9337 179.7554 -0.2005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8237 LenP2D= 26673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.58D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00351 0.01038 0.01121 0.01202 0.01747 0.01890 0.01903 0.01938 0.02031 0.02064 0.02117 0.02143 0.02152 0.02157 0.02157 0.02157 0.02158 0.02159 0.02170 0.02179 0.02186 0.02201 0.02209 0.02226 0.02254 0.02615 0.07251 0.07271 0.07529 0.07553 0.14941 0.15769 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16012 0.16057 0.16092 0.16136 0.16155 0.16323 0.19920 0.22002 0.22017 0.22150 0.22324 0.22690 0.23011 0.24299 0.24858 0.25003 0.25072 0.25443 0.27349 0.32246 0.34046 0.34143 0.34148 0.34228 0.34239 0.34274 0.34991 0.35133 0.35182 0.35231 0.35262 0.35281 0.35287 0.35304 0.35453 0.35621 0.35663 0.37463 0.38503 0.38830 0.41862 0.42178 0.42514 0.43079 0.43641 0.46008 0.46016 0.46484 0.46516 0.46789 0.47046 0.47609 0.48913 0.51959 0.54740 RFO step: Lambda=-1.84724652D-07. 1 2 0.00084805 0.00000064 0.00000045 0.00000029 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 R33 R34 R35 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 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.67931 2.64059 2.77521 2.77438 2.71223 2.70613 2.69735 2.69400 2.76655 2.64753 2.06678 2.65226 2.06634 2.07083 2.07479 2.59635 2.07937 2.09590 2.08118 2.09591 2.08114 2.09623 2.09595 2.77080 2.68676 2.70051 2.07122 2.64762 2.66137 2.06919 2.67078 2.06728 2.67802 2.06998 2.06863 2.09741 2.09525 2.09051 2.11572 2.12025 2.04722 2.03466 2.16342 2.08511 2.11457 2.09627 2.07235 2.10602 2.10117 2.07600 2.12759 2.09009 2.06550 2.13631 2.07388 2.07300 2.21661 1.99716 2.06941 1.95164 1.90978 1.95225 1.88264 1.88281 1.88211 1.91044 1.95168 1.95093 1.88271 1.88260 1.88294 2.09550 2.17830 2.00939 2.19868 2.08049 2.00401 2.06074 2.04772 2.17472 2.12634 2.07735 2.07949 2.06726 2.08774 2.12819 2.10415 2.08799 2.09104 2.08451 2.09336 2.10531 -0.00586 3.13490 3.14019 -0.00223 -1.05305 -3.13778 1.06094 2.08409 -0.00064 -2.08510 -3.13764 1.06027 -1.05297 0.00840 -2.07687 2.09307 3.13916 -0.00280 -0.00163 3.13959 -3.13943 0.00081 0.00136 -3.14159 0.00137 -3.13968 -3.13914 0.00299 -0.00165 3.14124 3.13892 -0.00138 0.00714 -3.13616 -3.13335 0.00654 0.00026 3.14131 -3.14097 0.00009 0.00029 3.14058 -3.13997 0.00033 3.14006 0.00009 0.00023 -3.13974 -3.13739 0.00264 0.00373 -3.13942 -0.00035 3.14080 -3.14152 -0.00037 -3.14083 0.00086 0.00031 -3.14118 3.14137 -0.00023 0.00022 -3.14138 -0.00012 3.14151 3.14137 -0.00018 0.00001 3.14132 -3.14158 -0.00027 -0.00005 -3.14136 3.14150 0.00019 0.00014 0.00002 0.00004 0.00000 0.00001 -0.00006 -0.00002 -0.00003 0.00004 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00013 0.00011 0.00008 -0.00009 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00019 0.00006 0.00010 0.00005 0.00001 -0.00011 0.00000 -0.00004 0.00004 0.00006 -0.00003 0.00005 0.00001 -0.00001 0.00000 -0.00008 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00006 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00002 -0.00025 0.00022 0.00019 -0.00021 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00005 -0.00005 0.00001 -0.00002 0.00001 -0.00005 0.00013 -0.00009 -0.00001 0.00004 -0.00003 -0.00002 -0.00007 0.00008 0.00006 -0.00005 -0.00013 0.00006 0.00003 0.00004 0.00006 -0.00025 0.00006 0.00007 0.00008 0.00000 -0.00007 0.00008 0.00000 0.00018 0.00002 -0.00021 0.00005 -0.00011 0.00006 -0.00004 0.00021 -0.00017 -0.00004 0.00001 0.00002 0.00005 -0.00001 -0.00004 -0.00003 0.00007 -0.00004 0.00072 0.00093 0.00092 0.00113 0.00059 0.00051 0.00058 0.00039 0.00031 0.00038 0.00021 0.00024 0.00038 0.00041 0.00044 0.00058 0.00004 -0.00004 -0.00016 -0.00024 -0.00007 0.00006 0.00013 0.00025 0.00009 0.00009 0.00010 0.00011 -0.00012 -0.00020 -0.00013 -0.00022 0.00001 0.00020 0.00002 0.00022 0.00005 0.00004 0.00013 0.00012 0.00001 0.00010 -0.00012 -0.00003 -0.00001 -0.00008 -0.00021 -0.00029 0.00087 0.00094 0.00098 0.00105 -0.00001 -0.00001 -0.00011 -0.00011 -0.00001 -0.00001 0.00010 0.00009 0.00007 -0.00002 0.00006 -0.00002 -0.00005 0.00003 -0.00004 0.00004 0.00000 -0.00005 0.00009 0.00004 -0.00001 0.00005 -0.00008 -0.00003 0.00029 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00009 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00005 0.00003 -0.00002 0.00008 -0.00010 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00005 -0.00015 0.00019 0.00000 0.00001 0.00000 0.00002 -0.00005 0.00003 0.00000 0.00011 -0.00011 -0.00001 0.00014 -0.00013 0.00000 0.00004 -0.00005 0.00000 0.00005 -0.00005 -0.00002 -0.00001 0.00003 -0.00005 -0.00008 0.00010 -0.00012 0.00003 0.00013 -0.00011 0.00017 -0.00009 0.00015 -0.00014 0.00001 0.00005 0.00004 -0.00009 0.00002 0.00000 -0.00002 -0.00006 -0.00007 0.00013 0.00002 0.00005 -0.00007 -0.00005 -0.00002 0.00007 0.00001 0.00002 -0.00002 -0.00002 0.00007 -0.00005 -0.00077 -0.00102 -0.00027 -0.00051 0.00068 0.00092 0.00075 0.00017 0.00041 0.00024 0.00042 0.00020 0.00012 0.00093 0.00070 0.00063 -0.00024 -0.00020 -0.00001 0.00003 0.00020 0.00002 -0.00003 -0.00022 -0.00012 -0.00035 -0.00003 -0.00025 0.00008 0.00014 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-0.00003 0.00012 -0.00009 0.00021 0.00002 -0.00023 -0.00001 -0.00018 0.00019 -0.00002 0.00026 -0.00024 -0.00009 0.00000 0.00009 0.00006 0.00001 -0.00006 -0.00006 0.00014 -0.00008 -0.00005 -0.00009 0.00066 0.00062 0.00127 0.00143 0.00133 0.00056 0.00072 0.00062 0.00063 0.00043 0.00050 0.00134 0.00114 0.00121 -0.00020 -0.00025 -0.00016 -0.00021 0.00013 0.00008 0.00009 0.00004 -0.00004 -0.00026 0.00007 -0.00015 -0.00003 -0.00007 -0.00014 -0.00017 -0.00165 -0.00165 -0.00154 -0.00153 0.00014 0.00035 0.00018 0.00040 0.00000 0.00003 0.00005 0.00009 -0.00037 -0.00014 -0.00037 -0.00015 0.00138 0.00117 0.00146 0.00125 -0.00001 -0.00007 -0.00009 -0.00014 0.00004 0.00009 0.00012 0.00017 0.00003 0.00000 0.00008 0.00006 -0.00004 0.00007 -0.00009 0.00002 0.00001 0.00001 0.00004 0.00004 -0.00003 -0.00003 -0.00014 -0.00014 2.67979 2.64068 2.77533 2.77442 2.71224 2.70602 2.69731 2.69391 2.76667 2.64758 2.06673 2.65233 2.06634 2.07080 2.07477 2.59628 2.07937 2.09586 2.08114 2.09594 2.08108 2.09627 2.09591 2.77087 2.68660 2.70049 2.07123 2.64762 2.66141 2.06917 2.67077 2.06726 2.67806 2.06999 2.06862 2.09738 2.09486 2.09093 2.11591 2.12004 2.04724 2.03471 2.16337 2.08511 2.11457 2.09643 2.07219 2.10601 2.10129 2.07588 2.12755 2.09027 2.06537 2.13630 2.07397 2.07292 2.21658 1.99708 2.06953 1.95165 1.90965 1.95221 1.88258 1.88288 1.88228 1.91038 1.95160 1.95090 1.88293 1.88254 1.88295 2.09547 2.17841 2.00930 2.19888 2.08051 2.00379 2.06074 2.04754 2.17491 2.12633 2.07761 2.07925 2.06717 2.08774 2.12828 2.10420 2.08800 2.09098 2.08446 2.09350 2.10523 -0.00591 3.13481 3.14085 -0.00161 -1.05178 -3.13635 1.06227 2.08465 0.00008 -2.08448 -3.13701 1.06071 -1.05247 0.00974 -2.07573 2.09428 3.13897 -0.00305 -0.00179 3.13938 -3.13930 0.00088 0.00145 -3.14155 0.00134 -3.13993 -3.13907 0.00285 -0.00168 3.14118 3.13878 -0.00155 0.00548 -3.13780 -3.13489 0.00501 0.00039 -3.14152 -3.14079 0.00049 0.00029 3.14062 -3.13991 0.00042 3.13969 -0.00006 -0.00014 -3.13989 -3.13601 0.00381 0.00519 -3.13817 -0.00037 3.14073 3.14157 -0.00051 -3.14079 0.00095 0.00043 -3.14101 3.14140 -0.00022 0.00030 -3.14132 -0.00016 3.14158 3.14128 -0.00016 0.00001 3.14133 -3.14155 -0.00023 -0.00008 -3.14139 3.14136 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000024 0.004518 0.000848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.957826e-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 R33 R34 R35 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 14 3 10 11 5 6 7 8 9 7 19 8 20 21 22 13 23 24 25 26 27 28 29 13 14 15 30 16 17 31 18 32 18 33 34 1.4178 1.3973 1.4686 1.4681 1.4353 1.432 1.4274 1.4256 1.464 1.401 1.0937 1.4035 1.0935 1.0958 1.0979 1.3739 1.1004 1.1091 1.1013 1.1091 1.1013 1.1093 1.1091 1.4662 1.4218 1.4291 1.096 1.4011 1.4083 1.095 1.4133 1.094 1.4171 1.0954 1.0947 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A55 A56 A57 3 3 10 2 2 5 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 4 4 13 2 2 2 24 24 25 2 2 2 27 27 28 13 13 14 9 9 12 1 1 12 12 12 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 11 5 6 6 8 9 9 7 19 19 8 20 20 5 21 21 6 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 15 15 12 30 30 12 16 16 17 31 31 18 32 32 18 33 33 17 34 34 120.1729 120.0492 119.7775 121.2218 121.4811 117.2971 116.5774 123.9548 119.4678 121.1558 120.1076 118.7366 120.6659 120.3882 118.9459 121.9022 119.7535 118.3444 122.4016 118.8244 118.774 127.0024 114.4289 118.5687 111.8208 109.4223 111.8557 107.8672 107.8773 107.8369 109.46 111.8229 111.78 107.8711 107.8651 107.8843 120.0632 124.8073 115.1295 125.9749 119.2035 114.8215 118.072 117.326 124.6021 121.8304 119.0236 119.146 118.4453 119.6186 121.936 120.5589 119.6331 119.808 119.4338 119.9406 120.6256 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 10 10 11 11 3 3 3 11 11 11 3 3 3 10 10 10 2 2 6 6 2 2 5 5 8 8 9 9 7 7 9 9 7 7 8 8 3 3 19 19 3 3 20 20 4 4 23 23 14 14 15 15 13 13 15 15 13 13 14 14 1 1 12 12 12 12 31 31 14 14 32 32 15 15 33 2 2 2 2 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 5 5 5 5 6 6 6 6 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 6 5 6 24 25 26 24 25 26 27 28 29 27 28 29 7 19 7 19 8 20 8 20 5 21 5 21 6 22 6 22 13 23 13 23 4 21 4 21 4 22 4 22 12 30 12 30 9 30 9 30 1 16 1 16 17 31 17 31 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 -0.336 179.6163 179.9199 -0.1279 -60.3354 -179.7818 60.7876 119.4095 -0.0369 -119.4675 -179.7734 60.7492 -60.3306 0.4814 -118.996 119.9242 179.8608 -0.1605 -0.0933 179.8853 -179.8762 0.0462 0.0779 -179.9997 0.0786 -179.8902 -179.8596 0.1716 -0.0944 179.9799 179.8467 -0.079 0.4088 -179.6886 -179.5277 0.3749 0.0147 -180.0161 -179.9643 0.0049 0.0165 179.9423 -179.907 0.0188 179.9121 0.005 0.0131 -179.894 -179.7594 0.1512 0.2137 -179.8756 -0.0203 179.9544 180.0041 -0.0212 -179.9563 0.0495 0.018 -179.9762 179.9874 -0.013 0.0125 -179.9879 -0.0071 179.9955 179.9872 -0.0103 0.0003 179.9842 -179.9993 -0.0155 -0.0027 -179.9865 179.9947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 225.1763031999999 AuxInfo=1/0/N:10,11,17,18,15,16,9,7,8,13,5,6,4,12,3,14,1,2/E:(1,2)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34FNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s4;s2;s2;;s9s12;s1s12;s12;s14;s15;s16s17;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.615589 0.000000 7.338587 1.410528 0.000000 5.029202 4.200361 2.789834 0.000000 6.374322 2.429626 1.394853 2.416163 0.000000 7.266272 2.429410 1.394850 2.416067 2.416003 0.000000 5.133405 3.705293 2.415924 1.394967 1.394883 2.789702 0.000000 6.206293 3.705201 2.416007 1.394977 2.789863 1.394868 2.416061 0.000000 4.070851 5.654710 4.244183 1.454349 3.746726 3.747018 2.467540 2.468090 0.000000 9.237435 1.449327 2.481975 5.089737 2.912535 3.702549 4.284230 4.856078 6.509241 0.000000 9.523054 1.449483 2.482101 5.090320 3.705420 2.909651 4.858489 4.282603 6.510061 2.499785 0.000000 2.377600 7.985764 6.591670 3.870013 5.816774 6.231403 4.427010 4.959276 2.510970 8.702526 8.902378 0.000000 2.814335 6.529775 5.145118 2.494034 4.346949 4.891179 2.961412 3.714575 1.354199 7.238853 7.482724 1.473531 0.000000 1.341085 8.870361 7.513481 4.920431 6.639597 7.259590 5.288091 6.048248 3.684108 9.550074 9.778767 1.385633 2.471218 0.000000 3.645119 8.611755 7.205494 4.431770 6.571650 6.671883 5.200682 5.326867 2.997687 9.359045 9.494149 1.385678 2.465045 2.416043 0.000000 2.361100 10.226088 8.854793 6.195447 8.007306 8.525742 6.641211 7.257895 4.867111 10.916744 11.114229 2.399809 3.749208 1.394805 2.789804 0.000000 4.130816 10.002598 8.595007 5.814932 7.951069 8.031217 6.571836 6.668658 4.370598 10.750039 10.864651 2.399841 3.745152 2.789798 1.394821 2.416135 0.000000 3.634052 10.735669 9.333592 6.571401 8.583824 8.864872 7.191386 7.524659 5.143170 11.460877 11.607411 2.770864 4.244386 2.415802 2.415838 1.394840 1.394878 0.000000 6.725925 2.689862 2.173531 3.387948 1.086369 3.412438 2.134658 3.875818 4.600976 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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 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13092 0.86137 1.02373 0.90652 1.39568 1.18547 1.36509 0.46911 0.35546 0.47489 1.15901 0.83129 0.80149 0.69464 0.94105 1.16728 1.00880 0.07597 0.34548 0.15136 1.17437 0.81403 0.76725 0.28892 0.83468 0.91188 0.84575 -0.09398 -0.14524 0.14353 1.17427 0.81391 0.75625 0.37311 0.91973 0.90036 0.82802 -0.13441 -0.22681 0.06224 1.17429 0.81400 0.74668 0.53261 0.92829 0.89259 0.83377 0.05464 0.17308 0.24163 1.17428 0.81402 0.74595 0.53400 0.93518 0.88445 0.83731 0.08408 0.13388 0.24314 1.17434 0.81393 0.75065 0.55874 0.93493 0.89407 0.80533 0.12204 0.15447 0.21069 1.17435 0.81398 0.75064 0.55484 0.93074 0.90100 0.80058 0.10990 0.18542 0.21958 1.17437 0.81390 0.75460 0.53120 0.92437 0.93625 0.76502 0.03703 0.15470 0.25551 1.17422 0.81440 0.73471 0.69530 0.92528 0.91426 0.86659 0.20961 0.17467 0.15740 1.17422 0.81439 0.73475 0.69543 0.89946 0.93663 0.86977 0.19038 0.19126 0.16035 1.17427 0.81386 0.75467 0.39933 0.92516 0.91045 0.81520 -0.10287 -0.11130 0.16127 1.17431 0.81397 0.74651 0.54036 0.90353 0.94692 0.78502 0.01993 0.12483 0.25384 1.17435 0.81388 0.77627 0.26573 0.95142 0.75408 0.84579 0.00689 0.06697 0.16399 1.17433 0.81397 0.75325 0.52643 0.93696 0.90494 0.79807 0.10062 0.14410 0.22003 1.17431 0.81410 0.75014 0.53177 0.91644 0.92301 0.80947 0.09760 0.13772 0.24063 1.17436 0.81410 0.75307 0.51790 0.92506 0.91563 0.78923 0.00101 0.15175 0.22113 1.17437 0.81414 0.75571 0.49969 0.94631 0.89357 0.78740 0.14139 -0.00275 0.19643 0.52063 0.24095 0.52056 0.24075 0.52173 0.24290 0.52062 0.24262 0.52272 0.24507 0.51879 0.25696 0.51577 0.25688 0.51523 0.24222 0.51579 0.25678 0.51510 0.24103 0.51883 0.25857 0.52064 0.24264 0.51948 0.22675 0.51566 0.23406 0.52075 0.24775 0.51954 0.24556 3.0436 -1.0734 0.5711 3.2775 -73.6110 -101.0895 -108.3842 5.8038 -1.3897 3.5184 20.7506 -6.7280 -14.0226 5.8038 -1.3897 3.5184 42.2601 -9.2422 -4.7597 -12.6227 1.7718 -5.8248 2.0489 2.7667 4.6041 19.2861 -7907.3498 -754.7619 -360.9935 56.3555 22.9817 -4.6808 -6.2364 17.7436 -18.7954 -1679.1657 -1684.9087 -185.0327 -4.4161 -21.1259 -11.9297 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 0 0 0 225.1763031999999 AuxInfo=1/0/N:10,11,17,18,15,16,9,7,8,13,5,6,4,12,3,14,1,2/E:(1,2)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34FNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s4;s2;s2;;s9s12;s1s12;s12;s14;s15;s16s17;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.855844 0.000000 7.582891 1.397340 0.000000 5.144029 4.295266 2.897937 0.000000 6.416244 2.468127 1.435250 2.472628 0.000000 7.592475 2.468439 1.432024 2.479216 2.448629 0.000000 5.118518 3.748400 2.470511 1.427379 1.401013 2.817782 0.000000 6.517319 3.746359 2.463887 1.425601 2.806901 1.403516 2.427051 0.000000 4.193150 5.758380 4.361091 1.463993 3.832884 3.800956 2.552452 2.495799 0.000000 9.170144 1.468578 2.484370 5.187818 2.879747 3.810202 4.280664 4.947791 6.627227 0.000000 10.059916 1.468136 2.482442 5.191674 3.809857 2.880754 4.952747 4.284265 6.608829 2.540413 0.000000 2.434935 8.144089 6.758132 3.906558 5.954589 6.326226 4.555556 5.022081 2.530678 8.833228 9.098109 0.000000 2.823554 6.703921 5.327303 2.540100 4.488400 5.011507 3.089366 3.797537 1.373931 7.367279 7.709988 1.466242 0.000000 1.417829 9.120976 7.769321 5.040537 6.787392 7.513446 5.402467 6.278457 3.794793 9.644730 10.188706 1.421774 2.501990 0.000000 3.707251 8.843447 7.446897 4.552957 6.863718 6.761087 5.504614 5.371741 3.089675 9.700629 9.626395 1.429051 2.565962 2.406095 0.000000 2.407693 10.494847 9.132233 6.350092 8.181471 8.802015 6.791903 7.517317 5.022204 11.043166 11.528452 2.499361 3.818510 1.401059 2.827764 0.000000 4.194743 10.251308 8.854563 5.959377 8.244540 8.157373 6.871421 6.762648 4.495514 11.093892 11.027706 2.479619 3.849005 2.777078 1.408339 2.444229 0.000000 3.699692 11.012052 9.620593 6.740785 8.835016 9.087769 7.434821 7.726403 5.305355 11.714352 11.914145 2.882547 4.347367 2.418013 2.453806 1.413315 1.417146 0.000000 6.677019 2.719598 2.197940 3.449771 1.093694 3.448971 2.152300 3.900353 4.702897 2.527124 4.181745 6.590782 5.141606 7.251504 7.629772 8.651977 8.975591 9.437609 0.000000 8.598783 2.726215 2.197852 3.455388 3.451067 1.093462 3.910938 2.156628 4.652372 4.188571 2.535529 7.177899 5.938179 8.429107 7.459298 9.673844 8.826981 9.851709 4.372540 0.000000 4.290687 4.616068 3.450204 2.188783 2.149768 3.913410 1.095837 3.429808 2.801279 4.889168 5.916387 4.213684 2.813840 4.804559 5.372640 6.204916 6.657361 7.019791 2.447120 5.006676 0.000000 6.884386 4.624074 3.450001 2.178773 3.904802 2.158428 3.425961 1.097931 2.693345 5.920476 4.906351 5.059711 4.067155 6.420704 5.108730 7.540741 6.437542 7.546303 4.998283 2.461235 4.345731 0.000000 4.870764 6.266098 4.894559 2.164830 4.637445 4.034066 3.486564 2.631278 1.100357 7.295664 6.914373 2.770218 2.131762 4.176310 2.777183 5.211796 4.146233 5.196499 5.596802 4.683852 3.874922 2.356264 0.000000 8.860443 2.144225 2.821517 5.227213 2.871221 4.175995 4.197374 5.168954 6.610788 1.109103 3.283963 8.688428 7.234568 9.415131 9.628428 10.810339 11.000475 11.546143 2.328409 4.677298 4.667396 6.180052 7.352395 0.000000 10.270464 2.108377 3.388866 6.205003 3.964782 4.576725 5.364856 5.827043 7.658479 1.101314 2.574727 9.909932 8.445277 10.741287 10.742746 12.138811 12.141853 12.792317 3.615486 4.739308 5.990480 6.731024 8.273125 1.786764 0.000000 8.875320 2.144659 2.825083 5.234692 2.873239 4.182185 4.202182 5.176599 6.619854 1.109110 3.284692 8.700245 7.245447 9.428912 9.639050 10.824734 11.012088 11.559535 2.324314 4.683655 4.670760 6.188658 7.360972 1.793174 1.786426 0.000000 10.947579 2.108450 3.387916 6.207881 4.576505 3.965805 5.830354 5.367877 7.645280 2.575256 1.101290 10.109254 8.698451 11.155071 10.686687 12.511986 12.091274 12.946433 4.732009 3.623794 6.723515 6.007634 7.993665 3.350958 2.132627 3.347064 0.000000 10.193690 2.143996 2.821991 5.237628 4.180081 2.874911 5.180610 4.206907 6.588528 3.281629 1.109275 9.088862 7.749742 10.232570 9.522906 11.540530 10.906969 11.849980 4.675600 2.335517 6.184717 4.690301 6.790743 3.757840 3.344347 4.166217 1.786928 0.000000 10.198711 2.143357 2.818455 5.234265 4.176629 2.870428 5.177167 4.202897 6.586139 3.286700 1.109131 9.089399 7.749754 10.235607 9.521411 11.543946 10.906360 11.851689 4.672208 2.331350 6.181213 4.686617 6.786974 4.168192 3.352777 3.765401 1.786742 1.793410 0.000000 2.376075 6.547328 5.237990 2.797881 4.159845 5.221571 2.800074 4.203153 2.135058 7.001274 7.704693 2.168050 1.096041 2.649107 3.495693 4.050121 4.647502 4.877374 4.605988 6.241668 2.161643 4.708582 3.102759 6.783908 8.099761 6.795548 8.619321 7.835481 7.837164 0.000000 4.605567 8.393299 7.013935 4.195293 6.632553 6.158026 5.355364 4.754718 2.807569 9.379556 9.038459 2.181627 2.808089 3.407787 1.094969 3.922601 2.164366 3.438713 7.507539 6.742121 5.444606 4.313834 2.133817 9.381616 10.379224 9.390292 10.122119 8.877899 8.873897 3.877099 0.000000 2.610879 11.231347 9.897135 7.201077 8.851915 9.675299 7.490217 8.435368 5.945155 11.673435 12.333567 3.472391 4.663852 2.162106 3.921173 1.093956 3.450264 2.197702 9.217909 10.588268 6.788004 8.531565 6.230194 11.390561 12.774339 11.405999 13.285010 12.381866 12.386742 4.693548 5.016115 0.000000 5.290130 10.856276 9.469258 6.609076 8.987507 8.641242 7.648949 7.237921 5.166779 11.792410 11.521635 3.464439 4.732841 3.872452 2.169982 3.437094 1.095386 2.179789 9.785694 9.206534 7.542345 6.759496 4.613605 11.743742 12.813480 11.754528 12.605128 11.344639 11.342720 5.618117 2.483240 4.361729 0.000000 4.581830 12.102919 10.710368 7.826234 9.929237 10.153898 8.528865 8.782884 6.383991 12.808680 12.991024 3.977221 5.441911 3.414059 3.447228 2.177180 2.187961 1.094674 10.523939 10.894731 8.099678 8.555568 6.220420 12.634434 13.886956 12.648210 14.028572 12.912231 12.914227 5.949274 4.342459 2.538423 2.519327 0.000000 1.4050231 0.1331482 0.1218134 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8152 LenP2D= 26352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.05D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -772.560364850344 -772.653275110679 -0.092910260335 -772.805722791492 -0.152447680813 -772.558915216036 0.246807575457 -772.821271095938 -0.262355879902 -772.847065091087 -0.025793995149 -772.847289133023 -0.000224041936 -772.847301071150 -0.000011938127 -772.847302587058 -0.000001515908 -772.847357203017 -0.000054615959 -772.847357213811 -0.000000010794 -772.847357389382 -0.000000175571 -772.847357514272 -0.000000124890 -772.847357524312 -0.000000010039 -772.847357524865 -0.000000000553 -772.847357524872 -0.000000000007 -772.847357524876 -0.000000000004 -772.847357525 17 7.700254280486e+02 -4.116893088107e+03 1.416285198192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19745786e+00 -4.22305647e-01 2.24672020e-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 32 33 34 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020125375 0.042179612 -0.015482293 -0.006601281 -0.001053285 -0.000538998 0.040538530 0.005533283 -0.000936898 -0.028707650 -0.001573574 0.002439726 -0.015635251 0.013359613 0.012118126 -0.008312108 -0.017612936 -0.013331976 0.017353985 0.013361030 0.007124858 0.011692227 -0.007243728 -0.003585589 0.003033520 -0.004748268 -0.000492843 0.000936763 0.004704017 -0.000061757 0.002300344 -0.003910173 0.000420402 0.054108350 0.003664824 0.001753443 -0.013985412 0.008052584 -0.000422128 -0.038179784 -0.033415084 0.013245588 -0.019313005 -0.019300983 0.005019281 -0.007599552 0.013638496 -0.005925328 -0.002746455 -0.013300472 0.004117588 -0.010844086 -0.001520388 -0.000598370 0.005108953 0.003526702 0.001682937 0.005981162 -0.001809206 -0.001423950 -0.006865814 0.001376690 0.001273662 -0.004453369 -0.004438800 -0.001696776 -0.005011914 -0.006959796 -0.003734762 0.000731485 0.012060860 0.003676777 0.004817381 -0.002248151 -0.002009407 -0.004357301 -0.000286458 0.005635400 0.003823174 0.003663562 0.002017775 -0.004306662 -0.001141612 -0.005484875 0.004713256 -0.011369857 -0.003511460 0.005960214 0.006440179 -0.002072151 0.007360273 0.000220934 0.001494163 -0.002882045 0.005553371 -0.002696307 -0.002678658 -0.005495336 0.002327370 -0.006104645 0.000092349 -0.000341228 0.054108350 0.012228621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -772.872430802942 -772.872603375773 -0.000172572831 -772.872603333618 0.000000042155 -772.872658863070 -0.000055529452 -772.872658200959 0.000000662110 -772.872659160231 -0.000000959272 -772.872659184186 -0.000000023955 -772.872659208959 -0.000000024773 -772.872659209083 -0.000000000124 -772.872659209285 -0.000000000202 -772.872659209274 0.000000000011 -772.872659209 11 7.688726219391e+02 -4.075908679040e+03 1.396461861357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.262765 -14.028700 -9.977244 -9.946535 -9.935399 -9.935251 -9.920335 -9.909031 -9.908414 -9.906421 -9.905099 -9.901973 -9.900383 -9.900355 -9.899816 -9.898546 -9.897270 -9.894486 -1.089286 -0.872114 -0.782461 -0.768274 -0.720421 -0.689475 -0.680840 -0.673769 -0.659363 -0.648535 -0.603396 -0.567040 -0.546131 -0.542398 -0.522913 -0.496267 -0.476543 -0.470740 -0.442564 -0.436893 -0.423335 -0.419597 -0.407780 -0.400056 -0.391805 -0.386452 -0.380908 -0.374413 -0.370113 -0.369489 -0.358696 -0.344975 -0.337449 -0.333972 -0.329502 -0.319958 -0.313839 -0.305292 -0.292829 -0.286239 -0.280156 -0.249400 -0.221634 -0.219036 -0.200328 -0.155481 -0.072591 -0.032259 -0.031404 -0.010103 0.035828 0.054354 0.065088 0.076750 0.090022 0.095051 0.105230 0.110785 0.120927 0.125694 0.128097 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1.479401 1.501537 1.567462 1.933916 22.260755 22.400139 22.517822 22.520898 22.541054 22.564327 22.573462 22.582075 22.609915 22.634766 22.667053 22.723953 22.760754 22.765509 22.786209 22.814025 31.546939 52.999798 37.168060 22.047435 15.956189 15.957100 15.957829 15.957910 15.954176 15.954233 15.956293 15.954635 15.955835 15.954607 15.953595 15.954663 15.954441 15.954342 15.954416 15.954070 3.672507 1.829968 1.559619 1.513575 1.554964 1.622941 1.476428 1.768819 1.557672 1.643163 1.595695 1.511910 1.418013 1.748158 1.592410 1.316140 1.226015 1.672087 1.469084 1.397609 1.663418 1.002761 1.436519 1.200654 1.491011 1.323320 2.068825 1.196236 0.995300 1.354796 1.339175 1.182488 1.378361 2.095949 1.002885 1.754558 1.590845 1.430247 2.154908 1.402531 1.091235 1.182923 1.130452 1.438442 1.403496 1.478370 1.413482 1.525300 1.382759 1.556430 1.553277 2.457437 1.448659 1.142611 1.201436 1.116137 1.326113 1.753499 1.322958 1.263234 1.640213 1.372717 1.233412 0.790453 1.238608 1.222295 1.266762 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57.405605 57.392645 57.409657 57.394469 57.406925 57.406661 57.400675 57.397223 57.396464 57.397097 57.396298 57.393179 57.386036 57.384388 80.069746 135.435145 7.688726219391D+02 PT2718.100S 2017-06-21T11:13:00.000+02:00 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 32 33 34 F N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.168242 -0.176360 0.458806 0.533330 -0.391576 -0.386299 -0.419200 -0.441042 -0.346945 -0.666445 -0.666652 0.259954 -0.309227 0.180627 -0.372699 -0.395191 -0.263243 -0.206263 0.238420 0.238695 0.235368 0.236761 0.232209 0.224247 0.227346 0.242543 0.227437 0.243875 0.222608 0.236721 0.253760 0.250277 0.231496 0.234900 0.00000 -9.93525 -9.92033 -9.90903 -9.90841 -9.90642 -9.90510 -9.90197 -9.90038 -9.90035 -9.89982 -9.89855 -9.89727 -9.89449 -1.08929 -0.87211 -0.78246 -0.76827 -0.72042 -0.68948 -0.68084 -0.67377 -0.65936 -0.64854 -0.60340 -0.56704 -0.54613 -0.54240 -0.52291 -0.49627 -0.47654 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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 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13098 0.86134 1.02416 0.91880 1.38635 1.15895 1.37198 0.48539 0.37995 0.49710 1.15907 0.83123 0.80752 0.70023 0.94209 0.95834 1.19565 0.07965 0.07688 0.39882 1.17442 0.81408 0.76604 0.32931 0.83155 0.92883 0.80429 -0.08504 -0.12164 0.15917 1.17432 0.81396 0.75263 0.41319 0.90695 0.89926 0.80991 -0.13137 -0.33327 0.15212 1.17432 0.81405 0.74494 0.54334 0.91693 0.90547 0.81137 0.03318 0.14738 0.26863 1.17431 0.81407 0.74313 0.54937 0.92696 0.89459 0.81598 0.07192 0.11450 0.26794 1.17438 0.81395 0.74927 0.58076 0.92764 0.91218 0.77012 0.12634 0.13568 0.22774 1.17440 0.81397 0.75041 0.57476 0.92490 0.91154 0.76881 0.11519 0.15950 0.24301 1.17439 0.81390 0.75153 0.55492 0.91701 0.91847 0.77015 0.02273 0.16594 0.24278 1.17426 0.81439 0.73349 0.70558 0.92557 0.82058 0.93957 0.21282 0.11433 0.20669 1.17426 0.81439 0.73354 0.70523 0.87816 0.86650 0.94106 0.17829 0.14675 0.20750 1.17434 0.81389 0.75491 0.43082 0.91737 0.89612 0.79849 -0.11569 -0.19005 0.18563 1.17431 0.81398 0.74373 0.55210 0.89678 0.93229 0.79951 0.00532 0.15674 0.24395 1.17452 0.81381 0.77606 0.36684 0.93998 0.71022 0.83369 -0.01270 0.04899 0.18938 1.17437 0.81402 0.75095 0.55251 0.92770 0.90434 0.78070 0.09665 0.13687 0.23464 1.17434 0.81411 0.74961 0.54931 0.90925 0.92637 0.79803 0.09410 0.12436 0.24327 1.17440 0.81413 0.75249 0.52803 0.91331 0.91754 0.77882 0.00390 0.13274 0.23566 1.17441 0.81417 0.75469 0.52245 0.93933 0.88883 0.77513 0.13925 -0.01346 0.22191 0.51814 0.24604 0.51818 0.24609 0.51769 0.25723 0.51674 0.26213 0.51915 0.26897 0.51072 0.25303 0.51335 0.26947 0.51076 0.25329 0.51335 0.26948 0.51066 0.25408 0.51070 0.25375 0.51556 0.24208 0.51756 0.25513 0.51035 0.23931 0.51588 0.25928 0.51529 0.25305 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 32 33 34 F N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.215009 -0.149490 0.398994 0.542282 -0.359602 -0.372772 -0.418069 -0.436494 -0.331815 -0.647284 -0.645673 0.334155 -0.318706 0.159206 -0.372740 -0.382750 -0.251022 -0.216705 0.235818 0.235725 0.225077 0.221132 0.211881 0.236247 0.217176 0.235950 0.217162 0.235261 0.235553 0.242366 0.227308 0.250342 0.224841 0.231654 0.00000 1.74278227e+00 -5.07594172e-01 -2.10695648e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4297 -1.2902 -0.5355 4.6447 -65.9119 -99.2385 -112.6356 7.0326 1.4792 4.6197 26.6835 -6.6432 -20.0403 7.0326 1.4792 4.6197 95.4902 -10.7979 -23.6857 4.3854 -2.3199 -9.7088 -5.5035 3.1809 -15.3881 4.8145 -7924.4079 -899.1784 -232.8801 35.0251 72.5823 6.4333 -112.1298 96.0422 -132.3426 -1712.4308 -1831.7330 -195.9462 40.5536 55.0220 -21.2321 0 -772.8726592 7.6E-9 3.692E-5 19.8384946,-4.9390278,-14.8994669,5.2285435,1.0997321,3.4346506 C01 [X(C16H16F1N1)] 1.7427823 -0.5075942 -0.2106956 @ 0.000046392 0.000125554 0.000044244 0.000105742 -0.000011284 0.000024348 -0.000063676 -0.000023846 -0.000028872 0.000092332 -0.000004743 0.000000942 0.000025648 0.000011462 0.000002359 0.000082123 0.000043976 0.000020991 -0.000057963 -0.000010298 -0.000003517 -0.000057506 0.000008619 0.000013827 -0.000058646 0.000019707 -0.000017154 -0.000012992 0.000047933 0.000027407 -0.000031012 -0.000034671 -0.000029467 -0.000077428 0.000048908 0.000000333 0.000062216 -0.000025887 0.000013132 -0.000010139 -0.000199184 -0.000068199 0.000034024 0.000022244 0.000015118 -0.000013550 0.000012899 0.000003262 0.000002087 -0.000012289 -0.000014372 -0.000007071 0.000020754 0.000006824 -0.000028682 -0.000014538 0.000007659 0.000000620 -0.000009306 -0.000006822 0.000016129 0.000006959 -0.000008279 0.000011412 0.000001714 -0.000001673 0.000017001 0.000009424 -0.000010899 0.000008164 0.000006087 0.000005607 -0.000014211 -0.000003014 -0.000012254 -0.000003974 -0.000005901 0.000005621 -0.000015464 -0.000005864 0.000016607 -0.000016707 -0.000001181 -0.000005704 0.000001591 -0.000003994 -0.000003635 -0.000011791 -0.000004708 0.000018064 -0.000028082 -0.000006114 -0.000005367 0.000004871 -0.000000657 0.000000232 -0.000004146 0.000000603 -0.000002951 0.000002687 -0.000009361 -0.000007411 225.1763031999999 AuxInfo=1/0/N:10,11,17,18,15,16,9,7,8,13,5,6,4,12,3,14,1,2/E:(1,2)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34FNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s4;s2;s2;;s9s12;s1s12;s12;s14;s15;s16s17;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000094198 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H16FN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.1763031999999 0 1 AuxInfo=1/0/N:10,11,17,18,15,16,9,7,8,13,5,6,4,12,3,14,1,2/E:(1,2)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34FNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s4;s2;s2;;s9s12;s1s12;s12;s14;s15;s16s17;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12417.inp" -scrdir="/scratch/" chk=000094198-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 000094198 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 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000187 0.000047 0.036048 0.013125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.723488e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1137.7015273485 212 496 212 64 64 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 34 34 34 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 0 0 0 225.1763031999999 AuxInfo=1/0/N:10,11,17,18,15,16,9,7,8,13,5,6,4,12,3,14,1,2/E:(1,2)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34FNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s4;s2;s2;;s9s12;s1s12;s12;s14;s15;s16s17;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.855845 0.000000 7.582890 1.397340 0.000000 5.144029 4.295266 2.897937 0.000000 6.416244 2.468127 1.435250 2.472629 0.000000 7.592475 2.468438 1.432023 2.479216 2.448629 0.000000 5.118518 3.748400 2.470511 1.427379 1.401012 2.817782 0.000000 6.517320 3.746360 2.463887 1.425601 2.806901 1.403516 2.427052 0.000000 4.193150 5.758380 4.361090 1.463993 3.832884 3.800956 2.552453 2.495799 0.000000 9.170145 1.468578 2.484370 5.187818 2.879748 3.810201 4.280664 4.947791 6.627227 0.000000 10.059916 1.468136 2.482442 5.191673 3.809857 2.880753 4.952746 4.284265 6.608828 2.540413 0.000000 2.434935 8.144089 6.758131 3.906558 5.954589 6.326226 4.555556 5.022081 2.530678 8.833228 9.098108 0.000000 2.823555 6.703921 5.327302 2.540099 4.488400 5.011506 3.089366 3.797536 1.373931 7.367279 7.709987 1.466242 0.000000 1.417830 9.120977 7.769321 5.040537 6.787392 7.513447 5.402468 6.278458 3.794794 9.644731 10.188706 1.421775 2.501991 0.000000 3.707252 8.843447 7.446897 4.552957 6.863718 6.761088 5.504614 5.371741 3.089675 9.700629 9.626395 1.429051 2.565962 2.406095 0.000000 2.407693 10.494847 9.132233 6.350091 8.181470 8.802015 6.791903 7.517316 5.022204 11.043166 11.528451 2.499361 3.818510 1.401058 2.827764 0.000000 4.194744 10.251308 8.854563 5.959378 8.244540 8.157374 6.871422 6.762649 4.495515 11.093893 11.027706 2.479619 3.849006 2.777079 1.408339 2.444229 0.000000 3.699691 11.012051 9.620592 6.740785 8.835015 9.087768 7.434821 7.726402 5.305355 11.714352 11.914144 2.882547 4.347367 2.418012 2.453806 1.413315 1.417146 0.000000 6.677020 2.719598 2.197939 3.449770 1.093694 3.448970 2.152300 3.900353 4.702897 2.527124 4.181744 6.590781 5.141605 7.251504 7.629772 8.651976 8.975592 9.437608 0.000000 8.598784 2.726215 2.197852 3.455389 3.451067 1.093463 3.910939 2.156629 4.652372 4.188571 2.535528 7.177900 5.938179 8.429109 7.459299 9.673844 8.826982 9.851709 4.372540 0.000000 4.290688 4.616067 3.450203 2.188782 2.149768 3.913410 1.095836 3.429808 2.801279 4.889169 5.916386 4.213684 2.813840 4.804560 5.372640 6.204916 6.657362 7.019791 2.447120 5.006676 0.000000 6.884386 4.624074 3.450001 2.178773 3.904802 2.158429 3.425961 1.097931 2.693345 5.920477 4.906351 5.059711 4.067154 6.420704 5.108730 7.540741 6.437542 7.546303 4.998282 2.461235 4.345731 0.000000 4.870764 6.266098 4.894558 2.164830 4.637445 4.034066 3.486564 2.631278 1.100357 7.295664 6.914373 2.770218 2.131761 4.176311 2.777183 5.211796 4.146234 5.196499 5.596801 4.683852 3.874922 2.356264 0.000000 8.860442 2.144224 2.821517 5.227212 2.871220 4.175994 4.197373 5.168954 6.610787 1.109103 3.283963 8.688427 7.234568 9.415131 9.628428 10.810338 11.000475 11.546142 2.328408 4.677298 4.667396 6.180052 7.352394 0.000000 10.270464 2.108378 3.388866 6.205003 3.964782 4.576724 5.364856 5.827043 7.658479 1.101314 2.574728 9.909932 8.445277 10.741287 10.742746 12.138811 12.141853 12.792317 3.615486 4.739308 5.990480 6.731024 8.273125 1.786763 0.000000 8.875321 2.144659 2.825083 5.234693 2.873239 4.182185 4.202182 5.176600 6.619854 1.109109 3.284692 8.700245 7.245447 9.428913 9.639050 10.824734 11.012088 11.559535 2.324314 4.683655 4.670760 6.188658 7.360972 1.793174 1.786425 0.000000 10.947579 2.108451 3.387916 6.207881 4.576506 3.965805 5.830354 5.367878 7.645280 2.575255 1.101290 10.109254 8.698451 11.155072 10.686688 12.511986 12.091275 12.946434 4.732008 3.623794 6.723515 6.007635 7.993666 3.350958 2.132627 3.347063 0.000000 10.193690 2.143995 2.821991 5.237627 4.180081 2.874910 5.180609 4.206907 6.588527 3.281628 1.109275 9.088861 7.749741 10.232571 9.522906 11.540529 10.906970 11.849980 4.675599 2.335517 6.184716 4.690301 6.790743 3.757839 3.344346 4.166216 1.786928 0.000000 10.198712 2.143357 2.818456 5.234266 4.176629 2.870429 5.177167 4.202897 6.586139 3.286700 1.109131 9.089399 7.749754 10.235608 9.521412 11.543946 10.906360 11.851689 4.672208 2.331350 6.181213 4.686618 6.786974 4.168192 3.352778 3.765401 1.786743 1.793410 0.000000 2.376076 6.547328 5.237989 2.797881 4.159844 5.221570 2.800074 4.203153 2.135059 7.001274 7.704692 2.168050 1.096042 2.649108 3.495694 4.050121 4.647503 4.877374 4.605987 6.241668 2.161643 4.708582 3.102760 6.783907 8.099760 6.795547 8.619321 7.835481 7.837164 0.000000 4.605567 8.393299 7.013935 4.195293 6.632553 6.158026 5.355364 4.754717 2.807569 9.379556 9.038459 2.181627 2.808088 3.407787 1.094968 3.922601 2.164366 3.438713 7.507539 6.742121 5.444606 4.313834 2.133817 9.381616 10.379224 9.390292 10.122119 8.877899 8.873897 3.877100 0.000000 2.610878 11.231347 9.897134 7.201076 8.851914 9.675299 7.490217 8.435368 5.945155 11.673435 12.333567 3.472391 4.663852 2.162105 3.921173 1.093957 3.450265 2.197702 9.217909 10.588268 6.788004 8.531564 6.230194 11.390561 12.774338 11.405999 13.285010 12.381865 12.386742 4.693548 5.016115 0.000000 5.290130 10.856275 9.469257 6.609075 8.987507 8.641242 7.648949 7.237921 5.166778 11.792410 11.521634 3.464439 4.732841 3.872452 2.169982 3.437094 1.095386 2.179789 9.785693 9.206534 7.542345 6.759496 4.613605 11.743741 12.813479 11.754528 12.605128 11.344638 11.342720 5.618118 2.483240 4.361729 0.000000 4.581830 12.102919 10.710367 7.826233 9.929237 10.153898 8.528865 8.782883 6.383991 12.808680 12.991023 3.977221 5.441911 3.414059 3.447227 2.177181 2.187961 1.094675 10.523939 10.894731 8.099678 8.555568 6.220420 12.634434 13.886956 12.648210 14.028572 12.912231 12.914227 5.949274 4.342459 2.538424 2.519327 0.000000 C16H16FN 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 0 0 0 225.1763031999999 AuxInfo=1/0/N:10,11,17,18,15,16,9,7,8,13,5,6,4,12,3,14,1,2/E:(1,2)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34FNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s4;s2;s2;;s9s12;s1s12;s12;s14;s15;s16s17;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4050229 0.1331482 0.1218134 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= 9870 NPrTT= 50512 LenC2= 8152 LenP2D= 26352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.05D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -772.608088445739 -772.683267185435 -0.075178739696 -772.820069925314 -0.136802739879 -772.473120638181 0.346949287133 -772.834408188342 -0.361287550162 -772.872213444836 -0.037805256493 -772.872600277658 -0.000386832823 -772.872613462468 -0.000013184809 -772.872618329349 -0.000004866881 -772.872613676248 0.000004653101 -772.872613675456 0.000000000791 -772.872613909443 -0.000000233987 -772.872614006306 -0.000000096863 -772.872614022137 -0.000000015832 -772.872614022756 -0.000000000619 -772.872614022877 -0.000000000121 -772.872614022866 0.000000000012 -772.872614023 17 7.688728733356e+02 -4.075908868394e+03 1.396461853687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736175. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 2.14D+03 4.28D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 3.62D+02 4.35D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 1.87D+00 1.84D-01. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 7.91D-04 2.85D-03. 72 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 9.09D-08 3.13D-05. 14 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 6.36D-12 2.64D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.70D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 474.668 -5.790 175.011 0.014 -0.085 80.584 926.955 9.501 372.504 0.135 -0.213 121.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1957S 2017-06-21T11:21:19.000+02:00 -24.26277 -14.02869 -9.97723 -9.94653 -9.93540 -9.93525 -9.92032 -9.90902 -9.90841 -9.90641 -9.90509 -9.90197 -9.90039 -9.90036 -9.89981 -9.89855 -9.89727 -9.89450 -1.08929 -0.87211 -0.78245 -0.76827 -0.72042 -0.68948 -0.68084 -0.67377 -0.65936 -0.64854 -0.60340 -0.56704 -0.54613 -0.54240 -0.52291 -0.49627 -0.47654 -0.47074 -0.44256 -0.43689 -0.42333 -0.41959 -0.40778 -0.40006 -0.39181 -0.38645 -0.38091 -0.37441 -0.37011 -0.36949 -0.35870 -0.34497 -0.33745 -0.33397 -0.32950 -0.31996 -0.31383 -0.30529 -0.29283 -0.28624 -0.28016 -0.24940 -0.22164 -0.21904 -0.20033 -0.15549 -0.07260 -0.03225 -0.03140 -0.01010 0.03582 0.05436 0.06509 0.07675 0.09002 0.09506 0.10523 0.11078 0.12093 0.12570 0.12809 0.13046 0.13621 0.13682 0.13908 0.14578 0.15101 0.16076 0.17916 0.17945 0.19132 0.20410 0.21103 0.21186 0.21935 0.22903 0.23010 0.23771 0.24822 0.26260 0.26538 0.26999 0.28466 0.29370 0.29652 0.31031 0.31375 0.31550 0.31814 0.32512 0.32712 0.33378 0.33923 0.34202 0.34778 0.35601 0.35688 0.35939 0.36563 0.37444 0.37559 0.38197 0.39130 0.39860 0.40023 0.40647 0.41017 0.41304 0.41773 0.42651 0.43274 0.43948 0.45144 0.45875 0.46039 0.47314 0.48381 0.49540 0.50288 0.51052 0.52031 0.54374 0.54892 0.56231 0.58327 0.58895 0.61544 0.62647 0.63677 0.64886 0.66354 0.67693 0.68426 0.70523 0.72745 0.75848 0.76895 0.77947 0.83137 0.86373 0.89217 0.90556 0.90862 0.91730 0.93332 0.94750 0.95554 0.97567 0.98908 0.99270 1.01844 1.02288 1.04740 1.04906 1.05496 1.07156 1.08186 1.09374 1.10215 1.12498 1.13009 1.14344 1.15372 1.15685 1.22532 1.24556 1.27006 1.30062 1.31547 1.36844 1.38910 1.43954 1.47940 1.50153 1.56747 1.93391 22.26076 22.40014 22.51782 22.52090 22.54105 22.56433 22.57347 22.58207 22.60992 22.63477 22.66706 22.72395 22.76075 22.76551 22.78621 22.81402 31.54694 52.99979 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 32 33 34 F N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.215016 -0.149464 0.399067 0.542355 -0.359698 -0.372827 -0.418051 -0.436503 -0.331842 -0.647312 -0.645615 0.334432 -0.318963 0.159153 -0.372702 -0.382704 -0.251039 -0.216757 0.235840 0.235736 0.225053 0.221130 0.211902 0.236245 0.217180 0.235945 0.217151 0.235242 0.235532 0.242445 0.227276 0.250315 0.224828 0.231666 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 F N C C C C C C C C C C C C C C C C -0.215016 -0.149464 0.399067 0.542355 -0.123858 -0.137091 -0.192998 -0.215373 -0.119940 0.042057 0.042310 0.334432 -0.076518 0.159153 -0.145426 -0.132389 -0.026211 0.014910 0.00000 -1.74668490e+00 -5.37203068e-01 5.11691426e-03 4.74668265e+02 -5.79044254e+00 1.75010581e+02 1.41057411e-02 -8.53313005e-02 8.05836111e+01 -9.0626 -6.0772 0.0001 0.0005 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