Gaussian 09 GINC-KIMIK2125 CBGUSER 000074434 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.57930959999987 0 1 AuxInfo=1/0/N:16,15,10,12,11,9,13,14,8,7,17,1,2,3,4,6,5/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:27ClFFFNN2C3C3C3CC3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s7;s8;s12;s1s11s13;s9;s10;s2s3s4s13;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1587.inp" -scrdir="/scratch/" chk=000074434.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074434 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 35 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 15 15 15 16 16 16 14 17 17 17 7 9 10 8 9 8 11 12 15 16 18 19 14 20 13 21 14 17 22 23 24 25 26 27 1.7295 1.364 1.3636 1.3629 1.3714 1.3671 1.4455 1.3759 1.3142 1.3922 1.3953 1.4052 1.4773 1.5191 1.0952 1.0945 1.3987 1.0848 1.4004 1.0851 1.3968 1.4968 1.0951 1.0938 1.0943 1.0945 1.0944 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 5 5 8 6 6 7 5 5 6 5 5 5 16 16 18 7 7 14 8 8 13 12 12 14 1 1 11 9 9 9 22 22 23 10 10 10 25 25 26 2 2 2 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 10 10 9 8 11 11 7 12 12 6 15 15 16 18 19 18 19 19 14 20 20 13 21 21 14 17 17 11 13 13 22 23 24 23 24 24 25 26 27 26 27 27 3 4 13 4 13 13 107.7768 125.9566 126.2666 105.0459 104.3897 132.2893 123.3209 110.8262 130.0074 119.1665 111.9614 122.1824 125.8562 112.2408 108.2345 108.7066 110.3755 110.558 106.5279 116.7462 121.479 121.7746 118.4936 119.6091 121.8973 121.0233 117.6749 121.3017 117.926 120.8244 121.2495 110.281 111.4649 110.9917 107.4742 107.5301 108.9527 111.4953 110.2328 111.1383 108.109 107.6588 108.0741 105.345 105.7834 113.415 105.7945 113.3943 112.4121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 7 7 10 10 7 7 7 9 9 9 9 9 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 5 6 6 6 5 5 5 18 18 18 19 19 19 7 7 20 20 8 8 21 21 12 12 17 17 12 12 12 14 14 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 9 9 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 8 11 8 11 6 15 6 15 16 18 19 16 18 19 7 12 5 15 6 12 6 12 14 20 14 20 13 21 13 21 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 13 1 13 14 17 14 17 1 11 1 11 2 3 4 2 3 4 -0.0103 179.9859 -179.9736 0.0226 0.0111 -179.9706 179.9742 -0.0074 -90.0009 32.0562 147.3832 90.0425 -147.9005 -32.5735 -0.0002 -179.9954 -0.0066 179.9743 0.0066 -179.9975 -179.99 0.0058 -179.9949 0.1532 0.0007 -179.8512 179.9892 -0.0151 -0.0057 179.99 -175.9192 -56.6258 65.0204 4.1018 123.3952 -114.9586 -59.9099 -179.988 60.2097 179.2597 59.1816 -60.6208 61.6528 -58.4253 -178.2277 179.8953 -0.0072 -0.2533 179.8442 -0.0006 179.9536 -179.9962 -0.042 -179.8924 0.0073 0.155 -179.9452 -0.0055 120.0972 -119.9544 179.9486 -59.9487 59.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7060 LenP2D= 23309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.15D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00511 0.00808 0.01046 0.01394 0.01587 0.01741 0.02049 0.02066 0.02080 0.02106 0.02115 0.02120 0.02127 0.02134 0.02809 0.04248 0.05525 0.05613 0.05716 0.07242 0.07654 0.09668 0.10623 0.11834 0.12928 0.15724 0.15939 0.15981 0.16000 0.16004 0.16011 0.16031 0.16158 0.19573 0.22056 0.23248 0.24220 0.24678 0.24890 0.24996 0.24999 0.25015 0.25142 0.25433 0.27971 0.28216 0.30605 0.32432 0.34203 0.34228 0.34246 0.34282 0.34310 0.34314 0.34360 0.34472 0.35273 0.35333 0.35504 0.36809 0.39255 0.40152 0.42132 0.44262 0.45437 0.45657 0.46725 0.46899 0.49241 0.49928 0.52284 0.52699 0.53758 0.60772 RFO step: Lambda=-1.71295629D-07. 1 2 3 0.00147535 0.00000131 0.00000000 0.00000114 0.00000047 0.00000047 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 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 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 3.43937 2.67726 2.68263 2.68290 2.64195 2.67679 2.78666 2.66691 2.54207 2.71354 2.66194 2.65701 2.82905 2.91747 2.08926 2.08511 2.65383 2.06530 2.67185 2.06373 2.70285 2.84382 2.07860 2.08956 2.09086 2.08633 2.08738 2.08585 1.86289 2.19495 2.22302 1.83475 1.84069 2.30989 2.13256 1.92340 2.26655 2.09323 1.96298 2.14284 2.17730 1.96799 1.88782 1.88505 1.92766 1.92629 1.86546 2.03556 2.15067 2.09696 2.07589 2.10387 2.10342 2.08943 2.07041 2.12334 2.03368 2.10981 2.13969 1.88872 1.95759 1.95348 1.89391 1.88818 1.88006 1.93846 1.92104 1.94047 1.88907 1.88494 1.88821 1.84520 1.84567 1.95573 1.84927 1.97926 1.97757 0.00975 -3.14139 3.08239 -0.06875 -0.00903 -3.13913 -3.08022 0.07287 -1.39291 0.74397 2.75707 1.66556 -2.48074 -0.46764 0.00239 -3.14002 0.00405 3.13387 -0.00777 3.13455 -3.14102 0.00130 -3.13069 0.01020 0.00003 3.14092 -3.14143 0.00003 -0.00072 3.14074 -3.08834 -0.99974 1.11582 0.06618 2.15479 -2.01284 -1.06408 3.12735 1.03537 3.10475 1.01299 -1.07899 1.04575 -1.04601 -3.13799 3.14091 -0.00194 0.00000 3.14034 -0.00110 3.13852 3.14062 -0.00294 -3.14037 0.00253 0.00325 -3.13703 -0.00372 2.08367 -2.09052 3.13587 -1.05993 1.04907 0.00000 0.00006 0.00011 0.00012 0.00003 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00006 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00035 -0.00015 -0.00012 -0.00012 0.00018 0.00004 -0.00002 -0.00001 0.00010 0.00011 -0.00003 0.00006 0.00001 0.00000 0.00004 0.00005 0.00004 0.00005 -0.00014 0.00005 0.00005 0.00032 0.00004 0.00004 0.00003 0.00006 0.00004 0.00005 0.00001 -0.00006 0.00006 0.00003 -0.00005 0.00000 0.00004 0.00002 0.00006 -0.00008 -0.00002 -0.00003 0.00004 0.00005 0.00002 0.00001 0.00003 -0.00009 -0.00002 0.00009 -0.00009 0.00000 -0.00005 -0.00003 0.00008 0.00023 -0.00008 -0.00015 0.00020 0.00003 -0.00023 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00008 -0.00001 -0.00001 -0.00003 0.00013 0.00013 -0.00011 0.00016 -0.00012 -0.00014 0.00002 -0.00009 0.00026 0.00014 -0.00024 -0.00011 -0.00046 -0.00034 0.00007 0.00015 0.00014 0.00035 0.00043 0.00042 -0.00032 -0.00008 0.00034 0.00021 0.00018 -0.00003 0.00028 0.00007 0.00008 0.00002 -0.00005 -0.00011 -0.00032 -0.00018 -0.00007 0.00008 -0.00014 -0.00020 -0.00013 0.00001 -0.00005 0.00001 0.00013 0.00016 0.00017 0.00006 0.00009 0.00009 0.00012 0.00015 0.00015 -0.00003 0.00002 0.00003 0.00008 0.00004 0.00004 -0.00011 -0.00011 0.00004 -0.00002 0.00004 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00015 0.00020 0.00026 0.00028 0.00000 0.00005 0.00003 0.00002 0.00004 -0.00003 -0.00004 -0.00001 0.00001 0.00005 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00017 -0.00019 -0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00004 -0.00002 -0.00004 0.00013 -0.00013 -0.00004 -0.00007 0.00011 0.00012 0.00000 -0.00012 0.00007 0.00012 -0.00019 -0.00001 0.00003 -0.00011 0.00005 -0.00006 0.00012 0.00003 0.00008 -0.00010 0.00009 0.00005 -0.00014 -0.00002 0.00007 -0.00005 -0.00008 0.00017 -0.00009 -0.00010 -0.00004 0.00003 0.00010 0.00011 -0.00009 -0.00005 -0.00015 0.00007 0.00004 0.00005 0.00004 -0.00016 -0.00019 0.00005 -0.00010 0.00017 0.00018 -0.00003 0.00005 0.00091 0.00099 -0.00040 -0.00031 -0.00134 -0.00126 0.00145 0.00153 0.00162 0.00257 0.00265 0.00274 -0.00065 -0.00034 0.00064 0.00055 0.00041 0.00014 0.00035 0.00007 -0.00011 -0.00003 -0.00002 0.00006 -0.00040 -0.00029 -0.00007 0.00004 -0.00110 -0.00106 -0.00118 -0.00100 -0.00096 -0.00109 0.00003 0.00011 0.00011 -0.00003 0.00005 0.00005 -0.00016 -0.00008 -0.00008 -0.00013 -0.00003 -0.00021 -0.00011 0.00002 0.00009 -0.00009 -0.00002 0.00014 0.00003 0.00006 -0.00004 -0.00022 -0.00027 -0.00014 -0.00015 -0.00020 -0.00006 -0.00020 0.00005 0.00014 0.00015 0.00018 0.00009 0.00001 0.00001 0.00014 0.00008 -0.00007 0.00005 0.00003 0.00005 0.00005 0.00003 0.00003 0.00005 -0.00013 0.00002 0.00023 0.00014 0.00001 0.00005 0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00009 0.00019 -0.00010 -0.00009 -0.00007 0.00016 0.00015 0.00006 -0.00021 0.00005 0.00009 -0.00015 0.00004 0.00004 -0.00011 0.00008 -0.00015 0.00010 0.00011 -0.00002 -0.00010 0.00004 0.00002 -0.00006 0.00022 -0.00001 -0.00020 0.00012 0.00020 -0.00032 -0.00013 -0.00005 0.00007 0.00007 0.00010 -0.00006 -0.00006 -0.00018 0.00015 0.00004 0.00004 0.00002 -0.00003 -0.00006 -0.00006 0.00005 0.00005 0.00004 0.00000 -0.00004 0.00116 0.00113 -0.00063 -0.00042 -0.00181 -0.00159 0.00152 0.00168 0.00176 0.00292 0.00307 0.00315 -0.00096 -0.00042 0.00098 0.00076 0.00060 0.00011 0.00063 0.00014 -0.00003 -0.00001 -0.00007 -0.00005 -0.00073 -0.00047 -0.00013 0.00012 -0.00124 -0.00126 -0.00132 -0.00099 -0.00102 -0.00107 0.00017 0.00028 0.00028 0.00003 0.00014 0.00014 -0.00005 0.00006 0.00007 -0.00016 -0.00001 -0.00018 -0.00003 0.00006 0.00013 -0.00020 -0.00013 0.00017 0.00001 0.00010 -0.00006 -0.00021 -0.00025 -0.00011 -0.00014 -0.00018 -0.00004 3.43917 2.67731 2.68277 2.68305 2.64213 2.67689 2.78666 2.66692 2.54221 2.71362 2.66187 2.65706 2.82908 2.91752 2.08931 2.08513 2.65385 2.06535 2.67172 2.06375 2.70307 2.84395 2.07861 2.08961 2.09087 2.08636 2.08742 2.08586 1.86287 2.19486 2.22321 1.83465 1.84061 2.30982 2.13271 1.92355 2.26661 2.09303 1.96304 2.14293 2.17715 1.96803 1.88786 1.88494 1.92774 1.92614 1.86556 2.03567 2.15065 2.09686 2.07593 2.10389 2.10336 2.08965 2.07040 2.12314 2.03380 2.11001 2.13937 1.88859 1.95755 1.95355 1.89398 1.88827 1.88000 1.93840 1.92086 1.94062 1.88910 1.88498 1.88822 1.84517 1.84561 1.95567 1.84932 1.97930 1.97761 0.00975 -3.14143 3.08355 -0.06762 -0.00967 -3.13954 -3.08203 0.07128 -1.39139 0.74565 2.75883 1.66848 -2.47767 -0.46448 0.00142 -3.14044 0.00503 3.13463 -0.00717 3.13466 -3.14039 0.00144 -3.13071 0.01019 -0.00004 3.14087 3.14103 -0.00044 -0.00086 3.14086 -3.08958 -1.00100 1.11451 0.06519 2.15377 -2.01391 -1.06391 3.12763 1.03565 3.10478 1.01313 -1.07885 1.04570 -1.04595 -3.13792 3.14075 -0.00195 -0.00018 3.14031 -0.00104 3.13865 3.14042 -0.00307 -3.14020 0.00254 0.00335 -3.13709 -0.00393 2.08342 -2.09063 3.13573 -1.06011 1.04902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000022 0.005177 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.948950e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 15 15 15 16 16 16 14 17 17 17 7 9 10 8 9 8 11 12 15 16 18 19 14 20 13 21 14 17 22 23 24 25 26 27 1.82 1.4167 1.4196 1.4197 1.3981 1.4165 1.4746 1.4113 1.3452 1.4359 1.4086 1.406 1.4971 1.5439 1.1056 1.1034 1.4043 1.0929 1.4139 1.0921 1.4303 1.5049 1.0999 1.1057 1.1064 1.104 1.1046 1.1038 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 9 8 5 5 8 6 6 7 5 5 6 5 5 5 16 16 18 7 7 14 8 8 13 12 12 14 1 1 11 9 9 9 22 22 23 10 10 10 25 25 26 2 2 2 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 10 10 9 8 11 11 7 12 12 6 15 15 16 18 19 18 19 19 14 20 20 13 21 21 14 17 17 11 13 13 22 23 24 23 24 24 25 26 27 26 27 27 3 4 13 4 13 13 106.7358 125.7613 127.3697 105.1237 105.464 132.3472 122.1866 110.2027 129.8639 119.9334 112.4707 122.7754 124.7503 112.7578 108.1642 108.0054 110.4469 110.3683 106.883 116.6289 123.2241 120.1471 118.94 120.5427 120.5173 119.7157 118.6258 121.6584 116.5215 120.8832 122.5953 108.2155 112.1617 111.926 108.5131 108.1846 107.7196 111.0654 110.0675 111.1807 108.2355 107.9991 108.1863 105.7222 105.7493 112.0548 105.9554 113.403 113.3062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 7 7 10 10 7 7 7 9 9 9 9 9 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 5 6 6 6 5 5 5 18 18 18 19 19 19 7 7 20 20 8 8 21 21 12 12 17 17 12 12 12 14 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 9 9 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 8 11 8 11 6 15 6 15 16 18 19 16 18 19 7 12 5 15 6 12 6 12 14 20 14 20 13 21 13 21 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 13 1 13 14 17 14 17 1 11 1 11 2 3 4 2 3 0.5586 -179.9886 176.6078 -3.9394 -0.5176 -179.8588 -176.4835 4.1752 -79.8081 42.6263 157.9687 95.4296 -142.136 -26.7936 0.1369 -179.9101 0.2319 179.5578 -0.445 179.5966 -179.9671 0.0745 -179.3751 0.5843 0.0018 179.9612 180.0094 0.0019 -0.0415 179.951 -176.9491 -57.2808 63.9319 3.7918 123.4601 -115.3273 -60.9672 179.1839 59.3224 177.8888 58.0399 -61.8216 59.9169 -59.9319 -179.7934 179.9609 -0.1112 0.0001 179.928 -0.0633 179.824 179.9443 -0.1684 -179.9301 0.1451 0.1861 -179.7387 -0.2131 119.3855 -119.778 179.672 -60.7295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.57930959999987 AuxInfo=1/0/N:16,15,10,12,11,9,13,14,8,7,17,1,2,3,4,6,5/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:27ClFFFNN2C3C3C3CC3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s7;s8;s12;s1s11s13;s9;s10;s2s3s4s13;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.429275 0.000000 3.062687 2.168940 0.000000 3.052238 2.174651 2.174559 0.000000 5.211302 6.166891 6.294414 6.274010 0.000000 5.877032 5.078812 5.876690 5.860287 2.222614 0.000000 3.967677 4.937448 4.957975 4.938140 1.371373 2.278944 0.000000 4.520350 4.094308 4.636509 4.619475 2.183543 1.375943 1.392209 0.000000 6.168702 6.186407 6.707710 6.688966 1.367085 1.314244 2.212321 2.135255 0.000000 5.744601 7.446194 7.325091 7.303785 1.445510 3.612360 2.509603 3.595611 2.509254 0.000000 2.685797 4.827562 4.338653 4.318696 2.530348 3.608811 1.395316 2.453441 3.589923 3.162018 0.000000 4.029810 2.689308 3.448221 3.434846 3.517903 2.520641 2.412363 1.405160 3.516841 4.866344 2.844154 0.000000 2.723616 2.392401 2.391861 2.377734 4.094025 3.737423 2.751760 2.411022 4.495514 5.225893 2.436087 1.400383 0.000000 1.729521 3.690738 3.022325 3.004609 3.716406 4.150669 2.379058 2.790885 4.521682 4.535636 1.398708 2.434834 1.396810 0.000000 7.593794 7.551047 8.155660 8.136976 2.490558 2.486841 3.626694 3.580044 1.477346 3.010221 4.959001 4.924470 5.965601 5.977514 0.000000 6.202385 8.093761 8.088384 7.679415 2.461596 4.406437 3.345758 4.394887 3.346427 1.519104 3.816594 5.596365 5.886075 5.138052 3.652670 0.000000 3.067655 1.363958 1.363643 1.362888 5.585003 4.996501 4.248420 3.769207 5.898867 6.717908 3.812470 2.479672 1.496849 2.522733 7.348846 7.335645 0.000000 5.213350 7.464244 7.023829 7.171735 2.068775 4.246922 2.661390 3.937312 3.314153 1.095241 2.860096 5.043080 5.143598 4.238923 3.974746 2.160045 6.590928 0.000000 6.703469 8.178293 8.101569 8.229056 2.074207 3.919783 3.318874 4.202357 2.674144 1.094521 4.111177 5.543424 6.047927 5.455665 2.671040 2.161801 7.539716 1.754874 0.000000 2.845211 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-1.0529 27.5112 -6.8618 -963.9600 -816.6589 -283.0893 -2.0286 10.5073 36.3991 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 0 252.57930959999987 AuxInfo=1/0/N:16,15,10,12,11,9,13,14,8,7,17,1,2,3,4,6,5/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:27ClFFFNN2C3C3C3CC3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s7;s8;s12;s1s11s13;s9;s10;s2s3s4s13;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.580538 0.000000 3.165647 2.261051 0.000000 3.156877 2.261569 2.266911 0.000000 5.316104 6.267461 6.409342 6.407300 0.000000 6.012565 5.122235 5.972213 5.972067 2.296223 0.000000 4.056161 5.016226 5.049478 5.043901 1.398062 2.335228 0.000000 4.623152 4.120740 4.701271 4.700057 2.255452 1.411268 1.435944 0.000000 6.303251 6.261150 6.822215 6.820364 1.416498 1.345207 2.258663 2.189037 0.000000 5.841850 7.571764 7.464457 7.439333 1.474635 3.716361 2.557107 3.692898 2.591650 0.000000 2.750882 4.908216 4.416624 4.408506 2.567497 3.671750 1.408637 2.490204 3.652066 3.213423 0.000000 4.144884 2.715194 3.516441 3.518095 3.589645 2.551925 2.460441 1.406030 3.570451 4.962157 2.888014 0.000000 2.833832 2.423423 2.444784 2.443544 4.174472 3.788630 2.806732 2.428971 4.568161 5.327834 2.486361 1.413881 0.000000 1.820034 3.764832 3.094780 3.088220 3.757295 4.196730 2.393690 2.803262 4.575321 4.592568 1.404346 2.459598 1.430286 0.000000 7.751991 7.629830 8.283366 8.284418 2.558053 2.519248 3.696180 3.648128 1.497068 3.124429 5.048718 4.989186 6.054547 6.054797 0.000000 6.131326 8.118564 8.105710 7.668070 2.513844 4.530787 3.329864 4.451264 3.491667 1.543859 3.746685 5.621615 5.877758 5.063594 3.907887 0.000000 3.166834 1.416746 1.419586 1.419728 5.675118 5.059002 4.311607 3.799349 5.982830 6.825874 3.864225 2.510471 1.504884 2.563162 7.446681 7.321949 0.000000 5.387775 7.649558 7.212922 7.391642 2.100800 4.351071 2.754461 4.061663 3.378658 1.105588 2.990861 5.182125 5.309520 4.374238 4.040552 2.190521 6.763498 0.000000 6.865225 8.341032 8.309886 8.400656 2.097120 4.014366 3.395079 4.317494 2.723515 1.103392 4.211857 5.667706 6.192694 5.564717 2.719768 2.187871 7.695672 1.774361 0.000000 2.849116 5.884558 5.134182 5.124156 2.951640 4.540815 2.205846 3.495829 4.255237 3.073819 1.092911 3.980631 3.470099 2.169858 5.509186 3.453078 4.732557 2.581413 4.109759 0.000000 5.015224 2.321494 3.741791 3.747416 4.429492 2.869128 3.455888 2.174895 4.108864 5.863949 3.980090 1.092077 2.181706 3.454572 5.387813 6.526911 2.716141 6.162910 6.474717 5.072674 0.000000 8.376873 7.646853 8.554829 8.540601 3.434467 2.609343 4.362563 3.959139 2.116741 4.189577 5.764167 5.157846 6.380133 6.608891 1.099949 4.905045 7.666998 5.092767 3.817212 6.355053 5.335061 0.000000 8.105966 8.279202 8.938799 8.719809 2.887285 3.271997 4.124165 4.273147 2.170894 3.075480 5.387215 5.627626 6.607380 6.483599 1.105748 3.447126 8.025349 4.120677 2.631506 5.716742 6.085646 1.790237 0.000000 8.119222 8.229892 8.682210 8.921766 2.926452 3.226770 4.139428 4.246984 2.168512 3.206016 5.411602 5.588938 6.584660 6.486757 1.106434 4.237890 7.993342 3.946007 2.508426 5.762564 6.028116 1.787092 1.786505 0.000000 6.834626 8.306428 8.580093 7.983173 2.802949 4.395603 3.729552 4.572682 3.361567 2.197203 4.393986 5.782128 6.231023 5.620814 3.526453 1.104040 7.658700 3.111626 2.543109 4.305007 6.567532 4.410054 2.834471 4.043133 0.000000 6.776988 9.133092 8.972235 8.577796 3.458859 5.563920 4.303829 5.498203 4.444684 2.184932 4.562241 6.662965 6.836386 5.901920 4.662278 1.104595 8.267643 2.518675 2.528416 4.055387 7.594031 5.696084 4.107350 4.816798 1.789488 0.000000 5.322173 7.582180 7.496074 6.880515 2.792137 4.687014 3.133607 4.307810 3.899570 2.198467 3.215568 5.279584 5.324743 4.416613 4.619422 1.103786 6.691409 2.559147 3.109999 2.859577 6.233524 5.546068 4.252499 5.065467 1.786159 1.788726 0.000000 0.7691452 0.2432704 0.1960504 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= 192 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7011 LenP2D= 23083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.71D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1292.90782645184 -1292.95672966517 -0.048903213331 -1293.16810546717 -0.211375802006 -1293.17025317255 -0.002147705375 -1293.21105132993 -0.040798157379 -1293.21281610358 -0.001764773649 -1293.21290110467 -0.000085001095 -1293.21293492375 -0.000033819077 -1293.21293707837 -0.000002154628 -1293.21291965676 0.000017421614 -1293.21291990507 -0.000000248311 -1293.21291983490 0.000000070170 -1293.21292004885 -0.000000213949 -1293.21292005170 -0.000000002846 -1293.21292005223 -0.000000000538 -1293.21292005225 -0.000000000020 -1293.21292005231 -0.000000000055 -1293.21292005 17 1.289580395884e+03 -5.775618837120e+03 1.829011505388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153739. IVT= 138988 IEndB= 138988 NGot= 4160749568 MDV= 3966536030 LenX= 3966536030 LenY= 3966496385 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.12100245e+00 1.03115174e+00 1.79013351e-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 17 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.024000627 0.034187200 0.002502799 -0.003153918 -0.042771121 -0.005130189 -0.020547975 0.014421120 0.040381267 -0.018108390 0.022318210 -0.039216535 0.011682857 0.026987578 0.007927574 -0.008516448 -0.038740632 -0.004844749 -0.002993298 0.024099741 0.001353577 -0.037287182 -0.019059488 -0.003610297 0.024024383 -0.014286249 -0.001823425 0.004073641 0.006279192 0.004355635 0.001378334 0.003446566 0.000300980 0.007359797 -0.003929717 -0.000017867 -0.007059911 -0.024357957 -0.001750320 0.027673534 -0.003373490 0.001269236 0.004661612 -0.007170838 -0.000642999 0.002209586 0.004707762 -0.005637019 0.027778850 0.005227948 0.001979516 -0.001967150 0.004944964 0.003971732 0.005103998 -0.001649859 0.003042330 -0.001116321 0.006680553 0.000522407 -0.003429412 -0.003837704 -0.000504461 -0.002757258 -0.003048285 -0.000238400 0.005978259 0.003951090 -0.003621444 0.005866703 0.001712377 0.005857173 0.003157014 -0.004148407 -0.003448943 0.004432357 0.005128957 0.000120806 -0.004443037 0.002280489 -0.003098383 0.042771121 0.014425319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1293.23363266001 -1293.23365263872 -0.000019978715 -1293.23365184705 0.000000791677 -1293.23365285417 -0.000001007123 -1293.23365287534 -0.000000021174 -1293.23365287987 -0.000000004523 -1293.23365288009 -0.000000000227 -1293.23365288016 -0.000000000068 -1293.23365288017 -0.000000000007 -1293.23365288 9 1.288170758609e+03 -5.717324314049e+03 1.800851539418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153739. IVT= 138988 IEndB= 138988 NGot= 4160749568 MDV= 3966536030 LenX= 3966536030 LenY= 3966496385 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= 19701 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 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 -100.714935 -24.299791 -24.292648 -24.292630 -14.078673 -14.005599 -10.149601 -9.991199 -9.990964 -9.975081 -9.971174 -9.955376 -9.950647 -9.943592 -9.937739 -9.924079 -9.920408 -9.193941 -7.020073 -7.005801 -7.005358 -1.180582 -1.105364 -1.099785 -0.961307 -0.842913 -0.829672 -0.775340 -0.743299 -0.718436 -0.705550 -0.673041 -0.634487 -0.614407 -0.578627 -0.571881 -0.534422 -0.517190 -0.510880 -0.507081 -0.489811 -0.454858 -0.447490 -0.435169 -0.433048 -0.419128 -0.398139 -0.393643 -0.386178 -0.384921 -0.379685 -0.379447 -0.372582 -0.367898 -0.355419 -0.351649 -0.347741 -0.343081 -0.338124 -0.336144 -0.333371 -0.295159 -0.278723 -0.277686 -0.235929 -0.233405 -0.219067 -0.078059 -0.062839 -0.031035 -0.014870 0.030183 0.047335 0.053721 0.056886 0.068807 0.076378 0.082258 0.097615 0.109254 0.116796 0.118341 0.124328 0.136938 0.141270 0.150149 0.152699 0.160446 0.173234 0.178752 0.197164 0.198298 0.214273 0.218397 0.228586 0.233747 0.243934 0.252594 0.258440 0.268593 0.274678 0.281799 0.300888 0.305619 0.315668 0.318397 0.324271 0.328573 0.344908 0.354510 0.361667 0.367559 0.375861 0.378416 0.396674 0.399308 0.405370 0.412909 0.419773 0.429706 0.441024 0.462593 0.478564 0.487167 0.522794 0.526170 0.530077 0.562630 0.592595 0.607596 0.625134 0.629120 0.659060 0.663888 0.669584 0.693678 0.702491 0.736780 0.765150 0.786799 0.791800 0.816544 0.826733 0.863115 0.877259 0.892755 0.909399 0.938877 0.941712 0.957896 0.961704 0.966753 0.996118 1.005384 1.019774 1.039662 1.047425 1.056104 1.075131 1.088034 1.094157 1.098276 1.106452 1.131823 1.143575 1.170426 1.187945 1.214209 1.260527 1.293097 1.328919 1.386519 1.457280 1.506315 1.787371 1.871998 2.205589 5.876615 5.904151 5.922071 8.845562 22.241032 22.406357 22.447745 22.484964 22.527688 22.578886 22.595286 22.606250 22.644811 22.702099 22.763923 31.493988 31.551641 52.910989 52.944408 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22400 0.97494 1.00961 1.09360 0.92429 1.79578 1.78894 1.80258 0.22757 0.22835 0.22759 0.83768 0.74807 0.91823 0.80717 0.69254 0.96566 1.13102 0.86124 1.03047 0.90996 1.40169 1.10634 1.40382 0.48895 0.33090 0.50123 1.13104 0.86123 1.03128 0.91373 1.32538 1.38098 1.19982 0.44306 0.48655 0.38464 1.13104 0.86123 1.03126 0.91373 1.35591 1.34163 1.20867 0.46017 0.46411 0.39018 1.15920 0.83097 0.82557 0.73124 0.96995 0.97751 1.13778 0.07695 0.09287 0.41915 1.15983 0.83022 0.89083 0.77400 0.89450 1.12159 0.88781 -0.07790 0.28992 0.29660 1.17430 0.81393 0.76135 0.30457 0.82497 0.95460 0.82878 -0.08855 -0.12159 0.20306 1.17430 0.81391 0.75969 0.39190 0.92101 0.86202 0.82917 -0.06931 0.09067 0.22406 1.17446 0.81409 0.78084 0.28500 0.93144 0.79316 0.80300 -0.06043 0.06751 0.20570 1.17430 0.81429 0.73416 0.64661 0.87961 0.84095 0.92029 0.14745 0.10380 0.11697 1.17428 0.81405 0.74323 0.53209 0.89383 0.94046 0.81302 0.01265 0.17416 0.24092 1.17435 0.81397 0.74989 0.61249 0.91950 0.95121 0.74921 0.11268 0.17397 0.21724 1.17423 0.81404 0.74781 0.39704 0.86657 0.90809 0.86691 -0.10085 -0.30820 0.23503 1.17445 0.81386 0.73772 0.73603 0.87625 0.82203 0.83710 0.07625 -0.05451 0.24727 1.17415 0.81435 0.72332 0.71287 0.87529 0.94630 0.92985 0.16231 0.25024 0.19543 1.17424 0.81439 0.72640 0.68255 0.93051 0.91495 0.86596 0.22188 0.20004 0.12238 1.17488 0.81370 0.80927 0.37607 0.89684 0.68788 0.69615 0.10994 0.10424 0.08113 0.51318 0.25645 0.51482 0.24956 0.50968 0.22234 0.50708 0.20116 0.50414 0.21670 0.50662 0.25884 0.50548 0.25478 0.50920 0.26385 0.50818 0.26333 0.50951 0.25091 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 Cl F F F N N C C C C C C C C C C C H H H H H H H H H H -0.010434 -0.165622 -0.157712 -0.157926 -0.221182 -0.067420 0.344583 0.002561 0.205229 -0.378425 -0.338705 -0.474503 0.399324 -0.266468 -0.784101 -0.653294 0.249889 0.230362 0.235620 0.267980 0.291763 0.279158 0.234546 0.239740 0.226960 0.228493 0.239585 0.00000 3.38023450e+00 9.58203366e-01 1.76203327e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.5917 2.4355 0.4479 8.9415 -98.1822 -105.7384 -106.9161 6.7539 0.9395 0.1890 5.4300 -2.1262 -3.3039 6.7539 0.9395 0.1890 150.5072 -41.8547 -1.2321 12.0071 -14.5898 5.4317 7.1024 -20.8120 1.3589 -0.3831 -4544.6523 -1517.3772 -271.5227 86.9829 15.2077 147.6473 6.5019 5.3603 1.6022 -989.6085 -835.7899 -303.2041 -3.1527 3.8296 42.8052 0 -1293.2336529 6.363E-9 4.557E-5 4.0370933,-1.5807499,-2.4563434,5.0213295,0.6985295,0.140547 C01 [X(C11H10Cl1F3N2)] 3.3802345 0.9582034 0.1762033 @ 0.000004557 0.000006736 0.000012795 -0.000012617 -0.000058465 -0.000015790 -0.000068190 0.000021353 0.000086410 -0.000061500 0.000045837 -0.000090302 0.000029162 0.000009904 -0.000092188 -0.000030142 -0.000071222 0.000084183 -0.000100704 0.000022815 0.000051394 0.000056436 -0.000002834 -0.000053671 0.000030719 0.000050706 -0.000021180 0.000002327 0.000009634 0.000088003 0.000035835 -0.000051014 -0.000010062 -0.000005568 0.000049752 -0.000014536 -0.000010653 -0.000142004 -0.000011399 -0.000022961 0.000096351 0.000001295 0.000001726 -0.000042957 -0.000027381 -0.000019695 0.000002001 -0.000028173 0.000196800 0.000032754 0.000026676 -0.000007479 -0.000004235 0.000008057 0.000006457 -0.000014544 -0.000011569 -0.000009035 0.000010744 0.000001523 -0.000016032 -0.000000315 -0.000006273 -0.000018208 0.000002487 0.000001652 0.000003954 0.000007679 -0.000006518 0.000007704 0.000014986 -0.000012373 -0.000000289 0.000002225 0.000007238 0.000004632 -0.000000859 0.000023221 0.000002765 0.000002487 0.000008970 252.57930959999987 AuxInfo=1/0/N:16,15,10,12,11,9,13,14,8,7,17,1,2,3,4,6,5/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:27ClFFFNN2C3C3C3CC3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s7;s8;s12;s1s11s13;s9;s10;s2s3s4s13;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000074434 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10ClF3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.57930959999987 0 1 AuxInfo=1/0/N:16,15,10,12,11,9,13,14,8,7,17,1,2,3,4,6,5/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:27ClFFFNN2C3C3C3CC3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s7;s8;s12;s1s11s13;s9;s10;s2s3s4s13;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8448.inp" -scrdir="/scratch/" chk=000074434-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074434 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 35 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000185 0.000049 0.018662 0.006423 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.066989e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1335.0683649867 198 460 198 67 67 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 27 27 27 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 0 252.57930959999987 AuxInfo=1/0/N:16,15,10,12,11,9,13,14,8,7,17,1,2,3,4,6,5/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:27ClFFFNN2C3C3C3CC3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s7;s8;s12;s1s11s13;s9;s10;s2s3s4s13;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.580539 0.000000 3.165647 2.261051 0.000000 3.156877 2.261569 2.266911 0.000000 5.316104 6.267461 6.409342 6.407300 0.000000 6.012566 5.122236 5.972214 5.972068 2.296224 0.000000 4.056161 5.016227 5.049479 5.043900 1.398062 2.335228 0.000000 4.623151 4.120740 4.701270 4.700056 2.255452 1.411270 1.435944 0.000000 6.303251 6.261150 6.822215 6.820364 1.416498 1.345207 2.258663 2.189037 0.000000 5.841850 7.571765 7.464458 7.439332 1.474634 3.716361 2.557107 3.692898 2.591650 0.000000 2.750882 4.908215 4.416624 4.408505 2.567497 3.671750 1.408637 2.490204 3.652066 3.213423 0.000000 4.144883 2.715194 3.516441 3.518094 3.589645 2.551925 2.460441 1.406030 3.570451 4.962157 2.888013 0.000000 2.833832 2.423423 2.444784 2.443545 4.174472 3.788630 2.806732 2.428970 4.568160 5.327834 2.486361 1.413880 0.000000 1.820035 3.764831 3.094780 3.088219 3.757295 4.196731 2.393690 2.803261 4.575321 4.592569 1.404346 2.459598 1.430285 0.000000 7.751991 7.629830 8.283366 8.284417 2.558053 2.519247 3.696180 3.648129 1.497068 3.124429 5.048718 4.989185 6.054546 6.054797 0.000000 6.131325 8.118564 8.105710 7.668069 2.513844 4.530787 3.329864 4.451265 3.491667 1.543859 3.746685 5.621615 5.877758 5.063594 3.907888 0.000000 3.166834 1.416746 1.419585 1.419728 5.675117 5.059003 4.311607 3.799349 5.982830 6.825874 3.864225 2.510471 1.504885 2.563162 7.446681 7.321949 0.000000 5.387774 7.649558 7.212922 7.391641 2.100799 4.351071 2.754461 4.061662 3.378658 1.105588 2.990861 5.182124 5.309519 4.374238 4.040551 2.190521 6.763498 0.000000 6.865225 8.341033 8.309887 8.400656 2.097120 4.014366 3.395079 4.317494 2.723515 1.103391 4.211858 5.667706 6.192694 5.564717 2.719768 2.187871 7.695673 1.774362 0.000000 2.849116 5.884558 5.134182 5.124155 2.951639 4.540815 2.205846 3.495828 4.255237 3.073820 1.092911 3.980630 3.470098 2.169859 5.509186 3.453078 4.732557 2.581413 4.109758 0.000000 5.015225 2.321495 3.741791 3.747416 4.429491 2.869128 3.455888 2.174895 4.108864 5.863948 3.980090 1.092077 2.181706 3.454571 5.387813 6.526911 2.716141 6.162909 6.474717 5.072673 0.000000 8.376874 7.646854 8.554830 8.540601 3.434468 2.609343 4.362564 3.959140 2.116741 4.189577 5.764167 5.157847 6.380133 6.608891 1.099949 4.905046 7.666999 5.092767 3.817212 6.355053 5.335062 0.000000 8.105966 8.279203 8.938800 8.719809 2.887285 3.271997 4.124166 4.273148 2.170895 3.075480 5.387215 5.627627 6.607380 6.483599 1.105749 3.447126 8.025350 4.120677 2.631506 5.716741 6.085647 1.790238 0.000000 8.119222 8.229893 8.682210 8.921766 2.926452 3.226770 4.139428 4.246984 2.168513 3.206016 5.411603 5.588938 6.584660 6.486757 1.106434 4.237891 7.993342 3.946007 2.508426 5.762564 6.028116 1.787092 1.786506 0.000000 6.834626 8.306428 8.580092 7.983172 2.802950 4.395603 3.729552 4.572682 3.361567 2.197203 4.393986 5.782128 6.231022 5.620814 3.526453 1.104041 7.658700 3.111626 2.543108 4.305006 6.567531 4.410054 2.834471 4.043133 0.000000 6.776988 9.133093 8.972235 8.577796 3.458860 5.563921 4.303828 5.498203 4.444684 2.184932 4.562241 6.662965 6.836386 5.901920 4.662279 1.104595 8.267643 2.518674 2.528416 4.055387 7.594031 5.696084 4.107350 4.816798 1.789488 0.000000 5.322173 7.582181 7.496074 6.880514 2.792136 4.687014 3.133606 4.307810 3.899569 2.198467 3.215568 5.279584 5.324742 4.416612 4.619422 1.103786 6.691409 2.559147 3.109999 2.859577 6.233524 5.546068 4.252499 5.065467 1.786158 1.788726 0.000000 C11H10ClF3N2 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 0 252.57930959999987 AuxInfo=1/0/N:16,15,10,12,11,9,13,14,8,7,17,1,2,3,4,6,5/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:27ClFFFNN2C3C3C3CC3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s7;s8;s12;s1s11s13;s9;s10;s2s3s4s13;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7691451 0.2432704 0.1960504 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= 8001 NPrTT= 40856 LenC2= 7011 LenP2D= 23083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.71D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1292.93304608485 -1292.94699670621 -0.013950621354 -1293.17991841073 -0.232921704524 -1293.18394002285 -0.004021612123 -1293.23047217761 -0.046532154757 -1293.23341436110 -0.002942183493 -1293.23354387321 -0.000129512110 -1293.23359943714 -0.000055563924 -1293.23360370219 -0.000004265048 -1293.23366801544 -0.000064313255 -1293.23366810930 -0.000000093856 -1293.23366818834 -0.000000079040 -1293.23366837203 -0.000000183694 -1293.23366837953 -0.000000007501 -1293.23366838137 -0.000000001838 -1293.23366838143 -0.000000000063 -1293.23366838145 -0.000000000020 -1293.23366838146 -0.000000000007 -1293.23366838 18 1.288170600624e+03 -5.717323968030e+03 1.800851334037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154063. IVT= 139312 IEndB= 139312 NGot= 4160749568 MDV= 3966535706 LenX= 3966535706 LenY= 3966496061 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022957. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 4.35D+02 1.12D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 1.20D+02 1.70D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 6.23D-01 1.66D-01. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 9.21D-04 3.25D-03. 63 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 1.39D-07 3.78D-05. 14 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 1.34D-11 3.78D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 6.07D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.905 15.197 149.214 1.831 -3.195 78.018 378.693 31.904 300.559 8.875 -15.009 126.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1115.400S Tue Jun 6 16:37:38 2017 -100.71494 -24.29979 -24.29265 -24.29263 -14.07868 -14.00561 -10.14960 -9.99120 -9.99097 -9.97508 -9.97117 -9.95538 -9.95065 -9.94359 -9.93774 -9.92408 -9.92041 -9.19395 -7.02008 -7.00581 -7.00537 -1.18058 -1.10536 -1.09978 -0.96131 -0.84292 -0.82967 -0.77534 -0.74330 -0.71844 -0.70555 -0.67304 -0.63449 -0.61441 -0.57863 -0.57188 -0.53442 -0.51719 -0.51088 -0.50708 -0.48981 -0.45486 -0.44749 -0.43517 -0.43305 -0.41913 -0.39814 -0.39365 -0.38618 -0.38492 -0.37969 -0.37945 -0.37258 -0.36790 -0.35542 -0.35165 -0.34774 -0.34308 -0.33812 -0.33614 -0.33337 -0.29516 -0.27872 -0.27769 -0.23593 -0.23341 -0.21907 -0.07806 -0.06284 -0.03104 -0.01487 0.03017 0.04733 0.05372 0.05689 0.06881 0.07638 0.08225 0.09762 0.10925 0.11679 0.11834 0.12432 0.13694 0.14127 0.15015 0.15270 0.16044 0.17324 0.17876 0.19716 0.19830 0.21427 0.21841 0.22859 0.23374 0.24393 0.25258 0.25844 0.26859 0.27467 0.28180 0.30087 0.30562 0.31567 0.31839 0.32427 0.32857 0.34490 0.35452 0.36166 0.36756 0.37586 0.37842 0.39668 0.39931 0.40536 0.41291 0.41977 0.42971 0.44102 0.46259 0.47856 0.48717 0.52279 0.52617 0.53007 0.56261 0.59259 0.60758 0.62512 0.62912 0.65904 0.66389 0.66956 0.69367 0.70248 0.73678 0.76515 0.78680 0.79180 0.81654 0.82673 0.86312 0.87725 0.89276 0.90939 0.93888 0.94171 0.95789 0.96170 0.96676 0.99612 1.00538 1.01979 1.03966 1.04742 1.05611 1.07513 1.08804 1.09416 1.09827 1.10645 1.13181 1.14357 1.17043 1.18793 1.21422 1.26053 1.29310 1.32893 1.38653 1.45729 1.50633 1.78737 1.87199 2.20559 5.87664 5.90415 5.92209 8.84557 22.24103 22.40636 22.44774 22.48496 22.52769 22.57889 22.59529 22.60625 22.64481 22.70210 22.76392 31.49398 31.55164 52.91099 52.94441 53.07341 217.75398 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 Cl F F F N N C C C C C C C C C C C H H H H H H H H H H -0.010399 -0.165621 -0.157702 -0.157920 -0.221232 -0.067423 0.344514 0.002596 0.205278 -0.378394 -0.338662 -0.474237 0.399095 -0.266511 -0.784125 -0.653325 0.249876 0.230371 0.235609 0.267976 0.291722 0.279162 0.234554 0.239741 0.226970 0.228497 0.239592 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 Cl F F F N N C C C C C C C C C C C -0.010399 -0.165621 -0.157702 -0.157920 -0.221232 -0.067423 0.344514 0.002596 0.205278 0.087586 -0.070686 -0.182515 0.399095 -0.266511 -0.030668 0.041734 0.249876 0.00000 -3.32948609e+00 1.12349216e+00 -1.67883383e-01 2.12905261e+02 1.51968726e+01 1.49214144e+02 1.83112312e+00 -3.19509358e+00 7.80176604e+01 -6.6843 0.0022 0.0023 0.0028 2.2591 7.2079 49.0464 49.1169 59.0068 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 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 49.0064 49.0642 59.0018 89.9824 118.3652 139.8371 147.4299 168.4733 186.5766 205.5970 233.5734 259.9951 278.2657 291.7197 331.4954 343.9623 382.2647 401.1932 422.2190 439.9590 493.1348 509.9455 551.9249 594.9841 608.9719 655.5805 661.7895 685.3222 685.6943 751.7726 762.0547 782.5087 851.3887 878.5876 914.1079 922.8147 960.3817 994.6058 995.2336 1011.2411 1045.5510 1056.2134 1083.5440 1109.0531 1159.4070 1189.9392 1231.6313 1247.0199 1276.0538 1325.0897 1340.7222 1367.7392 1392.7083 1395.1909 1398.4724 1427.2777 1456.7197 1467.1904 1468.8047 1471.6426 1481.5053 1493.2212 1515.6666 1585.4542 1633.1031 2984.2714 2993.4657 3013.3415 3059.0953 3069.2109 3094.1921 3101.4170 3125.9634 3168.7632 3190.0429 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