Gaussian 09 GINC-KIMIK2068 CBGUSER 000250060 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 384.12219999999974 0 1 AuxInfo=1/0/N:19,22,16,17,20,21,12,13,14,15,24,9,10,18,23,8,11,25,1,7,5,4,6,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2,24.1,25.1/rA:38BrO1O1N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s4;s8;;s2s8s10;s9;s9;s10;s10;s12;s13;s5;s16s17;s14;s15;s20s21;s1s18;s7s18;s3s6s23;s12;s13;s14;s15;s16;s17;s5;s19;s20;s21;s22;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7764.inp" -scrdir="/scratch/" chk=000250060.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250060 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 79 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 R40 1 2 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 24 23 11 25 5 8 18 32 7 25 38 24 9 11 12 13 11 14 15 16 26 17 27 20 28 21 29 19 30 19 31 23 24 33 22 34 22 35 36 25 37 1.8723 1.2209 1.2089 1.3538 1.3116 1.4046 1.0531 1.3384 1.4591 1.0319 1.3203 1.4851 1.5067 1.404 1.4032 1.4865 1.4022 1.4047 1.3968 1.0889 1.3976 1.0893 1.3973 1.0912 1.3965 1.0921 1.3992 1.0894 1.3984 1.0894 1.3785 1.4589 1.0889 1.399 1.0894 1.3992 1.0894 1.0901 1.45 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 4 4 18 7 7 25 6 4 4 9 8 8 12 11 11 14 2 2 8 9 9 16 9 9 17 10 10 20 10 10 21 12 12 19 13 13 19 5 5 23 16 16 17 14 14 22 15 15 22 20 20 21 1 1 18 7 7 18 3 3 6 4 5 5 5 6 6 6 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 24 24 24 25 25 25 8 18 32 32 25 38 38 24 9 11 11 12 13 13 14 15 15 8 10 10 16 26 26 17 27 27 20 28 28 21 29 29 19 30 30 19 31 31 23 24 24 17 33 33 22 34 34 22 35 35 21 36 36 18 25 25 18 37 37 6 23 23 122.1593 116.9387 122.0041 121.0266 125.7467 115.3067 118.9465 119.2895 114.9799 125.6164 119.3751 119.5052 120.2399 120.2517 121.6592 118.2358 120.0575 118.6066 121.3528 120.0406 119.6231 120.2366 120.1403 119.6634 120.0716 120.2621 119.7746 120.3229 119.9023 119.8933 119.7021 120.4031 120.2441 119.7899 119.9659 120.2057 119.7953 119.9984 118.6425 123.1524 118.2049 120.0096 119.9732 120.0168 120.1324 119.8415 120.0261 119.9875 119.934 120.077 120.1434 119.93 119.9262 119.1977 118.8042 121.9981 122.0354 117.8675 120.0966 116.733 130.5416 112.7254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 8 8 5 5 4 4 32 32 25 38 7 7 38 38 6 6 4 4 11 11 4 4 9 9 8 8 13 13 8 8 12 12 14 14 15 15 11 11 15 15 11 11 14 14 9 9 26 26 9 9 27 27 10 10 28 28 10 10 29 29 12 12 30 30 13 13 31 31 5 5 24 24 5 5 23 23 14 14 34 34 15 15 35 35 1 1 18 18 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 5 5 8 8 18 18 18 18 7 7 25 25 25 25 24 24 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 18 32 9 11 23 24 23 24 24 24 3 23 3 23 18 37 12 13 12 13 2 10 2 10 16 26 16 26 17 27 17 27 2 8 2 8 20 28 20 28 21 29 21 29 19 30 19 30 19 31 19 31 22 34 22 34 22 35 22 35 17 33 17 33 16 33 16 33 1 25 1 25 7 37 7 37 21 36 21 36 20 36 20 36 3 6 3 6 178.3279 -3.6643 178.0966 0.0673 -179.3633 0.4573 2.6082 -177.5712 -0.0718 -179.9653 -179.9748 0.0932 -0.0848 179.9832 0.0257 179.7697 -119.9871 59.3582 58.1745 -122.4802 10.5685 -169.4309 -167.3815 12.6191 179.8619 -0.1012 0.5167 -179.4464 -179.8844 -0.5071 -0.544 178.8332 -136.1449 43.8545 41.3473 -138.6534 178.1876 -1.6408 0.7404 -179.0881 -178.7988 0.7653 -1.2651 178.299 -0.1446 -179.999 179.8185 -0.0359 0.1993 179.9272 -179.1767 0.5511 0.1586 -179.9238 179.9878 -0.0946 0.8885 -179.5594 -178.6725 0.8796 -0.1981 -179.9706 179.656 -0.1165 0.1706 179.943 -179.5566 0.2158 -0.0559 179.8687 -179.8855 0.0392 -179.8323 0.4293 -0.0109 -179.7494 -0.5357 179.6867 179.5469 -0.2307 0.0092 179.7868 -179.5423 0.2353 -0.0692 179.8509 -179.9942 -0.0741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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 38 38 38 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= 15400 NPrTT= 79552 LenC2= 12846 LenP2D= 40518. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 277 RedAO= T EigKep= 9.09D-04 NBF= 277 NBsUse= 277 1.00D-06 EigRej= -1.00D+00 NBFU= 277 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00411 0.00963 0.01149 0.01275 0.01344 0.01462 0.01615 0.01651 0.01711 0.01722 0.01746 0.01792 0.01830 0.02015 0.02026 0.02049 0.02062 0.02080 0.02082 0.02092 0.02099 0.02103 0.02104 0.02109 0.02110 0.02111 0.02112 0.02116 0.02118 0.02120 0.02262 0.02324 0.02749 0.04571 0.09732 0.14248 0.15861 0.15937 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16013 0.16024 0.16315 0.19104 0.21017 0.21945 0.21997 0.22008 0.22023 0.22426 0.23269 0.23425 0.23546 0.23629 0.24589 0.24943 0.24994 0.24999 0.25103 0.25309 0.25891 0.27320 0.30971 0.33141 0.33766 0.33846 0.34526 0.34580 0.34638 0.34800 0.34878 0.34884 0.34886 0.34892 0.34923 0.34937 0.34967 0.36588 0.37698 0.38595 0.39977 0.41547 0.41626 0.41666 0.42436 0.42495 0.45207 0.45310 0.45446 0.45676 0.45848 0.45991 0.46069 0.46146 0.46422 0.50711 0.53439 0.56120 0.58126 0.58614 0.80940 0.95808 1.06337 RFO step: Lambda=-8.16861457D-07. 1 2 3 0.00241481 0.00000363 0.00000000 0.00000145 0.00000081 0.00000081 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 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.65262 2.44280 2.38751 2.57434 2.54497 2.63544 1.98125 2.58779 2.70628 1.93506 2.52111 2.81838 2.82714 2.68657 2.68592 2.82524 2.68817 2.68912 2.66680 2.06955 2.66505 2.06893 2.66543 2.06673 2.66081 2.06896 2.67254 2.07007 2.67458 2.07040 2.64516 2.74584 2.07024 2.67354 2.06958 2.67624 2.06961 2.07059 2.76619 2.05953 2.09936 2.08292 2.05557 2.14355 2.24469 2.01148 2.02700 2.02786 1.99815 2.13556 2.14919 2.10771 2.10034 2.07396 2.14918 2.05018 2.08066 2.07226 2.06659 2.14168 2.10261 2.09348 2.08701 2.10489 2.07576 2.10253 2.09638 2.10054 2.08611 2.10297 2.06772 2.11246 2.09992 2.08756 2.09570 2.09808 2.09000 2.09510 2.12235 2.09613 2.06470 2.08683 2.09795 2.09840 2.09946 2.08842 2.09530 2.09398 2.09333 2.09584 2.09250 2.09491 2.09574 2.12480 2.03836 2.12003 2.15239 2.04048 2.09027 2.09450 2.23202 1.95666 3.05718 -0.13442 3.04659 -0.06995 3.12595 -0.01406 0.03701 -3.10300 -0.00629 3.13999 -3.13875 0.00361 -0.00189 3.14048 0.00197 3.13378 -2.44152 0.64725 0.67481 -2.51961 0.33192 -2.73011 -2.78244 0.43871 3.10024 -0.02682 0.01068 -3.11637 -3.10376 0.03870 -0.01398 3.12848 -2.60175 0.46053 0.45360 -2.76731 3.06261 -0.05984 0.00870 -3.11375 -3.08657 0.04689 -0.02772 3.10575 0.00007 -3.13530 3.12719 -0.00819 0.00651 -3.13382 -3.13595 0.00690 0.01438 -3.12718 3.13699 -0.00457 0.02355 -3.12671 -3.10970 0.02322 -0.00771 3.13823 3.12763 -0.00961 0.00443 -3.14151 -3.13843 -0.00118 -0.00537 3.13612 3.13467 -0.00702 -3.13879 0.01286 0.00433 -3.12720 -0.01873 3.13046 3.12282 -0.01116 -0.00024 3.13375 -3.13315 0.00084 0.00414 -3.13830 -3.13736 0.00338 0.00005 -0.00032 0.00017 0.00006 -0.00018 0.00008 -0.00018 -0.00005 -0.00004 0.00004 0.00014 -0.00007 0.00014 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00006 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00010 -0.00001 0.00001 0.00010 -0.00001 -0.00009 0.00002 0.00004 -0.00005 -0.00005 0.00004 -0.00008 0.00004 0.00002 0.00001 -0.00002 0.00013 -0.00011 -0.00001 -0.00005 -0.00004 0.00009 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00009 -0.00007 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00007 -0.00002 0.00008 0.00001 -0.00002 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00004 -0.00004 -0.00004 -0.00002 -0.00005 0.00006 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -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 -0.00001 -0.00001 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0.00070 3.65319 2.44217 2.38769 2.57454 2.54451 2.63536 1.98056 2.58756 2.70630 1.93520 2.52148 2.81792 2.82810 2.68658 2.68589 2.82531 2.68814 2.68916 2.66672 2.06955 2.66498 2.06895 2.66534 2.06670 2.66079 2.06897 2.67251 2.07007 2.67457 2.07039 2.64484 2.74578 2.07026 2.67353 2.06959 2.67618 2.06961 2.07060 2.76598 2.05952 2.09990 2.08301 2.05626 2.14275 2.24488 2.01193 2.02637 2.02768 1.99851 2.13535 2.14893 2.10772 2.10037 2.07392 2.14975 2.04962 2.08063 2.07217 2.06690 2.14148 2.10263 2.09344 2.08702 2.10493 2.07570 2.10256 2.09631 2.10059 2.08613 2.10305 2.06771 2.11240 2.09990 2.08754 2.09573 2.09805 2.09004 2.09510 2.12232 2.09644 2.06443 2.08685 2.09798 2.09835 2.09956 2.08837 2.09525 2.09390 2.09338 2.09587 2.09249 2.09488 2.09579 2.12444 2.03828 2.12047 2.15250 2.04050 2.09014 2.09417 2.23262 1.95639 3.05782 -0.13397 3.04406 -0.06845 3.12521 -0.01511 0.03641 -3.10391 -0.00602 3.14024 -3.13757 0.00280 -0.00068 3.13968 0.00241 3.13348 -2.44092 0.64802 0.67134 -2.52291 0.33053 -2.73184 -2.77946 0.44135 3.10046 -0.02669 0.01073 -3.11642 -3.10402 0.03855 -0.01407 3.12850 -2.60224 0.46036 0.45297 -2.76761 3.06268 -0.05971 0.00892 -3.11346 -3.08669 0.04674 -0.02792 3.10551 0.00006 -3.13531 3.12726 -0.00811 0.00662 -3.13367 -3.13596 0.00692 0.01429 -3.12719 3.13684 -0.00465 0.02361 -3.12668 -3.10961 0.02329 -0.00768 3.13807 3.12766 -0.00978 0.00435 -3.14140 -3.13854 -0.00110 -0.00583 3.13568 3.13452 -0.00716 -3.13898 0.01342 0.00384 -3.12694 -0.01880 3.13030 3.12269 -0.01140 -0.00016 3.13393 -3.13304 0.00104 0.00266 -3.13759 -3.13885 0.00409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000047 0.009831 0.002414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.214922e-06 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 R38 R39 R40 1 2 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 24 23 11 25 5 8 18 32 7 25 38 24 9 11 12 13 11 14 15 16 26 17 27 20 28 21 29 19 30 19 31 23 24 33 22 34 22 35 36 25 37 1.9329 1.2927 1.2634 1.3623 1.3467 1.3946 1.0484 1.3694 1.4321 1.024 1.3341 1.4914 1.4961 1.4217 1.4213 1.4951 1.4225 1.423 1.4112 1.0952 1.4103 1.0948 1.4105 1.0937 1.408 1.0948 1.4142 1.0954 1.4153 1.0956 1.3998 1.453 1.0955 1.4148 1.0952 1.4162 1.0952 1.0957 1.4638 1.0899 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 4 4 18 7 7 25 6 4 4 9 8 8 12 11 11 14 2 2 8 9 9 16 9 9 17 10 10 20 10 10 21 12 12 19 13 13 19 5 5 23 16 16 17 14 14 22 15 15 22 20 20 21 1 1 18 7 7 18 3 3 6 4 5 5 5 6 6 6 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 24 24 24 25 25 25 8 18 32 32 25 38 38 24 9 11 11 12 13 13 14 15 15 8 10 10 16 26 26 17 27 27 20 28 28 21 29 29 19 30 30 19 31 31 23 24 24 17 33 33 22 34 34 22 35 35 21 36 36 18 25 25 18 37 37 6 23 23 120.2843 119.3425 117.7754 122.8163 128.6115 115.2492 116.1387 116.1881 114.4855 122.3587 123.1393 120.7626 120.3408 118.8289 123.139 117.4667 119.2129 118.7316 118.4068 122.7095 120.4707 119.9473 119.5768 120.6013 118.9323 120.4663 120.1136 120.3519 119.5255 120.4915 118.4716 121.0352 120.3163 119.6081 120.0746 120.2112 119.7485 120.0403 121.6018 120.0993 118.2988 119.5664 120.2035 120.2296 120.2903 119.6575 120.0521 119.9762 119.9388 120.083 119.8917 120.0297 120.0771 121.742 116.7895 121.4685 123.3231 116.9106 119.7639 120.0063 127.8854 112.1083 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 8 8 5 5 4 4 32 32 25 38 7 7 38 38 6 6 4 4 11 11 4 4 9 9 8 8 13 13 8 8 12 12 14 14 15 15 11 11 15 15 11 11 14 14 9 9 26 26 9 9 27 27 10 10 28 28 10 10 29 29 12 12 30 30 13 13 31 31 5 5 24 24 5 5 23 23 14 14 34 34 15 15 35 35 1 1 18 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 5 5 8 8 18 18 18 18 7 7 25 25 25 25 24 24 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 18 32 9 11 23 24 23 24 24 24 3 23 3 23 18 37 12 13 12 13 2 10 2 10 16 26 16 26 17 27 17 27 2 8 2 8 20 28 20 28 21 29 21 29 19 30 19 30 19 31 19 31 22 34 22 34 22 35 22 35 17 33 17 33 16 33 16 33 1 25 1 25 7 37 7 37 21 36 21 36 20 36 20 36 3 6 3 175.1638 -7.7017 174.557 -4.0078 179.1039 -0.8055 2.1208 -177.7886 -0.3604 179.9084 -179.8373 0.2071 -0.1081 179.9362 0.1131 179.5523 -139.8885 37.0848 38.6636 -144.363 19.0178 -156.4235 -159.4223 25.1364 177.6305 -1.5367 0.6121 -178.5551 -177.8321 2.2171 -0.8008 179.2485 -149.0691 26.3863 25.9892 -158.5554 175.4748 -3.4286 0.4987 -178.4047 -176.8477 2.6866 -1.5881 177.9462 0.0042 -179.6393 179.1745 -0.469 0.3731 -179.5546 -179.6769 0.3954 0.824 -179.1741 179.7364 -0.2617 1.3495 -179.1473 -178.1727 1.3305 -0.4417 179.8074 179.2002 -0.5507 0.254 -179.9952 -179.8186 -0.0678 -0.3078 179.6867 179.6032 -0.4023 -179.8393 0.7367 0.2483 -179.1756 -1.0734 179.3622 178.9247 -0.6397 -0.0136 179.5505 -179.5161 0.048 0.2372 -179.8114 -179.7575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 384.12219999999974 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5.968768 3.920603 2.173157 5.633793 7.619310 3.439516 1.095608 6.814522 2.180833 6.529404 8.294678 7.817296 8.208198 6.222555 9.029226 5.015633 2.509051 4.668658 8.257022 4.347797 0.000000 2.739407 1.745832 5.107586 2.070310 1.048432 4.805612 4.591899 2.544756 4.009669 3.840915 2.432608 4.930398 4.824023 4.837330 4.529427 6.281560 6.198637 2.151506 6.827229 6.129587 5.894179 6.581644 2.714449 3.437230 4.171678 4.815907 4.603026 4.835532 4.236026 7.068770 6.939331 0.000000 10.582781 7.592711 11.933862 6.094831 7.447953 10.244908 9.018744 5.432300 3.941536 6.349362 6.392885 3.443475 3.442709 5.703027 7.438663 2.181546 2.182795 8.303580 1.095525 6.294012 7.886632 7.372086 9.680766 7.976170 10.684247 4.342822 4.351160 5.046738 8.109473 2.514348 2.515357 7.917517 0.000000 9.328671 5.759581 11.694415 6.385490 7.153418 10.908240 10.160934 5.201639 4.879596 3.445280 4.732668 4.705105 5.399046 2.172001 3.919872 5.068194 5.714736 8.393190 5.561786 1.095176 3.443419 2.180107 9.362405 8.907545 10.684300 4.745792 5.900670 2.491368 5.014091 5.359108 6.405059 6.959383 6.161394 0.000000 8.342416 4.863251 11.385599 7.154609 7.332632 11.353660 11.002619 6.003173 6.430605 3.449081 4.666667 6.010369 7.645779 3.927281 2.172841 6.908569 8.367180 8.668905 8.043196 3.443460 1.095189 2.181740 9.193890 9.724648 10.643951 5.237780 8.176465 5.020841 2.519205 6.919328 9.350485 6.590320 8.829970 4.349509 0.000000 9.744171 6.092489 12.529834 7.663161 8.159220 12.144100 11.588772 6.412884 6.411774 3.933546 5.425330 5.975614 7.308254 3.441948 3.438366 6.512060 7.749374 9.491259 7.386996 2.180308 2.182108 1.095710 10.242447 10.298513 11.656519 5.545353 7.872312 4.339298 4.353173 6.519580 8.589600 7.659490 8.001856 2.511595 2.514309 0.000000 5.128910 5.128838 5.198386 2.461515 2.706073 3.279662 2.069736 3.721112 4.209014 6.236811 4.938099 5.483320 3.875128 6.564980 7.427401 6.293037 4.958136 2.207124 6.078981 7.951946 8.676881 8.909630 3.436422 1.089858 3.942671 6.040944 3.116644 5.920830 7.480923 7.305677 5.168936 3.753095 6.978069 8.404276 9.593760 9.965850 0.000000 4.993483 7.565386 2.521110 5.897658 5.153513 1.023988 2.029800 7.229311 8.114475 9.381017 7.978997 9.356226 7.936878 9.965959 10.294292 10.299177 9.031916 3.760548 10.161107 11.319466 11.613610 12.085020 3.332059 3.200677 2.095601 9.703666 7.103568 9.485866 10.053286 11.267818 9.137600 5.821186 11.045004 11.870239 12.366693 13.144815 4.087830 0.000000 0.2812439 0.1001508 0.0770576 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= 263 263 263 263 264 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 15400 NPrTT= 79552 LenC2= 12807 LenP2D= 40223. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 277 RedAO= T EigKep= 8.88D-04 NBF= 277 NBsUse= 277 1.00D-06 EigRej= -1.00D+00 NBFU= 277 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= 263 263 263 263 263 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1074.72440941284 -1074.08360479738 0.640804615453 -1074.73513404950 -0.651529252117 -1075.05788280958 -0.322748760078 -1075.08133993783 -0.023457128254 -1075.10746051434 -0.026120576509 -1075.10949318196 -0.002032667619 -1075.10964740784 -0.000154225878 -1075.10977199374 -0.000124585907 -1075.10981427332 -0.000042279572 -1075.10984330662 -0.000029033306 -1075.10985174453 -0.000008437908 -1075.10985352735 -0.000001782818 -1075.10985373436 -0.000000207011 -1075.10985375613 -0.000000021776 -1075.10985375873 -0.000000002596 -1075.10985375906 -0.000000000333 -1075.10985375908 -0.000000000021 -1075.10985376 18 1.062296280504e+03 -6.386020742664e+03 2.305580479589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 252137 IEndB= 252137 NGot= 402653184 MDV= 402494694 LenX= 402494694 LenY= 402417524 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. 2.74083331e+00 -1.29966852e-01 -5.82374442e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010070299 0.028755614 0.004720951 -0.066116271 0.048708959 0.028953437 -0.072746668 0.034550724 0.013370930 -0.011264123 -0.009512162 -0.000159900 -0.007399797 -0.002655875 0.000571973 0.000987492 0.012282318 0.001283964 0.007012333 -0.025840703 -0.003807455 0.022860417 0.009408992 -0.004819745 -0.009166265 0.004341719 0.001748672 -0.005459427 -0.003461890 0.003118826 0.046431786 -0.048755260 -0.021201020 0.001638514 0.003124497 0.002962747 -0.004191216 -0.003232903 -0.002850131 -0.000032232 -0.006937027 -0.007290751 -0.004612281 0.005006292 0.006856734 0.007944813 0.000515009 0.008016634 -0.000420383 -0.006712897 -0.009232409 0.013030530 -0.001927305 -0.002440332 0.009180683 -0.005858260 -0.001291749 0.003373951 -0.002880329 -0.009378560 0.002157632 0.007441021 0.007167552 0.010225853 0.005247678 -0.002729037 -0.007392394 -0.013137351 -0.000354228 0.018515578 0.011071119 -0.001099192 0.047302398 -0.040563395 -0.010799009 -0.000581286 0.002687585 0.003377178 -0.003549055 0.000677462 -0.002063333 -0.000296285 -0.001068234 -0.001065749 -0.001838506 -0.000041087 0.001545158 0.003117687 -0.000100261 0.002823361 0.000473410 -0.002635665 -0.003497475 0.004202504 -0.011185205 -0.001648131 0.003800526 -0.002561074 -0.000715922 0.001728224 -0.000863380 -0.003468929 0.001556920 0.002842082 0.002450188 0.003348016 0.001667757 -0.000862379 -0.006275708 0.003230263 0.001186872 0.002522927 0.008371173 0.000620260 0.072746668 0.015789634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.13431230198 -1075.13433137936 -0.000019077385 -1075.13431120354 0.000020175825 -1075.13433280754 -0.000021603998 -1075.13433396209 -0.000001154553 -1075.13433398310 -0.000000021007 -1075.13433398785 -0.000000004756 -1075.13433398841 -0.000000000563 -1075.13433398854 -0.000000000121 -1075.13433398848 0.000000000059 -1075.13433399 10 1.061156271384e+03 -6.339546036930e+03 2.282972829641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 252137 IEndB= 252137 NGot= 402653184 MDV= 402494694 LenX= 402494694 LenY= 402417524 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -18.780643 -18.745642 -14.090780 -14.086788 -14.073607 -14.072812 -10.023523 -10.013709 -9.999310 -9.983240 -9.972542 -9.962295 -9.940294 -9.937311 -9.931984 -9.931939 -9.927996 -9.927813 -9.927446 -9.922695 -9.921875 -9.921217 -9.921143 -9.920382 -0.990058 -0.984275 -0.958650 -0.939842 -0.836387 -0.801586 -0.795120 -0.784723 -0.774316 -0.731390 -0.712846 -0.698300 -0.694552 -0.689575 -0.644057 -0.625926 -0.610392 -0.588106 -0.568574 -0.561060 -0.557101 -0.542325 -0.521549 -0.509317 -0.500388 -0.486663 -0.478499 -0.449851 -0.437334 -0.433310 -0.426560 -0.418906 -0.414246 -0.405879 -0.404009 -0.403460 -0.394660 -0.387982 -0.385523 -0.381148 -0.371285 -0.365844 -0.349028 -0.341692 -0.337965 -0.332619 -0.324467 -0.319993 -0.318343 -0.314350 -0.286887 -0.277465 -0.273676 -0.266112 -0.255011 -0.251218 -0.247923 -0.239548 -0.225096 -0.223712 -0.216129 -0.206713 -0.138224 -0.099833 -0.082092 -0.061099 -0.056976 -0.050447 -0.046021 -0.041286 0.007171 0.051690 0.053205 0.056474 0.060440 0.067887 0.074195 0.078351 0.083520 0.090917 0.096589 0.107138 0.114149 0.118484 0.121797 0.127810 0.128736 0.130723 0.134374 0.138073 0.149070 0.155789 0.165215 0.169540 0.172785 0.183006 0.193316 0.198426 0.202559 0.206016 0.212033 0.218316 0.224301 0.237523 0.242685 0.251294 0.254672 0.260927 0.264738 0.269355 0.275764 0.279879 0.284661 0.292298 0.302751 0.304806 0.308693 0.315059 0.316592 0.323124 0.334880 0.337046 0.340607 0.344074 0.346320 0.346444 0.351311 0.357559 0.361905 0.363876 0.370657 0.374925 0.377414 0.380118 0.386528 0.388834 0.392628 0.400714 0.408280 0.414242 0.415105 0.420569 0.426139 0.429123 0.435078 0.437738 0.441419 0.446265 0.452955 0.454597 0.467828 0.471822 0.478688 0.482797 0.487449 0.490783 0.502046 0.507417 0.518128 0.535459 0.538846 0.561359 0.567129 0.578214 0.590146 0.601347 0.603229 0.606496 0.612909 0.619886 0.627900 0.633985 0.640620 0.645624 0.660578 0.673491 0.683918 0.694623 0.704065 0.714380 0.730104 0.763459 0.774748 0.778627 0.792781 0.807646 0.817389 0.834871 0.847314 0.851143 0.877410 0.894627 0.895993 0.906344 0.913590 0.927464 0.941857 0.950121 0.962946 0.982273 0.989590 0.994027 1.011613 1.021722 1.045981 1.055752 1.062952 1.082785 1.102307 1.113925 1.123486 1.139659 1.159275 1.184335 1.205834 1.242066 1.254066 1.262928 1.295793 1.325884 1.362729 1.413035 1.437163 1.476314 1.494606 1.527775 1.680294 1.729739 8.126131 22.252120 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2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.21609 0.79572 1.39493 0.95781 1.29963 0.50351 0.19575 0.48661 0.02734 0.01182 0.01947 1.13251 0.85919 0.96532 0.90515 1.09126 1.27183 1.00669 0.29764 0.42467 0.34548 1.13254 0.85914 0.97512 0.86579 1.06957 1.23598 1.06566 0.24591 0.42022 0.38084 1.15988 0.83006 0.89582 0.81902 0.87402 1.12941 0.86230 -0.03277 0.24727 0.26084 1.15918 0.83098 0.83367 0.76150 0.92426 1.04284 1.11894 0.10943 0.22346 0.39593 1.15929 0.83101 0.84159 0.73779 0.95862 0.98885 1.11736 0.17106 0.21400 0.40542 1.16001 0.83005 0.91276 0.77515 0.86307 1.10598 0.86850 -0.07805 0.24091 0.25724 1.17430 0.81393 0.75386 0.45021 0.87170 0.89170 0.82756 -0.03590 0.06448 0.24174 1.17435 0.81384 0.75151 0.46085 0.89315 0.86258 0.84827 -0.13432 0.00266 0.00284 1.17435 0.81385 0.75295 0.46075 0.85313 0.88443 0.87016 0.00907 -0.04638 -0.07767 1.17459 0.81368 0.78487 0.41334 0.84634 0.90291 0.72772 0.04075 0.05650 0.16129 1.17439 0.81396 0.75261 0.55765 0.89212 0.87630 0.84103 0.05391 0.18202 0.22451 1.17439 0.81400 0.75278 0.55723 0.92587 0.84962 0.83378 0.16504 0.11245 0.19585 1.17441 0.81393 0.75613 0.56701 0.83185 0.90641 0.86445 0.12709 0.16916 0.13121 1.17440 0.81400 0.75566 0.55996 0.85502 0.86600 0.88212 0.13749 0.08636 0.22195 1.17441 0.81414 0.75567 0.52215 0.91550 0.85385 0.83609 0.14544 0.05970 0.14590 1.17441 0.81413 0.75466 0.53190 0.89541 0.86895 0.84029 -0.01206 0.18018 0.18352 1.17437 0.81408 0.77128 0.24859 0.86601 0.90110 0.81835 -0.10532 -0.17020 0.12630 1.17443 0.81415 0.75605 0.54118 0.91230 0.86173 0.82477 0.10425 0.14002 0.11133 1.17441 0.81413 0.75567 0.52374 0.84835 0.87624 0.88293 0.15197 0.02578 0.17593 1.17441 0.81413 0.75435 0.53950 0.84482 0.89869 0.86383 0.09689 0.17201 0.07720 1.17445 0.81412 0.75900 0.54363 0.85193 0.88323 0.85606 0.17686 0.09644 0.07321 1.17442 0.81400 0.73111 0.77373 0.91961 0.78390 0.85348 0.13171 0.03394 0.26242 1.17430 0.81417 0.76284 0.52813 0.92159 0.87658 0.82331 0.08865 0.18658 0.22355 1.17448 0.81410 0.79022 0.17081 0.90227 0.82157 0.78421 0.07355 0.04320 0.14362 0.51584 0.23370 0.51381 0.23396 0.51457 0.22100 0.51100 0.21513 0.51547 0.25274 0.51548 0.25328 0.45151 0.17202 0.51533 0.25147 0.51494 0.24897 0.51498 0.24880 0.51501 0.24866 0.50663 0.19105 0.48565 0.15414 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 36 37 38 Br O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.091317 -0.299729 -0.250763 -0.045860 -0.400195 -0.425014 0.064393 -0.053590 0.324278 0.305362 0.078000 -0.368495 -0.380996 -0.341641 -0.352971 -0.222859 -0.231395 0.555445 -0.240213 -0.229143 -0.235829 -0.228919 -0.478303 -0.399697 0.281962 0.250454 0.252223 0.264436 0.273875 0.231782 0.231244 0.376468 0.233196 0.236091 0.236218 0.236328 0.302324 0.360215 0.00000 2.98613944e+00 -1.30191027e-01 -8.66132525e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5900 -0.3309 -2.2015 7.9098 -168.3388 -141.7925 -150.8633 12.6579 4.5905 3.0808 -14.6740 11.8724 2.8016 12.6579 4.5905 3.0808 472.5355 11.3075 -38.8333 99.7759 -53.7489 -81.3937 77.5069 -9.0199 -15.2092 2.2824 -12402.9696 -4041.4597 -846.7829 -276.9036 1179.3723 -601.0320 2.1333 798.4960 -107.6684 -2071.2975 -1991.9504 -822.0450 -85.9168 174.0042 -237.6965 0 -1075.134334 6.35E-9 8.813E-5 -10.909751,8.8268324,2.0829186,9.4108696,3.412961,2.2905111 C01 [X(C18H13Br1N4O2)] 2.9861394 -0.130191 -0.8661325 @ 0.000014624 0.000047149 0.000019661 0.000251874 -0.000160545 -0.000129021 -0.000173749 -0.000004851 0.000060339 0.000205986 0.000136423 0.000029618 0.000076114 0.000158804 0.000082518 0.000105482 -0.000000835 0.000009635 -0.000152042 -0.000078266 -0.000004958 -0.000094421 -0.000278865 -0.000240570 -0.000075860 0.000046393 0.000130654 0.000022287 -0.000071439 -0.000051076 -0.000260500 0.000318772 0.000211313 0.000042409 -0.000039570 -0.000017049 0.000018403 -0.000031386 -0.000000853 0.000026588 0.000036892 -0.000011766 0.000002029 0.000001714 0.000010945 -0.000013877 0.000012894 -0.000013266 -0.000002299 0.000008577 -0.000003287 -0.000025455 0.000089341 0.000067873 -0.000019081 0.000009211 0.000007706 -0.000021081 0.000003562 0.000037771 0.000000824 -0.000004163 -0.000000140 -0.000016382 0.000002615 0.000009637 -0.000063093 -0.000246625 -0.000046594 0.000046754 0.000093155 -0.000009321 0.000233772 0.000085292 -0.000090109 -0.000005724 -0.000004901 -0.000009536 0.000008172 0.000011372 0.000000962 0.000007439 0.000017733 0.000002095 0.000001105 -0.000001725 -0.000001143 -0.000007712 -0.000005775 -0.000005953 0.000002858 0.000009567 -0.000001388 -0.000058055 -0.000161325 -0.000062757 -0.000004078 0.000003124 -0.000010463 -0.000005944 0.000004951 0.000001469 0.000000268 -0.000007559 0.000000699 0.000001754 -0.000009174 0.000004080 -0.000010670 -0.000007442 0.000010075 -0.000058723 0.000016903 0.000012204 384.12219999999974 AuxInfo=1/0/N:19,22,16,17,20,21,12,13,14,15,24,9,10,18,23,8,11,25,1,7,5,4,6,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2,24.1,25.1/rA:38BrO1O1N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s4;s8;;s2s8s10;s9;s9;s10;s10;s12;s13;s5;s16s17;s14;s15;s20s21;s1s18;s7s18;s3s6s23;s12;s13;s14;s15;s16;s17;s5;s19;s20;s21;s22;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000250060 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H13BrN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.12219999999974 0 1 AuxInfo=1/0/N:19,22,16,17,20,21,12,13,14,15,24,9,10,18,23,8,11,25,1,7,5,4,6,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2,24.1,25.1/rA:38BrO1O1N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s4;s8;;s2s8s10;s9;s9;s10;s10;s12;s13;s5;s16s17;s14;s15;s20s21;s1s18;s7s18;s3s6s23;s12;s13;s14;s15;s16;s17;s5;s19;s20;s21;s22;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4297.inp" -scrdir="/scratch/" chk=000250060-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250060 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 79 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000379 0.000098 0.074255 0.020963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.483417e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1920.2826010222 277 647 277 86 86 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 38 38 38 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 0 0 0 384.12219999999974 AuxInfo=1/0/N:19,22,16,17,20,21,12,13,14,15,24,9,10,18,23,8,11,25,1,7,5,4,6,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2,24.1,25.1/rA:38BrO1O1N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s4;s8;;s2s8s10;s9;s9;s10;s10;s12;s13;s5;s16s17;s14;s15;s20s21;s1s18;s7s18;s3s6s23;s12;s13;s14;s15;s16;s17;s5;s19;s20;s21;s22;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.956348 0.000000 3.194943 6.734829 0.000000 4.537249 2.862948 6.061781 0.000000 3.180299 2.571222 4.885459 1.362283 0.000000 4.192342 6.548776 2.335981 4.908631 4.130148 0.000000 4.784633 6.265884 3.633313 4.125458 3.703209 1.369400 0.000000 5.271556 2.401767 7.228878 1.346740 2.349449 6.231913 5.467673 0.000000 6.718141 3.754487 8.448885 2.388093 3.665716 7.168066 6.196309 1.491422 0.000000 6.248520 2.396873 8.876553 3.827403 4.283807 8.364084 7.809908 2.625011 3.166627 0.000000 5.013721 1.292674 7.513857 2.491707 2.837072 6.956995 6.428468 1.496056 2.627179 1.495054 0.000000 7.649720 4.286975 9.593492 3.604871 4.772763 8.404446 7.456567 2.532685 1.421672 3.257303 3.145117 0.000000 7.388195 4.913664 8.663433 2.875341 4.222877 7.074062 5.933558 2.527076 1.421327 4.353466 3.838748 2.447454 0.000000 7.307752 3.657018 9.712070 4.354928 5.063464 8.974580 8.280914 3.132163 3.153851 1.422519 2.565933 3.229744 4.020847 0.000000 6.588828 2.821148 9.492601 4.984051 5.201439 9.274567 8.862934 3.859817 4.463553 1.423023 2.494539 4.296782 5.725400 2.454480 0.000000 8.995211 5.695776 10.766043 4.765558 6.023767 9.394338 8.331438 3.827200 2.459150 4.464328 4.530266 1.411209 2.822829 4.121994 5.442749 0.000000 8.774266 6.180366 9.947828 4.241925 5.599069 8.228070 7.004279 3.823637 2.459650 5.315046 5.035537 2.825001 1.410285 4.764546 6.626360 2.445113 0.000000 2.922694 3.865063 3.691026 2.379649 1.394612 2.736737 2.453786 3.615607 4.762331 5.654549 4.226459 5.948316 5.024811 6.362144 6.561794 7.099194 6.347045 0.000000 9.501921 6.513690 10.933411 5.028423 6.376948 9.323708 8.140499 4.336813 2.846015 5.365469 5.321086 2.450809 2.449652 4.810899 6.510441 1.414249 1.415325 7.277484 0.000000 8.474926 4.801401 10.987951 5.764903 6.431765 10.332202 9.659178 4.534149 4.426728 2.454863 3.845635 4.237094 5.199824 1.410485 2.824801 4.858223 5.713979 7.729335 5.563448 0.000000 7.872294 4.204946 10.801703 6.252958 6.543620 10.597725 10.164436 5.061811 5.430837 2.457834 3.799756 5.085311 6.600289 2.832092 1.408042 6.004911 7.329232 7.897812 7.071694 2.450363 0.000000 8.731928 5.026296 11.492652 6.583281 7.072943 11.079929 10.524569 5.337033 5.418054 2.837841 4.329864 5.062094 6.381042 2.450318 2.445583 5.749910 6.935919 8.413134 6.656188 1.414774 1.416208 0.000000 1.932882 4.416565 2.451593 3.671289 2.439292 2.402408 2.851965 4.787442 6.053263 6.490200 5.093840 7.178277 6.402012 7.327844 7.197945 8.391156 7.738849 1.399761 8.644359 8.637843 8.533662 9.181257 0.000000 4.264826 5.036326 4.109748 2.791792 2.467543 2.295134 1.334113 4.134850 4.917735 6.497812 5.116885 6.180777 4.787126 6.985567 7.572181 7.124953 5.959045 1.453037 7.037631 8.374767 8.871299 9.228508 2.449301 0.000000 2.903312 5.880267 1.263415 4.877467 3.783510 1.432101 2.524637 6.095981 7.256020 7.920373 6.524373 8.430416 7.420362 8.692721 8.656115 9.567345 8.692203 2.498261 9.691538 10.009142 9.983199 10.600690 1.463804 2.852933 0.000000 7.465527 3.881597 9.679868 3.922285 4.878322 8.722891 7.901839 2.751554 2.185177 2.858079 2.874778 1.095160 3.443210 3.176724 3.606378 2.171766 3.920034 6.149428 3.439284 4.086904 4.415759 4.622404 7.254832 6.599767 8.583300 0.000000 6.965777 5.012815 7.959271 2.626114 3.857705 6.277153 5.113275 2.724635 2.173578 4.777258 4.089132 3.436141 1.094829 4.486676 6.183555 3.917612 2.180204 4.437461 3.444443 5.715746 7.122003 6.925980 5.809003 4.040859 6.713991 4.344304 0.000000 7.379190 4.007664 9.490412 3.944979 4.834530 8.524203 7.716731 2.840447 2.602291 2.189050 2.810161 2.977747 3.154773 1.093664 3.450209 3.745973 3.885769 6.032822 4.143259 2.169329 3.925659 3.437274 7.119185 6.452568 8.404403 3.295506 3.558957 0.000000 6.025689 2.500235 9.052950 5.064265 5.051290 9.040383 8.754128 4.104191 4.923879 2.170055 2.660098 4.791799 6.256634 3.438269 1.094845 6.025766 7.243161 6.364752 7.149478 3.919177 2.184225 3.445067 6.843833 7.500683 8.301370 3.989768 6.667165 4.345412 0.000000 9.763280 6.317301 11.658609 5.706314 6.904804 10.356935 9.321396 4.702924 3.448078 4.960346 5.199670 2.172333 3.918215 4.651607 5.717446 1.095436 3.439726 8.023220 2.180090 5.159656 6.120717 5.868410 9.275024 8.110972 10.481734 2.492997 5.012963 4.466192 6.282991 0.000000 9.401506 7.081501 10.289304 4.919418 6.239550 8.414354 7.125359 4.698652 3.449290 6.274345 5.968767 3.920602 2.173157 5.633792 7.619309 3.439515 1.095607 6.814522 2.180832 6.529403 8.294678 7.817296 8.208198 6.222555 9.029225 5.015633 2.509051 4.668658 8.257022 4.347796 0.000000 2.739407 1.745831 5.107587 2.070310 1.048433 4.805612 4.591899 2.544756 4.009668 3.840914 2.432607 4.930398 4.824022 4.837330 4.529427 6.281560 6.198638 2.151506 6.827229 6.129587 5.894179 6.581644 2.714450 3.437230 4.171677 4.815907 4.603026 4.835532 4.236026 7.068770 6.939331 0.000000 10.582781 7.592711 11.933862 6.094831 7.447953 10.244907 9.018743 5.432299 3.941536 6.349362 6.392885 3.443475 3.442709 5.703026 7.438663 2.181547 2.182795 8.303579 1.095525 6.294012 7.886632 7.372086 9.680766 7.976170 10.684247 4.342822 4.351159 5.046738 8.109473 2.514348 2.515357 7.917517 0.000000 9.328671 5.759582 11.694416 6.385491 7.153419 10.908240 10.160934 5.201638 4.879596 3.445280 4.732669 4.705106 5.399046 2.172001 3.919872 5.068195 5.714737 8.393190 5.561787 1.095177 3.443419 2.180106 9.362406 8.907546 10.684299 4.745792 5.900670 2.491368 5.014091 5.359108 6.405058 6.959383 6.161394 0.000000 8.342417 4.863251 11.385599 7.154609 7.332632 11.353660 11.002619 6.003173 6.430606 3.449081 4.666668 6.010369 7.645778 3.927281 2.172841 6.908569 8.367180 8.668904 8.043197 3.443460 1.095189 2.181741 9.193890 9.724648 10.643951 5.237780 8.176465 5.020841 2.519205 6.919328 9.350484 6.590319 8.829970 4.349509 0.000000 9.744172 6.092489 12.529834 7.663161 8.159220 12.144100 11.588772 6.412883 6.411774 3.933546 5.425330 5.975614 7.308253 3.441948 3.438366 6.512059 7.749374 9.491258 7.386996 2.180307 2.182108 1.095710 10.242447 10.298512 11.656518 5.545353 7.872311 4.339298 4.353174 6.519579 8.589598 7.659489 8.001855 2.511594 2.514309 0.000000 5.128911 5.128838 5.198386 2.461515 2.706073 3.279662 2.069736 3.721113 4.209014 6.236811 4.938099 5.483320 3.875127 6.564980 7.427401 6.293037 4.958136 2.207125 6.078980 7.951946 8.676881 8.909630 3.436423 1.089859 3.942671 6.040944 3.116644 5.920830 7.480923 7.305676 5.168935 3.753095 6.978069 8.404276 9.593760 9.965850 0.000000 4.993484 7.565386 2.521110 5.897658 5.153513 1.023988 2.029800 7.229312 8.114475 9.381017 7.978997 9.356226 7.936878 9.965960 10.294292 10.299178 9.031916 3.760549 10.161107 11.319466 11.613611 12.085020 3.332059 3.200677 2.095601 9.703666 7.103569 9.485867 10.053286 11.267818 9.137601 5.821187 11.045004 11.870240 12.366694 13.144816 4.087831 0.000000 C18H13BrN4O2 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 0 0 0 384.12219999999974 AuxInfo=1/0/N:19,22,16,17,20,21,12,13,14,15,24,9,10,18,23,8,11,25,1,7,5,4,6,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2,24.1,25.1/rA:38BrO1O1N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s4;s8;;s2s8s10;s9;s9;s10;s10;s12;s13;s5;s16s17;s14;s15;s20s21;s1s18;s7s18;s3s6s23;s12;s13;s14;s15;s16;s17;s5;s19;s20;s21;s22;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2812439 0.1001508 0.0770576 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= 15400 NPrTT= 79552 LenC2= 12807 LenP2D= 40223. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 277 RedAO= T EigKep= 8.88D-04 NBF= 277 NBsUse= 277 1.00D-06 EigRej= -1.00D+00 NBFU= 277 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= 263 263 263 263 263 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1074.75261872878 -1073.91735554840 0.835263180375 -1074.70968299037 -0.792327441964 -1075.00529146463 -0.295608474267 -1075.08154334808 -0.076251883444 -1075.12319761802 -0.041654269945 -1075.13264200117 -0.009444383149 -1075.13379803385 -0.001156032677 -1075.13420573618 -0.000407702332 -1075.13426524782 -0.000059511641 -1075.13427052229 -0.000005274469 -1075.13427144098 -0.000000918689 -1075.13427177993 -0.000000338950 -1075.13427186410 -0.000000084170 -1075.13427186962 -0.000000005522 -1075.13427187041 -0.000000000786 -1075.13427187048 -0.000000000068 -1075.13427187047 0.000000000001 -1075.13427187 18 1.061156566320e+03 -6.339546560867e+03 2.282973121655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=752254682. IVT= 252589 IEndB= 252589 NGot= 939524096 MDV= 198011752 LenX= 198011752 LenY= 197934582 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= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523435 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=752013688. 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= 38503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 2.06D+03 3.55D+01. AX will form 117 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 3.91D+02 3.81D+00. 114 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.86D+00 1.71D-01. 114 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 2.64D-03 5.13D-03. 100 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 7.83D-07 6.54D-05. 24 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 5.75D-11 8.54D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 8.68D-15 8.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 586 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 474.817 -6.845 293.424 -3.770 26.776 131.585 961.541 14.782 600.013 -11.129 99.572 250.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4471.400S 2018-02-10T22:51:11.000+01:00 -18.78065 -18.74564 -14.09077 -14.08680 -14.07361 -14.07281 -10.02353 -10.01372 -9.99930 -9.98323 -9.97254 -9.96229 -9.94029 -9.93731 -9.93198 -9.93193 -9.92799 -9.92780 -9.92744 -9.92270 -9.92187 -9.92122 -9.92114 -9.92038 -0.99006 -0.98428 -0.95865 -0.93984 -0.83638 -0.80157 -0.79511 -0.78472 -0.77431 -0.73138 -0.71285 -0.69830 -0.69455 -0.68957 -0.64406 -0.62593 -0.61039 -0.58810 -0.56857 -0.56106 -0.55710 -0.54232 -0.52155 -0.50931 -0.50037 -0.48665 -0.47850 -0.44985 -0.43733 -0.43331 -0.42656 -0.41891 -0.41424 -0.40588 -0.40401 -0.40346 -0.39467 -0.38798 -0.38551 -0.38115 -0.37129 -0.36584 -0.34903 -0.34169 -0.33796 -0.33262 -0.32447 -0.31999 -0.31834 -0.31435 -0.28689 -0.27746 -0.27367 -0.26610 -0.25501 -0.25122 -0.24792 -0.23955 -0.22510 -0.22371 -0.21613 -0.20671 -0.13822 -0.09983 -0.08209 -0.06110 -0.05697 -0.05045 -0.04602 -0.04128 0.00717 0.05165 0.05308 0.05648 0.06044 0.06786 0.07420 0.07836 0.08353 0.09092 0.09660 0.10713 0.11416 0.11848 0.12179 0.12781 0.12874 0.13071 0.13438 0.13807 0.14907 0.15580 0.16522 0.16954 0.17277 0.18301 0.19334 0.19844 0.20253 0.20602 0.21205 0.21831 0.22430 0.23754 0.24268 0.25130 0.25466 0.26096 0.26472 0.26933 0.27574 0.27990 0.28466 0.29228 0.30277 0.30481 0.30868 0.31502 0.31658 0.32314 0.33486 0.33704 0.34060 0.34408 0.34638 0.34647 0.35130 0.35757 0.36195 0.36386 0.37065 0.37493 0.37742 0.38011 0.38651 0.38883 0.39263 0.40074 0.40829 0.41424 0.41511 0.42057 0.42616 0.42912 0.43508 0.43772 0.44141 0.44625 0.45295 0.45461 0.46782 0.47183 0.47870 0.48287 0.48744 0.49077 0.50204 0.50744 0.51815 0.53547 0.53883 0.56137 0.56713 0.57821 0.59017 0.60133 0.60322 0.60650 0.61291 0.61987 0.62791 0.63399 0.64062 0.64562 0.66063 0.67349 0.68392 0.69460 0.70404 0.71437 0.73011 0.76342 0.77474 0.77863 0.79274 0.80764 0.81735 0.83487 0.84733 0.85114 0.87743 0.89463 0.89601 0.90634 0.91361 0.92746 0.94186 0.95015 0.96295 0.98226 0.98957 0.99408 1.01162 1.02171 1.04604 1.05575 1.06296 1.08276 1.10232 1.11393 1.12351 1.13967 1.15928 1.18432 1.20587 1.24207 1.25408 1.26293 1.29577 1.32587 1.36274 1.41301 1.43718 1.47630 1.49461 1.52781 1.68027 1.72971 8.12609 22.25212 22.26245 22.39938 22.48419 22.51567 22.53353 22.54197 22.54444 22.56646 22.57930 22.61483 22.64991 22.65804 22.66780 22.67585 22.68461 22.75636 22.76449 31.38151 31.45580 31.47647 31.53078 41.53287 41.56692 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 36 37 38 Br O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.091368 -0.299638 -0.250747 -0.045837 -0.400195 -0.425032 0.064377 -0.053665 0.324449 0.305376 0.077789 -0.368594 -0.381121 -0.341546 -0.352933 -0.222860 -0.231290 0.555480 -0.240282 -0.229075 -0.235895 -0.228864 -0.478309 -0.399594 0.281926 0.250429 0.252244 0.264403 0.273859 0.231783 0.231205 0.376457 0.233234 0.236056 0.236233 0.236298 0.302273 0.360238 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 24 25 Br O O N N N N C C C C C C C C C C C C C C C C C C 0.091368 -0.299638 -0.250747 -0.045837 -0.023738 -0.064794 0.064377 -0.053665 0.324449 0.305376 0.077789 -0.118165 -0.128877 -0.077142 -0.079073 0.008923 -0.000085 0.555480 -0.007049 0.006981 0.000338 0.007434 -0.478309 -0.097322 0.281926 0.00000 3.04682408e+00 5.67328250e-01 2.79305757e-01 4.74816952e+02 -6.84521547e+00 2.93423740e+02 -3.77020582e+00 2.67760431e+01 1.31585263e+02 -5.1898 -3.1151 -0.0006 -0.0004 -0.0003 3.4069 16.7849 28.8907 41.5905 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 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|A|A|A|A|A|A|A|A|A 16.7049 28.8853 41.5865 48.4928 50.6250 60.9280 77.0005 102.3197 115.1822 135.5981 163.6192 177.4115 194.9593 207.8505 242.6519 253.1710 279.6414 294.0262 354.5489 375.0965 398.9723 406.2561 407.6938 424.3047 457.5977 494.6211 502.5748 517.9289 528.1859 553.0992 585.2908 612.4017 615.5354 636.3474 651.4035 672.6051 694.4294 700.8296 712.6464 725.2220 736.6081 747.9433 772.2588 774.7097 802.6433 853.1606 856.4995 877.1968 922.5859 926.2501 937.2764 943.5672 972.6055 980.4661 985.9497 988.8413 989.2327 998.4908 1005.3077 1013.1262 1017.9225 1028.8371 1047.9317 1083.2924 1088.9683 1099.5138 1150.1049 1174.2708 1176.1375 1190.8248 1194.2732 1214.2842 1252.5482 1267.4152 1293.8792 1319.7477 1325.4311 1337.7863 1376.1966 1384.0079 1390.4849 1411.4636 1430.6142 1436.1305 1472.5389 1479.4568 1483.3979 1487.8590 1521.3966 1574.3924 1582.9308 1584.8166 1605.4619 1609.4337 1630.7717 3104.0176 3128.7158 3132.3043 3135.8818 3143.5806 3148.2103 3155.2171 3156.8171 3165.1284 3169.4081 3173.7420 3209.0915 3532.7064 8.8533 7.6489 7.0783 5.0202 4.3335 6.2028 5.9855 9.3080 8.2018 5.8567 7.8983 6.9426 5.3379 5.4637 9.2954 5.9461 6.9756 9.7785 5.9716 9.1184 3.1928 3.1566 3.6296 6.9629 9.9145 5.2248 5.5557 9.1852 7.0237 8.6131 5.1740 6.4460 6.3942 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