Gaussian 09 GINC-KIMIK2031 CBGUSER 000221811 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 332.04279999999983 0 1 AuxInfo=1/0/N:18,19,14,16,17,13,12,20,11,15,10,9,1,8,7,5,6,3,4,2/E:(1,2)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:27BrOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s4;s5s6;s2;s7s9;s8;s10s11;s9;s11s13;s2;s15;s15;s16;s17;s1s18s19;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11753.inp" -scrdir="/scratch/" chk=000221811.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 000221811 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 79 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 7 8 9 9 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 9 15 7 7 8 8 10 11 10 13 12 12 14 21 14 22 23 16 17 18 24 19 25 20 26 20 27 1.9044 1.3578 1.421 1.2193 1.2146 1.2195 1.2176 1.474 1.4742 1.421 1.4126 1.4031 1.3972 1.4156 1.1061 1.3829 1.092 1.0997 1.3971 1.397 1.3976 1.0896 1.3978 1.091 1.4001 1.0932 1.3997 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 5 5 6 2 2 10 7 7 9 8 8 12 10 10 11 9 9 14 11 11 13 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 4 10 10 6 11 11 10 13 13 9 12 12 12 14 14 11 21 21 14 22 22 13 23 23 16 17 17 18 24 24 19 25 25 20 26 26 20 27 27 18 19 19 119.2389 125.6754 116.6271 117.6973 125.4257 117.1034 117.4709 114.6119 124.8005 120.5833 121.5762 119.1135 119.3103 119.7528 119.1482 121.0989 119.4909 119.8113 120.6978 119.618 120.1138 120.2649 119.8964 119.0407 121.0628 120.3639 115.6955 123.6107 117.8493 121.0282 121.1113 117.8741 120.568 121.5473 119.4458 119.8226 120.7309 119.4208 119.7975 120.7817 119.0814 119.1215 121.797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 3 3 4 4 5 5 6 6 2 2 13 13 2 2 10 10 7 7 9 9 8 8 14 14 8 8 12 12 9 9 22 22 2 2 17 17 2 2 16 16 15 15 24 24 15 15 25 25 16 16 26 26 17 17 27 27 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 15 15 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 13 16 17 9 12 9 12 12 14 12 14 7 12 7 12 14 22 14 22 11 21 11 21 10 21 10 21 13 23 13 23 11 23 11 23 18 24 18 24 19 25 19 25 20 26 20 26 20 27 20 27 1 19 1 19 1 18 1 18 -176.3347 4.4276 69.9666 -116.394 177.1134 -2.9911 -3.0159 176.8796 179.7304 -0.4175 -0.2532 179.5989 0.1266 -179.7687 179.3996 -0.4958 179.5215 0.1732 0.3266 -179.0218 -179.666 0.3585 0.2319 -179.7436 -179.9551 0.0201 0.1957 -179.829 179.7814 -0.2648 -0.3685 179.5852 0.1027 -179.8501 179.45 -0.5027 173.3161 -5.4788 0.2007 -178.5942 -173.4488 5.3844 -0.0396 178.7936 0.0345 -179.6468 178.8283 -0.8529 -0.3534 179.6007 -179.1746 0.7796 179.6762 -0.4332 -0.6455 179.2451 -179.5117 0.5978 0.5346 -179.3559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 8911 NPrTT= 46482 LenC2= 7759 LenP2D= 25548. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 3.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00709 0.01325 0.01569 0.01636 0.01832 0.01996 0.02025 0.02060 0.02086 0.02091 0.02098 0.02104 0.02107 0.02108 0.02114 0.02116 0.02122 0.02126 0.02130 0.02201 0.02526 0.09907 0.10230 0.15185 0.15947 0.15992 0.16000 0.16003 0.16034 0.16095 0.18148 0.19224 0.21880 0.22069 0.22463 0.23302 0.24235 0.24548 0.24761 0.24981 0.24999 0.25001 0.25120 0.25315 0.25785 0.29610 0.32560 0.33431 0.33715 0.34414 0.34440 0.34553 0.34719 0.34882 0.35000 0.39366 0.41329 0.41833 0.41903 0.42153 0.43121 0.43999 0.45435 0.45695 0.46032 0.46306 0.46634 0.48569 0.52062 0.58850 0.69394 0.94138 0.95878 0.97537 RFO step: Lambda=-2.15262030D-07. 1 2 3 0.00115654 0.00000192 0.00000000 0.00000111 0.00000017 0.00000017 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 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 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 3.69960 2.61928 2.70659 2.44337 2.42984 2.44132 2.43768 2.80567 2.79723 2.70082 2.68554 2.65630 2.65574 2.67148 2.06567 2.64876 2.06561 2.06549 2.66590 2.65959 2.66874 2.06820 2.67003 2.06609 2.66865 2.06608 2.66724 2.06581 2.10877 2.17616 2.03715 2.06944 2.17218 2.05237 2.05864 2.06313 2.15012 2.06992 2.13211 2.03914 2.11192 2.07795 2.08320 2.12203 2.07331 2.10076 2.10911 2.10798 2.08118 2.09398 2.08071 2.08268 2.11979 2.11138 2.03876 2.12781 2.07637 2.10771 2.09895 2.07849 2.09042 2.11420 2.08221 2.09610 2.10481 2.08116 2.09688 2.10514 2.08068 2.08236 2.12011 -2.92232 0.22321 1.10048 -2.14889 2.59963 -0.53969 -0.57215 2.57171 3.12420 -0.01872 -0.01750 3.12277 -0.02146 3.11777 3.11638 -0.02758 3.14018 0.00921 0.00253 -3.12843 -3.11103 0.02941 0.03281 -3.10994 3.12686 -0.01357 -0.01337 3.12938 3.13190 -0.00926 -0.01106 3.13097 0.01634 -3.12570 -3.13596 0.00519 3.04964 -0.07286 0.02139 -3.10111 -3.05213 0.07706 -0.01941 3.10978 -0.00720 -3.13736 3.11540 -0.01476 0.00327 -3.14144 -3.12574 0.01274 3.14151 -0.00855 -0.01157 3.12156 -3.13951 0.01055 0.00521 -3.12792 0.00000 -0.00001 -0.00005 -0.00015 -0.00002 -0.00001 0.00011 0.00000 -0.00007 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00008 0.00009 0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00013 -0.00014 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 -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 0.00001 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 0.00000 0.00000 0.00000 0.00003 0.00007 -0.00006 -0.00014 -0.00004 -0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00002 -0.00004 0.00007 -0.00009 -0.00003 0.00008 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00006 0.00013 -0.00017 0.00002 0.00001 0.00003 -0.00003 -0.00002 0.00010 -0.00007 -0.00002 -0.00014 0.00016 -0.00006 -0.00001 0.00006 -0.00016 0.00019 -0.00003 -0.00003 0.00009 -0.00006 0.00002 0.00002 -0.00004 0.00015 -0.00008 -0.00007 0.00003 0.00001 -0.00005 0.00005 -0.00007 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00022 -0.00035 -0.00036 -0.00350 -0.00378 -0.00390 -0.00418 -0.00025 -0.00026 0.00030 0.00029 -0.00076 -0.00046 -0.00049 -0.00019 0.00033 0.00030 0.00005 0.00002 0.00050 0.00050 0.00021 0.00021 -0.00010 -0.00010 -0.00010 -0.00010 -0.00003 -0.00007 -0.00004 -0.00007 0.00006 0.00010 0.00009 0.00013 0.00002 0.00003 0.00003 0.00004 -0.00003 -0.00005 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00004 0.00000 0.00004 0.00000 0.00002 -0.00002 -0.00012 -0.00015 -0.00002 -0.00001 0.00011 0.00009 -0.00016 -0.00014 -0.00006 -0.00003 0.00007 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00017 -0.00004 -0.00010 0.00014 0.00006 -0.00002 -0.00004 -0.00011 0.00006 0.00005 0.00024 -0.00028 0.00004 0.00002 0.00005 -0.00007 -0.00001 -0.00002 0.00003 -0.00005 0.00011 -0.00006 0.00005 0.00005 -0.00010 -0.00008 0.00009 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00006 -0.00004 0.00001 0.00003 -0.00003 -0.00003 0.00006 -0.00091 -0.00222 0.00251 0.00258 0.00075 0.00068 0.00096 0.00090 0.00019 0.00024 -0.00019 -0.00013 -0.00083 -0.00076 0.00041 0.00048 0.00073 0.00080 -0.00058 -0.00051 -0.00013 0.00000 -0.00020 -0.00007 0.00007 -0.00007 0.00001 -0.00013 -0.00016 0.00014 -0.00010 0.00020 0.00040 0.00008 0.00033 0.00002 0.00002 0.00001 -0.00006 -0.00008 -0.00001 -0.00007 0.00006 0.00001 0.00005 0.00002 0.00006 0.00004 -0.00004 -0.00006 0.00001 0.00000 0.00006 -0.00003 0.00009 -0.00001 -0.00006 0.00003 -0.00005 0.00004 0.00005 0.00005 -0.00018 -0.00028 -0.00006 -0.00005 0.00013 0.00009 -0.00019 -0.00013 -0.00008 -0.00007 0.00014 -0.00009 -0.00001 0.00010 0.00000 0.00000 -0.00002 0.00005 0.00001 0.00002 -0.00005 0.00002 -0.00004 -0.00001 0.00001 -0.00001 -0.00011 0.00009 -0.00027 0.00017 0.00007 0.00001 -0.00008 -0.00013 0.00016 -0.00002 0.00022 -0.00042 0.00020 -0.00004 0.00004 0.00000 -0.00017 0.00017 0.00000 -0.00008 0.00020 -0.00012 0.00007 0.00007 -0.00014 0.00007 0.00001 -0.00007 0.00005 0.00000 -0.00005 0.00006 -0.00008 0.00002 -0.00005 -0.00003 0.00007 -0.00005 0.00003 0.00002 -0.00002 -0.00003 0.00006 -0.00085 -0.00244 0.00215 0.00222 -0.00275 -0.00311 -0.00293 -0.00329 -0.00007 -0.00001 0.00010 0.00016 -0.00159 -0.00122 -0.00008 0.00029 0.00106 0.00110 -0.00053 -0.00049 0.00037 0.00050 0.00001 0.00014 -0.00004 -0.00017 -0.00009 -0.00022 -0.00019 0.00008 -0.00014 0.00013 0.00046 0.00018 0.00042 0.00014 0.00005 0.00004 -0.00003 -0.00004 -0.00004 -0.00012 0.00004 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00005 0.00004 0.00002 0.00002 -0.00003 0.00005 0.00000 -0.00002 0.00003 0.00000 0.00004 3.69965 2.61934 2.70641 2.44309 2.42979 2.44127 2.43782 2.80576 2.79704 2.70069 2.68545 2.65623 2.65589 2.67139 2.06566 2.64886 2.06561 2.06549 2.66588 2.65964 2.66875 2.06821 2.66998 2.06611 2.66861 2.06607 2.66725 2.06580 2.10866 2.17625 2.03688 2.06961 2.17225 2.05237 2.05856 2.06300 2.15028 2.06990 2.13233 2.03873 2.11213 2.07791 2.08325 2.12202 2.07314 2.10093 2.10911 2.10790 2.08138 2.09386 2.08078 2.08275 2.11965 2.11145 2.03877 2.12774 2.07642 2.10771 2.09890 2.07855 2.09034 2.11423 2.08217 2.09607 2.10489 2.08111 2.09691 2.10516 2.08066 2.08233 2.12017 -2.92316 0.22078 1.10264 -2.14667 2.59689 -0.54280 -0.57508 2.56842 3.12413 -0.01874 -0.01739 3.12292 -0.02306 3.11654 3.11630 -0.02728 3.14124 0.01032 0.00200 -3.12892 -3.11066 0.02991 0.03282 -3.10980 3.12682 -0.01374 -0.01347 3.12916 3.13170 -0.00918 -0.01120 3.13110 0.01680 -3.12552 -3.13554 0.00533 3.04968 -0.07282 0.02136 -3.10115 -3.05218 0.07694 -0.01937 3.10974 -0.00717 -3.13737 3.11543 -0.01476 0.00324 -3.14148 -3.12570 0.01276 3.14153 -0.00857 -0.01152 3.12156 -3.13954 0.01058 0.00520 -3.12787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000029 0.006151 0.001156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.932429e-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 1 2 2 3 4 5 6 7 8 9 9 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 9 15 7 7 8 8 10 11 10 13 12 12 14 21 14 22 23 16 17 18 24 19 25 20 26 20 27 1.9577 1.3861 1.4323 1.293 1.2858 1.2919 1.29 1.4847 1.4802 1.4292 1.4211 1.4057 1.4054 1.4137 1.0931 1.4017 1.0931 1.093 1.4107 1.4074 1.4122 1.0944 1.4129 1.0933 1.4122 1.0933 1.4114 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 3 3 4 5 5 6 2 2 10 7 7 9 8 8 12 10 10 11 9 9 14 11 11 13 2 2 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 4 10 10 6 11 11 10 13 13 9 12 12 12 14 14 11 21 21 14 22 22 13 23 23 16 17 17 18 24 24 19 25 25 20 26 26 20 27 27 18 19 19 120.8235 124.6848 116.72 118.5703 124.4567 117.5921 117.9512 118.2087 123.193 118.5979 122.1612 116.8343 121.0044 119.058 119.3587 121.5833 118.7919 120.3649 120.8432 120.7784 119.2427 119.9761 119.2159 119.3289 121.4552 120.9732 116.8122 121.9144 118.9672 120.7627 120.261 119.0887 119.7724 121.135 119.302 120.0978 120.5969 119.2416 120.1425 120.6157 119.2143 119.3104 121.4735 -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 = 0.0001|-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 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 15 15 9 9 3 3 4 4 5 5 6 6 2 2 13 13 2 2 10 10 7 7 9 9 8 8 14 14 8 8 12 12 9 9 22 22 2 2 17 17 2 2 16 16 15 15 24 24 15 15 25 25 16 16 26 26 17 17 27 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 15 15 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 13 16 17 9 12 9 12 12 14 12 14 7 12 7 12 14 22 14 22 11 21 11 21 10 21 10 21 13 23 13 23 11 23 11 23 18 24 18 24 19 25 19 25 20 26 20 26 20 27 20 27 1 19 1 19 1 18 1 -167.4363 12.7892 63.053 -123.1222 148.9481 -30.9219 -32.7819 147.348 179.0035 -1.0727 -1.0025 178.9214 -1.2298 178.6349 178.5553 -1.58 179.9189 0.5279 0.1452 -179.2458 -178.2486 1.6851 1.8797 -178.1866 179.1557 -0.7777 -0.7663 179.3003 179.4446 -0.5303 -0.6336 179.3915 0.9362 -179.0895 -179.6772 0.2971 174.7314 -4.1747 1.2256 -177.6805 -174.8742 4.4151 -1.1121 178.1772 -0.4126 -179.7577 178.4992 -0.8459 0.1874 -179.991 -179.0919 0.7297 179.9953 -0.4896 -0.663 178.8521 -179.8809 0.6045 0.2983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.04279999999983 AuxInfo=1/0/N:18,19,14,16,17,13,12,20,11,15,10,9,1,8,7,5,6,3,4,2/E:(1,2)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:27BrOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s4;s5s6;s2;s7s9;s8;s10s11;s9;s11s13;s2;s15;s15;s16;s17;s1s18s19;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.057856 0.000000 10.001097 3.973184 0.000000 8.116726 2.389881 2.165540 0.000000 10.561040 6.277177 6.198589 7.021138 0.000000 11.483651 6.258229 4.826424 6.222415 2.165903 0.000000 8.785682 2.758389 1.219315 1.214649 6.025676 5.056190 0.000000 10.477250 5.614812 5.031695 6.029687 1.219538 1.217566 4.964017 0.000000 6.907950 1.357839 3.596119 2.786569 4.929363 4.949717 2.526929 4.260772 0.000000 8.264865 2.338802 2.295745 2.304871 4.720222 4.134267 1.474007 3.769030 1.420971 0.000000 9.182089 4.140776 4.103429 4.721771 2.301887 2.304710 3.762338 1.474189 2.786665 2.418910 0.000000 9.307818 3.631591 2.707245 3.563341 3.563619 2.732452 2.480726 2.483893 2.437212 1.403125 1.397200 0.000000 6.762194 2.455330 4.756638 4.196725 4.105594 4.725233 3.819306 3.761815 1.412623 2.461147 2.422408 2.826613 0.000000 7.992510 3.689475 4.954895 4.981047 2.723506 3.576914 4.293090 2.492021 2.416391 2.819150 1.415626 2.449371 1.382927 0.000000 4.643042 1.420983 5.389660 3.679906 6.958472 7.300906 4.174120 6.498436 2.397462 3.659608 5.052367 4.830903 2.860754 4.241467 0.000000 4.168886 2.445042 6.175696 4.601939 7.158006 7.702529 5.008503 6.826732 3.108872 4.383355 5.455876 5.412795 3.222925 4.511852 1.397123 0.000000 4.169038 2.385858 6.156251 4.305836 7.835253 8.212255 4.951624 7.408571 3.398611 4.579074 5.984427 5.759357 3.802477 5.146661 1.397018 2.462609 0.000000 2.859922 3.701824 7.535610 5.848320 8.221234 8.962022 6.352737 8.017223 4.427122 5.748221 6.692362 6.757448 4.359321 5.612366 2.393668 1.397621 2.824262 0.000000 2.860195 3.663514 7.519690 5.619233 8.815561 9.402461 6.308219 8.516749 4.634836 5.898519 7.128684 7.037368 4.802726 6.133055 2.394076 2.824843 1.397839 2.446370 0.000000 1.904438 4.154109 8.104713 6.259501 8.971399 9.719612 6.888514 8.769009 5.029745 6.369828 7.417190 7.448135 5.013575 6.314733 2.738616 2.416098 2.415663 1.400093 1.399728 0.000000 10.345956 4.513651 2.392833 3.895073 3.921141 2.442874 2.690258 2.713431 3.442347 2.176065 2.180242 1.106073 3.932672 3.454300 5.801010 6.409208 6.699591 7.776770 8.017093 8.469803 0.000000 5.845480 2.740755 5.725867 4.872934 4.773209 5.690144 4.700346 4.641545 2.176214 3.449731 3.416783 3.918567 1.092014 2.151101 2.565067 2.713630 3.383276 3.603541 4.130390 4.202740 5.024628 0.000000 8.187644 4.611135 6.024661 6.065936 2.399187 3.895355 5.392202 2.687348 3.423978 3.918421 2.173649 3.433822 2.165927 1.099702 4.934632 5.041059 5.766859 5.966725 6.589840 6.660160 4.346247 2.500736 0.000000 5.031077 2.694908 5.917779 4.602298 6.733575 7.231923 4.841712 6.391073 3.047790 4.162064 5.086062 5.063136 3.124420 4.240886 2.169896 1.089570 3.444052 2.171217 3.914096 3.412858 6.018325 2.817369 4.776332 0.000000 5.037387 2.592600 5.873677 4.059686 7.942284 8.150391 4.729319 7.435844 3.542284 4.508787 6.033542 5.687294 4.106792 5.356363 2.166185 3.442241 1.091049 3.914907 2.177206 3.416681 6.542073 3.882963 6.044118 4.331383 0.000000 2.974056 4.596822 8.275081 6.678226 8.629068 9.475204 7.130975 8.507169 5.203247 6.487949 7.258628 7.410165 5.013650 6.151856 3.390773 2.160596 3.917431 1.093218 3.435672 2.172484 8.422636 4.235586 6.397578 2.504367 5.008070 0.000000 2.975649 4.541725 8.248916 6.319770 9.611747 10.202688 7.060141 9.326896 5.513862 6.722147 7.959947 7.857596 5.685702 6.976463 3.391089 3.918219 2.160687 3.436269 1.093417 2.172857 8.812164 5.015306 7.401402 5.007448 2.512142 4.337264 0.000000 0.5731321 0.0981680 0.0860588 -14.23759 -14.23732 -10.03496 -10.00463 -9.99581 -9.99115 -9.98729 -9.96829 -9.96792 -9.96081 -9.95235 -9.95198 -9.95059 -9.94903 -1.18909 -1.18776 -1.05531 -1.01950 -1.01680 -0.85862 -0.84083 -0.79492 -0.78069 -0.76069 -0.73148 -0.71316 -0.67928 -0.66046 -0.61440 -0.60603 -0.58044 -0.54892 -0.54027 -0.52067 -0.51760 -0.51152 -0.49717 -0.49250 -0.47739 -0.47203 -0.45758 -0.45430 -0.44380 -0.43919 -0.42821 -0.41988 -0.41227 -0.39640 -0.37981 -0.37023 -0.36599 -0.35233 -0.34217 -0.30560 -0.29591 -0.28777 -0.28484 -0.27680 -0.27652 -0.27543 -0.26893 -0.26019 -0.25739 -0.24913 -0.23545 -0.13816 -0.13543 -0.08459 -0.07853 -0.06932 -0.05354 -0.05169 0.02148 0.02858 0.03426 0.04330 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22.67087 22.73475 22.74377 31.31110 31.33878 41.45519 41.47109 41.54148 41.58169 41.59548 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|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.85246 -18.81116 -18.81106 -18.80609 -18.80593 -14.23759 -14.23732 -10.03496 -10.00463 -9.99581 -9.99115 -9.98729 -9.96829 -9.96792 -9.96081 -9.95235 -9.95198 -9.95059 -9.94903 -1.18909 -1.18776 -1.05531 -1.01950 -1.01680 -0.85862 -0.84083 -0.79492 -0.78069 -0.76069 -0.73148 -0.71316 -0.67928 -0.66046 -0.61440 -0.60603 -0.58044 -0.54892 -0.54027 -0.52067 -0.51760 -0.51152 -0.49717 -0.49250 -0.47739 -0.47203 -0.45758 -0.45430 -0.44380 -0.43919 -0.42821 -0.41988 -0.41227 -0.39640 -0.37981 -0.37023 -0.36599 -0.35233 -0.34217 -0.30560 -0.29591 -0.28777 -0.28484 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21364 0.79163 1.01674 1.27625 1.37658 0.22812 0.46488 0.52936 0.01045 0.01635 0.02448 1.13228 0.85930 0.94617 0.90716 0.97720 1.19710 1.28511 0.13609 0.34435 0.44919 1.13260 0.85893 0.98194 0.90710 1.04903 1.24867 1.05350 0.23539 0.35517 0.35490 1.13262 0.85886 0.98668 0.90505 0.99173 1.32309 1.03103 0.18756 0.37678 0.34654 1.13260 0.85893 0.98231 0.90524 1.37887 0.92447 1.04745 0.43106 0.16522 0.35415 1.13260 0.85892 0.98310 0.90610 1.10470 1.20011 1.04483 0.26688 0.32510 0.35007 1.15947 0.83053 0.89997 0.55136 0.97475 1.02191 0.99601 0.04698 0.19770 0.29247 1.15948 0.83052 0.90077 0.55313 1.02136 0.98023 0.98802 0.16634 0.07380 0.29283 1.17442 0.81386 0.78356 0.28410 0.80889 0.94408 0.79704 -0.06944 0.06511 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0.22781 4.8022 3.0092 -0.0954 5.6679 -148.8795 -141.4088 -113.5324 3.9913 -2.9353 3.7123 -14.2726 -6.8019 21.0745 3.9913 -2.9353 3.7123 -36.9399 -2.8816 18.2687 -22.5511 -55.1255 -3.3259 -44.6633 -19.7008 8.4435 7.6523 -10066.0084 -2260.9956 -323.4037 -273.9336 -231.8727 -509.5875 -30.0549 -122.6161 -18.3141 -2045.1248 -1485.7893 -373.9311 41.6737 -30.8424 -159.4348 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 0 332.04279999999983 AuxInfo=1/0/N:18,19,14,16,17,13,12,20,11,15,10,9,1,8,7,5,6,3,4,2/E:(1,2)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:27BrOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s4;s5s6;s2;s7s9;s8;s10s11;s9;s11s13;s2;s15;s15;s16;s17;s1s18s19;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.172356 0.000000 10.083430 4.061865 0.000000 8.612308 2.699173 2.284138 0.000000 10.690410 6.395943 6.323158 7.097862 0.000000 11.662793 6.381262 4.894659 6.189649 2.284457 0.000000 8.998347 2.875036 1.292977 1.285818 6.087575 5.048127 0.000000 10.592400 5.684168 5.090377 6.017766 1.291890 1.289967 4.948224 0.000000 7.053785 1.386065 3.630820 2.936591 5.028274 5.035881 2.550689 4.299229 0.000000 8.418574 2.415904 2.366939 2.384031 4.792126 4.173778 1.484696 3.771811 1.429215 0.000000 9.303207 4.204042 4.164535 4.746448 2.373079 2.375938 3.756507 1.480228 2.819004 2.419454 0.000000 9.448991 3.711240 2.777556 3.564984 3.640989 2.768945 2.462589 2.487337 2.467424 1.405653 1.405359 0.000000 6.902713 2.469316 4.782205 4.321008 4.174158 4.803859 3.831545 3.780198 1.421125 2.450848 2.428484 2.834034 0.000000 8.121443 3.739378 5.004589 5.065301 2.773154 3.652547 4.306482 2.498294 2.454156 2.822945 1.413688 2.460611 1.401663 0.000000 4.744365 1.432265 5.435348 4.032680 7.072536 7.428214 4.289864 6.569443 2.450916 3.733361 5.118513 4.907608 2.910742 4.307660 0.000000 4.242869 2.474115 6.034883 5.032091 7.180229 7.727440 5.058000 6.803757 3.131011 4.385597 5.437537 5.396329 3.253492 4.524654 1.410733 0.000000 4.243506 2.418806 6.394169 4.617941 8.043855 8.460243 5.168001 7.587451 3.513101 4.749825 6.150540 5.948888 3.902302 5.283920 1.407392 2.463767 0.000000 2.919902 3.751734 7.424578 6.307743 8.239699 8.999540 6.437085 8.003416 4.477396 5.779641 6.689282 6.763753 4.411622 5.638755 2.431942 1.412235 2.839126 0.000000 2.920681 3.716451 7.719855 5.982993 9.004094 9.637570 6.524462 8.681107 4.753757 6.061717 7.282301 7.213547 4.911501 6.266248 2.431172 2.840431 1.412920 2.463288 0.000000 1.957746 4.215104 8.151524 6.693992 9.074741 9.860763 7.049220 8.847866 5.123933 6.475204 7.497566 7.545645 5.103302 6.400555 2.786626 2.437376 2.436569 1.412189 1.411441 0.000000 10.469912 4.587550 2.482857 3.840962 3.989105 2.448948 2.656200 2.708185 3.458281 2.173518 2.178327 1.093105 3.927041 3.451792 5.865920 6.366086 6.892430 7.754793 8.193501 8.552172 0.000000 5.987614 2.721754 5.743308 5.023249 4.832670 5.773618 4.719645 4.661506 2.175342 3.441402 3.422513 3.927103 1.093076 2.165755 2.592448 2.776492 3.422989 3.687083 4.197625 4.288837 5.020104 0.000000 8.300235 4.644481 6.066027 6.139953 2.428973 3.975976 5.398400 2.695979 3.452909 3.915520 2.169540 3.439859 2.181343 1.093009 4.986934 5.053280 5.878223 5.987427 6.700314 6.730874 4.340113 2.518221 0.000000 5.099144 2.723975 5.625817 5.044164 6.686812 7.166303 4.819926 6.288620 3.030694 4.094459 4.993225 4.961475 3.124679 4.203977 2.183437 1.094442 3.453337 2.179449 3.934580 3.433115 5.879950 2.882908 4.752116 0.000000 5.109064 2.618510 6.272492 4.273426 8.224606 8.484834 5.005740 7.693134 3.679129 4.740309 6.268528 5.955554 4.221162 5.534694 2.168931 3.446033 1.093328 3.932115 2.188422 3.437162 6.830138 3.908110 6.189170 4.344498 0.000000 3.023326 4.644020 8.058933 7.155916 8.580658 9.439314 7.172480 8.427973 5.232263 6.476804 7.200616 7.358291 5.048569 6.141753 3.426724 2.176776 3.932375 1.093323 3.452594 2.182061 8.331415 4.325268 6.388019 2.512082 5.025305 0.000000 3.025245 4.593290 8.535570 6.645311 9.841814 10.491380 7.310770 9.537524 5.645410 6.916615 8.151961 8.076611 5.804833 7.133280 3.425408 3.933576 2.177755 3.452741 1.093182 2.181468 9.041894 5.078590 7.532690 5.027657 2.527221 4.354231 0.000000 0.5439908 0.0947823 0.0833062 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= 208 208 208 208 208 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8911 NPrTT= 46482 LenC2= 7718 LenP2D= 25299. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 3.76D-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= 208 208 208 208 208 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -958.602112559754 -958.556320513235 0.045792046519 -959.055207583985 -0.498887070749 -959.080433851987 -0.025226268003 -959.090404764079 -0.009970912092 -959.098422997982 -0.008018233902 -959.101985387640 -0.003562389658 -959.102351872235 -0.000366484595 -959.102356337003 -0.000004464768 -959.102368797008 -0.000012460005 -959.102370149723 -0.000001352716 -959.102370183997 -0.000000034274 -959.102370193396 -0.000000009399 -959.102370194049 -0.000000000653 -959.102370194151 -0.000000000102 -959.102370194141 0.000000000010 -959.102370194 16 9.475223247519e+02 -5.068853679225e+03 1.746205685771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794409. IVT= 159859 IEndB= 159859 NGot= 939524096 MDV= 669768428 LenX= 669768428 LenY= 669721762 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. 1.88931250e+00 1.18390671e+00 -3.75318843e-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 35 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.018432954 0.008946454 0.001068864 0.020715040 0.007431888 -0.000054032 -0.085756688 -0.052244067 0.005829431 0.086622369 -0.048521434 -0.002689077 -0.004588226 0.098150203 -0.003505447 -0.077100777 -0.062400742 0.001559777 -0.008162085 0.071347835 -0.002360648 0.065045753 -0.029308773 0.001595150 -0.009223288 -0.008066016 0.000840536 -0.008874732 0.022594778 -0.000680943 0.016963647 -0.000667547 0.000201705 -0.011944390 -0.012326992 0.000354449 0.009794428 -0.000913107 -0.000244592 -0.015137215 0.012308224 -0.000744422 -0.006572069 -0.007704819 -0.003426300 -0.002564246 -0.000960200 0.002644237 -0.000483096 -0.002075518 -0.002044579 0.002203003 0.006676909 0.010312404 0.007160197 -0.000817394 -0.010667951 -0.002356054 -0.001134037 -0.000169111 0.006414574 0.004690742 -0.000171059 0.000440474 -0.000446245 -0.000020984 -0.000080751 -0.004149607 0.000022218 -0.001593597 -0.000348678 0.002379479 -0.000848765 -0.001003967 -0.000273108 0.000782092 0.000305190 -0.000160549 0.000711447 0.000636921 0.000404552 0.098150203 0.025582346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.135881076803 -959.136213909574 -0.000332832771 -959.136191239965 0.000022669609 -959.136216881241 -0.000025641277 -959.136218268041 -0.000001386800 -959.136219067443 -0.000000799402 -959.136219087387 -0.000000019944 -959.136219093532 -0.000000006145 -959.136219093744 -0.000000000212 -959.136219093846 -0.000000000102 -959.136219093857 -0.000000000012 -959.136219094 11 9.461130256367e+02 -5.014332850464e+03 1.719871939765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794409. IVT= 159859 IEndB= 159859 NGot= 939524096 MDV= 669768428 LenX= 669768428 LenY= 669721762 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.859244 -18.819434 -18.817545 -18.817391 -18.817312 -14.231309 -14.229491 -10.044196 -10.013322 -10.011025 -10.003095 -9.995167 -9.976241 -9.974306 -9.968684 -9.958772 -9.958124 -9.956829 -9.955185 -1.129007 -1.127473 -1.045396 -0.973011 -0.972449 -0.860005 -0.835853 -0.791831 -0.777511 -0.761403 -0.729666 -0.714063 -0.681991 -0.666425 -0.617355 -0.606340 -0.586173 -0.554409 -0.544851 -0.513311 -0.507672 -0.489942 -0.488056 -0.481523 -0.474904 -0.469390 -0.457522 -0.451542 -0.448922 -0.442588 -0.427367 -0.423512 -0.410763 -0.398653 -0.384941 -0.370118 -0.366610 -0.354161 -0.344218 -0.303714 -0.298872 -0.283868 -0.283712 -0.277834 -0.276396 -0.275311 -0.270146 -0.266139 -0.255675 -0.252670 -0.241397 -0.156607 -0.153457 -0.094731 -0.084203 -0.081964 -0.069972 -0.066099 0.002746 0.028276 0.030349 0.034697 0.041652 0.047114 0.054986 0.060775 0.078775 0.092405 0.109212 0.114528 0.115855 0.120703 0.131545 0.134809 0.138864 0.144481 0.165543 0.175109 0.182262 0.185929 0.191209 0.204887 0.215696 0.221438 0.241118 0.261049 0.263445 0.266040 0.271897 0.275882 0.285383 0.292688 0.297727 0.307419 0.313378 0.323789 0.327556 0.329172 0.334954 0.340784 0.345318 0.347053 0.351788 0.353975 0.363817 0.370682 0.375481 0.380986 0.386768 0.390776 0.407916 0.414489 0.421054 0.430271 0.438430 0.447888 0.475257 0.478892 0.486156 0.492805 0.510325 0.513613 0.519024 0.535112 0.541084 0.551286 0.564682 0.571069 0.580693 0.590796 0.601971 0.615387 0.617183 0.628160 0.656447 0.660625 0.666449 0.681086 0.706594 0.712059 0.722600 0.725868 0.745181 0.750792 0.790214 0.810366 0.825049 0.865994 0.879085 0.886744 0.891475 0.911536 0.913084 0.928682 0.943906 0.960964 0.982997 1.010237 1.037084 1.057471 1.087369 1.137603 1.146132 1.186344 1.215674 1.257765 1.294225 1.330926 1.370308 1.404290 1.411125 1.528477 1.551566 1.695417 1.741479 1.779542 7.415688 22.190734 22.253082 22.456285 22.491472 22.525449 22.530904 22.575204 22.598743 22.629376 22.657512 22.715914 22.723505 31.305575 31.334834 41.430394 41.434678 41.515932 41.532984 41.543733 29.114660 29.116559 29.116651 29.116815 29.116798 22.047067 22.046770 15.956250 15.956516 15.953356 15.954036 15.957552 15.952928 15.954194 15.953864 15.954383 15.955123 15.955132 15.954540 2.495117 2.495881 2.559226 2.821865 2.816374 1.630510 1.449338 1.693970 1.245579 1.723109 1.625652 1.625555 2.043215 1.956775 1.732948 1.497326 1.675505 2.033228 1.645595 2.393250 1.606727 2.086556 1.682420 1.680552 1.532623 1.450898 2.454634 2.065172 1.282729 1.591743 1.217143 1.740353 1.444314 1.537783 1.332483 1.340632 1.327884 1.555181 1.587893 1.146990 1.372879 2.423077 2.468696 0.781121 1.292315 2.235065 2.331899 1.721298 2.586574 2.363888 1.521780 2.453814 2.562220 1.569426 1.522350 1.655490 1.465406 2.049043 2.561182 0.313344 1.894532 1.362590 0.688615 1.720040 1.891604 2.700939 2.069658 1.634559 1.447152 1.483745 1.727324 1.546839 2.122769 2.549030 2.122346 1.278269 1.364976 1.745000 1.949943 2.434626 1.574586 2.235549 2.167166 2.113978 1.720737 1.269522 1.521273 1.406990 1.467929 1.426283 1.868623 1.610913 1.408066 1.392114 1.623231 1.485144 2.070625 1.644953 1.784317 2.155769 1.847223 2.505011 1.679065 1.590155 2.269179 1.886029 1.571297 1.859538 1.926441 1.672244 1.793791 1.766931 1.927000 2.032597 1.736873 1.347299 1.899170 2.159387 2.173494 2.104165 2.089777 2.457022 2.253161 2.563241 2.254499 3.140553 2.449226 3.363842 2.381017 2.290580 2.109963 2.366779 2.101090 2.191142 2.430627 2.562335 2.450396 2.467857 2.296977 2.337668 2.260750 2.059379 2.262001 2.324268 2.355403 2.209963 2.494109 2.714449 2.816505 2.514432 2.781159 2.925970 2.912851 2.814681 2.818406 2.851130 2.938087 3.036259 2.991171 3.002493 2.835602 2.769622 2.612182 2.643537 3.171497 2.679011 3.134245 3.491149 3.889421 3.052795 2.927826 4.855174 4.955112 5.326107 5.363579 5.501343 3.347496 57.408094 57.403010 57.401257 57.410509 57.407772 57.405061 57.390930 57.398283 57.395291 57.400463 57.384475 57.382334 80.066683 80.066760 105.851870 105.851126 105.840300 105.839573 105.837945 9.461130256367D+02 PT3989.900S Fri Dec 1 13:05:44 2017 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 Br O O O O O N N C C C C C C C C C C C C H H H H H H H 0.051523 -0.233936 -0.177225 -0.139945 -0.180291 -0.172404 0.028848 0.033527 0.218693 0.221049 0.405039 -0.499901 -0.264357 -0.383454 0.362866 -0.358843 -0.365077 -0.141830 -0.135155 -0.256948 0.333129 0.286203 0.291265 0.279510 0.276457 0.260410 0.260848 0.00000 -14.23131 -14.22949 -10.04420 -10.01332 -10.01102 -10.00310 -9.99517 -9.97624 -9.97431 -9.96868 -9.95877 -9.95812 -9.95683 -9.95519 -1.12901 -1.12747 -1.04540 -0.97301 -0.97245 -0.86000 -0.83585 -0.79183 -0.77751 -0.76140 -0.72967 -0.71406 -0.68199 -0.66642 -0.61736 -0.60634 -0.58617 -0.55441 -0.54485 -0.51331 -0.50767 -0.48994 -0.48806 -0.48152 -0.47490 -0.46939 -0.45752 -0.45154 -0.44892 -0.44259 -0.42737 -0.42351 -0.41076 -0.39865 -0.38494 -0.37012 -0.36661 -0.35416 -0.34422 -0.30371 -0.29887 -0.28387 -0.28371 -0.27783 -0.27640 -0.27531 -0.27015 -0.26614 -0.25567 -0.25267 -0.24140 -0.15661 -0.15346 -0.09473 -0.08420 -0.08196 -0.06997 -0.06610 0.00275 0.02828 0.03035 0.03470 0.04165 0.04711 0.05499 0.06078 0.07878 0.09241 0.10921 0.11453 0.11586 0.12070 0.13155 0.13481 0.13886 0.14448 0.16554 0.17511 0.18226 0.18593 0.19121 0.20489 0.21570 0.22144 0.24112 0.26105 0.26344 0.26604 0.27190 0.27588 0.28538 0.29269 0.29773 0.30742 0.31338 0.32379 0.32756 0.32917 0.33495 0.34078 0.34532 0.34705 0.35179 0.35398 0.36382 0.37068 0.37548 0.38099 0.38677 0.39078 0.40792 0.41449 0.42105 0.43027 0.43843 0.44789 0.47526 0.47889 0.48616 0.49281 0.51032 0.51361 0.51902 0.53511 0.54108 0.55129 0.56468 0.57107 0.58069 0.59080 0.60197 0.61539 0.61718 0.62816 0.65645 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0.00431 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21517 0.78618 1.01656 1.26984 1.36983 0.24537 0.46889 0.53373 0.01074 0.01674 0.02449 1.13227 0.85936 0.94286 0.91041 0.96327 1.19476 1.29023 0.14790 0.35534 0.45137 1.13278 0.85880 0.99348 0.93212 1.00296 1.27024 1.00619 0.28171 0.39360 0.31651 1.13280 0.85877 0.99654 0.92884 0.98757 1.27341 1.01481 0.26508 0.38538 0.31982 1.13277 0.85881 0.99231 0.92965 1.37193 0.87138 1.04057 0.45061 0.18254 0.37005 1.13277 0.85880 0.99301 0.93036 1.06941 1.17719 1.03643 0.28568 0.34457 0.36541 1.15965 0.83050 0.89272 0.64988 0.95686 0.99331 0.96086 0.14756 0.17883 0.21922 1.15966 0.83047 0.89432 0.64349 0.99238 0.95381 0.96510 0.15661 0.07243 0.31065 1.17446 0.81390 0.77989 0.30966 0.79634 0.93286 0.79923 -0.06488 0.06207 0.17797 1.17431 0.81389 0.75720 0.40378 0.93849 0.77906 0.87339 -0.18491 -0.06598 0.22159 1.17435 0.81400 0.76500 0.36512 0.80802 0.92028 0.85973 -0.11264 -0.24796 0.22367 1.17436 0.81395 0.75667 0.60364 0.95359 0.93507 0.73104 0.17042 0.15092 0.18581 1.17431 0.81409 0.75046 0.53512 0.95019 0.89881 0.79108 0.09508 0.01425 0.25133 1.17440 0.81400 0.75791 0.57932 0.90714 0.97255 0.72709 0.10004 0.14795 0.19886 1.17443 0.81401 0.77232 0.33443 0.77613 0.82162 0.93861 -0.02142 0.12265 -0.07553 1.17436 0.81409 0.75314 0.52932 0.91075 0.81913 0.89605 0.12558 0.18281 0.14002 1.17437 0.81409 0.75494 0.55185 0.88550 0.82741 0.90748 0.04865 0.20865 0.18209 1.17440 0.81409 0.75669 0.52386 0.87765 0.82163 0.91142 -0.05118 0.19238 0.12418 1.17440 0.81410 0.75768 0.52000 0.90885 0.80363 0.89791 0.07428 0.11407 0.07506 1.17453 0.81403 0.74808 0.67454 0.78539 0.81945 0.91917 0.02929 0.18577 0.08795 0.49666 0.16959 0.50873 0.20448 0.50422 0.19932 0.51040 0.21485 0.50835 0.21487 0.51062 0.22825 0.51055 0.22758 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 Br O O O O O N N C C C C C C C C C C C C H H H H H H H 0.042459 -0.247768 -0.188398 -0.163003 -0.200617 -0.193647 0.010600 0.021087 0.218504 0.289172 0.430428 -0.475477 -0.274725 -0.379281 0.342741 -0.345244 -0.355032 -0.145129 -0.139981 -0.238217 0.333749 0.286794 0.296452 0.274752 0.276785 0.261133 0.261863 0.00000 2.01509547e+00 1.19312714e+00 -1.62574097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1219 3.0326 -0.4132 5.9667 -149.1126 -142.4961 -116.0103 4.3985 -0.8982 3.2227 -13.2396 -6.6231 19.8627 4.3985 -0.8982 3.2227 -26.4278 -4.5541 10.6076 -21.5253 -67.4973 -21.7701 -41.7094 -14.2212 4.1119 2.3373 -10379.8444 -2355.1077 -367.2068 -277.5797 -228.2356 -552.3820 -53.8111 -140.3729 -39.7374 -2101.1109 -1545.4722 -411.2208 50.7689 -10.3655 -181.7531 0 -959.1362191 4.955E-9 4.382E-5 -9.8433033,-4.9241033,14.7674066,3.2702066,-0.6677992,2.3959998 C01 [X(C12H7Br1N2O5)] 2.0150955 1.1931271 -0.1625741 @ 0.000004883 -0.000001773 -0.000002415 0.000047456 0.000012626 0.000120179 0.000097332 0.000100726 -0.000061081 -0.000037943 -0.000028967 0.000008412 0.000010921 -0.000008099 -0.000005043 -0.000077111 -0.000073312 0.000006257 -0.000108650 -0.000071360 0.000026124 0.000134339 0.000059305 -0.000002979 -0.000037383 0.000035244 -0.000131541 0.000070645 0.000036301 0.000044958 -0.000066438 0.000079720 0.000001078 -0.000002325 -0.000081145 -0.000003390 0.000043842 -0.000029483 0.000044731 -0.000028991 -0.000023229 -0.000005353 -0.000068525 -0.000014726 -0.000023776 0.000016431 -0.000012306 -0.000013502 0.000025385 0.000028320 -0.000002913 0.000022092 0.000008667 0.000003054 -0.000001732 -0.000011396 -0.000014396 -0.000033469 -0.000010522 0.000005486 -0.000003470 -0.000001675 0.000010261 -0.000005725 0.000014377 -0.000000198 0.000011337 0.000003981 -0.000003747 -0.000002244 0.000003522 0.000002746 -0.000004530 -0.000008549 -0.000001541 -0.000004480 -0.000001318 -0.000001529 -0.000001650 -0.000004931 0.000000117 332.04279999999983 AuxInfo=1/0/N:18,19,14,16,17,13,12,20,11,15,10,9,1,8,7,5,6,3,4,2/E:(1,2)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:27BrOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s4;s5s6;s2;s7s9;s8;s10s11;s9;s11s13;s2;s15;s15;s16;s17;s1s18s19;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000221811 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H7BrN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.04279999999983 0 1 AuxInfo=1/0/N:18,19,14,16,17,13,12,20,11,15,10,9,1,8,7,5,6,3,4,2/E:(1,2)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:27BrOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s4;s5s6;s2;s7s9;s8;s10s11;s9;s11s13;s2;s15;s15;s16;s17;s1s18s19;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14527.inp" -scrdir="/scratch/" chk=000221811-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 000221811 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 79 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000148 0.000048 0.079867 0.032657 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.277075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1389.2116578245 215 503 215 70 70 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 27 27 27 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 0 332.04279999999983 AuxInfo=1/0/N:18,19,14,16,17,13,12,20,11,15,10,9,1,8,7,5,6,3,4,2/E:(1,2)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:27BrOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s4;s5s6;s2;s7s9;s8;s10s11;s9;s11s13;s2;s15;s15;s16;s17;s1s18s19;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.172355 0.000000 10.083430 4.061866 0.000000 8.612308 2.699173 2.284139 0.000000 10.690409 6.395943 6.323158 7.097862 0.000000 11.662793 6.381262 4.894659 6.189649 2.284458 0.000000 8.998346 2.875035 1.292978 1.285818 6.087575 5.048128 0.000000 10.592400 5.684168 5.090377 6.017766 1.291891 1.289967 4.948225 0.000000 7.053785 1.386065 3.630820 2.936591 5.028274 5.035881 2.550688 4.299230 0.000000 8.418574 2.415905 2.366940 2.384032 4.792126 4.173777 1.484696 3.771810 1.429214 0.000000 9.303207 4.204041 4.164535 4.746447 2.373080 2.375939 3.756507 1.480229 2.819003 2.419453 0.000000 9.448991 3.711239 2.777556 3.564984 3.640989 2.768945 2.462589 2.487338 2.467423 1.405652 1.405359 0.000000 6.902712 2.469315 4.782205 4.321008 4.174158 4.803859 3.831545 3.780199 1.421125 2.450848 2.428484 2.834034 0.000000 8.121443 3.739377 5.004590 5.065302 2.773154 3.652548 4.306482 2.498295 2.454156 2.822945 1.413688 2.460612 1.401663 0.000000 4.744365 1.432265 5.435348 4.032679 7.072536 7.428214 4.289864 6.569444 2.450917 3.733361 5.118512 4.907608 2.910742 4.307660 0.000000 4.242869 2.474115 6.034883 5.032091 7.180229 7.727440 5.057999 6.803757 3.131011 4.385597 5.437536 5.396328 3.253492 4.524654 1.410734 0.000000 4.243506 2.418806 6.394169 4.617941 8.043855 8.460243 5.168001 7.587451 3.513101 4.749825 6.150539 5.948888 3.902302 5.283920 1.407392 2.463767 0.000000 2.919901 3.751735 7.424579 6.307744 8.239699 8.999540 6.437085 8.003417 4.477397 5.779641 6.689282 6.763753 4.411622 5.638755 2.431943 1.412236 2.839126 0.000000 2.920681 3.716451 7.719855 5.982993 9.004094 9.637571 6.524462 8.681107 4.753758 6.061717 7.282300 7.213547 4.911500 6.266248 2.431172 2.840431 1.412920 2.463288 0.000000 1.957746 4.215103 8.151524 6.693992 9.074740 9.860763 7.049220 8.847866 5.123933 6.475204 7.497565 7.545645 5.103301 6.400555 2.786626 2.437376 2.436569 1.412189 1.411441 0.000000 10.469912 4.587550 2.482856 3.840962 3.989105 2.448948 2.656200 2.708185 3.458281 2.173518 2.178326 1.093105 3.927041 3.451793 5.865919 6.366086 6.892430 7.754793 8.193501 8.552172 0.000000 5.987613 2.721754 5.743309 5.023249 4.832670 5.773619 4.719645 4.661507 2.175342 3.441402 3.422513 3.927103 1.093076 2.165755 2.592448 2.776492 3.422988 3.687083 4.197625 4.288837 5.020105 0.000000 8.300234 4.644480 6.066027 6.139953 2.428973 3.975977 5.398400 2.695979 3.452908 3.915519 2.169540 3.439859 2.181342 1.093009 4.986933 5.053280 5.878222 5.987426 6.700313 6.730874 4.340113 2.518220 0.000000 5.099144 2.723975 5.625817 5.044164 6.686812 7.166303 4.819925 6.288620 3.030695 4.094459 4.993225 4.961474 3.124679 4.203977 2.183438 1.094441 3.453336 2.179449 3.934580 3.433115 5.879949 2.882908 4.752115 0.000000 5.109063 2.618510 6.272493 4.273427 8.224606 8.484834 5.005740 7.693135 3.679129 4.740309 6.268528 5.955554 4.221162 5.534694 2.168931 3.446033 1.093328 3.932116 2.188422 3.437161 6.830139 3.908110 6.189170 4.344498 0.000000 3.023326 4.644019 8.058933 7.155916 8.580657 9.439314 7.172479 8.427973 5.232263 6.476804 7.200615 7.358290 5.048568 6.141752 3.426725 2.176776 3.932374 1.093323 3.452593 2.182061 8.331415 4.325268 6.388019 2.512082 5.025305 0.000000 3.025246 4.593289 8.535570 6.645310 9.841814 10.491380 7.310769 9.537525 5.645410 6.916615 8.151961 8.076611 5.804832 7.133280 3.425408 3.933576 2.177754 3.452742 1.093182 2.181468 9.041894 5.078589 7.532690 5.027657 2.527221 4.354231 0.000000 C12H7BrN2O5 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 0 332.04279999999983 AuxInfo=1/0/N:18,19,14,16,17,13,12,20,11,15,10,9,1,8,7,5,6,3,4,2/E:(1,2)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:27BrOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3s4;s5s6;s2;s7s9;s8;s10s11;s9;s11s13;s2;s15;s15;s16;s17;s1s18s19;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5439909 0.0947823 0.0833062 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= 8911 NPrTT= 46482 LenC2= 7718 LenP2D= 25299. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 3.76D-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= 208 208 208 208 208 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -958.593926605657 -958.775689648028 -0.181763042371 -959.069082342199 -0.293392694171 -958.555021958938 0.514060383261 -959.064907834460 -0.509885875522 -958.835349436851 0.229558397608 -959.121803442227 -0.286454005376 -959.133550913785 -0.011747471558 -959.136112778618 -0.002561864832 -959.136159704621 -0.000046926003 -959.136204719035 -0.000045014414 -959.136206049184 -0.000001330149 -959.136206102571 -0.000000053387 -959.136206113608 -0.000000011037 -959.136206115767 -0.000000002159 -959.136206116095 -0.000000000327 -959.136206116154 -0.000000000059 -959.136206116159 -0.000000000005 -959.136206116 18 9.461129902308e+02 -5.014332686878e+03 1.719871832706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=274794757. IVT= 160207 IEndB= 160207 NGot= 939524096 MDV= 669768080 LenX= 669768080 LenY= 669721414 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523607 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=274642974. 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 1.21D-14 1.19D-09 XBig12= 8.96D+02 1.45D+01. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.21D-14 1.19D-09 XBig12= 1.11D+03 9.93D+00. 81 vectors produced by pass 2 Test12= 1.21D-14 1.19D-09 XBig12= 3.96D+00 4.19D-01. 81 vectors produced by pass 3 Test12= 1.21D-14 1.19D-09 XBig12= 7.75D-03 1.10D-02. 76 vectors produced by pass 4 Test12= 1.21D-14 1.19D-09 XBig12= 1.94D-06 1.17D-04. 24 vectors produced by pass 5 Test12= 1.21D-14 1.19D-09 XBig12= 1.57D-10 1.48D-06. 3 vectors produced by pass 6 Test12= 1.21D-14 1.19D-09 XBig12= 2.56D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 428 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.643 -2.645 174.972 16.052 -8.376 104.110 604.472 7.705 413.073 79.251 -26.172 222.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1918.100S Fri Dec 1 13:13:52 2017 -18.85925 -18.81944 -18.81754 -18.81740 -18.81731 -14.23131 -14.22949 -10.04420 -10.01332 -10.01102 -10.00310 -9.99517 -9.97624 -9.97431 -9.96869 -9.95877 -9.95812 -9.95682 -9.95518 -1.12901 -1.12747 -1.04540 -0.97301 -0.97245 -0.86000 -0.83585 -0.79183 -0.77752 -0.76140 -0.72967 -0.71407 -0.68199 -0.66643 -0.61736 -0.60634 -0.58617 -0.55441 -0.54485 -0.51331 -0.50767 -0.48994 -0.48806 -0.48153 -0.47491 -0.46939 -0.45752 -0.45154 -0.44892 -0.44259 -0.42737 -0.42351 -0.41076 -0.39865 -0.38494 -0.37012 -0.36661 -0.35416 -0.34422 -0.30372 -0.29887 -0.28387 -0.28371 -0.27784 -0.27639 -0.27531 -0.27015 -0.26614 -0.25568 -0.25267 -0.24140 -0.15660 -0.15346 -0.09473 -0.08421 -0.08196 -0.06998 -0.06610 0.00275 0.02826 0.03034 0.03468 0.04166 0.04711 0.05498 0.06078 0.07878 0.09241 0.10920 0.11453 0.11585 0.12070 0.13156 0.13481 0.13887 0.14448 0.16553 0.17512 0.18227 0.18594 0.19121 0.20487 0.21570 0.22141 0.24110 0.26106 0.26344 0.26605 0.27188 0.27598 0.28539 0.29273 0.29773 0.30747 0.31337 0.32380 0.32754 0.32915 0.33496 0.34079 0.34527 0.34704 0.35177 0.35397 0.36383 0.37069 0.37551 0.38102 0.38679 0.39078 0.40792 0.41448 0.42106 0.43024 0.43846 0.44788 0.47528 0.47888 0.48616 0.49281 0.51032 0.51360 0.51901 0.53511 0.54109 0.55129 0.56469 0.57107 0.58071 0.59081 0.60199 0.61539 0.61722 0.62818 0.65645 0.66062 0.66645 0.68108 0.70659 0.71204 0.72262 0.72583 0.74519 0.75081 0.79022 0.81038 0.82505 0.86600 0.87907 0.88673 0.89147 0.91152 0.91307 0.92869 0.94390 0.96097 0.98299 1.01027 1.03708 1.05755 1.08740 1.13766 1.14615 1.18637 1.21567 1.25776 1.29422 1.33093 1.37030 1.40429 1.41114 1.52851 1.55159 1.69544 1.74149 1.77955 7.41566 22.19074 22.25308 22.45629 22.49148 22.52546 22.53090 22.57520 22.59874 22.62938 22.65751 22.71591 22.72351 31.30557 31.33483 41.43039 41.43467 41.51593 41.53298 41.54373 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 Br O O O O O N N C C C C C C C C C C C C H H H H H H H 0.042480 -0.247773 -0.188391 -0.162991 -0.200600 -0.193658 0.010549 0.021087 0.218440 0.289151 0.430294 -0.475286 -0.274703 -0.379181 0.342590 -0.345158 -0.355072 -0.145084 -0.139982 -0.238293 0.333669 0.286818 0.296443 0.274793 0.276843 0.261130 0.261885 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O O O O N N C C C C C C C C C C C C 0.042480 -0.247773 -0.188391 -0.162991 -0.200600 -0.193658 0.010549 0.021087 0.218440 0.289151 0.430294 -0.141618 0.012115 -0.082737 0.342590 -0.070365 -0.078228 0.116046 0.121902 -0.238293 0.00000 -2.18638605e+00 -8.02863763e-01 -2.93659899e-01 3.18643366e+02 -2.64527022e+00 1.74971832e+02 1.60522670e+01 -8.37555482e+00 1.04110209e+02 -0.0007 -0.0003 0.0002 0.6610 2.5832 5.9791 20.0073 29.0147 38.1237 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 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 19.7741 28.9991 38.1216 42.0103 57.0900 94.6587 113.2560 131.7639 153.4285 171.5911 204.5100 265.8214 288.6525 301.1922 325.5537 353.1175 369.3192 403.6080 411.1498 437.6616 489.8703 500.1231 516.0518 566.4082 614.5248 623.0816 634.4225 652.4268 678.1600 704.6242 711.8099 737.5052 748.6293 757.7054 820.5940 830.6866 836.4183 848.7671 887.6785 952.6058 954.1395 966.5978 991.5092 993.9872 1054.1364 1056.2303 1103.7282 1113.3161 1145.9044 1151.6086 1181.6766 1202.7081 1216.6293 1241.6080 1257.3537 1286.2008 1358.9726 1365.0291 1375.3128 1390.2365 1401.7743 1428.4347 1459.2335 1467.6533 1581.3255 1584.3835 1593.9439 1609.7981 3156.4806 3167.3987 3170.1672 3178.2044 3185.6143 3188.0975 3189.8484 7.0664 9.3075 5.7282 15.2487 15.1592 7.8488 8.8270 16.3586 5.7365 12.4643 8.3437 8.7660 8.0849 8.1328 12.2111 8.5746 7.2739 5.3788 2.9718 4.7442 5.2638 3.5215 5.3645 6.6931 6.8045 7.4099 7.2588 8.0578 7.7851 4.3399 6.3278 5.9986 5.6189 9.9445 1.3512 3.7348 1.6789 1.4924 7.7008 1.3299 1.4648 1.3597 1.3427 4.7733 2.4560 2.3495 1.3325 4.2472 1.4668 2.1120 1.3374 10.3792 8.3062 3.4291 1.6898 1.2415 6.2159 7.1949 11.8279 3.5754 8.9078 6.4851 2.3483 2.7444 6.6552 8.6019 7.9976 7.1875 1.0897 1.0894 1.0890 1.0969 1.0981 1.0932 1.0960 0.0016 0.0046 0.0049 0.0159 0.0291 0.0414 0.0667 0.1673 0.0796 0.2162 0.2056 0.3649 0.3969 0.4347 0.7625 0.6299 0.5845 0.5162 0.2960 0.5354 0.7442 0.5189 0.8417 1.2651 1.5140 1.6949 1.7214 2.0208 2.1095 1.2695 1.8890 1.9223 1.8554 3.3638 0.5361 1.5184 0.6920 0.6334 3.5752 0.7110 0.7857 0.7485 0.7777 2.7787 1.6079 1.5443 0.9564 3.1016 1.1348 1.6503 1.1003 8.8458 7.2438 3.1145 1.5740 1.2101 6.7636 7.8988 13.1814 4.0715 10.3129 7.7963 2.9462 3.4830 9.8052 12.7223 11.9717 10.9741 6.3966 6.4391 6.4482 6.5279 6.5655 6.5463 6.5706 1.1747 0.9812 0.2566 0.6762 0.1978 2.7380 0.4949 1.3771 1.3512 3.5701 1.7067 0.7937 0.6236 1.7854 3.4333 1.7211 2.2184 2.9286 0.0552 4.0500 8.7882 28.0756 1.8548 4.1993 0.6309 20.4371 6.6593 11.4180 20.2663 4.2528 9.5601 6.8114 7.5082 25.7136 8.5030 9.7054 60.1031 22.7997 36.5822 0.7923 26.4174 0.3088 0.9760 125.0018 75.7463 23.9130 9.8917 8.8864 2.8335 132.5427 57.2419 325.1630 387.6191 346.7550 11.1241 0.1773 59.2098 33.1135 71.9096 6.6068 43.6806 24.5724 364.6538 36.7361 16.7114 24.9507 28.4839 182.3672 4.0802 1.9928 0.4861 1.1480 0.1505 14.3000 9.0485 35 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.02 0.06 0.09 0.00 -0.07 -0.20 -0.14 -0.02 0.13 -0.02 -0.03 -0.03 0.10 0.03 0.04 0.03 0.05 0.19 -0.06 -0.03 0.03 0.06 0.03 0.08 0.02 -0.05 -0.13 -0.01 -0.02 -0.02 0.04 0.00 0.01 0.00 0.00 0.05 0.06 -0.05 -0.16 0.08 -0.02 -0.10 0.00 -0.06 -0.14 0.08 -0.19 -0.20 -0.08 0.09 -0.03 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