Gaussian 09 GINC-KIMIK2074 CBGUSER 000256658 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.0992999999998 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,16,17,18,19,8,9,20,6,7,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33BrNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s5;s4;s6;s7;s8;s8;s10s12;s11s13;s9;s9;s16;s17;s1s18s19;s4;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13991.inp" -scrdir="/scratch/" chk=000256658.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 000256658 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 79 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 4 6 22 4 7 23 9 21 6 7 8 10 11 12 13 16 17 14 24 15 25 14 26 15 27 28 29 18 30 19 31 20 32 20 33 1.9108 1.4883 1.4151 1.0221 1.4882 1.4151 1.0221 1.5313 1.1341 1.4365 1.4365 1.4191 1.3888 1.3888 1.4289 1.4289 1.401 1.4007 1.4167 1.0843 1.4168 1.0842 1.3757 1.0865 1.3757 1.0865 1.0912 1.0912 1.3978 1.0939 1.3984 1.0905 1.3969 1.0917 1.3966 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 4 4 7 2 2 2 3 3 9 6 6 7 2 2 5 3 3 5 5 5 12 4 4 16 6 6 14 7 7 15 8 8 14 8 8 15 10 10 12 11 11 13 9 9 18 9 9 19 16 16 20 17 17 20 1 1 18 2 2 2 3 3 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 22 22 7 23 23 3 9 21 9 21 21 7 8 8 5 10 10 5 11 11 12 13 13 16 17 17 14 24 24 15 25 25 14 26 26 15 27 27 12 28 28 13 29 29 18 30 30 19 31 31 20 32 32 20 33 33 18 19 19 119.7031 113.0802 116.124 119.7058 113.0807 116.1229 112.2091 111.3059 105.8671 111.3272 105.871 109.9577 121.2478 119.3721 119.3709 118.6682 120.6518 120.5934 118.6653 120.6526 120.5952 118.9045 118.9043 122.191 120.8798 119.2349 119.8853 119.1887 121.5745 119.2257 119.1876 121.5762 119.225 120.371 118.709 120.9191 120.3716 118.7078 120.9198 121.5574 118.1438 120.2984 121.5575 118.1428 120.2993 120.3028 120.1385 119.5586 120.3213 120.4369 119.2417 119.0055 120.0498 120.9448 118.9715 120.1281 120.9004 119.2747 119.2118 121.5135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 6 6 6 22 22 22 4 4 22 22 7 7 7 23 23 23 4 4 23 23 2 2 3 3 21 21 7 7 8 8 6 6 8 8 6 6 7 7 2 2 5 5 3 3 5 5 5 5 13 13 5 5 12 12 4 4 17 17 4 4 16 16 6 6 24 24 7 7 25 25 8 8 26 26 8 8 27 27 9 9 30 30 9 9 31 31 16 16 32 32 17 17 33 33 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 6 6 6 6 4 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 9 21 3 9 21 5 10 5 10 2 9 21 2 9 21 5 11 5 11 16 17 16 17 16 17 2 10 2 10 3 11 3 11 12 13 12 13 14 24 14 24 15 25 15 25 14 26 14 26 15 27 15 27 18 30 18 30 19 31 19 31 12 28 12 28 13 29 13 29 10 28 10 28 11 29 11 29 20 32 20 32 20 33 20 33 1 19 1 19 1 18 1 18 -34.3932 91.1197 -149.4259 -176.9653 -51.4524 68.0021 20.0331 -163.3314 161.5172 -21.8473 34.3995 -91.1018 149.4297 176.9742 51.4729 -67.9956 -20.0448 163.3232 -161.5322 21.8358 -63.0271 116.9727 62.9748 -117.0253 179.9828 -0.0174 -3.4123 179.9502 175.4786 -1.159 3.417 -179.949 -175.4738 1.1601 0.6365 -179.55 179.5484 -0.6382 -175.2635 3.5147 1.307 -179.9148 175.2601 -3.5176 -1.3066 179.9157 -0.3041 -179.9637 179.8889 0.2292 0.3048 179.9649 -179.8881 -0.228 179.9943 -0.0054 -0.0055 179.9948 -179.9927 0.0085 0.0071 -179.9917 -0.9721 179.2522 -179.7793 0.4449 0.9707 -179.2531 179.7775 -0.4463 0.4676 -179.7614 -179.8804 -0.1094 -0.4668 179.7618 179.8807 0.1093 0.0013 -179.9991 -179.999 0.0007 -0.0045 179.9954 179.9943 -0.0058 -179.9991 0.0013 0.0013 -179.9983 -179.9993 0.0003 0.0008 -179.9996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 10585 NPrTT= 54072 LenC2= 9710 LenP2D= 32121. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 3.73D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.00491 0.00948 0.01073 0.01376 0.01462 0.01656 0.01730 0.01744 0.01787 0.01848 0.01949 0.01992 0.02008 0.02073 0.02076 0.02083 0.02094 0.02097 0.02110 0.02121 0.02121 0.02124 0.02128 0.02128 0.02132 0.02211 0.02226 0.05898 0.06480 0.07306 0.13674 0.13721 0.15165 0.15998 0.16000 0.16000 0.16000 0.16000 0.16004 0.16016 0.16049 0.16098 0.16197 0.17985 0.19615 0.21905 0.22021 0.22125 0.22195 0.22492 0.23453 0.23828 0.24081 0.24674 0.24866 0.25002 0.25297 0.29772 0.30649 0.31609 0.32499 0.34451 0.34613 0.34656 0.34673 0.34686 0.34790 0.35203 0.35223 0.35280 0.35485 0.36100 0.37484 0.38149 0.39869 0.40057 0.41197 0.41757 0.42052 0.42144 0.42531 0.43114 0.44002 0.44715 0.45433 0.45922 0.46149 0.46419 0.46465 0.47789 0.48847 0.49763 RFO step: Lambda=-2.54232526D-07. 1 2 0.00100452 0.00000053 0.00000095 0.00000094 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.71365 2.78489 2.65134 1.92781 2.78522 2.65109 1.92778 2.91526 2.09663 2.71969 2.71967 2.72437 2.66068 2.66075 2.71111 2.71107 2.68486 2.67510 2.69256 2.07223 2.69254 2.07225 2.64435 2.07002 2.64440 2.07002 2.07115 2.07117 2.66508 2.06908 2.67334 2.07473 2.66951 2.06685 2.66145 2.06681 2.13651 2.01743 2.05171 2.13682 2.01734 2.05212 1.89572 1.97189 1.87620 1.97209 1.87598 1.86703 2.08702 2.09786 2.09801 2.06473 2.12793 2.08986 2.06463 2.12810 2.08978 2.07163 2.07154 2.13995 2.12353 2.08593 2.07372 2.09070 2.09747 2.09501 2.09066 2.09749 2.09503 2.09665 2.08042 2.10610 2.09664 2.08061 2.10593 2.11963 2.07209 2.09145 2.11972 2.07199 2.09147 2.10699 2.09802 2.07817 2.11629 2.09106 2.07583 2.07901 2.10222 2.10196 2.07006 2.10747 2.10565 2.08094 2.08197 2.12028 -0.61572 1.58683 -2.64060 2.94944 -1.13119 0.92456 0.35360 -2.82731 3.06381 -0.11710 0.61518 -1.58725 2.64020 -2.94823 1.13252 -0.92321 -0.35240 2.82866 -3.06428 0.11678 -1.07832 2.06352 1.08279 -2.05856 -3.13943 0.00241 -0.01868 -3.12184 3.09642 -0.00673 0.01810 3.12112 -3.09700 0.00602 0.00754 -3.12189 3.12247 -0.00696 -3.09630 0.04196 0.00542 -3.13951 3.09657 -0.04186 -0.00500 3.13975 -0.00720 3.13976 3.12173 -0.01449 0.00704 -3.13958 -3.12189 0.01467 -3.14101 0.00007 0.00034 3.14143 3.14115 -0.00052 -0.00021 3.14130 -0.00518 3.14087 3.13975 0.00261 0.00518 -3.14113 -3.13957 -0.00270 0.00610 -3.14000 -3.14095 -0.00386 -0.00623 3.14013 3.14047 0.00364 -0.00020 3.14118 -3.14129 0.00009 -0.00007 3.14129 -3.14158 -0.00023 -3.14123 -0.00009 0.00057 -3.14147 3.14137 0.00022 0.00001 -3.14114 -0.00003 -0.00010 -0.00007 0.00001 -0.00011 -0.00007 0.00001 0.00009 -0.00003 -0.00003 -0.00003 -0.00005 -0.00003 -0.00004 0.00003 0.00004 0.00001 0.00001 0.00007 0.00002 0.00007 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00006 -0.00004 -0.00001 0.00007 -0.00004 -0.00002 -0.00005 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00003 0.00003 -0.00005 -0.00005 0.00007 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00001 0.00003 -0.00001 -0.00001 0.00004 0.00000 0.00005 -0.00010 0.00005 0.00005 -0.00011 -0.00010 -0.00010 0.00010 0.00010 -0.00002 0.00007 0.00014 0.00000 0.00014 0.00000 -0.00005 0.00001 -0.00005 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00006 0.00008 0.00006 0.00012 0.00000 0.00011 0.00011 0.00001 0.00013 0.00024 -0.00014 0.00005 -0.00013 0.00005 -0.00007 0.00017 -0.00008 -0.00008 -0.00007 -0.00002 0.00009 -0.00007 -0.00002 0.00009 0.00007 0.00007 -0.00014 -0.00011 0.00004 0.00007 -0.00003 0.00014 -0.00011 -0.00003 0.00015 -0.00012 -0.00002 -0.00012 0.00014 -0.00002 -0.00012 0.00014 -0.00003 -0.00010 0.00013 -0.00003 -0.00010 0.00013 -0.00004 0.00009 -0.00004 -0.00009 0.00010 -0.00001 0.00006 -0.00012 0.00006 0.00009 -0.00011 0.00002 0.00006 0.00003 -0.00009 0.00081 0.00073 0.00061 0.00016 0.00009 -0.00004 -0.00054 -0.00046 0.00010 0.00018 -0.00078 -0.00070 -0.00057 -0.00010 -0.00001 0.00011 0.00047 0.00041 -0.00020 -0.00026 -0.00030 -0.00033 -0.00019 -0.00021 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-0.00012 0.00019 0.00006 -0.00026 0.00180 0.00147 0.00158 0.00058 0.00025 0.00036 -0.00101 -0.00086 0.00017 0.00032 -0.00180 -0.00140 -0.00160 -0.00026 0.00014 -0.00006 0.00103 0.00084 -0.00049 -0.00068 -0.00044 -0.00056 -0.00074 -0.00086 -0.00053 -0.00065 0.00021 0.00007 0.00027 0.00013 -0.00023 -0.00004 -0.00029 -0.00011 -0.00010 0.00005 -0.00004 0.00011 -0.00021 -0.00023 -0.00006 -0.00009 0.00021 0.00025 0.00002 0.00006 0.00000 0.00006 -0.00015 -0.00009 -0.00003 -0.00011 0.00012 0.00004 -0.00017 -0.00019 -0.00005 -0.00007 0.00014 0.00021 0.00003 0.00010 -0.00004 -0.00003 -0.00001 -0.00001 0.00007 0.00006 0.00003 0.00002 0.00007 0.00006 0.00001 0.00001 -0.00006 -0.00006 0.00003 0.00003 0.00003 0.00002 0.00005 0.00003 0.00001 0.00004 -0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00004 -0.00006 3.71336 2.78458 2.65118 1.92779 2.78485 2.65094 1.92775 2.91563 2.09660 2.71959 2.71957 2.72414 2.66054 2.66060 2.71124 2.71121 2.68480 2.67512 2.69280 2.07226 2.69278 2.07228 2.64427 2.07005 2.64433 2.07006 2.07115 2.07117 2.66515 2.06910 2.67335 2.07474 2.66953 2.06689 2.66152 2.06686 2.13713 2.01721 2.05177 2.13748 2.01718 2.05221 1.89570 1.97165 1.87631 1.97198 1.87613 1.86717 2.08704 2.09785 2.09799 2.06464 2.12803 2.08986 2.06452 2.12820 2.08980 2.07177 2.07168 2.13966 2.12324 2.08627 2.07367 2.09075 2.09767 2.09475 2.09070 2.09770 2.09479 2.09652 2.08019 2.10646 2.09652 2.08037 2.10629 2.11958 2.07182 2.09178 2.11965 2.07172 2.09180 2.10705 2.09804 2.07810 2.11623 2.09109 2.07586 2.07911 2.10209 2.10198 2.07028 2.10738 2.10553 2.08113 2.08203 2.12002 -0.61392 1.58830 -2.63902 2.95002 -1.13094 0.92492 0.35259 -2.82817 3.06399 -0.11678 0.61338 -1.58865 2.63860 -2.94849 1.13266 -0.92327 -0.35137 2.82950 -3.06477 0.11610 -1.07876 2.06296 1.08205 -2.05942 -3.13996 0.00175 -0.01847 -3.12177 3.09670 -0.00660 0.01787 3.12108 -3.09729 0.00592 0.00744 -3.12185 3.12244 -0.00685 -3.09651 0.04173 0.00536 -3.13959 3.09678 -0.04161 -0.00499 3.13981 -0.00720 3.13982 3.12158 -0.01458 0.00702 -3.13969 -3.12176 0.01471 -3.14118 -0.00011 0.00029 3.14136 3.14129 -0.00031 -0.00018 3.14140 -0.00521 3.14083 3.13973 0.00259 0.00525 -3.14107 -3.13955 -0.00268 0.00616 -3.13993 -3.14094 -0.00385 -0.00629 3.14008 3.14050 0.00368 -0.00017 3.14120 -3.14124 0.00013 -0.00006 3.14133 3.14154 -0.00025 -3.14125 -0.00008 0.00057 -3.14145 3.14137 0.00020 -0.00003 -3.14120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000025 0.003076 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.470834e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 4 6 22 4 7 23 9 21 6 7 8 10 11 12 13 16 17 14 24 15 25 14 26 15 27 28 29 18 30 19 31 20 32 20 33 1.9652 1.4737 1.403 1.0202 1.4739 1.4029 1.0201 1.5427 1.1095 1.4392 1.4392 1.4417 1.408 1.408 1.4347 1.4346 1.4208 1.4156 1.4248 1.0966 1.4248 1.0966 1.3993 1.0954 1.3994 1.0954 1.096 1.096 1.4103 1.0949 1.4147 1.0979 1.4126 1.0937 1.4084 1.0937 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 4 4 6 4 4 7 2 2 2 3 3 9 6 6 7 2 2 5 3 3 5 5 5 12 4 4 16 6 6 14 7 7 15 8 8 14 8 8 15 10 10 12 11 11 13 9 9 18 9 9 19 16 16 20 17 17 20 1 1 18 2 2 2 3 3 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 22 22 7 23 23 3 9 21 9 21 21 7 8 8 5 10 10 5 11 11 12 13 13 16 17 17 14 24 24 15 25 25 14 26 26 15 27 27 12 28 28 13 29 29 18 30 30 19 31 31 20 32 32 20 33 33 18 19 19 122.4128 115.59 117.5545 122.4309 115.585 117.5778 108.6166 112.9808 107.4981 112.9923 107.4859 106.973 119.5772 120.1983 120.207 118.3001 121.9215 119.7403 118.2946 121.9311 119.7358 118.6955 118.6903 122.6103 121.6691 119.5152 118.8157 119.7886 120.1762 120.035 119.7857 120.1774 120.0366 120.1293 119.1995 120.6704 120.1285 119.2101 120.6607 121.446 118.7221 119.8314 121.4507 118.7165 119.8322 120.7218 120.2076 119.0706 121.2547 119.8088 118.9365 119.1187 120.4481 120.4332 118.6059 120.7491 120.645 119.2289 119.2879 121.4832 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 6 6 6 22 22 22 4 4 22 22 7 7 7 23 23 23 4 4 23 23 2 2 3 3 21 21 7 7 8 8 6 6 8 8 6 6 7 7 2 2 5 5 3 3 5 5 5 5 13 13 5 5 12 12 4 4 17 17 4 4 16 16 6 6 24 24 7 7 25 25 8 8 26 26 8 8 27 27 9 9 30 30 9 9 31 31 16 16 32 32 17 17 33 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 6 6 6 6 4 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 9 21 3 9 21 5 10 5 10 2 9 21 2 9 21 5 11 5 11 16 17 16 17 16 17 2 10 2 10 3 11 3 11 12 13 12 13 14 24 14 24 15 25 15 25 14 26 14 26 15 27 15 27 18 30 18 30 19 31 19 31 12 28 12 28 13 29 13 29 10 28 10 28 11 29 11 29 20 32 20 32 20 33 20 33 1 19 1 19 1 18 1 -35.2779 90.9189 -151.2953 168.9906 -64.8126 52.9732 20.2598 -161.993 175.5436 -6.7092 35.2473 -90.9428 151.2726 -168.9214 64.8885 -52.8961 -20.191 162.0701 -175.5701 6.691 -61.7831 118.2308 62.0394 -117.9467 -179.8761 0.1378 -1.0703 -178.8681 177.4119 -0.3859 1.037 178.8271 -177.445 0.345 0.432 -178.8714 178.9046 -0.3988 -177.4048 2.404 0.3107 -179.8805 177.4204 -2.3983 -0.2867 179.8946 -0.4127 179.8952 178.8619 -0.8302 0.4035 -179.8847 -178.8711 0.8407 -179.9665 0.0043 0.0197 179.9905 179.9746 -0.03 -0.0119 179.9835 -0.2967 179.9583 179.8943 0.1493 0.2969 -179.9734 -179.8841 -0.1544 0.3493 -179.9086 -179.9632 -0.2211 -0.3569 179.9164 179.9355 0.2088 -0.0115 179.9765 -179.9826 0.0053 -0.004 179.9824 180.0006 -0.013 -179.9794 -0.005 0.0327 -179.9929 179.987 0.0126 0.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.0992999999998 AuxInfo=1/0/N:14,15,12,13,10,11,16,17,18,19,8,9,20,6,7,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33BrNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s5;s4;s6;s7;s8;s8;s10s12;s11s13;s9;s9;s16;s17;s1s18s19;s4;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.911588 0.000000 6.912139 2.470689 0.000000 6.224049 1.488325 1.488206 0.000000 7.728447 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6.387894 1.410298 2.823696 0.000000 2.924614 4.794996 4.793469 3.870106 6.171692 5.739090 5.738206 7.402370 2.466436 6.644231 6.643259 8.116890 8.116590 7.780350 7.779637 2.834617 1.414671 2.461129 0.000000 1.965177 5.131941 5.131671 4.366043 6.090627 5.779341 5.779678 7.137974 2.823576 6.574526 6.575775 7.790073 7.790758 7.536054 7.537309 2.433813 2.427482 1.412645 1.408378 0.000000 6.724041 2.094276 2.094268 1.109489 3.841577 3.357291 3.357238 5.280649 2.147127 4.545832 4.545786 6.099563 6.099509 5.790444 5.790328 3.461168 2.569654 4.607660 3.983729 4.795324 0.000000 7.037990 1.020151 3.317815 2.123962 3.353884 2.081686 3.832786 4.572560 2.843387 2.638295 5.240771 4.830615 5.815013 4.052807 6.072361 3.544903 3.633864 4.696314 4.770571 5.193944 2.418024 0.000000 7.038247 3.317653 1.020139 2.124055 3.353877 3.832622 2.081804 4.572741 2.844228 5.240573 2.638739 5.815141 4.830939 6.072376 4.053202 3.549282 3.631067 4.699370 4.768296 5.194121 2.417483 4.163317 0.000000 8.347411 2.712301 4.868502 4.147405 3.460495 2.176470 4.660685 3.959389 4.743175 1.096575 5.901654 3.450103 5.393435 2.190150 6.191221 4.795183 5.771183 5.844025 6.679214 6.692001 4.732585 2.458664 5.871389 0.000000 8.349323 4.868765 2.712472 4.148069 3.460490 4.660728 2.176526 3.959495 4.745056 5.901687 1.096586 5.393567 3.450181 6.191359 2.190163 4.801733 5.769413 5.849472 6.677869 6.693678 4.732584 5.871721 2.459290 6.828351 0.000000 10.219237 5.351849 5.891789 6.255850 3.466187 3.949891 4.680954 2.188951 6.883831 3.457400 4.944167 1.095406 2.753834 2.172976 4.144676 6.360602 8.279563 7.381367 9.103675 8.689598 7.175800 5.911555 6.746045 4.354583 6.023468 0.000000 10.219910 5.891959 5.351788 6.256023 3.466199 4.680943 3.949953 2.189051 6.884353 4.944210 3.457387 2.754014 1.095409 4.144821 2.172903 6.362508 8.279144 7.383057 9.103365 8.690156 7.175796 6.745970 5.911865 6.023509 4.354543 2.536512 0.000000 9.808344 4.628278 6.145491 5.924072 3.925741 3.434204 5.364670 3.450154 6.510142 2.175391 6.193602 2.164529 4.676728 1.096003 5.893818 6.164266 7.748716 7.147668 8.566210 8.282311 6.708216 4.757162 7.145753 2.500438 7.271878 2.503316 4.856699 0.000000 9.810248 6.145590 4.628241 5.924454 3.925618 5.364552 3.434176 3.450169 6.511558 6.193503 2.175327 4.676776 2.164577 5.893836 1.096017 6.169513 7.747448 7.152353 8.565291 8.283874 6.708084 7.145763 4.757604 7.271758 2.500368 4.856564 2.503209 6.828489 0.000000 5.092198 3.048402 3.052542 2.805657 2.881780 2.938174 2.943409 3.740946 2.186954 3.797198 3.805838 4.448236 4.452138 4.463559 4.471029 1.094910 3.438678 2.165255 3.929472 3.422904 3.855719 3.606449 3.613302 4.359964 4.370373 5.330432 5.333677 5.355578 5.364217 0.000000 5.094677 3.801962 3.799109 2.749171 5.601050 5.063265 5.061214 7.007580 2.180486 6.108975 6.105899 7.788506 7.787306 7.398092 7.395574 3.439646 1.097902 3.921575 2.170174 3.419576 2.293169 3.757318 3.752187 6.111914 6.107682 8.856806 8.855743 8.242030 8.238881 4.351991 0.000000 3.026355 5.203771 5.205768 4.765730 5.360307 5.303192 5.305980 6.037270 3.452854 5.910966 5.916683 6.576022 6.578841 6.514466 6.519866 2.179110 3.917416 1.093730 3.449478 2.181067 5.586267 5.459143 5.463335 6.230299 6.237770 7.307651 7.310124 7.209551 7.216304 2.496596 5.015284 0.000000 3.027566 5.686873 5.684746 4.742249 7.204694 6.725439 6.723958 8.466027 3.458038 7.612246 7.610173 9.177880 9.177104 8.795362 8.793683 3.928318 2.186236 3.451571 1.093707 2.179451 4.657779 5.568535 5.565050 7.567425 7.564532 10.176006 10.175261 9.557179 9.555012 5.023157 2.505157 4.351624 0.000000 0.5638473 0.1165947 0.1157239 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= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10585 NPrTT= 54072 LenC2= 9696 LenP2D= 31921. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 3.88D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -777.180370897734 -777.284749919352 -0.104379021619 -777.395117482579 -0.110367563227 -776.785618239675 0.609499242904 -777.391243567133 -0.605625327458 -777.467077871887 -0.075834304755 -777.467404084724 -0.000326212837 -777.467448098988 -0.000044014264 -777.467458103754 -0.000010004766 -777.467459400856 -0.000001297101 -777.467459438436 -0.000000037580 -777.467459443160 -0.000000004724 -777.467459443380 -0.000000000220 -777.467459443462 -0.000000000082 -777.467459443496 -0.000000000035 -777.467459443 15 7.652554506282e+02 -4.590584342501e+03 1.653070342895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950370. IVT= 175927 IEndB= 175927 NGot= 402653184 MDV= 67628877 LenX= 67628877 LenY= 67576907 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.42945108e-01 1.13354749e-01 5.40303322e-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 35 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015948575 -0.002351601 -0.011466638 -0.004893715 -0.015967870 -0.003622229 -0.005070189 0.013045160 -0.009846347 0.004059802 0.003676425 0.017454878 0.006063817 0.001483067 0.007257054 0.012722115 -0.003338326 0.014239673 0.012752870 0.008848915 0.011770661 -0.007698430 -0.001563883 -0.007501779 -0.009093987 0.003330241 0.015994469 -0.005790111 0.002766089 -0.005065045 -0.005816625 -0.004594318 -0.003559390 -0.007366160 -0.013398214 -0.002262763 -0.007412216 0.011404528 -0.007409440 0.002876691 0.016115718 -0.002541122 0.002921056 -0.015775179 0.004101642 -0.008590111 -0.001775595 -0.008602327 0.002036477 0.001002947 0.004768694 -0.005766666 -0.002015140 -0.009644850 0.010176076 0.001173386 0.005551073 0.000615781 0.000358788 0.001841181 0.000824914 -0.003059298 -0.014757997 -0.000797302 0.001129311 0.002266075 -0.000795521 -0.000121128 0.002555975 0.004248101 0.006484471 0.002415063 0.004261201 -0.004967868 0.004804850 -0.004924759 -0.000598352 -0.003729485 -0.004920786 -0.000965744 -0.003652659 -0.001753728 0.002176089 -0.002049967 -0.001742764 -0.002824962 -0.001017011 0.000107109 -0.000165842 -0.000719908 -0.000313185 0.000870443 0.004216462 0.000755546 -0.000324742 -0.001493694 0.002376123 -0.000057516 -0.000295097 0.017454878 0.006918682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -777.476067894084 -777.476113551665 -0.000045657581 -777.476112239398 0.000001312267 -777.476114021581 -0.000001782183 -777.476114066759 -0.000000045179 -777.476114093162 -0.000000026403 -777.476114095013 -0.000000001851 -777.476114095104 -0.000000000091 -777.476114095096 0.000000000008 -777.476114095 9 7.646394676002e+02 -4.563738371011e+03 1.640044577597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950370. IVT= 175927 IEndB= 175927 NGot= 402653184 MDV= 67628877 LenX= 67628877 LenY= 67576907 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= 25878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.022880 -14.022875 -9.997826 -9.971012 -9.948958 -9.948938 -9.930608 -9.929606 -9.928716 -9.928635 -9.924072 -9.908424 -9.906519 -9.899725 -9.899716 -9.895432 -9.895423 -9.888324 -9.888312 -0.901278 -0.833697 -0.808605 -0.783882 -0.755959 -0.729194 -0.711137 -0.698315 -0.676007 -0.668468 -0.636145 -0.617436 -0.575620 -0.565107 -0.564376 -0.546746 -0.517604 -0.492046 -0.486938 -0.472840 -0.466461 -0.437150 -0.426098 -0.424399 -0.422678 -0.403374 -0.398421 -0.398198 -0.388837 -0.380964 -0.361168 -0.352993 -0.352169 -0.347210 -0.332885 -0.329460 -0.323738 -0.311910 -0.299822 -0.290479 -0.283860 -0.275744 -0.258969 -0.251829 -0.246554 -0.225319 -0.215216 -0.181027 -0.155267 -0.066258 -0.058570 -0.051346 -0.042140 -0.034385 0.013977 0.040918 0.044944 0.045720 0.057111 0.058307 0.066994 0.078786 0.092254 0.099480 0.110855 0.110965 0.124255 0.136299 0.138989 0.140059 0.143719 0.146574 0.148883 0.157822 0.160745 0.168447 0.176031 0.192407 0.198946 0.213768 0.218303 0.222605 0.235742 0.239206 0.246407 0.257660 0.263569 0.268528 0.272844 0.280674 0.291074 0.298348 0.298662 0.306473 0.315233 0.316317 0.324997 0.328600 0.334565 0.343007 0.347393 0.355939 0.357433 0.367301 0.374655 0.375175 0.379367 0.382836 0.384388 0.387729 0.389560 0.399748 0.404054 0.404109 0.408013 0.412505 0.413960 0.416825 0.423297 0.423925 0.433640 0.437079 0.439650 0.457314 0.459793 0.467896 0.475938 0.483273 0.494083 0.516103 0.524568 0.543517 0.558364 0.573515 0.579370 0.588793 0.596563 0.616458 0.618965 0.630488 0.633357 0.650299 0.651870 0.654163 0.683909 0.702733 0.713507 0.722835 0.738471 0.752703 0.770938 0.775095 0.820918 0.843185 0.845781 0.875474 0.894922 0.901572 0.914506 0.920181 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-0.97825 -1.18723 0.00045 0.67801 0.02650 -0.79426 0.01339 -0.63359 1.72759 0.24074 0.56711 0.00400 0.27854 2.58409 -0.37422 0.84356 0.02339 -0.84556 0.75903 -0.00289 -0.63815 1.24030 -2.53162 1.22474 0.00070 -1.36013 0.00039 0.22801 -0.78604 -0.03256 -0.06227 0.00032 -0.11078 -0.11144 0.01697 -0.06170 0.00014 0.00914 0.02263 0.00009 0.04049 -0.03547 -0.01123 -0.07922 0.00002 -0.00177 0.00598 -0.00003 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 N 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 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 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 N 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|33 H 1S|2S 1.21422 0.78328 1.07990 1.35060 1.22860 0.29840 0.55217 0.42232 0.01556 0.02130 0.02169 1.15908 0.83119 0.81168 0.76102 1.02581 0.94991 1.14524 0.22116 0.14901 0.35111 1.15908 0.83119 0.81167 0.76089 1.02610 0.97190 1.12301 0.22158 0.16279 0.33711 1.17437 0.81403 0.72910 0.69301 0.85137 0.77300 0.94344 0.07847 0.10907 0.23676 1.17419 0.81380 0.74030 0.46981 0.88622 0.89022 0.87861 0.05861 -0.05445 0.11568 1.17436 0.81390 0.76384 0.31554 0.81829 0.95282 0.80785 0.06281 -0.11754 0.06939 1.17436 0.81390 0.76386 0.31540 0.81827 0.95348 0.80725 0.06245 -0.11162 0.06378 1.17437 0.81381 0.75698 0.44409 0.85185 0.92802 0.82317 -0.16342 -0.09178 -0.01451 1.17442 0.81394 0.75680 0.37093 0.90642 0.77564 0.90047 -0.21173 0.20370 -0.25980 1.17428 0.81416 0.74030 0.54710 0.88003 0.90987 0.85250 0.18098 0.14676 0.21722 1.17429 0.81416 0.74031 0.54702 0.88009 0.90038 0.86189 0.18113 0.12230 0.24158 1.17433 0.81405 0.74548 0.56141 0.87651 0.90485 0.84626 0.22403 0.12250 0.22628 1.17433 0.81405 0.74548 0.56139 0.87655 0.90108 0.84999 0.22426 0.10928 0.23934 1.17442 0.81414 0.75519 0.52105 0.84930 0.93340 0.81964 0.09287 0.07855 0.16890 1.17442 0.81414 0.75520 0.52103 0.84928 0.93539 0.81764 0.09245 0.11748 0.13021 1.17438 0.81397 0.75425 0.56635 0.94548 0.75655 0.91047 0.16443 0.21688 0.04775 1.17439 0.81405 0.75132 0.56730 0.91526 0.77101 0.92789 0.05933 0.25969 0.22312 1.17439 0.81406 0.75533 0.53077 0.89610 0.77134 0.94653 -0.09311 0.22549 0.17417 1.17439 0.81409 0.75486 0.52281 0.94768 0.77374 0.89386 0.13625 0.21109 -0.05499 1.17455 0.81401 0.74950 0.66894 0.81943 0.82003 0.87941 0.00630 0.26039 0.03191 0.51797 0.23454 0.49855 0.21170 0.49855 0.21169 0.51517 0.26534 0.51516 0.26530 0.51586 0.24809 0.51586 0.24808 0.51665 0.26388 0.51665 0.26395 0.51262 0.21435 0.51466 0.25087 0.51192 0.23467 0.51246 0.23582 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 Br N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.011955 -0.405208 -0.405320 -0.402630 0.026999 0.338728 0.338868 0.477420 0.569212 -0.463208 -0.463150 -0.495695 -0.495750 -0.207442 -0.207243 -0.350519 -0.463352 -0.195062 -0.173774 -0.224469 0.247485 0.289755 0.289767 0.219492 0.219535 0.236052 0.236058 0.219465 0.219402 0.273031 0.234479 0.253408 0.251715 0.00000 4.73909270e-01 1.83853340e-01 8.77678230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2046 0.4673 2.2308 2.5780 -135.2530 -116.6201 -120.2058 3.0264 14.7231 -0.7821 -11.2267 7.4062 3.8205 3.0264 14.7231 -0.7821 -197.2778 19.0943 63.8824 -74.9989 4.9110 23.7460 -37.3289 0.4038 29.8352 8.1327 -7722.9415 -1251.4075 -1216.1342 111.2010 562.4751 79.2237 -10.4661 315.5513 20.1096 -1514.2420 -1419.9897 -430.4127 21.0169 133.2578 6.6595 0 -777.4761141 8.856E-9 4.842E-5 -8.3467847,5.5063434,2.8404414,2.2500315,10.946237,-0.5814872 C01 [X(C17H13Br1N2)] 0.4739093 0.1838533 0.8776782 @ -0.000014520 0.000003217 0.000026006 -0.000043145 -0.000180292 -0.000080808 -0.000031360 0.000147395 -0.000155409 -0.000105071 0.000005401 0.000148443 -0.000016878 0.000002864 -0.000004471 0.000011642 0.000051796 0.000040098 -0.000000319 -0.000037964 0.000056194 0.000114290 0.000019288 0.000068972 0.000072995 0.000003557 0.000012165 0.000069282 -0.000059874 0.000065017 0.000073412 0.000085818 0.000032849 -0.000022519 0.000047236 -0.000029491 -0.000021911 -0.000054720 -0.000010499 -0.000069360 -0.000018982 -0.000055257 -0.000078590 -0.000000834 -0.000067173 -0.000019228 0.000003306 0.000023990 0.000027112 -0.000000467 -0.000017679 0.000003658 0.000003834 0.000015894 -0.000051247 0.000001443 0.000011364 0.000072158 -0.000015334 -0.000062404 -0.000019403 -0.000007560 -0.000021773 0.000023654 0.000003826 -0.000003232 0.000013980 -0.000004302 0.000000547 -0.000008570 0.000031592 -0.000003635 -0.000012336 -0.000031133 0.000004358 -0.000010621 -0.000031893 -0.000007310 -0.000013100 0.000035179 -0.000021633 0.000028019 0.000025469 0.000013927 0.000024240 -0.000012816 0.000016972 -0.000004890 -0.000004479 -0.000008806 -0.000002683 -0.000005041 0.000014484 -0.000003500 -0.000001272 -0.000007905 0.000014810 -0.000004259 0.000006204 312.0992999999998 AuxInfo=1/0/N:14,15,12,13,10,11,16,17,18,19,8,9,20,6,7,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33BrNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s5;s4;s6;s7;s8;s8;s10s12;s11s13;s9;s9;s16;s17;s1s18s19;s4;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000256658 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H13BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.0992999999998 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,16,17,18,19,8,9,20,6,7,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33BrNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s5;s4;s6;s7;s8;s8;s10s12;s11s13;s9;s9;s16;s17;s1s18s19;s4;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32608.inp" -scrdir="/scratch/" chk=000256658-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 000256658 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 79 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000189 0.000060 0.010309 0.004207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.338600e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1381.5781936342 227 527 227 68 68 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 33 33 33 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 0 312.0992999999998 AuxInfo=1/0/N:14,15,12,13,10,11,16,17,18,19,8,9,20,6,7,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33BrNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s5;s4;s6;s7;s8;s8;s10s12;s11s13;s9;s9;s16;s17;s1s18s19;s4;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.047486 0.000000 7.047230 2.393924 0.000000 6.331204 1.473698 1.473874 0.000000 7.904219 2.440162 2.439968 2.909080 0.000000 7.619238 1.403029 2.814690 2.521279 1.439201 0.000000 7.619614 2.814883 1.402896 2.521538 1.439187 2.487430 0.000000 8.826432 3.762998 3.762897 4.344965 1.441673 2.497399 2.497497 0.000000 4.788750 2.515330 2.515642 1.542687 3.756443 3.387007 3.387676 5.067900 0.000000 8.287084 2.457622 4.222361 3.798989 2.462540 1.407971 3.772554 2.862913 4.487247 0.000000 8.288502 4.222572 2.457655 3.799475 2.462506 3.772551 1.408010 2.863010 4.488671 4.924648 0.000000 9.403148 4.256538 4.913519 5.187526 2.474445 2.854492 3.795974 1.434658 5.855600 2.463459 4.297004 0.000000 9.403964 4.913609 4.256467 5.187696 2.474360 3.795847 2.854550 1.434636 5.856219 4.296883 2.463530 2.516915 0.000000 9.153860 3.749106 5.080561 4.961366 2.829816 2.450686 4.268794 2.455964 5.608614 1.424844 5.120216 1.399327 3.784056 0.000000 9.155352 5.080653 3.749047 4.961690 2.829680 4.268664 2.450671 2.455962 5.609804 5.120099 1.424829 3.784085 1.399359 4.911183 0.000000 4.247288 3.154981 3.157353 2.588419 3.668622 3.500857 3.503744 4.714263 1.420767 4.422138 4.427274 5.430900 5.433157 5.300815 5.305218 0.000000 4.245264 3.586958 3.585212 2.556474 5.139971 4.670562 4.669503 6.476476 1.415602 5.694195 5.692891 7.242239 7.241779 6.902922 6.901907 2.441581 0.000000 2.927221 4.471585 4.472959 3.884176 4.995937 4.820619 4.822628 5.903147 2.460648 5.577521 5.581664 6.532525 6.534492 6.384101 6.387894 1.410297 2.823696 0.000000 2.924614 4.794995 4.793469 3.870106 6.171693 5.739090 5.738205 7.402370 2.466436 6.644230 6.643258 8.116891 8.116589 7.780350 7.779636 2.834616 1.414671 2.461129 0.000000 1.965177 5.131941 5.131671 4.366043 6.090628 5.779342 5.779678 7.137974 2.823577 6.574525 6.575775 7.790074 7.790758 7.536054 7.537308 2.433812 2.427482 1.412645 1.408378 0.000000 6.724042 2.094275 2.094268 1.109489 3.841578 3.357291 3.357237 5.280648 2.147127 4.545832 4.545786 6.099564 6.099509 5.790443 5.790328 3.461169 2.569654 4.607661 3.983729 4.795325 0.000000 7.037990 1.020151 3.317816 2.123962 3.353885 2.081686 3.832786 4.572560 2.843387 2.638295 5.240772 4.830615 5.815012 4.052806 6.072361 3.544904 3.633864 4.696315 4.770571 5.193944 2.418024 0.000000 7.038247 3.317654 1.020138 2.124055 3.353878 3.832622 2.081804 4.572741 2.844229 5.240573 2.638739 5.815141 4.830938 6.072376 4.053202 3.549283 3.631067 4.699371 4.768296 5.194121 2.417483 4.163318 0.000000 8.347411 2.712301 4.868503 4.147405 3.460496 2.176470 4.660685 3.959389 4.743175 1.096575 5.901654 3.450103 5.393435 2.190150 6.191221 4.795184 5.771183 5.844025 6.679214 6.692001 4.732585 2.458664 5.871389 0.000000 8.349323 4.868765 2.712472 4.148069 3.460491 4.660729 2.176526 3.959495 4.745056 5.901687 1.096585 5.393567 3.450181 6.191359 2.190162 4.801733 5.769413 5.849472 6.677869 6.693678 4.732585 5.871722 2.459290 6.828352 0.000000 10.219236 5.351849 5.891789 6.255849 3.466186 3.949891 4.680953 2.188951 6.883830 3.457400 4.944168 1.095405 2.753835 2.172975 4.144676 6.360602 8.279562 7.381367 9.103674 8.689598 7.175799 5.911554 6.746044 4.354583 6.023468 0.000000 10.219910 5.891960 5.351788 6.256024 3.466198 4.680943 3.949953 2.189051 6.884353 4.944209 3.457388 2.754015 1.095409 4.144821 2.172904 6.362508 8.279144 7.383058 9.103365 8.690156 7.175796 6.745971 5.911865 6.023509 4.354543 2.536512 0.000000 9.808344 4.628279 6.145492 5.924073 3.925741 3.434205 5.364670 3.450154 6.510142 2.175392 6.193603 2.164529 4.676728 1.096004 5.893819 6.164267 7.748716 7.147669 8.566211 8.282312 6.708216 4.757163 7.145754 2.500439 7.271879 2.503316 4.856699 0.000000 9.810248 6.145590 4.628241 5.924454 3.925617 5.364552 3.434176 3.450169 6.511557 6.193503 2.175327 4.676777 2.164577 5.893836 1.096017 6.169513 7.747448 7.152353 8.565290 8.283874 6.708084 7.145764 4.757604 7.271758 2.500368 4.856565 2.503210 6.828490 0.000000 5.092198 3.048402 3.052542 2.805658 2.881780 2.938175 2.943409 3.740946 2.186954 3.797198 3.805837 4.448237 4.452137 4.463560 4.471028 1.094910 3.438678 2.165255 3.929471 3.422904 3.855719 3.606450 3.613302 4.359964 4.370372 5.330432 5.333677 5.355579 5.364217 0.000000 5.094677 3.801962 3.799109 2.749172 5.601051 5.063266 5.061214 7.007579 2.180487 6.108975 6.105899 7.788507 7.787305 7.398092 7.395574 3.439646 1.097902 3.921576 2.170173 3.419576 2.293170 3.757319 3.752187 6.111915 6.107683 8.856805 8.855744 8.242031 8.238881 4.351991 0.000000 3.026355 5.203771 5.205769 4.765731 5.360307 5.303192 5.305979 6.037269 3.452854 5.910965 5.916683 6.576023 6.578841 6.514466 6.519866 2.179109 3.917415 1.093730 3.449478 2.181067 5.586267 5.459144 5.463336 6.230299 6.237770 7.307651 7.310125 7.209551 7.216304 2.496596 5.015284 0.000000 3.027566 5.686873 5.684747 4.742249 7.204695 6.725440 6.723958 8.466027 3.458039 7.612246 7.610173 9.177881 9.177104 8.795362 8.793683 3.928318 2.186237 3.451572 1.093707 2.179452 4.657780 5.568536 5.565051 7.567425 7.564532 10.176006 10.175261 9.557180 9.555012 5.023158 2.505157 4.351624 0.000000 C17H13BrN2 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 0 312.0992999999998 AuxInfo=1/0/N:14,15,12,13,10,11,16,17,18,19,8,9,20,6,7,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33BrNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s5;s4;s6;s7;s8;s8;s10s12;s11s13;s9;s9;s16;s17;s1s18s19;s4;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5638473 0.1165948 0.1157239 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= 10585 NPrTT= 54072 LenC2= 9696 LenP2D= 31921. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 3.88D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -777.202570911674 -777.301491652392 -0.098920740717 -777.393983548038 -0.092491895646 -776.728722319863 0.665261228175 -777.393426405685 -0.664704085822 -777.475662282193 -0.082235876508 -777.476102026812 -0.000439744619 -777.476161199799 -0.000059172987 -777.476176139236 -0.000014939437 -777.476177610796 -0.000001471560 -777.476177667872 -0.000000057076 -777.476177673625 -0.000000005752 -777.476177673842 -0.000000000218 -777.476177673935 -0.000000000092 -777.476177673945 -0.000000000010 -777.476177674 15 7.646394127501e+02 -4.563738079795e+03 1.640044295737e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=340950742. IVT= 176299 IEndB= 176299 NGot= 939524096 MDV= 604499417 LenX= 604499417 LenY= 604447447 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523535 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=340784476. 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 100 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 6.94D+02 1.67D+01. AX will form 100 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.16D+02 3.08D+00. 99 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 9.34D-01 1.67D-01. 99 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 1.02D-03 4.64D-03. 84 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 1.65D-07 6.30D-05. 16 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 1.84D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 4.19D-15 5.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 500 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.012 -0.281 195.849 41.078 -0.020 183.259 495.823 -0.880 420.568 125.622 -0.250 412.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3033.800S 2018-02-23T21:34:52.000+01:00 -14.02289 -14.02288 -9.99782 -9.97101 -9.94896 -9.94894 -9.93061 -9.92960 -9.92872 -9.92864 -9.92407 -9.90843 -9.90653 -9.89973 -9.89972 -9.89543 -9.89542 -9.88832 -9.88831 -0.90128 -0.83370 -0.80861 -0.78388 -0.75596 -0.72919 -0.71114 -0.69832 -0.67601 -0.66847 -0.63615 -0.61744 -0.57562 -0.56511 -0.56438 -0.54675 -0.51760 -0.49205 -0.48694 -0.47284 -0.46646 -0.43715 -0.42610 -0.42440 -0.42268 -0.40338 -0.39843 -0.39820 -0.38884 -0.38097 -0.36117 -0.35299 -0.35217 -0.34721 -0.33289 -0.32946 -0.32374 -0.31191 -0.29982 -0.29048 -0.28386 -0.27574 -0.25900 -0.25183 -0.24656 -0.22532 -0.21522 -0.18103 -0.15526 -0.06626 -0.05858 -0.05134 -0.04214 -0.03437 0.01398 0.04092 0.04494 0.04569 0.05708 0.05831 0.06699 0.07878 0.09226 0.09948 0.11085 0.11095 0.12425 0.13629 0.13899 0.14007 0.14371 0.14657 0.14889 0.15782 0.16076 0.16844 0.17602 0.19241 0.19892 0.21369 0.21830 0.22262 0.23573 0.23922 0.24639 0.25769 0.26354 0.26853 0.27286 0.28065 0.29105 0.29835 0.29865 0.30648 0.31517 0.31633 0.32501 0.32855 0.33464 0.34301 0.34742 0.35598 0.35742 0.36730 0.37466 0.37516 0.37935 0.38286 0.38442 0.38774 0.38953 0.39977 0.40407 0.40414 0.40799 0.41252 0.41394 0.41680 0.42327 0.42397 0.43369 0.43706 0.43961 0.45727 0.45978 0.46790 0.47594 0.48327 0.49409 0.51611 0.52465 0.54351 0.55839 0.57346 0.57934 0.58876 0.59654 0.61646 0.61897 0.63050 0.63332 0.65031 0.65182 0.65415 0.68391 0.70273 0.71351 0.72283 0.73847 0.75271 0.77097 0.77502 0.82086 0.84317 0.84574 0.87548 0.89490 0.90159 0.91452 0.92018 0.93699 0.94186 0.96650 0.99650 0.99755 1.00554 1.00629 1.01760 1.03404 1.04533 1.11462 1.13445 1.13980 1.16864 1.17801 1.17810 1.19574 1.21351 1.25419 1.26632 1.27855 1.30779 1.35993 1.43605 1.44947 1.47598 1.52318 1.59317 7.44576 22.26605 22.31043 22.50160 22.50625 22.55253 22.57661 22.59796 22.60193 22.63453 22.63945 22.66695 22.68567 22.70377 22.74134 22.76488 22.77177 22.80952 31.53387 31.54664 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 Br N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.011921 -0.405251 -0.405283 -0.402521 0.026853 0.338592 0.338625 0.477800 0.569413 -0.463114 -0.462937 -0.495807 -0.495798 -0.207396 -0.207304 -0.350734 -0.463378 -0.195038 -0.173738 -0.224481 0.247473 0.289766 0.289780 0.219463 0.219442 0.236071 0.236060 0.219423 0.219400 0.273108 0.234474 0.253411 0.251707 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 N C C C C C C C C C C C C C C C C C 0.011921 -0.115486 -0.115503 -0.155048 0.026853 0.338592 0.338625 0.477800 0.569413 -0.243652 -0.243495 -0.259737 -0.259738 0.012028 0.012096 -0.077626 -0.228904 0.058373 0.077969 -0.224481 0.00000 3.31241598e-01 -6.56982076e-03 9.58739499e-01 2.96012141e+02 -2.80959652e-01 1.95849064e+02 4.10784545e+01 -2.04270923e-02 1.83259450e+02 -0.6377 -0.0007 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