Gaussian 09 GINC-KIMIK2032 CBGUSER 000222110 EM64L-G09RevD.01 1-Dec-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 306.06999999999977 0 1 AuxInfo=1/0/N:15,16,19,17,18,13,14,9,10,8,12,5,6,7,11,1,4,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33BrOO1NC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s6;s3s4s6;s1s9s10;s8;s8;s4;s4;s13;s14;s17s18;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7808.inp" -scrdir="/scratch/" chk=000222110.chk nprocshared=4 mem=7GB #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 000222110 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 16 16 14 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 1 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 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 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 12 7 33 11 11 15 16 7 8 9 7 10 11 13 14 12 20 12 21 17 22 18 23 24 25 26 27 28 29 19 30 19 31 32 1.9057 1.3429 1.052 1.2481 1.3818 1.4828 1.4762 1.4299 1.4769 1.3902 1.4188 1.4053 1.4817 1.4051 1.4046 1.4071 1.0949 1.3871 1.0929 1.3971 1.0882 1.3966 1.0909 1.1022 1.1107 1.1016 1.1055 1.1044 1.1047 1.3984 1.0886 1.3988 1.0889 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 11 15 7 7 8 7 7 10 2 2 5 5 5 13 5 5 12 6 6 12 3 3 4 1 1 9 8 8 17 8 8 18 4 4 4 24 24 25 4 4 4 27 27 28 13 13 19 14 14 19 17 17 18 2 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 33 15 16 16 8 9 9 10 11 11 5 6 6 13 14 14 12 20 20 12 21 21 4 6 6 9 10 10 17 22 22 18 23 23 24 25 26 25 26 26 27 28 29 28 29 29 19 30 30 19 31 31 18 32 32 112.5457 118.9536 124.9721 115.8224 121.2394 118.3468 120.4084 118.6773 117.393 123.84 116.2705 122.8045 120.9244 119.783 120.5396 119.6746 120.2159 119.7707 120.004 119.7506 119.9176 120.3182 118.083 119.2436 122.6454 118.9596 119.439 121.6014 119.9724 120.1459 119.8782 120.0045 119.6848 120.3038 111.1041 110.2923 110.3721 107.4769 109.4014 108.1007 111.421 110.7041 111.0456 106.8246 108.9362 107.7447 120.2396 119.7978 119.9624 120.2361 119.7753 119.9884 119.869 120.075 120.0555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 15 15 16 16 11 11 11 16 16 16 11 11 11 15 15 15 8 8 9 9 7 7 9 9 7 7 8 8 10 10 11 11 7 7 11 11 7 7 10 10 5 5 14 14 5 5 13 13 5 5 20 20 6 6 21 21 8 8 22 22 8 8 23 23 13 13 30 30 14 14 31 31 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 7 7 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 6 3 6 3 6 24 25 26 24 25 26 27 28 29 27 28 29 2 6 2 6 13 14 13 14 12 20 12 20 2 5 2 5 12 21 12 21 3 4 3 4 17 22 17 22 18 23 18 23 1 10 1 10 1 9 1 9 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32 -172.1887 7.5142 -5.6347 176.31 168.3457 -9.7097 110.8498 -8.2231 -127.6068 -63.6721 177.255 57.8713 -29.7701 -148.4989 91.8621 144.3789 25.6501 -93.9888 -5.243 175.0481 173.9184 -5.7904 -131.9449 48.6761 48.9108 -130.4682 0.354 -178.5289 179.5226 0.6398 -171.1137 8.5757 5.5754 -174.7352 -5.9057 172.7583 177.6338 -3.7022 -26.7956 151.2381 149.707 -32.2593 -178.8252 1.8557 0.5592 -178.7599 178.6994 -2.2593 -0.6803 178.361 -177.7234 2.2509 1.1569 -178.8689 -179.4306 0.5953 1.9108 -178.0633 -0.0264 -179.8939 179.2945 -0.573 0.2692 -179.9265 -178.7661 1.0382 -0.3873 179.8689 179.4799 -0.2639 0.2657 -179.9905 -179.5382 0.2057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 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= 10011 NPrTT= 50829 LenC2= 8943 LenP2D= 29093. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 4.06D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00369 0.00914 0.00986 0.01435 0.01671 0.01739 0.01832 0.01900 0.02022 0.02037 0.02075 0.02085 0.02098 0.02106 0.02108 0.02114 0.02120 0.02121 0.02132 0.02140 0.02200 0.02267 0.02951 0.04130 0.07136 0.07318 0.07440 0.07521 0.10021 0.15386 0.15612 0.15840 0.15908 0.15994 0.15999 0.16000 0.16005 0.16010 0.16032 0.16064 0.16160 0.16296 0.18441 0.21410 0.21930 0.22004 0.22461 0.23019 0.23716 0.23958 0.24709 0.24791 0.25008 0.25216 0.25357 0.29258 0.31885 0.32768 0.32975 0.33169 0.33241 0.33426 0.33459 0.33666 0.34227 0.34358 0.34579 0.34804 0.34947 0.34986 0.35046 0.35129 0.35305 0.36816 0.38176 0.39231 0.41215 0.41561 0.42521 0.43173 0.44946 0.45502 0.45838 0.45962 0.46815 0.47594 0.48112 0.51520 0.58196 0.61007 0.76751 1.05685 RFO step: Lambda=-7.32180557D-08. 1 2 0.00084370 0.00000049 0.00000045 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.71765 2.59597 1.97741 2.46491 2.61002 2.79440 2.78988 2.71445 2.82139 2.67701 2.73029 2.68768 2.81998 2.69185 2.68910 2.66264 2.06624 2.64397 2.06209 2.66524 2.07191 2.66693 2.06264 2.09234 2.07641 2.08771 2.07782 2.08906 2.09184 2.67229 2.07075 2.67152 2.07080 2.07070 1.85573 2.06124 2.19782 2.00665 2.14757 2.05650 2.07905 2.08192 2.04842 2.15084 2.07698 2.10370 2.10249 2.08406 2.13711 2.06172 2.11448 2.07740 2.08986 2.08283 2.10669 2.09265 2.07122 2.07132 2.14061 2.07995 2.08219 2.12089 2.11439 2.08789 2.08039 2.10550 2.08300 2.09466 1.93588 1.90684 1.90619 1.89131 1.90125 1.92240 1.93804 1.89106 1.95674 1.88683 1.90503 1.88403 2.09677 2.08923 2.09713 2.10569 2.08349 2.09400 2.08219 2.09995 2.10101 -3.00926 0.13772 -0.15507 2.99596 2.77598 -0.35617 1.75832 -0.32545 -2.42921 -1.19548 3.00394 0.90018 -0.25383 -2.32351 1.88230 2.68296 0.61328 -1.46409 -0.07855 3.05766 3.05059 -0.09639 -2.53963 0.62896 0.61457 -2.50003 0.00576 -3.07798 3.13540 0.05167 -3.00962 0.13744 0.06626 -3.06987 -0.08574 3.00737 3.12564 -0.06444 -0.34135 2.79081 2.73172 -0.41932 -3.10496 0.07142 0.01080 -3.09601 3.09898 -0.04866 -0.01595 3.11960 -3.07733 0.04550 0.00600 3.12883 3.11854 -0.00426 0.02504 -3.09777 0.00079 -3.13032 3.10774 -0.02337 0.00966 -3.13446 -3.12585 0.01322 -0.00742 -3.14040 3.12364 -0.00934 0.00225 3.13522 -3.13681 -0.00383 0.00002 0.00000 0.00004 -0.00005 0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00005 0.00004 0.00003 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00006 -0.00002 -0.00003 -0.00003 0.00007 -0.00005 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 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 -0.00001 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 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00009 -0.00019 -0.00005 -0.00010 0.00007 -0.00001 -0.00005 0.00006 0.00006 -0.00010 -0.00001 -0.00002 -0.00003 -0.00003 -0.00006 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00008 0.00001 0.00013 -0.00001 -0.00012 -0.00015 0.00009 0.00006 -0.00009 -0.00006 0.00016 -0.00005 0.00004 0.00001 -0.00010 0.00000 0.00010 0.00007 0.00011 -0.00018 -0.00004 -0.00005 0.00009 0.00004 -0.00009 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00004 -0.00006 0.00005 0.00007 0.00003 0.00000 0.00002 0.00004 -0.00010 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00022 0.00033 -0.00007 0.00011 0.00064 0.00082 0.00023 0.00022 0.00025 -0.00041 -0.00042 -0.00040 -0.00151 -0.00140 -0.00141 -0.00081 -0.00071 -0.00072 0.00036 0.00025 0.00032 0.00021 0.00026 0.00043 0.00030 0.00046 -0.00010 -0.00006 -0.00013 -0.00009 -0.00030 -0.00018 -0.00023 -0.00012 0.00002 0.00012 -0.00005 0.00005 0.00001 -0.00017 0.00006 -0.00012 0.00012 0.00013 -0.00004 -0.00002 -0.00015 -0.00017 0.00001 -0.00001 -0.00020 -0.00007 -0.00025 -0.00012 0.00024 0.00011 0.00014 0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00004 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00005 -0.00004 0.00009 0.00003 -0.00002 0.00006 -0.00007 0.00006 0.00006 0.00003 0.00003 0.00004 0.00005 -0.00001 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00004 0.00002 0.00001 0.00002 0.00001 0.00008 -0.00006 0.00009 -0.00008 0.00010 -0.00007 -0.00003 -0.00001 0.00008 -0.00006 -0.00006 0.00001 0.00005 0.00004 0.00002 -0.00006 0.00007 0.00001 -0.00007 0.00001 0.00008 -0.00009 0.00006 0.00001 -0.00008 0.00005 -0.00003 -0.00002 0.00002 0.00006 -0.00008 0.00003 -0.00003 0.00000 0.00004 0.00004 -0.00007 -0.00013 0.00013 0.00000 -0.00002 -0.00006 0.00013 -0.00003 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00036 0.00000 0.00047 0.00041 0.00022 0.00016 -0.00181 -0.00169 -0.00167 -0.00161 -0.00149 -0.00147 -0.00055 -0.00047 -0.00049 -0.00079 -0.00071 -0.00073 -0.00010 0.00026 -0.00008 0.00028 -0.00061 -0.00060 -0.00063 -0.00061 0.00001 -0.00006 0.00002 -0.00005 0.00000 -0.00036 0.00011 -0.00026 0.00015 0.00015 0.00004 0.00004 -0.00021 -0.00015 -0.00010 -0.00004 0.00010 0.00010 0.00009 0.00009 -0.00004 -0.00010 -0.00003 -0.00009 -0.00018 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-0.00158 -0.00147 -0.00143 -0.00202 -0.00191 -0.00187 -0.00206 -0.00187 -0.00190 -0.00161 -0.00142 -0.00145 0.00026 0.00051 0.00024 0.00049 -0.00035 -0.00017 -0.00033 -0.00016 -0.00009 -0.00012 -0.00011 -0.00014 -0.00029 -0.00054 -0.00013 -0.00038 0.00017 0.00026 -0.00001 0.00008 -0.00020 -0.00032 -0.00004 -0.00015 0.00021 0.00023 0.00005 0.00007 -0.00018 -0.00026 -0.00001 -0.00009 -0.00038 -0.00029 -0.00035 -0.00026 0.00034 0.00025 0.00024 0.00015 -0.00004 -0.00002 -0.00006 -0.00003 -0.00003 -0.00002 0.00005 0.00006 -0.00001 -0.00006 -0.00003 -0.00008 0.00004 0.00009 0.00003 0.00008 3.71769 2.59607 1.97727 2.46481 2.61002 2.79450 2.78985 2.71445 2.82138 2.67714 2.73024 2.68770 2.81999 2.69186 2.68912 2.66258 2.06622 2.64400 2.06207 2.66524 2.07190 2.66694 2.06261 2.09231 2.07641 2.08767 2.07787 2.08904 2.09184 2.67229 2.07075 2.67150 2.07080 2.07069 1.85579 2.06122 2.19799 2.00658 2.14779 2.05642 2.07890 2.08177 2.04859 2.15084 2.07683 2.10365 2.10270 2.08405 2.13716 2.06167 2.11445 2.07742 2.08988 2.08292 2.10687 2.09238 2.07124 2.07129 2.14062 2.08004 2.08207 2.12093 2.11441 2.08795 2.08031 2.10552 2.08300 2.09465 1.93588 1.90684 1.90605 1.89122 1.90145 1.92244 1.93802 1.89103 1.95691 1.88670 1.90507 1.88399 2.09679 2.08922 2.09712 2.10571 2.08349 2.09399 2.08216 2.09997 2.10102 -3.00868 0.13806 -0.15467 2.99648 2.77684 -0.35520 1.75674 -0.32692 -2.43063 -1.19750 3.00203 0.89831 -0.25589 -2.32538 1.88040 2.68136 0.61187 -1.46554 -0.07828 3.05817 3.05084 -0.09590 -2.53998 0.62878 0.61424 -2.50018 0.00567 -3.07810 3.13529 0.05153 -3.00991 0.13690 0.06613 -3.07024 -0.08557 3.00764 3.12563 -0.06436 -0.34155 2.79048 2.73168 -0.41947 -3.10475 0.07165 0.01085 -3.09594 3.09879 -0.04892 -0.01596 3.11951 -3.07771 0.04521 0.00564 3.12856 3.11889 -0.00401 0.02528 -3.09762 0.00075 -3.13034 3.10769 -0.02340 0.00963 -3.13448 -3.12580 0.01327 -0.00743 -3.14046 3.12361 -0.00941 0.00229 3.13531 -3.13677 -0.00375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000016 0.003866 0.000844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.489883e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 12 7 33 11 11 15 16 7 8 9 7 10 11 13 14 12 20 12 21 17 22 18 23 24 25 26 27 28 29 19 30 19 31 32 1.9673 1.3737 1.0464 1.3044 1.3812 1.4787 1.4763 1.4364 1.493 1.4166 1.4448 1.4223 1.4923 1.4245 1.423 1.409 1.0934 1.3991 1.0912 1.4104 1.0964 1.4113 1.0915 1.1072 1.0988 1.1048 1.0995 1.1055 1.107 1.4141 1.0958 1.4137 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 11 11 15 7 7 8 7 7 10 2 2 5 5 5 13 5 5 12 6 6 12 3 3 4 1 1 9 8 8 17 8 8 18 4 4 4 24 24 25 4 4 4 27 27 28 13 13 19 14 14 19 17 17 18 2 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 33 15 16 16 8 9 9 10 11 11 5 6 6 13 14 14 12 20 20 12 21 21 4 6 6 9 10 10 17 22 22 18 23 23 24 25 26 25 26 26 27 28 29 28 29 29 19 30 30 19 31 31 18 32 32 106.3256 118.1006 125.9258 114.9725 123.0464 117.8288 119.121 119.2854 117.3659 123.234 119.0022 120.5331 120.464 119.4078 122.4472 118.1277 121.1509 119.0265 119.7399 119.3372 120.7044 119.9002 118.6721 118.6781 122.6476 119.1726 119.3005 121.5183 121.1456 119.6274 119.1975 120.6365 119.3473 120.0153 110.9178 109.2541 109.2166 108.3641 108.9337 110.1453 111.0417 108.3499 112.1127 108.1075 109.1503 107.9468 120.1362 119.7043 120.1569 120.6474 119.375 119.9775 119.3006 120.3184 120.3791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 33 33 15 15 16 16 11 11 11 16 16 16 11 11 11 15 15 15 8 8 9 9 7 7 9 9 7 7 8 8 10 10 11 11 7 7 11 11 7 7 10 10 5 5 14 14 5 5 13 13 5 5 20 20 6 6 21 21 8 8 22 22 8 8 23 23 13 13 30 30 14 14 31 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 7 7 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 6 3 6 3 6 24 25 26 24 25 26 27 28 29 27 28 29 2 6 2 6 13 14 13 14 12 20 12 20 2 5 2 5 12 21 12 21 3 4 3 4 17 22 17 22 18 23 18 23 1 10 1 10 1 9 1 9 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 -172.418 7.891 -8.8849 171.656 159.0518 -20.4073 100.7446 -18.6469 -139.1833 -68.4957 172.1128 51.5765 -14.5434 -133.1273 107.8481 153.7225 35.1386 -83.886 -4.5004 175.1909 174.7861 -5.5226 -145.5101 36.0367 35.2122 -143.2411 0.3299 -176.355 179.6453 2.9604 -172.4386 7.8749 3.7962 -175.8904 -4.9124 172.3097 179.0858 -3.6922 -19.5577 159.9014 156.5158 -24.0251 -177.9012 4.092 0.6187 -177.388 177.5582 -2.7879 -0.9139 178.74 -176.318 2.607 0.3436 179.2686 178.6794 -0.2442 1.4346 -177.489 0.0454 -179.3541 178.0606 -1.339 0.5534 -179.5912 -179.0982 0.7572 -0.4252 -179.9317 178.9716 -0.5349 0.1287 179.6349 -179.7258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.06999999999977 AuxInfo=1/0/N:15,16,19,17,18,13,14,9,10,8,12,5,6,7,11,1,4,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33BrOO1NC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s6;s3s4s6;s1s9s10;s8;s8;s4;s4;s13;s14;s17s18;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.018056 0.000000 6.442742 2.565527 0.000000 5.722962 4.149097 2.256303 0.000000 4.171882 2.355442 4.227275 4.932439 0.000000 4.173718 2.425095 2.358007 2.512678 2.478511 0.000000 4.682569 1.342936 2.802594 3.715358 1.429940 1.418816 0.000000 5.344245 2.793158 5.179052 6.200362 1.476874 3.833266 2.533052 0.000000 2.865036 3.617138 5.005820 5.201557 1.390246 2.821878 2.421842 2.488465 0.000000 2.855572 3.674373 3.606097 3.078532 2.834034 1.405328 2.429329 4.310860 2.439126 0.000000 5.399039 2.836737 1.248144 1.381770 3.806401 1.481694 2.478489 5.004896 4.301146 2.547447 0.000000 1.905733 4.115627 4.745092 4.430180 2.425200 2.415276 2.777655 3.781176 1.407079 1.387088 3.800735 0.000000 5.691871 3.988387 6.349665 7.135459 2.493410 4.851171 3.671606 1.405125 3.047726 5.148724 6.064015 4.402693 0.000000 6.428585 2.821175 5.294472 6.751964 2.502431 4.483250 3.098817 1.404586 3.627772 5.174486 5.434617 4.821616 2.429281 0.000000 7.142936 5.051301 2.696872 1.482790 6.239778 3.856708 4.918028 7.414139 6.628968 4.520183 2.468133 5.888300 8.398409 7.803738 0.000000 5.146945 5.058229 3.634845 1.476234 5.263860 3.034566 4.327921 6.614381 5.203973 3.015510 2.535135 4.224123 7.344404 7.415161 2.506964 0.000000 6.985625 4.910593 7.410021 8.389342 3.775759 6.136217 4.862574 2.426452 4.386511 6.516586 7.269921 5.767785 1.397087 2.798501 9.584996 8.672127 0.000000 7.594735 4.024820 6.532345 8.067205 3.781351 5.850698 4.447608 2.425934 4.805423 6.536447 6.756047 6.091681 2.798667 1.396575 9.070884 8.732165 2.420856 0.000000 7.838871 4.929831 7.493217 8.805026 4.280057 6.560762 5.179862 2.803353 5.114369 7.113867 7.572638 6.492237 2.423910 2.423720 9.890693 9.296280 1.398434 1.398777 0.000000 2.965980 4.503742 6.080930 6.270406 2.154799 3.916421 3.421283 2.700877 1.094886 3.424132 5.395581 2.172423 2.850927 3.867549 7.709958 6.175853 4.064225 4.828381 4.910519 0.000000 2.963598 4.572600 3.935761 2.864944 3.926006 2.168273 3.421957 5.402840 3.427500 1.092893 2.790837 2.156137 6.219669 6.236744 4.218194 2.535567 7.595365 7.608833 8.205616 4.321384 0.000000 5.186775 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21203 0.79421 1.36078 1.01211 1.30256 0.52265 0.23069 0.50117 0.03129 0.01291 0.01996 1.13223 0.85951 0.94102 0.89373 1.21382 1.07651 1.18771 0.39828 0.28843 0.41954 1.13237 0.85937 0.95418 0.87629 1.24654 1.10693 1.07402 0.46849 0.32577 0.30873 1.15919 0.83112 0.82057 0.69000 0.98808 1.07615 1.01066 0.11780 0.27813 0.16605 1.17428 0.81379 0.75254 0.43582 0.91317 0.89834 0.82207 -0.13210 -0.12109 0.20591 1.17419 0.81391 0.74356 0.41681 0.89450 0.90225 0.86408 -0.07971 -0.09150 0.24204 1.17438 0.81370 0.76921 0.36571 0.95457 0.79726 0.79977 0.11318 0.08643 0.14625 1.17431 0.81384 0.75410 0.42501 0.89279 0.81314 0.91772 -0.10548 0.16671 -0.20483 1.17436 0.81389 0.75313 0.54543 0.92694 0.91114 0.79087 0.13358 0.08184 0.19944 1.17432 0.81390 0.75076 0.53089 0.94778 0.89718 0.79497 0.13350 -0.02908 0.20505 1.17445 0.81389 0.78733 0.23091 0.86441 0.84537 0.81212 0.04204 0.12954 0.08214 1.17438 0.81397 0.73532 0.71735 0.94777 0.78837 0.84494 0.07379 -0.03154 0.24419 1.17436 0.81398 0.75238 0.54320 0.91608 0.79135 0.92192 0.07218 0.23784 0.19752 1.17437 0.81396 0.75592 0.54101 0.93169 0.77201 0.91799 0.07745 0.19902 0.17392 1.17425 0.81440 0.73224 0.70597 0.85105 0.87621 0.96034 0.13989 0.14990 0.23078 1.17425 0.81441 0.73302 0.71579 0.96100 0.91488 0.81409 0.22651 0.17557 0.12046 1.17438 0.81412 0.75479 0.51102 0.92060 0.78297 0.91983 0.07324 0.20241 0.08029 1.17438 0.81410 0.75512 0.51380 0.91566 0.78385 0.92383 0.00096 0.23951 0.12325 1.17439 0.81414 0.75588 0.52037 0.93279 0.78273 0.90433 0.14852 0.21893 -0.00931 0.51208 0.21398 0.51540 0.22634 0.51982 0.23107 0.51557 0.22397 0.51166 0.25433 0.49906 0.21435 0.51258 0.25513 0.50852 0.22131 0.51137 0.24786 0.51347 0.25103 0.51971 0.25170 0.51947 0.25066 0.51978 0.24845 0.42462 0.16985 3.0737 -0.8667 -1.8144 3.6730 -92.4305 -128.2493 -117.5134 -3.6292 -6.3333 1.7646 20.3006 -15.5182 -4.7824 -3.6292 -6.3333 1.7646 47.7983 -73.0770 99.9273 7.0279 -55.0238 -0.2558 -14.9037 -27.8154 34.8023 19.3715 -5253.1447 -2332.6808 -875.4847 -15.2378 171.0243 -50.5269 440.8193 222.8407 446.0051 -1383.7270 -1085.4350 -539.5415 131.1238 62.5353 8.1384 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 0 306.06999999999977 AuxInfo=1/0/N:15,16,19,17,18,13,14,9,10,8,12,5,6,7,11,1,4,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33BrOO1NC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s6;s3s4s6;s1s9s10;s8;s8;s4;s4;s13;s14;s17s18;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.150279 0.000000 6.587875 2.486748 0.000000 5.762089 4.179654 2.310359 0.000000 4.265163 2.421545 4.249679 4.989522 0.000000 4.253179 2.447706 2.407579 2.521558 2.501035 0.000000 4.782033 1.373727 2.816063 3.770969 1.436424 1.444807 0.000000 5.418718 2.918654 5.229936 6.309054 1.493017 3.888720 2.575150 0.000000 2.925385 3.694504 5.051839 5.227198 1.416615 2.832823 2.443355 2.508881 0.000000 2.919229 3.729019 3.690357 3.056439 2.873829 1.422262 2.473993 4.365861 2.450314 0.000000 5.479485 2.833441 1.304373 1.381164 3.838821 1.492269 2.509278 5.080190 4.323534 2.564390 0.000000 1.967294 4.187785 4.822617 4.436030 2.461133 2.435224 2.816802 3.814382 1.409010 1.399129 3.827440 0.000000 5.628786 4.231926 6.502294 7.352665 2.519277 4.953533 3.782567 1.424464 2.977775 5.185579 6.227315 4.359061 0.000000 6.626513 2.866436 5.303873 6.830803 2.556134 4.555450 3.129500 1.423010 3.746082 5.295389 5.493397 4.952130 2.442394 0.000000 7.163092 5.053623 2.714849 1.478735 6.279718 3.851450 4.953839 7.513543 6.639553 4.489138 2.453217 5.880089 8.632869 7.854507 0.000000 5.248453 5.122561 3.681013 1.476342 5.377968 3.083759 4.425599 6.768300 5.293589 3.042375 2.545583 4.292633 7.599014 7.538641 2.491906 0.000000 6.930037 5.184226 7.592295 8.638628 3.823816 6.262399 4.993596 2.469108 4.351363 6.575831 7.463200 5.747219 1.410386 2.825232 9.860790 8.948621 0.000000 7.758572 4.145106 6.595941 8.199694 3.844679 5.951561 4.517616 2.462407 4.905162 6.660922 6.863067 6.205973 2.814111 1.411279 9.188401 8.897858 2.440291 0.000000 7.899790 5.156972 7.640620 9.020978 4.349210 6.691752 5.298988 2.857107 5.159297 7.218706 7.745769 6.549785 2.447767 2.454450 10.117520 9.538183 1.414116 1.413706 0.000000 3.010081 4.580514 6.120154 6.299639 2.169208 3.926043 3.435729 2.696935 1.093405 3.433079 5.416911 2.170100 2.688710 3.980906 7.722739 6.278815 3.944557 4.911929 4.907459 0.000000 3.006226 4.621532 4.046070 2.820738 3.963568 2.190547 3.468034 5.455339 3.433450 1.091213 2.815281 2.161121 6.248638 6.360983 4.169986 2.526644 7.645509 7.736023 8.306784 4.323702 0.000000 5.010711 4.741383 6.790927 7.298127 2.723030 4.966184 4.033168 2.185265 2.712690 4.950397 6.314624 3.980764 1.096409 3.439247 8.659544 7.329427 2.167947 3.910043 3.435332 2.252941 5.949689 0.000000 6.835155 2.293359 4.580499 6.334455 2.776699 4.232342 2.868073 2.176878 4.058831 5.147642 4.958696 5.058264 3.433286 1.091500 7.225894 7.219903 3.916641 2.173523 3.441289 4.506611 6.152528 4.344646 0.000000 7.842991 5.416314 3.202058 2.140491 6.764999 4.449528 5.436607 7.918586 7.202369 5.167478 3.065533 6.520167 8.975097 8.255672 1.107219 2.842999 10.162530 9.535149 10.423532 8.280173 4.915915 8.986189 7.668398 0.000000 7.601358 4.764485 2.280728 2.113193 6.287010 3.986567 4.893380 7.421289 6.806469 4.824580 2.524610 6.184939 8.647893 7.569350 1.098788 3.419135 9.806266 8.871097 9.913646 7.895994 4.646304 8.809109 6.821342 1.788815 0.000000 7.327323 6.000279 3.675049 2.117210 7.024629 4.532972 5.766525 8.337178 7.215915 4.898021 3.272784 6.290648 9.437128 8.736733 1.104769 2.687651 10.710114 10.099475 11.016868 8.273929 4.345471 9.401373 8.110254 1.800071 1.806653 0.000000 4.582346 4.809629 3.917121 2.134068 4.704332 2.734976 3.953566 6.069370 4.528939 2.540274 2.696765 3.592991 6.761220 6.979283 3.397667 1.099537 8.118729 8.301380 8.814144 5.460768 2.262459 6.401234 6.807312 3.654764 4.220988 3.750756 0.000000 6.200672 5.820173 4.245811 2.104590 6.257648 4.023729 5.268773 7.581823 6.242002 4.098332 3.301257 5.298873 8.368465 8.328579 2.567767 1.105485 9.685423 9.652070 10.275088 7.213002 3.609751 8.079794 8.010778 2.508292 3.630681 2.693850 1.785118 0.000000 4.971638 5.845249 4.374301 2.152974 5.866584 3.596030 5.022513 7.324315 5.568353 3.185545 3.211566 4.374631 8.140076 8.137437 2.982071 1.106955 9.524779 9.522446 10.154941 6.495208 2.332518 7.819423 7.814115 3.530954 3.874286 2.783196 1.798024 1.789298 0.000000 7.339606 6.191700 8.559802 9.466228 4.691504 7.112060 5.919012 3.456821 5.009208 7.303871 8.352889 6.369203 2.172925 3.920914 10.730107 9.654300 1.095793 3.436602 2.181147 4.441419 8.344314 2.488333 5.012264 10.998979 10.741376 11.562917 8.758049 10.361418 10.215110 0.000000 8.690665 4.595867 6.940354 8.748404 4.723470 6.623118 5.197065 3.449547 5.850036 7.441889 7.384362 7.095066 3.909910 2.170190 9.614132 9.575330 3.435541 1.095820 2.178875 5.913381 8.493513 5.005812 2.494857 9.955090 9.185220 10.543941 9.062811 10.311771 10.215130 4.346139 0.000000 8.912207 6.151951 8.636732 10.081788 5.444907 7.776906 6.374235 3.952871 6.225037 8.313704 8.799383 7.623072 3.442033 3.447408 11.148346 10.612465 2.182856 2.183135 1.095766 5.905309 9.401400 4.340077 4.346200 11.427247 10.916084 12.065516 9.883570 11.328924 11.243950 2.517773 2.515398 0.000000 6.518397 1.046400 1.523549 3.525692 3.267686 2.418762 1.946846 3.945970 4.383019 3.821183 2.221439 4.588908 5.257927 3.853701 4.188920 4.672470 6.229752 5.101105 6.171943 5.359997 4.528567 5.707005 3.137020 4.559645 3.794180 5.161373 4.574918 5.305815 5.411416 7.232555 5.440207 7.144708 0.000000 0.3053982 0.2034752 0.1265570 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= 214 214 214 214 214 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 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 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= 10011 NPrTT= 50829 LenC2= 8891 LenP2D= 28887. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 4.27D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -797.247742178418 -797.236319387357 0.011422791061 -797.433803079207 -0.197483691850 -797.471616209907 -0.037813130700 -797.551531380291 -0.079915170384 -797.555736498948 -0.004205118657 -797.556404814372 -0.000668315424 -797.556517872319 -0.000113057947 -797.556526461473 -0.000008589154 -797.556527378101 -0.000000916628 -797.556527490764 -0.000000112662 -797.556527498479 -0.000000007715 -797.556527500240 -0.000000001761 -797.556527500326 -0.000000000086 -797.556527500358 -0.000000000031 -797.556527500326 0.000000000032 -797.556527500 16 7.854872413095e+02 -4.495801222691e+03 1.591433668944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665112. IVT= 165127 IEndB= 165127 NGot= 939524096 MDV= 649182875 LenX= 649182875 LenY= 649134473 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.20927433e+00 -3.40989706e-01 -7.13844023e-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 8 8 7 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 1 0.003967964 0.020957797 -0.007858344 0.006566969 -0.041089808 0.021114651 -0.016543093 -0.043562719 0.046888374 0.008085866 0.001384178 -0.008910792 0.002408179 -0.007079233 0.003763628 0.004435447 -0.000420090 -0.002175640 -0.002928397 0.011648749 -0.002575976 0.009298609 0.001653698 -0.000560144 -0.000236918 0.010761525 -0.008798173 0.011280836 0.003357166 -0.003488984 0.014301034 0.025426525 -0.031037746 -0.005653831 -0.004070761 0.002324975 0.000012167 0.003676192 -0.003795157 0.003223866 -0.002654847 0.008118556 -0.004003410 -0.001777564 0.008992903 -0.001305013 0.001961666 -0.001996376 -0.006949836 0.001262255 -0.008051096 -0.001857446 -0.003038150 0.008998700 -0.010022647 -0.002962020 0.000919699 0.000252589 -0.000344835 0.000835407 -0.001668501 0.000907420 -0.000687134 0.002414863 0.001656080 -0.004552029 0.000256335 0.000481488 0.000806301 0.000370695 -0.000626458 -0.003318627 -0.001482889 0.004851364 -0.006368326 0.002138668 0.002130796 -0.001912206 0.000956446 0.000573576 0.003043605 0.000377539 -0.002551248 0.003376137 0.001714433 0.001354124 -0.002373045 -0.003236238 0.000200632 -0.003809545 -0.001445465 -0.001520452 0.004198425 -0.005130674 -0.001692280 0.000495339 -0.009598147 0.019145233 -0.011607361 0.046888374 0.010603975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -797.569870477691 -797.569879358354 -0.000008880662 -797.569879020775 0.000000337579 -797.569879438378 -0.000000417603 -797.569879449998 -0.000000011621 -797.569879454764 -0.000000004766 -797.569879455280 -0.000000000516 -797.569879455297 -0.000000000016 -797.569879455296 0.000000000000 -797.569879455 9 7.847797846317e+02 -4.465555490418e+03 1.576628740205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665112. IVT= 165127 IEndB= 165127 NGot= 939524096 MDV= 649182875 LenX= 649182875 LenY= 649134473 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= 24090 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.75005 -0.34920 -0.39977 0.53705 0.17273 0.37984 -0.56231 -0.83426 0.14635 0.26318 -0.61054 -0.27285 0.33899 0.13216 0.76800 -0.40792 0.02147 -0.44412 -0.89792 -1.04161 0.00095 -1.99745 1.43314 -1.85058 0.17057 0.47780 -0.12435 1.69555 -1.21447 -1.00620 0.99207 0.12803 0.24873 -0.89519 0.32732 -0.57038 -0.58608 0.18128 0.01720 -0.10968 -0.04642 -0.01639 -0.03194 -0.02710 -0.00418 -0.02966 -0.03747 0.02093 -0.00184 0.02809 -0.01788 -0.00460 0.00589 0.03229 0.00002 -0.01142 -0.03616 -0.02954 -0.01929 -0.05650 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21380 0.78814 1.35936 1.00414 1.29654 0.53312 0.24593 0.50527 0.03101 0.01239 0.02044 1.13229 0.85943 0.94535 0.90430 1.21434 1.07050 1.17358 0.38414 0.30765 0.42067 1.13245 0.85930 0.95546 0.90330 1.24523 1.08337 1.06755 0.46426 0.33890 0.33966 1.15919 0.83112 0.82059 0.69273 0.97186 1.09944 1.00261 0.09831 0.30458 0.15700 1.17432 0.81382 0.75058 0.46944 0.90733 0.88514 0.81696 -0.13539 -0.13316 0.19702 1.17424 0.81395 0.74145 0.44989 0.88518 0.89014 0.85938 -0.08267 -0.06044 0.23527 1.17444 0.81373 0.76596 0.41244 0.94234 0.79010 0.78988 0.10009 0.07591 0.14775 1.17436 0.81387 0.75243 0.45462 0.88645 0.82306 0.88957 -0.12007 0.13939 -0.14553 1.17438 0.81390 0.75356 0.55894 0.92880 0.90110 0.78637 0.12382 0.07459 0.19686 1.17435 0.81393 0.75125 0.54831 0.94647 0.88538 0.79394 0.13324 -0.01720 0.20910 1.17452 0.81393 0.78442 0.26352 0.86148 0.82957 0.79426 0.02730 0.11321 0.09357 1.17446 0.81396 0.73518 0.73245 0.94322 0.76671 0.83409 0.05779 0.00198 0.23679 1.17439 0.81400 0.75115 0.56206 0.91516 0.80113 0.89522 0.05230 0.24130 0.19096 1.17440 0.81398 0.75542 0.56258 0.93590 0.78424 0.88655 0.07216 0.19154 0.17735 1.17425 0.81437 0.73494 0.70261 0.84332 0.89021 0.95448 0.13151 0.15076 0.22454 1.17425 0.81439 0.73339 0.72355 0.96401 0.92990 0.79589 0.22086 0.19000 0.10826 1.17441 0.81413 0.75393 0.52799 0.92090 0.79527 0.89026 0.07464 0.18695 0.10250 1.17441 0.81412 0.75469 0.52708 0.91308 0.79832 0.89371 -0.01133 0.23257 0.14350 1.17443 0.81416 0.75591 0.53321 0.93352 0.79181 0.87490 0.14029 0.19000 0.03195 0.51238 0.21675 0.51547 0.21358 0.51716 0.24472 0.51240 0.21172 0.50918 0.25466 0.50451 0.21047 0.51141 0.26017 0.51040 0.21328 0.51126 0.24623 0.51088 0.25071 0.51630 0.25868 0.51609 0.25823 0.51603 0.25546 0.43395 0.17329 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 O O N 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 H -0.010131 -0.412260 -0.389490 -0.137434 0.253939 0.093615 -0.012638 0.331865 -0.312310 -0.238765 0.244223 -0.296624 -0.397659 -0.354119 -0.621000 -0.654500 -0.240970 -0.240167 -0.240177 0.270861 0.270950 0.238126 0.275877 0.236164 0.285017 0.228419 0.276319 0.242512 0.238405 0.225013 0.225674 0.228511 0.392755 0.00000 1.39177142e+00 -1.27208102e-01 -7.41057722e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5375 -0.3233 -1.8836 4.0208 -88.2557 -130.1340 -119.2345 -3.9798 -6.3433 1.4082 24.2857 -17.5926 -6.6931 -3.9798 -6.3433 1.4082 60.9808 -58.8833 112.8365 4.4666 -49.0533 3.1423 -7.4526 -25.4962 37.4746 24.0861 -5356.6505 -2323.9979 -942.1044 -21.5105 177.7647 -4.1869 510.7832 240.3433 509.2948 -1429.2859 -1148.3632 -540.0285 125.0889 58.2725 14.1555 0 -797.5698795 5.869E-9 2.301E-5 18.0558085,-13.0796618,-4.9761467,-2.9588634,-4.7160886,1.0469325 C01 [X(C15H14Br1N1O2)] 1.3917714 -0.1272081 -0.7410577 @ 0.000011505 0.000010440 -0.000014904 -0.000046664 0.000023167 -0.000028652 0.000032861 0.000040655 -0.000029188 -0.000017771 0.000001364 -0.000034237 -0.000083940 -0.000069321 0.000043860 0.000013479 -0.000050409 0.000018524 0.000020419 0.000014831 -0.000021595 0.000059160 0.000029965 -0.000016596 0.000022159 0.000016811 -0.000015114 0.000023584 -0.000017206 0.000013162 -0.000008300 -0.000033903 0.000053668 -0.000027373 0.000028524 -0.000011677 -0.000000241 0.000008610 0.000000411 -0.000006137 -0.000009306 0.000025317 0.000035004 -0.000021405 -0.000025561 0.000034827 0.000021614 0.000045284 0.000008792 0.000013407 -0.000011930 -0.000008342 0.000002906 -0.000000941 -0.000019840 -0.000016140 0.000013683 0.000002970 0.000006152 -0.000001063 -0.000014510 0.000019255 -0.000008573 -0.000011660 -0.000000867 -0.000006171 -0.000002953 0.000000883 -0.000005878 -0.000018478 -0.000003792 0.000013582 -0.000000564 -0.000001442 -0.000000602 -0.000015298 0.000007718 -0.000000249 -0.000008098 -0.000013046 -0.000014977 -0.000000001 0.000000782 0.000002728 -0.000003895 0.000000729 -0.000016724 -0.000002621 0.000001538 -0.000002097 0.000001412 -0.000001750 0.000005540 -0.000002646 0.000005009 0.000004093 0.000033159 -0.000015771 0.000026875 306.06999999999977 AuxInfo=1/0/N:15,16,19,17,18,13,14,9,10,8,12,5,6,7,11,1,4,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33BrOO1NC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s6;s3s4s6;s1s9s10;s8;s8;s4;s4;s13;s14;s17s18;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000222110 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.06999999999977 0 1 AuxInfo=1/0/N:15,16,19,17,18,13,14,9,10,8,12,5,6,7,11,1,4,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33BrOO1NC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s6;s3s4s6;s1s9s10;s8;s8;s4;s4;s13;s14;s17s18;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4742.inp" -scrdir="/scratch/" chk=000222110-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 000222110 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 16 16 14 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 1 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 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| 0.000228 0.000049 0.050484 0.015750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.286275e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1306.5770268870 219 507 219 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 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 0 306.06999999999977 AuxInfo=1/0/N:15,16,19,17,18,13,14,9,10,8,12,5,6,7,11,1,4,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33BrOO1NC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s6;s3s4s6;s1s9s10;s8;s8;s4;s4;s13;s14;s17s18;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.150279 0.000000 6.587875 2.486748 0.000000 5.762089 4.179655 2.310360 0.000000 4.265163 2.421546 4.249680 4.989522 0.000000 4.253179 2.447706 2.407579 2.521558 2.501035 0.000000 4.782033 1.373728 2.816063 3.770969 1.436424 1.444807 0.000000 5.418718 2.918654 5.229936 6.309054 1.493016 3.888720 2.575149 0.000000 2.925385 3.694505 5.051839 5.227198 1.416615 2.832822 2.443354 2.508881 0.000000 2.919229 3.729020 3.690358 3.056439 2.873829 1.422262 2.473994 4.365862 2.450314 0.000000 5.479486 2.833442 1.304373 1.381164 3.838821 1.492270 2.509279 5.080190 4.323534 2.564390 0.000000 1.967294 4.187786 4.822617 4.436031 2.461133 2.435224 2.816802 3.814382 1.409010 1.399129 3.827440 0.000000 5.628786 4.231925 6.502294 7.352664 2.519276 4.953532 3.782566 1.424463 2.977775 5.185579 6.227315 4.359061 0.000000 6.626514 2.866436 5.303873 6.830803 2.556134 4.555450 3.129500 1.423011 3.746083 5.295390 5.493398 4.952131 2.442393 0.000000 7.163092 5.053623 2.714849 1.478735 6.279719 3.851450 4.953839 7.513543 6.639553 4.489138 2.453217 5.880090 8.632869 7.854508 0.000000 5.248452 5.122561 3.681013 1.476342 5.377968 3.083759 4.425599 6.768299 5.293589 3.042375 2.545583 4.292633 7.599014 7.538641 2.491906 0.000000 6.930038 5.184226 7.592295 8.638629 3.823816 6.262399 4.993596 2.469109 4.351364 6.575832 7.463200 5.747220 1.410386 2.825232 9.860790 8.948621 0.000000 7.758573 4.145106 6.595941 8.199694 3.844679 5.951562 4.517616 2.462408 4.905163 6.660923 6.863068 6.205974 2.814111 1.411279 9.188401 8.897858 2.440291 0.000000 7.899790 5.156972 7.640621 9.020979 4.349210 6.691751 5.298988 2.857108 5.159298 7.218706 7.745769 6.549785 2.447767 2.454450 10.117520 9.538184 1.414116 1.413706 0.000000 3.010081 4.580513 6.120153 6.299638 2.169207 3.926042 3.435728 2.696934 1.093404 3.433079 5.416911 2.170099 2.688710 3.980906 7.722738 6.278814 3.944558 4.911929 4.907460 0.000000 3.006226 4.621532 4.046071 2.820738 3.963568 2.190547 3.468034 5.455339 3.433449 1.091213 2.815281 2.161121 6.248638 6.360983 4.169986 2.526644 7.645509 7.736023 8.306784 4.323701 0.000000 5.010712 4.741384 6.790927 7.298127 2.723030 4.966183 4.033168 2.185265 2.712690 4.950397 6.314624 3.980764 1.096409 3.439247 8.659544 7.329427 2.167947 3.910044 3.435333 2.252941 5.949689 0.000000 6.835155 2.293359 4.580499 6.334455 2.776700 4.232342 2.868073 2.176879 4.058831 5.147643 4.958697 5.058264 3.433285 1.091500 7.225895 7.219903 3.916641 2.173524 3.441289 4.506611 6.152528 4.344646 0.000000 7.842991 5.416315 3.202058 2.140491 6.764999 4.449528 5.436607 7.918586 7.202369 5.167478 3.065533 6.520167 8.975096 8.255673 1.107219 2.842999 10.162530 9.535150 10.423532 8.280172 4.915915 8.986189 7.668399 0.000000 7.601358 4.764485 2.280728 2.113192 6.287010 3.986567 4.893380 7.421289 6.806469 4.824580 2.524609 6.184939 8.647892 7.569350 1.098788 3.419135 9.806266 8.871097 9.913646 7.895992 4.646303 8.809109 6.821342 1.788815 0.000000 7.327323 6.000279 3.675049 2.117210 7.024629 4.532972 5.766526 8.337178 7.215916 4.898021 3.272784 6.290649 9.437128 8.736733 1.104769 2.687652 10.710114 10.099476 11.016868 8.273929 4.345471 9.401373 8.110254 1.800070 1.806653 0.000000 4.582347 4.809629 3.917121 2.134068 4.704332 2.734976 3.953566 6.069369 4.528939 2.540274 2.696765 3.592992 6.761219 6.979284 3.397667 1.099537 8.118729 8.301380 8.814144 5.460767 2.262460 6.401234 6.807312 3.654763 4.220988 3.750756 0.000000 6.200673 5.820174 4.245811 2.104590 6.257648 4.023730 5.268773 7.581823 6.242002 4.098332 3.301257 5.298874 8.368465 8.328580 2.567767 1.105485 9.685423 9.652071 10.275089 7.213002 3.609752 8.079794 8.010778 2.508292 3.630681 2.693850 1.785119 0.000000 4.971638 5.845249 4.374301 2.152974 5.866584 3.596030 5.022514 7.324315 5.568353 3.185544 3.211565 4.374632 8.140076 8.137437 2.982071 1.106955 9.524779 9.522447 10.154941 6.495207 2.332519 7.819423 7.814115 3.530953 3.874286 2.783197 1.798024 1.789298 0.000000 7.339606 6.191700 8.559802 9.466228 4.691504 7.112060 5.919012 3.456821 5.009208 7.303872 8.352889 6.369204 2.172925 3.920914 10.730107 9.654300 1.095793 3.436603 2.181148 4.441419 8.344314 2.488333 5.012264 10.998980 10.741375 11.562917 8.758049 10.361418 10.215110 0.000000 8.690665 4.595867 6.940354 8.748405 4.723471 6.623118 5.197065 3.449548 5.850037 7.441890 7.384363 7.095067 3.909910 2.170190 9.614133 9.575330 3.435541 1.095820 2.178876 5.913381 8.493514 5.005813 2.494858 9.955091 9.185220 10.543942 9.062811 10.311771 10.215131 4.346139 0.000000 8.912208 6.151951 8.636732 10.081788 5.444907 7.776906 6.374234 3.952872 6.225037 8.313704 8.799384 7.623072 3.442033 3.447407 11.148346 10.612465 2.182856 2.183135 1.095766 5.905309 9.401400 4.340077 4.346200 11.427248 10.916084 12.065517 9.883570 11.328924 11.243950 2.517773 2.515398 0.000000 6.518397 1.046400 1.523549 3.525692 3.267686 2.418761 1.946846 3.945970 4.383018 3.821183 2.221439 4.588908 5.257926 3.853701 4.188921 4.672470 6.229752 5.101106 6.171943 5.359996 4.528567 5.707005 3.137020 4.559645 3.794179 5.161373 4.574918 5.305815 5.411416 7.232555 5.440208 7.144708 0.000000 C15H14BrNO2 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 0 306.06999999999977 AuxInfo=1/0/N:15,16,19,17,18,13,14,9,10,8,12,5,6,7,11,1,4,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33BrOO1NC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s6;s3s4s6;s1s9s10;s8;s8;s4;s4;s13;s14;s17s18;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3053981 0.2034752 0.1265570 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= 10011 NPrTT= 50829 LenC2= 8891 LenP2D= 28887. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 4.27D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 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= 212 213 213 213 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -797.272248810838 -797.212123266677 0.060125544161 -797.432157964628 -0.220034697951 -797.497304246766 -0.065146282138 -797.562358358343 -0.065054111577 -797.569095432569 -0.006737074225 -797.569763823955 -0.000668391386 -797.569850703406 -0.000086879451 -797.569859801001 -0.000009097595 -797.569860501685 -0.000000700684 -797.569860659582 -0.000000157896 -797.569860673555 -0.000000013973 -797.569860674900 -0.000000001345 -797.569860675121 -0.000000000220 -797.569860675139 -0.000000000018 -797.569860675119 0.000000000020 -797.569860675 16 7.847796417783e+02 -4.465555037724e+03 1.576628508383e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=295665472. IVT= 165487 IEndB= 165487 NGot= 939524096 MDV= 649182515 LenX= 649182515 LenY= 649134113 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= 24090 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= 939523543 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=295509974. 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= 24090 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= 1.02D-14 1.00D-09 XBig12= 7.27D+02 1.75D+01. AX will form 100 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.50D+02 2.14D+00. 99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.05D+00 1.65D-01. 99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 4.36D-04 1.45D-03. 77 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 8.41D-08 2.09D-05. 14 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 8.24D-12 2.48D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.72D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 490 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.090 -7.348 221.263 0.834 17.454 100.323 526.269 -42.415 450.770 3.241 62.085 173.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2517.300S Fri Dec 1 03:56:06 2017 -18.77429 -18.76015 -14.06116 -10.02691 -9.98509 -9.96443 -9.95320 -9.94070 -9.93990 -9.93358 -9.93204 -9.92720 -9.91857 -9.90448 -9.90413 -9.90380 -9.90152 -9.89794 -0.98274 -0.95225 -0.87568 -0.80853 -0.77609 -0.75194 -0.72520 -0.68457 -0.67838 -0.67097 -0.65780 -0.65398 -0.59632 -0.56883 -0.54097 -0.52548 -0.52334 -0.48850 -0.47529 -0.45863 -0.45225 -0.44596 -0.43916 -0.42078 -0.41120 -0.39439 -0.38844 -0.38473 -0.38274 -0.37954 -0.37621 -0.36797 -0.35975 -0.34955 -0.34482 -0.34188 -0.32317 -0.31926 -0.31681 -0.29864 -0.28997 -0.26182 -0.25937 -0.25684 -0.23311 -0.22737 -0.22160 -0.21762 -0.19348 -0.09171 -0.06000 -0.05061 -0.03293 -0.02409 -0.00135 0.03163 0.04263 0.04987 0.06025 0.06746 0.08341 0.08629 0.09889 0.10704 0.11515 0.11807 0.13142 0.13320 0.13548 0.14274 0.14814 0.15046 0.15737 0.17212 0.17338 0.17757 0.18387 0.19150 0.20562 0.20788 0.21406 0.21556 0.21951 0.22795 0.25397 0.25656 0.26134 0.26557 0.27001 0.27545 0.28056 0.29015 0.29664 0.30174 0.31267 0.31633 0.32838 0.33316 0.33738 0.34293 0.34688 0.35501 0.35866 0.36572 0.37232 0.37654 0.38150 0.38334 0.39426 0.39937 0.40131 0.40896 0.41603 0.42138 0.42957 0.43236 0.44120 0.44826 0.46074 0.46351 0.46914 0.47699 0.49081 0.49613 0.50627 0.51169 0.51976 0.53313 0.54903 0.56854 0.58689 0.60360 0.62002 0.62083 0.62823 0.63320 0.64247 0.66399 0.66864 0.67264 0.72780 0.73900 0.75119 0.77558 0.79194 0.80695 0.81196 0.83722 0.85537 0.88420 0.90386 0.92859 0.93662 0.93982 0.95732 0.97216 0.98887 0.99316 1.00220 1.02063 1.04590 1.05459 1.07588 1.09569 1.10385 1.10883 1.13107 1.13757 1.15101 1.17542 1.17990 1.19943 1.22350 1.24534 1.27463 1.30969 1.33317 1.37978 1.45736 1.49540 1.66961 1.77331 7.71181 22.25301 22.42783 22.49655 22.51069 22.53728 22.54742 22.55937 22.59648 22.62707 22.66382 22.68388 22.69064 22.71725 22.77469 22.78930 31.48551 41.54082 41.55526 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 O O N 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 H -0.010106 -0.412271 -0.389522 -0.137465 0.253922 0.093457 -0.012428 0.331923 -0.312394 -0.238774 0.244293 -0.296556 -0.397716 -0.354192 -0.621033 -0.654490 -0.240886 -0.240179 -0.240184 0.270892 0.270878 0.238143 0.275921 0.236173 0.285011 0.228430 0.276293 0.242513 0.238406 0.224978 0.225689 0.228530 0.392744 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 Br O O N C C C C C C C C C C C C C C C -0.010106 -0.019527 -0.389522 -0.137465 0.253922 0.093457 -0.012428 0.331923 -0.041503 0.032104 0.244293 -0.296556 -0.159572 -0.078271 0.128581 0.102721 -0.015908 -0.014490 -0.011653 0.00000 -1.45909607e+00 2.04782930e-02 6.11207769e-01 3.03090366e+02 -7.34823701e+00 2.21262515e+02 8.33816973e-01 1.74544051e+01 1.00322620e+02 -5.3020 -0.0006 -0.0005 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