Gaussian 09 GINC-KIMIK2019 CBGUSER 000035802 EM64L-G09RevD.01 5-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 301.18790319999977 0 1 AuxInfo=1/0/N:23,17,18,13,19,20,12,11,16,10,21,9,8,15,14,22,1,6,5,7,2,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:35FO1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;;s8s10;s9;s10s12;s5s6s7;s2s10;s15;s16;s16;s17;s18;s1s19s20;s3s4s7;s3;s11;s5;s12;s13;s7;s17;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23086.inp" -scrdir="/scratch/" chk=000035802.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035802 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R37 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 12 12 13 15 16 16 17 17 18 18 19 19 20 20 23 23 23 21 15 22 23 22 8 14 25 9 14 14 22 28 9 11 12 11 13 15 24 13 26 27 16 17 18 19 29 20 30 21 31 21 32 33 34 35 1.3395 1.2396 1.3702 1.4326 1.2247 1.3714 1.3671 1.0112 1.3761 1.3142 1.3706 1.3959 1.017 1.392 1.3953 1.4051 1.3988 1.3968 1.455 1.0833 1.4005 1.0854 1.0878 1.4937 1.3756 1.3756 1.3948 1.0857 1.395 1.0857 1.3949 1.086 1.3947 1.086 1.0941 1.0932 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 8 8 14 9 14 14 22 5 5 9 6 6 8 11 11 13 8 8 10 9 9 13 10 10 12 5 5 6 2 2 10 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 3 3 4 3 3 3 33 33 34 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 23 23 23 23 14 25 25 14 22 28 28 9 11 11 8 12 12 13 15 15 10 24 24 13 26 26 12 27 27 6 7 7 10 16 16 17 18 18 19 29 29 20 30 30 21 31 31 21 32 32 19 20 20 4 7 7 33 34 35 34 35 35 116.0861 107.7753 126.1256 126.0991 105.0407 127.333 116.2031 116.4639 104.3951 132.2788 123.326 110.8278 129.9978 119.1744 121.2544 119.2953 119.4503 116.737 119.6567 123.6063 118.4943 121.0315 120.4742 121.0138 121.1313 117.8549 111.9611 120.3617 127.6771 120.2428 117.3653 122.3919 118.5849 118.5724 122.8427 118.5775 121.647 119.7755 118.5798 121.6553 119.7649 119.9977 120.0212 119.981 119.9947 120.0164 119.9889 119.9976 119.9949 120.0076 123.2951 109.2982 127.4067 110.225 108.0791 110.224 108.7383 110.776 108.7292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 22 22 22 14 14 25 25 8 8 25 25 14 14 9 9 22 22 28 28 14 14 28 28 5 5 11 11 5 5 9 9 6 6 8 8 13 13 15 15 11 11 15 15 11 11 13 13 9 9 26 26 2 2 10 10 15 15 18 18 15 15 17 17 16 16 29 29 16 16 30 30 17 17 31 31 18 18 32 32 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 23 23 23 8 8 8 8 14 14 14 14 9 9 14 14 14 14 14 14 22 22 22 22 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 7 33 34 35 9 11 9 11 6 7 6 7 8 12 5 7 5 6 5 6 3 4 3 4 6 12 6 12 10 24 10 24 13 26 13 26 8 24 8 24 12 27 12 27 2 16 2 16 10 27 10 27 17 18 17 18 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 1 20 1 20 1 19 1 19 -0.0042 -179.9871 -61.2905 179.9976 61.2972 -0.0041 179.9895 -179.9804 0.0132 0.0072 -179.9063 179.9835 0.07 0.0042 -179.9919 -0.0069 179.8988 179.9941 0.0955 -0.0146 -179.9133 -179.9968 0.0211 0.012 -179.9701 0.0001 179.9966 -179.9943 0.0022 -179.9991 0.0152 -0.0065 -179.9922 179.9989 -0.0013 0.0032 -179.9971 0.0055 179.9906 -179.9799 0.0052 -0.0004 -179.9973 179.985 -0.0119 -179.9848 -0.0145 0.0295 179.9998 -0.004 179.9929 179.9962 -0.0069 -90.0261 89.9973 90.0029 -89.9738 -179.9776 0.0349 -0.002 -179.9895 179.9787 -0.0297 0.0031 179.9947 -0.0023 -179.9938 179.9854 -0.0061 0.0003 179.9968 -179.9915 0.0051 -179.9673 0.0056 0.0241 179.997 179.9684 -0.0045 -0.0282 179.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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= 13203 NPrTT= 69154 LenC2= 10345 LenP2D= 32981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.08D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00849 0.01261 0.01360 0.01746 0.01787 0.01888 0.01920 0.01927 0.02050 0.02071 0.02078 0.02081 0.02086 0.02098 0.02099 0.02112 0.02124 0.02131 0.02138 0.02155 0.02157 0.02158 0.02160 0.02211 0.02222 0.02287 0.02296 0.02386 0.02395 0.04105 0.09874 0.10739 0.12612 0.14886 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16032 0.16059 0.16081 0.19671 0.21437 0.22021 0.22210 0.22505 0.23528 0.23995 0.24387 0.24586 0.24773 0.25000 0.25000 0.25000 0.25000 0.25126 0.25412 0.25800 0.28489 0.33145 0.33683 0.34345 0.34462 0.34637 0.35047 0.35224 0.35283 0.35316 0.35348 0.35463 0.35668 0.38158 0.39711 0.41351 0.42038 0.42582 0.43597 0.44646 0.44829 0.45252 0.45651 0.45788 0.46187 0.46326 0.46496 0.46635 0.47225 0.49550 0.49648 0.49811 0.50939 0.51777 0.54230 0.62173 0.87498 0.91834 RFO step: Lambda=-1.11050724D-07. 1 2 0.00021234 0.00000004 0.00000011 0.00000011 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 R37 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 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 2.66528 2.39842 2.66847 2.79473 2.34690 2.66324 2.65841 1.92484 2.66284 2.53370 2.63380 2.65293 1.93084 2.71974 2.64636 2.67573 2.68916 2.71017 2.81834 2.06842 2.65158 2.06629 2.06845 2.87293 2.67857 2.67857 2.66993 2.06957 2.66993 2.06957 2.65564 2.06682 2.65565 2.06682 2.08414 2.07646 2.08414 1.99797 1.86291 2.19832 2.22195 1.82436 2.21544 2.07340 1.99435 1.82375 2.31545 2.14398 1.93596 2.25789 2.08933 2.10634 2.10986 2.06698 2.04022 2.14045 2.10252 2.05987 2.09548 2.12784 2.12663 2.04509 2.11146 1.97779 2.07951 2.22588 2.12919 2.08238 2.07161 2.09842 2.09840 2.08504 2.10631 2.09144 2.08539 2.10631 2.09144 2.08540 2.06181 2.12409 2.09726 2.06182 2.12409 2.09726 2.06906 2.06906 2.14507 2.18736 1.84337 2.25246 1.92493 1.82926 1.92494 1.93833 1.90721 1.93833 -0.00001 -3.14153 -1.05412 3.14159 1.05411 -0.00002 3.14158 3.14136 -0.00022 0.00001 -3.14154 -3.14137 0.00027 -0.00002 -3.14159 0.00001 3.14155 -3.14071 0.00093 0.00101 -3.14054 -3.14138 0.00028 0.00009 -3.14143 0.00003 -3.14159 -3.14157 0.00000 3.14158 -0.00002 0.00000 3.14158 3.14157 -0.00003 0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 3.14139 0.00025 -0.00021 -3.14135 -0.00001 3.14159 -3.14159 0.00001 -1.54312 1.54292 1.59803 -1.59911 3.08904 -0.04240 0.00258 -3.12886 -3.08905 0.04239 -0.00259 3.12886 -0.00025 -3.13496 3.13122 -0.00349 0.00027 3.13498 -3.13121 0.00350 3.14012 -0.00219 -0.00824 3.13264 -3.14013 0.00218 0.00824 -3.13264 -0.00011 0.00008 0.00004 -0.00004 0.00005 0.00000 0.00004 0.00002 -0.00001 0.00007 0.00000 -0.00002 0.00001 0.00009 0.00002 0.00000 0.00000 0.00002 0.00004 0.00001 0.00001 0.00001 0.00000 0.00004 0.00003 0.00003 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00005 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00004 -0.00026 -0.00027 0.00008 -0.00001 0.00008 0.00001 -0.00002 0.00001 0.00000 0.00005 0.00001 0.00011 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00003 0.00005 0.00003 0.00004 0.00001 0.00004 0.00017 -0.00004 0.00000 0.00004 -0.00009 -0.00002 -0.00003 0.00005 -0.00003 -0.00003 0.00006 0.00007 0.00000 -0.00007 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00004 -0.00005 0.00004 0.00000 -0.00005 0.00009 -0.00009 0.00000 0.00000 0.00006 -0.00006 0.00003 0.00005 -0.00008 0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00004 0.00007 -0.00005 -0.00002 0.00007 -0.00005 -0.00002 0.00007 0.00007 -0.00013 0.00007 0.00003 -0.00011 0.00008 0.00006 0.00008 -0.00005 -0.00011 -0.00005 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00019 -0.00017 0.00019 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00015 -0.00016 0.00021 0.00020 -0.00005 0.00001 -0.00005 0.00001 0.00005 -0.00001 0.00005 -0.00001 0.00002 0.00004 -0.00004 -0.00002 -0.00003 -0.00004 0.00003 0.00002 -0.00004 0.00000 -0.00005 -0.00001 0.00004 0.00000 0.00005 0.00001 -0.00003 0.00006 0.00023 0.00008 0.00000 0.00001 0.00001 0.00002 0.00000 0.00010 0.00001 -0.00008 0.00002 0.00008 0.00003 0.00002 -0.00001 0.00000 0.00007 0.00000 0.00000 0.00001 -0.00001 0.00008 0.00002 0.00002 0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00013 -0.00007 0.00002 0.00004 -0.00006 -0.00006 0.00006 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00010 0.00009 -0.00001 0.00003 -0.00002 0.00005 0.00005 -0.00010 0.00008 -0.00001 -0.00007 0.00006 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00017 0.00012 0.00003 -0.00004 0.00004 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0.00003 0.00004 -0.00011 0.00002 0.00008 -0.00014 -0.00008 0.00003 0.00005 0.00002 -0.00007 0.00005 0.00007 0.00002 -0.00010 -0.00005 0.00002 0.00004 0.00000 -0.00009 0.00009 0.00000 0.00007 -0.00007 0.00009 0.00006 -0.00015 0.00017 -0.00010 -0.00007 0.00005 0.00004 -0.00009 0.00004 0.00005 -0.00009 0.00004 0.00004 -0.00008 0.00004 0.00004 -0.00008 0.00007 -0.00005 -0.00003 0.00007 -0.00004 -0.00003 0.00007 0.00007 -0.00013 0.00012 -0.00013 0.00001 0.00011 0.00002 0.00011 -0.00007 -0.00008 -0.00008 -0.00004 0.00006 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00004 0.00002 0.00002 0.00004 0.00001 0.00004 -0.00005 0.00005 -0.00005 0.00006 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00026 -0.00018 0.00026 -0.00018 0.00001 0.00000 0.00000 -0.00001 -0.00038 -0.00044 0.00005 -0.00002 0.00000 -0.00001 0.00006 0.00005 0.00000 0.00001 -0.00007 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 0.00005 0.00005 0.00004 0.00003 -0.00011 0.00003 -0.00012 0.00003 0.00011 -0.00004 0.00011 -0.00003 2.66499 2.39851 2.66843 2.79454 2.34698 2.66325 2.65850 1.92487 2.66283 2.53381 2.63380 2.65290 1.93086 2.71992 2.64639 2.67574 2.68916 2.71019 2.81844 2.06844 2.65160 2.06631 2.06845 2.87303 2.67863 2.67863 2.66996 2.06959 2.66996 2.06959 2.65571 2.06685 2.65571 2.06685 2.08417 2.07649 2.08417 1.99801 1.86280 2.19834 2.22204 1.82422 2.21536 2.07342 1.99440 1.82377 2.31538 2.14404 1.93603 2.25792 2.08923 2.10629 2.10988 2.06702 2.04022 2.14035 2.10262 2.05987 2.09555 2.12777 2.12672 2.04515 2.11132 1.97795 2.07941 2.22582 2.12925 2.08242 2.07152 2.09845 2.09845 2.08496 2.10635 2.09148 2.08532 2.10635 2.09148 2.08532 2.06189 2.12404 2.09723 2.06189 2.12404 2.09723 2.06912 2.06913 2.14494 2.18748 1.84323 2.25247 1.92505 1.82928 1.92505 1.93826 1.90713 1.93826 -0.00005 -3.14147 -1.05414 -3.14159 1.05413 -0.00002 3.14159 3.14135 -0.00023 -0.00002 -3.14154 -3.14138 0.00028 -0.00006 3.14158 0.00004 3.14156 -3.14069 0.00097 0.00102 -3.14050 -3.14143 0.00033 0.00004 -3.14137 0.00005 -3.14158 -3.14156 0.00000 3.14157 -0.00003 -0.00001 3.14158 3.14156 -0.00004 0.00001 -3.14159 0.00001 -3.14158 -3.14159 0.00001 -0.00001 3.14159 3.14159 0.00000 -3.14154 0.00007 0.00005 -3.14153 0.00000 3.14159 -3.14159 0.00000 -1.54350 1.54247 1.59808 -1.59913 3.08904 -0.04241 0.00264 -3.12881 -3.08906 0.04240 -0.00266 3.12880 -0.00029 -3.13500 3.13119 -0.00351 0.00032 3.13502 -3.13117 0.00353 3.14001 -0.00215 -0.00836 3.13266 -3.14003 0.00214 0.00835 -3.13267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000020 0.000815 0.000212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.977765e-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 R37 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 12 12 13 15 16 16 17 17 18 18 19 19 20 20 23 23 23 21 15 22 23 22 8 14 25 9 14 14 22 28 9 11 12 11 13 15 24 13 26 27 16 17 18 19 29 20 30 21 31 21 32 33 34 35 1.4104 1.2692 1.4121 1.4789 1.2419 1.4093 1.4068 1.0186 1.4091 1.3408 1.3937 1.4039 1.0218 1.4392 1.4004 1.4159 1.423 1.4342 1.4914 1.0946 1.4032 1.0934 1.0946 1.5203 1.4174 1.4174 1.4129 1.0952 1.4129 1.0952 1.4053 1.0937 1.4053 1.0937 1.1029 1.0988 1.1029 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 8 8 14 9 14 14 22 5 5 9 6 6 8 11 11 13 8 8 10 9 9 13 10 10 12 5 5 6 2 2 10 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 3 3 4 3 3 3 33 33 34 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 23 23 23 23 14 25 25 14 22 28 28 9 11 11 8 12 12 13 15 15 10 24 24 13 26 26 12 27 27 6 7 7 10 16 16 17 18 18 19 29 29 20 30 30 21 31 31 21 32 32 19 20 20 4 7 7 33 34 35 34 35 35 114.4751 106.737 125.9543 127.3086 104.5282 126.9352 118.7968 114.268 104.4933 132.6654 122.8413 110.9225 129.3678 119.7097 120.6846 120.8862 118.4292 116.8959 122.6385 120.4656 118.0216 120.0619 121.9165 121.847 117.175 120.978 113.3189 119.1473 127.5338 121.9937 119.3117 118.6946 120.2304 120.2295 119.4643 120.6828 119.8305 119.4841 120.6826 119.8304 119.4844 118.1332 121.7013 120.1643 118.1334 121.7011 120.1643 118.5483 118.5483 122.9034 125.3264 105.6172 129.0564 110.2905 104.8091 110.2908 111.0582 109.2753 111.0582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 22 22 22 14 14 25 25 8 8 25 25 14 14 9 9 22 22 28 28 14 14 28 28 5 5 11 11 5 5 9 9 6 6 8 8 13 13 15 15 11 11 15 15 11 11 13 13 9 9 26 26 2 2 10 10 15 15 18 18 15 15 17 17 16 16 29 29 16 16 30 30 17 17 31 31 18 18 32 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 22 22 23 23 23 8 8 8 8 14 14 14 14 9 9 14 14 14 14 14 14 22 22 22 22 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 7 33 34 35 9 11 9 11 6 7 6 7 8 12 5 7 5 6 5 6 3 4 3 4 6 12 6 12 10 24 10 24 13 26 13 26 8 24 8 24 12 27 12 27 2 16 2 16 10 27 10 27 17 18 17 18 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 1 20 1 20 1 19 1 -0.0004 -179.9965 -60.3964 -180.0001 60.396 -0.0013 179.9992 179.9866 -0.0129 0.0006 -179.9968 -179.9871 0.0155 -0.0013 180.0002 0.0004 179.9976 -179.9495 0.0535 0.0576 -179.9394 -179.9881 0.016 0.0051 -179.9907 0.0016 -179.9997 -179.9988 -0.0001 179.9993 -0.0011 -0.0002 179.9994 179.9989 -0.0018 0.0005 -180.0002 0.0 -179.9996 -180.0001 0.0003 0.0004 180.0001 180.0006 0.0003 -180.0116 0.0143 -0.0118 -179.9859 -0.0007 179.9996 -179.9999 0.0004 -88.4143 88.4027 91.5605 -91.6225 176.9891 -2.4292 0.1477 -179.2705 -176.9897 2.4289 -0.1483 179.2703 -0.0143 -179.6201 179.4059 -0.1999 0.0155 179.6209 -179.4052 0.2003 179.9157 -0.1253 -0.4722 179.4868 -179.9163 0.1247 0.472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.18790319999977 AuxInfo=1/0/N:23,17,18,13,19,20,12,11,16,10,21,9,8,15,14,22,1,6,5,7,2,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:35FO1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;;s8s10;s9;s10s12;s5s6s7;s2s10;s15;s16;s16;s17;s18;s1s19s20;s3s4s7;s3;s11;s5;s12;s13;s7;s17;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.251055 0.000000 12.190951 10.432477 0.000000 12.251339 9.323017 2.284637 0.000000 7.924282 6.042266 4.605625 4.328290 0.000000 9.706004 6.353527 4.337748 2.974023 2.222654 0.000000 10.167547 8.198103 2.256097 2.350556 2.375241 2.409905 0.000000 7.430745 4.717350 5.766247 5.045974 1.371365 2.278953 3.512252 0.000000 8.657665 4.978104 5.596070 4.349402 2.183480 1.376100 3.481588 1.392037 0.000000 6.480257 2.338919 8.106526 7.118297 3.716377 4.150735 5.864886 2.379057 2.790780 0.000000 6.207411 3.589791 7.097694 6.438885 2.530255 3.608892 4.843245 1.395335 2.453365 1.398825 0.000000 8.849072 4.170149 6.857325 5.337992 3.517791 2.520593 4.832183 2.412226 1.405059 2.434848 2.844213 0.000000 7.843554 2.769952 8.006502 6.658206 4.094087 3.737556 5.862630 2.751813 2.411039 1.396847 2.436281 1.400493 0.000000 9.279998 6.846480 3.586118 2.973285 1.367137 1.314245 1.370578 2.212335 2.135307 4.521716 3.589929 3.516760 4.495625 0.000000 5.583412 1.239633 9.483838 8.569020 4.978987 5.604481 7.230448 3.718198 4.245675 1.454986 2.462815 3.757376 2.463066 5.913335 0.000000 4.089720 2.338814 9.976723 9.371892 5.371247 6.488658 7.735859 4.334811 5.210396 2.583913 2.939919 5.018145 3.846263 6.522643 1.493692 0.000000 3.638107 3.174907 10.326876 9.851599 5.789026 7.048963 8.127362 4.883941 5.834575 3.400219 3.557255 5.738654 4.638426 6.982634 2.467751 1.375647 0.000000 3.638073 3.174457 10.325613 9.851150 5.788824 7.048698 8.126574 4.883673 5.834276 3.399755 3.556867 5.738275 4.638000 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8.299183 8.299873 8.942185 8.942819 9.224031 2.047911 3.723517 5.406637 2.507836 6.169645 7.606662 0.000000 4.588264 3.352469 10.355470 9.851249 5.919595 7.031756 8.204528 4.961233 5.808294 3.502267 3.753000 5.659789 4.604304 7.035067 2.752169 2.180117 1.095171 3.441360 2.172265 3.930806 3.412209 9.440311 11.727011 3.406306 5.991428 6.575261 4.860229 8.310089 0.000000 4.588266 3.352296 10.357339 9.854036 5.921227 7.033387 8.206258 4.962731 5.809795 3.503121 3.754223 5.661040 4.605232 7.036768 2.752146 2.180114 3.441359 1.095171 3.930810 2.172267 3.412212 9.442531 11.729243 3.407355 5.993154 6.576488 4.860835 8.311315 4.347111 0.000000 2.645238 5.387174 11.603609 11.536823 7.284139 8.890505 9.570370 6.642826 7.779231 5.573491 5.433071 7.880357 6.872878 8.586915 4.739857 3.459688 2.194643 3.929138 1.093714 3.450600 2.171573 10.912783 13.044851 4.637931 7.014672 8.878079 7.207122 9.424582 2.526733 5.024230 0.000000 2.645237 5.387072 11.605251 11.539179 7.285442 8.891776 9.571829 6.643926 7.780336 5.574020 5.433900 7.881246 6.873493 8.588287 4.739843 3.459684 3.929134 2.194641 3.450599 1.093714 2.171573 10.914679 13.046831 4.638684 7.016121 8.878979 7.207528 9.425638 5.024227 2.526735 4.338165 0.000000 14.218888 11.968287 2.129495 2.746108 6.346506 5.555801 3.976976 7.382456 6.932376 9.633075 8.759592 8.026257 9.297310 5.148105 11.096785 11.690788 12.207261 12.026900 13.004797 12.834213 13.278106 2.719034 1.102878 9.273897 6.604002 7.996034 10.194284 4.224083 12.143969 11.820136 13.539416 13.250314 0.000000 14.186763 12.642950 2.055551 3.829013 6.651527 6.371817 4.297656 7.874759 7.689401 10.242960 9.201654 8.923856 10.105842 5.657891 11.663713 12.075227 12.419865 12.420949 13.075561 13.076588 13.370319 3.317966 1.098816 9.551531 6.671076 9.048046 11.079052 4.164309 12.342283 12.344221 13.496009 13.497754 1.815107 0.000000 14.217862 11.968268 2.129499 2.746101 6.346201 5.556263 3.976942 7.382338 6.932651 9.633045 8.759363 8.026706 9.297575 5.148150 11.096666 11.690375 12.024974 12.208095 12.832153 13.005328 13.277253 2.719036 1.102878 9.273455 6.603364 7.996746 10.194645 4.224000 11.817186 12.145978 13.247267 13.540760 1.798812 1.815108 0.000000 0.5470240 0.0900795 0.0796138 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= 236 236 236 236 236 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 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= 13203 NPrTT= 69154 LenC2= 10232 LenP2D= 32562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.55D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 235 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1104.87050192573 -1103.90540457630 0.965097349430 -1104.73146955657 -0.826064980271 -1105.16634115468 -0.434871598110 -1105.24112334757 -0.074782192882 -1105.30085204154 -0.059728693976 -1105.30385591853 -0.003003876987 -1105.30506121439 -0.001205295858 -1105.30518805552 -0.000126841138 -1105.30520469755 -0.000016642021 -1105.30520871485 -0.000004017307 -1105.30524917519 -0.000040460342 -1105.30524849690 0.000000678298 -1105.30524959467 -0.000001097773 -1105.30524964176 -0.000000047095 -1105.30524968940 -0.000000047632 -1105.30524969278 -0.000000003386 -1105.30524969293 -0.000000000146 -1105.30524969294 -0.000000000014 -1105.30524969296 -0.000000000022 -1105.30524969 20 1.101964988797e+03 -6.027379916250e+03 2.098719211797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42022034e+00 2.80727478e+00 1.85728048e-04 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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.029318789 0.040894031 -0.000016257 -0.023072724 -0.044129646 0.000011977 -0.016145222 0.034127776 0.000043433 0.008490541 -0.032819662 -0.000021028 -0.007354926 0.041682625 -0.000016178 0.026645327 -0.027076816 0.000000924 0.007779518 0.019962089 -0.000031654 -0.033707389 0.009705467 0.000009115 0.000341708 -0.033287211 -0.000011996 -0.007978891 0.019430225 -0.000034593 0.013903690 0.012544049 -0.000031466 -0.003314736 -0.007966820 0.000000110 0.023000660 -0.021485757 0.000008183 0.014803136 -0.004702181 0.000089313 -0.002225954 0.009950213 0.000040779 0.032643476 -0.025547709 -0.000054667 -0.008154484 0.011757174 -0.017153028 -0.008214162 0.011871807 0.017234016 -0.007277989 0.008787739 -0.016043961 -0.007174384 0.008680618 0.016139166 0.026080735 -0.036500971 -0.000071217 -0.010331269 -0.001408330 -0.000046945 0.018924583 -0.001355256 -0.000006717 -0.008851601 0.003646069 0.000004510 -0.003240287 0.006221193 -0.000008468 0.004687606 -0.003646398 -0.000002836 -0.007138122 -0.000576042 0.000004920 0.004752172 0.005338680 0.000006041 0.002218570 -0.002882140 -0.004299555 0.002220357 -0.002882910 0.004277541 -0.003129358 0.003798186 -0.004706278 -0.003121980 0.003791628 0.004679314 0.002957562 -0.006258165 0.002894499 -0.002651392 0.006594897 0.000015294 0.002954018 -0.006258455 -0.002902293 0.044129646 0.014604874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1105.33113198768 -1105.33117595832 -0.000043970640 -1105.33117596559 -0.000000007265 -1105.33117622931 -0.000000263727 -1105.33117635408 -0.000000124765 -1105.33117635614 -0.000000002057 -1105.33117635641 -0.000000000271 -1105.33117635650 -0.000000000090 -1105.33117636 8 1.100244173343e+03 -5.965025161185e+03 2.068641818987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 V V V V V V V V V -24.279412 -18.822564 -18.771939 -18.757734 -14.080520 -14.080179 -14.006609 -10.072544 -10.035794 -10.000013 -9.994473 -9.967944 -9.963943 -9.951249 -9.933976 -9.931695 -9.930991 -9.930911 -9.929487 -9.929476 -9.928846 -9.918388 -9.915427 -1.107361 -1.032385 -0.973060 -0.951306 -0.951004 -0.892248 -0.835210 -0.802898 -0.788772 -0.717218 -0.705788 -0.702301 -0.691622 -0.672564 -0.617504 -0.600496 -0.595196 -0.578971 -0.573528 -0.546360 -0.539975 -0.522663 -0.498573 -0.490768 -0.474648 -0.457944 -0.451072 -0.447421 -0.436317 -0.426006 -0.420671 -0.415300 -0.411585 -0.405310 -0.400387 -0.397144 -0.393410 -0.385686 -0.384836 -0.362892 -0.354256 -0.351872 -0.342583 -0.331547 -0.326434 -0.323684 -0.321094 -0.311680 -0.297914 -0.275990 -0.270221 -0.256472 -0.250074 -0.235921 -0.229730 -0.224641 -0.211608 -0.205253 -0.102206 -0.063116 -0.057840 -0.052070 -0.036512 -0.003249 0.007969 0.018676 0.026809 0.040229 0.046852 0.077659 0.081009 0.092001 0.101615 0.103077 0.105162 0.122695 0.130976 0.134251 0.134940 0.145247 0.149843 0.156307 0.158877 0.161849 0.165060 0.172475 0.186405 0.188342 0.193872 0.199327 0.207723 0.209582 0.221360 0.222211 0.239739 0.242835 0.252431 0.256112 0.258132 0.262996 0.272506 0.284206 0.290524 0.292287 0.292321 0.302673 0.303719 0.317631 0.321819 0.326052 0.332426 0.333071 0.342019 0.343750 0.348134 0.353071 0.358717 0.366648 0.371023 0.379677 0.381221 0.391508 0.391778 0.397140 0.403512 0.405702 0.408119 0.409900 0.420984 0.433835 0.439811 0.446600 0.465446 0.473156 0.479826 0.495908 0.512742 0.514615 0.519562 0.529595 0.536211 0.537058 0.552010 0.566888 0.568663 0.577663 0.602645 0.611590 0.616371 0.623183 0.631753 0.644624 0.650111 0.659654 0.668000 0.683100 0.699765 0.707617 0.719802 0.724949 0.758266 0.769273 0.783030 0.795103 0.801527 0.809083 0.816445 0.832327 0.838071 0.862509 0.874653 0.889628 0.895462 0.895939 0.907064 0.916032 0.924427 0.953544 0.958558 0.974535 0.990263 0.998838 1.016381 1.032441 1.040701 1.069280 1.079264 1.080768 1.100412 1.103262 1.114423 1.129697 1.151501 1.171297 1.184423 1.211181 1.247100 1.315688 1.331152 1.387402 1.432407 1.448185 1.476090 1.493368 1.633494 1.663864 1.699075 1.927839 22.249424 22.358901 22.389606 22.433350 22.492267 22.496907 22.537464 22.547424 22.565141 22.608924 22.621639 22.656757 22.664882 22.712023 22.757333 22.769665 31.427537 31.469902 31.549728 41.484145 41.510385 41.547253 52.985780 37.167949 29.116671 29.116968 29.116976 22.044637 22.044662 22.046285 15.958895 15.956703 15.957747 15.954852 15.953448 15.958645 15.952916 15.953543 15.952914 15.954068 15.956078 15.954195 15.955224 15.954180 15.954462 15.954767 3.671297 2.405788 1.847644 2.793254 2.617861 2.055496 2.070367 1.568864 1.578983 1.770422 1.704070 1.619526 1.747259 1.766498 1.797069 1.719626 1.548517 1.480961 1.726546 1.728514 1.759643 1.410720 1.544024 1.835784 1.974846 1.785463 1.305327 1.489277 1.738409 1.206917 1.409838 1.574980 1.792287 1.360995 1.180668 2.105559 1.911368 1.269632 1.994466 1.722981 1.862801 1.658940 1.746091 2.075891 1.551044 1.651617 1.775291 2.165585 1.483581 1.681268 2.257517 2.261870 1.149152 1.700186 2.148358 1.395181 1.670808 2.358374 1.891277 1.488866 1.838924 1.692825 1.881706 2.060401 1.456227 2.142354 2.031515 2.402912 1.504802 1.772725 1.666179 1.433389 1.535173 1.845617 1.900076 1.206135 1.531103 1.729588 1.285899 1.814786 1.565330 1.461309 1.614134 1.092790 1.360529 2.054728 1.517330 1.718835 0.835492 1.591011 1.941290 1.113536 1.337663 1.522042 1.240774 1.479087 1.618471 1.825847 1.268682 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13099 0.86133 1.02579 0.91685 1.28961 1.19883 1.42754 0.45161 0.40334 0.50033 1.13257 0.85911 0.97949 0.86768 1.29192 1.11251 0.95127 0.39561 0.25241 0.35226 1.13238 0.85935 0.94875 0.88829 0.99990 1.13011 1.28946 0.21520 0.36265 0.49294 1.13256 0.85911 0.98253 0.84596 1.25594 1.07380 1.04383 0.37536 0.24155 0.37882 1.15911 0.83114 0.82360 0.74240 0.96073 0.99130 1.17526 0.13744 0.20496 0.47742 1.15980 0.83024 0.88864 0.77241 1.03357 0.97226 0.90775 0.12197 0.03592 0.29434 1.15905 0.83126 0.82219 0.70795 0.95682 0.99380 1.19915 0.11179 0.14706 0.47629 1.17431 0.81394 0.75834 0.30529 0.92712 0.83322 0.84174 -0.16069 -0.04341 0.21616 1.17436 0.81389 0.76481 0.42051 0.84280 0.94192 0.80608 -0.00619 0.01568 0.22203 1.17436 0.81391 0.75258 0.45260 0.89671 0.91174 0.79567 -0.12538 -0.28495 0.25218 1.17431 0.81394 0.74457 0.58656 0.91101 0.94330 0.77768 0.07510 0.19830 0.23388 1.17436 0.81405 0.75029 0.56591 0.92991 0.93110 0.75911 0.03605 0.13288 0.23255 1.17439 0.81403 0.75215 0.56411 0.92315 0.94274 0.74143 0.08049 0.15459 0.22468 1.17433 0.81427 0.77853 0.19111 0.81234 0.88714 0.85304 0.02414 0.11958 0.18245 1.17459 0.81369 0.78439 0.42965 0.92207 0.87407 0.67819 0.08001 0.09290 0.21100 1.17434 0.81386 0.75260 0.45097 0.83203 0.86000 0.91385 0.11637 -0.00066 -0.18837 1.17440 0.81403 0.75325 0.54624 0.81161 0.85883 0.93696 0.16398 0.12099 0.14535 1.17440 0.81403 0.75326 0.54624 0.81157 0.85884 0.93698 0.16388 0.12100 0.14546 1.17435 0.81414 0.75044 0.54295 0.83018 0.87366 0.92596 0.19181 0.14384 0.11898 1.17435 0.81414 0.75044 0.54296 0.83021 0.87366 0.92594 0.19189 0.14382 0.11891 1.17455 0.81399 0.78158 0.33094 0.77679 0.73108 0.97295 0.13207 0.07359 -0.10367 1.17450 0.81429 0.79936 0.13824 0.83897 0.84025 0.78996 0.10156 0.07419 0.15578 1.17437 0.81433 0.75218 0.67128 0.66211 0.98267 0.98325 0.05339 0.19387 0.20432 0.51130 0.23004 0.48905 0.19837 0.51113 0.23054 0.50944 0.21202 0.48760 0.17503 0.51375 0.23182 0.51376 0.23182 0.50924 0.23147 0.50924 0.23147 0.50989 0.24302 0.51284 0.25194 0.50989 0.24302 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 O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.206207 -0.194839 -0.319032 -0.189460 -0.503356 -0.016908 -0.405357 0.333986 0.004104 0.360559 -0.458643 -0.326214 -0.371762 0.163052 -0.060562 0.275001 -0.325640 -0.325651 -0.366321 -0.366318 0.316130 0.272902 -0.491775 0.258662 0.312578 0.258329 0.278544 0.337369 0.254429 0.254421 0.259286 0.259283 0.247095 0.235227 0.247087 0.00000 1.55480726e+00 2.67550516e+00 9.66921966e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9519 6.8005 0.0025 7.8654 -137.3200 -135.6557 -124.7445 18.8576 0.0019 0.0004 -4.7466 -3.0823 7.8289 18.8576 0.0019 0.0004 297.0244 -0.4631 -0.0855 76.3010 130.7132 0.0821 -43.0596 8.7063 -0.0099 -0.0225 -12104.2210 -2087.5206 -351.4329 1021.2751 -0.3376 -1.5708 0.1802 -0.2271 0.1180 -2867.1864 -2100.7638 -411.8917 0.0056 -0.0768 -60.2773 0 -1105.3311764 9.443E-9 3.061E-5 -3.5289854,-2.2916188,5.8206042,14.0201376,0.0014116,0.000286 C01 [X(C16H12F1N3O3)] 1.5548073 2.6755052 0.0009669 @ 0.000069785 -0.000087708 -0.000000205 -0.000038815 -0.000073166 0.000020469 0.000031668 0.000055066 0.000001151 0.000012628 -0.000049952 0.000001234 -0.000025755 0.000060243 0.000000401 0.000046234 -0.000097352 0.000003252 0.000028829 0.000022239 0.000000794 -0.000028261 0.000041244 -0.000000483 0.000074427 -0.000029375 -0.000001507 0.000022510 0.000020996 0.000011644 -0.000025246 -0.000011462 0.000002804 0.000005574 -0.000005928 -0.000001468 -0.000002424 0.000015789 0.000002000 -0.000025595 -0.000000736 -0.000002140 0.000009121 0.000017603 -0.000052871 0.000025311 0.000001197 0.000018258 0.000000536 0.000000755 -0.000012304 -0.000004069 0.000003034 0.000009632 0.000010928 -0.000011057 -0.000009667 0.000009581 -0.000009664 0.000011003 -0.000109629 0.000129693 0.000001302 -0.000036425 -0.000024495 -0.000004085 -0.000070927 -0.000004325 0.000000150 0.000005100 0.000015074 0.000000693 -0.000010438 0.000014812 -0.000000332 -0.000002153 -0.000011146 -0.000000007 0.000013228 -0.000005782 -0.000000064 -0.000001242 0.000012994 0.000000650 -0.000003167 0.000002059 -0.000009091 -0.000003850 0.000002300 0.000008912 -0.000003094 0.000002386 -0.000006996 -0.000003204 0.000002965 0.000006876 0.000012699 -0.000003697 0.000005188 0.000003562 0.000009083 0.000000057 0.000012574 -0.000003687 -0.000005250 301.18790319999977 AuxInfo=1/0/N:23,17,18,13,19,20,12,11,16,10,21,9,8,15,14,22,1,6,5,7,2,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:35FO1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;;s8s10;s9;s10s12;s5s6s7;s2s10;s15;s16;s16;s17;s18;s1s19s20;s3s4s7;s3;s11;s5;s12;s13;s7;s17;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000035802 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H12FN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.18790319999977 0 1 AuxInfo=1/0/N:23,17,18,13,19,20,12,11,16,10,21,9,8,15,14,22,1,6,5,7,2,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:35FO1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;;s8s10;s9;s10s12;s5s6s7;s2s10;s15;s16;s16;s17;s18;s1s19s20;s3s4s7;s3;s11;s5;s12;s13;s7;s17;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31526.inp" -scrdir="/scratch/" chk=000035802-Freq.chk nprocshared=4 mem=3GB #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 000035802 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000129 0.000031 0.004565 0.001089 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.470970e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1690.8079827238 254 600 254 81 81 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 0 301.18790319999977 AuxInfo=1/0/N:23,17,18,13,19,20,12,11,16,10,21,9,8,15,14,22,1,6,5,7,2,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:35FO1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;;s8s10;s9;s10s12;s5s6s7;s2s10;s15;s16;s16;s17;s18;s1s19s20;s3s4s7;s3;s11;s5;s12;s13;s7;s17;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.412575 0.000000 12.343231 10.589774 0.000000 12.490972 9.506675 2.358920 0.000000 8.074943 6.188373 4.619166 4.417893 0.000000 9.906016 6.481435 4.393228 3.029776 2.295641 0.000000 10.366246 8.360416 2.243260 2.389634 2.414840 2.452987 0.000000 7.562452 4.822501 5.820325 5.154375 1.409326 2.346360 3.577183 0.000000 8.828171 5.073583 5.667522 4.438493 2.252290 1.409116 3.544876 1.439221 0.000000 6.613221 2.416795 8.187874 7.239672 3.782927 4.218009 5.952207 2.406064 2.825283 0.000000 6.336674 3.695458 7.154767 6.551805 2.573405 3.676156 4.916962 1.400397 2.493695 1.423041 0.000000 9.028240 4.255748 6.943848 5.430026 3.598433 2.553740 4.903537 2.469040 1.415933 2.479779 2.900909 0.000000 8.015447 2.852607 8.082947 6.751218 4.163810 3.772843 5.932570 2.788451 2.416711 1.434163 2.482906 1.403153 0.000000 9.465864 6.985281 3.604599 3.027607 1.406772 1.340778 1.393744 2.259890 2.175130 4.587213 3.645105 3.565503 4.542514 0.000000 5.728436 1.269190 9.608794 8.729285 5.092921 5.709305 7.366066 3.789368 4.315537 1.491399 2.535397 3.819425 2.513493 6.025508 0.000000 4.209280 2.410678 10.045964 9.497666 5.426904 6.564184 7.826767 4.353908 5.253294 2.590917 2.953985 5.070025 3.894465 6.593306 1.520288 0.000000 3.703045 3.286677 10.424794 10.019560 5.876614 7.172441 8.253480 4.945405 5.928855 3.464277 3.615052 5.846635 4.743520 7.093488 2.547610 1.417438 0.000000 3.703046 3.286580 10.425838 10.021102 5.877538 7.173340 8.254447 4.946250 5.929683 3.464764 3.615765 5.847317 4.744028 7.094437 2.547598 1.417438 2.448420 0.000000 2.420451 4.554738 11.137437 10.981085 6.680815 8.247190 9.040320 5.948695 7.081264 4.745709 4.659688 7.142055 6.088423 7.993756 3.849903 2.459507 1.412868 2.835678 0.000000 2.420451 4.554668 11.138412 10.982495 6.681625 8.247971 9.041200 5.949394 7.081956 4.746062 4.660238 7.142613 6.088818 7.994596 3.849893 2.459504 2.835674 1.412867 2.468883 0.000000 1.410408 5.033799 11.454169 11.403632 7.020707 8.703552 9.383471 6.359360 7.558510 5.233103 5.067737 7.672633 6.622489 8.379308 4.318141 2.798873 2.417335 2.417338 1.405306 1.405307 0.000000 11.762612 9.413232 1.412092 1.241928 3.750634 3.054756 1.403871 4.761781 4.393729 7.046403 6.147467 5.605929 6.805041 2.502979 8.506521 9.092270 9.546773 9.548007 10.389133 10.390267 10.759751 0.000000 13.820531 11.843096 1.478909 2.763037 6.024850 5.460324 3.612846 7.150661 6.820652 9.468820 8.516709 7.995203 9.226554 4.895779 10.919691 11.438493 11.835395 11.836638 12.584726 12.585896 12.919984 2.431374 0.000000 5.369607 4.028753 7.543776 7.248711 2.948084 4.539557 5.362021 2.193761 3.495798 2.191480 1.094561 3.995382 3.475903 4.240665 2.764148 2.571032 3.064501 3.065156 3.865967 3.866482 4.176797 6.689319 8.967453 0.000000 7.650094 6.658803 4.728322 5.006233 1.018582 3.270298 2.733460 2.170117 3.244175 4.329735 2.963561 4.543968 4.949771 2.180257 5.475686 5.532734 5.862149 5.863140 6.467784 6.468680 6.725906 4.137245 6.195343 2.961994 0.000000 10.076632 4.924907 7.161005 5.351968 4.430851 2.861048 5.313862 3.462690 2.179816 3.479009 3.994286 1.093436 2.187856 4.095823 4.700893 6.044849 6.824809 6.825474 8.154128 8.154686 8.707342 5.765894 8.051816 5.088790 5.423044 0.000000 8.386749 2.479714 9.077102 7.606155 5.257868 4.710213 6.965363 3.881810 3.422748 2.165366 3.450540 2.178986 1.094578 5.584146 2.665572 4.178607 5.043440 5.043769 6.424747 6.425006 6.976596 7.764170 10.166404 4.348506 6.039103 2.544643 0.000000 10.098195 8.766413 2.245232 3.222927 2.592612 3.337843 1.021756 3.947620 4.240372 6.352085 5.163188 5.645350 6.537824 2.087695 7.685408 7.955245 8.299184 8.299873 8.942185 8.942820 9.224031 2.047911 3.723517 5.406637 2.507837 6.169645 7.606663 0.000000 4.588264 3.352470 10.355470 9.851250 5.919595 7.031756 8.204528 4.961234 5.808294 3.502267 3.753000 5.659789 4.604304 7.035067 2.752169 2.180117 1.095171 3.441360 2.172265 3.930806 3.412209 9.440312 11.727012 3.406306 5.991428 6.575262 4.860230 8.310089 0.000000 4.588266 3.352296 10.357340 9.854036 5.921227 7.033387 8.206258 4.962731 5.809795 3.503120 3.754222 5.661040 4.605232 7.036769 2.752145 2.180114 3.441359 1.095170 3.930809 2.172267 3.412212 9.442531 11.729243 3.407355 5.993154 6.576488 4.860835 8.311316 4.347112 0.000000 2.645239 5.387174 11.603609 11.536823 7.284138 8.890504 9.570369 6.642826 7.779230 5.573490 5.433071 7.880356 6.872877 8.586915 4.739856 3.459688 2.194643 3.929137 1.093714 3.450599 2.171573 10.912783 13.044851 4.637931 7.014671 8.878079 7.207122 9.424582 2.526733 5.024230 0.000000 2.645237 5.387072 11.605251 11.539179 7.285442 8.891776 9.571829 6.643926 7.780336 5.574019 5.433900 7.881245 6.873493 8.588287 4.739842 3.459685 3.929133 2.194641 3.450598 1.093714 2.171573 10.914679 13.046831 4.638683 7.016121 8.878979 7.207529 9.425639 5.024227 2.526735 4.338165 0.000000 14.218887 11.968287 2.129495 2.746107 6.346506 5.555802 3.976976 7.382455 6.932376 9.633076 8.759593 8.026257 9.297310 5.148105 11.096785 11.690788 12.207261 12.026900 13.004796 12.834214 13.278105 2.719034 1.102878 9.273897 6.604003 7.996034 10.194284 4.224082 12.143969 11.820136 13.539415 13.250314 0.000000 14.186763 12.642950 2.055551 3.829013 6.651527 6.371818 4.297657 7.874758 7.689401 10.242961 9.201655 8.923856 10.105841 5.657891 11.663713 12.075227 12.419865 12.420948 13.075561 13.076588 13.370319 3.317966 1.098816 9.551531 6.671076 9.048047 11.079052 4.164309 12.342283 12.344222 13.496008 13.497754 1.815108 0.000000 14.217861 11.968268 2.129499 2.746101 6.346201 5.556264 3.976943 7.382338 6.932651 9.633045 8.759364 8.026706 9.297575 5.148149 11.096666 11.690375 12.024974 12.208095 12.832153 13.005328 13.277252 2.719036 1.102879 9.273455 6.603365 7.996747 10.194645 4.224000 11.817186 12.145978 13.247266 13.540760 1.798813 1.815108 0.000000 C16H12FN3O3 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 0 301.18790319999977 AuxInfo=1/0/N:23,17,18,13,19,20,12,11,16,10,21,9,8,15,14,22,1,6,5,7,2,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:35FO1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;;s8s10;s9;s10s12;s5s6s7;s2s10;s15;s16;s16;s17;s18;s1s19s20;s3s4s7;s3;s11;s5;s12;s13;s7;s17;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5470240 0.0900795 0.0796138 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= 13203 NPrTT= 69154 LenC2= 10232 LenP2D= 32562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.55D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 235 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1104.91560028545 -1103.88945167817 1.026148607275 -1104.70355204127 -0.814100363103 -1105.21169751823 -0.508145476959 -1105.26046625655 -0.048768738322 -1105.32638172710 -0.065915470542 -1105.32953536144 -0.003153634349 -1105.33099484930 -0.001459487858 -1105.33111773695 -0.000122887649 -1105.33114427250 -0.000026535550 -1105.33114748075 -0.000003208253 -1105.33117220054 -0.000024719790 -1105.33117500366 -0.000002803120 -1105.33117326268 0.000001740987 -1105.33117587476 -0.000002612084 -1105.33117596212 -0.000000087361 -1105.33117596685 -0.000000004726 -1105.33117596703 -0.000000000180 -1105.33117596704 -0.000000000016 -1105.33117596705 -0.000000000010 -1105.33117597 20 1.100244170760e+03 -5.965025136343e+03 2.068641806893e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215632 IEndB= 215632 NGot= 402653184 MDV= 402518963 LenX= 402518963 LenY= 402454006 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 8.75D+02 2.42D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 3.16D+02 3.36D+00. 105 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.35D+00 9.98D-02. 105 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.11D-03 2.53D-03. 98 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 3.41D-07 5.04D-05. 21 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 4.49D-11 6.60D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 6.44D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 542 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.913 -9.658 208.227 0.014 -0.003 124.829 579.880 -27.723 470.573 0.041 0.019 234.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3454.600S Fri May 5 11:19:55 2017 -24.27941 -18.82256 -18.77194 -18.75773 -14.08052 -14.08018 -14.00661 -10.07254 -10.03579 -10.00001 -9.99447 -9.96794 -9.96394 -9.95125 -9.93398 -9.93170 -9.93099 -9.93091 -9.92949 -9.92948 -9.92885 -9.91839 -9.91543 -1.10736 -1.03238 -0.97306 -0.95131 -0.95100 -0.89225 -0.83521 -0.80290 -0.78877 -0.71722 -0.70579 -0.70230 -0.69162 -0.67256 -0.61750 -0.60050 -0.59520 -0.57897 -0.57353 -0.54636 -0.53997 -0.52266 -0.49857 -0.49077 -0.47465 -0.45794 -0.45107 -0.44742 -0.43632 -0.42601 -0.42067 -0.41530 -0.41159 -0.40531 -0.40039 -0.39714 -0.39341 -0.38569 -0.38484 -0.36289 -0.35426 -0.35187 -0.34258 -0.33155 -0.32643 -0.32368 -0.32109 -0.31168 -0.29791 -0.27599 -0.27022 -0.25647 -0.25007 -0.23592 -0.22973 -0.22464 -0.21161 -0.20525 -0.10221 -0.06312 -0.05784 -0.05207 -0.03651 -0.00325 0.00797 0.01868 0.02681 0.04023 0.04685 0.07766 0.08101 0.09200 0.10161 0.10308 0.10516 0.12269 0.13098 0.13425 0.13494 0.14525 0.14984 0.15631 0.15888 0.16185 0.16506 0.17247 0.18641 0.18834 0.19387 0.19933 0.20772 0.20958 0.22136 0.22221 0.23974 0.24284 0.25243 0.25611 0.25813 0.26300 0.27251 0.28421 0.29052 0.29229 0.29232 0.30267 0.30372 0.31763 0.32182 0.32605 0.33243 0.33307 0.34202 0.34375 0.34813 0.35307 0.35872 0.36665 0.37102 0.37968 0.38122 0.39151 0.39178 0.39714 0.40351 0.40570 0.40812 0.40990 0.42098 0.43383 0.43981 0.44660 0.46545 0.47316 0.47983 0.49591 0.51274 0.51461 0.51956 0.52959 0.53621 0.53706 0.55201 0.56689 0.56866 0.57766 0.60264 0.61159 0.61637 0.62318 0.63175 0.64463 0.65011 0.65965 0.66800 0.68310 0.69977 0.70762 0.71980 0.72495 0.75827 0.76927 0.78303 0.79510 0.80153 0.80908 0.81645 0.83233 0.83807 0.86251 0.87465 0.88963 0.89546 0.89594 0.90706 0.91603 0.92443 0.95354 0.95856 0.97454 0.99026 0.99884 1.01638 1.03244 1.04070 1.06928 1.07926 1.08077 1.10041 1.10326 1.11442 1.12970 1.15150 1.17130 1.18442 1.21118 1.24710 1.31569 1.33115 1.38740 1.43241 1.44818 1.47609 1.49337 1.63349 1.66386 1.69908 1.92784 22.24942 22.35890 22.38961 22.43335 22.49227 22.49691 22.53746 22.54742 22.56514 22.60892 22.62164 22.65676 22.66488 22.71202 22.75733 22.76966 31.42754 31.46990 31.54973 41.48415 41.51038 41.54725 52.98578 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 O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.206208 -0.194840 -0.319032 -0.189460 -0.503354 -0.016901 -0.405356 0.333984 0.004116 0.360548 -0.458644 -0.326216 -0.371757 0.163036 -0.060555 0.274997 -0.325640 -0.325650 -0.366321 -0.366319 0.316130 0.272903 -0.491778 0.258664 0.312579 0.258329 0.278542 0.337369 0.254430 0.254422 0.259286 0.259284 0.247096 0.235228 0.247087 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 23 F O O O N N N C C C C C C C C C C C C C C C C -0.206208 -0.194840 -0.319032 -0.189460 -0.190776 -0.016901 -0.067986 0.333984 0.004116 0.360548 -0.199980 -0.067888 -0.093215 0.163036 -0.060555 0.274997 -0.071211 -0.071228 -0.107034 -0.107035 0.316130 0.272903 0.237634 0.00000 1.56286403e+00 -2.67081233e+00 -9.67975550e-04 3.47913497e+02 -9.65757238e+00 2.08226899e+02 1.37016095e-02 -2.92343830e-03 1.24829343e+02 -58.5327 -19.4346 -4.3712 -2.0845 -0.0013 -0.0010 -0.0003 1.4347 30.4591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -58.5315 -19.4280 30.4430 33.4907 38.8218 72.3638 73.6791 84.8536 131.8807 143.7778 167.0230 203.3384 208.1569 245.6097 269.2508 270.3898 279.6526 331.4275 361.9101 380.8117 381.7398 398.5761 431.8046 450.8529 472.6875 507.7311 545.7753 571.1680 585.1642 590.7181 605.3006 623.0166 666.4667 681.5835 699.8441 702.5275 726.3490 742.1323 743.1566 779.9581 788.0353 819.3002 831.9521 844.8818 858.8971 872.5198 890.7764 900.0720 940.4125 956.6752 958.1361 968.6821 993.9919 1007.0094 1045.8119 1101.9994 1112.0597 1121.1320 1128.3224 1135.1600 1156.6867 1159.3824 1198.6748 1201.3108 1222.9875 1245.8320 1272.6569 1291.8107 1307.1281 1331.0444 1358.7464 1383.9850 1395.7742 1427.3552 1452.9733 1464.3311 1467.8917 1486.3445 1489.5499 1514.8867 1544.4196 1557.3105 1594.0278 1595.9911 1605.4739 1642.9249 1707.9966 3005.9498 3108.3031 3145.0367 3146.1088 3150.0328 3151.2877 3156.3013 3175.4801 3178.0745 3178.4709 3553.2548 3589.0941 4.4085 6.7607 9.4025 6.0402 4.6200 1.2580 6.1232 3.7449 8.0323 4.5621 5.7800 6.4606 5.4162 7.8866 4.5110 5.4739 9.9186 6.5850 5.6195 7.2726 5.8128 2.9721 2.9804 5.6103 5.1127 1.2780 4.8845 4.8867 5.1618 5.2007 1.2331 6.6194 5.8686 7.3561 7.0970 8.4192 4.1441 4.7241 6.3057 3.9655 5.5031 1.2475 1.8372 6.3482 1.5274 5.7505 1.5912 6.4746 1.5206 1.3591 2.6878 8.5666 1.3381 2.7818 7.1602 1.3293 1.9659 1.2563 1.8176 2.1803 1.5666 1.6758 2.0454 2.2605 2.1181 2.3593 2.2372 1.2557 5.5934 2.3943 6.2239 4.6685 3.6930 1.1545 1.0484 3.5451 1.0636 3.8617 3.0429 1.9171 10.5552 6.5237 7.7765 9.3157 6.3871 7.0612 8.9004 1.0298 1.1050 1.0899 1.0897 1.1046 1.0923 1.0886 1.0958 1.0968 1.0970 1.0765 1.0814 0.0089 0.0015 0.0051 0.0040 0.0041 0.0039 0.0196 0.0159 0.0823 0.0556 0.0950 0.1574 0.1383 0.2803 0.1927 0.2358 0.4570 0.4262 0.4337 0.6214 0.4991 0.2782 0.3274 0.6719 0.6731 0.1941 0.8572 0.9393 1.0414 1.0692 0.2662 1.5138 1.5358 2.0134 2.0480 2.4482 1.2882 1.5330 2.0518 1.4213 2.0135 0.4934 0.7492 2.6699 0.6639 2.5793 0.7439 3.0904 0.7923 0.7329 1.4538 4.7361 0.7789 1.6621 4.6141 0.9511 1.4324 0.9303 1.3634 1.6553 1.2349 1.3272 1.7316 1.9220 1.8665 2.1575 2.1349 1.2346 5.6307 2.4993 6.7701 5.2685 4.2390 1.3858 1.3040 4.4787 1.3502 5.0265 3.9778 2.5921 14.8336 9.3217 11.6420 13.9806 9.6998 11.2296 15.2980 5.4821 6.2903 6.3517 6.3550 6.4577 6.3909 6.3895 6.5104 6.5268 6.5300 8.0077 8.2071 0.1588 1.8701 0.4906 0.4039 1.3416 2.8772 0.1233 3.8929 1.6554 0.1081 4.9278 6.6849 14.0763 5.0793 5.4092 12.0946 3.3683 8.2736 1.1834 0.1977 0.6332 0.1577 8.0526 12.2380 11.6244 11.0483 12.2842 30.8929 3.7035 19.3087 157.8069 0.6598 20.3223 6.9543 4.1653 53.4059 0.4371 18.0594 1.4071 5.5725 20.0472 0.0001 115.6036 9.9871 29.3034 28.4036 21.9017 21.4358 2.6268 0.0510 11.6352 5.9914 0.1406 14.0977 221.7051 11.2301 242.1966 0.1687 14.7393 522.9081 47.8716 65.0748 44.9596 68.6580 28.4704 68.8268 3.6342 1.5394 545.5158 127.2770 0.2860 12.4493 1.3593 14.2165 14.7176 66.6119 46.3199 25.6647 23.5555 101.4077 199.4443 1078.6585 5.6784 232.9566 37.7556 12.3958 258.1752 47.4716 25.1623 4.9130 4.4090 15.8386 2.4111 0.1843 3.4978 5.3783 3.4079 54.8917 38.8787 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 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