Gaussian 09 GINC-KIMIK2020 CBGUSER 000178456 EM64L-G09RevD.01 13-Sep-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 340.1342999999998 0 1 AuxInfo=1/0/N:19,12,15,20,18,16,17,8,11,10,9,13,14,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.2,16.2,17.2/rA:37BrSONN2N2N2CCC3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s6s8;s8;s1s5s10;s2s4s5;s4;s7s11;s6;s7s17;s17;s2;s8;s9;s12;s12;s12;s3;s15;s15;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5367.inp" -scrdir="/scratch/" chk=000178456.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178456 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 79 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 8 9 9 10 11 12 12 12 15 15 15 16 17 17 18 19 19 19 20 20 20 13 14 20 9 26 10 14 15 13 14 11 17 16 18 9 11 12 21 10 22 13 16 23 24 25 27 28 29 30 18 19 31 32 33 34 35 36 37 1.8834 1.7298 1.8265 1.4295 0.9727 1.344 1.3671 1.4469 1.3724 1.3145 1.3334 1.3477 1.3479 1.3479 1.5493 1.5207 1.5371 1.0928 1.5167 1.0941 1.3473 1.3616 1.0942 1.0959 1.0961 1.0936 1.0936 1.0895 1.0826 1.3775 1.4888 1.0836 1.0946 1.0949 1.0945 1.0932 1.0929 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 14 9 10 10 14 13 11 16 9 9 9 11 11 12 3 3 3 8 8 10 4 4 9 6 6 8 8 8 8 23 23 24 1 1 5 2 2 4 4 4 4 27 27 28 7 7 11 6 6 18 7 7 17 17 17 17 32 32 33 2 2 2 35 35 36 2 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 26 14 15 15 14 17 18 11 12 21 12 21 21 8 10 22 10 22 22 9 13 13 8 16 16 23 24 25 24 25 25 5 10 10 4 5 5 27 28 29 28 29 29 11 30 30 18 19 19 17 31 31 32 33 34 33 34 34 35 36 37 36 37 37 103.3422 108.1652 105.9445 126.8133 127.2422 104.7567 114.8468 116.0655 112.6141 110.8777 109.7892 110.5333 106.1181 106.6243 109.4672 107.1242 105.9631 113.1031 109.331 111.5677 121.5992 107.659 130.7418 116.2975 124.3464 119.3562 111.7873 111.4016 110.7186 108.0467 107.232 107.4513 122.6913 127.4713 109.8374 122.6131 125.5846 111.8023 108.2617 108.2583 112.0134 110.6528 108.8233 108.8388 120.8029 115.5142 123.6828 121.9703 117.513 120.5167 121.9681 115.6287 122.4032 110.371 111.0249 110.3777 107.9629 109.0582 107.9666 110.1759 109.0938 110.1781 108.8677 109.6171 108.8776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 14 14 14 26 26 26 14 14 15 15 10 10 15 15 10 10 10 14 14 14 14 14 13 13 17 17 11 11 18 18 16 16 11 11 11 12 12 12 21 21 21 9 9 12 12 21 21 9 9 9 11 11 11 21 21 21 3 3 8 8 22 22 4 4 9 9 6 6 8 8 6 6 19 19 6 6 6 18 18 18 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 17 17 17 17 17 17 17 17 17 17 14 14 20 20 20 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 15 15 13 13 14 14 11 11 17 17 16 16 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 19 19 4 5 35 36 37 8 10 22 9 13 9 13 2 5 2 5 27 28 29 27 28 29 1 10 2 4 8 16 18 19 11 30 17 31 3 10 22 3 10 22 3 10 22 6 16 6 16 6 16 23 24 25 23 24 25 23 24 25 4 13 4 13 4 13 1 5 1 5 7 30 7 30 7 31 7 31 32 33 34 32 33 34 179.9506 0.0036 -60.5394 -179.997 60.5319 53.5819 -69.4012 171.3756 179.953 -0.0023 -0.0346 -179.9899 -179.9786 -0.025 0.009 179.9625 -59.9787 60.0189 -179.9713 120.0363 -119.9661 0.0436 179.9792 -0.0416 179.9925 0.0406 -179.9812 -0.0146 0.0208 179.9804 -0.004 179.9432 0.0104 -179.9971 56.7067 176.0683 -58.9592 -178.8532 -59.4916 65.4809 -61.2948 58.0669 -176.9606 59.905 -120.0634 -64.7243 115.3073 -179.9534 0.0782 63.3722 -57.6245 -177.1374 -171.0137 67.9895 -51.5234 -56.1025 -177.0992 63.3879 -115.6861 64.2578 123.6121 -56.4441 -0.1406 179.8033 -179.9946 0.0274 0.0556 -179.9224 0.0067 -179.9359 179.9724 0.0297 -0.0199 179.9881 -179.9784 0.0296 -119.6164 0.0641 119.7535 60.3439 -179.9756 -60.2862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 222 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 37 37 37 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= 12403 NPrTT= 61530 LenC2= 10766 LenP2D= 34111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 9.73D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00059 0.00220 0.00259 0.00331 0.00381 0.00459 0.00495 0.00552 0.01097 0.01461 0.01628 0.01768 0.02068 0.02171 0.02408 0.02465 0.02481 0.02610 0.02884 0.03351 0.04122 0.04245 0.04759 0.04899 0.05481 0.05572 0.05643 0.05826 0.06624 0.07352 0.07578 0.07734 0.08110 0.10017 0.10402 0.13189 0.15519 0.15690 0.15877 0.15989 0.16002 0.16013 0.16018 0.16033 0.16052 0.16138 0.16197 0.16281 0.16488 0.16541 0.16623 0.18047 0.18414 0.19157 0.19592 0.21872 0.22636 0.23213 0.23569 0.24368 0.24638 0.24964 0.25015 0.25103 0.25766 0.25973 0.26539 0.28443 0.28966 0.29684 0.30236 0.31160 0.32923 0.33800 0.33932 0.34137 0.34183 0.34293 0.34327 0.34412 0.34439 0.34443 0.34469 0.34500 0.34599 0.34685 0.34817 0.35001 0.35576 0.35690 0.38825 0.40694 0.43612 0.45891 0.46529 0.50868 0.51750 0.52457 0.52875 0.53856 0.54841 0.56958 0.58992 0.62433 RFO step: Lambda=-3.95740953D-08. 1 2 0.00070224 0.00000027 0.00000020 0.00000013 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 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 A63 A64 A65 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 3.66307 3.41798 3.56034 2.79880 1.87724 2.68195 2.63214 2.77716 2.61408 2.55157 2.58661 2.58695 2.57837 2.57870 2.95530 2.87482 2.92845 2.09177 2.84252 2.08501 2.64315 2.67851 2.08606 2.08817 2.08703 2.08576 2.08365 2.08206 2.07001 2.68644 2.85292 2.06956 2.08837 2.08718 2.08365 2.07587 2.07977 2.07504 1.70937 1.89081 1.87168 2.20139 2.21005 1.82302 2.06053 2.03179 1.89686 1.94395 1.89442 1.92639 1.89823 1.90320 1.93092 1.94849 1.80356 1.98442 1.85902 1.92669 2.16070 1.80786 2.31400 2.03883 2.10512 2.13921 1.93575 1.92421 1.92925 1.90759 1.88525 1.88048 2.10931 2.20328 1.97004 2.14266 2.18840 1.95207 1.94148 1.92532 1.90102 1.90682 1.89871 1.88957 2.13374 2.03515 2.11429 2.09786 2.05138 2.13394 2.13730 2.03399 2.11189 1.92521 1.92785 1.94756 1.86803 1.89428 1.89877 1.90972 1.83868 1.90446 1.94290 1.92170 1.94420 3.01266 -0.14114 -1.07030 3.12250 1.03329 1.26715 -0.96153 -3.03217 3.12148 0.01370 -0.00764 -3.11542 3.11785 -0.01302 -0.03629 3.11601 -1.23891 0.88000 2.95162 1.91753 -2.24674 -0.17512 -3.10478 0.00309 -3.12429 0.00625 3.13789 0.00400 -0.00826 3.12953 -0.00427 3.13331 -0.00015 -3.13820 1.01369 -3.06065 -0.93475 3.13960 -0.93473 1.19117 -1.04811 1.16075 -2.99654 1.04215 -2.10731 -1.09444 2.03929 3.10153 -0.04792 1.03432 -1.08101 3.12492 -3.14017 1.02770 -1.04956 -1.05596 3.11190 1.03464 -2.02160 1.07535 2.06198 -1.12425 -0.02590 3.07105 3.09507 -0.01064 -0.00837 -3.11407 0.00245 -3.13495 -3.13099 0.01480 0.00659 -3.13871 -3.13101 0.00688 -1.08425 0.97736 3.09190 2.05345 -2.16812 -0.05359 0.00000 -0.00003 -0.00001 -0.00005 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00007 -0.00014 -0.00005 0.00000 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00003 0.00000 -0.00005 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00005 0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00001 -0.00006 0.00003 0.00009 -0.00008 0.00008 -0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00005 -0.00002 0.00010 -0.00008 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00007 -0.00004 -0.00004 0.00004 0.00000 0.00010 -0.00002 -0.00007 -0.00003 0.00074 0.00042 0.00030 0.00031 0.00029 0.00091 0.00104 0.00103 0.00007 -0.00025 0.00001 -0.00031 0.00009 0.00037 0.00015 0.00042 0.00073 0.00058 0.00064 0.00066 0.00051 0.00058 0.00013 0.00015 -0.00003 -0.00031 -0.00010 -0.00007 -0.00006 -0.00007 -0.00005 -0.00016 -0.00009 -0.00005 0.00012 0.00005 0.00000 0.00009 0.00002 -0.00003 0.00009 0.00002 -0.00003 0.00020 0.00018 0.00021 0.00018 0.00019 0.00017 0.00027 0.00022 0.00028 0.00027 0.00022 0.00027 0.00029 0.00025 0.00030 -0.00024 0.00018 -0.00012 0.00030 -0.00014 0.00028 0.00009 0.00007 -0.00027 -0.00029 0.00013 0.00025 0.00016 0.00027 0.00015 0.00011 0.00016 0.00012 -0.00196 -0.00188 -0.00193 -0.00197 -0.00190 -0.00195 0.00004 -0.00006 0.00002 -0.00011 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00004 0.00004 0.00001 0.00002 0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00006 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00003 0.00006 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00006 -0.00004 0.00002 -0.00007 0.00009 0.00000 0.00002 -0.00008 0.00001 -0.00003 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0.00031 -0.00005 0.00018 0.00200 0.00197 0.00182 0.00213 0.00209 0.00195 0.00002 -0.00013 -0.00012 -0.00016 0.00001 0.00000 0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00009 0.00005 0.00002 0.00004 0.00009 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00004 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00009 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00002 0.00003 -0.00007 0.00006 -0.00006 0.00003 0.00003 0.00011 -0.00016 0.00009 -0.00008 0.00011 0.00001 -0.00010 -0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00004 0.00003 0.00005 -0.00007 0.00005 -0.00007 0.00002 -0.00003 0.00001 0.00001 0.00007 -0.00003 0.00003 -0.00016 0.00010 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00010 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00004 0.00010 -0.00016 -0.00002 -0.00002 0.00018 -0.00002 -0.00010 -0.00001 0.00080 0.00038 0.00054 0.00058 0.00052 -0.00014 0.00001 0.00003 0.00013 -0.00055 0.00018 -0.00050 0.00027 0.00064 0.00022 0.00059 -0.00003 -0.00020 -0.00023 0.00003 -0.00014 -0.00017 0.00011 0.00007 -0.00006 -0.00044 -0.00015 -0.00021 -0.00004 0.00007 -0.00012 -0.00031 -0.00013 -0.00032 0.00033 0.00027 0.00014 0.00028 0.00022 0.00008 0.00023 0.00017 0.00004 -0.00038 -0.00032 -0.00038 -0.00032 -0.00029 -0.00024 0.00061 0.00054 0.00064 0.00060 0.00054 0.00064 0.00059 0.00053 0.00063 -0.00051 0.00038 -0.00045 0.00044 -0.00041 0.00049 0.00026 0.00031 -0.00051 -0.00046 0.00030 0.00050 0.00024 0.00043 0.00022 0.00042 0.00011 0.00030 0.00004 0.00008 -0.00011 0.00015 0.00019 0.00000 3.66309 3.41785 3.56022 2.79864 1.87724 2.68194 2.63217 2.77719 2.61407 2.55158 2.58660 2.58697 2.57840 2.57874 2.95521 2.87487 2.92847 2.09181 2.84261 2.08502 2.64312 2.67851 2.08605 2.08818 2.08704 2.08578 2.08368 2.08203 2.07002 2.68642 2.85294 2.06957 2.08833 2.08722 2.08367 2.07588 2.07977 2.07506 1.70935 1.89090 1.87166 2.20140 2.21006 1.82301 2.06056 2.03179 1.89688 1.94397 1.89445 1.92632 1.89828 1.90314 1.93096 1.94852 1.80367 1.98427 1.85911 1.92661 2.16080 1.80787 2.31391 2.03881 2.10511 2.13924 1.93575 1.92423 1.92921 1.90763 1.88529 1.88042 2.10936 2.20321 1.97006 2.14263 2.18841 1.95208 1.94156 1.92529 1.90105 1.90666 1.89881 1.88954 2.13374 2.03515 2.11429 2.09785 2.05128 2.13404 2.13730 2.03400 2.11188 1.92521 1.92783 1.94760 1.86807 1.89438 1.89860 1.90970 1.83866 1.90464 1.94288 1.92160 1.94418 3.01345 -0.14076 -1.06976 3.12308 1.03381 1.26700 -0.96152 -3.03214 3.12161 0.01315 -0.00746 -3.11592 3.11813 -0.01238 -0.03607 3.11660 -1.23894 0.87980 2.95139 1.91755 -2.24688 -0.17529 -3.10467 0.00316 -3.12435 0.00581 3.13774 0.00379 -0.00829 3.12960 -0.00439 3.13300 -0.00029 -3.13852 1.01402 -3.06037 -0.93461 3.13988 -0.93451 1.19125 -1.04788 1.16092 -2.99650 1.04177 -2.10763 -1.09482 2.03897 3.10124 -0.04816 1.03492 -1.08046 3.12556 -3.13956 1.02824 -1.04893 -1.05537 3.11243 1.03526 -2.02211 1.07574 2.06153 -1.12381 -0.02631 3.07154 3.09532 -0.01033 -0.00888 -3.11453 0.00275 -3.13445 -3.13075 0.01524 0.00681 -3.13829 -3.13091 0.00718 -1.08420 0.97745 3.09179 2.05361 -2.16793 -0.05359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.003503 0.000702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.896634e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 8 9 9 10 11 12 12 12 15 15 15 16 17 17 18 19 19 19 20 20 20 13 14 20 9 26 10 14 15 13 14 11 17 16 18 9 11 12 21 10 22 13 16 23 24 25 27 28 29 30 18 19 31 32 33 34 35 36 37 1.9384 1.8087 1.8841 1.4811 0.9934 1.4192 1.3929 1.4696 1.3833 1.3502 1.3688 1.369 1.3644 1.3646 1.5639 1.5213 1.5497 1.1069 1.5042 1.1033 1.3987 1.4174 1.1039 1.105 1.1044 1.1037 1.1026 1.1018 1.0954 1.4216 1.5097 1.0952 1.1051 1.1045 1.1026 1.0985 1.1006 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 14 9 10 10 14 13 11 16 9 9 9 11 11 12 3 3 3 8 8 10 4 4 9 6 6 8 8 8 8 23 23 24 1 1 5 2 2 4 4 4 4 27 27 28 7 7 11 6 6 18 7 7 17 17 17 17 32 32 33 2 2 2 35 35 36 2 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 26 14 15 15 14 17 18 11 12 21 12 21 21 8 10 22 10 22 22 9 13 13 8 16 16 23 24 25 24 25 25 5 10 10 4 5 5 27 28 29 28 29 29 11 30 30 18 19 19 17 31 31 32 33 34 33 34 34 35 36 37 36 37 37 97.9399 108.3352 107.2391 126.1303 126.6263 104.4516 118.0597 116.4128 108.6821 111.3799 108.5424 110.3741 108.7604 109.0454 110.6337 111.6404 103.3365 113.6991 106.5142 110.3911 123.7989 103.5826 132.5826 116.8162 120.6146 122.5677 110.9102 110.249 110.5382 109.2971 108.0166 107.7436 120.8546 126.2386 112.8748 122.7653 125.386 111.8455 111.2387 110.3124 108.9204 109.2526 108.7878 108.2642 122.254 116.6056 121.14 120.1985 117.5353 122.2659 122.4585 116.539 121.0022 110.3062 110.4577 111.5871 107.0301 108.5342 108.7913 109.4191 105.3483 109.1176 111.3198 110.105 111.3943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 20 20 14 14 14 26 26 26 14 14 15 15 10 10 15 15 10 10 10 14 14 14 14 14 13 13 17 17 11 11 18 18 16 16 11 11 11 12 12 12 21 21 21 9 9 12 12 21 21 9 9 9 11 11 11 21 21 21 3 3 8 8 22 22 4 4 9 9 6 6 8 8 6 6 19 19 6 6 6 18 18 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 17 17 17 17 17 17 17 17 17 14 14 20 20 20 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 15 15 13 13 14 14 11 11 17 17 16 16 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 19 4 5 35 36 37 8 10 22 9 13 9 13 2 5 2 5 27 28 29 27 28 29 1 10 2 4 8 16 18 19 11 30 17 31 3 10 22 3 10 22 3 10 22 6 16 6 16 6 16 23 24 25 23 24 25 23 24 25 4 13 4 13 4 13 1 5 1 5 7 30 7 30 7 31 7 31 32 33 34 32 33 172.6125 -8.0864 -61.3239 178.9058 59.2033 72.6022 -55.0918 -173.7308 178.8476 0.7847 -0.4376 -178.5006 178.6398 -0.7462 -2.0795 178.5345 -70.9843 50.4205 169.1156 109.8662 -128.7289 -10.0338 -177.8908 0.1773 -179.0088 0.3579 179.7881 0.2293 -0.4731 179.3088 -0.2445 179.5254 -0.0087 -179.8056 58.0799 -175.3621 -53.5572 179.8861 -53.5559 68.2491 -60.0521 66.5059 -171.6892 59.7107 -120.7398 -62.7068 116.8427 177.7047 -2.7458 59.262 -61.937 179.0447 -179.9183 58.8827 -60.1356 -60.5023 178.2987 59.2804 -115.8291 61.6133 118.1429 -64.4147 -1.4842 175.9582 177.3342 -0.6094 -0.4795 -178.4231 0.1405 -179.6191 -179.3923 0.848 0.3774 -179.8346 -179.3939 0.3941 -62.1227 55.9988 177.1527 117.6543 -124.2242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.1342999999998 AuxInfo=1/0/N:19,12,15,20,18,16,17,8,11,10,9,13,14,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.2,16.2,17.2/rA:37BrSONN2N2N2CCC3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s6s8;s8;s1s5s10;s2s4s5;s4;s7s11;s6;s7s17;s17;s2;s8;s9;s12;s12;s12;s3;s15;s15;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.558414 0.000000 3.548453 5.950812 0.000000 4.014658 2.722187 3.392952 0.000000 2.867523 2.714144 4.279706 2.220732 0.000000 5.851001 7.858019 3.458323 5.192763 6.605754 0.000000 6.206196 9.855657 4.565213 7.189247 7.989474 2.804711 0.000000 3.546845 6.192128 2.433113 3.626248 4.455348 2.426351 3.740431 0.000000 3.500061 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7.809564 8.347353 6.374832 4.244232 1.509702 2.567417 0.000000 5.671172 1.884051 7.137202 4.142066 2.958682 9.140187 11.099115 7.337505 6.450175 4.960831 8.760464 7.122617 4.333946 2.786137 4.968906 9.830258 10.476495 11.371469 11.100494 0.000000 3.058424 6.661689 2.740997 4.164096 4.500521 3.372438 4.007547 1.106918 2.184485 2.863345 2.150054 2.178585 3.199495 4.916660 4.987510 2.644868 4.495710 4.731582 5.820503 7.392444 0.000000 4.664528 5.464387 2.040778 2.682202 4.434096 2.549905 4.855991 2.154999 1.103338 2.153252 2.641403 2.834692 3.506086 4.020852 2.656117 3.934706 3.772035 4.760966 4.456499 6.797574 3.063991 0.000000 4.042854 5.219750 4.192375 3.213328 3.845836 4.037511 5.752231 2.200259 2.822764 2.672965 3.486473 1.103894 3.144727 3.836230 3.859504 4.535287 5.343160 6.063013 6.271721 6.184690 2.531400 3.236502 0.000000 5.384563 6.015555 4.195059 3.714464 5.133420 2.727331 4.976054 2.192681 2.834806 3.359236 2.764172 1.105013 4.363257 4.769238 3.703982 4.034627 3.948703 4.911995 4.648362 7.341498 3.097973 2.654010 1.801625 0.000000 5.023968 6.973628 4.691688 4.774437 5.523734 3.379416 4.596497 2.195917 3.533873 4.035714 2.778389 1.104406 4.607518 5.570372 5.182299 3.547243 4.440665 4.940984 5.484965 7.968223 2.518164 3.827366 1.786741 1.784548 0.000000 2.905943 6.361799 0.993391 3.879529 4.224895 4.191090 4.901684 2.775481 2.026332 2.617156 3.375282 4.174191 2.954152 4.619035 4.709794 3.826353 5.164492 5.455058 6.293787 7.013009 2.605655 2.872090 4.350054 4.706845 4.901280 0.000000 5.899559 3.883218 4.493200 2.133822 4.278549 4.464593 7.148474 4.019520 3.272130 2.987920 4.821612 3.573949 4.131996 3.222079 1.103738 6.227945 5.640483 6.876218 5.855207 5.617124 4.894769 2.680882 3.424546 2.954593 4.571249 5.137011 0.000000 5.755481 4.109387 3.683950 2.121449 4.304264 4.569412 7.094942 4.279914 2.992153 2.846836 4.929391 4.477805 4.053046 3.311423 1.102618 6.243040 5.638027 6.813280 5.839076 5.734796 5.092654 2.312566 4.454913 4.037866 5.558951 4.407550 1.799049 0.000000 6.200108 2.706830 5.095996 2.103264 3.973926 5.959931 8.548590 5.300642 4.181128 3.441195 6.227535 5.081719 4.282252 2.665609 1.101777 7.584242 7.114302 8.322433 7.284613 4.535019 6.013315 3.740872 4.710688 4.652605 6.130258 5.631884 1.793170 1.786375 0.000000 4.924396 9.012765 3.820969 6.367036 6.853003 3.415102 2.097671 2.823916 3.934940 5.071963 2.194260 3.899840 5.497088 7.260359 6.945854 1.095403 3.829952 3.302762 5.339582 9.779902 2.433529 4.493840 4.651370 4.561579 3.739669 3.742010 6.769843 6.787694 8.033217 0.000000 8.595921 11.168845 5.888329 8.387090 9.765087 3.413812 2.096892 5.344303 6.029636 7.514489 3.823121 6.049875 8.514490 9.660625 8.220751 3.302049 2.196395 1.095165 2.812021 12.434913 5.804497 5.759676 7.130063 5.912778 5.942166 6.426547 7.821093 7.715811 9.259762 4.184586 0.000000 8.504093 9.186043 5.185107 6.652874 8.608053 2.784288 4.450020 5.111648 5.039130 6.332997 4.065959 5.565523 7.659320 8.045148 5.938114 4.736326 2.158351 3.272543 1.105118 10.763498 6.054908 4.183407 6.484932 4.908323 5.983281 6.103077 5.545661 5.259652 6.784861 5.808415 3.549705 0.000000 8.779183 9.366017 5.942570 6.918447 8.837593 2.744683 4.484028 5.068903 5.413137 6.628290 4.045897 5.076857 7.922209 8.271128 6.216889 4.747262 2.159791 3.310943 1.104490 10.970506 6.037785 4.622567 6.051503 4.305916 5.250562 6.794277 5.537299 5.820865 7.069600 5.823268 3.609065 1.776553 0.000000 9.417516 10.660601 6.313606 8.055798 9.871464 3.391797 4.043515 5.843138 6.182702 7.571198 4.517831 6.226428 8.817542 9.429887 7.464510 4.764707 2.172522 2.680789 1.102619 12.189622 6.662956 5.499441 7.268614 5.661203 6.340261 7.118993 6.952724 6.893648 8.363905 5.838710 2.469676 1.792127 1.794504 0.000000 5.369920 2.476400 6.856920 4.266241 2.896614 9.222684 11.043873 7.394954 6.390381 4.926645 8.786566 7.408492 4.197280 2.957507 5.192428 9.784064 10.533787 11.364302 11.205715 1.098501 7.379887 6.803759 6.535198 7.690281 8.291449 6.654100 5.987233 5.791176 4.833614 9.688957 12.417948 10.817265 11.182444 12.274935 0.000000 6.763989 2.420447 8.159891 5.039232 4.049783 10.064599 12.119251 8.346276 7.449020 5.976752 9.754726 8.046606 5.421346 3.744165 5.673990 10.863210 11.392834 12.341218 11.937647 1.100566 8.445432 7.717149 7.098209 8.191064 8.882338 8.075405 6.288355 6.452875 5.069992 10.842885 13.396775 11.571591 11.756365 13.033290 1.815778 0.000000 5.256632 2.471944 7.186694 4.306061 2.762947 9.078838 10.898158 7.100218 6.420325 4.922277 8.582571 6.791814 4.115622 2.932571 5.303340 9.587286 10.439497 11.263357 11.164642 1.098066 7.045652 6.885648 5.778384 7.128080 7.531628 6.978392 5.813814 6.148078 5.035151 9.452995 12.346157 10.932108 11.012350 12.249010 1.800477 1.816225 0.000000 0.3995437 0.1349754 0.1071164 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= 231 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12403 NPrTT= 61530 LenC2= 10744 LenP2D= 33890. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 1.12D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 229 230 230 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1209.72069377117 -1209.76554640519 -0.044852634017 -1210.00034479557 -0.234798390383 -1210.02370651170 -0.023361716134 -1210.05463210917 -0.030925597463 -1210.05788810797 -0.003255998809 -1210.05803945680 -0.000151348829 -1210.05806029347 -0.000020836667 -1210.05806436633 -0.000004072855 -1210.05806459816 -0.000000231840 -1210.05806464210 -0.000000043932 -1210.05806464508 -0.000000002984 -1210.05806464539 -0.000000000305 -1210.05806464538 0.000000000007 -1210.05806464540 -0.000000000021 -1210.05806465 15 1.198088505245e+03 -6.126937707961e+03 2.071539156447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=446919438. IVT= 198687 IEndB= 198687 NGot= 939524096 MDV= 499867929 LenX= 499867929 LenY= 499808439 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.34146450e-02 1.42609534e+00 -5.80218147e-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 35 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002966718 -0.020592556 0.001338152 0.022883585 0.042999029 -0.001446389 -0.016283592 0.009142831 0.030956293 0.029187025 0.032685735 -0.002905687 0.015247249 -0.036591723 -0.003042325 -0.002492646 0.017823850 0.000348298 -0.015387358 -0.015668139 0.002290845 -0.000425020 0.005999765 -0.011430023 0.009447468 -0.010860648 -0.012627002 -0.084458747 0.007271585 0.000564642 0.065776652 0.007412655 -0.006963334 -0.001053609 0.002333167 -0.003563449 0.020542930 -0.020919695 -0.004403978 0.012045777 0.002253812 -0.001075954 -0.008391885 0.001972364 0.001433014 -0.023709171 -0.030301254 0.003846699 0.001439136 0.037329760 0.000144024 -0.019023090 -0.023414777 0.003066321 -0.000508168 0.008562469 0.000208387 0.005564804 -0.017043184 -0.001395142 0.004906317 -0.007897085 0.002981832 -0.002589880 0.004248832 -0.000226759 0.006717311 -0.002371866 -0.000263670 -0.002419159 0.006205474 0.000611344 -0.003489658 -0.001893951 -0.004061542 0.002011726 -0.017387269 0.002347497 -0.004847755 0.007228023 -0.002456647 -0.003951643 0.006477939 0.004271901 0.007298635 0.000989808 -0.000942072 0.006288211 -0.006145587 -0.001128037 -0.007406058 0.003157186 0.001638967 -0.005572112 0.002500807 0.004953532 0.004011503 0.001456681 -0.000659525 -0.007138076 0.002661825 -0.002579514 -0.001025310 -0.003958726 0.002839436 0.001502949 0.008112689 0.000105563 -0.001731623 -0.003779827 -0.002775696 0.084458747 0.015625726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1210.09166865462 -1210.09172376228 -0.000055107661 -1210.09172116513 0.000002597152 -1210.09172498961 -0.000003824482 -1210.09172503339 -0.000000043776 -1210.09172506235 -0.000000028962 -1210.09172506329 -0.000000000940 -1210.09172506342 -0.000000000128 -1210.09172506343 -0.000000000013 -1210.09172506 9 1.196408208060e+03 -6.066598721538e+03 2.042482114159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=446919438. IVT= 198687 IEndB= 198687 NGot= 939524096 MDV= 499867929 LenX= 499867929 LenY= 499808439 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.111288 -18.763936 -14.079820 -14.017989 -14.014540 -14.006810 -9.993100 -9.974769 -9.972555 -9.961476 -9.957209 -9.956491 -9.955108 -9.944723 -9.943985 -9.929939 -9.923761 -9.903294 -9.893936 -7.712475 -5.736092 -5.730581 -5.721305 -0.962523 -0.931887 -0.906176 -0.841185 -0.836970 -0.772307 -0.753836 -0.743362 -0.714555 -0.690934 -0.666416 -0.654137 -0.628365 -0.608162 -0.595318 -0.572734 -0.552883 -0.527307 -0.525247 -0.486080 -0.477343 -0.459264 -0.449128 -0.439203 -0.428166 -0.414643 -0.411261 -0.398658 -0.394719 -0.391070 -0.388753 -0.378155 -0.373259 -0.372281 -0.366275 -0.361308 -0.357263 -0.354067 -0.346222 -0.324367 -0.315166 -0.311224 -0.299149 -0.291376 -0.287090 -0.264065 -0.256699 -0.248381 -0.242087 -0.241261 -0.237593 -0.228986 -0.198684 -0.187524 -0.088056 -0.058873 -0.050121 -0.033364 -0.017238 -0.000777 0.013689 0.032605 0.042851 0.052930 0.061269 0.067643 0.073393 0.084662 0.094520 0.098426 0.109296 0.112506 0.116173 0.120733 0.126538 0.132566 0.139962 0.144545 0.151208 0.153699 0.156505 0.158343 0.164243 0.166692 0.167682 0.174734 0.179383 0.181902 0.190690 0.203098 0.209379 0.220297 0.223833 0.235506 0.240880 0.243086 0.246416 0.250309 0.256858 0.265406 0.268931 0.276481 0.285799 0.287524 0.291939 0.298120 0.305784 0.314262 0.321677 0.329237 0.332873 0.348806 0.358452 0.360461 0.368176 0.377506 0.387155 0.387591 0.401050 0.401801 0.404505 0.413616 0.424930 0.432735 0.436916 0.442552 0.457967 0.463773 0.472449 0.476031 0.493231 0.499568 0.503178 0.511759 0.527389 0.530171 0.544802 0.553104 0.556040 0.563076 0.597470 0.602654 0.603929 0.614759 0.619778 0.626485 0.642753 0.657284 0.665155 0.689900 0.706064 0.719204 0.745569 0.758676 0.773336 0.791360 0.823473 0.835720 0.849279 0.866848 0.881578 0.894186 0.900189 0.911262 0.913197 0.931745 0.937917 0.980660 0.995523 1.005824 1.024015 1.047747 1.058291 1.065418 1.073299 1.077794 1.088502 1.091389 1.097011 1.130371 1.140777 1.155319 1.170828 1.181749 1.194406 1.220919 1.246021 1.257828 1.274422 1.350036 1.409237 1.431494 1.488516 1.524475 1.552847 1.727735 5.110453 5.121462 5.199295 7.435423 8.516732 22.351046 22.395374 22.435326 22.469671 22.531962 22.538235 22.592745 22.610029 22.636068 22.642385 22.666596 22.672036 22.703512 31.475477 31.486578 31.560482 31.565872 41.528733 191.701255 121.096107 29.117966 22.045207 22.046559 22.045234 22.046163 15.955619 15.955524 15.958690 15.956148 15.954301 15.957107 15.954768 15.954617 15.953772 15.956376 15.956166 15.955355 15.956335 18.392572 17.452146 17.460550 17.473619 1.800821 2.477579 1.798151 1.966841 2.091824 1.203428 1.454547 1.537130 1.664307 1.646167 1.606712 1.564823 1.603350 1.598056 1.793191 1.664694 1.552059 1.580941 1.744384 1.426256 1.531168 1.189592 1.340312 1.350553 1.369997 1.200609 1.367349 1.142548 1.117926 1.025958 1.275253 1.224984 1.239023 1.278677 1.347450 1.250586 1.135645 1.279086 1.283387 1.410440 1.240538 1.773041 1.575424 1.374865 1.546677 0.937391 1.591591 1.917908 1.561171 1.690237 1.388765 2.262168 1.887648 1.719975 1.819608 1.560019 1.605045 1.900750 1.834466 1.916674 2.283703 0.942403 0.443429 0.765007 1.913395 1.315848 1.280001 1.175338 1.139232 1.110509 1.284012 1.191919 1.188795 1.243426 1.554425 1.268512 1.402170 1.133871 1.180447 1.368296 1.217312 1.317907 1.238288 1.057941 1.146847 1.305913 1.284103 1.400016 1.884121 1.652098 1.374058 1.549939 1.563276 1.133667 1.500468 1.443903 1.691121 1.738911 1.516833 1.638806 1.633143 1.804553 1.509770 1.416538 1.318860 1.648153 1.894457 1.988767 1.560880 1.664600 1.744644 1.710562 1.531347 1.838361 1.951847 2.115561 1.831730 1.731596 1.875758 1.914495 1.945832 2.308895 2.241151 2.535273 2.143959 2.189445 2.273904 1.957889 2.084842 1.815787 2.182817 2.606917 1.745277 2.830530 2.378900 2.648109 1.926029 2.627669 2.916555 2.370246 2.033250 2.247581 2.258321 2.037543 2.289369 2.273483 2.384915 2.283975 2.182997 2.253644 2.161367 2.084932 2.222796 2.455148 2.558311 2.561495 2.716210 2.825231 2.828583 2.621337 2.897266 2.887280 2.961968 3.013945 2.853064 2.716566 2.859302 2.666046 2.682617 2.766551 2.752876 2.864669 2.551563 2.573309 2.679119 2.676865 2.807345 2.695845 2.767369 2.830843 2.812763 2.734838 2.724893 2.736575 2.872321 2.892369 2.802687 2.777158 2.780012 2.998048 3.621950 3.784589 3.529233 4.180017 4.026744 4.981725 13.839337 13.883914 13.881161 29.657344 3.764332 57.409625 57.407862 57.398969 57.407959 57.393623 57.393193 57.402998 57.403095 57.401544 57.382785 57.396654 57.387276 57.382502 80.070090 80.070098 80.067668 80.066175 105.846473 495.276555 1.196408208060D+03 PT13868.400S 2017-09-13T19:04:47.000+02:00 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 Br S O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.010617 0.264838 -0.400004 -0.137540 0.073736 -0.006455 0.035477 -0.284753 -0.329114 0.624814 0.303344 -0.761094 -0.494470 -0.304906 -0.664623 -0.485770 0.217774 -0.417570 -0.794953 -0.835015 0.233755 0.282352 0.249324 0.226543 0.231458 0.339257 0.249314 0.261777 0.257265 0.267136 0.263599 0.235559 0.251789 0.232304 0.288465 0.250335 0.286669 0.00000 -14.00681 -9.99310 -9.97477 -9.97256 -9.96148 -9.95721 -9.95649 -9.95511 -9.94472 -9.94399 -9.92994 -9.92376 -9.90329 -9.89394 -7.71247 -5.73609 -5.73058 -5.72131 -0.96252 -0.93189 -0.90618 -0.84119 -0.83697 -0.77231 -0.75384 -0.74336 -0.71456 -0.69093 -0.66642 -0.65414 -0.62837 -0.60816 -0.59532 -0.57273 -0.55288 -0.52731 -0.52525 -0.48608 -0.47734 -0.45926 -0.44913 -0.43920 -0.42817 -0.41464 -0.41126 -0.39866 -0.39472 -0.39107 -0.38875 -0.37815 -0.37326 -0.37228 -0.36628 -0.36131 -0.35726 -0.35407 -0.34622 -0.32437 -0.31517 -0.31122 -0.29915 -0.29138 -0.28709 -0.26406 -0.25670 -0.24838 -0.24209 -0.24126 -0.23759 -0.22899 -0.19868 -0.18752 -0.08806 -0.05887 -0.05012 -0.03336 -0.01724 -0.00078 0.01369 0.03261 0.04285 0.05293 0.06127 0.06764 0.07339 0.08466 0.09452 0.09843 0.10930 0.11251 0.11617 0.12073 0.12654 0.13257 0.13996 0.14455 0.15121 0.15370 0.15651 0.15834 0.16424 0.16669 0.16768 0.17473 0.17938 0.18190 0.19069 0.20310 0.20938 0.22030 0.22383 0.23551 0.24088 0.24309 0.24642 0.25031 0.25686 0.26541 0.26893 0.27648 0.28580 0.28752 0.29194 0.29812 0.30578 0.31426 0.32168 0.32924 0.33287 0.34881 0.35845 0.36046 0.36818 0.37751 0.38715 0.38759 0.40105 0.40180 0.40451 0.41362 0.42493 0.43273 0.43692 0.44255 0.45797 0.46377 0.47245 0.47603 0.49323 0.49957 0.50318 0.51176 0.52739 0.53017 0.54480 0.55310 0.55604 0.56308 0.59747 0.60265 0.60393 0.61476 0.61978 0.62649 0.64275 0.65728 0.66515 0.68990 0.70606 0.71920 0.74557 0.75868 0.77334 0.79136 0.82347 0.83572 0.84928 0.86685 0.88158 0.89419 0.90019 0.91126 0.91320 0.93175 0.93792 0.98066 0.99552 1.00582 1.02401 1.04775 1.05829 1.06542 1.07330 1.07779 1.08850 1.09139 1.09701 1.13037 1.14078 1.15532 1.17083 1.18175 1.19441 1.22092 1.24602 1.25783 1.27442 1.35004 1.40924 1.43149 1.48852 1.52447 1.55285 1.72773 5.11045 5.12146 5.19930 7.43542 8.51673 22.35105 22.39537 22.43533 22.46967 22.53196 22.53824 22.59275 22.61003 22.63607 22.64239 22.66660 22.67204 22.70351 31.47548 31.48658 31.56048 31.56587 41.52873 191.70125 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.11129 -18.76394 -14.07982 -14.01799 -14.01454 -14.00681 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1.17438 0.81407 0.76379 0.53718 0.86411 0.96277 0.76926 0.14860 0.21177 0.21646 1.17446 0.81411 0.77528 0.35519 0.86496 0.93208 0.74779 -0.03118 -0.04614 0.19370 1.17440 0.81416 0.76812 0.49111 0.95433 0.86427 0.77365 0.20601 0.14234 0.22463 1.17418 0.81430 0.72490 0.73012 0.93197 0.87404 0.93263 0.21654 0.15828 0.22535 1.17430 0.81432 0.73017 0.81660 0.84067 0.87070 0.97460 0.17238 0.15168 0.25936 0.51388 0.24031 0.51452 0.21081 0.51055 0.24370 0.50802 0.26333 0.51020 0.25866 0.48458 0.17634 0.50917 0.23735 0.50881 0.23354 0.50797 0.24263 0.51584 0.23334 0.51572 0.23493 0.50513 0.24935 0.50560 0.25182 0.50990 0.26536 0.50522 0.20886 0.50585 0.25346 0.50439 0.20212 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 Br S O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.016839 0.219415 -0.412716 -0.196707 0.036637 -0.041310 0.017907 -0.275440 -0.311429 0.580239 0.335124 -0.743953 -0.448998 -0.214417 -0.643528 -0.462396 0.219749 -0.413028 -0.782310 -0.804773 0.245814 0.274677 0.245753 0.228653 0.231138 0.339087 0.253484 0.257653 0.249403 0.250812 0.249357 0.245526 0.242576 0.224744 0.285917 0.240687 0.293491 0.00000 2.74073128e-01 1.50537013e+00 -4.21594717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6966 3.8263 -1.0716 4.0341 -128.3850 -130.6467 -140.0842 -3.8624 1.2531 1.3346 4.6537 2.3919 -7.0456 -3.8624 1.2531 1.3346 -60.4752 53.7418 7.6956 -71.2189 102.7601 9.5866 -57.4529 12.0491 14.0634 -4.2697 -8395.8380 -2092.6022 -564.5046 -291.1128 -64.1280 13.7049 17.0243 45.7087 23.7619 -2072.9830 -1723.1105 -450.4010 29.3861 17.9132 -9.0438 0 -1210.0917251 7.356E-9 1.677E-5 3.4598905,1.7783301,-5.2382207,-2.8716057,0.9316536,0.9922291 C01 [X(C13H17Br1N4O1S1)] 0.2740731 1.5053701 -0.4215947 @ -0.000012740 0.000000415 -0.000001258 -0.000008428 -0.000015850 0.000010612 0.000018742 0.000014489 -0.000053913 0.000017942 0.000008560 -0.000040530 -0.000005282 -0.000016534 -0.000042211 -0.000000848 0.000009399 0.000005995 -0.000010892 -0.000004344 0.000000572 0.000035749 0.000003518 0.000019122 -0.000057194 -0.000021786 0.000036556 0.000000624 -0.000022148 0.000051070 -0.000012129 -0.000018237 -0.000004397 0.000011536 0.000000349 -0.000002135 0.000019632 0.000025141 -0.000012848 0.000018227 0.000016865 0.000048897 0.000024650 0.000010265 -0.000028465 0.000016363 0.000007931 -0.000018754 -0.000017517 -0.000007838 0.000008111 0.000002647 -0.000001317 0.000009793 0.000024271 0.000003910 0.000044584 -0.000015593 0.000013860 -0.000013488 0.000008039 -0.000012345 -0.000006478 0.000005999 0.000008868 -0.000003073 -0.000001091 -0.000000071 0.000002391 -0.000002392 0.000004142 -0.000002010 -0.000008695 0.000002901 -0.000000353 -0.000000778 -0.000007319 0.000003483 -0.000014886 0.000005234 0.000007989 -0.000011756 0.000000961 0.000003671 -0.000006126 -0.000003939 0.000007512 0.000003465 -0.000002463 0.000007874 -0.000003573 0.000001605 -0.000004290 -0.000003019 -0.000010216 -0.000010192 -0.000007664 0.000004392 -0.000012510 -0.000008176 0.000007794 -0.000011931 -0.000003628 -0.000002904 0.000000872 -0.000001649 0.000005179 -0.000000727 0.000006169 -0.000008469 0.000000458 340.1342999999998 AuxInfo=1/0/N:19,12,15,20,18,16,17,8,11,10,9,13,14,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.2,16.2,17.2/rA:37BrSONN2N2N2CCC3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s6s8;s8;s1s5s10;s2s4s5;s4;s7s11;s6;s7s17;s17;s2;s8;s9;s12;s12;s12;s3;s15;s15;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000178456 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H17BrN4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.1342999999998 0 1 AuxInfo=1/0/N:19,12,15,20,18,16,17,8,11,10,9,13,14,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.2,16.2,17.2/rA:37BrSONN2N2N2CCC3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s6s8;s8;s1s5s10;s2s4s5;s4;s7s11;s6;s7s17;s17;s2;s8;s9;s12;s12;s12;s3;s15;s15;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7616.inp" -scrdir="/scratch/" chk=000178456-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 000178456 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 79 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 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 (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| 0.000103 0.000031 0.107572 0.028261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.239799e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1617.6166792007 243 555 243 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 340.1342999999998 AuxInfo=1/0/N:19,12,15,20,18,16,17,8,11,10,9,13,14,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.2,16.2,17.2/rA:37BrSONN2N2N2CCC3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s6s8;s8;s1s5s10;s2s4s5;s4;s7s11;s6;s7s17;s17;s2;s8;s9;s12;s12;s12;s3;s15;s15;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.699081 0.000000 3.672852 6.233658 0.000000 4.115668 2.817522 3.572922 0.000000 2.901963 2.814790 4.457642 2.272188 0.000000 6.119681 7.801935 3.461853 5.068117 6.625984 0.000000 6.746470 10.052954 4.598474 7.269974 8.272936 2.842728 0.000000 3.789585 6.342967 2.504332 3.684330 4.577916 2.463055 3.836888 0.000000 3.591480 5.371342 1.481060 2.579128 3.794824 2.971466 4.759399 1.563878 0.000000 2.986521 4.008711 2.469675 1.419225 2.318213 4.356121 6.172422 2.568917 1.504199 0.000000 5.041498 7.651128 2.916591 4.894552 6.026162 1.368776 2.436155 1.521288 2.506825 3.870904 0.000000 4.494913 6.033540 3.876856 3.705145 4.667918 3.024638 4.752450 1.549666 2.571799 3.014882 2.521367 0.000000 1.938413 3.929628 3.254023 2.214255 1.383310 5.516549 6.949694 3.364369 2.658235 1.398697 4.785086 3.760736 0.000000 4.024350 1.808718 4.561709 1.392868 1.350232 6.362666 8.401341 4.680972 3.712074 2.264060 6.037847 4.597358 2.160771 0.000000 5.497220 3.266767 4.122541 1.469611 3.688001 4.898672 7.452864 4.228972 3.123148 2.575564 5.127285 4.107726 3.649381 2.557784 0.000000 5.434317 8.868821 3.616750 6.126953 6.974227 2.420462 1.364415 2.577751 3.631551 4.955705 1.417407 3.616378 5.646087 7.178537 6.482791 0.000000 7.296885 9.103793 4.441889 6.374044 7.963455 1.368952 2.442397 3.723928 4.238965 5.674127 2.347426 4.286618 6.825010 7.693232 6.089491 2.734580 0.000000 7.552379 10.137085 4.918609 7.351745 8.686327 2.419246 1.364590 4.249140 4.974847 6.448997 2.727973 4.994076 7.436597 8.604151 7.261675 2.319522 1.421601 0.000000 8.522852 9.563074 5.450082 6.972720 8.822960 2.462538 3.828322 4.921885 5.189621 6.535579 3.719267 5.262391 7.809564 8.347353 6.374831 4.244232 1.509702 2.567417 0.000000 5.671172 1.884051 7.137202 4.142066 2.958682 9.140187 11.099115 7.337505 6.450174 4.960831 8.760464 7.122617 4.333946 2.786137 4.968906 9.830258 10.476495 11.371469 11.100494 0.000000 3.058424 6.661689 2.740997 4.164096 4.500521 3.372439 4.007547 1.106918 2.184485 2.863346 2.150053 2.178585 3.199495 4.916660 4.987511 2.644869 4.495709 4.731582 5.820503 7.392444 0.000000 4.664528 5.464387 2.040778 2.682202 4.434096 2.549905 4.855992 2.154999 1.103338 2.153252 2.641403 2.834692 3.506087 4.020851 2.656117 3.934706 3.772035 4.760967 4.456499 6.797573 3.063992 0.000000 4.042854 5.219750 4.192374 3.213328 3.845836 4.037511 5.752232 2.200259 2.822764 2.672966 3.486473 1.103894 3.144727 3.836230 3.859505 4.535287 5.343160 6.063014 6.271721 6.184690 2.531400 3.236502 0.000000 5.384563 6.015555 4.195058 3.714464 5.133421 2.727331 4.976054 2.192681 2.834806 3.359236 2.764172 1.105014 4.363257 4.769238 3.703981 4.034627 3.948702 4.911995 4.648362 7.341498 3.097973 2.654009 1.801625 0.000000 5.023968 6.973629 4.691687 4.774437 5.523734 3.379416 4.596497 2.195916 3.533873 4.035714 2.778388 1.104406 4.607518 5.570372 5.182299 3.547243 4.440664 4.940984 5.484965 7.968223 2.518163 3.827366 1.786741 1.784548 0.000000 2.905943 6.361799 0.993391 3.879529 4.224895 4.191090 4.901684 2.775481 2.026332 2.617156 3.375282 4.174190 2.954152 4.619035 4.709794 3.826353 5.164492 5.455057 6.293787 7.013009 2.605655 2.872091 4.350053 4.706845 4.901279 0.000000 5.899559 3.883218 4.493199 2.133822 4.278549 4.464593 7.148473 4.019519 3.272129 2.987920 4.821612 3.573949 4.131997 3.222080 1.103738 6.227944 5.640483 6.876218 5.855207 5.617124 4.894769 2.680881 3.424545 2.954593 4.571249 5.137010 0.000000 5.755482 4.109387 3.683950 2.121449 4.304264 4.569412 7.094942 4.279913 2.992152 2.846836 4.929392 4.477805 4.053046 3.311423 1.102618 6.243039 5.638027 6.813280 5.839076 5.734796 5.092654 2.312566 4.454913 4.037866 5.558951 4.407549 1.799049 0.000000 6.200108 2.706831 5.095996 2.103265 3.973927 5.959931 8.548590 5.300641 4.181127 3.441196 6.227535 5.081719 4.282252 2.665610 1.101777 7.584242 7.114301 8.322433 7.284613 4.535020 6.013315 3.740871 4.710688 4.652605 6.130258 5.631884 1.793170 1.786375 0.000000 4.924396 9.012765 3.820969 6.367035 6.853003 3.415102 2.097672 2.823916 3.934941 5.071963 2.194261 3.899840 5.497088 7.260359 6.945855 1.095404 3.829953 3.302762 5.339583 9.779902 2.433529 4.493841 4.651370 4.561579 3.739668 3.742010 6.769843 6.787694 8.033217 0.000000 8.595921 11.168845 5.888329 8.387090 9.765087 3.413812 2.096891 5.344303 6.029637 7.514489 3.823122 6.049875 8.514490 9.660626 8.220751 3.302049 2.196396 1.095165 2.812022 12.434913 5.804497 5.759677 7.130064 5.912778 5.942166 6.426547 7.821093 7.715811 9.259762 4.184587 0.000000 8.504093 9.186043 5.185107 6.652874 8.608053 2.784288 4.450020 5.111649 5.039130 6.332997 4.065960 5.565522 7.659321 8.045148 5.938113 4.736326 2.158351 3.272543 1.105118 10.763498 6.054908 4.183407 6.484932 4.908322 5.983281 6.103077 5.545661 5.259652 6.784860 5.808415 3.549706 0.000000 8.779183 9.366017 5.942570 6.918447 8.837593 2.744682 4.484028 5.068903 5.413137 6.628290 4.045898 5.076857 7.922209 8.271128 6.216888 4.747262 2.159792 3.310944 1.104490 10.970506 6.037784 4.622567 6.051503 4.305916 5.250562 6.794277 5.537298 5.820865 7.069599 5.823269 3.609066 1.776554 0.000000 9.417515 10.660601 6.313606 8.055797 9.871463 3.391796 4.043515 5.843138 6.182702 7.571198 4.517831 6.226427 8.817542 9.429886 7.464510 4.764706 2.172522 2.680788 1.102619 12.189621 6.662956 5.499440 7.268613 5.661203 6.340260 7.118992 6.952723 6.893648 8.363904 5.838710 2.469676 1.792127 1.794505 0.000000 5.369921 2.476400 6.856920 4.266241 2.896614 9.222684 11.043873 7.394954 6.390381 4.926645 8.786567 7.408492 4.197280 2.957507 5.192429 9.784064 10.533787 11.364302 11.205715 1.098501 7.379887 6.803759 6.535198 7.690281 8.291449 6.654100 5.987233 5.791175 4.833614 9.688957 12.417948 10.817265 11.182444 12.274935 0.000000 6.763989 2.420447 8.159891 5.039233 4.049784 10.064600 12.119252 8.346276 7.449020 5.976752 9.754726 8.046607 5.421346 3.744165 5.673991 10.863211 11.392834 12.341219 11.937647 1.100566 8.445433 7.717149 7.098209 8.191064 8.882339 8.075406 6.288355 6.452876 5.069993 10.842885 13.396775 11.571591 11.756365 13.033289 1.815779 0.000000 5.256633 2.471943 7.186693 4.306061 2.762947 9.078838 10.898159 7.100218 6.420324 4.922277 8.582571 6.791814 4.115622 2.932571 5.303340 9.587286 10.439497 11.263357 11.164642 1.098065 7.045652 6.885647 5.778384 7.128080 7.531628 6.978392 5.813813 6.148077 5.035151 9.452995 12.346157 10.932108 11.012350 12.249009 1.800476 1.816224 0.000000 C13H17BrN4OS 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 0 340.1342999999998 AuxInfo=1/0/N:19,12,15,20,18,16,17,8,11,10,9,13,14,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.2,16.2,17.2/rA:37BrSONN2N2N2CCC3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s6s8;s8;s1s5s10;s2s4s5;s4;s7s11;s6;s7s17;s17;s2;s8;s9;s12;s12;s12;s3;s15;s15;s15;s16;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3995437 0.1349754 0.1071164 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= 12403 NPrTT= 61530 LenC2= 10744 LenP2D= 33890. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 1.12D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 231 231 231 231 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1209.77501438702 -1209.78989810806 -0.014883721035 -1210.02794739663 -0.238049288574 -1210.04793295413 -0.019985557497 -1210.08674644708 -0.038813492948 -1210.09134664818 -0.004600201105 -1210.09169081950 -0.000344171312 -1210.09173790984 -0.000047090346 -1210.09174471380 -0.000006803961 -1210.09174521869 -0.000000504888 -1210.09174530462 -0.000000085930 -1210.09174531335 -0.000000008725 -1210.09174531386 -0.000000000513 -1210.09174531395 -0.000000000088 -1210.09174531399 -0.000000000046 -1210.09174531 15 1.196408103599e+03 -6.066598561261e+03 2.042482033147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=446919838. IVT= 199087 IEndB= 199087 NGot= 939524096 MDV= 499867529 LenX= 499867529 LenY= 499808039 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523479 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=446731889. 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 112 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.36D+02 9.54D+00. AX will form 112 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.34D+02 2.14D+00. 111 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 8.29D-01 1.43D-01. 111 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 5.28D-04 2.00D-03. 79 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 6.64D-08 3.33D-05. 15 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 7.15D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.26D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 541 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.496 -6.149 221.633 16.514 3.865 116.531 442.675 -6.230 437.295 41.993 11.361 189.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3319.900S 2017-09-13T19:18:54.000+02:00 -88.11129 -18.76394 -14.07983 -14.01799 -14.01455 -14.00681 -9.99310 -9.97477 -9.97256 -9.96148 -9.95721 -9.95649 -9.95511 -9.94472 -9.94399 -9.92994 -9.92376 -9.90329 -9.89393 -7.71247 -5.73609 -5.73058 -5.72130 -0.96252 -0.93189 -0.90618 -0.84119 -0.83697 -0.77231 -0.75384 -0.74336 -0.71456 -0.69093 -0.66642 -0.65414 -0.62837 -0.60816 -0.59532 -0.57273 -0.55288 -0.52731 -0.52525 -0.48608 -0.47734 -0.45927 -0.44913 -0.43920 -0.42817 -0.41464 -0.41126 -0.39866 -0.39472 -0.39107 -0.38875 -0.37816 -0.37326 -0.37228 -0.36628 -0.36131 -0.35726 -0.35407 -0.34622 -0.32437 -0.31517 -0.31122 -0.29915 -0.29138 -0.28709 -0.26406 -0.25670 -0.24838 -0.24209 -0.24126 -0.23759 -0.22899 -0.19869 -0.18752 -0.08806 -0.05887 -0.05012 -0.03336 -0.01723 -0.00078 0.01369 0.03259 0.04283 0.05293 0.06127 0.06764 0.07339 0.08466 0.09452 0.09842 0.10930 0.11250 0.11617 0.12072 0.12655 0.13256 0.13996 0.14456 0.15122 0.15370 0.15651 0.15834 0.16424 0.16670 0.16769 0.17473 0.17940 0.18191 0.19069 0.20310 0.20938 0.22031 0.22383 0.23551 0.24089 0.24309 0.24642 0.25031 0.25686 0.26540 0.26893 0.27648 0.28579 0.28752 0.29194 0.29817 0.30578 0.31426 0.32167 0.32924 0.33287 0.34880 0.35843 0.36045 0.36815 0.37750 0.38714 0.38758 0.40104 0.40180 0.40451 0.41361 0.42493 0.43273 0.43691 0.44255 0.45796 0.46376 0.47244 0.47603 0.49322 0.49955 0.50319 0.51176 0.52739 0.53017 0.54480 0.55310 0.55604 0.56307 0.59745 0.60265 0.60392 0.61476 0.61976 0.62649 0.64274 0.65728 0.66516 0.68989 0.70608 0.71919 0.74557 0.75868 0.77334 0.79138 0.82349 0.83572 0.84929 0.86688 0.88158 0.89419 0.90019 0.91126 0.91321 0.93174 0.93791 0.98068 0.99552 1.00583 1.02402 1.04774 1.05830 1.06542 1.07330 1.07780 1.08851 1.09139 1.09701 1.13036 1.14077 1.15533 1.17083 1.18175 1.19441 1.22092 1.24602 1.25784 1.27443 1.35004 1.40923 1.43149 1.48852 1.52447 1.55284 1.72773 5.11045 5.12147 5.19928 7.43542 8.51678 22.35104 22.39537 22.43533 22.46967 22.53196 22.53824 22.59275 22.61003 22.63607 22.64238 22.66659 22.67203 22.70351 31.47547 31.48657 31.56048 31.56587 41.52873 191.70126 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 Br S O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.016817 0.219290 -0.412720 -0.196884 0.036635 -0.041221 0.017911 -0.275350 -0.311483 0.580253 0.335114 -0.743992 -0.449034 -0.214211 -0.643420 -0.462453 0.219695 -0.413021 -0.782293 -0.804780 0.245802 0.274716 0.245765 0.228650 0.231138 0.339087 0.253479 0.257644 0.249380 0.250822 0.249369 0.245524 0.242576 0.224736 0.285913 0.240693 0.293488 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 Br S O N N N N C C C C C C C C C C C C C -0.016817 0.219290 -0.073633 -0.196884 0.036635 -0.041221 0.017911 -0.029548 -0.036767 0.580253 0.335114 -0.038439 -0.449034 -0.214211 0.117082 -0.211631 0.219695 -0.163651 -0.069458 0.015314 0.00000 2.02098971e-01 -1.53459768e+00 3.50574034e-01 2.81495633e+02 -6.14854706e+00 2.21633409e+02 1.65138292e+01 3.86479757e+00 1.16530933e+02 -4.1015 -2.4369 -0.0022 -0.0021 -0.0019 5.0080 16.5665 22.5119 26.4601 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 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 16.4622 22.3654 26.4111 39.7257 46.1756 73.3884 80.3469 96.3214 102.0521 107.5574 117.8608 124.5305 154.8407 159.5365 178.2309 209.2944 216.3483 225.5891 255.9729 277.0366 278.9997 287.7167 301.4814 333.6943 347.6818 392.9508 438.2475 456.6393 471.3220 492.0468 544.6731 574.3658 591.6667 621.2049 654.9076 657.1381 677.4962 696.8715 707.6414 763.5388 792.3400 877.9324 880.8954 919.3051 929.5117 947.9355 963.4259 984.2802 986.4221 1002.6755 1006.8252 1045.5901 1054.2011 1069.5330 1095.6650 1103.1832 1122.0990 1137.9391 1166.1308 1200.6782 1207.4125 1228.6182 1238.0502 1265.7198 1279.2160 1308.6145 1331.5068 1339.7808 1343.4533 1364.5278 1375.9609 1381.5994 1392.3625 1401.0387 1409.7985 1417.1021 1433.9513 1454.2494 1456.9848 1459.1953 1469.0115 1471.2781 1474.5857 1482.4432 1486.8087 1511.5961 1527.3473 1543.5157 2985.1923 2990.7125 2999.7234 3009.4659 3029.0797 3056.3551 3076.5341 3084.1408 3089.2148 3092.8017 3102.2526 3111.4014 3132.7273 3139.3696 3157.0910 3163.5492 3521.2195 5.5085 4.9675 3.3126 4.4423 4.9941 1.4452 2.1880 1.6323 2.2632 1.4876 2.5687 4.0251 4.4977 3.5319 2.8031 3.7153 2.6626 1.4256 3.3511 4.6335 4.2230 14.0808 4.0246 1.5772 1.7954 5.4562 4.7587 5.8993 5.7271 5.1722 5.3781 4.4916 5.2613 4.1668 11.7526 7.5831 8.1831 5.4367 5.9090 2.7421 3.5443 1.5730 2.2318 2.9670 1.4990 3.7482 3.0098 3.7964 1.2287 1.2773 2.1462 1.6124 2.9419 2.4013 1.8494 2.2677 1.3224 2.5886 2.6214 1.4557 9.2290 4.6924 1.7065 2.1419 1.9709 1.4444 2.7568 1.5618 1.4168 3.6727 2.2843 1.3058 1.4573 1.6646 1.7659 2.2416 1.0524 1.0732 1.0466 1.2966 1.1232 1.0509 1.0499 1.0718 1.1117 8.0254 6.9293 4.2609 1.0347 1.0367 1.0341 1.0839 1.0276 1.0855 1.0974 1.0994 1.1007 1.1025 1.1000 1.1009 1.0909 1.0948 1.1050 1.1063 1.0663 0.0009 0.0015 0.0014 0.0041 0.0063 0.0046 0.0083 0.0089 0.0139 0.0101 0.0210 0.0368 0.0635 0.0530 0.0525 0.0959 0.0734 0.0427 0.1294 0.2095 0.1937 0.6868 0.2155 0.1035 0.1279 0.4964 0.5385 0.7248 0.7496 0.7378 0.9401 0.8730 1.0852 0.9474 2.9699 1.9294 2.2130 1.5556 1.7434 0.9419 1.3110 0.7143 1.0204 1.4774 0.7631 1.9844 1.6460 2.1670 0.7044 0.7566 1.2818 1.0386 1.9263 1.6184 1.3081 1.6261 0.9810 1.9749 2.1003 1.2365 7.9271 4.1733 1.5411 2.0217 1.9002 1.4574 2.8797 1.6517 1.5066 4.0291 2.5481 1.4686 1.6646 1.9251 2.0679 2.6522 1.2750 1.3373 1.3090 1.6266 1.4281 1.3403 1.3451 1.3877 1.4479 10.8041 9.5240 5.9809 5.4327 5.4631 5.4822 5.7837 5.5552 5.9742 6.1201 6.1615 6.1887 6.2132 6.2374 6.2793 6.3078 6.3575 6.4891 6.5232 7.7893 0.1761 0.3703 2.3363 0.2619 2.1643 0.2111 1.5241 3.6016 0.5780 1.3434 0.2059 0.7141 0.7254 0.3980 1.4732 4.1530 0.8077 1.1692 5.3091 5.2520 0.3770 0.6860 3.3321 64.8091 75.0230 28.1722 21.2920 4.4202 4.4869 12.2221 2.1523 4.9767 2.9107 1.5406 0.5697 5.4105 0.4653 2.3831 5.5129 7.3246 37.0011 7.8639 24.4883 20.5712 1.0568 68.1123 9.2281 24.6783 8.5272 4.2685 16.1491 15.0722 8.9672 11.4515 0.7405 40.1381 1.6226 8.2786 138.7735 18.7126 73.4220 2.3171 9.4956 23.5130 11.7499 4.3003 40.0936 10.2656 7.6115 49.4450 64.6706 33.8396 21.0276 7.5568 6.4329 61.3000 14.7661 31.0620 15.4348 28.1342 25.2818 12.5515 25.2704 11.4779 35.9297 64.5765 14.2755 10.9816 19.8918 14.9488 28.5754 5.3101 21.6877 7.1819 12.2356 32.4215 26.2267 12.2517 17.3112 9.2436 34.0031 9.3901 7.3812 7.3589 11.8216 35 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.02 0.10 0.03 0.00 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