Gaussian 09 GINC-KIMIK2068 CBGUSER 000189966 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.10329999999976 0 1 AuxInfo=1/0/N:18,17,19,20,15,13,14,16,11,10,12,8,5,7,4,9,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:32BrN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s2s7;s6;s8s10;s1s4;s5;s7;s8;s9;s13;s15s17;s14;s16s19;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21376.inp" -scrdir="/scratch/" chk=000189966.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 000189966 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 79 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 78.9183361 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 3 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 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 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 12 6 9 4 5 6 7 12 8 13 10 9 14 11 15 16 11 21 22 23 24 17 25 19 26 18 27 20 28 18 29 30 20 31 32 1.9712 1.3417 1.375 1.4003 1.4695 1.4534 1.4338 1.4929 1.4202 1.4129 1.4625 1.4279 1.4367 1.4557 1.4125 1.4402 1.3466 1.093 1.0909 1.1092 1.1076 1.3892 1.0889 1.369 1.0902 1.3871 1.0898 1.3659 1.0914 1.4048 1.0897 1.0885 1.4308 1.0896 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 7 3 3 8 2 2 3 4 4 9 5 5 11 2 2 7 6 6 11 8 8 10 1 1 1 4 4 23 5 5 17 7 7 19 8 8 18 9 9 20 13 13 18 15 15 17 14 14 20 16 16 19 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 5 6 6 7 12 12 8 13 13 3 10 10 9 14 14 11 15 15 7 16 16 11 21 21 10 22 22 4 23 24 23 24 24 17 25 25 19 26 26 18 27 27 20 28 28 18 29 29 17 30 30 20 31 31 19 32 32 118.8036 126.9294 116.5654 116.4776 119.7784 122.8337 117.2363 119.3454 123.3577 117.2349 123.7146 115.7827 120.3866 118.5163 124.1598 117.3234 120.3536 120.4569 119.0585 121.5829 117.7297 120.6352 120.5423 116.6104 122.8188 120.7806 117.6518 121.5102 111.8129 106.2419 107.1935 111.3625 113.3961 106.4028 121.5052 120.3366 118.0997 121.0867 119.4059 119.5045 120.5532 119.3489 120.0914 119.7532 117.8238 122.4228 120.4063 119.918 119.6725 119.3408 120.621 120.0218 120.9239 120.7391 118.3368 120.2287 121.1382 118.6329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 5 5 6 6 4 4 6 6 4 4 5 5 3 3 12 12 3 3 3 7 7 7 3 3 13 13 3 3 8 8 2 2 3 3 4 4 14 14 4 4 9 9 5 5 15 15 5 5 11 11 2 2 7 7 6 6 21 21 5 5 25 25 7 7 26 26 8 8 27 27 9 9 28 28 13 13 29 29 14 14 31 31 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 6 6 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 8 8 8 8 13 13 13 13 10 10 10 10 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 11 11 11 11 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 3 10 7 16 7 12 7 12 8 13 8 13 2 10 2 10 9 14 9 14 1 23 24 1 23 24 11 15 11 15 17 25 17 25 11 21 11 21 2 16 2 16 19 26 19 26 10 22 10 22 18 27 18 27 20 28 20 28 8 22 8 22 18 29 18 29 20 31 20 31 17 30 17 30 19 32 19 32 15 30 15 30 16 32 16 32 3.2227 -172.8632 5.1019 -177.5115 -172.1237 12.4776 9.8671 -165.5316 -161.1801 21.7666 16.8306 -160.2228 -10.7551 165.159 171.0228 -13.0632 -2.4194 177.3288 173.2328 -7.019 -107.5715 133.7408 13.7663 76.92 -41.7677 -161.7422 -9.4774 174.7229 167.7547 -8.045 -176.0051 6.8284 6.8837 -170.2828 177.7072 -0.4074 1.4812 -176.6334 -5.5204 177.1681 174.7141 -2.5974 -177.5886 1.7935 2.1623 -178.4555 -2.6719 -179.9569 173.1861 -4.0989 3.7657 -177.1547 -172.0879 6.9916 -176.0144 3.8461 1.3982 -178.7413 6.6824 -176.1385 -175.3235 1.8556 -1.3403 179.3111 175.8875 -3.4611 -0.5067 179.3334 -179.8883 -0.0482 2.001 -179.4753 -177.0717 1.452 0.3393 -179.8207 -179.5146 0.3254 -3.2367 178.2306 176.1134 -2.4192 -0.7939 179.3621 179.3622 -0.4818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 192 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 32 32 32 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= 10296 NPrTT= 52767 LenC2= 9348 LenP2D= 31161. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 3.26D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01139 0.01449 0.01511 0.01578 0.01605 0.01654 0.01685 0.01701 0.01764 0.01794 0.01908 0.01918 0.01959 0.01993 0.02036 0.02048 0.02058 0.02075 0.02093 0.02114 0.02133 0.02152 0.02175 0.02186 0.02277 0.02302 0.04369 0.05794 0.08640 0.12545 0.15405 0.15976 0.15987 0.15989 0.15995 0.15996 0.15999 0.16000 0.16011 0.16152 0.16235 0.16587 0.21821 0.21998 0.22076 0.22402 0.22615 0.22766 0.24219 0.24559 0.24578 0.24672 0.24801 0.24983 0.25953 0.31504 0.32352 0.32495 0.32972 0.33858 0.34468 0.34639 0.34717 0.34768 0.34838 0.34848 0.34858 0.34876 0.34968 0.35053 0.35365 0.36678 0.37746 0.38171 0.38465 0.39316 0.40497 0.40946 0.41577 0.42335 0.43103 0.45164 0.46306 0.48008 0.48857 0.49352 0.51055 0.53410 0.55173 0.67188 RFO step: Lambda=-3.60867564D-06. 1 2 3 0.00219787 0.00000231 0.00000000 0.00000154 0.00000079 0.00000079 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 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 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 3.93203 2.57259 2.59450 2.70580 2.78892 2.77098 2.72981 2.82814 2.73212 2.70226 2.73973 2.74341 2.71509 2.73923 2.69351 2.71280 2.59604 2.06625 2.07114 2.07534 2.07175 2.65514 2.06372 2.63736 2.06743 2.64888 2.07167 2.63116 2.06735 2.68128 2.06958 2.06917 2.70832 2.06993 2.06954 2.06780 2.20436 2.02938 2.04841 2.08025 2.14559 2.05015 2.07861 2.16179 2.04134 2.16908 2.01430 2.09869 2.07149 2.15515 2.05654 2.10005 2.09771 2.08399 2.13137 2.05496 2.09589 2.11291 2.02930 2.14063 2.10797 2.06653 2.10755 1.99490 1.77498 1.80839 1.95516 1.98731 1.92700 2.12543 2.10084 2.05427 2.11072 2.09668 2.07450 2.11505 2.06895 2.09887 2.10180 2.04708 2.13429 2.10379 2.08337 2.09584 2.07784 2.10369 2.10101 2.10904 2.08784 2.08625 2.09233 2.10102 2.08983 0.02176 -3.06903 0.09306 -3.09563 -3.00459 0.26903 0.18718 -2.82238 -2.88022 0.32095 0.21071 -2.87131 -0.16286 2.92562 3.02427 -0.17044 -0.08696 3.05042 2.92978 -0.21602 -1.81766 2.45841 0.25622 1.45382 -0.55329 -2.75549 -0.10691 3.09271 2.97919 -0.10438 -3.11028 0.11119 0.08971 -2.97200 3.11272 -0.00154 0.01971 -3.09454 -0.06067 3.12910 3.08490 -0.00852 -3.12566 -0.03925 0.01175 3.09817 -0.04874 -3.13963 3.03529 -0.05560 0.04414 -3.12412 -3.03997 0.07496 -3.09367 0.04313 0.00183 3.13862 0.09313 -3.10036 -3.07757 0.01212 -0.01290 -3.13380 3.05086 -0.07004 -0.00828 3.12110 -3.09539 0.03399 0.03555 3.13869 -3.07892 0.02422 0.00198 -3.13908 -3.13457 0.00756 -0.05166 3.12832 3.06909 -0.03411 0.00120 -3.14092 -3.12819 0.01287 0.00008 0.00006 0.00007 0.00056 0.00051 0.00036 0.00015 0.00031 0.00026 0.00035 -0.00007 0.00004 0.00017 0.00005 0.00014 -0.00001 0.00028 0.00003 0.00009 -0.00005 -0.00012 0.00030 -0.00002 0.00028 0.00006 0.00025 0.00009 0.00037 0.00003 0.00025 0.00007 0.00010 0.00024 0.00008 0.00008 0.00003 0.00030 -0.00020 -0.00010 -0.00004 0.00043 -0.00039 -0.00008 0.00019 -0.00012 0.00010 -0.00015 0.00005 0.00009 -0.00016 0.00007 0.00006 0.00011 -0.00017 0.00002 -0.00006 0.00004 0.00006 -0.00013 0.00007 -0.00001 -0.00006 0.00007 0.00009 -0.00006 0.00002 -0.00007 0.00004 -0.00003 0.00001 0.00004 -0.00005 -0.00004 -0.00005 0.00009 0.00001 -0.00002 0.00001 0.00001 -0.00009 0.00008 0.00003 -0.00001 -0.00001 -0.00004 0.00002 0.00003 -0.00003 0.00008 -0.00005 -0.00005 0.00009 -0.00004 0.00002 0.00006 0.00003 0.00001 -0.00003 0.00003 0.00000 0.00006 0.00008 0.00010 0.00005 0.00007 -0.00002 -0.00007 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00009 -0.00003 0.00004 -0.00005 0.00001 0.00007 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00005 -0.00002 -0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00278 0.00015 0.00015 0.00022 0.00033 0.00040 0.00007 0.00122 0.00028 0.00013 -0.00029 0.00026 -0.00001 -0.00012 0.00011 -0.00026 0.00035 0.00008 0.00008 -0.00002 -0.00008 0.00026 0.00002 0.00042 0.00000 0.00018 0.00011 0.00044 0.00006 0.00012 0.00008 0.00010 -0.00008 0.00009 0.00006 -0.00010 0.00019 -0.00009 -0.00012 0.00000 0.00010 -0.00010 -0.00024 0.00011 0.00011 0.00000 0.00008 -0.00013 0.00004 -0.00003 -0.00001 0.00008 -0.00009 -0.00001 0.00001 -0.00008 0.00005 0.00011 -0.00019 0.00007 -0.00011 0.00007 0.00002 0.00040 0.00113 0.00134 -0.00114 -0.00103 -0.00031 -0.00014 -0.00007 0.00021 -0.00005 0.00017 -0.00011 0.00001 -0.00001 -0.00001 0.00006 -0.00021 0.00016 0.00005 -0.00006 0.00000 0.00001 -0.00006 0.00004 0.00004 0.00004 -0.00007 -0.00009 0.00011 -0.00002 0.00125 0.00211 0.00059 0.00005 -0.00061 -0.00069 -0.00006 -0.00014 0.00256 0.00286 0.00200 0.00231 -0.00151 -0.00241 -0.00102 -0.00192 0.00170 0.00133 0.00179 0.00142 -0.00215 -0.00306 -0.00084 -0.00223 -0.00315 -0.00093 -0.00070 -0.00025 -0.00099 -0.00053 -0.00007 -0.00007 0.00024 0.00024 -0.00037 -0.00018 0.00046 0.00065 -0.00206 -0.00151 -0.00171 -0.00116 0.00124 0.00130 0.00087 0.00094 -0.00080 -0.00040 -0.00125 -0.00086 0.00046 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-0.00054 0.00029 -0.00009 0.00076 0.00038 0.00072 0.00032 0.00019 -0.00021 0.00077 0.00002 0.00062 -0.00012 0.00031 0.00066 -0.00009 0.00025 -0.00004 0.00007 0.00000 0.00011 0.00004 -0.00014 0.00043 0.00025 0.00031 0.00012 0.00072 0.00054 -0.00034 -0.00016 -0.00069 -0.00051 -0.00039 -0.00020 -0.00049 -0.00031 3.93140 2.57275 2.59474 2.70646 2.78966 2.77166 2.73015 2.82920 2.73256 2.70280 2.73957 2.74364 2.71538 2.73942 2.69379 2.71268 2.59663 2.06633 2.07137 2.07524 2.07152 2.65571 2.06383 2.63793 2.06755 2.64940 2.07191 2.63185 2.06744 2.68182 2.06975 2.06941 2.70877 2.07012 2.06974 2.06770 2.20457 2.02925 2.04831 2.08011 2.14605 2.04981 2.07834 2.16198 2.04141 2.16916 2.01428 2.09854 2.07162 2.15485 2.05671 2.10012 2.09779 2.08381 2.13145 2.05480 2.09595 2.11306 2.02871 2.14107 2.10788 2.06627 2.10787 1.99535 1.77523 1.80888 1.95460 1.98706 1.92674 2.12524 2.10086 2.05441 2.11054 2.09649 2.07486 2.11502 2.06888 2.09897 2.10183 2.04661 2.13473 2.10388 2.08329 2.09582 2.07780 2.10367 2.10107 2.10904 2.08813 2.08595 2.09224 2.10138 2.08957 0.02233 -3.06662 0.09379 -3.09544 -3.00565 0.26813 0.18699 -2.82241 -2.87743 0.32398 0.21261 -2.86916 -0.16370 2.92286 3.02421 -0.17241 -0.08563 3.05119 2.93103 -0.21534 -1.81850 2.45734 0.25618 1.45313 -0.55422 -2.75538 -0.10749 3.09261 2.97839 -0.10470 -3.11052 0.11136 0.08973 -2.97158 3.11162 -0.00252 0.02037 -3.09377 -0.06235 3.12798 3.08374 -0.00911 -3.12459 -0.03820 0.01227 3.09866 -0.04953 -3.13970 3.03403 -0.05615 0.04443 -3.12421 -3.03921 0.07534 -3.09295 0.04345 0.00201 3.13841 0.09390 -3.10034 -3.07695 0.01200 -0.01258 -3.13314 3.05077 -0.06978 -0.00832 3.12116 -3.09539 0.03410 0.03559 3.13855 -3.07849 0.02447 0.00228 -3.13895 -3.13385 0.00810 -0.05199 3.12817 3.06841 -0.03462 0.00082 -3.14113 -3.12868 0.01256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000562 0.000120 0.009452 0.002198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.974708e-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 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 12 6 9 4 5 6 7 12 8 13 10 9 14 11 15 16 11 21 22 23 24 17 25 19 26 18 27 20 28 18 29 30 20 31 32 2.0807 1.3614 1.373 1.4318 1.4758 1.4663 1.4446 1.4966 1.4458 1.43 1.4498 1.4518 1.4368 1.4495 1.4253 1.4356 1.3738 1.0934 1.096 1.0982 1.0963 1.405 1.0921 1.3956 1.094 1.4017 1.0963 1.3923 1.094 1.4189 1.0952 1.095 1.4332 1.0954 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 6 4 4 5 3 3 7 3 3 8 2 2 3 4 4 9 5 5 11 2 2 7 6 6 11 8 8 10 1 1 1 4 4 23 5 5 17 7 7 19 8 8 18 9 9 20 13 13 18 15 15 17 14 14 20 16 16 19 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 5 6 6 7 12 12 8 13 13 3 10 10 9 14 14 11 15 15 7 16 16 11 21 21 10 22 22 4 23 24 23 24 24 17 25 25 19 26 26 18 27 27 20 28 28 18 29 29 17 30 30 20 31 31 19 32 32 118.4764 126.3006 116.2752 117.3655 119.1896 122.9331 117.4647 119.0954 123.8614 116.9604 124.279 115.4111 120.246 118.6879 123.4807 117.831 120.3239 120.1897 119.4038 122.1188 117.7405 120.0856 121.061 116.2703 122.6491 120.7778 118.4036 120.7538 114.2992 101.6987 103.6132 112.0223 113.8642 110.4091 121.7782 120.3695 117.7008 120.9352 120.1307 118.8602 121.1834 118.5423 120.2566 120.4244 117.2889 122.2861 120.5383 119.3681 120.083 119.0513 120.5325 120.3792 120.8388 119.6243 119.5332 119.8819 120.3795 119.7386 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 6 6 5 5 6 6 4 4 6 6 4 4 5 5 3 3 12 12 3 3 3 7 7 7 3 3 13 13 3 3 8 8 2 2 3 3 4 4 14 14 4 4 9 9 5 5 15 15 5 5 11 11 2 2 7 7 6 6 21 21 5 5 25 25 7 7 26 26 8 8 27 27 9 9 28 28 13 13 29 29 14 14 31 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 6 6 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 8 8 8 8 13 13 13 13 10 10 10 10 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 11 11 11 11 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 3 10 7 16 7 12 7 12 8 13 8 13 2 10 2 10 9 14 9 14 1 23 24 1 23 24 11 15 11 15 17 25 17 25 11 21 11 21 2 16 2 16 19 26 19 26 10 22 10 22 18 27 18 27 20 28 20 28 8 22 8 22 18 29 18 29 20 31 20 31 17 30 17 30 19 32 19 32 15 30 15 30 16 32 16 1.2468 -175.8426 5.332 -177.3665 -172.1505 15.4142 10.7246 -161.7107 -165.0245 18.3888 12.0726 -164.5141 -9.3309 167.6256 173.278 -9.7655 -4.9826 174.7763 167.864 -12.3771 -104.1443 140.8564 14.6801 83.2979 -31.7014 -157.8777 -6.1252 177.199 170.6951 -5.9807 -178.206 6.3706 5.1402 -170.2832 178.3456 -0.0883 1.1295 -177.3043 -3.4759 179.2844 176.7515 -0.4882 -179.0873 -2.2487 0.6735 177.5121 -2.7928 -179.8876 173.909 -3.1857 2.5291 -178.999 -174.1773 4.2947 -177.2541 2.4711 0.1046 179.8298 5.3362 -177.6376 -176.3318 0.6945 -0.739 -179.5533 174.8015 -4.0129 -0.4747 178.8256 -177.3528 1.9475 2.0367 179.8338 -176.4092 1.3879 0.1133 -179.8558 -179.5977 0.4331 -2.9598 179.2396 175.8461 -1.9545 0.069 -179.9617 -179.2319 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.10329999999976 AuxInfo=1/0/N:18,17,19,20,15,13,14,16,11,10,12,8,5,7,4,9,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:32BrN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s2s7;s6;s8s10;s1s4;s5;s7;s8;s9;s13;s15s17;s14;s16s19;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.486689 0.000000 3.865389 2.465168 0.000000 2.881181 2.836287 1.400288 0.000000 4.246909 3.743912 1.469530 2.567695 0.000000 5.111977 1.341652 1.453395 2.427653 2.485229 0.000000 3.495923 2.446600 2.451695 1.433789 3.846647 2.771565 0.000000 5.663390 4.176571 2.494376 3.801285 1.420162 2.838618 4.935084 0.000000 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21384 0.77219 1.35064 1.16047 1.14458 0.52541 0.37266 0.35335 0.03086 0.02255 0.02492 1.15973 0.83024 0.88518 0.77167 0.94718 1.14585 0.83936 -0.09737 0.25357 0.27752 1.17430 0.81368 0.74928 0.48412 0.92085 0.91818 0.78218 -0.14910 -0.08349 0.20204 1.17433 0.81372 0.75182 0.38261 0.92939 0.88245 0.78955 -0.15378 -0.08977 0.16299 1.17429 0.81371 0.74895 0.47188 0.90742 0.92865 0.79111 -0.12661 -0.10615 0.19774 1.17436 0.81377 0.76539 0.41929 0.89276 0.92259 0.77011 0.09024 0.10328 0.20592 1.17430 0.81374 0.75235 0.44652 0.92162 0.91302 0.79397 -0.12282 -0.17734 0.19502 1.17432 0.81377 0.75440 0.45148 0.93198 0.91837 0.77103 -0.18635 -0.21483 0.20218 1.17435 0.81376 0.76509 0.40493 0.91410 0.89299 0.78583 -0.00404 0.15698 0.21239 1.17437 0.81395 0.75410 0.54457 0.93314 0.93362 0.75650 0.01363 0.18407 0.22124 1.17436 0.81393 0.75359 0.56616 0.95409 0.91640 0.75787 0.17926 0.08714 0.24054 1.17434 0.81403 0.70836 0.97184 0.97867 0.81800 0.83582 0.42771 0.09191 0.20167 1.17433 0.81390 0.75292 0.54893 0.94359 0.92732 0.76603 0.08163 0.11847 0.22593 1.17433 0.81395 0.75278 0.54804 0.92419 0.93449 0.77669 0.01144 0.17788 0.24469 1.17435 0.81396 0.75208 0.55966 0.92522 0.94231 0.76391 0.10585 0.17457 0.24543 1.17438 0.81397 0.75665 0.53031 0.91370 0.94531 0.76283 0.04775 0.15071 0.22157 1.17437 0.81408 0.75389 0.52694 0.92744 0.93519 0.76338 0.00641 0.14026 0.23706 1.17438 0.81410 0.75474 0.53166 0.94652 0.92099 0.75656 0.14555 -0.02537 0.22754 1.17438 0.81406 0.75446 0.53951 0.94560 0.91230 0.76329 0.09316 0.05813 0.22100 1.17439 0.81410 0.75580 0.53963 0.95203 0.90639 0.76290 0.12370 -0.02624 0.22419 0.51221 0.21621 0.51760 0.23655 0.50714 0.18312 0.50656 0.15848 0.51729 0.21771 0.51863 0.22273 0.51883 0.23380 0.51330 0.21762 0.51834 0.24231 0.51892 0.24372 0.51841 0.24741 0.51803 0.24420 0.9920 -0.4225 1.4441 1.8022 -101.6300 -123.3488 -128.7144 3.0355 -0.0490 -2.9893 16.2677 -5.4511 -10.8167 3.0355 -0.0490 -2.9893 14.3800 149.9644 11.0894 28.5345 39.8219 2.4755 3.7151 33.6142 7.9824 11.9832 -4680.1796 -2692.8799 -245.9402 -92.1294 19.9945 -71.0243 -17.8913 -25.1164 -28.3019 -1243.8534 -1058.6669 -481.8481 -19.8944 -12.6779 -27.3563 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 0 310.10329999999976 AuxInfo=1/0/N:18,17,19,20,15,13,14,16,11,10,12,8,5,7,4,9,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:32BrN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s2s7;s6;s8s10;s1s4;s5;s7;s8;s9;s13;s15s17;s14;s16s19;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.724165 0.000000 3.994893 2.500414 0.000000 3.021938 2.877996 1.431848 0.000000 4.294270 3.793210 1.475834 2.594295 0.000000 5.287043 1.361358 1.466338 2.461550 2.513510 0.000000 3.713020 2.472254 2.480813 1.444554 3.877828 2.796377 0.000000 5.728299 4.222613 2.518622 3.860605 1.445774 2.865878 4.990652 0.000000 5.060390 1.372952 2.841979 2.491531 4.306523 2.349603 1.451752 5.091161 0.000000 6.492307 2.376781 2.528590 3.790773 2.883863 1.449802 4.239911 2.454865 3.644644 0.000000 6.674986 3.648636 2.898708 4.310198 2.511497 2.458533 5.112642 1.449540 4.801699 1.373766 0.000000 2.080743 4.351286 2.572930 1.496588 3.137100 3.849877 2.514092 4.522475 3.835416 5.049950 5.302400 0.000000 3.676685 5.028102 2.564115 3.142803 1.429973 3.843017 4.551005 2.451472 5.298071 4.298069 3.784649 3.059006 0.000000 3.668214 3.748780 3.820878 2.537899 5.118777 4.229439 1.436763 6.334102 2.473756 5.670204 6.539337 2.942843 5.548257 0.000000 6.455313 5.644391 3.827556 5.064707 2.488856 4.289636 6.302931 1.425346 6.499791 3.739684 2.482242 5.457121 2.814205 7.589867 0.000000 6.048934 2.404294 4.276285 3.808409 5.737027 3.649840 2.501569 6.472036 1.435551 4.778419 6.043740 5.008731 6.708620 2.842322 7.889563 0.000000 4.738106 6.251447 3.848123 4.535874 2.476923 4.979250 5.950725 2.829151 6.647225 5.123179 4.273275 4.328108 1.405040 6.939854 2.430967 8.067215 0.000000 6.058210 6.522113 4.354004 5.346394 2.879109 5.171000 6.714533 2.462812 7.173891 4.909812 3.773791 5.387515 2.452193 7.858780 1.401729 8.598500 1.418871 0.000000 4.922758 4.204515 4.942159 3.805014 6.328961 5.030595 2.464487 7.447027 2.833351 6.418608 7.457392 4.335146 6.869256 1.395633 8.766316 2.445611 8.270334 9.135637 0.000000 5.995871 3.682304 5.133162 4.312518 6.596784 4.802890 2.868932 7.512417 2.454348 6.047653 7.249384 5.208660 7.378269 2.460185 8.904332 1.392350 8.776220 9.471039 1.433183 0.000000 7.418261 2.530225 3.491238 4.618700 3.975582 2.168120 4.797293 3.464989 3.900540 1.093412 2.168760 5.960209 5.387571 6.179200 4.644060 4.774514 6.191494 5.892524 6.728387 6.130656 0.000000 7.726669 4.526922 3.993670 5.401400 3.491076 3.458521 6.173922 2.194038 5.764204 2.151344 1.096001 6.362449 4.640119 7.604541 2.685761 6.928597 4.877656 4.083125 8.479237 8.187622 2.524210 0.000000 2.542099 4.765530 3.405521 2.162972 4.119037 4.495659 2.662247 5.439805 4.035962 5.747396 6.112212 1.098221 4.100573 2.644657 6.397300 5.007092 5.311470 6.349950 3.952017 4.977819 6.570662 7.160992 0.000000 2.570064 4.887078 2.740243 2.183869 2.797689 4.123483 3.438327 4.094875 4.621337 5.094185 5.070667 1.096321 2.472246 4.008472 4.819900 5.889766 3.560444 4.611378 5.391545 6.206455 6.086551 6.062211 1.802146 0.000000 2.639203 5.231464 2.821213 2.897309 2.194650 4.231718 4.249488 3.449454 5.223152 4.970931 4.679931 2.479704 1.092072 5.019693 3.901396 6.565867 2.143200 3.423144 6.369957 7.048599 6.037594 5.609531 3.520690 2.049941 0.000000 2.980138 4.658661 4.209900 2.795147 5.313931 4.918220 2.199836 6.644861 3.473636 6.353900 7.062859 2.615662 5.468877 1.094035 7.785465 3.935316 6.806412 7.864645 2.149109 3.443095 6.981202 8.148810 2.132954 3.674518 4.776931 0.000000 7.542397 6.206389 4.690742 6.001679 3.472426 4.895309 7.162609 2.174091 7.202359 4.047420 2.678934 6.484008 3.909986 8.498745 1.096283 8.544443 3.430117 2.171469 9.618738 9.644677 4.771176 2.414611 7.393438 5.853641 4.996063 8.763200 0.000000 7.044962 2.588040 4.867569 4.657653 6.274569 3.945040 3.473811 6.807547 2.167417 4.811038 6.157733 5.957349 7.371152 3.935704 8.227671 1.093994 8.679593 9.070096 3.455149 2.182364 4.559414 6.923834 6.013846 6.771193 7.343844 5.028908 8.769165 0.000000 4.757249 7.175290 4.725815 5.198970 3.460220 5.952073 6.610103 3.923386 7.445016 6.189081 5.365442 4.732793 2.163981 7.448939 3.424979 8.842154 1.095173 2.184126 8.807633 9.440011 7.261922 5.951802 5.663284 3.935954 2.450742 7.170018 4.338816 9.521155 0.000000 6.924870 7.591186 5.448679 6.420144 3.973942 6.235506 7.800240 3.456156 8.267214 5.874149 4.652688 6.372100 3.443872 8.921550 2.173302 9.690568 2.187121 1.094956 10.212107 10.564843 6.806478 4.772718 7.311275 5.535609 4.321225 8.883944 2.510491 10.147744 2.521781 0.000000 5.295675 5.299659 5.923225 4.692513 7.261172 6.105500 3.454138 8.440001 3.928627 7.504214 8.517047 4.974483 7.677211 2.158457 9.726046 3.431977 9.062863 10.010545 1.095361 2.191227 7.823090 9.549415 4.444021 6.037132 7.076161 2.465366 10.611644 4.359297 9.514133 11.071356 0.000000 6.974381 4.565440 6.200904 5.407646 7.667455 5.773250 3.963944 8.539795 3.451052 6.940439 8.193891 6.274217 8.465829 3.444604 9.942469 2.163398 9.862663 10.542846 2.193287 1.095152 6.904954 9.089613 5.983475 7.280931 8.128339 4.334040 10.651332 2.530637 10.525363 11.637185 2.516391 0.000000 0.3531279 0.2420612 0.1464271 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= 219 219 220 221 221 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10296 NPrTT= 52767 LenC2= 9334 LenP2D= 31018. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 3.19D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 219 219 219 219 219 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -760.016580316154 -760.096636295380 -0.080055979226 -760.213201514212 -0.116565218832 -760.000032549716 0.213168964496 -760.223780922408 -0.223748372691 -760.246427090180 -0.022646167772 -760.246748585284 -0.000321495104 -760.246808849613 -0.000060264329 -760.246811320405 -0.000002470792 -760.246811695973 -0.000000375568 -760.246811771650 -0.000000075678 -760.246811777594 -0.000000005944 -760.246811777777 -0.000000000183 -760.246811777822 -0.000000000045 -760.246811777823 -0.000000000001 -760.246811778 15 7.482249711589e+02 -4.478353116294e+03 1.610697819931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172689. IVT= 173189 IEndB= 173189 NGot= 402653184 MDV= 79251971 LenX= 79251971 LenY= 79200905 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.90283871e-01 -1.66241818e-01 5.68160425e-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 35 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 -0.000453175 -0.019397658 -0.014116391 -0.014247596 0.007681871 -0.001355013 0.012351550 0.010826173 -0.004944609 -0.008001646 -0.010303825 0.003348916 -0.009713841 -0.004089905 0.000752674 0.009794926 0.008738498 0.001162486 -0.004793967 -0.005160885 0.002896491 0.001225621 0.017321007 0.001100377 -0.002051593 0.015051889 -0.005162319 -0.026714280 0.000914586 -0.004484484 0.023605844 -0.008130760 0.005259908 0.007342285 0.006025046 0.026041248 -0.007307726 -0.009373505 0.000344110 0.019637484 -0.008515643 0.005790184 0.002513733 0.006022914 0.001118621 0.018767533 0.012122588 -0.002100156 0.006473420 -0.008845268 -0.002229497 0.010664572 -0.003871325 0.001694003 -0.018184368 0.005283436 -0.002090059 -0.017072536 -0.012065648 0.001146161 -0.001479491 -0.000270735 0.000089871 0.002213650 0.002952198 -0.000230076 0.000006280 0.000333341 -0.006321494 -0.005528948 0.001010213 -0.004503395 -0.001108234 -0.001809042 -0.001383747 -0.000743806 -0.002684692 -0.000581616 0.001894044 0.004058882 -0.000313636 0.001035456 0.001858520 0.000182964 0.000772852 -0.003641880 -0.001232048 0.004621963 -0.000457495 -0.000064289 -0.002090406 -0.003658709 0.000890538 -0.003429597 0.002075816 -0.000705724 0.026714280 0.008435013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -760.255828839862 -760.256028686050 -0.000199846188 -760.256026070738 0.000002615312 -760.256030142202 -0.000004071464 -760.256030563943 -0.000000421741 -760.256030680484 -0.000000116541 -760.256030688516 -0.000000008032 -760.256030689701 -0.000000001185 -760.256030689787 -0.000000000086 -760.256030689802 -0.000000000015 -760.256030689804 -0.000000000003 -760.256030690 11 7.475007614940e+02 -4.450077405571e+03 1.596920720160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172689. IVT= 173189 IEndB= 173189 NGot= 402653184 MDV= 79251971 LenX= 79251971 LenY= 79200905 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= 25425 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.004376 -9.964305 -9.954809 -9.950142 -9.949739 -9.944299 -9.935523 -9.935019 -9.930457 -9.920639 -9.919515 -9.919238 -9.918914 -9.918580 -9.917820 -9.916999 -9.915145 -9.913828 -9.912683 -0.877960 -0.805683 -0.788823 -0.769601 -0.747475 -0.730064 -0.705995 -0.693099 -0.671963 -0.666818 -0.644445 -0.596855 -0.588192 -0.561560 -0.549948 -0.535576 -0.514326 -0.489364 -0.472362 -0.462857 -0.441849 -0.438186 -0.422665 -0.407902 -0.403147 -0.395692 -0.394245 -0.384929 -0.384075 -0.373607 -0.369067 -0.358380 -0.351808 -0.347412 -0.329268 -0.321589 -0.319952 -0.313076 -0.301756 -0.283514 -0.281015 -0.256608 -0.248307 -0.245513 -0.237252 -0.217149 -0.213449 -0.200420 -0.119897 -0.081108 -0.065855 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2.422518 2.829969 2.868058 2.815672 2.794516 2.915770 2.993270 2.989525 2.952778 2.965650 2.835112 2.743345 2.814962 2.904074 2.987921 2.656922 2.657399 2.713037 2.708934 2.814195 2.854548 2.888632 2.824040 2.978175 2.988126 2.935719 2.847188 2.803705 2.873608 3.050804 2.928429 4.006759 3.233676 57.410855 57.407772 57.408147 57.409534 57.399567 57.400493 57.410030 57.393340 57.413468 57.403282 57.403362 57.401247 57.402184 57.402502 57.393144 57.387465 57.378935 57.385896 80.067068 7.475007614940D+02 PT2619.300S 2017-10-23T23:18:23.000+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 Br 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 0.028536 -0.012912 0.187969 0.356686 0.199003 -0.157721 0.289623 0.383643 -0.116364 -0.329194 -0.443340 -1.022351 -0.353041 -0.358474 -0.457340 -0.317180 -0.279010 -0.246663 -0.275868 -0.226885 0.271580 0.245850 0.309741 0.334956 0.265004 0.258639 0.247369 0.269078 0.239350 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.00438 -9.96430 -9.95481 -9.95014 -9.94974 -9.94430 -9.93552 -9.93502 -9.93046 -9.92064 -9.91951 -9.91924 -9.91891 -9.91858 -9.91782 -9.91700 -9.91515 -9.91383 -9.91268 -0.87796 -0.80568 -0.78882 -0.76960 -0.74748 -0.73006 -0.70599 -0.69310 -0.67196 -0.66682 -0.64444 -0.59685 -0.58819 -0.56156 -0.54995 -0.53558 -0.51433 -0.48936 -0.47236 -0.46286 -0.44185 -0.43819 -0.42266 -0.40790 -0.40315 -0.39569 -0.39425 -0.38493 -0.38407 -0.37361 -0.36907 -0.35838 -0.35181 -0.34741 -0.32927 -0.32159 -0.31995 -0.31308 -0.30176 -0.28351 -0.28102 -0.25661 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-0.05897 -0.23432 0.52663 -0.41222 -0.72961 0.32381 0.11754 0.38767 -0.06619 -0.50157 0.39420 0.01420 -0.54344 0.40561 0.11338 0.09686 -0.14385 0.30971 0.01093 -0.67150 -0.49582 -0.66315 0.57192 -0.65859 0.08337 0.48588 -0.29403 -0.33786 0.69013 -0.38206 1.96328 -1.87030 -0.89133 -0.27361 1.72257 0.30225 -0.51323 0.41734 -0.37396 0.04519 0.51367 -0.03164 0.13474 0.36242 -0.74060 0.71781 -0.37929 -0.20804 -0.71832 -0.34470 0.72897 0.10280 0.30056 0.44989 0.62480 -0.44336 0.23716 0.41362 0.18338 -0.30972 0.12782 -1.30840 -1.77509 -1.50838 1.07440 0.57215 1.63563 2.03867 0.08732 -0.14238 0.20337 0.03461 0.58175 -1.33799 0.69951 1.77567 -1.54970 0.12891 0.08379 -0.06133 -0.07234 -0.03409 0.05988 0.02602 -0.01584 0.04982 -0.03659 -0.01988 0.01869 0.04359 -0.02999 0.01421 0.05996 0.03393 0.04008 0.01393 -0.02630 -0.03947 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21574 0.77009 1.35057 1.12044 1.16944 0.54839 0.37059 0.40564 0.03518 0.02296 0.02510 1.15978 0.83020 0.88751 0.78264 0.93985 1.14356 0.83304 -0.08776 0.25346 0.27957 1.17435 0.81371 0.74836 0.51166 0.91265 0.90792 0.77292 -0.17280 -0.08488 0.20915 1.17437 0.81377 0.75030 0.42306 0.91948 0.87378 0.78690 -0.16319 -0.09088 0.16341 1.17433 0.81375 0.74676 0.50658 0.89834 0.92019 0.78536 -0.13451 -0.11702 0.21172 1.17439 0.81378 0.76512 0.42428 0.88718 0.91858 0.76923 0.07894 0.08889 0.21396 1.17434 0.81376 0.75218 0.46766 0.91705 0.90943 0.78281 -0.12540 -0.17792 0.20863 1.17435 0.81380 0.75391 0.46340 0.92471 0.91464 0.76616 -0.19190 -0.22849 0.20851 1.17437 0.81377 0.76558 0.40850 0.91495 0.88850 0.78127 -0.01949 0.16073 0.21451 1.17439 0.81396 0.75389 0.55533 0.92770 0.93531 0.75111 0.01805 0.18363 0.22703 1.17438 0.81396 0.75270 0.58466 0.94642 0.91680 0.75076 0.19232 0.08387 0.24529 1.17443 0.81399 0.71805 0.94503 0.98796 0.79500 0.81117 0.40477 0.10785 0.21149 1.17436 0.81392 0.75309 0.56219 0.93750 0.92655 0.75455 0.07543 0.10796 0.23133 1.17436 0.81398 0.75147 0.56976 0.91491 0.93862 0.76656 0.01430 0.16825 0.24912 1.17438 0.81398 0.75177 0.57271 0.91860 0.93837 0.75730 0.10092 0.17315 0.24909 1.17440 0.81398 0.75648 0.54470 0.90921 0.94652 0.75268 0.03972 0.14763 0.22636 1.17440 0.81410 0.75392 0.54005 0.91976 0.93358 0.75436 0.01155 0.13139 0.24269 1.17441 0.81412 0.75480 0.54355 0.94255 0.91537 0.74799 0.14058 -0.02344 0.23544 1.17442 0.81408 0.75494 0.54833 0.93590 0.91527 0.75057 0.09246 0.05000 0.23211 1.17442 0.81412 0.75571 0.55088 0.94524 0.90539 0.75306 0.12504 -0.02693 0.23558 0.51190 0.21614 0.51505 0.24077 0.51085 0.18018 0.51012 0.16019 0.51403 0.22942 0.51582 0.22939 0.51597 0.23978 0.51206 0.22018 0.51550 0.24785 0.51562 0.24997 0.51551 0.25216 0.51513 0.24911 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 Br 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 -0.034141 -0.021833 0.206969 0.349004 0.194504 -0.134328 0.277463 0.400918 -0.102686 -0.340394 -0.461154 -0.969737 -0.336874 -0.361320 -0.450265 -0.311679 -0.275804 -0.245361 -0.268069 -0.232514 0.271958 0.244178 0.308977 0.329695 0.256542 0.254793 0.244247 0.267768 0.236652 0.234405 0.232334 0.235753 0.00000 3.43040092e-01 4.87800120e-02 5.40142085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8719 0.1240 1.3729 1.6311 -99.9281 -125.2174 -129.8246 3.1879 -0.4641 -3.4615 18.3952 -6.8941 -11.5012 3.1879 -0.4641 -3.4615 7.7308 165.7526 8.0734 26.0975 41.7902 -2.0875 2.0043 36.6781 6.6587 10.0827 -4708.2438 -2880.7290 -234.9119 -66.6476 15.6256 -45.5500 -17.8888 -16.6532 -27.9619 -1271.1846 -1083.1302 -512.2346 -19.0484 -13.3009 -20.0673 0 -760.2560307 3.113E-9 9.866E-5 13.6764053,-5.1255683,-8.550837,2.3701237,-0.3450678,-2.5735527 C01 [X(C18H12Br1N1)] 0.3430401 0.04878 0.5401421 @ -0.000056091 -0.000084272 -0.000029302 -0.000000038 0.000165833 0.000008798 0.000044461 0.000078596 -0.000076000 -0.000058246 -0.000058487 0.000031797 0.000085148 0.000043880 0.000039593 -0.000051872 0.000275293 -0.000151021 -0.000057596 0.000159888 0.000056331 -0.000005243 0.000041007 0.000029744 -0.000069325 -0.000027658 -0.000033476 -0.000224631 -0.000008942 0.000021855 0.000201730 0.000012770 0.000066180 -0.000015967 -0.000271063 0.000134444 -0.000123117 -0.000230017 -0.000041417 0.000099193 -0.000215073 0.000063795 0.000000558 0.000196605 0.000019911 0.000226338 0.000177376 -0.000036154 0.000079180 -0.000157202 -0.000013531 0.000201379 -0.000045584 0.000011181 -0.000108714 -0.000121711 0.000015790 -0.000243440 0.000041358 -0.000025463 -0.000099576 -0.000007844 -0.000008038 0.000112509 0.000024134 0.000001925 0.000027287 0.000017200 -0.000033881 -0.000144130 0.000010613 0.000026926 0.000054720 0.000004765 -0.000069039 0.000076050 -0.000040034 0.000017262 0.000046696 0.000079059 -0.000001776 0.000078764 0.000053255 0.000017380 0.000021878 -0.000064572 -0.000040583 0.000098870 -0.000016748 0.000005482 -0.000099343 -0.000000621 -0.000002798 -0.000097432 -0.000031804 -0.000005917 310.10329999999976 AuxInfo=1/0/N:18,17,19,20,15,13,14,16,11,10,12,8,5,7,4,9,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:32BrN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s2s7;s6;s8s10;s1s4;s5;s7;s8;s9;s13;s15s17;s14;s16s19;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000189966 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H12BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.10329999999976 0 1 AuxInfo=1/0/N:18,17,19,20,15,13,14,16,11,10,12,8,5,7,4,9,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:32BrN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s2s7;s6;s8s10;s1s4;s5;s7;s8;s9;s13;s15s17;s14;s16s19;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21933.inp" -scrdir="/scratch/" chk=000189966-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189966 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 79 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 78.9183361 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 3 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 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| 0.000341 0.000112 0.033601 0.009538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.978898e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1345.3998796378 225 523 225 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 310.10329999999976 AuxInfo=1/0/N:18,17,19,20,15,13,14,16,11,10,12,8,5,7,4,9,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:32BrN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s2s7;s6;s8s10;s1s4;s5;s7;s8;s9;s13;s15s17;s14;s16s19;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.724165 0.000000 3.994893 2.500414 0.000000 3.021938 2.877995 1.431848 0.000000 4.294270 3.793210 1.475834 2.594294 0.000000 5.287043 1.361358 1.466339 2.461550 2.513510 0.000000 3.713019 2.472255 2.480813 1.444554 3.877828 2.796378 0.000000 5.728299 4.222612 2.518622 3.860605 1.445774 2.865877 4.990653 0.000000 5.060390 1.372953 2.841980 2.491531 4.306523 2.349604 1.451752 5.091161 0.000000 6.492306 2.376780 2.528590 3.790772 2.883862 1.449801 4.239911 2.454864 3.644644 0.000000 6.674986 3.648636 2.898709 4.310198 2.511497 2.458533 5.112643 1.449539 4.801699 1.373766 0.000000 2.080744 4.351285 2.572929 1.496588 3.137100 3.849877 2.514091 4.522475 3.835415 5.049949 5.302400 0.000000 3.676685 5.028102 2.564115 3.142804 1.429974 3.843018 4.551005 2.451473 5.298072 4.298069 3.784650 3.059007 0.000000 3.668213 3.748780 3.820877 2.537899 5.118777 4.229439 1.436763 6.334102 2.473756 5.670204 6.539337 2.942842 5.548257 0.000000 6.455314 5.644391 3.827557 5.064707 2.488857 4.289636 6.302932 1.425346 6.499792 3.739683 2.482242 5.457122 2.814205 7.589868 0.000000 6.048934 2.404295 4.276285 3.808409 5.737027 3.649841 2.501569 6.472036 1.435551 4.778420 6.043740 5.008730 6.708620 2.842322 7.889563 0.000000 4.738106 6.251447 3.848123 4.535874 2.476924 4.979250 5.950725 2.829152 6.647226 5.123179 4.273276 4.328109 1.405039 6.939853 2.430968 8.067216 0.000000 6.058210 6.522113 4.354005 5.346394 2.879110 5.171000 6.714533 2.462813 7.173891 4.909812 3.773791 5.387516 2.452194 7.858780 1.401729 8.598500 1.418871 0.000000 4.922757 4.204515 4.942158 3.805013 6.328961 5.030595 2.464486 7.447027 2.833350 6.418608 7.457391 4.335145 6.869256 1.395633 8.766316 2.445610 8.270334 9.135636 0.000000 5.995870 3.682304 5.133162 4.312518 6.596784 4.802890 2.868932 7.512417 2.454348 6.047653 7.249384 5.208659 7.378269 2.460185 8.904332 1.392349 8.776220 9.471039 1.433182 0.000000 7.418261 2.530224 3.491239 4.618700 3.975583 2.168120 4.797294 3.464989 3.900540 1.093413 2.168761 5.960209 5.387572 6.179201 4.644060 4.774515 6.191494 5.892525 6.728387 6.130656 0.000000 7.726670 4.526922 3.993671 5.401400 3.491076 3.458521 6.173923 2.194038 5.764204 2.151344 1.096001 6.362449 4.640120 7.604542 2.685761 6.928598 4.877657 4.083126 8.479236 8.187622 2.524210 0.000000 2.542100 4.765530 3.405520 2.162972 4.119037 4.495660 2.662247 5.439805 4.035962 5.747396 6.112213 1.098221 4.100574 2.644657 6.397300 5.007092 5.311470 6.349951 3.952016 4.977818 6.570662 7.160993 0.000000 2.570064 4.887078 2.740243 2.183870 2.797690 4.123484 3.438328 4.094875 4.621337 5.094185 5.070667 1.096321 2.472246 4.008472 4.819901 5.889766 3.560445 4.611378 5.391544 6.206455 6.086552 6.062211 1.802146 0.000000 2.639203 5.231464 2.821213 2.897309 2.194650 4.231718 4.249488 3.449455 5.223152 4.970931 4.679931 2.479704 1.092072 5.019692 3.901396 6.565867 2.143200 3.423145 6.369957 7.048598 6.037595 5.609532 3.520690 2.049941 0.000000 2.980139 4.658661 4.209900 2.795147 5.313931 4.918220 2.199835 6.644861 3.473635 6.353899 7.062860 2.615662 5.468877 1.094034 7.785466 3.935315 6.806412 7.864645 2.149108 3.443094 6.981202 8.148810 2.132954 3.674518 4.776931 0.000000 7.542397 6.206388 4.690742 6.001678 3.472426 4.895308 7.162609 2.174091 7.202359 4.047419 2.678934 6.484008 3.909986 8.498744 1.096282 8.544443 3.430117 2.171469 9.618737 9.644676 4.771176 2.414611 7.393438 5.853641 4.996062 8.763200 0.000000 7.044961 2.588040 4.867569 4.657653 6.274569 3.945040 3.473811 6.807547 2.167417 4.811038 6.157733 5.957349 7.371153 3.935705 8.227671 1.093995 8.679593 9.070096 3.455149 2.182364 4.559413 6.923834 6.013845 6.771193 7.343844 5.028908 8.769165 0.000000 4.757250 7.175290 4.725815 5.198971 3.460221 5.952073 6.610104 3.923386 7.445016 6.189081 5.365442 4.732793 2.163981 7.448939 3.424980 8.842155 1.095173 2.184125 8.807633 9.440010 7.261922 5.951802 5.663285 3.935954 2.450742 7.170018 4.338815 9.521155 0.000000 6.924870 7.591186 5.448679 6.420144 3.973942 6.235505 7.800240 3.456156 8.267214 5.874148 4.652687 6.372100 3.443872 8.921550 2.173302 9.690568 2.187122 1.094955 10.212107 10.564843 6.806478 4.772718 7.311276 5.535609 4.321225 8.883944 2.510491 10.147744 2.521781 0.000000 5.295675 5.299660 5.923225 4.692513 7.261172 6.105501 3.454138 8.440001 3.928627 7.504214 8.517047 4.974483 7.677211 2.158457 9.726047 3.431976 9.062863 10.010545 1.095362 2.191227 7.823091 9.549416 4.444021 6.037132 7.076161 2.465365 10.611644 4.359297 9.514134 11.071356 0.000000 6.974381 4.565440 6.200904 5.407646 7.667455 5.773251 3.963944 8.539795 3.451052 6.940439 8.193891 6.274217 8.465829 3.444605 9.942470 2.163397 9.862663 10.542847 2.193287 1.095153 6.904954 9.089613 5.983475 7.280932 8.128340 4.334040 10.651332 2.530637 10.525364 11.637185 2.516391 0.000000 C18H12BrN 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 0 310.10329999999976 AuxInfo=1/0/N:18,17,19,20,15,13,14,16,11,10,12,8,5,7,4,9,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:32BrN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s2s7;s6;s8s10;s1s4;s5;s7;s8;s9;s13;s15s17;s14;s16s19;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3531279 0.2420612 0.1464271 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= 10296 NPrTT= 52767 LenC2= 9334 LenP2D= 31018. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 3.19D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 218 218 219 219 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -760.043395406246 -760.120777889060 -0.077382482814 -760.214963476984 -0.094185587924 -760.221785610821 -0.006822133838 -760.253260815495 -0.031475204673 -760.255672177097 -0.002411361602 -760.256083725551 -0.000411548454 -760.256117055369 -0.000033329817 -760.256121794709 -0.000004739341 -760.256122277448 -0.000000482739 -760.256122303554 -0.000000026105 -760.256122312762 -0.000000009208 -760.256122312939 -0.000000000177 -760.256122312951 -0.000000000012 -760.256122312970 -0.000000000019 -760.256122313 15 7.475001318905e+02 -4.450075903363e+03 1.596919769522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=329173057. IVT= 173557 IEndB= 173557 NGot= 402653184 MDV= 79251603 LenX= 79251603 LenY= 79200537 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652635 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=329009224. 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 97 vectors produced by pass 0 Test12= 1.07D-14 1.01D-09 XBig12= 1.53D+03 2.02D+01. AX will form 97 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.07D-14 1.01D-09 XBig12= 2.57D+02 2.39D+00. 96 vectors produced by pass 2 Test12= 1.07D-14 1.01D-09 XBig12= 1.73D+00 9.29D-02. 96 vectors produced by pass 3 Test12= 1.07D-14 1.01D-09 XBig12= 7.09D-04 2.69D-03. 78 vectors produced by pass 4 Test12= 1.07D-14 1.01D-09 XBig12= 1.83D-07 4.46D-05. 13 vectors produced by pass 5 Test12= 1.07D-14 1.01D-09 XBig12= 3.56D-11 5.05D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.01D-09 XBig12= 6.48D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 479 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.845 -14.778 258.107 -2.516 2.042 94.403 852.392 -41.567 598.351 -11.013 15.736 161.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2683.900S 2017-10-23T23:29:42.000+02:00 -14.00439 -9.96431 -9.95483 -9.95016 -9.94975 -9.94431 -9.93553 -9.93503 -9.93047 -9.92065 -9.91952 -9.91925 -9.91893 -9.91859 -9.91784 -9.91702 -9.91516 -9.91383 -9.91269 -0.87797 -0.80569 -0.78883 -0.76961 -0.74749 -0.73007 -0.70600 -0.69310 -0.67197 -0.66682 -0.64445 -0.59686 -0.58820 -0.56157 -0.54995 -0.53558 -0.51433 -0.48937 -0.47237 -0.46286 -0.44186 -0.43819 -0.42267 -0.40791 -0.40315 -0.39570 -0.39425 -0.38493 -0.38408 -0.37361 -0.36907 -0.35839 -0.35182 -0.34742 -0.32927 -0.32160 -0.31996 -0.31308 -0.30176 -0.28352 -0.28102 -0.25662 -0.24832 -0.24552 -0.23725 -0.21715 -0.21346 -0.20042 -0.11990 -0.08111 -0.06586 -0.04953 -0.03505 -0.01695 0.00313 0.03496 0.04417 0.04673 0.05712 0.09463 0.09893 0.10284 0.10828 0.11085 0.12170 0.12678 0.13118 0.13685 0.14149 0.14459 0.15073 0.16301 0.16370 0.17805 0.18199 0.18761 0.19806 0.20440 0.21124 0.21640 0.22011 0.23082 0.24090 0.24703 0.25311 0.25425 0.26418 0.26931 0.27046 0.27708 0.29187 0.29656 0.29874 0.30655 0.31885 0.32724 0.33046 0.33455 0.34124 0.34754 0.34805 0.35250 0.35783 0.36070 0.36506 0.36873 0.37197 0.37769 0.38110 0.38186 0.38320 0.39152 0.39282 0.39989 0.40151 0.40666 0.42013 0.42314 0.43196 0.43204 0.44090 0.44798 0.46126 0.46850 0.47328 0.48462 0.49194 0.50507 0.51723 0.52754 0.53726 0.54108 0.55098 0.56398 0.57538 0.58579 0.59782 0.60082 0.60949 0.62069 0.62230 0.64018 0.64710 0.65667 0.67957 0.70199 0.70730 0.71509 0.72138 0.76898 0.78611 0.80082 0.83161 0.85839 0.87884 0.91911 0.93316 0.93566 0.94789 0.95728 0.97349 0.97800 0.98727 0.99381 1.00026 1.01192 1.02136 1.08594 1.10564 1.12180 1.13455 1.14070 1.17584 1.18492 1.19123 1.20921 1.23354 1.25383 1.25879 1.27684 1.33299 1.35890 1.43270 1.46865 1.48192 1.51504 6.78193 22.25481 22.42156 22.47282 22.52191 22.55910 22.57045 22.58017 22.59190 22.62038 22.63383 22.67389 22.67702 22.68102 22.73000 22.75623 22.76251 22.78176 22.79072 31.57019 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 Br 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 -0.034190 -0.021617 0.207168 0.349083 0.194679 -0.134894 0.277610 0.400763 -0.103022 -0.340239 -0.461206 -0.969683 -0.336998 -0.361331 -0.450168 -0.311638 -0.275759 -0.245320 -0.268087 -0.232507 0.271941 0.244220 0.308971 0.329705 0.256531 0.254821 0.244232 0.267777 0.236654 0.234412 0.232340 0.235753 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 N C C C C C C C C C C C C C C C C C C -0.034190 -0.021617 0.207168 0.349083 0.194679 -0.134894 0.277610 0.400763 -0.103022 -0.068298 -0.216986 -0.331008 -0.080467 -0.106510 -0.205935 -0.043861 -0.039106 -0.010908 -0.035747 0.003246 0.00000 -3.52582083e-01 -3.79435897e-02 5.34822564e-01 3.93844628e+02 -1.47776847e+01 2.58106771e+02 -2.51634911e+00 2.04242697e+00 9.44028004e+01 -3.7868 -2.0906 -0.0004 0.0003 0.0007 7.3975 42.4798 67.8945 74.6286 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.4389 67.8855 74.6286 89.1011 124.2290 157.9369 185.5975 203.4006 271.3984 288.0539 331.7190 352.5297 368.7374 406.8500 431.3828 454.1861 479.9560 507.8738 517.7523 531.7876 541.1222 567.1918 569.7784 576.1944 635.4725 656.2297 670.3458 707.0766 746.9169 761.8723 768.6610 772.6297 780.7347 817.7961 842.9452 848.2597 874.6182 880.4282 895.6505 921.0252 966.9889 970.6845 983.8105 994.3662 996.2447 1001.2667 1025.1104 1040.4917 1056.2276 1099.7581 1131.3905 1136.9690 1149.6717 1175.9181 1182.7564 1224.6919 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