Gaussian 09 GINC-KIMIK2019 CBGUSER 000282648 EM64L-G09RevD.01 26-Mar-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 306.06999999999977 0 1 AuxInfo=1/0/N:17,15,14,11,5,13,10,18,8,6,16,12,9,7,19,1,4,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:31BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s4;s2s3s18;s5;s5;s10;s11;s13;s14;s15;s17;s4;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21693.inp" -scrdir="/scratch/" chk=000282648.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 000282648 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 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 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 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 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 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 17 18 18 18 16 19 31 19 12 18 28 6 8 20 21 7 10 9 11 9 13 14 12 22 15 23 15 16 24 17 25 26 17 27 19 29 30 1.9159 1.372 0.9979 1.2061 1.3952 1.4719 1.0186 1.5132 1.5108 1.107 1.107 1.4271 1.3826 1.4632 1.3919 1.4341 1.3827 1.3871 1.4204 1.0821 1.3948 1.0897 1.4189 1.4066 1.0885 1.4078 1.0873 1.0862 1.3911 1.0906 1.512 1.1215 1.1216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 12 12 18 6 6 6 8 8 20 5 5 7 6 6 9 5 5 9 7 7 8 6 6 12 7 7 15 4 4 10 8 8 16 9 9 17 11 11 12 1 1 13 14 14 16 4 4 4 19 19 29 2 2 3 2 4 4 4 5 5 5 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 18 18 18 19 19 19 31 18 28 28 8 20 21 20 21 21 7 10 10 9 11 11 9 13 13 8 14 14 12 22 22 15 23 23 10 15 15 16 24 24 17 25 25 12 26 26 13 17 17 16 27 27 19 29 30 29 30 30 3 18 18 112.7614 122.3045 120.7392 116.9551 102.9454 111.8503 111.8473 111.864 111.8624 106.595 110.1842 128.0836 121.7322 108.5176 120.0438 131.4387 110.0959 128.8791 121.025 108.257 131.3233 120.4197 117.6998 120.5999 121.7002 119.3603 120.5174 120.1222 121.7562 117.4131 120.8306 117.3266 121.5418 121.1316 118.8151 121.1047 120.0802 120.3332 119.5019 120.1649 118.3281 119.0565 122.6154 119.7982 119.3715 120.8304 109.4966 111.1564 111.1074 109.3979 109.4505 106.1667 121.0744 108.9804 129.9451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 18 18 28 28 12 12 12 28 28 28 8 8 20 20 21 21 6 6 20 20 21 21 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 13 13 5 5 9 9 7 7 8 8 6 6 22 22 7 7 23 23 4 4 10 10 8 8 24 24 9 9 25 25 1 1 13 13 4 4 29 29 30 30 2 2 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 12 12 12 12 18 18 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 3 18 10 15 10 15 19 29 30 19 29 30 7 10 7 10 7 10 9 13 9 13 9 13 9 11 9 11 12 22 12 22 8 14 8 14 15 23 15 23 7 14 7 14 16 24 16 24 17 25 17 25 4 15 4 15 12 26 12 26 11 26 11 26 1 17 1 17 16 27 16 27 14 27 14 27 2 3 2 3 2 3 0.0169 179.927 0.0007 179.9838 179.5844 -0.4325 -178.4718 60.5435 -57.4528 1.9297 -119.055 122.9486 -0.0014 -179.9887 120.2547 -59.7326 -120.2541 59.7586 -0.0002 -179.9998 -120.2469 59.7535 120.2422 -59.7574 0.0025 -179.9891 179.9907 -0.0008 -179.9868 0.0339 0.0273 -179.952 -0.0026 179.9977 179.9877 -0.012 -0.0083 179.9928 -179.9976 0.0035 0.0017 -179.9986 -179.9987 0.0011 179.9993 -0.0003 -0.0002 -179.9999 179.9988 -0.002 -0.0009 179.9983 179.9373 -0.0453 -0.0837 179.9337 -0.0098 -179.9823 179.989 0.0166 -179.9459 0.0264 0.0374 -179.9903 179.9994 -0.0007 -0.001 179.9989 0.0 179.9997 -179.9992 0.0004 -179.9992 0.0011 0.0008 -179.9988 178.8214 -1.279 -59.1342 120.7653 56.804 -123.2964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 186 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 31 31 31 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= 9453 NPrTT= 48315 LenC2= 8114 LenP2D= 26663. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 2.78D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00597 0.00722 0.00888 0.00956 0.01164 0.01335 0.01507 0.01592 0.01712 0.01750 0.01802 0.01815 0.01936 0.01998 0.02057 0.02061 0.02088 0.02099 0.02107 0.02140 0.02157 0.02177 0.02181 0.02202 0.04879 0.05250 0.06386 0.07089 0.08499 0.09288 0.09439 0.12957 0.15163 0.16000 0.16000 0.16000 0.16000 0.16005 0.16051 0.16577 0.17625 0.20896 0.22240 0.22360 0.22466 0.22501 0.23477 0.23939 0.24253 0.24619 0.24744 0.25000 0.25023 0.25109 0.26469 0.30129 0.30466 0.31280 0.31412 0.32115 0.32922 0.32956 0.34755 0.34860 0.35019 0.35123 0.35244 0.35407 0.35710 0.35852 0.36252 0.38835 0.40737 0.41678 0.41998 0.42560 0.44512 0.44628 0.45584 0.46269 0.46441 0.47005 0.47685 0.48145 0.49243 0.51589 0.90035 RFO step: Lambda=-2.38578314D-06. 1 2 3 0.00149368 0.00000179 0.00000000 0.00000130 0.00000020 0.00000020 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 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 D75 D76 D77 D78 D79 D80 D81 D82 3.72266 2.63277 1.88089 2.36169 2.63573 2.73699 1.93181 2.88417 2.88313 2.09326 2.09326 2.69555 2.65114 2.77969 2.67442 2.70296 2.65361 2.67015 2.70139 2.07007 2.65574 2.07087 2.70546 2.67316 2.06797 2.67502 2.07002 2.07319 2.66784 2.06710 2.87137 2.10191 2.10094 1.91666 2.16031 2.09433 2.02852 1.79524 1.95396 1.95391 1.95087 1.95087 1.86129 1.91772 2.24525 2.12021 1.89944 2.08572 2.29803 1.91802 2.25120 2.11397 1.89437 2.29460 2.09422 2.07904 2.09839 2.10576 2.08666 2.11088 2.08565 2.12348 2.07909 2.08061 2.05528 2.12261 2.10530 2.08468 2.11580 2.08270 2.11413 2.09315 2.07591 2.07153 2.07681 2.13485 2.08337 2.10259 2.09722 1.90776 1.96829 1.96750 1.88077 1.88322 1.85229 2.15403 1.93475 2.19440 -0.00156 3.13877 -0.00161 3.13970 3.13335 -0.00853 -3.13779 1.05375 -1.04356 0.01021 -2.08144 2.10444 0.00003 -3.14124 2.09708 -1.04418 -2.09700 1.04492 -0.00003 3.14157 -2.09921 1.04239 2.09909 -1.04249 -0.00001 -3.14134 3.14128 -0.00005 -3.14136 0.00105 0.00059 -3.14019 -0.00001 -3.14155 3.14128 -0.00026 -0.00046 3.14140 3.14146 0.00014 0.00003 3.14157 -3.14158 -0.00003 3.14159 -0.00002 0.00001 3.14159 3.14156 0.00000 0.00003 -3.14153 3.14069 -0.00062 -0.00172 3.14016 0.00043 -3.14095 -3.14143 0.00037 -3.14120 0.00017 0.00012 3.14150 -3.14154 0.00001 0.00006 -3.14157 -0.00001 3.14159 3.14156 -0.00003 3.14154 -0.00005 -0.00002 3.14158 3.13373 -0.00916 -1.00476 2.13553 0.98847 -2.15442 0.00004 -0.00071 0.00013 0.00017 0.00015 0.00028 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00014 -0.00004 0.00005 -0.00013 0.00000 0.00010 -0.00001 -0.00004 -0.00008 0.00009 -0.00001 0.00003 0.00003 -0.00006 -0.00004 -0.00003 -0.00007 0.00010 -0.00002 0.00001 0.00006 0.00014 0.00032 -0.00004 0.00006 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00006 0.00006 -0.00007 0.00004 0.00003 -0.00001 -0.00004 0.00005 -0.00002 -0.00007 0.00009 -0.00002 -0.00007 0.00010 -0.00003 -0.00008 0.00011 -0.00005 0.00002 0.00003 0.00014 -0.00012 -0.00002 0.00004 0.00004 -0.00007 0.00027 -0.00013 -0.00009 0.00004 -0.00004 -0.00005 -0.00015 0.00024 -0.00009 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00001 -0.00013 0.00009 0.00000 -0.00014 0.00008 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 0.00000 -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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00005 -0.00002 -0.00001 0.00004 -0.00018 0.00002 0.00017 -0.00005 -0.00018 0.00002 0.00001 0.00003 -0.00002 -0.00002 -0.00005 -0.00002 -0.00001 -0.00001 -0.00011 0.00006 0.00002 -0.00003 0.00000 -0.00006 -0.00002 0.00000 -0.00013 -0.00003 -0.00007 -0.00001 0.00000 0.00004 -0.00003 -0.00008 0.00006 0.00007 -0.00030 0.00006 -0.00001 -0.00006 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00006 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 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0.00034 -0.00154 0.00030 0.00041 0.00026 0.00060 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00030 -0.00008 0.00012 -0.00024 -0.00012 0.00028 0.00005 -0.00011 -0.00020 0.00014 -0.00003 0.00009 -0.00004 -0.00019 -0.00017 -0.00008 -0.00018 0.00030 -0.00006 0.00004 0.00020 0.00049 0.00177 -0.00008 0.00033 -0.00025 0.00001 -0.00001 -0.00002 -0.00006 -0.00010 0.00017 -0.00002 -0.00008 0.00009 -0.00010 0.00006 0.00004 0.00008 -0.00007 -0.00002 0.00003 -0.00024 0.00022 -0.00027 0.00015 0.00012 -0.00005 -0.00025 0.00029 -0.00007 -0.00026 0.00032 -0.00016 -0.00047 0.00063 -0.00018 -0.00055 0.00073 -0.00016 0.00012 0.00004 0.00055 -0.00060 0.00005 0.00009 0.00040 -0.00049 0.00163 -0.00063 -0.00049 0.00092 0.00011 -0.00153 -0.00077 0.00130 -0.00053 0.00017 0.00165 0.00119 0.00124 0.00207 0.00213 -0.00158 -0.00346 -0.00064 -0.00244 -0.00431 -0.00150 -0.00003 -0.00014 -0.00010 -0.00021 0.00009 -0.00002 0.00003 0.00001 0.00007 0.00005 -0.00004 -0.00006 0.00002 -0.00014 0.00012 -0.00004 -0.00006 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-0.00045 0.00068 -0.00018 -0.00059 0.00077 -0.00012 0.00013 -0.00001 0.00056 -0.00069 0.00013 0.00005 0.00051 -0.00056 0.00155 -0.00050 -0.00034 0.00085 0.00002 -0.00160 -0.00090 0.00152 -0.00062 0.00020 0.00169 0.00124 0.00129 0.00214 0.00218 -0.00183 -0.00365 -0.00095 -0.00270 -0.00451 -0.00182 -0.00002 -0.00014 -0.00013 -0.00025 0.00013 0.00001 0.00002 0.00000 0.00009 0.00007 -0.00006 -0.00009 0.00002 -0.00015 0.00012 -0.00004 -0.00007 -0.00049 -0.00020 -0.00062 0.00000 -0.00003 0.00019 0.00016 0.00022 0.00015 0.00001 -0.00006 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00031 0.00026 0.00073 0.00069 -0.00016 -0.00016 -0.00009 -0.00009 -0.00013 -0.00013 -0.00008 -0.00008 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00004 0.00002 0.00001 0.00172 0.00325 0.00259 0.00412 0.00117 0.00270 3.72303 2.63105 1.88120 2.36227 2.63594 2.73740 1.93181 2.88416 2.88314 2.09322 2.09322 2.69580 2.65104 2.77980 2.67417 2.70274 2.65395 2.67022 2.70125 2.06986 2.65582 2.07082 2.70556 2.67299 2.06775 2.67477 2.06992 2.07301 2.66817 2.06702 2.87133 2.10217 2.10150 1.91812 2.16030 2.09466 2.02822 1.79524 1.95393 1.95388 1.95079 1.95075 1.86151 1.91768 2.24518 2.12032 1.89935 2.08577 2.29807 1.91809 2.25110 2.11399 1.89442 2.29433 2.09443 2.07878 2.09853 2.10588 2.08661 2.11064 2.08594 2.12347 2.07882 2.08089 2.05505 2.12216 2.10598 2.08450 2.11521 2.08347 2.11400 2.09328 2.07590 2.07208 2.07612 2.13498 2.08341 2.10311 2.09666 1.90931 1.96779 1.96716 1.88162 1.88324 1.85069 2.15313 1.93627 2.19378 -0.00136 3.14046 -0.00037 3.14099 3.13548 -0.00634 -3.13962 1.05010 -1.04451 0.00751 -2.08595 2.10262 0.00000 -3.14138 2.09695 -1.04443 -2.09687 1.04493 -0.00001 3.14157 -2.09913 1.04246 2.09903 -1.04257 0.00000 -3.14149 3.14141 -0.00009 -3.14143 0.00055 0.00039 -3.14081 -0.00001 -3.14158 3.14147 -0.00010 -0.00024 3.14155 3.14147 0.00008 0.00001 3.14158 -3.14157 0.00000 3.14159 -0.00002 -0.00001 3.14156 3.14158 0.00000 0.00002 -3.14157 3.14100 -0.00036 -0.00099 3.14084 0.00027 -3.14111 -3.14152 0.00028 -3.14133 0.00005 0.00003 3.14141 -3.14157 0.00001 0.00003 -3.14156 -0.00002 3.14158 3.14157 -0.00002 3.14159 -0.00001 0.00000 3.14159 3.13545 -0.00591 -1.00218 2.13965 0.98964 -2.15172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000713 0.000086 0.009018 0.001493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.781605e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 17 18 18 18 16 19 31 19 12 18 28 6 8 20 21 7 10 9 11 9 13 14 12 22 15 23 15 16 24 17 25 26 17 27 19 29 30 1.9699 1.3932 0.9953 1.2498 1.3948 1.4484 1.0223 1.5262 1.5257 1.1077 1.1077 1.4264 1.4029 1.471 1.4152 1.4303 1.4042 1.413 1.4295 1.0954 1.4054 1.0959 1.4317 1.4146 1.0943 1.4156 1.0954 1.0971 1.4118 1.0939 1.5195 1.1123 1.1118 -DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 19 12 12 18 6 6 6 8 8 20 5 5 7 6 6 9 5 5 9 7 7 8 6 6 12 7 7 15 4 4 10 8 8 16 9 9 17 11 11 12 1 1 13 14 14 16 4 4 4 19 19 29 2 2 3 2 4 4 4 5 5 5 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 18 18 18 19 19 19 31 18 28 28 8 20 21 20 21 21 7 10 10 9 11 11 9 13 13 8 14 14 12 22 22 15 23 23 10 15 15 16 24 24 17 25 25 12 26 26 13 17 17 16 27 27 19 29 30 29 30 30 3 18 18 109.8163 123.7769 119.9963 116.2258 102.8595 111.9534 111.9509 111.7768 111.7765 106.6438 109.8774 128.6433 121.4793 108.8296 119.5029 131.6674 109.8943 128.9843 121.1215 108.5393 131.4707 119.9901 119.1204 120.2286 120.651 119.5567 120.9443 119.499 121.6667 119.1231 119.2102 117.7589 121.6163 120.6247 119.4433 121.2266 119.3301 121.1305 119.9285 118.9411 118.6897 118.9923 122.318 119.3682 120.4698 120.162 109.3067 112.7746 112.7294 107.7599 107.9005 106.1284 123.417 110.8531 125.7298 -DE/DX = 0.0003|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001 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 31 31 18 18 28 28 12 12 12 28 28 28 8 8 20 20 21 21 6 6 20 20 21 21 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 13 13 5 5 9 9 7 7 8 8 6 6 22 22 7 7 23 23 4 4 10 10 8 8 24 24 9 9 25 25 1 1 13 13 4 4 29 29 30 2 2 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 19 19 12 12 12 12 18 18 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 3 18 10 15 10 15 19 29 30 19 29 30 7 10 7 10 7 10 9 13 9 13 9 13 9 11 9 11 12 22 12 22 8 14 8 14 15 23 15 23 7 14 7 14 16 24 16 24 17 25 17 25 4 15 4 15 12 26 12 26 11 26 11 26 1 17 1 17 16 27 16 27 14 27 14 27 2 3 2 3 2 -0.0893 179.8383 -0.0924 179.8917 179.5275 -0.4885 -179.7822 60.3754 -59.7916 0.5848 -119.2576 120.5754 0.0015 -179.9798 120.1541 -59.8272 -120.1495 59.8693 -0.0019 179.9988 -120.2762 59.7245 120.2693 -59.7301 -0.0006 -179.9857 179.9822 -0.0028 -179.9867 0.0599 0.0339 -179.9195 -0.0006 -179.9974 179.982 -0.0148 -0.0265 179.9891 179.9924 0.008 0.0016 179.9989 -179.999 -0.0018 179.9998 -0.001 0.0005 179.9998 179.9981 -0.0001 0.0016 -179.9966 179.9485 -0.0355 -0.0983 179.9176 0.0245 -179.9632 -179.9909 0.0215 -179.9778 0.01 0.0067 179.9945 -179.9972 0.0008 0.0035 -179.9984 -0.0003 179.9998 179.9979 -0.002 179.9971 -0.003 -0.0009 179.999 179.5495 -0.5249 -57.5687 122.3569 56.6352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.06999999999977 AuxInfo=1/0/N:17,15,14,11,5,13,10,18,8,6,16,12,9,7,19,1,4,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:31BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s4;s2s3s18;s5;s5;s10;s11;s13;s14;s15;s17;s4;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.980144 0.000000 12.951276 2.246148 0.000000 10.150859 3.634201 2.815988 0.000000 5.475733 7.521648 7.728934 5.056472 0.000000 6.506423 6.576069 6.459803 3.692702 1.513170 0.000000 6.121884 7.506294 6.995752 4.187595 2.411738 1.427099 0.000000 4.147567 8.857903 8.824395 6.043914 1.510821 2.365703 2.347801 0.000000 4.683538 8.840464 8.443748 5.629855 2.414125 2.346032 1.463184 1.434068 0.000000 7.871913 5.198649 5.140238 2.459704 2.604292 1.382643 2.454361 3.724426 3.664713 0.000000 7.252423 7.271363 6.360284 3.689679 3.727375 2.441962 1.391942 3.716910 2.602732 2.851339 0.000000 8.780656 4.845227 4.209442 1.395159 3.854115 2.399005 2.793848 4.704790 4.234880 1.420445 2.440829 0.000000 2.864786 10.121757 10.184772 7.416749 2.610953 3.727505 3.662586 1.382738 2.452056 5.060265 4.983989 6.085649 0.000000 4.185339 10.101083 9.531742 6.747355 3.726908 3.709139 2.597156 2.448459 1.387093 4.980778 3.300304 5.364701 2.849097 0.000000 8.506250 6.036363 4.981447 2.404713 4.287795 2.790357 2.405540 4.699609 3.822900 2.469188 1.394761 1.418920 6.050719 4.673198 0.000000 1.915908 11.230231 11.086901 8.276982 3.840018 4.682567 4.208704 2.382512 2.767687 6.062798 5.344365 6.896510 1.406640 2.421463 6.590342 0.000000 2.862613 11.240810 10.819277 8.012726 4.286483 4.697324 3.825138 2.791760 2.405919 6.051658 4.684769 6.618627 2.454190 1.407831 6.038622 1.391067 0.000000 10.793808 2.348972 2.466243 1.471882 5.414674 4.310613 5.164167 6.647419 6.520816 2.929573 4.950249 2.511527 7.962457 7.760933 3.782287 8.992328 8.926035 0.000000 12.285292 1.371972 1.206102 2.436785 6.925303 5.786038 6.532445 8.137781 7.933434 4.413536 6.126143 3.767217 9.463773 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1.17458 0.81391 0.80862 0.20709 0.92006 0.82146 0.72472 0.13042 0.08417 0.16506 0.50577 0.24836 0.50577 0.24834 0.52298 0.21963 0.51945 0.23992 0.51604 0.22135 0.51911 0.23259 0.51932 0.25029 0.51489 0.23825 0.49002 0.18306 0.50113 0.24231 0.50098 0.24262 0.46791 0.14135 4.9698 1.1311 0.0258 5.0969 -120.0634 -108.4727 -123.8193 13.6853 -0.0117 0.0068 -2.6116 8.9791 -6.3675 13.6853 -0.0117 0.0068 444.5346 -49.9950 0.7822 39.4407 34.8762 -0.9518 74.3438 -4.4578 0.1922 -0.9265 -11393.8066 -1023.7725 -151.2554 973.4435 -13.3458 150.0845 0.0939 0.9984 -0.2015 -2163.0188 -2102.5701 -218.5060 -4.9538 0.4863 67.9992 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:17,15,14,11,5,13,10,18,8,6,16,12,9,7,19,1,4,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:31BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s4;s2s3s18;s5;s5;s10;s11;s13;s14;s15;s17;s4;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.192693 0.000000 13.043016 2.328237 0.000000 10.296985 3.652941 2.750817 0.000000 5.570040 7.641525 7.746495 5.101263 0.000000 6.611958 6.677648 6.451982 3.729889 1.526236 0.000000 6.219264 7.601851 6.970872 4.237892 2.417543 1.426423 0.000000 4.232163 8.984939 8.835482 6.102608 1.525687 2.386129 2.355317 0.000000 4.772405 8.949227 8.429764 5.687354 2.420496 2.356435 1.470950 1.430347 0.000000 7.999139 5.279948 5.117549 2.466236 2.640417 1.402921 2.468369 3.767049 3.692969 0.000000 7.369805 7.341883 6.299199 3.729881 3.754319 2.454774 1.415241 3.747203 2.633348 2.856195 0.000000 8.931356 4.887394 4.138462 1.394767 3.907769 2.442054 2.843637 4.769003 4.293356 1.429513 2.470845 0.000000 2.925277 10.273641 10.220770 7.496558 2.644842 3.769554 3.691544 1.404228 2.468600 5.125496 5.034601 6.171374 0.000000 4.255664 10.229869 9.528933 6.829380 3.757733 3.744663 2.629266 2.462289 1.412983 5.031904 3.347540 5.444214 2.862490 0.000000 8.634216 6.089308 4.906376 2.436949 4.322161 2.811016 2.437243 4.740392 3.861887 2.467936 1.405359 1.431667 6.112526 4.730914 0.000000 1.969946 11.387200 11.120702 8.370392 3.883344 4.734748 4.252216 2.413131 2.802483 6.135835 5.407810 6.993464 1.414574 2.440699 6.664269 0.000000 2.927404 11.388402 10.834048 8.105225 4.333728 4.748057 3.867334 2.823784 2.442690 6.119699 4.741114 6.710879 2.475760 1.415560 6.106106 1.411759 0.000000 10.941386 2.399356 2.467484 1.448354 5.468671 4.352274 5.206449 6.710538 6.572993 2.950485 4.976927 2.507850 8.048006 7.835547 3.796854 9.086304 9.015420 0.000000 12.438217 1.393201 1.249750 2.421099 6.986629 5.832600 6.577738 8.206083 7.988796 4.439100 6.150919 3.762634 9.555228 9.197976 4.835778 10.564946 10.428237 1.519463 0.000000 5.830793 7.637925 7.937146 5.403616 1.107706 2.195562 3.181492 2.192874 3.183532 3.009463 4.446532 4.332222 3.011659 4.449365 4.895842 4.310601 4.905696 5.597489 7.099500 0.000000 5.830794 7.632955 7.936760 5.403353 1.107703 2.195530 3.181436 2.192869 3.183483 3.009661 4.446597 4.332190 3.011684 4.449331 4.895812 4.310609 4.905684 5.596493 7.097310 1.776767 0.000000 8.477695 4.723748 5.044661 2.731181 2.917862 2.171540 3.458989 4.301663 4.525824 1.095435 3.951594 2.200032 5.554486 5.915702 3.467412 6.714749 6.886669 2.631955 4.143261 3.035612 3.036609 0.000000 7.425675 8.252215 7.003210 4.601879 4.607844 3.456459 2.190611 4.290976 2.960901 3.951989 1.095858 3.458208 5.427734 3.195486 2.166248 5.522917 4.603630 5.932147 7.000336 5.319052 5.319153 5.047408 0.000000 3.021862 10.515726 10.693596 8.026436 2.948688 4.328267 4.540545 2.186446 3.468874 5.580009 5.932552 6.770321 1.094324 3.956710 6.897950 2.185340 3.463030 8.406327 9.925681 3.065988 3.066052 5.813232 6.421697 0.000000 5.100186 10.438079 9.497289 6.894043 4.611198 4.288674 2.959614 3.464173 2.191177 5.425952 3.198111 5.559660 3.957817 1.095405 4.596174 3.430586 2.173206 8.042313 9.308951 5.322000 5.321970 6.409769 2.694252 5.051969 0.000000 9.540443 6.185365 4.623338 2.653978 5.418228 3.908029 3.433280 5.775635 4.787765 3.457017 2.171885 2.184806 7.124730 5.480842 1.097083 7.576261 6.888942 4.102206 4.835509 5.977037 5.976890 4.370221 2.492325 7.949257 5.157513 0.000000 3.018005 12.376497 11.712744 9.011922 5.426805 5.782195 4.794565 3.917488 3.438657 7.131557 5.494994 7.624427 3.459807 2.184196 6.892584 2.177481 1.093863 9.989845 11.371887 5.983435 5.983425 7.937759 5.171008 4.355991 2.506844 7.579721 0.000000 10.993636 3.835495 2.284522 1.022271 5.983165 4.541631 4.813420 6.863523 6.284299 3.387391 4.028514 2.101448 8.267269 7.305026 2.628150 9.040608 8.643045 2.109824 2.457497 6.324340 6.326087 3.748179 4.721231 8.869094 7.224003 2.402157 9.483362 0.000000 10.771525 2.623443 3.162627 2.140595 5.271017 4.319416 5.307784 6.584028 6.588854 2.974676 5.258332 2.875071 7.869151 7.894856 4.212318 8.970690 9.002818 1.112283 2.139389 5.180095 5.476032 2.451313 6.255659 8.146865 8.188724 4.643374 10.005317 2.871253 0.000000 10.762818 2.618264 3.169331 2.139646 5.262581 4.311543 5.300504 6.575591 6.580972 2.967662 5.252642 2.870464 7.860537 7.887170 4.208082 8.962174 8.994705 1.111771 2.140855 5.468400 5.171062 2.445133 6.250397 8.138197 8.181639 4.640761 9.997327 2.876890 1.777706 0.000000 14.154082 0.995324 2.421249 4.382118 8.614453 7.607080 8.469012 9.936587 9.845803 6.204779 8.110273 5.693947 11.239561 11.097630 6.803312 12.331303 12.288284 3.272916 1.967706 8.618599 8.614012 5.698709 8.968019 11.500509 11.252510 6.771667 13.258855 4.372473 3.539566 3.537815 0.000000 1.3461892 0.0781703 0.0739491 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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= 9453 NPrTT= 48315 LenC2= 8093 LenP2D= 26525. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 2.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -796.056415407416 -796.076877064358 -0.020461656942 -796.288586163530 -0.211709099171 -796.130231798498 0.158354365032 -796.364412808150 -0.234181009653 -796.377396044957 -0.012983236806 -796.378436134597 -0.001040089640 -796.378587111179 -0.000150976582 -796.378591859709 -0.000004748531 -796.378593546326 -0.000001686617 -796.378593596474 -0.000000050148 -796.378593604629 -0.000000008155 -796.378593605441 -0.000000000812 -796.378593605666 -0.000000000225 -796.378593605643 0.000000000023 -796.378593605641 0.000000000001 -796.378593606 16 7.843544059904e+02 -4.308650113605e+03 1.498871485025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794417. IVT= 159867 IEndB= 159867 NGot= 939524096 MDV= 669768420 LenX= 669768420 LenY= 669721754 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.95526135e+00 4.44999398e-01 1.01650753e-02 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 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 -0.018719397 0.006507147 -0.000023060 0.009599439 0.026950248 -0.000314220 0.019581908 -0.067308147 -0.000372784 0.007141914 0.016708554 0.000012186 0.001354621 0.005302073 0.000032438 -0.011042571 -0.001958303 -0.000077260 -0.007623830 0.014758204 0.000043836 0.008494375 -0.007566087 -0.000014037 0.012895880 0.013523274 0.000108600 0.006274626 -0.004821282 0.000011597 0.000395668 -0.011538464 -0.000036288 0.017252229 -0.004112295 0.000118378 -0.004902293 0.005160085 0.000011703 -0.007117042 -0.007992143 -0.000062339 -0.003434296 -0.000873638 -0.000003920 0.001090223 0.005668481 0.000033557 -0.002497977 -0.015068298 -0.000084892 -0.017579460 -0.010501115 -0.000001261 -0.019991838 0.049817803 0.000517854 -0.000028733 0.000630194 0.000304185 -0.000027304 0.000629653 -0.000294114 0.004505445 0.007006595 0.000124798 -0.001020412 -0.004301506 -0.000026141 -0.001529854 0.003652202 0.000015155 -0.000200675 -0.005403442 -0.000026270 0.005487839 -0.004493453 -0.000017750 -0.002951119 -0.000219564 -0.000009673 0.001061899 -0.001782884 -0.000129506 0.003903813 -0.002406736 -0.004899676 0.004257780 -0.003101873 0.004877126 -0.004630857 -0.002865282 0.000181777 0.067308147 0.011333716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -796.387913054824 -796.388053786380 -0.000140731556 -796.388009331733 0.000044454647 -796.388059984575 -0.000050652842 -796.388062278797 -0.000002294222 -796.388062379189 -0.000000100392 -796.388062384546 -0.000000005357 -796.388062385549 -0.000000001003 -796.388062385679 -0.000000000131 -796.388062385670 0.000000000009 -796.388062385695 -0.000000000025 -796.388062386 11 7.836604027073e+02 -4.286566565191e+03 1.488211301766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794417. IVT= 159867 IEndB= 159867 NGot= 939524096 MDV= 669768420 LenX= 669768420 LenY= 669721754 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= 23220 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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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 1.21355 0.78269 0.98413 1.32136 1.35563 0.22322 0.50484 0.56315 0.01244 0.02891 0.02301 1.13236 0.85938 0.95519 0.88629 1.02595 1.15367 1.26747 0.22915 0.38289 0.51046 1.13255 0.85915 0.97819 0.85597 1.26710 1.08773 1.01803 0.40651 0.25166 0.37870 1.15901 0.83130 0.80734 0.73434 0.95346 0.95299 1.23476 0.13688 0.14580 0.49160 1.17421 0.81413 0.72036 0.69255 0.85775 0.91128 0.93126 0.19008 0.16313 0.24556 1.17439 0.81369 0.75227 0.44592 0.92530 0.89779 0.75696 -0.12490 -0.17167 0.20419 1.17429 0.81377 0.74779 0.45993 0.89966 0.91778 0.81130 -0.06514 -0.16362 0.22700 1.17439 0.81375 0.75387 0.42863 0.90914 0.90587 0.76797 -0.07514 -0.15526 0.21498 1.17435 0.81374 0.75421 0.45104 0.91786 0.91678 0.77403 -0.06965 -0.16653 0.21918 1.17425 0.81400 0.73546 0.60050 0.91973 0.91143 0.82511 0.11876 0.21665 0.28740 1.17437 0.81402 0.74964 0.54823 0.91944 0.93774 0.75913 0.09001 0.14421 0.24370 1.17441 0.81409 0.76797 0.29435 0.83009 0.94969 0.78542 -0.07585 -0.23749 0.19036 1.17433 0.81398 0.74814 0.56746 0.90771 0.94218 0.78268 -0.00810 0.21630 0.22714 1.17435 0.81404 0.74909 0.54696 0.90718 0.94053 0.77222 0.05021 0.19543 0.24862 1.17432 0.81413 0.74375 0.55123 0.92023 0.90213 0.80880 0.16438 0.10921 0.26952 1.17453 0.81400 0.74822 0.65785 0.76467 0.92365 0.83216 -0.00665 0.03472 0.27498 1.17439 0.81409 0.75457 0.51966 0.93478 0.90554 0.77268 0.06619 0.01889 0.23049 1.17422 0.81428 0.73259 0.64855 0.83943 0.86692 0.96888 0.07504 0.09444 0.20604 1.17467 0.81393 0.80907 0.23365 0.90461 0.81122 0.70796 0.13012 0.07388 0.17506 0.50536 0.24847 0.50536 0.24845 0.51780 0.23597 0.51632 0.24696 0.51305 0.22793 0.51534 0.24168 0.51488 0.26195 0.51284 0.24124 0.48669 0.17954 0.50451 0.23826 0.50463 0.23757 0.47050 0.13675 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 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 -0.012924 -0.402807 -0.235591 -0.447486 -0.700310 0.326058 0.177246 0.261787 0.215000 -0.603285 -0.380498 0.506948 -0.371813 -0.398627 -0.457686 -0.218120 -0.191278 -0.420385 0.165835 0.246174 0.246194 0.246229 0.236719 0.259013 0.242982 0.223166 0.245915 0.333763 0.257237 0.257800 0.392745 0.00000 2.08598011e+00 4.61637956e-01 3.48474820e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3020 1.1734 0.0089 5.4303 -119.5670 -108.9380 -124.4928 14.1111 0.0373 0.0795 -1.9011 8.7279 -6.8269 14.1111 0.0373 0.0795 476.3747 -49.7641 -0.0959 37.4669 31.9363 -0.3882 76.8800 -4.3276 -0.0944 -0.1417 -11620.6754 -1030.3309 -152.5352 970.0626 1.0583 154.2916 -0.9394 3.1863 -1.5934 -2240.4152 -2164.5686 -220.2624 -0.0788 1.1804 69.9941 0 -796.3880624 3.512E-9 1.862E-4 -1.413395,6.4889997,-5.0756048,10.4912743,0.0277091,0.0590817 C01 [X(C15H12Br1N1O2)] 2.0859801 0.461638 0.0034847 @ -0.000059120 -0.000056612 0.000000793 -0.000322963 -0.000880082 0.000035907 0.000092713 -0.000142078 -0.000025466 -0.000184299 -0.000234880 0.000067303 -0.000003201 -0.000001277 0.000007989 0.000093554 0.000085627 0.000000712 0.000050841 -0.000283095 0.000006504 0.000151216 -0.000000444 -0.000004416 -0.000101279 0.000048621 -0.000000735 0.000076702 0.000145399 0.000002828 -0.000116512 0.000085732 -0.000007119 -0.000305711 0.000099611 0.000004146 -0.000158946 0.000069742 0.000000888 -0.000119500 -0.000099938 0.000001520 0.000198102 -0.000118575 0.000021184 0.000007203 0.000136576 -0.000000541 0.000094270 -0.000113146 -0.000000563 0.000524114 -0.000291384 0.000115445 0.000127549 0.001107261 0.000004840 -0.000004562 -0.000011125 0.000005286 -0.000005946 -0.000011490 -0.000005946 -0.000035089 -0.000075291 -0.000026464 -0.000035894 0.000025375 -0.000003592 0.000092848 -0.000049139 0.000000036 0.000089501 0.000044603 -0.000000581 -0.000039437 0.000058951 0.000001067 -0.000020055 0.000047116 -0.000000400 0.000025797 0.000046481 -0.000072793 -0.000169599 0.000105650 -0.000042595 -0.000103195 0.000120541 -0.000063852 0.000160897 0.000141271 -0.000021384 306.06999999999977 AuxInfo=1/0/N:17,15,14,11,5,13,10,18,8,6,16,12,9,7,19,1,4,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:31BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s4;s2s3s18;s5;s5;s10;s11;s13;s14;s15;s17;s4;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000282648 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.06999999999977 0 1 AuxInfo=1/0/N:17,15,14,11,5,13,10,18,8,6,16,12,9,7,19,1,4,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:31BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s4;s2s3s18;s5;s5;s10;s11;s13;s14;s15;s17;s4;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22117.inp" -scrdir="/scratch/" chk=000282648-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 000282648 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 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 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 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 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| 0.001127 0.000193 0.025373 0.005306 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.430331e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1218.3067862285 215 499 215 66 66 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 31 31 31 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 0 306.06999999999977 AuxInfo=1/0/N:17,15,14,11,5,13,10,18,8,6,16,12,9,7,19,1,4,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:31BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s4;s2s3s18;s5;s5;s10;s11;s13;s14;s15;s17;s4;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.192693 0.000000 13.043015 2.328238 0.000000 10.296985 3.652941 2.750817 0.000000 5.570040 7.641525 7.746495 5.101263 0.000000 6.611958 6.677649 6.451982 3.729889 1.526237 0.000000 6.219265 7.601851 6.970872 4.237891 2.417544 1.426423 0.000000 4.232162 8.984939 8.835482 6.102608 1.525688 2.386129 2.355319 0.000000 4.772405 8.949227 8.429763 5.687354 2.420496 2.356435 1.470951 1.430348 0.000000 7.999138 5.279949 5.117550 2.466237 2.640417 1.402921 2.468368 3.767049 3.692969 0.000000 7.369805 7.341883 6.299199 3.729882 3.754319 2.454773 1.415240 3.747203 2.633347 2.856195 0.000000 8.931356 4.887395 4.138462 1.394767 3.907769 2.442054 2.843637 4.769003 4.293355 1.429513 2.470845 0.000000 2.925277 10.273641 10.220769 7.496558 2.644841 3.769553 3.691545 1.404227 2.468600 5.125495 5.034600 6.171374 0.000000 4.255664 10.229869 9.528932 6.829379 3.757733 3.744662 2.629265 2.462289 1.412983 5.031904 3.347539 5.444214 2.862490 0.000000 8.634215 6.089309 4.906376 2.436950 4.322161 2.811015 2.437242 4.740392 3.861887 2.467936 1.405359 1.431667 6.112526 4.730913 0.000000 1.969946 11.387200 11.120702 8.370392 3.883344 4.734748 4.252217 2.413131 2.802483 6.135835 5.407809 6.993464 1.414575 2.440699 6.664269 0.000000 2.927404 11.388402 10.834048 8.105225 4.333728 4.748057 3.867334 2.823784 2.442690 6.119699 4.741114 6.710878 2.475760 1.415560 6.106106 1.411759 0.000000 10.941386 2.399357 2.467484 1.448353 5.468671 4.352274 5.206449 6.710538 6.572993 2.950485 4.976926 2.507850 8.048005 7.835546 3.796854 9.086304 9.015420 0.000000 12.438218 1.393202 1.249750 2.421099 6.986630 5.832600 6.577738 8.206083 7.988796 4.439100 6.150919 3.762634 9.555228 9.197976 4.835779 10.564946 10.428237 1.519463 0.000000 5.830793 7.637926 7.937147 5.403617 1.107706 2.195563 3.181492 2.192874 3.183532 3.009463 4.446532 4.332222 3.011658 4.449365 4.895843 4.310601 4.905696 5.597489 7.099501 0.000000 5.830795 7.632955 7.936760 5.403353 1.107703 2.195530 3.181436 2.192869 3.183483 3.009660 4.446597 4.332190 3.011684 4.449331 4.895811 4.310609 4.905684 5.596492 7.097310 1.776768 0.000000 8.477695 4.723748 5.044661 2.731181 2.917862 2.171540 3.458989 4.301664 4.525824 1.095435 3.951594 2.200032 5.554485 5.915701 3.467411 6.714749 6.886669 2.631955 4.143261 3.035613 3.036610 0.000000 7.425676 8.252215 7.003209 4.601878 4.607845 3.456459 2.190611 4.290977 2.960902 3.951989 1.095858 3.458208 5.427734 3.195486 2.166247 5.522918 4.603631 5.932146 7.000336 5.319053 5.319153 5.047408 0.000000 3.021862 10.515726 10.693596 8.026436 2.948688 4.328268 4.540546 2.186446 3.468875 5.580009 5.932552 6.770321 1.094325 3.956711 6.897950 2.185340 3.463030 8.406328 9.925681 3.065988 3.066053 5.813232 6.421699 0.000000 5.100185 10.438080 9.497290 6.894043 4.611198 4.288674 2.959614 3.464173 2.191177 5.425952 3.198111 5.559660 3.957817 1.095405 4.596174 3.430586 2.173206 8.042313 9.308952 5.322000 5.321970 6.409769 2.694253 5.051969 0.000000 9.540442 6.185366 4.623338 2.653978 5.418228 3.908029 3.433279 5.775635 4.787765 3.457017 2.171885 2.184806 7.124730 5.480841 1.097083 7.576261 6.888941 4.102206 4.835510 5.977037 5.976890 4.370221 2.492324 7.949257 5.157513 0.000000 3.018004 12.376497 11.712744 9.011923 5.426805 5.782196 4.794566 3.917488 3.438658 7.131557 5.494994 7.624427 3.459807 2.184197 6.892584 2.177482 1.093864 9.989845 11.371887 5.983435 5.983426 7.937759 5.171009 4.355991 2.506843 7.579722 0.000000 10.993635 3.835496 2.284522 1.022271 5.983165 4.541631 4.813420 6.863523 6.284299 3.387391 4.028515 2.101448 8.267269 7.305026 2.628151 9.040608 8.643044 2.109823 2.457496 6.324340 6.326087 3.748178 4.721231 8.869094 7.224004 2.402158 9.483363 0.000000 10.771525 2.623443 3.162627 2.140595 5.271017 4.319416 5.307783 6.584028 6.588854 2.974676 5.258333 2.875071 7.869150 7.894855 4.212318 8.970690 9.002818 1.112283 2.139389 5.180095 5.476032 2.451313 6.255659 8.146866 8.188724 4.643375 10.005317 2.871253 0.000000 10.762818 2.618265 3.169331 2.139646 5.262580 4.311543 5.300504 6.575591 6.580972 2.967662 5.252642 2.870463 7.860537 7.887169 4.208082 8.962173 8.994705 1.111770 2.140856 5.468400 5.171062 2.445132 6.250397 8.138197 8.181639 4.640761 9.997327 2.876889 1.777705 0.000000 14.154081 0.995324 2.421249 4.382117 8.614453 7.607080 8.469012 9.936587 9.845802 6.204779 8.110273 5.693947 11.239561 11.097629 6.803312 12.331303 12.288284 3.272916 1.967706 8.618599 8.614012 5.698709 8.968018 11.500510 11.252510 6.771668 13.258855 4.372472 3.539566 3.537815 0.000000 C15H12BrNO2 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 0 306.06999999999977 AuxInfo=1/0/N:17,15,14,11,5,13,10,18,8,6,16,12,9,7,19,1,4,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:31BrOO1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s4s10;s8;s9;s11s12;s1s13;s14s16;s4;s2s3s18;s5;s5;s10;s11;s13;s14;s15;s17;s4;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3461891 0.0781703 0.0739491 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= 9453 NPrTT= 48315 LenC2= 8093 LenP2D= 26525. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 2.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 204 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -796.077540409430 -796.062975877247 0.014564532183 -796.275435667527 -0.212459790280 -796.051912990971 0.223522676556 -796.356076606705 -0.304163615734 -796.385295740070 -0.029219133365 -796.387870683182 -0.002574943112 -796.388083036135 -0.000212352952 -796.388099196551 -0.000016160416 -796.388103133377 -0.000003936826 -796.388103211992 -0.000000078615 -796.388103246544 -0.000000034552 -796.388103247265 -0.000000000721 -796.388103247561 -0.000000000296 -796.388103247584 -0.000000000023 -796.388103247590 -0.000000000006 -796.388103248 16 7.836601608425e+02 -4.286566089532e+03 1.488211039213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=274794769. IVT= 160219 IEndB= 160219 NGot= 939524096 MDV= 669768068 LenX= 669768068 LenY= 669721402 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523567 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=274644026. 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.04D-09 XBig12= 9.72D+02 2.55D+01. AX will form 96 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 1.57D+02 3.04D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 9.79D-01 1.47D-01. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 9.81D-04 4.88D-03. 79 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 1.70D-07 6.95D-05. 18 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 1.66D-11 3.45D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 2.59D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.722 -6.345 181.791 -0.059 -0.076 78.961 644.482 -22.110 403.348 -0.207 -0.173 122.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2128.500S 2018-03-26T15:29:10.000+02:00 -18.83948 -18.79817 -14.02431 -10.06884 -9.97238 -9.95603 -9.95490 -9.91779 -9.91534 -9.91428 -9.91422 -9.91396 -9.91330 -9.91054 -9.90832 -9.90494 -9.90447 -9.90389 -1.04755 -0.96914 -0.87258 -0.81129 -0.77941 -0.74933 -0.72277 -0.70605 -0.68300 -0.67897 -0.63486 -0.63032 -0.59022 -0.56455 -0.54965 -0.52944 -0.51897 -0.48919 -0.46773 -0.46133 -0.45788 -0.44723 -0.43512 -0.41451 -0.40979 -0.40377 -0.39833 -0.38705 -0.38665 -0.38356 -0.36611 -0.36313 -0.35961 -0.33494 -0.33200 -0.33186 -0.31816 -0.30523 -0.30073 -0.29567 -0.28807 -0.26662 -0.25699 -0.24759 -0.23040 -0.22204 -0.21580 -0.16711 -0.07744 -0.05620 -0.04743 -0.04007 -0.03120 0.00421 0.01353 0.04712 0.05600 0.06050 0.06239 0.07262 0.07978 0.08222 0.09874 0.10743 0.11734 0.12509 0.12703 0.13655 0.13825 0.14934 0.15821 0.16691 0.17209 0.17973 0.18270 0.18950 0.20685 0.21490 0.21622 0.22561 0.23452 0.24300 0.25125 0.25867 0.26009 0.26643 0.27513 0.28358 0.29301 0.29702 0.30208 0.31161 0.31289 0.31990 0.33379 0.33912 0.34295 0.34635 0.35302 0.35787 0.36857 0.37609 0.37681 0.38766 0.38832 0.39616 0.40385 0.40791 0.41128 0.41488 0.42084 0.42983 0.43373 0.44711 0.44939 0.45500 0.45794 0.46288 0.48596 0.48643 0.50080 0.50809 0.52020 0.52409 0.52887 0.54658 0.55600 0.57232 0.57698 0.58582 0.60013 0.61456 0.61723 0.63750 0.65277 0.65337 0.66393 0.69615 0.72152 0.75321 0.76057 0.77226 0.77944 0.78624 0.79706 0.82127 0.84070 0.85837 0.87909 0.90213 0.92519 0.93510 0.94511 0.95503 0.97045 0.98084 1.00463 1.01003 1.01671 1.03152 1.05627 1.09836 1.13235 1.14727 1.15876 1.17961 1.20123 1.20553 1.22621 1.27705 1.29719 1.37830 1.40065 1.43984 1.46813 1.51101 1.56016 1.65507 7.57998 22.26877 22.36709 22.44233 22.52655 22.56558 22.57619 22.59613 22.62292 22.64599 22.67462 22.71420 22.73488 22.75439 22.79328 22.82376 31.53197 41.42893 41.48766 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 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 -0.012922 -0.402812 -0.235577 -0.447399 -0.700254 0.326039 0.177137 0.261586 0.215123 -0.603297 -0.380496 0.506924 -0.371771 -0.398582 -0.457707 -0.218100 -0.191303 -0.420453 0.165821 0.246174 0.246194 0.246279 0.236725 0.259021 0.242988 0.223160 0.245930 0.333753 0.257253 0.257816 0.392750 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 -0.012922 -0.010062 -0.235577 -0.113646 -0.207886 0.326039 0.177137 0.261586 0.215123 -0.357018 -0.143770 0.506924 -0.112750 -0.155594 -0.234548 -0.218100 0.054627 0.094617 0.165821 0.00000 -2.05954403e+00 -5.68298758e-01 3.06308399e-03 3.86722134e+02 -6.34464940e+00 1.81791465e+02 -5.86973127e-02 -7.57629802e-02 7.89611973e+01 -2.0172 -0.0009 -0.0006 -0.0004 3.2666 9.1190 22.7012 50.7915 54.9296 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6257 50.7667 54.9296 58.2857 104.7590 127.5071 148.4073 162.9456 165.1580 218.5234 233.2822 243.0042 282.9593 341.2038 366.3401 421.7055 436.0624 447.8100 476.9749 478.8833 516.1589 523.5868 530.2392 554.1853 570.0001 589.7421 626.9441 637.2355 663.2114 702.9534 730.5349 753.4898 765.6275 815.7627 828.9368 840.3613 843.0971 876.4314 877.1105 945.5858 946.1576 949.3712 961.1000 991.5242 1006.5114 1055.0401 1058.2477 1106.3479 1133.0880 1133.7860 1135.4380 1176.5198 1184.1414 1201.6352 1202.9468 1236.8461 1264.9482 1280.6121 1289.2909 1314.3377 1364.7261 1373.6941 1383.7884 1413.4069 1427.1073 1448.3928 1465.1712 1469.6643 1497.5646 1508.1975 1576.4163 1588.2760 1608.8092 1637.7852 1670.2809 2933.1423 2964.9934 2983.7529 3028.3748 3118.2903 3135.7390 3137.0048 3144.2552 3152.5265 3167.8248 3524.2115 3537.1743 7.0801 7.7131 8.7669 8.0095 3.8668 7.4915 3.1175 12.9273 4.2068 7.6205 2.2201 4.9821 8.4262 5.6988 5.3528 2.6575 2.8844 7.1239 4.0171 1.2724 2.2288 2.0213 4.1471 5.0991 5.7983 2.9312 6.4439 1.4439 6.8874 3.2040 5.7400 3.0260 5.4511 1.4170 1.6132 5.2413 1.5222 3.8188 1.3988 1.4558 2.9629 1.4716 1.8589 6.5730 1.9189 2.0994 2.4890 2.4057 1.1442 1.7039 2.2379 1.9191 2.0704 1.6665 1.0816 1.6110 1.4900 1.4405 1.5577 2.6823 3.0116 5.3150 2.6565 3.2122 1.2341 2.1234 4.6572 1.2301 1.8924 4.1801 7.8142 6.2320 7.4800 7.0807 8.0668 1.0582 1.0997 1.0607 1.0995 1.0872 1.0910 1.0893 1.0964 1.0928 1.0959 1.0643 1.0769 0.0021 0.0117 0.0156 0.0160 0.0250 0.0718 0.0405 0.2022 0.0676 0.2144 0.0712 0.1733 0.3975 0.3909 0.4233 0.2784 0.3231 0.8417 0.5385 0.1719 0.3499 0.3265 0.6870 0.9227 1.1099 0.6007 1.4923 0.3454 1.7849 0.9328 1.8049 1.0122 1.8827 0.5556 0.6531 2.1808 0.6375 1.7283 0.6341 0.7670 1.5628 0.7815 1.0117 3.8073 1.1454 1.3768 1.6423 1.7349 0.8655 1.2905 1.6998 1.5651 1.7104 1.4178 0.9221 1.4520 1.4047 1.3919 1.5256 2.7300 3.3048 5.9092 2.9971 3.7809 1.4808 2.6246 5.8905 1.5654 2.5005 5.6022 11.4414 9.2625 11.4067 11.1903 13.2596 5.3639 5.6959 5.5639 5.9409 6.2285 6.3207 6.3160 6.3866 6.3991 6.4796 7.7880 7.9386 0.0003 0.3994 0.8693 0.2083 0.5802 1.5180 4.1413 1.0203 0.5105 8.2060 9.1334 4.2614 8.9533 3.2416 1.4162 16.5071 1.8800 2.6119 24.1122 99.4196 2.5776 5.4439 6.5018 31.8236 14.3506 0.0032 5.0985 159.4143 5.6850 9.0838 8.0629 0.6950 5.1377 94.5946 7.1049 30.4077 28.3359 2.7198 1.0740 3.3751 10.3726 1.8029 12.5968 12.7044 0.6911 67.1636 345.6967 47.4287 0.0081 21.0025 9.8978 11.6721 3.5963 1.7397 0.0986 19.4941 20.6122 2.5078 19.7729 13.4002 100.3832 15.6074 71.7994 48.9370 19.8452 71.2074 87.9037 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