Gaussian 09 GINC-KIMIK2033 CBGUSER 000066293 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 117.93209999999999 0 1 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/rA:10BrNCCHHHHHH/rB:s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29202.inp" -scrdir="/scratch/" chk=000066293.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000066293 1 2 3 4 5 6 7 8 9 10 79 14 12 12 1 1 1 1 1 1 78.9183361 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 1.864 1.4607 1.4607 1.0963 1.0959 1.0961 1.0959 1.0963 1.096 estimate D2E/DX2|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 1 1 3 2 2 2 5 5 6 2 2 2 8 8 9 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 4 5 6 7 6 7 7 8 9 10 9 10 10 112.1171 112.1215 110.5507 112.2456 110.6045 110.768 108.2528 108.3168 106.4372 110.6094 112.252 110.7721 108.2424 106.4333 108.3148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 4 1 1 1 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 5 6 7 8 9 10 8 9 10 -63.2643 175.7181 57.9506 62.6425 -58.3751 -176.1426 -175.7256 63.2623 -57.9573 58.37 -62.6421 176.1383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 100 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 10 10 10 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= 630 NPrTT= 2937 LenC2= 631 LenP2D= 2539. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 53 RedAO= T EigKep= 9.26D-03 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00792 0.00889 0.03371 0.06982 0.07083 0.07929 0.08002 0.13880 0.14616 0.16000 0.16000 0.16000 0.16425 0.16491 0.19881 0.22866 0.31605 0.34092 0.34122 0.34133 0.34139 0.34421 0.36877 0.38051 RFO step: Lambda=-1.37305197D-06. 1 2 3 0.00161415 0.00000144 0.00000000 0.00000165 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.87440 2.81788 2.81788 2.10157 2.09407 2.07984 2.09407 2.10157 2.07983 1.87009 1.87009 1.95089 2.00352 1.84961 1.90745 1.89683 1.90939 1.89364 1.84960 2.00352 1.90745 1.89683 1.89364 1.90939 -1.11430 3.07541 1.03804 0.92949 -1.16399 3.08183 -3.07541 1.11429 -1.03805 1.16398 -0.92950 -3.08184 -0.00037 0.00040 0.00040 -0.00003 -0.00002 0.00002 -0.00002 -0.00003 0.00002 0.00010 0.00010 -0.00030 -0.00010 -0.00004 0.00001 0.00010 0.00005 -0.00003 -0.00004 -0.00010 0.00001 0.00010 -0.00003 0.00005 0.00000 -0.00005 0.00000 0.00001 -0.00003 0.00002 0.00005 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00084 0.00059 0.00059 -0.00044 -0.00023 -0.00012 -0.00023 -0.00044 -0.00012 -0.00025 -0.00025 -0.00122 -0.00053 0.00014 0.00019 0.00010 0.00039 -0.00030 0.00014 -0.00053 0.00019 0.00010 -0.00030 0.00039 -0.00057 -0.00047 -0.00029 -0.00171 -0.00161 -0.00143 0.00047 0.00057 0.00029 0.00161 0.00171 0.00143 -0.00307 0.00077 0.00077 0.00011 0.00005 0.00012 0.00005 0.00011 0.00012 0.00096 0.00096 -0.00045 -0.00041 -0.00015 -0.00005 0.00082 0.00009 -0.00031 -0.00015 -0.00040 -0.00005 0.00082 -0.00031 0.00009 -0.00086 -0.00155 -0.00108 0.00064 -0.00004 0.00042 0.00154 0.00086 0.00108 0.00004 -0.00064 -0.00042 -0.00222 0.00136 0.00136 -0.00033 -0.00018 0.00000 -0.00018 -0.00033 0.00000 0.00071 0.00071 -0.00168 -0.00094 -0.00001 0.00013 0.00093 0.00048 -0.00061 -0.00001 -0.00094 0.00014 0.00092 -0.00061 0.00048 -0.00143 -0.00202 -0.00137 -0.00107 -0.00166 -0.00100 0.00202 0.00143 0.00136 0.00166 0.00107 0.00100 3.87217 2.81924 2.81924 2.10124 2.09389 2.07984 2.09389 2.10124 2.07984 1.87080 1.87080 1.94921 2.00258 1.84959 1.90759 1.89775 1.90988 1.89303 1.84959 2.00258 1.90759 1.89775 1.89303 1.90988 -1.11573 3.07339 1.03668 0.92843 -1.16565 3.08083 -3.07339 1.11572 -1.03669 1.16564 -0.92843 -3.08083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000400 0.000132 0.004212 0.001614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.640584e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 2.0502 1.4912 1.4912 1.1121 1.1081 1.1006 1.1081 1.1121 1.1006 -DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-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 1 1 3 2 2 2 5 5 6 2 2 2 8 8 9 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 4 5 6 7 6 7 7 8 9 10 9 10 10 107.1481 107.1484 111.7775 114.7933 105.9747 109.2889 108.6801 109.4001 108.4977 105.9745 114.7933 109.2889 108.6804 108.4977 109.4002 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 1 1 1 4 4 4 1 1 1 3 3 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 6 7 5 6 7 8 9 10 8 9 -63.8445 176.2079 59.4754 53.2561 -66.6916 176.5759 -176.2083 63.8439 -59.4759 66.6914 -53.2564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 117.93209999999999 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/rA:10BrNCCHHHHHH/rB:s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; 0.000000 1.864001 0.000000 2.767385 1.460709 0.000000 2.767445 1.460696 2.401100 0.000000 3.013105 2.132627 1.096320 2.707355 0.000000 3.749684 2.112172 1.095875 2.648971 1.776362 0.000000 2.943207 2.114345 1.096072 3.361212 1.777239 1.755587 0.000000 3.749822 2.112268 2.649026 1.095935 3.055719 2.422300 3.642525 0.000000 3.013261 2.132698 2.707444 1.096327 2.552200 3.055761 3.727013 1.776300 0.000000 2.943395 2.114347 3.361200 1.096023 3.726905 3.642405 4.204900 1.755551 1.777181 0.000000 9.1396568 3.1000354 2.4389760 -0.65641 -0.55942 -0.44136 -0.42261 -0.41656 -0.36246 -0.34512 -0.33506 -0.27327 -0.25452 -0.17499 -0.07363 0.04266 0.04516 0.05185 0.08955 0.11241 0.13520 0.15802 0.17652 0.18921 0.18986 0.22134 0.24190 0.25501 0.28362 0.32871 0.34911 0.36898 0.41497 0.45758 0.46058 0.53549 0.62355 0.68668 0.76945 0.92921 0.93134 1.01992 1.06605 1.07062 1.10985 1.21683 1.30257 6.25507 22.51406 22.57730 31.43235 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 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 -14.03564 -9.92287 -9.92285 -0.87570 -0.72286 -0.65641 -0.55942 -0.44136 -0.42261 -0.41656 -0.36246 -0.34512 -0.33506 -0.27327 -0.25452 -0.17499 -0.07363 0.04266 0.04516 0.05185 0.08955 0.11241 0.13520 0.15802 0.17652 0.18921 0.18986 0.22134 0.24190 0.25501 0.28362 0.32871 0.34911 0.36898 0.41497 0.45758 0.46058 0.53549 0.62355 0.68668 0.76945 0.92921 0.93134 1.01992 1.06605 1.07062 1.10985 1.21683 1.30257 6.25507 22.51406 22.57730 31.43235 0.00024 -0.00002 -0.00034 0.24047 0.52158 0.00002 -0.19074 -0.15225 0.00003 0.00751 -0.00002 0.04547 -0.00001 -0.00316 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-0.33541 0.18652 -0.21481 -0.44714 -0.94122 -0.73313 1.51164 -1.11593 -0.61980 -0.92148 1.59881 -0.04607 0.19301 -0.78001 -0.10651 -0.16623 0.02206 -0.00015 0.00013 -0.00044 0.02624 -0.02842 -0.09631 -0.08784 0.10740 0.00117 -0.10784 0.02661 0.11273 0.21254 0.02376 -0.01908 0.05373 -0.01943 -0.00583 -0.02092 -0.01247 -0.00159 -0.03367 -0.07928 -0.10541 -0.01500 -0.00627 -0.01634 -0.09413 -0.03917 0.01784 -0.04762 -0.10756 -0.03896 0.10770 -0.02012 -0.00667 -0.03098 0.07680 -0.10435 -0.04329 -0.10637 0.43346 -0.13791 0.21401 -0.63023 -0.90547 0.08485 -0.88543 0.12735 0.06138 0.02172 0.00939 0.00888 -0.00045 -0.00145 0.00324 -0.00288 0.00362 -0.00462 -0.02932 0.04744 -0.00135 -0.05523 0.02276 0.06461 0.15923 0.00781 -0.00141 0.07466 -0.04469 0.14233 -0.10460 -0.12239 -0.31419 -0.12863 -1.31443 -0.85312 -0.21179 0.07850 -0.20140 -1.53706 -0.07785 -0.09374 -0.50174 -1.54223 -1.41972 0.16938 -0.23384 0.06531 -0.09815 0.18133 0.39357 0.29956 -1.11715 -0.87679 0.94778 -0.16138 1.45261 1.47730 -0.17310 1.54456 0.43340 0.22028 -0.13983 -0.07845 0.03688 -0.00018 -0.00024 -0.00048 0.02654 -0.04161 0.08655 -0.10667 -0.06593 0.12022 -0.06449 -0.14764 -0.15165 0.08655 0.05688 -0.05211 0.03749 0.05895 -0.00865 -0.01155 0.00470 -0.04867 -0.01341 0.03553 0.05865 -0.09874 0.10770 -0.03368 -0.01111 0.08764 0.01107 0.03434 -0.00613 0.07125 0.00224 -0.05027 -0.00496 0.01458 0.03229 0.03996 0.22780 -0.13597 0.40852 0.17680 0.77049 -0.51276 0.44356 0.82051 0.45707 0.22232 0.15888 0.02266 -0.01167 0.01101 -0.00019 0.00387 0.00244 -0.00723 -0.00595 0.01311 -0.03847 -0.03710 0.04669 -0.03641 -0.09089 -0.11384 0.05586 0.08282 -0.08174 0.05448 0.10852 -0.02964 -0.08111 0.01207 -0.76438 -0.43027 -0.55775 1.24785 -0.89032 1.56524 -0.80735 0.02884 0.67548 0.10233 0.26104 -0.19699 0.25943 0.31894 0.12473 -0.20153 0.33543 0.18665 0.21498 -0.44729 -0.94142 -0.72256 -1.51720 -1.11690 0.61626 -0.92385 -1.59736 0.04586 0.19301 -0.77986 -0.10652 0.16622 0.02206 -0.00018 -0.00025 -0.00055 0.02833 -0.03416 0.08627 -0.09604 0.06615 0.08639 0.13767 0.18425 -0.01429 0.04820 -0.08374 0.01088 -0.10364 -0.02492 -0.01557 0.00356 -0.00952 -0.01430 -0.02074 0.01872 0.03767 0.13249 0.04281 0.07791 -0.02886 -0.02066 -0.05873 -0.02827 0.01377 0.05576 -0.00859 -0.03007 -0.03078 0.01413 0.07572 0.07868 0.06822 -0.27105 0.60486 0.19013 -0.65980 -0.67550 0.25019 -0.70048 0.41963 0.37525 0.06186 0.02686 -0.01190 0.01429 -0.00046 0.00394 0.00277 0.00233 0.01085 -0.00552 -0.01855 0.04698 0.06053 0.08594 0.11708 -0.02411 0.02530 -0.07182 0.02045 -0.19541 -0.01473 -0.14586 -0.16356 -0.02112 -0.45586 -0.40140 -0.46939 0.53103 1.45578 0.85762 1.61787 -0.25828 -0.27912 -0.45637 -0.06731 -0.01715 0.09596 0.03913 -0.39507 -0.04023 -0.11604 0.52365 0.26491 0.44433 -0.40368 -1.18952 -1.48241 1.26883 0.86962 -0.62325 1.31622 0.13778 -0.18596 0.32449 -0.13175 0.16574 0.01686 -0.00015 -0.00017 -0.00043 0.02624 -0.02843 0.09633 -0.08785 0.10740 -0.00127 -0.10785 -0.02671 0.11265 -0.21257 0.02376 0.01907 0.05374 -0.01942 0.00585 -0.02091 -0.01247 -0.00157 0.03367 -0.07926 -0.10538 0.01495 0.00686 -0.01609 0.09416 -0.03918 0.01785 0.04760 0.10760 0.03900 0.10766 -0.02012 -0.00668 0.03098 0.07677 0.10436 -0.04330 -0.10638 0.43232 0.14089 0.21360 0.62745 -0.90747 -0.08467 0.88557 0.12758 0.06134 0.02173 -0.00940 0.00888 -0.00045 0.00179 0.00306 -0.00288 0.00362 0.00462 -0.02933 0.04743 0.00129 -0.05522 -0.02282 0.06454 -0.15923 0.00781 0.00140 0.07466 -0.04469 -0.14225 -0.10462 -0.12240 -0.31411 0.12856 -1.31420 -0.85290 0.21135 -0.07108 -0.20385 1.53768 -0.07795 -0.09384 0.50181 1.54252 1.42005 0.16873 -0.23392 0.06525 0.09811 0.18116 -0.39357 0.29955 -1.11725 -0.86967 -0.95380 -0.16052 -1.44814 1.48219 0.17271 -1.54502 0.43297 0.22040 -0.13985 0.07846 0.03687 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.21660 0.75943 0.87132 1.39229 1.36148 0.11821 0.54388 0.54059 0.02805 0.03111 0.02745 1.15965 0.83068 0.85217 0.82968 0.77423 0.92270 1.23386 0.16092 0.10458 0.47513 1.17426 0.81435 0.73822 0.67031 0.91318 0.84503 0.93734 0.19311 0.11907 0.19404 1.17426 0.81435 0.73822 0.67031 0.91309 0.84512 0.93734 0.19305 0.11915 0.19405 0.51609 0.26474 0.51317 0.24439 0.51432 0.23136 0.51314 0.24443 0.51608 0.26474 0.51434 0.23132 -1.9003 0.0003 1.1491 2.2208 -33.3322 -32.5969 -37.3321 0.0006 0.5389 -0.0003 1.0882 1.8235 -2.9117 0.0006 0.5389 -0.0003 -37.1325 0.0074 -3.0934 -15.2323 0.0011 -1.1801 -13.7080 0.0026 -3.6925 -0.0001 -341.3696 -186.6220 -66.8294 0.0076 8.4844 0.0167 0.0004 -3.3894 0.0009 -96.1941 -76.1890 -43.7472 -0.0022 -0.6906 0.0046 0 0 0 0 0 0 0 0 0 0 117.93209999999999 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/rA:10BrNCCHHHHHH/rB:s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; 0.000000 2.050242 0.000000 2.868769 1.491156 0.000000 2.868776 1.491157 2.469207 0.000000 3.110869 2.202531 1.112105 2.750977 0.000000 3.860195 2.088307 1.108133 2.721116 1.803926 0.000000 2.982890 2.125825 1.100601 3.415651 1.805887 1.792531 0.000000 3.860198 2.088305 2.721111 1.108132 3.109309 2.501412 3.715491 0.000000 3.110871 2.202531 2.750979 1.112104 2.564022 3.109317 3.757400 1.803928 0.000000 2.982902 2.125824 3.415650 1.100601 3.757399 3.715493 4.234294 1.792530 1.805886 0.000000 8.5929939 2.8213358 2.2513356 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= 53 53 53 53 53 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 630 NPrTT= 2937 LenC2= 631 LenP2D= 2529. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 53 RedAO= T EigKep= 1.01D-02 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 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= 53 53 53 53 53 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -147.609093476477 -147.627003224690 -0.017909748213 -147.689278775522 -0.062275550832 -147.695346330692 -0.006067555170 -147.698584837715 -0.003238507023 -147.698614060823 -0.000029223108 -147.698614984005 -0.000000923181 -147.698615031679 -0.000000047675 -147.698615033635 -0.000000001955 -147.698615033638 -0.000000000003 -147.698615033638 0.000000000000 -147.698615034 11 1.383860297042e+02 -5.644587328881e+02 1.653203614265e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1925735. IVT= 27633 IEndB= 27633 NGot= 939524096 MDV= 938471868 LenX= 938471868 LenY= 938468618 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= 1431 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.47642943e-01 1.33894332e-04 4.52108835e-01 1 2 3 4 5 6 7 8 9 10 35 7 6 6 1 1 1 1 1 1 0.045567328 -0.000013318 0.011687103 -0.047660441 0.000009346 -0.026847227 0.003985320 0.013869165 0.000013629 0.003922217 -0.013863776 0.000025775 -0.001826958 0.003305716 0.012940295 -0.004966822 -0.005174266 -0.003763021 0.003852097 0.002956148 -0.001609331 -0.004927311 0.005186567 -0.003762384 -0.001816313 -0.003295310 0.012939836 0.003870883 -0.002980271 -0.001624675 0.047660441 0.014338771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -147.708963854656 -147.709002404892 -0.000038550236 -147.708985720447 0.000016684445 -147.709011041439 -0.000025320992 -147.709011702900 -0.000000661460 -147.709011711310 -0.000000008410 -147.709011712046 -0.000000000736 -147.709011712075 -0.000000000030 -147.709011712075 0.000000000000 -147.709011712 9 1.381050055185e+02 -5.577393325101e+02 1.621537727836e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1925735. IVT= 27633 IEndB= 27633 NGot= 939524096 MDV= 938471868 LenX= 938471868 LenY= 938468618 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= 1431 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 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 -14.056895 -9.931776 -9.931760 -0.850305 -0.709368 -0.656922 -0.559491 -0.435820 -0.415802 -0.413352 -0.368546 -0.341799 -0.326717 -0.260132 -0.247344 -0.196162 -0.111237 0.043312 0.044631 0.052990 0.071557 0.105808 0.125128 0.150686 0.164117 0.174844 0.178987 0.213689 0.238808 0.255669 0.276675 0.318003 0.335158 0.340888 0.420714 0.465212 0.472052 0.533299 0.619103 0.665874 0.755478 0.905126 0.922147 1.003247 1.056841 1.063292 1.096771 1.189805 1.286610 6.000071 22.494402 22.565699 31.402678 22.051965 15.956386 15.958217 1.650072 0.716525 1.447123 1.502968 1.014351 1.306818 0.970104 1.020044 1.207275 1.119097 0.831684 0.741591 1.558283 1.626987 0.321913 0.415993 0.241976 1.285370 1.235924 1.158061 0.981413 1.074912 0.946278 1.255008 1.401185 1.170521 1.164861 1.338235 1.470468 1.884358 2.448904 1.100749 1.041450 1.023427 1.982017 2.215003 2.268911 2.281348 3.034736 3.090717 2.518838 2.494838 2.594353 2.537806 2.482373 3.880430 2.983596 57.384787 57.397741 80.069437 1.381050055185D+02 PT127.800S 2017-05-31T00:05:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br N C C H H H H H H 0.109592 -0.343594 -0.598914 -0.598952 0.219171 0.242441 0.254317 0.242428 0.219171 0.254340 0.00000 -0.65692 -0.55949 -0.43582 -0.41580 -0.41335 -0.36855 -0.34180 -0.32672 -0.26013 -0.24734 -0.19616 -0.11124 0.04331 0.04463 0.05299 0.07156 0.10581 0.12513 0.15069 0.16412 0.17484 0.17899 0.21369 0.23881 0.25567 0.27668 0.31800 0.33516 0.34089 0.42071 0.46521 0.47205 0.53330 0.61910 0.66587 0.75548 0.90513 0.92215 1.00325 1.05684 1.06329 1.09677 1.18981 1.28661 6.00007 22.49440 22.56570 31.40268 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 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-0.03043 0.04499 -0.00432 -0.06589 -0.02686 -0.15539 0.05845 0.00292 0.00491 0.06281 -0.04166 -0.15236 -0.16671 -0.16441 -0.24672 0.15015 -1.18766 -0.99551 -0.12358 -0.14402 -0.20196 -1.60697 0.01610 -0.06475 -0.63607 1.03084 1.52963 -0.10655 -0.18532 0.06196 0.12677 0.16177 -0.41981 0.15443 -1.05498 -0.88225 -0.91771 -0.10861 1.38627 1.47560 -0.01562 1.52730 0.46194 0.17496 -0.13653 0.07895 0.03519 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.21966 0.76315 0.89127 1.37580 1.33949 0.19944 0.56863 0.55483 0.02440 0.03304 0.02812 1.16011 0.83019 0.89077 0.87726 0.71499 0.90923 1.15732 0.22255 0.07174 0.42314 1.17431 0.81435 0.73965 0.68528 0.90840 0.83504 0.92901 0.19378 0.11393 0.20184 1.17431 0.81435 0.73965 0.68528 0.90833 0.83511 0.92901 0.19372 0.11398 0.20184 0.50801 0.26833 0.50719 0.25445 0.51097 0.22789 0.50719 0.25445 0.50801 0.26833 0.51097 0.22789 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br N C C H H H H H H 0.002169 -0.257301 -0.595588 -0.595587 0.223656 0.238358 0.261139 0.238358 0.223656 0.261139 0.00000 -9.85309752e-01 2.13630310e-04 5.06445893e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5044 0.0005 1.2873 2.8159 -34.2017 -32.3200 -37.3760 0.0005 0.4531 -0.0001 0.4309 2.3125 -2.7434 0.0005 0.4531 -0.0001 -42.1798 0.0132 -1.1742 -16.3579 0.0030 -0.6153 -14.9098 0.0042 -3.1301 -0.0006 -376.7952 -191.4653 -69.4078 0.0153 8.6939 0.0268 0.0012 -4.5890 0.0011 -103.4490 -81.9001 -44.8987 -0.0023 -1.2300 0.0083 0 -147.7090117 2.028E-9 2.31E-4 0.3203593,1.7193237,-2.039683,0.0003644,0.3368791,-0.0001086 C01 [X(C2H6Br1N1)] -0.9853098 0.0002136 0.5064459 @ -0.000338404 0.000000105 -0.000059114 0.000861551 -0.000000687 -0.000194176 -0.000346133 0.000315864 0.000322480 -0.000345241 -0.000315111 0.000321988 0.000023838 -0.000066745 -0.000035043 0.000060900 0.000011966 -0.000130463 -0.000000155 0.000016747 -0.000030325 0.000060447 -0.000012094 -0.000130302 0.000023517 0.000066684 -0.000034788 -0.000000320 -0.000016727 -0.000030257 117.93209999999999 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/rA:10BrNCCHHHHHH/rB:s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000066293 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H6BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 117.93209999999999 0 1 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/rA:10BrNCCHHHHHH/rB:s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8739.inp" -scrdir="/scratch/" chk=000066293-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066293 1 2 3 4 5 6 7 8 9 10 79 14 12 12 1 1 1 1 1 1 78.9183361 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 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 (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| 0.000931 0.000243 0.007937 0.002928 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.545085e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 109.7715401901 53 115 53 16 16 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 117.93209999999999 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/rA:10BrNCCHHHHHH/rB:s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; 0.000000 2.050243 0.000000 2.868769 1.491155 0.000000 2.868776 1.491156 2.469207 0.000000 3.110869 2.202531 1.112105 2.750977 0.000000 3.860195 2.088307 1.108133 2.721117 1.803926 0.000000 2.982890 2.125825 1.100601 3.415651 1.805887 1.792530 0.000000 3.860198 2.088304 2.721112 1.108132 3.109309 2.501412 3.715490 0.000000 3.110871 2.202531 2.750979 1.112105 2.564023 3.109318 3.757400 1.803928 0.000000 2.982902 2.125824 3.415651 1.100601 3.757399 3.715493 4.234294 1.792530 1.805886 0.000000 C2H6BrN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 117.93209999999999 AuxInfo=1/0/N:3,4,1,2/E:(1,2)/rA:10BrNCCHHHHHH/rB:s1;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;; 8.5929921 2.8213354 2.2513351 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= 630 NPrTT= 2937 LenC2= 631 LenP2D= 2529. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 53 RedAO= T EigKep= 1.01D-02 NBF= 53 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 53 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= 53 53 53 53 53 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -147.633869536261 -147.660970910580 -0.027101374319 -147.691237982960 -0.030267072380 -147.558858511979 0.132379470981 -147.691878124867 -0.133019612887 -147.708960293387 -0.017082168520 -147.708992742158 -0.000032448771 -147.708996143808 -0.000003401650 -147.708996577398 -0.000000433590 -147.708996579226 -0.000000001827 -147.708996579246 -0.000000000020 -147.708996579246 0.000000000000 -147.708996579 12 1.381049958029e+02 -5.577393045666e+02 1.621537719943e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1925823. IVT= 27721 IEndB= 27721 NGot= 402653184 MDV= 401600868 LenX= 401600868 LenY= 401597618 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= 1431 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 402653027 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1899496. 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= 1431 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 31 vectors produced by pass 0 Test12= 1.79D-15 3.03D-09 XBig12= 1.79D+02 8.24D+00. AX will form 31 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.79D-15 3.03D-09 XBig12= 4.88D+01 1.62D+00. 30 vectors produced by pass 2 Test12= 1.79D-15 3.03D-09 XBig12= 1.75D-01 1.05D-01. 30 vectors produced by pass 3 Test12= 1.79D-15 3.03D-09 XBig12= 3.50D-05 1.61D-03. 12 vectors produced by pass 4 Test12= 1.79D-15 3.03D-09 XBig12= 3.06D-09 1.15D-05. 2 vectors produced by pass 5 Test12= 1.79D-15 3.03D-09 XBig12= 4.05D-14 3.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 135 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 45.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.953 0.001 38.727 2.392 0.000 28.624 141.190 0.000 52.747 13.122 0.000 44.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT75.600S 2017-05-31T00:07:04.000+02:00 -14.05690 -9.93178 -9.93176 -0.85031 -0.70937 -0.65692 -0.55949 -0.43582 -0.41580 -0.41335 -0.36855 -0.34180 -0.32672 -0.26013 -0.24734 -0.19616 -0.11124 0.04331 0.04463 0.05299 0.07156 0.10581 0.12513 0.15069 0.16412 0.17484 0.17899 0.21369 0.23881 0.25567 0.27668 0.31800 0.33516 0.34089 0.42071 0.46523 0.47205 0.53330 0.61910 0.66588 0.75548 0.90513 0.92215 1.00325 1.05684 1.06329 1.09677 1.18980 1.28661 6.00008 22.49440 22.56570 31.40268 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br N C C H H H H H H 0.002167 -0.257305 -0.595582 -0.595582 0.223655 0.238358 0.261138 0.238358 0.223655 0.261138 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 Br N C C 0.002167 -0.257305 0.127569 0.127569 0.00000 -9.76062678e-01 2.22514501e-06 5.24078167e-01 6.89530798e+01 9.38714833e-04 3.87269216e+01 2.39208465e+00 -1.41989382e-04 2.86237178e+01 -24.1687 -10.5833 -7.4679 -0.0004 0.0001 0.0004 248.5314 253.6855 284.9961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 248.5237 253.6695 284.9817 301.3021 363.1506 471.6114 855.9518 965.1560 1067.7906 1123.2376 1157.3300 1176.9452 1401.1590 1418.4144 1430.7307 1445.8029 1462.6280 1480.2265 2927.1143 2932.8012 3024.4687 3030.2788 3107.8385 3111.1447 1.0759 1.4152 2.7527 1.9561 2.7131 3.3594 4.9123 1.7364 1.2216 1.4570 3.0934 1.5505 1.1317 1.1371 1.0502 1.0486 1.0506 1.0547 1.0417 1.0415 1.0944 1.0920 1.0967 1.0979 0.0392 0.0537 0.1317 0.1046 0.2108 0.4402 2.1205 0.9530 0.8207 1.0830 2.4412 1.2654 1.3091 1.3478 1.2666 1.2914 1.3242 1.3615 5.2586 5.2779 5.8980 5.9080 6.2411 6.2614 0.8624 3.8366 0.0017 7.0833 10.9493 12.9843 8.4545 2.6711 0.2998 37.9440 1.9430 21.5818 5.3761 0.7423 14.5102 15.4245 0.8645 21.2874 32.1741 99.0859 0.6181 49.9671 22.5794 10.2866 35 7 6 6 1 1 1 1 1 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.05 -0.01 0.02 -0.05 -0.01 -0.02 0.42 0.15 0.01 -0.07 -0.18 0.39 -0.19 -0.01 -0.27 0.07 -0.18 -0.39 -0.42 0.15 -0.01 0.19 -0.01 0.27 -0.04 0.00 0.01 0.03 0.00 -0.03 0.10 0.03 -0.02 0.10 -0.03 -0.02 0.46 0.21 -0.04 -0.01 -0.10 0.33 -0.09 0.00 -0.32 -0.01 0.10 0.33 0.46 -0.21 -0.04 -0.09 0.00 -0.32 0.00 0.06 0.00 0.00 -0.17 0.00 0.21 -0.08 0.01 -0.21 -0.08 -0.01 0.15 -0.15 0.01 0.24 0.22 -0.07 0.48 -0.18 0.12 -0.24 0.22 0.07 -0.15 -0.15 -0.01 -0.48 -0.18 -0.12 0.07 0.00 0.01 -0.06 0.00 0.02 -0.15 -0.02 -0.02 -0.15 0.02 -0.02 0.07 0.17 -0.04 -0.23 -0.29 0.21 -0.41 0.01 -0.29 -0.23 0.29 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0.14 0.00 0.18 0.00 0.00 0.00 0.00 0.31 0.00 -0.02 -0.18 -0.06 0.02 -0.18 0.06 0.23 0.05 -0.07 -0.05 0.38 0.07 0.26 -0.35 -0.11 0.05 0.38 -0.07 -0.23 0.05 0.07 -0.26 -0.35 0.11 0.00 0.00 0.00 0.10 0.00 -0.08 -0.08 -0.06 0.07 -0.08 0.06 0.07 0.07 0.35 0.04 -0.01 0.26 -0.09 0.26 -0.39 -0.22 -0.01 -0.26 -0.09 0.07 -0.35 0.04 0.26 0.39 -0.22 0.00 0.00 0.00 0.00 0.03 0.00 -0.04 0.06 0.01 0.04 0.06 -0.01 0.23 -0.24 0.01 0.02 -0.42 -0.15 0.36 -0.23 -0.07 -0.02 -0.42 0.15 -0.23 -0.24 -0.01 -0.36 -0.23 0.07 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.06 -0.01 0.04 0.06 -0.01 -0.17 0.24 -0.01 0.01 0.45 0.08 -0.38 0.22 0.06 0.01 -0.45 0.08 -0.17 -0.24 -0.01 -0.38 -0.22 0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 0.01 -0.01 -0.04 0.35 -0.14 0.01 0.14 0.19 -0.44 -0.28 0.08 -0.14 -0.14 0.19 0.44 -0.35 -0.14 -0.01 0.28 0.08 0.14 0.00 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 -0.03 0.02 0.00 -0.03 -0.39 0.18 -0.01 -0.14 -0.13 0.45 0.24 -0.08 0.11 -0.14 0.13 0.45 -0.39 -0.18 -0.01 0.24 0.08 0.11 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.03 0.02 -0.03 0.03 -0.02 -0.29 -0.39 0.03 -0.02 0.13 0.12 -0.08 -0.15 -0.45 0.02 0.13 -0.12 0.29 -0.39 -0.03 0.08 -0.15 0.45 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.03 -0.02 -0.02 0.03 -0.02 0.27 0.39 -0.04 0.02 -0.16 -0.10 0.09 0.14 0.46 0.02 0.16 -0.10 0.27 -0.39 -0.04 0.09 -0.14 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.01 -0.01 0.03 0.02 0.01 0.60 -0.30 0.00 -0.11 0.09 0.15 -0.09 0.30 0.00 0.11 -0.02 0.01 -0.60 -0.09 0.15 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 0.01 0.01 -0.03 0.02 0.02 0.61 -0.28 0.00 -0.10 0.09 0.16 -0.09 -0.28 0.00 -0.10 0.02 -0.02 0.61 0.09 -0.16 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.05 0.04 0.01 0.05 0.00 0.01 0.35 0.57 0.00 0.17 -0.08 -0.11 0.04 -0.57 0.00 -0.17 0.00 0.01 -0.35 0.08 -0.11 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.05 -0.04 -0.01 -0.05 0.00 0.01 0.33 0.58 0.00 0.18 -0.08 -0.12 0.04 0.58 0.00 0.18 0.00 -0.01 0.33 -0.08 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 0.04 -0.04 -0.02 -0.02 -0.01 -0.10 0.19 -0.01 0.07 0.31 0.53 -0.25 -0.19 -0.01 -0.07 0.02 -0.01 0.10 -0.31 0.53 0.25 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 -0.04 0.04 0.02 -0.02 -0.01 -0.10 0.20 -0.01 0.08 0.31 0.53 -0.25 0.20 0.01 0.08 -0.02 0.01 -0.10 0.31 -0.53 -0.25 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 35 7 6 6 1 1 1 1 1 1 78.91834 14.00307 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 122.96836 210.02477 639.67624 801.63154 0.99991 0.0 -0.01366 0.0 1.0 0.0 0.01366 0.0 0.99991 asymmetric 1 0.41240 0.13540 0.10805 8.59299 2.82134 2.25134 209599.2 357.57 364.97 410.02 433.51 522.49 678.54 1231.52 1388.64 1536.31 1616.09 1665.14 1693.36 2015.95 2040.78 2058.50 2080.19 2104.39 2129.71 4211.46 4219.64 4351.53 4359.89 4471.48 4476.24 0.079832 0.085319 0.086263 0.050484 -147.629164 -147.623678 -147.622734 -147.658513 53.538 18.279 75.303 0.000 0.000 0.000 0.889 2.981 40.334 0.889 2.981 26.179 51.761 12.317 8.789 1 0.662 1.765 1.741 2 0.665 1.757 1.705 3 0.683 1.702 1.504 4 0.693 1.671 1.410 5 0.737 1.548 1.109 6 0.829 1.313 0.733 0.601243e-23 -23.220950 -53.468213 0.315650e+14 13.499206 31.083070 0.954895e-36 -36.020044 -82.939217 1 0.785872e+00 -0.104648 -0.240961 2 0.768048e+00 -0.114612 -0.263903 3 0.672861e+00 -0.172075 -0.396217 4 0.630720e+00 -0.200164 -0.460894 5 0.503662e+00 -0.297861 -0.685850 6 0.357169e+00 -0.447126 -1.029545 0.501316e+01 0.700111 1.612066 1 0.143145e+01 0.155776 0.358686 2 0.141646e+01 0.151204 0.348160 3 0.133830e+01 0.126552 0.291398 4 0.130486e+01 0.115566 0.266099 5 0.120970e+01 0.082678 0.190373 6 0.111447e+01 0.047067 0.108376 0.100000e+01 0.000000 0.000000 0.535976e+08 7.729145 17.797015 0.117476e+06 5.069949 11.673989 000066293 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4809 0.0000 1.3321 2.8159 -30.4107 -32.3200 -37.5068 0.0000 -0.5104 0.0000 3.0018 1.0925 -4.0943 0.0000 -0.5104 0.0000 31.5278 0.0000 4.4947 8.1831 0.0000 1.0931 13.5969 0.0000 -1.4360 0.0000 -362.0198 -191.4651 -69.5495 -0.0001 10.6629 0.0000 0.0000 -2.8877 0.0000 -97.2126 -81.3674 -44.6885 0.0000 1.6261 0.0000 (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) 0 1-A -147.7089966 7.682E-9 2.431E-4 0.0798321 0.0853186 C01 [X(C2H6Br1N1)] -0.9853218 0.0002135 0.5064555 -0.703145 0.0001042 -0.0182659 0.0001127 -0.1634303 0.0000036 -0.2534789 0.0000478 -0.0955431 0.6636525 -0.0001764 0.1045492 -0.00024 -0.2170751 -0.00002 0.2889693 -0.0000573 -0.3111406 -0.0449349 0.0186397 -0.0179857 -0.1559516 0.1748267 0.0578757 -0.1406255 0.0228692 0.2680976 -0.0450254 -0.0185485 -0.0180032 0.1560374 0.1747736 -0.0578672 -0.1407914 -0.0228181 0.2681023 0.1036433 0.0300124 0.0070233 0.0457195 0.0111443 0.0152328 0.0948534 -0.1056627 -0.2197365 -0.1199604 0.0275721 -0.0686692 0.0459229 0.0717769 -0.0283896 -0.0264538 -0.0494468 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