Gaussian 09 GINC-KIMIK2125 CBGUSER 000036944 EM64L-G09RevD.01 4-May-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 290.11761919999987 0 1 AuxInfo=1/0/N:12,20,18,19,16,17,9,15,11,10,13,14,1,2,3,4,5,6,8,7/E:(3,4)(5,6)(11,12)(13,14,15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:32FFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s1s2s3s10;s4s5s6s10;s11;s15;s15;s16;s17;s18s19;s9;s11;s12;s12;s12;s7;s8;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5957.inp" -scrdir="/scratch/" chk=000036944.chk nprocshared=8 mem=31GB #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 000036944 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 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 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 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 1 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 13 13 13 14 14 14 10 26 11 27 10 11 12 21 13 14 15 22 23 24 25 16 17 18 28 19 29 20 30 20 31 32 1.3539 1.3516 1.35 1.3544 1.3502 1.3497 1.4365 0.9724 1.4281 0.9697 1.5764 1.5635 1.5382 1.1 1.5348 1.5313 1.5182 1.0918 1.093 1.0937 1.0919 1.3816 1.3816 1.395 1.0859 1.3949 1.0857 1.3949 1.0861 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 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 10 11 10 10 10 11 11 12 7 7 7 9 9 13 8 8 8 9 9 15 9 9 9 23 23 24 1 1 1 2 2 3 4 4 4 5 5 6 11 11 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 26 27 11 12 21 12 21 21 9 13 14 13 14 14 9 15 22 15 22 22 23 24 25 24 25 25 2 3 10 3 10 10 5 6 10 6 10 10 16 17 17 18 28 28 19 29 29 20 30 30 20 31 31 19 32 32 108.2464 109.9652 114.5649 113.3702 106.1808 109.7446 106.4336 105.8623 108.5105 105.5578 106.1692 112.3042 114.4004 109.3353 110.5686 107.9754 106.7328 114.1689 111.0893 105.9291 110.9112 112.6292 112.7004 107.7725 103.5815 108.7544 107.1719 106.8428 111.1367 107.8095 111.271 112.3471 107.0482 106.7213 111.0026 107.5853 111.8819 112.3031 119.0459 119.0281 121.926 119.0402 121.4504 119.5091 119.0361 122.5058 118.4575 119.9975 120.0047 119.9978 120.0043 120.0157 119.9799 119.9959 120.0017 120.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 27 27 27 11 11 11 12 12 12 21 21 21 10 10 10 12 12 12 21 21 21 10 10 10 11 11 11 21 21 21 7 7 7 9 9 9 14 14 14 7 7 7 9 9 9 13 13 13 8 8 9 9 22 22 11 11 17 17 11 11 16 16 15 15 28 28 15 15 29 29 16 16 30 30 17 17 31 31 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 13 14 9 15 22 7 13 14 7 13 14 7 13 14 8 15 22 8 15 22 8 15 22 23 24 25 23 24 25 23 24 25 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 16 17 16 17 16 17 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 32 -78.8542 41.7206 157.7331 -12.7557 112.8 -133.695 63.3276 -52.9714 -178.3557 -63.6975 -179.9965 54.6193 -179.5096 64.1914 -61.1928 -62.1073 175.9082 56.2068 66.7552 -55.2293 -174.9307 -179.1256 58.8899 -60.8115 -59.8069 61.0763 -175.4223 170.679 -68.4377 55.0636 56.1935 177.0768 -59.4219 -58.0578 -177.4103 61.5989 60.0033 -59.3493 179.6599 -171.8885 68.759 -52.2319 179.6352 60.1228 -60.9853 59.9983 -59.5141 179.3778 -66.9312 173.5564 52.4483 146.5866 -33.3877 -90.0158 90.0098 32.547 -147.4273 -179.9848 0.2197 -0.0113 -179.8068 179.9898 -0.2993 0.0162 179.7271 -0.0044 -179.9323 179.7951 -0.1329 -0.0054 179.9035 -179.7281 0.1808 0.0148 -179.9584 179.9428 -0.0304 -0.0099 179.9633 -179.9188 0.0543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9248 LenP2D= 30320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.48D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00281 0.00369 0.00505 0.00530 0.00740 0.01265 0.01715 0.02155 0.02155 0.02156 0.02159 0.02202 0.02266 0.02270 0.02371 0.03184 0.04070 0.04459 0.04982 0.05161 0.05440 0.05537 0.05637 0.06443 0.06815 0.07322 0.08028 0.08559 0.08839 0.08961 0.10105 0.15149 0.15615 0.15868 0.15986 0.15997 0.16021 0.16058 0.16133 0.16427 0.16885 0.18101 0.18692 0.19726 0.21190 0.21983 0.22031 0.22675 0.23061 0.23827 0.24099 0.24908 0.25026 0.25629 0.26735 0.27968 0.28445 0.29353 0.30700 0.32607 0.33843 0.34313 0.34532 0.34570 0.34827 0.35003 0.35200 0.35271 0.35274 0.35396 0.36416 0.36898 0.40184 0.41454 0.42535 0.42910 0.43680 0.44056 0.46164 0.47357 0.48560 0.49332 0.50960 0.53515 0.53655 0.54456 0.54724 0.55095 0.59634 RFO step: Lambda=-1.45417404D-07. 1 2 0.00119704 0.00000069 0.00000054 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.67060 2.68909 2.64068 2.68816 2.65684 2.64068 2.71387 1.91816 2.83819 1.87385 2.99345 2.95607 2.93162 2.08538 3.01661 2.96057 2.89181 2.08216 2.07841 2.08506 2.08599 2.68022 2.68363 2.66924 2.06967 2.66816 2.07027 2.67064 2.07007 2.67110 2.07017 2.06987 1.86867 1.90082 1.91299 1.97326 1.86799 1.91663 1.88468 1.90574 1.97359 1.89927 1.83535 1.90612 1.95576 1.89076 1.89073 1.93387 1.78409 2.01789 1.93664 1.88651 1.95085 1.95278 1.91049 1.87253 1.87450 1.90028 1.85463 1.85234 1.92308 1.85311 1.95954 2.01139 1.86406 1.87910 1.92117 1.83949 1.96856 1.98471 2.14017 2.06865 2.07253 2.10375 2.10578 2.07364 2.10619 2.08188 2.09495 2.10064 2.08734 2.09520 2.09780 2.08909 2.09625 2.08535 2.09819 2.09963 -0.52717 1.59414 -2.66643 -1.44729 0.78348 2.79008 1.01986 -1.09758 3.09053 -1.12462 3.04112 0.94605 3.05953 0.94209 -1.15299 -1.10377 2.99750 0.84143 1.07390 -1.10801 3.01911 -3.13291 0.96837 -1.18770 -1.35837 0.74221 2.85026 2.78236 -1.40025 0.70780 0.71898 2.81955 -1.35558 -0.68135 -2.74483 1.41374 1.48061 -0.58287 -2.70749 -2.66797 1.55174 -0.57288 -3.10017 1.10312 -0.99023 1.03230 -1.04759 -3.14094 -1.07171 3.13158 1.03824 -2.63290 0.57466 -0.47342 2.73415 1.70873 -1.36689 -3.08539 0.05077 -0.00991 3.12625 3.09363 -0.02842 0.01541 -3.10664 -0.00147 3.14043 -3.13773 0.00417 -0.00954 -3.14135 3.11237 -0.01944 0.00753 -3.13996 -3.13437 0.00133 -0.00205 -3.13774 3.12972 -0.00597 0.00005 -0.00005 0.00002 0.00001 -0.00002 0.00004 0.00008 0.00002 -0.00005 -0.00003 -0.00005 -0.00002 0.00001 0.00003 -0.00008 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00003 -0.00001 0.00002 0.00005 -0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00004 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00004 -0.00006 0.00003 -0.00004 0.00000 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00005 0.00006 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00014 -0.00011 0.00004 -0.00011 0.00006 0.00009 -0.00005 -0.00008 -0.00007 -0.00008 0.00004 0.00015 0.00002 -0.00029 0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 0.00008 -0.00009 -0.00001 -0.00004 0.00005 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00009 0.00006 -0.00008 -0.00004 0.00000 0.00003 0.00003 -0.00005 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00019 -0.00006 0.00029 -0.00009 0.00001 0.00009 0.00000 0.00000 0.00010 -0.00021 0.00009 -0.00004 -0.00012 0.00020 -0.00009 -0.00002 0.00005 -0.00007 -0.00010 0.00004 0.00002 0.00006 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00079 -0.00077 -0.00074 0.00041 0.00036 0.00017 0.00038 0.00033 0.00033 0.00039 0.00034 0.00035 0.00043 0.00038 0.00038 -0.00006 -0.00007 -0.00014 -0.00012 -0.00013 -0.00020 -0.00006 -0.00008 -0.00014 -0.00083 -0.00076 -0.00096 -0.00085 -0.00078 -0.00098 -0.00090 -0.00083 -0.00103 -0.00102 -0.00100 -0.00118 -0.00104 -0.00101 -0.00120 -0.00105 -0.00102 -0.00121 0.00029 0.00028 0.00017 0.00036 0.00035 0.00024 0.00036 0.00035 0.00024 0.00002 -0.00013 0.00000 -0.00015 0.00027 0.00012 -0.00024 -0.00074 -0.00009 -0.00059 0.00032 0.00032 0.00018 0.00018 -0.00010 -0.00015 0.00040 0.00034 -0.00009 -0.00014 -0.00009 -0.00014 0.00019 0.00009 0.00024 0.00015 -0.00009 0.00000 -0.00005 0.00005 0.00014 -0.00010 0.00003 0.00005 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0.00002 -0.00001 0.00017 0.00026 0.00023 -0.00002 0.00007 0.00005 0.00054 0.00053 0.00044 0.00049 0.00047 0.00039 0.00056 0.00055 0.00047 0.00039 0.00097 0.00027 0.00085 0.00014 0.00072 0.00051 0.00068 -0.00006 0.00010 -0.00047 -0.00035 0.00008 0.00020 0.00002 0.00012 -0.00014 -0.00004 -0.00007 0.00015 -0.00018 0.00003 0.00000 -0.00005 -0.00011 -0.00016 0.00003 0.00008 -0.00019 -0.00014 0.00029 -0.00024 -0.00008 0.00010 -0.00016 0.00013 0.00027 0.00000 -0.00012 -0.00008 -0.00012 -0.00011 0.00011 0.00007 -0.00050 -0.00004 0.00000 0.00004 0.00000 0.00002 -0.00002 0.00007 -0.00009 -0.00004 -0.00001 0.00006 -0.00001 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00005 0.00001 0.00004 -0.00019 0.00003 0.00019 -0.00012 0.00005 0.00010 0.00011 -0.00006 0.00003 -0.00017 -0.00001 -0.00013 0.00006 -0.00001 -0.00001 0.00013 -0.00003 0.00002 -0.00008 0.00000 0.00009 0.00011 -0.00014 0.00008 0.00006 -0.00019 0.00026 -0.00013 -0.00004 0.00010 -0.00005 -0.00019 0.00013 0.00005 -0.00002 -0.00008 0.00013 -0.00007 0.00006 -0.00008 0.00002 0.00003 0.00012 -0.00016 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00170 -0.00151 -0.00150 -0.00072 -0.00079 -0.00080 0.00124 0.00100 0.00111 0.00109 0.00086 0.00096 0.00113 0.00089 0.00100 0.00041 0.00045 0.00039 0.00033 0.00037 0.00031 0.00043 0.00046 0.00040 -0.00128 -0.00121 -0.00143 -0.00134 -0.00127 -0.00149 -0.00133 -0.00126 -0.00149 -0.00109 -0.00098 -0.00119 -0.00087 -0.00075 -0.00096 -0.00107 -0.00095 -0.00116 0.00083 0.00081 0.00061 0.00085 0.00082 0.00063 0.00093 0.00090 0.00070 0.00041 0.00084 0.00027 0.00070 0.00041 0.00084 0.00028 -0.00006 -0.00015 -0.00049 -0.00015 -0.00003 0.00026 0.00039 -0.00008 -0.00003 0.00026 0.00031 -0.00016 0.00001 -0.00028 -0.00011 0.00018 0.00004 0.00014 -0.00001 -0.00007 0.00008 -0.00024 -0.00009 2.67089 2.68885 2.64059 2.68826 2.65667 2.64081 2.71413 1.91816 2.83807 1.87378 2.99333 2.95596 2.93173 2.08546 3.01611 2.96053 2.89182 2.08220 2.07840 2.08508 2.08597 2.68029 2.68354 2.66920 2.06966 2.66822 2.07026 2.67067 2.07006 2.67108 2.07017 2.06987 1.86872 1.90083 1.91304 1.97307 1.86801 1.91682 1.88456 1.90579 1.97369 1.89938 1.83528 1.90616 1.95559 1.89075 1.89060 1.93393 1.78408 2.01787 1.93677 1.88649 1.95087 1.95270 1.91049 1.87262 1.87461 1.90014 1.85471 1.85240 1.92289 1.85337 1.95940 2.01135 1.86416 1.87904 1.92098 1.83962 1.96861 1.98469 2.14008 2.06877 2.07247 2.10381 2.10570 2.07366 2.10622 2.08200 2.09479 2.10063 2.08733 2.09522 2.09782 2.08907 2.09625 2.08531 2.09821 2.09964 -0.52887 1.59264 -2.66793 -1.44800 0.78269 2.78928 1.02110 -1.09658 3.09163 -1.12352 3.04198 0.94701 3.06066 0.94298 -1.15199 -1.10336 2.99795 0.84182 1.07423 -1.10764 3.01942 -3.13249 0.96883 -1.18730 -1.35964 0.74100 2.84883 2.78102 -1.40152 0.70631 0.71764 2.81829 -1.35707 -0.68244 -2.74580 1.41255 1.47974 -0.58362 -2.70845 -2.66904 1.55079 -0.57404 -3.09934 1.10392 -0.98962 1.03315 -1.04677 -3.14031 -1.07078 3.13248 1.03894 -2.63249 0.57550 -0.47315 2.73485 1.70914 -1.36605 -3.08511 0.05071 -0.01006 3.12576 3.09348 -0.02845 0.01568 -3.10626 -0.00155 3.14040 -3.13747 0.00447 -0.00970 -3.14134 3.11209 -0.01955 0.00771 -3.13992 -3.13424 0.00132 -0.00212 -3.13767 3.12948 -0.00607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000020 0.005719 0.001197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.608205e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 13 13 13 14 14 14 10 26 11 27 10 11 12 21 13 14 15 22 23 24 25 16 17 18 28 19 29 20 30 20 31 32 1.4132 1.423 1.3974 1.4225 1.4059 1.3974 1.4361 1.015 1.5019 0.9916 1.5841 1.5643 1.5513 1.1035 1.5963 1.5667 1.5303 1.1018 1.0998 1.1034 1.1039 1.4183 1.4201 1.4125 1.0952 1.4119 1.0955 1.4132 1.0954 1.4135 1.0955 1.0953 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 11 10 10 10 11 11 12 7 7 7 9 9 13 8 8 8 9 9 15 9 9 9 23 23 24 1 1 1 2 2 3 4 4 4 5 5 6 11 11 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 26 27 11 12 21 12 21 21 9 13 14 13 14 14 9 15 22 15 22 22 23 24 25 24 25 25 2 3 10 3 10 10 5 6 10 6 10 10 16 17 17 18 28 28 19 29 29 20 30 30 20 31 31 19 32 32 107.067 108.9088 109.6064 113.0595 107.0278 109.8145 107.9844 109.1907 113.0782 108.8199 105.1577 109.2129 112.057 108.3326 108.331 110.8028 102.2208 115.6163 110.9614 108.0893 111.7757 111.886 109.4629 107.288 107.4007 108.8781 106.2626 106.1311 110.1843 106.1753 112.2732 115.244 106.803 107.6643 110.0749 105.3951 112.7902 113.7157 122.6225 118.5247 118.7475 120.5362 120.6521 118.811 120.6757 119.283 120.0318 120.358 119.5958 120.0463 120.1952 119.6963 120.1062 119.4818 120.2172 120.3002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 26 26 26 27 27 27 11 11 11 12 12 12 21 21 21 10 10 10 12 12 12 21 21 21 10 10 10 11 11 11 21 21 21 7 7 7 9 9 9 14 14 14 7 7 7 9 9 9 13 13 13 8 8 9 9 22 22 11 11 17 17 11 11 16 16 15 15 28 28 15 15 29 29 16 16 30 30 17 17 31 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 10 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 13 14 9 15 22 7 13 14 7 13 14 7 13 14 8 15 22 8 15 22 8 15 22 23 24 25 23 24 25 23 24 25 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 16 17 16 17 16 17 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 -30.2047 91.3375 -152.7752 -82.9233 44.89 159.8598 58.4337 -62.8869 177.0741 -64.4358 174.2435 54.2045 175.2982 53.9776 -66.0614 -63.2416 171.7443 48.2105 61.5301 -63.484 172.9822 -179.5026 55.4833 -68.0505 -77.8286 42.5255 163.308 159.4175 -80.2284 40.5541 41.1944 161.5485 -77.669 -39.0385 -157.267 81.0014 84.8325 -33.396 -155.1276 -152.8634 88.908 -32.8236 -177.6269 63.2039 -56.7358 59.1466 -60.0227 -179.9624 -61.4046 179.4261 59.4865 -150.8543 32.9257 -27.1249 156.6551 97.9032 -78.3168 -176.7798 2.909 -0.5678 179.121 177.2521 -1.6286 0.8831 -177.9976 -0.0843 179.9332 -179.7787 0.2387 -0.5467 -179.9864 178.3256 -1.114 0.4313 -179.9065 -179.5862 0.0759 -0.1176 -179.7795 179.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.11761919999987 AuxInfo=1/0/N:12,20,18,19,16,17,9,15,11,10,13,14,1,2,3,4,5,6,8,7/E:(3,4)(5,6)(11,12)(13,14,15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:32FFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s1s2s3s10;s4s5s6s10;s11;s15;s15;s16;s17;s18s19;s9;s11;s12;s12;s12;s7;s8;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.177252 0.000000 2.171332 2.183058 0.000000 4.212653 2.747186 3.372735 0.000000 4.753396 4.223549 4.056061 2.174862 0.000000 4.043913 3.404381 2.455636 2.169856 2.178572 0.000000 2.731391 3.576933 2.784220 3.582228 2.770993 2.786172 0.000000 3.013241 4.424260 4.626358 5.257462 4.785956 5.334211 2.779384 0.000000 2.958283 2.953494 3.785748 2.993794 3.003215 3.803631 2.446730 2.460242 0.000000 2.384784 2.384916 2.398731 2.380394 2.389430 2.394904 1.436497 3.074282 1.576418 0.000000 2.717556 3.503952 4.345955 4.434583 4.467108 5.035882 3.055184 1.428074 1.563493 2.641759 0.000000 4.384933 4.382432 4.999310 3.557784 2.771868 4.359710 3.021313 3.006227 1.538224 2.602880 2.536848 0.000000 1.353859 1.351647 1.350029 2.938808 3.706639 2.822006 2.366829 3.605969 2.584048 1.534821 3.081615 3.960830 0.000000 3.700867 2.961022 2.822357 1.354445 1.350247 1.349734 2.373535 4.495930 2.612394 1.531335 4.013130 3.099384 2.501406 0.000000 4.099037 4.623357 5.793047 5.404116 5.471292 6.352437 4.471272 2.383767 2.587077 4.000451 1.518156 3.007133 4.480770 5.197457 0.000000 4.581005 4.730101 6.295635 5.781580 6.292370 7.022813 5.495405 3.599725 3.390890 4.761508 2.500048 3.999535 4.954659 5.866804 1.381582 0.000000 5.176051 5.854092 6.804459 6.266378 5.911849 7.105600 5.005489 2.734480 3.390627 4.812833 2.499853 3.201308 5.550547 5.924645 1.381622 2.415888 0.000000 5.964333 6.055549 7.684546 6.937514 7.396014 8.308636 6.777011 4.715869 4.619268 6.074555 3.781913 4.932335 6.340873 7.097842 2.392867 1.394976 2.789766 0.000000 6.432599 6.968870 8.106573 7.346306 7.074961 8.378611 6.386068 4.093654 4.618951 6.114756 3.781686 4.310297 6.816557 7.145602 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3.508742 2.704065 3.894005 2.637645 3.698441 0.000000 4.289815 5.073083 5.781287 5.662499 4.805609 5.789442 3.225141 0.991601 2.846400 3.587985 2.050424 2.791765 4.537276 4.821007 2.574171 3.781114 2.754595 4.773562 4.008380 4.870672 3.798435 2.857554 3.882982 2.543599 2.665310 2.338845 0.000000 5.087905 3.857164 5.801001 4.556996 5.219210 6.225278 5.206176 4.172988 2.709911 4.166977 2.823580 3.101030 4.572790 4.899292 2.189750 1.095222 3.443521 2.164654 3.917798 3.434417 2.092433 3.338475 3.372794 4.143768 2.716131 4.981155 4.252934 0.000000 4.877312 5.585802 6.837425 7.149770 6.892904 7.598862 5.102485 2.488628 4.197416 5.158809 2.714938 4.602799 5.493752 6.603069 2.176897 3.434233 1.095540 3.914419 2.177627 3.441447 4.734237 2.971554 5.643665 4.778273 4.124756 4.186156 2.460531 4.350598 0.000000 7.221133 6.094916 8.179734 6.966537 7.543127 8.700493 7.494580 5.885850 5.074116 6.590266 4.757689 5.157559 6.925624 7.358925 3.446408 2.173356 3.914556 1.095433 3.436306 2.178875 4.572416 5.218651 5.414403 6.103971 4.368798 7.092548 5.742115 2.481333 5.009764 0.000000 7.098901 7.332811 8.966229 8.893404 8.792416 9.745521 7.438634 4.854830 6.013251 7.273524 4.709789 6.181783 7.586132 8.600311 3.449606 3.918250 2.173974 3.436707 1.095487 2.179784 6.251508 5.013618 7.057934 6.554909 5.358508 6.574573 4.584838 5.013251 2.503002 4.345327 0.000000 8.046396 7.541439 9.521988 8.829609 9.066236 10.206880 8.402665 6.159758 6.352597 7.841373 5.471080 6.407432 8.161446 8.912487 3.942699 3.444172 3.442967 2.180622 2.181730 1.095329 6.199875 5.870193 6.977038 7.095147 5.464170 7.733462 5.884008 4.335720 4.347796 2.512980 2.515620 0.000000 0.6316208 0.1989417 0.1880835 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= 217 219 220 221 221 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9212 LenP2D= 29995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.91D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1212.22380834855 -1212.26942042173 -0.045612073180 -1212.60402644315 -0.334606021416 -1212.61899761729 -0.014971174143 -1212.62257329220 -0.003575674904 -1212.62303971795 -0.000466425753 -1212.62307113243 -0.000031414480 -1212.62307514697 -0.000004014541 -1212.62318166040 -0.000106513432 -1212.62318224970 -0.000000589298 -1212.62318218359 0.000000066110 -1212.62318234400 -0.000000160412 -1212.62318235103 -0.000000007029 -1212.62318235153 -0.000000000506 -1212.62318235151 0.000000000022 -1212.62318235154 -0.000000000032 -1212.62318235 16 1.208994978168e+03 -6.510146130263e+03 2.262470924097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400078. IVT= 172278 IEndB= 172278 NGot= 4160749568 MDV= 3843044691 LenX= 3843044691 LenY= 3842994074 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06369016e+00 3.43563889e-01 2.24177051e-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 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.022426365 -0.032676429 -0.031546950 -0.008159957 -0.013069991 0.048698557 0.041864546 -0.014458932 -0.011740671 -0.007946485 -0.004647450 0.051005684 -0.001230092 0.043817512 -0.014347799 0.043661346 -0.005735642 -0.013335737 0.016687882 0.022377406 -0.011747263 0.001606487 -0.015082631 -0.027631117 -0.005928788 0.000378980 0.023114119 -0.026822830 -0.002160190 -0.014920653 -0.003160645 -0.003001438 0.012586533 0.007518299 0.007938453 0.004510642 -0.001708426 0.029807441 0.009311523 -0.018273471 -0.014125970 -0.014678322 0.035910633 -0.000425449 -0.004285418 -0.006338316 -0.007518854 0.013968859 -0.014981706 0.014833378 -0.009242998 -0.005332126 -0.006350962 0.011486589 -0.006492973 0.007444876 -0.006432267 -0.012864253 0.001955861 0.004199587 -0.001643812 -0.002714467 0.005881029 0.002377863 -0.004703711 0.002529705 0.004301093 0.003392274 -0.000504032 0.001556841 0.003726758 -0.006177221 -0.007848398 -0.006989127 -0.000851059 -0.006914342 -0.014885803 -0.013615693 0.005711966 0.017410375 -0.007387559 0.005344450 -0.005074171 0.002227477 0.004818113 -0.001313952 -0.004683730 -0.002941221 -0.003254697 0.005076331 -0.003954640 0.004250042 -0.003327036 -0.006390670 0.000856510 0.001858890 0.051005684 0.015710216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1212.67114003781 -1212.67116494835 -0.000024910546 -1212.67116458232 0.000000366036 -1212.67116522402 -0.000000641707 -1212.67116522976 -0.000000005735 -1212.67116523492 -0.000000005160 -1212.67116523510 -0.000000000184 -1212.67116523512 -0.000000000016 -1212.67116524 8 1.207272488843e+03 -6.435879974911e+03 2.226897645489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400078. IVT= 172278 IEndB= 172278 NGot= 4160749568 MDV= 3843044691 LenX= 3843044691 LenY= 3842994074 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.321548 -24.321336 -24.320035 -24.318955 -24.317669 -24.314084 -18.812530 -18.787726 -10.168760 -10.168534 -10.041886 -9.995880 -9.959598 -9.945123 -9.931921 -9.929816 -9.929466 -9.928835 -9.928699 -9.912136 -1.211598 -1.205178 -1.132979 -1.130436 -1.127741 -1.125767 -0.986372 -0.965073 -0.804545 -0.779803 -0.732469 -0.703637 -0.697172 -0.663260 -0.647279 -0.609428 -0.584948 -0.569375 -0.553557 -0.547893 -0.541706 -0.533222 -0.528554 -0.515414 -0.507272 -0.490915 -0.468191 -0.453595 -0.447992 -0.435758 -0.420855 -0.412604 -0.408365 -0.405844 -0.402484 -0.397971 -0.396165 -0.389998 -0.382116 -0.379775 -0.372040 -0.368018 -0.363117 -0.361994 -0.361022 -0.358559 -0.352029 -0.346601 -0.340030 -0.338749 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13103 0.86121 1.03183 0.91164 1.36265 1.34641 1.19989 0.46992 0.45389 0.38096 1.13103 0.86123 1.03106 0.91123 1.32984 1.36529 1.21315 0.45767 0.46460 0.39322 1.13104 0.86120 1.03450 0.90618 1.12568 1.37918 1.40531 0.32765 0.46439 0.48978 1.13103 0.86122 1.03146 0.91068 1.41079 1.38715 1.10932 0.50067 0.49040 0.32889 1.13103 0.86121 1.03200 0.91083 1.41886 1.08308 1.40996 0.49118 0.30975 0.49389 1.13104 0.86119 1.03384 0.91044 1.12335 1.40218 1.38375 0.32496 0.48004 0.47271 1.13231 0.85942 0.94181 0.92773 1.17726 1.30453 0.96854 0.36501 0.49894 0.23612 1.13233 0.85952 0.94020 0.92115 1.26178 1.09931 1.08015 0.49124 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0.51393 0.18523 0.51072 0.23293 0.50765 0.25283 0.50965 0.25086 0.44848 0.16502 0.47913 0.15116 0.51759 0.24702 0.51320 0.21395 0.51525 0.25060 0.51526 0.25039 0.51499 0.24800 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 F F F F F F O O C C C C C C C C C C C C H H H H H H H H H H H H -0.149445 -0.158320 -0.124887 -0.161617 -0.141783 -0.123500 -0.411660 -0.481047 -0.179281 0.010963 -0.209135 -0.749767 0.367775 0.361442 0.357162 -0.386050 -0.388778 -0.243875 -0.225267 -0.234616 0.265516 0.300845 0.256355 0.239521 0.239491 0.386497 0.369712 0.235387 0.272852 0.234149 0.234348 0.237012 0.00000 -2.63110119e+00 8.37925167e-01 1.75474527e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6876 2.1298 0.4460 7.0327 -117.1977 -119.5800 -112.5380 -1.5539 1.9041 -1.7422 -0.7591 -3.1414 3.9006 -1.5539 1.9041 -1.7422 -107.2040 16.9008 21.1217 8.5207 1.2052 10.2941 -23.0986 13.1883 -0.8158 0.4702 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-0.000011328 -0.000003412 -0.000011371 -0.000013086 -0.000021303 0.000020927 0.000002621 -0.000022919 -0.000008482 -0.000002669 0.000000139 0.000009169 -0.000004864 -0.000000022 -0.000002013 -0.000000160 -0.000007305 -0.000011136 -0.000001742 -0.000001979 -0.000027784 0.000008261 -0.000031645 -0.000000504 0.000008902 -0.000009252 -0.000007517 -0.000020198 -0.000006569 0.000000391 -0.000001003 -0.000006761 -0.000002850 0.000003197 -0.000005952 -0.000002960 0.000000691 -0.000011051 -0.000001760 290.11761919999987 AuxInfo=1/0/N:12,20,18,19,16,17,9,15,11,10,13,14,1,2,3,4,5,6,8,7/E:(3,4)(5,6)(11,12)(13,14,15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:32FFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s1s2s3s10;s4s5s6s10;s11;s15;s15;s16;s17;s18s19;s9;s11;s12;s12;s12;s7;s8;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000036944 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H12F6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.11761919999987 0 1 AuxInfo=1/0/N:12,20,18,19,16,17,9,15,11,10,13,14,1,2,3,4,5,6,8,7/E:(3,4)(5,6)(11,12)(13,14,15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:32FFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s1s2s3s10;s4s5s6s10;s11;s15;s15;s16;s17;s18s19;s9;s11;s12;s12;s12;s7;s8;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17069.inp" -scrdir="/scratch/" chk=000036944-Freq.chk nprocshared=8 mem=31GB #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 000036944 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 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 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 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| 0.000283 0.000081 0.078270 0.021346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.094857e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1789.0387107418 224 528 224 77 77 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 32 32 32 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 0 290.11761919999987 AuxInfo=1/0/N:12,20,18,19,16,17,9,15,11,10,13,14,1,2,3,4,5,6,8,7/E:(3,4)(5,6)(11,12)(13,14,15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:32FFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s1s2s3s10;s4s5s6s10;s11;s15;s15;s16;s17;s18s19;s9;s11;s12;s12;s12;s7;s8;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269023 0.000000 2.246606 2.255107 0.000000 4.332842 3.045320 3.101668 0.000000 4.887593 4.525294 4.175886 2.270796 0.000000 4.050934 3.934453 2.562613 2.276533 2.229905 0.000000 2.700852 3.693009 3.155919 3.648905 2.857546 2.807814 0.000000 3.322678 4.298544 4.952082 5.244187 4.659263 5.279599 2.656304 0.000000 3.229045 2.782431 3.824785 2.991662 3.042523 3.868664 2.520944 2.486062 0.000000 2.470269 2.509009 2.530528 2.451104 2.477399 2.483576 1.436116 2.989853 1.584066 0.000000 2.996117 3.194757 4.444539 4.442865 4.458180 5.055016 3.002962 1.501905 1.564284 2.572785 0.000000 4.640502 4.267842 5.080301 3.534694 2.747650 4.383706 3.121457 2.957259 1.551346 2.615538 2.549290 0.000000 1.413223 1.423002 1.397385 2.946470 3.838471 2.980827 2.467746 3.703862 2.592639 1.596321 3.059169 3.996697 0.000000 3.757843 3.283245 2.803468 1.422515 1.405938 1.397389 2.386096 4.398909 2.612967 1.566664 3.978556 3.074066 2.564352 0.000000 4.328545 4.155779 5.796198 5.446409 5.553548 6.422991 4.486015 2.495997 2.618898 3.976138 1.530282 3.131795 4.401738 5.225149 0.000000 5.177787 4.359753 6.278303 5.394452 5.805903 6.822292 5.365135 3.785110 3.040613 4.548537 2.587184 3.385159 4.949094 5.519535 1.418311 0.000000 5.080391 5.322831 6.854598 6.803059 6.723119 7.575537 5.321951 2.846910 3.885864 5.100586 2.536539 4.242803 5.465414 6.450613 1.420114 2.442490 0.000000 6.461324 5.626627 7.637173 6.699110 7.112090 8.219359 6.732962 4.913981 4.439929 5.959818 3.878097 4.596196 6.314876 6.900206 2.458150 1.412498 2.819151 0.000000 6.385917 6.404167 8.119074 7.877408 7.876789 8.854038 6.698177 4.233807 5.056160 6.391106 3.845515 5.257766 6.728727 7.664648 2.460931 2.822800 1.411928 2.441600 0.000000 6.988643 6.538731 8.467349 7.838053 8.051079 9.142576 7.311805 5.100097 5.285329 6.758826 4.375909 5.409403 7.097148 7.863734 2.847371 2.451563 2.449283 1.413240 1.413486 0.000000 3.578032 2.361720 3.876650 2.686346 3.450342 4.149077 3.426272 3.432045 1.103539 2.179647 2.175033 2.179442 2.726182 2.864632 2.819905 2.757098 4.220649 4.122212 5.216122 5.182251 0.000000 2.208160 2.662311 3.959538 4.636554 4.996387 5.122958 3.186645 2.042143 2.212284 2.727480 1.101832 3.513055 2.598807 4.231116 2.145430 3.133986 2.937667 4.356192 4.219742 4.800406 2.576669 0.000000 5.293891 4.559298 5.303759 3.112804 2.369945 4.266075 3.729637 4.033276 2.209587 3.032364 3.495928 1.099845 4.400536 2.937067 3.992967 3.921108 5.187928 5.057507 6.089998 6.039476 2.433019 4.369744 0.000000 4.801845 4.878195 5.277828 4.007235 2.597573 4.289722 2.744001 2.829452 2.213643 2.765040 2.986159 1.103368 4.295204 3.179975 3.759906 4.284978 4.646500 5.459099 5.744577 6.096663 3.092946 3.924000 1.774358 0.000000 5.252177 4.853830 5.967356 4.471073 3.818846 5.474232 4.000919 3.073109 2.183200 3.544456 2.630798 1.103859 4.769171 4.148905 2.642592 2.767710 3.617303 3.784953 4.441458 4.515463 2.629294 3.701339 1.776037 1.795573 0.000000 2.735618 3.963111 3.830745 4.376974 3.577360 3.809191 1.015045 1.727912 2.483324 1.987057 2.446706 3.045355 2.889811 3.230019 3.870221 4.935328 4.514976 6.235225 5.907764 6.650759 3.508743 2.704066 3.894005 2.637645 3.698441 0.000000 4.289815 5.073083 5.781287 5.662499 4.805610 5.789442 3.225141 0.991601 2.846400 3.587985 2.050424 2.791765 4.537277 4.821008 2.574172 3.781115 2.754595 4.773563 4.008380 4.870672 3.798436 2.857554 3.882982 2.543599 2.665310 2.338844 0.000000 5.087905 3.857164 5.801000 4.556996 5.219210 6.225278 5.206176 4.172988 2.709911 4.166977 2.823580 3.101029 4.572790 4.899292 2.189749 1.095222 3.443521 2.164655 3.917798 3.434416 2.092433 3.338476 3.372793 4.143767 2.716132 4.981155 4.252934 0.000000 4.877311 5.585802 6.837425 7.149770 6.892904 7.598862 5.102485 2.488628 4.197416 5.158809 2.714938 4.602799 5.493752 6.603069 2.176897 3.434233 1.095540 3.914420 2.177627 3.441447 4.734237 2.971554 5.643666 4.778273 4.124757 4.186156 2.460532 4.350598 0.000000 7.221133 6.094917 8.179734 6.966537 7.543128 8.700493 7.494581 5.885850 5.074117 6.590266 4.757689 5.157559 6.925624 7.358926 3.446408 2.173355 3.914556 1.095433 3.436307 2.178875 4.572416 5.218651 5.414402 6.103971 4.368798 7.092549 5.742115 2.481333 5.009765 0.000000 7.098901 7.332811 8.966229 8.893404 8.792416 9.745521 7.438634 4.854830 6.013250 7.273524 4.709789 6.181782 7.586132 8.600310 3.449606 3.918250 2.173973 3.436706 1.095487 2.179783 6.251507 5.013617 7.057934 6.554909 5.358507 6.574573 4.584838 5.013251 2.503002 4.345327 0.000000 8.046396 7.541440 9.521988 8.829609 9.066237 10.206880 8.402666 6.159759 6.352598 7.841373 5.471080 6.407431 8.161447 8.912488 3.942700 3.444171 3.442967 2.180622 2.181731 1.095330 6.199875 5.870192 6.977038 7.095147 5.464171 7.733463 5.884008 4.335720 4.347796 2.512980 2.515620 0.000000 C12H12F6O2 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 0 290.11761919999987 AuxInfo=1/0/N:12,20,18,19,16,17,9,15,11,10,13,14,1,2,3,4,5,6,8,7/E:(3,4)(5,6)(11,12)(13,14,15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:32FFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s1s2s3s10;s4s5s6s10;s11;s15;s15;s16;s17;s18s19;s9;s11;s12;s12;s12;s7;s8;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6316208 0.1989417 0.1880835 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= 10440 NPrTT= 54412 LenC2= 9212 LenP2D= 29995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.91D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 217 219 220 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1212.27242225392 -1212.22262906855 0.049793185371 -1212.63409553302 -0.411466464466 -1212.66487368115 -0.030778148127 -1212.66958962801 -0.004715946869 -1212.67078067132 -0.001191043305 -1212.67083113773 -0.000050466406 -1212.67083741409 -0.000006276361 -1212.67120862079 -0.000371206707 -1212.67120876166 -0.000000140863 -1212.67120900399 -0.000000242332 -1212.67120914888 -0.000000144886 -1212.67120916649 -0.000000017619 -1212.67120916717 -0.000000000675 -1212.67120916724 -0.000000000068 -1212.67120916727 -0.000000000036 -1212.67120917 16 1.207272480503e+03 -6.435880144519e+03 2.226897744107e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400446. IVT= 172646 IEndB= 172646 NGot= 4160749568 MDV= 3843044323 LenX= 3843044323 LenY= 3842993706 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237457. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.14D-14 1.01D-09 XBig12= 2.36D+02 8.66D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.14D-14 1.01D-09 XBig12= 5.77D+01 1.30D+00. 96 vectors produced by pass 2 Test12= 1.14D-14 1.01D-09 XBig12= 2.66D-01 4.97D-02. 96 vectors produced by pass 3 Test12= 1.14D-14 1.01D-09 XBig12= 1.98D-04 1.63D-03. 78 vectors produced by pass 4 Test12= 1.14D-14 1.01D-09 XBig12= 4.37D-08 1.68D-05. 11 vectors produced by pass 5 Test12= 1.14D-14 1.01D-09 XBig12= 4.63D-12 1.69D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.01D-09 XBig12= 1.88D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 476 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.522 1.660 105.883 4.872 16.690 120.647 284.441 5.534 182.406 8.211 52.712 242.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1774.800S Thu May 4 18:44:37 2017 -24.32156 -24.32134 -24.32004 -24.31894 -24.31767 -24.31408 -18.81252 -18.78774 -10.16877 -10.16853 -10.04190 -9.99587 -9.95960 -9.94512 -9.93192 -9.92981 -9.92946 -9.92883 -9.92869 -9.91213 -1.21160 -1.20518 -1.13298 -1.13044 -1.12774 -1.12577 -0.98637 -0.96507 -0.80454 -0.77981 -0.73247 -0.70363 -0.69717 -0.66327 -0.64728 -0.60943 -0.58495 -0.56937 -0.55356 -0.54789 -0.54171 -0.53322 -0.52856 -0.51542 -0.50727 -0.49092 -0.46819 -0.45359 -0.44799 -0.43576 -0.42085 -0.41261 -0.40837 -0.40584 -0.40248 -0.39797 -0.39616 -0.39000 -0.38212 -0.37978 -0.37204 -0.36802 -0.36312 -0.36199 -0.36103 -0.35856 -0.35203 -0.34660 -0.34003 -0.33875 -0.32609 -0.32245 -0.30122 -0.27304 -0.26033 -0.25028 -0.24526 -0.06745 -0.06302 -0.02178 -0.00633 0.00980 0.01982 0.02868 0.03274 0.05221 0.05848 0.06413 0.08256 0.09015 0.09766 0.10532 0.11669 0.12135 0.12447 0.13339 0.13786 0.14452 0.14913 0.16089 0.16527 0.17132 0.17691 0.19351 0.20190 0.21281 0.22132 0.23377 0.23668 0.25269 0.25499 0.25692 0.26876 0.27008 0.28520 0.30271 0.30990 0.31769 0.32249 0.32845 0.34330 0.34592 0.34819 0.35372 0.37022 0.37862 0.38335 0.38749 0.39436 0.40098 0.41488 0.42224 0.44011 0.44469 0.45366 0.46373 0.47842 0.49161 0.49718 0.51490 0.52385 0.54823 0.58061 0.59440 0.60781 0.62540 0.63928 0.64778 0.67399 0.68996 0.70934 0.72718 0.73393 0.74793 0.77891 0.79198 0.80732 0.83089 0.83267 0.85970 0.86625 0.88742 0.89462 0.89578 0.91327 0.93107 0.94193 0.96358 0.97100 0.98528 0.99188 1.01151 1.02192 1.03003 1.03033 1.04156 1.05353 1.07789 1.08734 1.11370 1.12326 1.12607 1.13956 1.15392 1.15704 1.17953 1.19658 1.20519 1.22018 1.22528 1.27575 1.29745 1.33058 1.38343 1.46842 1.49482 1.68210 1.77148 1.85369 1.86553 1.91535 1.92261 2.13422 2.19184 22.23517 22.32545 22.36475 22.50104 22.52768 22.53570 22.59044 22.61501 22.63422 22.66209 22.67538 22.75562 41.46151 41.55240 52.91201 52.92100 52.95199 52.95907 53.02201 53.05851 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 F F F F F F O O C C C C C C C C C C C C H H H H H H H H H H H H -0.149369 -0.158267 -0.124878 -0.161615 -0.141794 -0.123478 -0.411464 -0.481037 -0.178927 0.010151 -0.209139 -0.749781 0.367897 0.361445 0.357395 -0.386144 -0.388868 -0.243910 -0.225267 -0.234598 0.265541 0.300919 0.256340 0.239469 0.239473 0.386503 0.369690 0.235351 0.272865 0.234164 0.234331 0.236999 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F F F F F F O O C C C C C C C C C C C C -0.149369 -0.158267 -0.124878 -0.161615 -0.141794 -0.123478 -0.024961 -0.111347 0.086615 0.010151 0.091781 -0.014498 0.367897 0.361445 0.357395 -0.150792 -0.116004 -0.009746 0.009065 0.002401 0.00000 -2.64819693e+00 -7.85227621e-01 1.60017396e-01 1.77522290e+02 1.66049909e+00 1.05882609e+02 4.87183526e+00 1.66896241e+01 1.20647435e+02 -9.9181 -0.0009 -0.0008 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