Gaussian 09 GINC-KIMIK2029 CBGUSER 000198478 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 305.1453095999998 0 1 AuxInfo=1/0/N:22,18,19,16,15,11,12,17,13,10,21,14,20,1,2,3,9,8,7,6,5,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,19.1,20.1/rA:35FFFOOO1O1NNCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;;;;s4;s8s10;s5s10;s8;s4s6s8;s13;s13;s15;s16;s17s18;s1s2s3s17;s5s7s9;s9;s10;s11;s11;s12;s12;s15;s16;s18;s19;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24112.inp" -scrdir="/scratch/" chk=000198478.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198478 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 19 19 19 16 16 16 16 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 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 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 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 R36 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 22 22 22 20 20 20 10 14 12 21 14 21 11 13 14 21 22 32 11 12 23 24 25 26 27 15 16 17 28 18 29 19 20 19 30 31 33 34 35 1.343 1.3446 1.3452 1.4665 1.3941 1.4491 1.3996 1.2014 1.2165 1.4908 1.4245 1.4161 1.3755 1.477 1.0155 1.5429 1.5332 1.1116 1.1195 1.1111 1.1109 1.1048 1.4074 1.4128 1.4013 1.0901 1.3905 1.0969 1.3959 1.5094 1.4023 1.0921 1.0899 1.1041 1.1087 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 10 12 11 11 13 21 21 22 4 4 4 11 11 12 8 8 8 10 10 24 5 5 5 10 10 26 8 8 15 4 4 6 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 3 5 5 7 9 9 9 33 33 34 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 14 21 13 14 14 22 32 32 11 12 23 12 23 23 10 24 25 24 25 25 10 26 27 26 27 27 15 16 16 6 8 8 17 28 28 18 29 29 19 20 20 19 30 30 18 31 31 2 3 17 3 17 17 7 9 9 33 34 35 34 35 35 111.4569 116.0688 122.6909 111.1731 126.1356 120.2227 121.1271 118.4581 105.4716 105.3495 104.9951 115.0437 113.4304 111.4767 103.2472 111.6227 110.7932 112.1385 111.9199 107.1878 109.2117 101.9163 110.1733 111.1983 113.4907 110.2331 119.9098 120.015 120.075 120.9795 108.3974 130.6219 119.1154 121.0045 119.8793 119.5352 120.5629 119.9019 121.1841 117.8525 120.9633 120.9896 119.5374 119.4731 119.1003 121.5904 119.3094 103.4878 103.3934 116.4253 103.7793 114.1135 114.1148 122.8367 108.1769 128.9708 110.746 111.0686 110.1121 107.8212 109.0928 107.9139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 14 14 14 10 10 21 21 21 12 12 13 13 13 14 14 14 11 11 14 14 11 11 13 13 22 22 32 32 21 21 21 32 32 32 4 4 4 12 12 12 23 23 23 4 4 4 11 11 11 23 23 23 8 8 16 16 8 8 15 15 13 13 28 28 13 13 29 29 15 15 20 20 15 15 15 19 19 19 16 16 30 30 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 10 10 10 14 14 12 12 12 21 21 11 11 11 11 11 11 13 13 13 13 14 14 14 14 21 21 21 21 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 19 19 19 19 11 12 23 6 8 10 26 27 7 9 10 24 25 10 24 25 15 16 15 16 4 6 4 6 5 7 5 7 33 34 35 33 34 35 8 24 25 8 24 25 8 24 25 5 26 27 5 26 27 5 26 27 17 28 17 28 18 29 18 29 19 20 19 20 19 30 19 30 18 31 18 31 1 2 3 1 2 3 17 31 17 31 -4.8853 117.2183 -124.9694 -177.5191 2.8301 81.5042 -160.7926 -43.7862 -4.5296 176.7861 176.3758 55.7273 -63.6487 -3.4058 -124.0543 116.5697 -1.6509 178.1788 178.0969 -2.0734 0.5531 -179.0524 -179.2193 1.1752 -178.0074 3.4144 -3.1211 178.3008 114.745 -5.0327 -124.5112 -60.2764 179.946 60.4675 4.8078 125.1042 -114.3918 -110.8178 9.4787 129.9827 119.1725 -120.5311 -0.027 148.5204 36.8246 -88.1365 -95.7839 152.5203 27.5591 35.1718 -76.524 158.5148 179.5653 -0.7561 -0.2643 179.4143 -179.718 0.3022 0.1114 -179.8684 0.2361 -179.8675 -179.4462 0.4501 0.0759 -179.9569 -179.9442 0.023 -0.0524 179.9063 -179.9455 0.0132 178.0609 -61.4223 57.6733 -2.0425 118.4743 -122.4302 -0.106 179.9343 179.9268 -0.0329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 10368 LenP2D= 32737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.94D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00116 0.00203 0.00616 0.00694 0.00918 0.01013 0.01192 0.01247 0.01597 0.01867 0.01887 0.01974 0.02068 0.02073 0.02103 0.02108 0.02119 0.02159 0.02251 0.03665 0.04129 0.04587 0.05122 0.05724 0.05955 0.06171 0.06860 0.07184 0.07637 0.08019 0.08105 0.09664 0.10341 0.11557 0.12289 0.13948 0.15373 0.15902 0.15992 0.16001 0.16002 0.16010 0.16040 0.16116 0.16588 0.19688 0.21621 0.22014 0.22258 0.23274 0.23531 0.23820 0.24157 0.24864 0.24903 0.25067 0.25213 0.25526 0.25654 0.26133 0.27528 0.29350 0.31822 0.32317 0.32457 0.32470 0.32690 0.32779 0.33222 0.33233 0.33279 0.33920 0.34572 0.34680 0.34764 0.34877 0.34915 0.35874 0.38206 0.38731 0.41099 0.41319 0.41952 0.43244 0.44114 0.44414 0.45018 0.45366 0.45681 0.47054 0.49318 0.49940 0.51680 0.55590 0.56572 0.58808 0.93992 1.02086 RFO step: Lambda=-8.61205480D-09. 1 2 0.00021141 0.00000004 0.00000005 0.00000004 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 R36 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 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.67469 2.69554 2.68082 2.82110 2.68377 2.79642 2.68457 2.35093 2.38124 2.79910 2.68862 2.65474 2.58762 2.77211 1.92868 2.93594 2.91347 2.08260 2.08471 2.09062 2.08046 2.08741 2.68148 2.69174 2.66702 2.06450 2.66142 2.06290 2.66863 2.83796 2.66652 2.06862 2.06630 2.08844 2.08086 2.08832 1.91565 2.03074 2.12797 1.95804 2.19392 2.13313 2.04784 2.10204 1.82714 1.87000 1.86936 2.01814 1.96374 1.90572 1.79457 1.95035 1.92564 1.92741 1.95246 1.91155 1.93241 1.82958 1.92177 1.90119 1.94741 1.92794 2.07576 2.12616 2.08126 2.13027 1.89048 2.26242 2.09151 2.11429 2.07735 2.09097 2.08692 2.10524 2.11707 2.07756 2.08791 2.11826 2.07658 2.08834 2.06729 2.10276 2.11307 1.84223 1.86073 1.96950 1.84010 1.96995 1.97056 2.16495 1.90182 2.21640 1.93935 1.88664 1.93962 1.89582 1.90229 1.89919 -0.23390 1.91786 -2.32234 -3.03280 0.11431 1.61989 -2.61571 -0.54193 -0.11611 3.03037 3.02162 0.95445 -1.17673 -0.20197 -2.26915 1.88286 -0.00152 3.13910 -3.04958 0.09104 0.06358 -3.07194 3.11946 -0.01606 3.12562 -0.01091 -0.03625 3.11040 2.05945 -0.01924 -2.10221 -1.06124 -3.13994 1.06028 0.25328 2.33648 -1.81282 -1.79972 0.28348 2.41737 2.27725 -1.92274 0.21115 2.73612 0.73301 -1.40003 -1.51812 2.76195 0.62891 0.71718 -1.28593 2.86422 3.13770 0.00578 -0.00295 -3.13487 -3.13784 -0.00875 0.00278 3.13187 0.00319 3.10596 3.13532 -0.04509 -0.00285 3.13719 -3.13181 0.00823 -0.00316 -3.13273 -3.10570 0.04791 2.64219 -1.55415 0.53067 -0.53756 1.54928 -2.64908 0.00299 3.13249 -3.13704 -0.00754 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 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 -0.00002 -0.00001 -0.00001 0.00000 0.00002 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00013 0.00007 0.00011 0.00012 0.00007 0.00011 0.00012 -0.00006 -0.00010 0.00003 -0.00001 0.00003 0.00015 -0.00006 0.00006 0.00003 -0.00021 0.00007 -0.00017 0.00003 0.00001 -0.00009 -0.00011 -0.00006 0.00003 0.00018 0.00027 -0.00006 -0.00019 -0.00003 -0.00029 -0.00043 -0.00027 0.00002 -0.00007 0.00005 -0.00004 2.67477 2.69554 2.68080 2.82105 2.68376 2.79641 2.68463 2.35094 2.38123 2.79911 2.68862 2.65473 2.58759 2.77211 1.92868 2.93595 2.91350 2.08260 2.08470 2.09061 2.08046 2.08741 2.68148 2.69176 2.66706 2.06450 2.66139 2.06291 2.66861 2.83793 2.66652 2.06862 2.06630 2.08844 2.08086 2.08832 1.91562 2.03073 2.12799 1.95802 2.19391 2.13313 2.04781 2.10206 1.82714 1.87001 1.86937 2.01812 1.96376 1.90571 1.79454 1.95033 1.92562 1.92737 1.95252 1.91159 1.93242 1.82956 1.92178 1.90118 1.94744 1.92792 2.07580 2.12613 2.08126 2.13027 1.89049 2.26241 2.09150 2.11431 2.07734 2.09098 2.08691 2.10524 2.11707 2.07755 2.08791 2.11826 2.07657 2.08835 2.06730 2.10274 2.11308 1.84213 1.86070 1.96943 1.84013 1.97003 1.97064 2.16495 1.90181 2.21642 1.93935 1.88665 1.93962 1.89583 1.90229 1.89918 -0.23415 1.91758 -2.32262 -3.03263 0.11451 1.61995 -2.61567 -0.54192 -0.11610 3.03039 3.02173 0.95462 -1.17657 -0.20206 -2.26917 1.88282 -0.00184 3.13870 -3.04968 0.09086 0.06351 -3.07198 3.11918 -0.01630 3.12568 -0.01083 -0.03614 3.11054 2.05923 -0.01947 -2.10244 -1.06152 -3.14023 1.05999 0.25348 2.33663 -1.81260 -1.79951 0.28364 2.41759 2.27747 -1.92257 0.21138 2.73620 0.73312 -1.39990 -1.51805 2.76206 0.62903 0.71725 -1.28583 2.86433 3.13764 0.00568 -0.00292 -3.13489 -3.13781 -0.00860 0.00272 3.13193 0.00322 3.10575 3.13539 -0.04526 -0.00282 3.13720 -3.13190 0.00812 -0.00321 -3.13270 -3.10552 0.04818 2.64214 -1.55434 0.53064 -0.53785 1.54886 -2.64935 0.00301 3.13243 -3.13699 -0.00758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001122 0.000211 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.579938e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 22 22 22 20 20 20 10 14 12 21 14 21 11 13 14 21 22 32 11 12 23 24 25 26 27 15 16 17 28 18 29 19 20 19 30 31 33 34 35 1.4154 1.4264 1.4186 1.4929 1.4202 1.4798 1.4206 1.2441 1.2601 1.4812 1.4228 1.4048 1.3693 1.4669 1.0206 1.5536 1.5417 1.1021 1.1032 1.1063 1.1009 1.1046 1.419 1.4244 1.4113 1.0925 1.4084 1.0916 1.4122 1.5018 1.4111 1.0947 1.0934 1.1052 1.1011 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 10 12 11 11 13 21 21 22 4 4 4 11 11 12 8 8 8 10 10 24 5 5 5 10 10 26 8 8 15 4 4 6 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 3 5 5 7 9 9 9 33 33 34 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 14 21 13 14 14 22 32 32 11 12 23 12 23 23 10 24 25 24 25 25 10 26 27 26 27 27 15 16 16 6 8 8 17 28 28 18 29 29 19 20 20 19 30 30 18 31 31 2 3 17 3 17 17 7 9 9 33 34 35 34 35 35 109.7585 116.3526 121.9237 112.1873 125.7024 122.2192 117.3326 120.438 104.6873 107.1433 107.1065 115.6309 112.5142 109.1896 102.8212 111.7465 110.3313 110.4324 111.868 109.5237 110.7189 104.8275 110.1091 108.9303 111.5784 110.4627 118.9324 121.8199 119.2476 122.0556 108.3163 129.6272 119.8344 121.1397 119.0236 119.8035 119.5714 120.6211 121.2992 119.0354 119.6283 121.3676 118.9792 119.6531 118.4472 120.4792 121.0699 105.5521 106.6117 112.844 105.4297 112.87 112.9045 124.0425 108.9664 126.9904 111.1165 108.0966 111.1321 108.6227 108.9932 108.8154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 14 14 14 10 10 21 21 21 12 12 13 13 13 14 14 14 11 11 14 14 11 11 13 13 22 22 32 32 21 21 21 32 32 32 4 4 4 12 12 12 23 23 23 4 4 4 11 11 11 23 23 23 8 8 16 16 8 8 15 15 13 13 28 28 13 13 29 29 15 15 20 20 15 15 15 19 19 19 16 16 30 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 10 10 10 14 14 12 12 12 21 21 11 11 11 11 11 11 13 13 13 13 14 14 14 14 21 21 21 21 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 19 19 19 11 12 23 6 8 10 26 27 7 9 10 24 25 10 24 25 15 16 15 16 4 6 4 6 5 7 5 7 33 34 35 33 34 35 8 24 25 8 24 25 8 24 25 5 26 27 5 26 27 5 26 27 17 28 17 28 18 29 18 29 19 20 19 20 19 30 19 30 18 31 18 31 1 2 3 1 2 3 17 31 17 -13.4013 109.8853 -133.0603 -173.7668 6.5494 92.8129 -149.8691 -31.0505 -6.6525 173.6273 173.1259 54.6857 -67.4218 -11.5723 -130.0125 107.8801 -0.0871 179.8573 -174.7282 5.2163 3.6427 -176.0094 178.7317 -0.9203 179.0847 -0.625 -2.0772 178.2131 117.998 -1.1023 -120.4477 -60.8047 -179.9051 60.7496 14.512 133.8703 -103.8669 -103.1161 16.2422 138.505 130.4767 -110.165 12.0978 156.7679 41.9981 -80.2158 -86.9821 158.2481 36.0341 41.0913 -73.6785 164.1075 179.777 0.3309 -0.1689 -179.615 -179.7848 -0.5011 0.1595 179.4432 0.1828 177.9585 179.6406 -2.5836 -0.1635 179.7477 -179.4395 0.4717 -0.1808 -179.4924 -177.9436 2.7449 151.3865 -89.0462 30.4052 -30.7999 88.7674 -151.7812 0.1713 179.4786 -179.7393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.1453095999998 AuxInfo=1/0/N:22,18,19,16,15,11,12,17,13,10,21,14,20,1,2,3,9,8,7,6,5,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,19.1,20.1/rA:35FFFOOO1O1NNCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;;;;s4;s8s10;s5s10;s8;s4s6s8;s13;s13;s15;s16;s17s18;s1s2s3s17;s5s7s9;s9;s10;s11;s11;s12;s12;s15;s16;s18;s19;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.110395 0.000000 2.109546 2.116405 0.000000 8.386608 7.426492 7.393304 0.000000 9.429157 7.819495 8.074220 3.595087 0.000000 7.795373 7.295626 7.291086 2.260734 5.714135 0.000000 7.660968 5.864003 6.296433 4.504831 2.299023 6.157091 0.000000 6.115074 5.291257 5.253517 2.279223 4.556224 2.379894 4.252626 0.000000 9.841954 8.052350 8.285470 5.660104 2.247700 7.716836 2.340238 6.126159 0.000000 8.038897 6.832911 6.797714 1.466483 2.431630 3.497082 3.153393 2.378478 4.293823 0.000000 6.512539 5.338903 5.266920 2.395494 3.362242 3.576090 2.926224 1.490758 4.704717 1.542929 0.000000 8.790451 7.319356 7.651408 2.385713 1.449107 4.364906 2.712097 3.447723 3.588602 1.533204 2.595021 0.000000 4.846757 4.314198 4.292738 3.658690 5.784825 3.047740 5.035127 1.424533 7.128154 3.757450 2.558443 4.728703 0.000000 7.375528 6.642837 6.621848 1.394075 4.651567 1.201380 5.001039 1.416091 6.571803 2.364254 2.398467 3.361469 2.532542 0.000000 3.686109 2.991541 2.963125 4.706738 6.093304 4.438071 4.823479 2.451393 7.021153 4.410125 2.931884 5.279354 1.407363 3.788755 0.000000 5.064378 5.000945 5.000498 4.323910 6.954851 2.903915 6.375203 2.457426 8.454528 4.810674 3.842073 5.762500 1.412835 2.967717 2.443287 0.000000 2.426150 2.396784 2.397345 6.005168 7.457572 5.390000 6.038059 3.726163 8.272642 5.803528 4.333044 6.642310 2.421490 4.952383 1.401333 2.797234 0.000000 4.227339 4.651464 4.670536 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2.180896 2.186151 1.093441 2.733976 8.891292 10.314252 8.388636 6.196172 6.318095 9.200182 7.840749 4.336669 4.353713 2.517006 0.000000 10.420790 8.979911 8.388172 6.003899 2.341109 8.107732 3.224753 6.568732 1.020614 4.672553 5.251544 3.813606 7.588220 6.952396 7.531743 8.878953 8.767134 9.933947 9.904622 9.049678 2.049397 2.170374 4.479692 4.789829 5.552347 4.229615 4.256399 6.708525 9.159628 10.918034 10.860122 0.000000 10.420310 8.642612 8.451707 7.858261 4.292434 9.651282 3.657487 7.837805 2.131057 6.492791 6.609457 5.552519 8.525159 8.507067 8.148511 9.800296 9.128020 10.611417 10.325700 9.080977 3.203275 1.105157 6.564587 5.786263 6.945036 6.150801 5.524660 7.276620 10.262155 11.611030 11.133381 2.574242 0.000000 8.635749 6.887341 6.672961 7.017669 3.927484 8.598110 2.457789 6.559390 2.089957 5.620184 5.364495 4.952905 7.064329 7.437708 6.526919 8.361132 7.429836 9.065297 8.668749 7.307695 2.541584 1.101142 5.816134 4.430839 5.640644 5.803420 4.797416 5.625146 8.940246 10.091374 9.441028 3.020310 1.791955 0.000000 9.728141 8.212344 7.589368 7.622853 4.291084 9.482386 3.687386 7.476611 2.131201 6.149820 6.101501 5.605760 8.138142 8.264526 7.622339 9.512063 8.606473 10.298382 9.911384 8.450816 3.217279 1.105093 6.019465 5.375091 6.153684 6.339230 5.781807 6.626618 10.056681 11.355736 10.713785 2.574144 1.799322 1.794065 0.000000 0.3244501 0.1586952 0.1121085 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= 238 238 238 238 238 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 10393 LenP2D= 32814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.10D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1211.30762421345 -1211.15519713988 0.152427073565 -1211.60266720399 -0.447470064100 -1211.66981280361 -0.067145599629 -1211.73271811170 -0.062905308084 -1211.73628394922 -0.003565837520 -1211.73670118458 -0.000417235362 -1211.73673875683 -0.000037572252 -1211.73674405279 -0.000005295956 -1211.73690804919 -0.000163996403 -1211.73690807976 -0.000000030568 -1211.73690838393 -0.000000304174 -1211.73690852397 -0.000000140034 -1211.73690854873 -0.000000024758 -1211.73690855015 -0.000000001424 -1211.73690855021 -0.000000000054 -1211.73690855022 -0.000000000011 -1211.73690855 17 1.207593750772e+03 -6.502506678070e+03 2.254778396599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.19025477e+00 -5.34062590e-01 -4.02771118e-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 35 9 9 9 8 8 8 8 7 7 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 0.070807654 -0.002065595 0.009980777 -0.044445254 -0.031087129 0.051893804 -0.027039321 -0.004993954 -0.069678786 -0.005729760 0.009702791 -0.001525513 -0.018849411 0.000394034 -0.001871147 0.041061931 0.050978082 0.020041851 0.049334418 -0.034787837 0.011469898 -0.007290071 -0.001424516 -0.001778075 0.010046972 -0.020846885 0.001594474 -0.003178938 0.004061734 0.001163538 0.013407716 -0.013439932 0.000928265 -0.009032329 0.008703882 0.001500519 -0.015635457 0.009432420 -0.000855279 -0.020716437 -0.048196742 -0.016530428 -0.006241353 -0.001959350 -0.001655914 -0.001037142 0.013859716 0.002718865 0.003404579 -0.010551809 -0.001908411 0.008697776 0.002105581 0.002175339 0.012114549 -0.001383207 0.001969226 -0.001239027 0.037877576 0.007759529 -0.056214754 0.024391905 -0.014656878 -0.000456846 0.000305195 -0.001831362 -0.001275182 -0.006465144 0.006175610 -0.000137316 0.010335481 -0.005579857 0.000625767 0.001885400 0.002410824 0.009443463 -0.001498742 -0.002036959 0.003633711 0.001429363 -0.000873446 -0.001610491 -0.001247852 -0.000963851 -0.001184515 -0.003957102 -0.001098041 0.001103248 0.001245549 0.000436659 0.001550185 -0.003787725 -0.000700416 0.000611860 0.006187506 0.001212799 -0.001062380 -0.000828640 0.000232833 -0.002711875 0.006766905 0.000304320 -0.000755971 -0.001140958 -0.000424769 0.070807654 0.018613994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1211.76588484948 -1211.76596111701 -0.000076267524 -1211.76602728264 -0.000066165636 -1211.76602421610 0.000003066542 -1211.76602830825 -0.000004092155 -1211.76602825290 0.000000055351 -1211.76602836558 -0.000000112672 -1211.76602836802 -0.000000002449 -1211.76602836816 -0.000000000135 -1211.76602836821 -0.000000000047 -1211.76602836820 0.000000000003 -1211.76602837 11 1.206410772469e+03 -6.475995867301e+03 2.242302468040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V V V V V V V V V V V V V V V V -24.304116 -24.303905 -24.296430 -18.821464 -18.820192 -18.767168 -18.767084 -14.074283 -14.054533 -10.151780 -10.065997 -10.063900 -9.994942 -9.980934 -9.978535 -9.966518 -9.951197 -9.949053 -9.936218 -9.929876 -9.928146 -9.923653 -1.185818 -1.112580 -1.104354 -1.034151 -1.025674 -0.958060 -0.946300 -0.899270 -0.874905 -0.807348 -0.746053 -0.730548 -0.709064 -0.686406 -0.655578 -0.637854 -0.610980 -0.598455 -0.568701 -0.557565 -0.549105 -0.524582 -0.513395 -0.512500 -0.508789 -0.473056 -0.469976 -0.466796 -0.456768 -0.449825 -0.436274 -0.427618 -0.419042 -0.409617 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6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 1.13103 0.86124 1.03050 0.91213 1.12144 1.40497 1.38379 0.34089 0.48713 0.49170 1.13104 0.86124 1.03141 0.91310 1.38683 1.26882 1.24870 0.49402 0.41439 0.41470 1.13102 0.86125 1.02984 0.91360 1.30456 1.39766 1.20802 0.44792 0.48508 0.39267 1.13246 0.85920 0.95720 0.90791 1.03199 1.10997 1.25692 0.23432 0.32730 0.43014 1.13237 0.85936 0.94746 0.88878 1.17927 0.98291 1.25979 0.39953 0.18115 0.46569 1.13253 0.85916 0.97704 0.85241 1.19068 1.13503 1.05665 0.36576 0.30643 0.36009 1.13251 0.85922 0.97046 0.85757 1.06489 1.24151 1.08117 0.27554 0.42682 0.39441 1.15912 0.83110 0.81580 0.72128 0.98295 0.97443 1.14364 0.17508 0.12357 0.36200 1.15908 0.83130 0.82045 0.69217 0.99553 0.96288 1.17001 0.19361 0.10456 0.44300 1.17447 0.81395 0.74907 0.57547 0.88689 0.72068 0.93417 0.02331 0.04221 0.14922 1.17427 0.81417 0.73117 0.68527 0.79091 0.93061 0.93366 0.04725 0.14040 0.19051 1.17442 0.81410 0.75024 0.63189 0.82299 0.86278 0.90063 0.11277 0.13661 0.12545 1.17438 0.81409 0.76572 0.29405 0.82765 0.91011 0.83925 -0.07927 -0.11494 0.12087 1.17450 0.81426 0.79815 0.14242 0.81223 0.85853 0.80406 0.08510 0.12932 0.13125 1.17429 0.81397 0.74421 0.60078 0.92079 0.89791 0.82165 0.11464 0.14189 0.23811 1.17435 0.81406 0.75325 0.57010 0.88770 0.94873 0.78611 0.03192 0.17608 0.20105 1.17428 0.81399 0.75362 0.41634 0.92972 0.85469 0.84785 -0.15811 -0.10062 0.15558 1.17441 0.81410 0.75582 0.53637 0.91824 0.90029 0.78873 0.08082 0.02298 0.21522 1.17436 0.81406 0.75196 0.56674 0.92423 0.90451 0.78955 0.15929 0.09698 0.18974 1.17490 0.81367 0.81405 0.37279 0.68369 0.89030 0.70494 0.10093 0.10569 0.08882 1.17454 0.81439 0.80187 0.12828 0.86343 0.80583 0.79475 0.06264 0.07739 0.14589 1.17424 0.81445 0.73230 0.70113 0.98262 0.74939 0.95905 0.22063 0.06743 0.20588 0.51407 0.22813 0.50388 0.18454 0.51327 0.23784 0.51100 0.22911 0.50793 0.24942 0.51365 0.20740 0.50482 0.18680 0.51429 0.24692 0.51171 0.22274 0.48927 0.17682 0.51070 0.25303 0.50450 0.22203 0.51081 0.25498 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 35 F F F O O O O N N 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 -0.164806 -0.164253 -0.171601 -0.247415 -0.296305 -0.235774 -0.304111 -0.288968 -0.372592 -0.069438 -0.438229 -0.331890 0.448095 0.250182 -0.468232 -0.343357 0.312657 -0.206971 -0.371424 0.250216 0.330991 -0.607113 0.257801 0.311586 0.248895 0.259891 0.242651 0.278950 0.308376 0.238787 0.265542 0.333906 0.236276 0.273466 0.234213 0.00000 -2.19842232e+00 -5.65507899e-01 -5.33975250e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5878 -1.4374 -1.3572 5.9272 -92.6486 -150.7413 -125.9867 18.4569 10.4088 -1.2808 30.4770 -27.6158 -2.8612 18.4569 10.4088 -1.2808 -81.4716 -108.3529 -9.1896 -27.6129 -38.0434 6.4188 18.3847 3.2981 -13.9388 -10.7629 -5922.5086 -3807.0747 -435.7193 677.9403 215.5768 359.5122 -260.8420 -28.5095 -210.0344 -1629.8990 -1265.4586 -639.4692 -15.1461 22.3604 53.7707 0 -1211.7660284 4.503E-9 1.02E-5 22.6588786,-20.5316472,-2.1272314,13.7222191,7.7386614,-0.952266 C01 [X(C13H13F3N2O4)] -2.1984223 -0.5655079 -0.5339752 @ 0.000016552 -0.000012698 0.000004070 0.000014566 -0.000006199 -0.000003280 0.000009635 -0.000006891 0.000004818 -0.000001868 -0.000006653 -0.000009412 -0.000008770 0.000023650 -0.000000540 0.000005229 -0.000001741 -0.000001457 -0.000003058 0.000004647 -0.000000703 0.000006769 0.000004313 0.000004626 0.000004141 0.000004577 0.000008992 0.000011081 0.000017325 0.000003324 -0.000003662 -0.000005865 -0.000013284 0.000004360 -0.000002563 -0.000000074 -0.000007231 -0.000012231 -0.000003245 -0.000000677 -0.000005565 -0.000004060 -0.000016064 0.000006816 0.000000821 0.000017768 0.000001456 -0.000008588 0.000039028 -0.000004204 -0.000012389 -0.000007829 0.000002260 0.000001361 -0.000011732 -0.000008406 0.000004467 -0.000064386 0.000009007 0.000013448 -0.000000126 -0.000022602 0.000004240 -0.000002502 0.000004113 0.000004371 0.000000088 0.000000073 -0.000001445 -0.000003967 0.000003174 0.000002808 0.000004893 -0.000001278 0.000001845 0.000001123 0.000002322 -0.000003126 -0.000000107 0.000005371 0.000000362 0.000001234 -0.000003086 0.000000830 0.000000303 -0.000002024 -0.000000303 0.000001790 -0.000001641 -0.000003583 0.000000495 -0.000003374 -0.000004979 0.000001851 0.000006685 -0.000003581 -0.000002000 0.000004698 0.000005755 -0.000002096 0.000003362 0.000002631 -0.000004832 0.000003174 0.000005278 305.1453095999998 AuxInfo=1/0/N:22,18,19,16,15,11,12,17,13,10,21,14,20,1,2,3,9,8,7,6,5,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,19.1,20.1/rA:35FFFOOO1O1NNCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;;;;s4;s8s10;s5s10;s8;s4s6s8;s13;s13;s15;s16;s17s18;s1s2s3s17;s5s7s9;s9;s10;s11;s11;s12;s12;s15;s16;s18;s19;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000198478 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H13F3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.1453095999998 0 1 AuxInfo=1/0/N:22,18,19,16,15,11,12,17,13,10,21,14,20,1,2,3,9,8,7,6,5,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,19.1,20.1/rA:35FFFOOO1O1NNCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;;;;s4;s8s10;s5s10;s8;s4s6s8;s13;s13;s15;s16;s17s18;s1s2s3s17;s5s7s9;s9;s10;s11;s11;s12;s12;s15;s16;s18;s19;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22463.inp" -scrdir="/scratch/" chk=000198478-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 000198478 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 19 19 19 16 16 16 16 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 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 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 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| 0.000178 0.000052 0.087052 0.029179 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.265465e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1815.5166989010 246 580 246 82 82 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 35 35 35 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 0 305.1453095999998 AuxInfo=1/0/N:22,18,19,16,15,11,12,17,13,10,21,14,20,1,2,3,9,8,7,6,5,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,19.1,20.1/rA:35FFFOOO1O1NNCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;;;;s4;s8s10;s5s10;s8;s4s6s8;s13;s13;s15;s16;s17s18;s1s2s3s17;s5s7s9;s9;s10;s11;s11;s12;s12;s15;s16;s18;s19;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262876 0.000000 2.272421 2.263613 0.000000 8.351127 7.774212 7.155097 0.000000 9.247141 7.969920 7.445543 3.722367 0.000000 7.750868 7.493408 7.191084 2.332389 5.796099 0.000000 7.564787 5.967856 5.790264 4.713463 2.368589 6.169167 0.000000 6.088857 5.580692 5.070374 2.290075 4.478360 2.398026 4.247798 0.000000 9.559789 8.036595 7.551625 5.856025 2.271039 7.802298 2.353551 6.077686 0.000000 7.981138 7.194808 6.459724 1.492859 2.486176 3.565641 3.440340 2.372577 4.464754 0.000000 6.438022 5.720032 4.923894 2.412160 3.341656 3.609128 3.192792 1.481217 4.774079 1.553632 0.000000 8.763836 7.612783 7.215574 2.441814 1.479799 4.390152 2.800467 3.380527 3.634763 1.541745 2.619739 0.000000 4.843775 4.520142 4.218362 3.668415 5.647073 3.035019 4.899034 1.422758 6.966630 3.746100 2.539095 4.638714 0.000000 7.330787 6.902517 6.444753 1.420187 4.678023 1.244059 5.040348 1.404826 6.628049 2.383069 2.395653 3.344959 2.516067 0.000000 3.679269 3.272583 2.819643 4.709107 5.913474 4.435395 4.698119 2.447675 6.795084 4.382204 2.892524 5.203800 1.418980 3.774192 0.000000 5.055623 5.022893 5.049751 4.378244 6.834837 2.912241 6.151650 2.488017 8.271998 4.836782 3.851325 5.673012 1.424411 2.996318 2.453063 0.000000 2.430863 2.440307 2.434381 6.028623 7.253587 5.403641 5.818681 3.740451 7.968324 5.787880 4.303630 6.561486 2.449071 4.960609 1.411323 2.817116 0.000000 4.220776 4.508176 4.825555 5.774375 8.012081 4.256127 7.030476 3.764689 9.244628 6.133136 4.989546 6.933068 2.450834 4.402270 2.817744 1.408362 2.425645 0.000000 2.831399 3.278857 3.689882 6.495400 8.214981 5.352406 6.907361 4.273478 9.130472 6.553621 5.193871 7.335099 2.851001 5.234319 2.461072 2.458343 1.412178 1.411062 0.000000 1.415387 1.426419 1.418631 7.204406 7.869747 6.833987 6.153319 4.957696 8.182238 6.726724 5.185667 7.420209 3.817097 6.274820 2.510893 4.318359 1.501783 3.804110 2.519229 0.000000 8.631851 7.151312 6.751016 4.666437 1.420613 6.492202 1.260097 4.774638 1.369308 3.306604 3.557649 2.464604 5.679542 5.330891 5.626967 6.949510 6.849352 7.958006 7.934977 7.232239 0.000000 9.545669 7.888416 7.510299 7.105523 3.675311 8.903502 2.919062 6.982059 1.466939 5.681838 5.691871 4.932522 7.661276 7.721312 7.242986 8.984266 8.252009 9.798177 9.489823 8.209745 2.483710 0.000000 8.538877 7.876751 6.873699 2.100251 2.592374 4.298200 3.948750 3.215787 4.451010 1.102063 2.222512 2.169905 4.551349 3.177286 5.074387 5.672056 6.478584 6.949192 7.314892 7.322125 3.539185 5.714992 0.000000 6.191105 5.125450 4.564415 3.254674 3.108019 4.377996 2.252704 2.149847 4.142288 2.197146 1.103179 2.651630 2.838893 3.211641 2.818293 4.197320 4.155359 5.178381 5.183917 4.837566 2.903860 4.889601 2.898945 0.000000 6.201846 5.766725 4.546546 3.057033 3.922374 4.200247 3.791914 2.134628 5.110532 2.217676 1.106309 3.472016 2.902769 3.055855 2.971678 4.231204 4.309528 5.246402 5.301127 5.042190 4.072435 5.937627 2.397410 1.804624 0.000000 9.734670 8.625791 8.258449 2.526280 2.058081 4.494887 3.792167 4.056735 4.271562 2.165720 3.516560 1.100935 5.377692 3.642621 6.114280 6.254942 7.466193 7.578077 8.127619 8.413890 3.289222 5.652693 2.582906 3.706684 4.333692 0.000000 8.321535 7.002637 6.920270 2.880066 2.129307 4.324333 2.474475 3.243243 3.866638 2.202226 2.748601 1.104610 4.293785 3.366166 4.832003 5.250705 6.097736 6.428749 6.811986 6.961183 2.575836 4.975172 3.087421 2.488080 3.769929 1.811770 0.000000 3.990895 3.331482 2.474607 4.732429 5.309549 4.978864 3.987216 2.690173 5.952672 4.071643 2.525506 4.847889 2.193249 4.092276 1.092486 3.453245 2.163674 3.909917 3.439421 2.694587 4.885897 6.325610 4.640431 2.241269 2.442354 5.851468 4.573218 0.000000 6.118022 6.082278 6.110392 4.095174 6.979949 2.170722 6.610365 2.725690 8.639534 4.872354 4.202697 5.679864 2.180684 2.679710 3.441196 1.091642 3.908720 2.177469 3.446987 5.409995 7.289291 9.482792 5.711266 4.693629 4.677868 6.080789 5.305950 4.358217 0.000000 4.881014 5.329658 5.793886 6.471067 8.930769 4.659687 8.019563 4.646208 10.245269 6.998272 5.962577 7.773595 3.437573 5.058229 3.912377 2.162324 3.420742 1.094665 2.172050 4.687705 8.937046 10.825148 7.825925 6.196690 6.246967 8.330760 7.248254 5.004573 2.494836 0.000000 2.522654 3.367624 4.033453 7.584733 9.244156 6.359257 7.818358 5.366795 10.051285 7.638408 6.256643 8.397422 3.944397 6.308880 3.450352 3.451289 2.180896 2.186151 1.093441 2.733976 8.891292 10.314252 8.388636 6.196172 6.318094 9.200182 7.840749 4.336669 4.353712 2.517006 0.000000 10.420790 8.979910 8.388172 6.003899 2.341109 8.107732 3.224752 6.568731 1.020614 4.672553 5.251544 3.813606 7.588219 6.952396 7.531743 8.878953 8.767134 9.933946 9.904621 9.049677 2.049396 2.170373 4.479691 4.789828 5.552347 4.229616 4.256399 6.708524 9.159627 10.918033 10.860121 0.000000 10.420309 8.642611 8.451707 7.858260 4.292434 9.651282 3.657486 7.837804 2.131057 6.492791 6.609456 5.552518 8.525158 8.507067 8.148511 9.800296 9.128020 10.611416 10.325700 9.080977 3.203274 1.105156 6.564586 5.786262 6.945036 6.150801 5.524660 7.276619 10.262154 11.611029 11.133380 2.574241 0.000000 8.635750 6.887341 6.672962 7.017669 3.927484 8.598110 2.457790 6.559390 2.089957 5.620185 5.364496 4.952905 7.064329 7.437708 6.526920 8.361133 7.429837 9.065297 8.668749 7.307696 2.541584 1.101141 5.816135 4.430839 5.640645 5.803421 4.797417 5.625146 8.940246 10.091374 9.441029 3.020310 1.791954 0.000000 9.728141 8.212343 7.589368 7.622853 4.291084 9.482386 3.687385 7.476611 2.131201 6.149820 6.101501 5.605760 8.138141 8.264526 7.622338 9.512063 8.606473 10.298381 9.911384 8.450816 3.217278 1.105093 6.019465 5.375091 6.153684 6.339230 5.781807 6.626618 10.056680 11.355735 10.713785 2.574144 1.799322 1.794064 0.000000 C13H13F3N2O4 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 0 305.1453095999998 AuxInfo=1/0/N:22,18,19,16,15,11,12,17,13,10,21,14,20,1,2,3,9,8,7,6,5,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,19.1,20.1/rA:35FFFOOO1O1NNCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;;;;s4;s8s10;s5s10;s8;s4s6s8;s13;s13;s15;s16;s17s18;s1s2s3s17;s5s7s9;s9;s10;s11;s11;s12;s12;s15;s16;s18;s19;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3244502 0.1586952 0.1121085 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= 12561 NPrTT= 65481 LenC2= 10393 LenP2D= 32814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.10D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1211.31995281389 -1211.04283568140 0.277117132489 -1211.60355850586 -0.560722824464 -1211.69208319327 -0.088524687407 -1211.76040337619 -0.068320182918 -1211.76538889599 -0.004985519798 -1211.76599573729 -0.000606841301 -1211.76605064623 -0.000054908945 -1211.76605957743 -0.000008931194 -1211.76600849097 0.000051086457 -1211.76600771835 0.000000772618 -1211.76600896134 -0.000001242985 -1211.76600900262 -0.000000041280 -1211.76600903960 -0.000000036987 -1211.76600904220 -0.000000002593 -1211.76600904228 -0.000000000086 -1211.76600904231 -0.000000000027 -1211.76600904235 -0.000000000043 -1211.76600904 18 1.206410807027e+03 -6.475996061586e+03 2.242302546616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062826. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.49D+02 9.12D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.26D+02 1.94D+00. 105 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 5.00D-01 5.83D-02. 105 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 2.88D-04 2.74D-03. 90 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 6.48D-08 2.25D-05. 16 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 5.15D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.45D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 529 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.707 -2.013 193.323 22.024 -11.195 100.346 368.095 8.969 357.418 60.995 -32.683 173.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2862.800S Fri Nov 3 14:32:02 2017 -24.30411 -24.30391 -24.29643 -18.82147 -18.82019 -18.76717 -18.76707 -14.07429 -14.05453 -10.15178 -10.06599 -10.06390 -9.99494 -9.98093 -9.97853 -9.96652 -9.95120 -9.94905 -9.93623 -9.92988 -9.92816 -9.92366 -1.18582 -1.11258 -1.10435 -1.03415 -1.02567 -0.95806 -0.94630 -0.89927 -0.87490 -0.80735 -0.74605 -0.73055 -0.70907 -0.68641 -0.65558 -0.63786 -0.61098 -0.59845 -0.56870 -0.55756 -0.54911 -0.52458 -0.51339 -0.51250 -0.50879 -0.47306 -0.46998 -0.46680 -0.45677 -0.44983 -0.43627 -0.42762 -0.41904 -0.40962 -0.40726 -0.40261 -0.39249 -0.38836 -0.38672 -0.38425 -0.38203 -0.37431 -0.36790 -0.36403 -0.36083 -0.35679 -0.34608 -0.34520 -0.34071 -0.33006 -0.32852 -0.31968 -0.29214 -0.27858 -0.26146 -0.25374 -0.25070 -0.24588 -0.24156 -0.21549 -0.07777 -0.06368 -0.02736 -0.01832 -0.00834 0.03165 0.04065 0.04264 0.04960 0.05828 0.06832 0.07791 0.08611 0.08923 0.09499 0.10338 0.10972 0.11018 0.11539 0.12535 0.13172 0.13533 0.14660 0.14743 0.15575 0.15878 0.16313 0.17017 0.18291 0.19898 0.20963 0.21293 0.21579 0.21978 0.22541 0.23591 0.24112 0.25057 0.25418 0.25952 0.26787 0.27357 0.28279 0.28920 0.29442 0.29629 0.29890 0.30936 0.31374 0.31811 0.32145 0.33767 0.34528 0.34979 0.35801 0.36145 0.36896 0.37552 0.38184 0.38653 0.39741 0.39879 0.40695 0.41635 0.41842 0.42717 0.43689 0.44505 0.45174 0.47208 0.47886 0.48983 0.50039 0.51852 0.53097 0.54586 0.55767 0.57289 0.58874 0.60090 0.60311 0.62690 0.66074 0.66922 0.68854 0.69768 0.71173 0.73178 0.74274 0.75941 0.76621 0.77467 0.78698 0.79441 0.80458 0.81647 0.82858 0.83140 0.84414 0.86988 0.87490 0.88908 0.90155 0.92370 0.93546 0.94400 0.95374 0.95628 0.97077 0.98808 0.99928 1.01025 1.02265 1.03183 1.04137 1.04528 1.05530 1.06875 1.07557 1.08716 1.09325 1.12930 1.14432 1.14691 1.16559 1.19755 1.21652 1.23739 1.30029 1.32034 1.32560 1.34643 1.38585 1.46061 1.48852 1.63581 1.65874 1.71394 1.74741 1.80401 1.84587 2.17068 22.21921 22.33495 22.37590 22.40886 22.45331 22.52385 22.54539 22.55512 22.56063 22.60035 22.63377 22.70098 22.76378 31.44464 31.49823 41.48527 41.49167 41.51574 41.54054 52.91202 52.93064 53.05840 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 35 F F F O O O O N N 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 -0.164816 -0.164284 -0.171620 -0.247347 -0.296315 -0.235796 -0.304187 -0.289063 -0.372656 -0.069578 -0.437974 -0.331846 0.448185 0.250180 -0.468216 -0.343287 0.312590 -0.206961 -0.371600 0.250315 0.331183 -0.607143 0.257817 0.311525 0.248852 0.259868 0.242658 0.278937 0.308358 0.238784 0.265580 0.333890 0.236279 0.273469 0.234219 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 21 22 F F F O O O O N N C C C C C C C C C C C C C -0.164816 -0.164284 -0.171620 -0.247347 -0.296315 -0.235796 -0.304187 -0.289063 -0.038766 0.188239 0.122403 0.170680 0.448185 0.250180 -0.189279 -0.034929 0.312590 0.031823 -0.106020 0.250315 0.331183 0.136824 0.00000 2.10407606e+00 -9.11010035e-01 4.25608321e-01 2.15707394e+02 -2.01312146e+00 1.93323219e+02 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