Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 9-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 27 27 75 76 300 (5D, 7F) def2SVP 75 75 C1[X(C10H12BBrIN2)] C1[X(C10H12BBrIN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 365.73986999999994 0 2 AuxInfo=1/0/N:19,18,20,17,21,22;8,3,1,2,13,7,16,4,12/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;2.3,3.3,4.3,5.4/rA:27nC3C3C3NHHBrCHHHNB4HHIC3C3C3C3C3C2HHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;/rC:-.8574,-.174,.7012;-1.9536,.4284,.0483;-1.5729,1.7286,-.2401;-.3258,1.8705,.2282;.3034,2.6655,.1881;-2.1038,2.5387,-.7316;-3.5917,-.3615,-.3513;-.6818,-1.5629,1.1966;-1.591,-2.1477,1.0133;.1684,-2.0343,.6806;-.4577,-1.5641,2.2725;.1108,.7429,.7928;1.5794,.6408,1.3296;1.951,1.7785,1.5475;1.6025,-.1109,2.2772;2.8271,-.2357,-.3582;4.3559,-2.6031,-3.0555;4.9657,-3.0291,-4.2358;5.5773,-2.1016,-5.079;5.5782,-.7473,-4.7427;4.9681,-.3215,-3.5629;4.3572,-1.2494,-2.719;3.8742,-3.3345,-2.3905;4.9652,-4.0964,-4.5004;6.0586,-2.4374,-6.0091;6.0604,-.0163,-5.4078;4.9686,.7458,-3.2976; /usr/local/CompChem/Gaussian/g16/g16 Output=55_p_PhI.log chk=55_p_PhI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 14 1 1 79 12 1 1 1 14 11 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 3 0 1 1 1 2 3 1 1 5 0 0 0 0 0 0 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 /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. 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 1 1 2 2 3 3 4 4 8 8 8 12 13 13 13 16 17 17 17 18 18 19 19 20 20 21 21 2 8 12 3 7 4 6 5 12 9 10 11 13 14 15 16 22 18 22 23 19 24 20 25 21 26 22 27 1.411 1.485 1.3366 1.3851 1.862 1.3397 1.0862 1.0147 1.3345 1.0965 1.1007 1.0989 1.5669 1.2165 1.2098 2.2746 2.9904 1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.0997 1.3948 1.0997 1.3951 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 8 1 1 3 2 2 4 3 3 5 1 1 1 9 9 10 1 1 4 12 12 12 14 14 15 18 18 22 17 17 19 18 18 20 19 19 21 20 20 22 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 12 12 12 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 12 12 3 7 7 4 6 6 5 12 12 9 10 11 10 11 11 4 13 13 14 15 16 15 16 16 22 23 23 19 24 24 20 25 25 21 26 26 22 27 27 17 21 21 130.208 107.5571 122.2086 106.473 126.9876 126.5394 106.4123 131.2968 122.2897 130.2728 111.2802 118.4196 110.1824 109.6046 110.5959 109.4888 109.4036 107.5178 108.2762 131.1295 120.4366 106.6644 109.0713 106.5606 115.7816 109.0098 109.345 119.9985 119.9972 120.0043 120.0086 119.9808 120.0105 119.9942 120.0128 119.993 119.994 119.9811 120.0249 120.0047 120.0113 119.984 121.2603 118.4315 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 13 13 16 16 22 22 10 10 -1 -2 180.6625 estimate D2E/DX2|estimate D2E/DX2 175.1569 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 12 12 2 2 2 12 12 12 2 2 8 8 1 1 7 7 2 2 6 6 3 3 5 5 1 1 1 4 4 4 12 12 14 14 15 15 22 22 23 23 18 18 23 23 17 17 24 24 18 18 25 25 19 19 26 26 20 20 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 8 8 8 8 8 8 12 12 12 12 3 3 3 3 4 4 4 4 12 12 12 12 13 13 13 13 13 13 22 22 22 22 22 22 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 7 3 7 9 10 11 9 10 11 4 13 4 13 4 6 4 6 5 12 5 12 1 13 1 13 14 15 16 14 15 16 17 21 17 21 17 21 19 24 19 24 16 21 16 21 20 25 20 25 21 26 21 26 22 27 22 27 16 17 16 17 -177.7595 2.2241 0.3689 -179.6475 -1.4906 119.0563 -122.572 -179.3815 -58.8347 59.537 -0.2901 -175.6231 178.0207 2.6876 -0.304 -179.9005 179.7122 0.1158 178.1632 0.1357 -2.1955 179.777 0.1002 176.0241 -178.1887 -2.2647 -162.042 -36.3193 81.6154 23.099 148.8217 -93.2435 -78.986 92.8858 167.5095 -20.6186 38.9356 -149.1925 0.0323 179.9532 -179.9729 -0.052 173.5389 0.0149 -6.4558 -179.9798 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9995 -179.9563 0.0311 -173.7433 -0.0376 6.2693 179.975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 318 A 300 A 556 318 1349.8546777415 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 40 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00244 0.00314 0.00455 0.00655 0.01342 0.01420 0.01738 0.01895 0.02095 0.02151 0.02167 0.02174 0.02182 0.02216 0.02247 0.02304 0.02368 0.02553 0.03174 0.03984 0.05106 0.06355 0.07407 0.07571 0.07958 0.09472 0.10227 0.12103 0.13823 0.15010 0.15852 0.16000 0.16001 0.16009 0.16019 0.16039 0.16063 0.16150 0.17910 0.19821 0.20521 0.22081 0.22557 0.23117 0.23601 0.24113 0.24910 0.25045 0.25333 0.26547 0.29449 0.33681 0.33719 0.33732 0.33747 0.33801 0.33846 0.34081 0.34528 0.35322 0.36071 0.41453 0.42325 0.42990 0.44877 0.45249 0.45981 0.46439 0.46661 0.48955 0.53347 0.55646 0.58319 1.02078 -1.49238123e-08 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 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.66087 2.80590 2.52908 2.61697 3.51808 2.52527 2.05151 1.91682 2.52294 2.07216 2.07999 2.07706 2.95399 2.29764 2.28742 4.31171 6.22270 2.64835 2.60671 2.06590 2.63989 2.06576 2.64261 2.06447 2.64868 2.06660 2.61052 2.06713 2.27326 1.87722 2.13246 1.85973 2.21819 2.20458 1.85675 2.29530 2.13066 2.26007 1.94449 2.07225 1.92336 1.91578 1.92917 1.91170 1.90920 1.87393 1.88653 2.28956 2.10671 1.86465 1.90732 1.88631 2.02064 1.89403 1.88704 2.04842 2.11215 2.12260 2.09707 2.09128 2.09482 2.10261 2.09018 2.09036 2.09604 2.09369 2.09337 2.04796 2.11560 2.11958 2.01150 2.02026 2.17425 2.63593 1.56619 -3.11285 -0.00921 0.00528 3.10892 -0.03554 2.07135 -2.14798 3.13248 -1.04381 1.02004 0.00069 -3.11042 3.12112 0.01002 -0.00914 3.09889 -3.11316 -0.00514 3.02694 0.01002 -0.08499 -3.10191 -0.00680 3.10811 -3.03874 0.07617 -2.89007 -0.69173 1.35794 0.28523 2.48357 -1.74995 -0.64145 1.66511 -2.50841 -0.20184 0.69779 3.00435 -0.00813 3.14040 3.13012 -0.00453 2.71692 0.00646 -0.42131 -3.13177 0.00544 3.13660 3.14008 -0.01195 -0.00057 3.12698 -3.13172 -0.00418 -0.00133 3.13107 -3.12887 0.00352 -2.71028 -0.00175 0.44054 -3.13412 -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 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00008 0.00000 0.00000 -0.00005 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00002 -0.00002 -0.00012 0.00000 0.00002 -0.00001 0.00012 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00050 0.00055 0.00001 -0.00001 -0.00003 -0.00006 -0.00008 -0.00003 -0.00005 0.00022 0.00024 0.00025 0.00019 0.00021 0.00021 -0.00001 0.00003 0.00002 0.00005 0.00006 -0.00003 0.00007 -0.00001 0.00026 -0.00006 0.00034 0.00001 0.00004 0.00002 -0.00024 -0.00027 -0.00001 -0.00007 0.00001 0.00003 -0.00003 0.00005 -0.00043 -0.00029 -0.00042 -0.00028 -0.00073 -0.00059 0.00001 0.00003 -0.00004 -0.00001 0.00028 -0.00001 0.00033 0.00004 -0.00001 -0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00005 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00007 -0.00001 -0.00001 0.00009 -0.00021 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00007 0.00001 0.00005 -0.00005 -0.00010 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00024 -0.00025 0.00001 -0.00012 0.00004 0.00004 0.00002 0.00004 0.00002 0.00037 0.00037 0.00039 0.00037 0.00037 0.00039 -0.00002 -0.00000 -0.00002 -0.00001 -0.00005 0.00010 -0.00002 0.00012 -0.00003 0.00004 -0.00016 -0.00009 -0.00001 -0.00002 0.00005 0.00004 -0.00000 0.00011 0.00004 0.00001 0.00013 0.00005 0.00009 0.00007 0.00013 0.00011 0.00036 0.00034 0.00000 -0.00000 0.00001 0.00001 -0.00004 0.00000 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00008 -0.00001 -0.00009 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00004 -0.00019 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00001 0.00007 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00026 0.00030 0.00002 -0.00013 0.00002 -0.00002 -0.00006 0.00001 -0.00003 0.00059 0.00061 0.00063 0.00056 0.00058 0.00060 -0.00002 0.00002 0.00000 0.00005 0.00001 0.00007 0.00005 0.00011 0.00023 -0.00003 0.00018 -0.00008 0.00003 -0.00001 -0.00020 -0.00024 -0.00001 0.00004 0.00005 0.00004 0.00009 0.00010 -0.00034 -0.00022 -0.00029 -0.00017 -0.00037 -0.00025 0.00001 0.00003 -0.00003 -0.00000 0.00024 -0.00001 0.00028 0.00003 -0.00001 -0.00001 -0.00003 -0.00004 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00013 -0.00000 -0.00014 -0.00001 2.66087 2.80590 2.52908 2.61697 3.51808 2.52526 2.05151 1.91682 2.52294 2.07216 2.07998 2.07706 2.95400 2.29764 2.28741 4.31175 6.22251 2.64835 2.60670 2.06590 2.63989 2.06576 2.64261 2.06447 2.64869 2.06660 2.61051 2.06712 2.27328 1.87722 2.13245 1.85974 2.21819 2.20458 1.85674 2.29530 2.13066 2.26009 1.94450 2.07225 1.92336 1.91580 1.92916 1.91171 1.90917 1.87395 1.88652 2.28958 2.10669 1.86464 1.90728 1.88632 2.02071 1.89398 1.88706 2.04841 2.11216 2.12261 2.09706 2.09128 2.09482 2.10261 2.09017 2.09035 2.09604 2.09368 2.09338 2.04795 2.11560 2.11960 2.01124 2.02057 2.17427 2.63579 1.56621 -3.11287 -0.00927 0.00529 3.10889 -0.03495 2.07196 -2.14735 3.13304 -1.04324 1.02064 0.00066 -3.11040 3.12112 0.01006 -0.00912 3.09896 -3.11311 -0.00503 3.02717 0.00999 -0.08481 -3.10199 -0.00677 3.10810 -3.03893 0.07593 -2.89008 -0.69168 1.35799 0.28527 2.48367 -1.74985 -0.64179 1.66489 -2.50870 -0.20201 0.69742 3.00411 -0.00812 3.14044 3.13009 -0.00453 2.71717 0.00646 -0.42103 -3.13174 0.00544 3.13659 3.14005 -0.01199 -0.00057 3.12698 -3.13172 -0.00417 -0.00132 3.13108 -3.12887 0.00353 -2.71041 -0.00175 0.44040 -3.13413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001297 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.640554e-09 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 1 1 2 2 3 3 4 4 8 8 8 12 13 13 13 16 17 17 17 18 18 19 19 20 20 21 21 2 8 12 3 7 4 6 5 12 9 10 11 13 14 15 16 22 18 22 23 19 24 20 25 21 26 22 27 1.4081 1.4848 1.3383 1.3848 1.8617 1.3363 1.0856 1.0143 1.3351 1.0965 1.1007 1.0991 1.5632 1.2159 1.2105 2.2817 3.2929 1.4014 1.3794 1.0932 1.397 1.0932 1.3984 1.0925 1.4016 1.0936 1.3814 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 8 1 1 3 2 2 4 3 3 5 1 1 1 9 9 10 1 1 4 12 12 12 14 14 15 18 18 22 17 17 19 18 18 20 19 19 21 20 20 22 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 12 12 12 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 12 12 3 7 7 4 6 6 5 12 12 9 10 11 10 11 11 4 13 13 14 15 16 15 16 16 22 23 23 19 24 24 20 25 25 21 26 26 22 27 27 17 21 21 130.2484 107.5569 122.1811 106.5549 127.0927 126.3133 106.3837 131.5112 122.0777 129.4924 111.4112 118.7314 110.2004 109.7663 110.5334 109.5325 109.3892 107.3683 108.0901 131.1823 120.7054 106.8366 109.2814 108.0774 115.7741 108.5201 108.1193 117.366 121.0175 121.6162 120.153 119.8216 120.0242 120.4705 119.7582 119.7685 120.094 119.9597 119.9415 117.3397 121.2149 121.4432 115.2504 115.7526 124.5753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 13 16 22 10 -1 151.0274 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 8 8 12 12 2 2 2 12 12 12 2 2 8 8 1 1 7 7 2 2 6 6 3 3 5 5 1 1 1 4 4 4 12 12 14 14 15 15 22 22 23 23 18 18 23 23 17 17 24 24 18 18 25 25 19 19 26 26 20 20 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 2 8 8 8 8 8 8 12 12 12 12 3 3 3 3 4 4 4 4 12 12 12 12 13 13 13 13 13 13 22 22 22 22 22 22 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 7 3 7 9 10 11 9 10 11 4 13 4 13 4 6 4 6 5 12 5 12 1 13 1 13 14 15 16 14 15 16 17 21 17 21 17 21 19 24 19 24 16 21 16 21 20 25 20 25 21 26 21 26 22 27 22 27 16 17 16 -178.3534 -0.5276 0.3024 178.1282 -2.0362 118.6795 -123.0705 179.4781 -59.8062 58.4438 0.0393 -178.2139 178.8271 0.5739 -0.5234 177.5532 -178.3712 -0.2945 173.4308 0.574 -4.8695 -177.7263 -0.3896 178.0814 -174.1069 4.3642 -165.5886 -39.633 77.8042 16.3426 142.2983 -100.2646 -36.7524 95.404 -143.7212 -11.5648 39.9805 172.1368 -0.4659 179.9319 179.3427 -0.2595 155.6682 0.3703 -24.1392 -179.4371 0.3119 179.7139 179.9134 -0.6847 -0.0324 179.1626 -179.4343 -0.2393 -0.0759 179.3969 -179.2711 0.2017 -155.2875 -0.1001 25.2409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0170023298 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 0 365.73986999999994 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-0.40950 -0.40366 -0.36119 -0.33701 -0.32415 -0.31730 -0.29360 -0.29050 -0.01099 0.02178 0.05908 0.07076 0.07919 0.08283 0.11564 0.14434 0.15003 0.15302 0.17514 0.18255 0.19163 0.19858 0.20480 0.21480 0.22793 0.23133 0.24206 0.24422 0.25377 0.26127 0.26545 0.29141 0.31767 0.32941 0.35764 0.36623 0.36925 0.37536 0.38490 0.39727 0.41211 0.41521 0.42429 0.44898 0.45434 0.46433 0.48119 0.48553 0.48831 0.50395 0.50857 0.51236 0.52096 0.52329 0.53374 0.54673 0.55043 0.55650 0.56315 0.56834 0.57025 0.57313 0.57535 0.58548 0.58709 0.59909 0.60373 0.62655 0.63426 0.63804 0.65103 0.65430 0.65822 0.66530 0.66747 0.68258 0.68999 0.70325 0.70665 0.71253 0.72416 0.72988 0.73742 0.74230 0.75371 0.76382 0.76851 0.77716 0.78242 0.78472 0.80079 0.80139 0.81029 0.82208 0.82792 0.83335 0.84175 0.84423 0.84746 0.85525 0.86394 0.88533 0.90428 0.91090 0.94369 0.94583 0.95794 0.98961 1.03895 1.05461 1.08350 1.10672 1.11345 1.12731 1.14249 1.14480 1.16877 1.20086 1.21239 1.24940 1.26221 1.26591 1.30543 1.33770 1.34455 1.35160 1.36767 1.36958 1.38078 1.40208 1.42879 1.49047 1.52170 1.53811 1.54548 1.55302 1.56751 1.59866 1.60956 1.66028 1.70700 1.70944 1.72502 1.75050 1.76113 1.78444 1.80082 1.80469 1.83541 1.83604 1.83909 1.84341 1.84953 1.85282 1.86192 1.86570 1.87887 1.88716 1.89240 1.91465 1.92906 1.94023 1.95178 1.98433 2.02055 2.02392 2.03780 2.06992 2.07331 2.09973 2.10100 2.11624 2.12003 2.14147 2.16902 2.20196 2.21471 2.23291 2.24138 2.24463 2.25759 2.26354 2.26663 2.36188 2.37545 2.38324 2.38779 2.39783 2.40276 2.41011 2.43756 2.44954 2.49578 2.53553 2.55319 2.61443 2.61907 2.64380 2.68318 2.68599 2.69137 2.70884 2.74921 2.78755 2.80065 2.80557 2.80742 2.82599 2.86445 2.88857 2.93136 2.95837 2.96585 3.00361 3.03900 3.10018 3.10666 3.12064 3.19736 3.27168 3.29444 3.45365 3.49069 3.52149 3.58134 3.60132 3.68620 3.71539 3.91316 18.89905 18.96542 19.45604 56.69291 2-A. -5.8662 1.6298 2.9058 6.7463 -112.9336 -128.2337 -107.4231 8.2988 -3.5828 -8.5370 3.2632 -12.0369 8.7737 8.2988 -3.5828 -8.5370 -101.6673 23.1815 15.7074 -35.6612 37.7674 31.4866 -53.5143 -9.0589 2.0166 1.0363 -8933.4456 -1645.0722 -682.4288 -132.7525 70.3716 -333.0061 -37.9703 -68.0128 -33.3620 -1672.9479 -1491.4842 -368.4316 -48.4306 -43.0026 -67.2008 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 0 365.73986999999994 AuxInfo=1/0/N:19,18,20,17,21,22;8,3,1,2,13,7,16,4,12/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;2.3,3.3,4.3,5.4/rA:27nC3C3C3NHHBrCHHHNB4HHIC3C3C3C3C3C2HHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;/rC:.326,-1.0032,-.1287;-.0051,-1.1373,-1.4907;.5083,-.023,-2.1331;1.0938,.7199,-1.1891;1.6539,1.5602,-1.2846;.516,.2641,-3.18;-.8985,-2.5592,-2.2943;.0623,-1.9107,1.0166;-.5084,-2.7856,.6828;1.0154,-2.2396,1.4581;-.4998,-1.3865,1.8023;.9979,.1456,.0123;1.6495,.8095,1.2686;1.8887,1.9642,.9725;.9253,.6507,2.2254;3.6234,-.255,1.6883;3.3506,-1.844,-2.0563;2.9882,-1.8458,-3.4101;3.2169,-.7159,-4.1992;3.814,.4233,-3.6504;4.1878,.4394,-2.2996;3.9395,-.7,-1.559;3.1685,-2.7164,-1.4232;2.5197,-2.7319,-3.8463;2.9362,-.726,-5.2549;4.0017,1.2982,-4.2791;4.6649,1.317,-1.8539; 0.000000 1.408074 0.000000 2.238676 1.384839 0.000000 2.164071 2.178877 1.336316 0.000000 3.109732 3.173452 2.130427 1.014338 0.000000 3.309504 2.255912 1.085612 2.122536 2.562630 0.000000 2.934368 1.861689 2.904688 3.992870 4.950072 3.279647 0.000000 1.484819 2.624694 3.698999 3.584601 4.458238 4.748351 3.507912 0.000000 2.128734 2.773847 4.073634 4.284795 5.237528 5.027028 3.011083 1.096539 0.000000 2.126402 3.309335 4.250504 3.971471 4.729532 5.294297 4.224389 1.100682 1.794703 0.000000 2.134865 3.339265 4.285184 3.990671 4.780241 5.346036 4.279785 1.099132 1.791851 1.772532 0.000000 1.338332 2.216013 2.206983 1.335080 2.028122 3.230644 4.028993 2.472357 3.363095 2.789252 2.791914 0.000000 2.643809 3.760447 3.683303 2.521367 2.661307 4.623019 5.525793 3.159472 4.233665 3.120087 3.118747 1.563182 0.000000 3.529918 4.390101 3.936921 2.617820 2.305010 4.692361 6.237143 4.284055 5.328287 4.320953 4.197761 2.241172 1.215860 0.000000 2.938766 4.227502 4.429930 3.419424 3.698447 5.434677 5.835888 2.960932 4.030280 2.991813 2.521931 2.271196 1.210450 2.055091 0.000000 3.838479 4.904132 4.935689 3.953406 4.001588 5.798805 6.451209 3.984246 4.948359 3.285311 4.277129 3.140539 2.281660 2.906313 2.896379 0.000000 3.683848 3.475683 3.376496 3.524022 3.881069 3.706961 4.315460 4.501124 4.825045 4.238004 5.470257 3.711190 4.581464 5.080649 5.517164 4.076921 0.000000 4.308684 3.625771 3.332154 3.886385 4.230640 3.258229 4.106167 5.306651 5.464533 5.267463 6.288574 4.431662 5.543700 5.910296 6.499777 5.378425 1.401445 0.000000 5.000905 4.230281 3.476468 3.953449 4.014779 3.048621 4.895210 6.211568 6.480376 6.258847 7.090976 4.837671 5.889028 5.974413 6.956670 5.919502 2.425364 1.396967 0.000000 5.157875 4.656786 3.664626 3.680416 3.399350 3.335196 5.739533 6.426811 6.910622 6.404688 7.184472 4.628501 5.388045 5.239488 6.551489 5.385022 2.810070 2.426585 1.398408 0.000000 4.659109 4.551994 3.712188 3.299191 2.950770 3.779910 5.904394 5.791372 6.430334 5.600133 6.491008 3.950523 4.394572 4.279879 5.582543 4.087114 2.444152 2.809617 2.426045 1.401622 0.000000 3.898120 3.969410 3.544213 3.201766 3.226149 3.908651 5.234870 4.809652 5.399942 4.474824 5.610488 3.440564 3.939369 4.208622 5.023203 3.292912 1.379411 2.375726 2.737307 2.377263 1.381428 0.000000 3.562350 3.545415 3.851622 4.020879 4.539010 4.359490 4.162173 4.031139 4.237826 3.628359 5.062475 3.868265 4.688865 5.411618 5.448153 3.993380 1.093228 2.176736 3.422051 3.903212 3.430220 2.163100 0.000000 4.649809 3.803440 3.783987 4.583452 5.072777 3.665250 3.757965 5.510001 5.448333 5.535451 6.544729 5.048186 6.281737 6.758074 7.130875 6.163150 2.163969 1.093155 2.162111 3.415959 3.902762 3.372808 2.508443 0.000000 5.759187 4.794788 4.016824 4.692082 4.757535 3.338069 5.179828 6.999604 7.166824 7.144567 7.876988 5.679816 6.824205 6.864050 7.867327 6.993055 3.413626 2.158702 1.092472 2.160106 3.414456 3.829754 4.324086 2.486210 0.000000 6.002764 5.455393 4.307549 4.282313 3.814148 3.798332 6.544521 7.338965 7.851019 7.372211 8.028383 5.363521 6.045572 5.699779 7.224450 6.177874 3.903611 3.415668 2.163085 1.093599 2.165781 3.375736 4.996779 4.315685 2.486954 0.000000 5.213992 5.288155 4.376225 3.681225 3.074017 4.481164 6.794897 6.312050 7.073107 6.077628 6.881200 4.278054 4.370396 4.014262 5.574012 4.012880 3.429320 3.903352 3.424920 2.179512 1.093876 2.163668 4.323604 4.996507 4.327786 2.514387 0.000000 C10H12BBrIN2(2) 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 0 365.73986999999994 AuxInfo=1/0/N:19,18,20,17,21,22;8,3,1,2,13,7,16,4,12/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;2.3,3.3,4.3,5.4/rA:27nC3C3C3NHHBrCHHHNB4HHIC3C3C3C3C3C2HHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;/rC:-.6822,-1.487,.4037;-1.8723,-.7451,.5304;-1.5999,.2909,1.408;-.3236,.1465,1.777;.2592,.7594,2.3371;-2.2123,1.115,1.7606;-3.4829,-1.0468,-.3532;-.3794,-2.6804,-.4263;-1.2741,-2.9962,-.976;.4257,-2.4438,-1.1386;-.0269,-3.509,.2039;.2395,-.9076,1.182;1.7449,-1.2515,1.4252;2.0907,-.6379,2.4163;1.8768,-2.4536,1.4777;2.9437,-.4834,-.3577;-.3324,1.719,-1.3767;-1.4919,2.4622,-1.1173;-1.4983,3.421,-.1013;-.3495,3.6537,.6613;.8202,2.9232,.4109;.7776,1.9848,-.6019;-.3148,.9578,-2.1611;-2.3945,2.2852,-1.708;-2.4043,3.9999,.0923;-.3597,4.4159,1.4455;1.732,3.0971,.9897; 0.4465180 0.2026754 0.1588650 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 303 303 MxSgAt= 27 MxSgA2= 27. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 317 317 317 317 317 MxSgAt= 27 MxSgA2= 27. 1 0.7660 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 C C C N H H Br C H H H N B H H I C C C C C C H H H H H 13 13 13 14 1 1 79 13 1 1 1 14 11 1 1 127 13 13 13 13 13 13 1 1 1 1 1 0.00196 -0.00120 0.00146 0.00053 -0.00003 -0.00013 -0.00013 -0.00046 0.00000 0.00016 0.00016 -0.00467 0.02514 -0.00033 -0.00010 0.00019 0.00921 0.05033 -0.01365 0.04966 0.00778 0.64172 0.00852 0.00172 0.00119 0.00171 0.00840 2.19942 -1.34508 1.63805 0.17265 -0.12831 -0.58766 -0.14892 -0.52219 0.02020 0.71257 0.70286 -1.50942 36.06516 -1.46626 -0.43217 0.17296 10.35807 56.58189 -15.34300 55.82514 8.74623 721.41532 38.07245 7.68754 5.32806 7.63736 37.56400 0.78481 -0.47996 0.58450 0.06161 -0.04579 -0.20969 -0.05314 -0.18633 0.00721 0.25426 0.25080 -0.53860 12.86894 -0.52320 -0.15421 0.06171 3.69602 20.18982 -5.47476 19.91980 3.12087 257.41893 13.58520 2.74311 1.90118 2.72520 13.40377 0.73365 -0.44867 0.54640 0.05759 -0.04280 -0.19602 -0.04967 -0.17418 0.00674 0.23769 0.23445 -0.50349 12.03004 -0.48909 -0.14415 0.05769 3.45508 18.87369 -5.11787 18.62126 2.91743 240.63825 12.69960 2.56429 1.77725 2.54755 12.53000 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 0.004794 0.000088 0.003104 0.001021 0.000664 0.000368 -0.000436 0.001027 0.000650 0.001168 0.000675 -0.000822 0.025092 -0.000578 -0.000368 -0.000790 -0.021408 0.021872 0.001659 0.024622 0.005995 0.402572 -0.010863 -0.002397 -0.000558 0.000937 -0.007140 0.001346 -0.000744 0.001652 0.000698 -0.000836 -0.000673 0.000224 -0.000578 -0.000410 -0.000822 -0.000631 -0.004355 -0.001244 0.001198 -0.002025 0.000408 0.006013 0.011515 -0.012376 0.005459 -0.052566 0.056994 -0.001729 0.002149 -0.000660 -0.004612 -0.009375 -0.006139 0.000656 -0.004757 -0.001719 0.000172 0.000305 0.000212 -0.000449 -0.000240 -0.000345 -0.000044 0.005177 -0.023848 -0.000620 0.002393 0.000382 0.015395 -0.033388 0.010717 -0.030081 0.046571 -0.459566 0.012592 0.000248 0.001219 0.003676 0.016515 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 0.008050 -0.002001 0.007166 0.002508 0.000373 0.000180 -0.002359 -0.000178 -0.000223 -0.000168 0.000059 -0.010593 0.034079 0.002393 0.002938 -0.000158 0.077771 0.019311 0.040664 0.016103 0.050994 0.577763 0.001368 0.004038 0.001120 0.000806 -0.002064 0.002130 -0.000566 0.001204 0.000051 -0.000977 -0.000808 -0.000137 0.000808 0.000546 0.001226 0.000831 -0.003204 0.002412 0.000333 0.001359 0.001056 -0.003853 -0.007036 0.021802 0.001714 0.082147 0.104785 -0.000969 -0.003458 0.000915 0.006905 0.010364 0.001985 -0.000334 0.001835 0.001493 -0.000198 0.000333 -0.000494 -0.000270 -0.000235 -0.000514 -0.000069 -0.002396 0.001181 -0.003723 0.002186 0.000698 -0.076484 0.015881 -0.023022 0.021646 -0.017151 0.156060 -0.015354 -0.005870 -0.001344 0.001026 -0.007479 -0.0381 -0.2047 0.9781 -0.6412 0.7557 0.1332 0.7664 0.6221 0.1601 -0.0066 -0.0051 0.0118 -0.891 -0.689 1.58 -0.318 -0.246 0.564 -0.297 -0.23 0.527 1 C 13 0.6273 0.7546 0.1927 0.0511 -0.2868 0.9566 0.7771 -0.5902 -0.2184 -0.0025 7.0E-4 0.0018 -0.335 0.097 0.237 -0.119 0.035 0.085 -0.112 0.033 0.079 2 C 13 0.34 -0.5381 0.7712 -0.5922 0.5146 0.6201 0.7305 0.6676 0.1437 -0.0055 -0.0044 0.0099 -0.739 -0.588 1.327 -0.264 -0.21 0.474 -0.246 -0.196 0.443 3 C 13 0.3589 -0.5675 0.741 -0.6332 0.4352 0.64 0.6857 0.699 0.2031 -0.0028 -8.0E-4 0.0036 -0.109 -0.029 0.139 -0.039 -0.01 0.049 -0.037 -0.01 0.046 4 N 14 -0.2627 0.963 -0.0599 0.5676 0.2045 0.7975 0.7802 0.1755 -0.6004 -9.0E-4 -6.0E-4 0.0015 -0.494 -0.306 0.8 -0.176 -0.109 0.285 -0.165 -0.102 0.267 5 H 1 -0.3907 0.7964 -0.4617 0.5852 0.602 0.5432 0.7106 -0.0579 -0.7012 -0.001 -2.0E-4 0.0012 -0.509 -0.105 0.614 -0.182 -0.037 0.219 -0.17 -0.035 0.205 6 H 1 0.7396 0.6553 0.1537 -0.205 0.0019 0.9788 -0.6411 0.7554 -0.1358 -0.0026 2.0E-4 0.0023 -0.343 0.032 0.311 -0.122 0.011 0.111 -0.114 0.011 0.104 7 Br 79 -0.292 0.5061 0.8115 0.3175 0.8517 -0.4169 0.9022 -0.1359 0.4094 -9.0E-4 -5.0E-4 0.0014 -0.122 -0.069 0.191 -0.043 -0.025 0.068 -0.041 -0.023 0.064 8 C 13 -0.2004 0.656 0.7277 0.441 0.7236 -0.5309 0.8749 -0.2145 0.4343 -6.0E-4 -4.0E-4 0.001 -0.321 -0.199 0.52 -0.115 -0.071 0.186 -0.107 -0.066 0.174 9 H 1 -0.3094 0.6267 0.7152 0.4166 0.7655 -0.4904 0.8548 -0.1462 0.4979 -0.0013 -6.0E-4 0.0019 -0.708 -0.312 1.019 -0.253 -0.111 0.364 -0.236 -0.104 0.34 10 H 1 -0.3464 0.7818 0.5185 -0.426 -0.6235 0.6555 0.8358 0.0062 0.549 -7.0E-4 -5.0E-4 0.0012 -0.375 -0.277 0.652 -0.134 -0.099 0.232 -0.125 -0.092 0.217 11 H 1 0.6396 0.7427 0.1984 0.1306 -0.3594 0.924 0.7576 -0.565 -0.3268 -0.0141 0.0057 0.0085 -0.544 0.218 0.326 -0.194 0.078 0.116 -0.182 0.073 0.109 12 N 14 -0.5261 0.7405 0.4182 0.2091 -0.364 0.9076 0.8243 0.565 0.0367 -0.0248 -0.0238 0.0486 -4.244 -4.069 8.314 -1.515 -1.452 2.966 -1.416 -1.357 2.773 13 B 11 -0.4434 0.6195 0.6478 0.8362 0.0257 0.5478 0.3227 0.7846 -0.5294 -0.0044 -3.0E-4 0.0047 -2.352 -0.153 2.505 -0.839 -0.054 0.894 -0.784 -0.051 0.835 14 H 1 -0.5476 0.8222 -0.1551 0.6875 0.3365 -0.6436 0.4769 0.4591 0.7495 -0.0044 -2.0E-4 0.0046 -2.345 -0.108 2.452 -0.837 -0.038 0.875 -0.782 -0.036 0.818 15 H 1 0.8049 0.2567 -0.535 -0.4814 0.8096 -0.3358 0.3469 0.5278 0.7753 -0.0015 2.0E-4 0.0013 -0.166 0.023 0.143 -0.059 0.008 0.051 -0.055 0.008 0.048 16 I 127 -0.6015 0.6867 0.4082 0.6777 0.168 0.7159 0.423 0.7073 -0.5664 -0.1076 -0.0062 0.1138 -14.436 -0.832 15.268 -5.151 -0.297 5.448 -4.815 -0.277 5.093 17 C 13 0.2098 -0.3521 0.9122 -0.5961 0.6934 0.4047 0.775 0.6286 0.0644 -0.0411 0.0042 0.037 -5.52 0.562 4.958 -1.97 0.2 1.769 -1.841 0.187 1.654 18 C 13 -0.5947 0.6941 0.4055 0.1472 -0.4019 0.9038 0.7903 0.5972 0.1368 -0.0607 0.0245 0.0362 -8.141 3.288 4.853 -2.905 1.173 1.732 -2.716 1.097 1.619 19 C 13 0.0867 -0.447 0.8903 -0.5908 0.6965 0.4072 0.8021 0.5613 0.2037 -0.0408 0.0045 0.0363 -5.472 0.598 4.875 -1.953 0.213 1.739 -1.825 0.199 1.626 20 C 13 -0.6025 0.6909 0.3996 0.4777 0.7132 -0.513 0.6394 0.1182 0.7598 -0.107 -0.0061 0.113 -14.352 -0.816 15.168 -5.121 -0.291 5.412 -4.787 -0.272 5.06 21 C 13 0.1492 -0.4 0.9043 -0.5937 0.6951 0.4054 0.7907 0.5974 0.1338 -0.5113 -0.3454 0.8568 -68.613 -46.356 114.969 -24.483 -16.541 41.024 -22.887 -15.463 38.349 22 C 13 -0.5409 0.7222 0.4311 0.8398 0.4353 0.3243 -0.0466 -0.5374 0.842 -0.0119 -0.0105 0.0224 -6.359 -5.617 11.976 -2.269 -2.004 4.273 -2.121 -1.874 3.995 23 H 1 0.8144 0.0168 0.5801 -0.4132 0.7187 0.5592 0.4075 0.6951 -0.5922 -0.0048 -0.0047 0.0095 -2.549 -2.529 5.078 -0.909 -0.902 1.812 -0.85 -0.844 1.694 24 H 1 -0.6051 0.6862 0.4037 0.7817 0.6083 0.1376 0.1511 -0.3988 0.9045 -0.0024 5.0E-4 0.002 -1.301 0.253 1.048 -0.464 0.09 0.374 -0.434 0.084 0.35 25 H 1 0.5065 0.7025 -0.4999 -0.5868 0.7056 0.3971 0.6318 0.0923 0.7697 -0.0048 -0.0047 0.0095 -2.541 -2.51 5.051 -0.907 -0.896 1.802 -0.847 -0.837 1.685 26 H 1 -2.30795396e+00 6.41196957e-01 1.14321780e+00 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 6 6 6 7 1 1 35 6 1 1 1 7 5 1 1 53 6 6 6 6 6 6 1 1 1 1 1 -0.000161614 -0.000072761 -0.000142886 0.000034841 0.000079696 0.000022239 -0.000199785 -0.000050070 -0.000112559 0.000026965 -0.000040175 -0.000010161 -0.000065864 -0.000018786 0.000024717 0.000012204 -0.000020918 -0.000006502 0.000010986 -0.000002970 0.000004316 0.000102107 0.000056310 0.000016744 -0.000009110 -0.000010013 -0.000015826 -0.000049041 -0.000009084 -0.000007013 -0.000028251 -0.000023095 0.000006323 0.000583733 0.000103675 0.000338340 -0.001614996 0.000866304 0.001335376 0.000128914 0.000094904 -0.000098747 0.000083151 -0.000205535 0.000000330 -0.000475881 0.000341257 0.001544081 -0.010569723 0.001906198 0.018890437 0.002169179 -0.001866046 -0.003823481 0.002440989 -0.001319628 -0.004833514 0.002320382 -0.001560055 -0.004149840 -0.008029385 0.011038368 0.016814171 0.016353088 -0.011209478 -0.031498218 0.001634929 0.001861285 -0.002507416 -0.000442923 0.004429403 0.001895273 -0.002180471 0.001493891 0.004166826 -0.002301034 -0.002493839 0.003484152 0.000226611 -0.003368837 -0.001337161 0.031498218 0.005567698 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7645 0.7632 0.7629 0.7626 0.7626 0.7626 0.7627 0.7628 0.7758 0.7668 0.7630 0.7637 0.7625 0.7627 0.7628 0.7629 0.7630 0.7631 0.7629 0.7628 0.7628 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 open 1 1 1 -3393.73207300600 -3393.73207402569 -0.000001019690 -3393.73207407743 -0.000000051741 -3393.73207408047 -0.000000003036 -3393.73207408222 -0.000000001749 -3393.73207408229 -0.000000000074 -3393.73207408233 -0.000000000036 -3393.73207408237 -0.000000000040 -3393.73207408 8 0.7627 3.200955332464e+03 -1.104180700700e+04 2.921642666646e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572653968 LenY= 1572552403 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7627 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C C C N H H Br C H H H N B H H I C C C C C C H H H H H 13 13 13 14 1 1 79 13 1 1 1 14 11 1 1 127 13 13 13 13 13 13 1 1 1 1 1 -0.00018 -0.00008 -0.00021 -0.00017 0.00002 0.00002 0.00014 -0.00001 -0.00000 0.00000 -0.00001 0.00075 -0.00050 -0.00001 0.00038 0.00004 0.00108 0.05488 -0.01170 0.05454 0.00166 0.59873 0.00960 0.00200 0.00097 0.00202 0.00945 -0.19924 -0.08515 -0.23567 -0.05651 0.09846 0.10527 0.15487 -0.00747 -0.00420 0.00134 -0.03002 0.24381 -0.72187 -0.02523 1.71552 0.03880 1.21205 61.69421 -13.15142 61.31808 1.86290 673.08315 42.91530 8.93962 4.32797 9.02552 42.22039 -0.07110 -0.03038 -0.08409 -0.02016 0.03513 0.03756 0.05526 -0.00267 -0.00150 0.00048 -0.01071 0.08700 -0.25758 -0.00900 0.61214 0.01384 0.43249 22.01403 -4.69275 21.87982 0.66473 240.17281 15.31325 3.18988 1.54433 3.22053 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0.808 -0.0024 -0.0015 0.0039 -1.277 -0.795 2.072 -0.456 -0.284 0.739 -0.426 -0.265 0.691 14 H 1 0.41 0.4877 0.7707 0.9121 -0.2213 -0.3452 0.0022 0.8445 -0.5355 -0.0017 -9.0E-4 0.0026 -0.913 -0.467 1.38 -0.326 -0.167 0.492 -0.304 -0.156 0.46 15 H 1 0.2938 0.3867 0.8742 0.7789 0.4332 -0.4534 -0.554 0.8141 -0.1739 -0.0201 -0.0196 0.0398 -2.166 -2.111 4.276 -0.773 -0.753 1.526 -0.722 -0.704 1.426 16 I 127 0.2666 0.6942 -0.6686 -0.3449 0.7165 0.6063 0.9 0.069 0.4305 -0.103 -0.0045 0.1075 -13.825 -0.597 14.422 -4.933 -0.213 5.146 -4.611 -0.199 4.811 17 C 13 0.4016 0.5272 0.7489 0.3414 0.6726 -0.6566 0.8498 -0.5194 -0.0901 -0.0408 0.0019 0.0389 -5.471 0.254 5.217 -1.952 0.091 1.861 -1.825 0.085 1.74 18 C 13 0.2982 0.6946 -0.6546 0.4716 0.4891 0.7338 0.8299 -0.5275 -0.1817 -0.0559 0.0214 0.0346 -7.507 2.868 4.639 -2.679 1.023 1.655 -2.504 0.957 1.547 19 C 13 0.5343 0.4563 0.7116 0.292 0.6904 -0.6619 0.7933 -0.5614 -0.2356 -0.0402 0.0018 0.0383 -5.39 0.246 5.144 -1.923 0.088 1.836 -1.798 0.082 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -3393.7320741 0.762716 0. 0.750095 6.524E-9 3.31E-6 -3.6909781,5.6142252,-1.9232472,1.2377364,-3.6808125,-8.1135847 C01 [X(C10H12B1Br1I1N2)] -1.5480526 0.0296787 -2.1718701 -0.000001022 -0.000005734 -0.000003093 -0.000006656 0.000003288 0.000000880 0.000006866 -0.000001679 0.000000654 -0.000003332 0.000000327 -0.000002539 0.000001077 -0.000000536 0.000001146 -0.000002732 0.000001151 0.000000814 0.000000917 0.000000103 -0.000000310 0.000001552 -0.000000779 0.000000128 0.000001240 -0.000001667 -0.000001533 0.000000734 0.000001736 0.000000717 -0.000004495 -0.000002788 -0.000001600 0.000009828 0.000006720 0.000006884 -0.000015850 -0.000002982 -0.000008314 0.000001602 -0.000001793 0.000000263 0.000002682 -0.000002811 0.000001740 0.000003390 -0.000002137 0.000001812 0.000001941 -0.000000449 0.000005556 0.000001037 0.000000948 -0.000002814 -0.000000078 0.000001171 -0.000000288 0.000000131 0.000000859 -0.000000780 0.000000735 0.000001410 0.000003421 -0.000000788 0.000001953 -0.000004580 0.000000016 0.000000202 -0.000001848 0.000000716 0.000001129 0.000000251 0.000000760 0.000001393 0.000000875 0.000000206 0.000001003 0.000001784 -0.000000479 -0.000000038 0.000000776 365.73986999999994 AuxInfo=1/0/N:19,18,20,17,21,22;8,3,1,2,13,7,16,4,12/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;2.3,3.3,4.3,5.4/rA:27nC3C3C3NHHBrCHHHNB4HHIC3C3C3C3C3C2HHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;/rC:.326,-1.0032,-.1287;-.0051,-1.1372,-1.4907;.5083,-.023,-2.1331;1.0938,.7199,-1.1891;1.6539,1.5602,-1.2846;.516,.2641,-3.18;-.8985,-2.5592,-2.2943;.0623,-1.9107,1.0166;-.5084,-2.7856,.6828;1.0154,-2.2396,1.4581;-.4998,-1.3865,1.8023;.9979,.1456,.0123;1.6495,.8095,1.2686;1.8887,1.9642,.9725;.9253,.6507,2.2254;3.6234,-.255,1.6883;3.3506,-1.844,-2.0563;2.9882,-1.8458,-3.4101;3.2169,-.7159,-4.1992;3.814,.4233,-3.6504;4.1878,.4394,-2.2996;3.9395,-.7,-1.559;3.1685,-2.7164,-1.4232;2.5197,-2.7319,-3.8463;2.9362,-.726,-5.2549;4.0017,1.2982,-4.2791;4.6649,1.317,-1.8539; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 75 C1[X(C10H12BBrIN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 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 0 365.73986999999994 AuxInfo=1/0/N:19,18,20,17,21,22;8,3,1,2,13,7,16,4,12/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;2.3,3.3,4.3,5.4/rA:27nC3C3C3NHHBrCHHHNB4HHIC3C3C3C3C3C2HHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;/rC:.326,-1.0032,-.1287;-.0051,-1.1373,-1.4907;.5083,-.023,-2.1331;1.0938,.7199,-1.1891;1.6539,1.5602,-1.2846;.516,.2641,-3.18;-.8985,-2.5592,-2.2943;.0623,-1.9107,1.0166;-.5084,-2.7856,.6828;1.0154,-2.2396,1.4581;-.4998,-1.3865,1.8023;.9979,.1456,.0123;1.6495,.8095,1.2686;1.8887,1.9642,.9725;.9253,.6507,2.2254;3.6234,-.255,1.6883;3.3506,-1.844,-2.0563;2.9882,-1.8458,-3.4101;3.2169,-.7159,-4.1992;3.814,.4233,-3.6504;4.1878,.4394,-2.2996;3.9395,-.7,-1.559;3.1685,-2.7164,-1.4232;2.5197,-2.7319,-3.8463;2.9362,-.726,-5.2549;4.0017,1.2982,-4.2791;4.6649,1.317,-1.8539; coments Redundant internal coordinates found in file. (old form). 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 12 12 12 14 1 1 79 12 1 1 1 14 11 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 3 0 1 1 1 2 3 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 24.5000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "55_p_PhI.chk" Berny optimization. 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 1 1 2 2 3 3 4 4 8 8 8 12 13 13 13 16 17 17 17 18 18 19 19 20 20 21 21 2 8 12 3 7 4 6 5 12 9 10 11 13 14 15 16 22 18 22 23 19 24 20 25 21 26 22 27 1.4081 1.4848 1.3383 1.3848 1.8617 1.3363 1.0856 1.0143 1.3351 1.0965 1.1007 1.0991 1.5632 1.2159 1.2105 2.2817 3.2929 1.4014 1.3794 1.0932 1.397 1.0932 1.3984 1.0925 1.4016 1.0936 1.3814 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 8 1 1 3 2 2 4 3 3 5 1 1 1 9 9 10 1 1 4 12 12 12 14 14 15 18 18 22 17 17 19 18 18 20 19 19 21 20 20 22 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 12 12 12 13 13 13 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 12 12 3 7 7 4 6 6 5 12 12 9 10 11 10 11 11 4 13 13 14 15 16 15 16 16 22 23 23 19 24 24 20 25 25 21 26 26 22 27 27 17 21 21 130.2484 107.5569 122.1811 106.5549 127.0927 126.3133 106.3837 131.5112 122.0777 129.4924 111.4112 118.7314 110.2004 109.7663 110.5334 109.5325 109.3892 107.3683 108.0901 131.1823 120.7054 106.8366 109.2814 108.0774 115.7741 108.5201 108.1193 117.366 121.0175 121.6162 120.153 119.8216 120.0242 120.4705 119.7582 119.7685 120.094 119.9597 119.9415 117.3397 121.2149 121.4432 115.2504 115.7526 124.5753 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 13 13 16 16 22 22 10 10 -1 -2 151.0274 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 89.7362 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 12 12 2 2 2 12 12 12 2 2 8 8 1 1 7 7 2 2 6 6 3 3 5 5 1 1 1 4 4 4 12 12 14 14 15 15 22 22 23 23 18 18 23 23 17 17 24 24 18 18 25 25 19 19 26 26 20 20 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 8 8 8 8 8 8 12 12 12 12 3 3 3 3 4 4 4 4 12 12 12 12 13 13 13 13 13 13 22 22 22 22 22 22 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 7 3 7 9 10 11 9 10 11 4 13 4 13 4 6 4 6 5 12 5 12 1 13 1 13 14 15 16 14 15 16 17 21 17 21 17 21 19 24 19 24 16 21 16 21 20 25 20 25 21 26 21 26 22 27 22 27 16 17 16 17 -178.3534 -0.5276 0.3024 178.1282 -2.0362 118.6795 -123.0705 179.4781 -59.8062 58.4438 0.0393 -178.2139 178.8271 0.5739 -0.5234 177.5532 -178.3712 -0.2945 173.4308 0.574 -4.8695 -177.7263 -0.3896 178.0814 -174.1069 4.3642 -165.5886 -39.633 77.8042 16.3426 142.2983 -100.2646 -36.7524 95.404 -143.7212 -11.5648 39.9805 172.1368 -0.4659 179.9319 179.3427 -0.2595 155.6682 0.3703 -24.1392 -179.4371 0.3119 179.7139 179.9134 -0.6847 -0.0324 179.1626 -179.4343 -0.2393 -0.0759 179.3969 -179.2711 0.2017 -155.2875 -0.1001 25.2409 -179.5717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00047 0.00090 0.00236 0.00427 0.00482 0.00636 0.00796 0.01343 0.01382 0.01487 0.01721 0.01870 0.02024 0.02234 0.02376 0.02501 0.02527 0.02804 0.03017 0.03113 0.03905 0.04266 0.05158 0.05384 0.05508 0.06138 0.06746 0.09563 0.09604 0.10287 0.10576 0.10630 0.11122 0.11234 0.11857 0.12122 0.12224 0.12804 0.13065 0.14100 0.15341 0.15881 0.17915 0.18573 0.19402 0.19922 0.20763 0.22833 0.23331 0.23668 0.26729 0.27342 0.28441 0.33983 0.34537 0.35188 0.35526 0.35870 0.36000 0.36214 0.36285 0.36483 0.38486 0.39917 0.41478 0.42481 0.43605 0.45442 0.47746 0.47930 0.49468 0.51206 0.52561 0.58984 1.05079 Angle between quadratic step and forces= 64.95 degrees. 1 2 3 0.00210757 0.00000525 0.00000000 0.00000443 0.00000014 0.00000014 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 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.66087 2.80590 2.52908 2.61697 3.51808 2.52527 2.05151 1.91682 2.52294 2.07216 2.07999 2.07706 2.95399 2.29764 2.28742 4.31171 6.22270 2.64835 2.60671 2.06590 2.63989 2.06576 2.64261 2.06447 2.64868 2.06660 2.61052 2.06713 2.27326 1.87722 2.13246 1.85973 2.21819 2.20458 1.85675 2.29530 2.13066 2.26007 1.94449 2.07225 1.92336 1.91578 1.92917 1.91170 1.90920 1.87393 1.88653 2.28956 2.10671 1.86465 1.90732 1.88631 2.02064 1.89403 1.88704 2.04842 2.11215 2.12260 2.09707 2.09128 2.09482 2.10261 2.09018 2.09036 2.09604 2.09369 2.09337 2.04796 2.11560 2.11958 2.01150 2.02026 2.17425 2.63593 1.56619 -3.11285 -0.00921 0.00528 3.10892 -0.03554 2.07135 -2.14798 3.13248 -1.04381 1.02004 0.00069 -3.11042 3.12112 0.01002 -0.00914 3.09889 -3.11316 -0.00514 3.02694 0.01002 -0.08499 -3.10191 -0.00680 3.10811 -3.03874 0.07617 -2.89007 -0.69173 1.35794 0.28523 2.48357 -1.74995 -0.64145 1.66511 -2.50841 -0.20184 0.69779 3.00435 -0.00813 3.14040 3.13012 -0.00453 2.71692 0.00646 -0.42131 -3.13177 0.00544 3.13660 3.14008 -0.01195 -0.00057 3.12698 -3.13172 -0.00418 -0.00133 3.13107 -3.12887 0.00352 -2.71028 -0.00175 0.44054 -3.13412 -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 -0.00000 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 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0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00003 0.00004 -0.00007 -0.00001 -0.00002 0.00012 0.00040 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00008 0.00007 0.00005 0.00006 -0.00028 0.00017 0.00001 -0.00004 0.00004 0.00005 0.00002 -0.00004 0.00009 -0.00007 -0.00004 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00064 0.00073 0.00002 -0.00051 0.00004 -0.00017 -0.00022 0.00009 0.00004 0.00559 0.00567 0.00596 0.00530 0.00538 0.00566 -0.00006 -0.00019 0.00017 0.00005 -0.00009 -0.00004 -0.00004 0.00001 0.00005 0.00005 0.00001 0.00001 0.00001 0.00012 0.00001 0.00011 0.00071 0.00086 0.00080 0.00058 0.00073 0.00066 -0.00125 -0.00099 -0.00089 -0.00063 -0.00104 -0.00079 -0.00001 -0.00000 -0.00000 -0.00000 0.00042 -0.00002 0.00041 -0.00002 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00005 -0.00011 0.00003 -0.00008 0.00006 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00003 0.00004 -0.00007 -0.00001 -0.00002 0.00012 0.00040 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00008 0.00007 0.00005 0.00006 -0.00028 0.00017 0.00001 -0.00004 0.00004 0.00005 0.00002 -0.00004 0.00009 -0.00007 -0.00004 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00064 0.00073 0.00002 -0.00051 0.00004 -0.00017 -0.00022 0.00009 0.00004 0.00559 0.00567 0.00596 0.00530 0.00538 0.00566 -0.00006 -0.00019 0.00017 0.00005 -0.00009 -0.00004 -0.00004 0.00001 0.00005 0.00005 0.00001 0.00001 0.00001 0.00012 0.00001 0.00011 0.00071 0.00086 0.00080 0.00058 0.00073 0.00066 -0.00125 -0.00099 -0.00089 -0.00063 -0.00104 -0.00079 -0.00001 -0.00000 -0.00000 -0.00000 0.00042 -0.00002 0.00041 -0.00002 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00005 -0.00011 0.00003 -0.00008 0.00006 2.66087 2.80593 2.52908 2.61697 3.51807 2.52527 2.05151 1.91682 2.52293 2.07216 2.07996 2.07709 2.95392 2.29763 2.28740 4.31183 6.22310 2.64835 2.60670 2.06590 2.63988 2.06576 2.64260 2.06447 2.64868 2.06660 2.61051 2.06712 2.27329 1.87722 2.13245 1.85973 2.21819 2.20457 1.85675 2.29529 2.13068 2.26008 1.94449 2.07225 1.92328 1.91586 1.92922 1.91177 1.90892 1.87410 1.88653 2.28952 2.10675 1.86470 1.90734 1.88626 2.02073 1.89396 1.88699 2.04841 2.11217 2.12260 2.09707 2.09128 2.09482 2.10261 2.09017 2.09036 2.09604 2.09369 2.09337 2.04795 2.11559 2.11961 2.01086 2.02099 2.17427 2.63542 1.56623 -3.11302 -0.00943 0.00537 3.10897 -0.02994 2.07702 -2.14202 3.13778 -1.03844 1.02570 0.00062 -3.11061 3.12130 0.01007 -0.00922 3.09885 -3.11320 -0.00513 3.02699 0.01007 -0.08498 -3.10190 -0.00679 3.10822 -3.03873 0.07628 -2.88935 -0.69086 1.35874 0.28581 2.48430 -1.74929 -0.64270 1.66413 -2.50930 -0.20247 0.69675 3.00357 -0.00814 3.14040 3.13012 -0.00453 2.71734 0.00644 -0.42089 -3.13179 0.00547 3.13662 3.14011 -0.01193 -0.00058 3.12696 -3.13173 -0.00419 -0.00133 3.13103 -3.12888 0.00348 -2.71039 -0.00172 0.44046 -3.13405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.009753 0.002107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.109373e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 318 A 300 A 300 556 318 76 75 1525.5022699093 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0253361021 0.000000 1.408074 0.000000 2.238676 1.384839 0.000000 2.164071 2.178877 1.336316 0.000000 3.109732 3.173452 2.130427 1.014338 0.000000 3.309504 2.255912 1.085612 2.122536 2.562630 0.000000 2.934368 1.861689 2.904688 3.992870 4.950072 3.279647 0.000000 1.484819 2.624694 3.698999 3.584601 4.458238 4.748351 3.507912 0.000000 2.128734 2.773847 4.073634 4.284795 5.237528 5.027028 3.011083 1.096539 0.000000 2.126402 3.309335 4.250504 3.971471 4.729532 5.294297 4.224389 1.100682 1.794703 0.000000 2.134865 3.339265 4.285184 3.990671 4.780241 5.346036 4.279785 1.099132 1.791851 1.772532 0.000000 1.338332 2.216013 2.206983 1.335080 2.028122 3.230644 4.028993 2.472357 3.363095 2.789252 2.791914 0.000000 2.643809 3.760447 3.683303 2.521367 2.661307 4.623019 5.525793 3.159472 4.233665 3.120087 3.118747 1.563182 0.000000 3.529918 4.390101 3.936921 2.617820 2.305010 4.692361 6.237143 4.284055 5.328287 4.320953 4.197761 2.241172 1.215860 0.000000 2.938766 4.227502 4.429930 3.419424 3.698447 5.434677 5.835888 2.960932 4.030280 2.991813 2.521931 2.271196 1.210450 2.055091 0.000000 3.838479 4.904132 4.935689 3.953406 4.001588 5.798805 6.451209 3.984246 4.948359 3.285311 4.277129 3.140539 2.281660 2.906313 2.896379 0.000000 3.683848 3.475683 3.376496 3.524022 3.881069 3.706961 4.315460 4.501124 4.825045 4.238004 5.470257 3.711190 4.581464 5.080649 5.517164 4.076921 0.000000 4.308684 3.625771 3.332154 3.886385 4.230640 3.258229 4.106167 5.306651 5.464533 5.267463 6.288574 4.431662 5.543700 5.910296 6.499777 5.378425 1.401445 0.000000 5.000905 4.230281 3.476468 3.953449 4.014779 3.048621 4.895210 6.211568 6.480376 6.258847 7.090976 4.837671 5.889028 5.974413 6.956670 5.919502 2.425364 1.396967 0.000000 5.157875 4.656786 3.664626 3.680416 3.399350 3.335196 5.739533 6.426811 6.910622 6.404688 7.184472 4.628501 5.388045 5.239488 6.551489 5.385022 2.810070 2.426585 1.398408 0.000000 4.659109 4.551994 3.712188 3.299191 2.950770 3.779910 5.904394 5.791372 6.430334 5.600133 6.491008 3.950523 4.394572 4.279879 5.582543 4.087114 2.444152 2.809617 2.426045 1.401622 0.000000 3.898120 3.969410 3.544213 3.201766 3.226149 3.908651 5.234870 4.809652 5.399942 4.474824 5.610488 3.440564 3.939369 4.208622 5.023203 3.292912 1.379411 2.375726 2.737307 2.377263 1.381428 0.000000 3.562350 3.545415 3.851622 4.020879 4.539010 4.359490 4.162173 4.031139 4.237826 3.628359 5.062475 3.868265 4.688865 5.411618 5.448153 3.993380 1.093228 2.176736 3.422051 3.903212 3.430220 2.163100 0.000000 4.649809 3.803440 3.783987 4.583452 5.072777 3.665250 3.757965 5.510001 5.448333 5.535451 6.544729 5.048186 6.281737 6.758074 7.130875 6.163150 2.163969 1.093155 2.162111 3.415959 3.902762 3.372808 2.508443 0.000000 5.759187 4.794788 4.016824 4.692082 4.757535 3.338069 5.179828 6.999604 7.166824 7.144567 7.876988 5.679816 6.824205 6.864050 7.867327 6.993055 3.413626 2.158702 1.092472 2.160106 3.414456 3.829754 4.324086 2.486210 0.000000 6.002764 5.455393 4.307549 4.282313 3.814148 3.798332 6.544521 7.338965 7.851019 7.372211 8.028383 5.363521 6.045572 5.699779 7.224450 6.177874 3.903611 3.415668 2.163085 1.093599 2.165781 3.375736 4.996779 4.315685 2.486954 0.000000 5.213992 5.288155 4.376225 3.681225 3.074017 4.481164 6.794897 6.312050 7.073107 6.077628 6.881200 4.278054 4.370396 4.014262 5.574012 4.012880 3.429320 3.903352 3.424920 2.179512 1.093876 2.163668 4.323604 4.996507 4.327786 2.514387 0.000000 C10H12BBrIN2(2) 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 0 365.73986999999994 AuxInfo=1/0/N:19,18,20,17,21,22;8,3,1,2,13,7,16,4,12/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;2.3,3.3,4.3,5.4/rA:27nC3C3C3NHHBrCHHHNB4HHIC3C3C3C3C3C2HHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;/rC:-.6822,-1.487,.4037;-1.8723,-.7451,.5304;-1.5999,.2909,1.408;-.3236,.1465,1.777;.2592,.7594,2.3371;-2.2123,1.115,1.7606;-3.4829,-1.0468,-.3532;-.3794,-2.6804,-.4263;-1.2741,-2.9962,-.976;.4257,-2.4438,-1.1386;-.0269,-3.509,.2039;.2395,-.9076,1.182;1.7449,-1.2515,1.4252;2.0907,-.6379,2.4163;1.8768,-2.4536,1.4777;2.9437,-.4834,-.3577;-.3324,1.719,-1.3767;-1.4919,2.4622,-1.1173;-1.4983,3.421,-.1013;-.3495,3.6537,.6613;.8202,2.9232,.4109;.7776,1.9848,-.6019;-.3148,.9578,-2.1611;-2.3945,2.2852,-1.708;-2.4043,3.9999,.0923;-.3597,4.4159,1.4455;1.732,3.0971,.9897; 0.4465180 0.2026754 0.1588650 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 317 317 317 317 317 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -3393.73207408235 -3393.73207408 1 0.7627 3.200955333145e+03 -1.104180700501e+04 2.921642663976e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572653968 LenY= 1572552403 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7627 Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open 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. Defaulting to unpruned grid for atomic number 53. 8096 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 81 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.04D-14 1.19D-09 XBig12= 2.12D+02 3.18D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.04D-14 1.19D-09 XBig12= 2.45D+01 8.04D-01. 81 vectors produced by pass 2 Test12= 4.04D-14 1.19D-09 XBig12= 5.88D-01 8.96D-02. 81 vectors produced by pass 3 Test12= 4.04D-14 1.19D-09 XBig12= 1.51D-02 1.45D-02. 81 vectors produced by pass 4 Test12= 4.04D-14 1.19D-09 XBig12= 2.42D-04 1.69D-03. 81 vectors produced by pass 5 Test12= 4.04D-14 1.19D-09 XBig12= 2.29D-06 1.86D-04. 81 vectors produced by pass 6 Test12= 4.04D-14 1.19D-09 XBig12= 1.98D-08 1.41D-05. 55 vectors produced by pass 7 Test12= 4.04D-14 1.19D-09 XBig12= 1.56D-10 1.40D-06. 13 vectors produced by pass 8 Test12= 4.04D-14 1.19D-09 XBig12= 1.39D-12 1.12D-07. 3 vectors produced by pass 9 Test12= 4.04D-14 1.19D-09 XBig12= 1.77D-14 1.96D-08. 1 vectors produced by pass 10 Test12= 4.04D-14 1.19D-09 XBig12= 2.94D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 639 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.118 -17.275 168.919 9.907 18.543 139.101 227.848 -14.315 186.037 13.206 31.167 183.082 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 C C C N H H Br C H H H N B H H I C C C C C C H H H H H 13 13 13 14 1 1 79 13 1 1 1 14 11 1 1 127 13 13 13 13 13 13 1 1 1 1 1 -0.00018 -0.00008 -0.00021 -0.00017 0.00002 0.00002 0.00014 -0.00001 -0.00000 0.00000 -0.00001 0.00075 -0.00050 -0.00001 0.00038 0.00004 0.00108 0.05488 -0.01170 0.05454 0.00166 0.59873 0.00960 0.00200 0.00097 0.00202 0.00945 -0.19924 -0.08515 -0.23567 -0.05651 0.09846 0.10527 0.15487 -0.00747 -0.00420 0.00134 -0.03001 0.24381 -0.72186 -0.02524 1.71552 0.03880 1.21220 61.69418 -13.15141 61.31809 1.86277 673.08310 42.91520 8.93966 4.32796 9.02548 42.22048 -0.07110 -0.03038 -0.08409 -0.02016 0.03513 0.03756 0.05526 -0.00267 -0.00150 0.00048 -0.01071 0.08700 -0.25758 -0.00900 0.61214 0.01384 0.43254 22.01402 -4.69275 21.87982 0.66468 240.17279 15.31321 3.18989 1.54432 3.22052 15.06532 -0.06646 -0.02840 -0.07861 -0.01885 0.03284 0.03511 0.05166 -0.00249 -0.00140 0.00045 -0.01001 0.08133 -0.24079 -0.00842 0.57224 0.01294 0.40435 20.57896 -4.38684 20.45351 0.62135 224.51636 14.31497 2.98195 1.44365 3.01058 14.08324 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 -0.000249 0.001021 0.001667 -0.001561 -0.002866 0.001660 0.000619 -0.000652 -0.000244 -0.001159 -0.000553 -0.002385 -0.001864 -0.001718 -0.001016 -0.001442 0.079196 0.021719 0.023586 0.012814 -0.009860 0.475218 0.003276 0.007067 0.000875 -0.004254 -0.008256 0.002330 0.000376 -0.000970 -0.001442 -0.002517 -0.001882 0.000361 0.002044 0.001182 0.002957 0.001421 0.002855 0.002311 -0.000213 0.001395 0.019670 -0.051417 0.000012 -0.012262 0.004592 -0.000672 -0.056678 -0.006317 -0.004868 -0.000671 0.002672 0.000568 -0.002080 -0.001397 -0.000697 0.003002 0.005384 0.000221 -0.000980 -0.001392 -0.000938 -0.001798 -0.000867 -0.000470 -0.000447 0.001932 -0.000379 -0.018228 -0.027780 -0.021731 -0.011324 -0.017406 0.010532 -0.418540 0.003041 -0.002198 -0.000203 0.001582 0.007689 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 0.002441 0.002447 0.002055 0.001873 0.000489 0.000937 0.001159 0.001238 0.001074 0.001042 0.000665 0.001398 -0.001200 -0.000964 -0.000161 -0.026859 -0.011297 -0.025355 -0.021794 -0.026496 -0.031694 -0.598868 0.007493 0.000327 -0.000591 -0.002056 0.004807 -0.000688 -0.001170 -0.002493 -0.004133 -0.002495 -0.002587 -0.000111 -0.000010 0.000091 0.000293 -0.000102 -0.001282 0.000625 0.000614 -0.000268 0.005595 0.060932 -0.015665 0.013105 -0.022789 0.004018 -0.244166 0.014448 0.005773 0.000838 -0.001884 0.007053 -0.001088 -0.001209 -0.001479 -0.004228 -0.002930 -0.000521 -0.000381 -0.000189 0.000116 0.000570 -0.000397 -0.005494 -0.002866 -0.002617 -0.001880 -0.008586 0.049071 -0.015112 0.036425 -0.008806 0.098530 0.065972 0.008458 0.000276 0.001930 0.007106 0.015165 0.1421 0.1532 0.9779 0.8507 -0.524 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AuxInfo=1/0/N:19,18,20,17,21,22;8,3,1,2,13,7,16,4,12/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;2.3,3.3,4.3,5.4/rA:27nC3C3C3NHHBrCHHHNB4HHIC3C3C3C3C3C2HHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;/rC:.326,-1.0032,-.1287;-.0051,-1.1372,-1.4907;.5083,-.023,-2.1331;1.0938,.7199,-1.1891;1.6539,1.5602,-1.2846;.516,.2641,-3.18;-.8985,-2.5592,-2.2943;.0623,-1.9107,1.0166;-.5084,-2.7856,.6828;1.0154,-2.2396,1.4581;-.4998,-1.3865,1.8023;.9979,.1456,.0123;1.6495,.8095,1.2686;1.8887,1.9642,.9725;.9253,.6507,2.2254;3.6234,-.255,1.6883;3.3506,-1.844,-2.0563;2.9882,-1.8458,-3.4101;3.2169,-.7159,-4.1992;3.814,.4233,-3.6504;4.1878,.4394,-2.2996;3.9395,-.7,-1.559;3.1685,-2.7164,-1.4232;2.5197,-2.7319,-3.8463;2.9362,-.726,-5.2549;4.0017,1.2982,-4.2791;4.6649,1.317,-1.8539; Gaussian 16 9-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 75 C1[X(C10H12BBrIN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 365.73986999999994 AuxInfo=1/0/N:19,18,20,17,21,22;8,3,1,2,13,7,16,4,12/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;2.3,3.3,4.3,5.4/rA:27nC3C3C3NHHBrCHHHNB4HHIC3C3C3C3C3C2HHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;/rC:.326,-1.0032,-.1287;-.0051,-1.1373,-1.4907;.5083,-.023,-2.1331;1.0938,.7199,-1.1891;1.6539,1.5602,-1.2846;.516,.2641,-3.18;-.8985,-2.5592,-2.2943;.0623,-1.9107,1.0166;-.5084,-2.7856,.6828;1.0154,-2.2396,1.4581;-.4998,-1.3865,1.8023;.9979,.1456,.0123;1.6495,.8095,1.2686;1.8887,1.9642,.9725;.9253,.6507,2.2254;3.6234,-.255,1.6883;3.3506,-1.844,-2.0563;2.9882,-1.8458,-3.4101;3.2169,-.7159,-4.1992;3.814,.4233,-3.6504;4.1878,.4394,-2.2996;3.9395,-.7,-1.559;3.1685,-2.7164,-1.4232;2.5197,-2.7319,-3.8463;2.9362,-.726,-5.2549;4.0017,1.2982,-4.2791;4.6649,1.317,-1.8539; chk=55_p_PhI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 14 1 1 79 12 1 1 1 14 11 1 1 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 1 1 3 0 1 1 1 2 3 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 24.5000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 2.7500000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "55_p_PhI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 762 A 669 A 669 1090 762 76 75 1525.5022699093 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0253361021 0.000000 1.408074 0.000000 2.238676 1.384839 0.000000 2.164071 2.178877 1.336316 0.000000 3.109732 3.173452 2.130427 1.014338 0.000000 3.309504 2.255912 1.085612 2.122536 2.562630 0.000000 2.934368 1.861689 2.904688 3.992870 4.950072 3.279647 0.000000 1.484819 2.624694 3.698999 3.584601 4.458238 4.748351 3.507912 0.000000 2.128734 2.773847 4.073634 4.284795 5.237528 5.027028 3.011083 1.096539 0.000000 2.126402 3.309335 4.250504 3.971471 4.729532 5.294297 4.224389 1.100682 1.794703 0.000000 2.134865 3.339265 4.285184 3.990671 4.780241 5.346036 4.279785 1.099132 1.791851 1.772532 0.000000 1.338332 2.216013 2.206983 1.335080 2.028122 3.230644 4.028993 2.472357 3.363095 2.789252 2.791914 0.000000 2.643809 3.760447 3.683303 2.521367 2.661307 4.623019 5.525793 3.159472 4.233665 3.120087 3.118747 1.563182 0.000000 3.529918 4.390101 3.936921 2.617820 2.305010 4.692361 6.237143 4.284055 5.328287 4.320953 4.197761 2.241172 1.215860 0.000000 2.938766 4.227502 4.429930 3.419424 3.698447 5.434677 5.835888 2.960932 4.030280 2.991813 2.521931 2.271196 1.210450 2.055091 0.000000 3.838479 4.904132 4.935689 3.953406 4.001588 5.798805 6.451209 3.984246 4.948359 3.285311 4.277129 3.140539 2.281660 2.906313 2.896379 0.000000 3.683848 3.475683 3.376496 3.524022 3.881069 3.706961 4.315460 4.501124 4.825045 4.238004 5.470257 3.711190 4.581464 5.080649 5.517164 4.076921 0.000000 4.308684 3.625771 3.332154 3.886385 4.230640 3.258229 4.106167 5.306651 5.464533 5.267463 6.288574 4.431662 5.543700 5.910296 6.499777 5.378425 1.401445 0.000000 5.000905 4.230281 3.476468 3.953449 4.014779 3.048621 4.895210 6.211568 6.480376 6.258847 7.090976 4.837671 5.889028 5.974413 6.956670 5.919502 2.425364 1.396967 0.000000 5.157875 4.656786 3.664626 3.680416 3.399350 3.335196 5.739533 6.426811 6.910622 6.404688 7.184472 4.628501 5.388045 5.239488 6.551489 5.385022 2.810070 2.426585 1.398408 0.000000 4.659109 4.551994 3.712188 3.299191 2.950770 3.779910 5.904394 5.791372 6.430334 5.600133 6.491008 3.950523 4.394572 4.279879 5.582543 4.087114 2.444152 2.809617 2.426045 1.401622 0.000000 3.898120 3.969410 3.544213 3.201766 3.226149 3.908651 5.234870 4.809652 5.399942 4.474824 5.610488 3.440564 3.939369 4.208622 5.023203 3.292912 1.379411 2.375726 2.737307 2.377263 1.381428 0.000000 3.562350 3.545415 3.851622 4.020879 4.539010 4.359490 4.162173 4.031139 4.237826 3.628359 5.062475 3.868265 4.688865 5.411618 5.448153 3.993380 1.093228 2.176736 3.422051 3.903212 3.430220 2.163100 0.000000 4.649809 3.803440 3.783987 4.583452 5.072777 3.665250 3.757965 5.510001 5.448333 5.535451 6.544729 5.048186 6.281737 6.758074 7.130875 6.163150 2.163969 1.093155 2.162111 3.415959 3.902762 3.372808 2.508443 0.000000 5.759187 4.794788 4.016824 4.692082 4.757535 3.338069 5.179828 6.999604 7.166824 7.144567 7.876988 5.679816 6.824205 6.864050 7.867327 6.993055 3.413626 2.158702 1.092472 2.160106 3.414456 3.829754 4.324086 2.486210 0.000000 6.002764 5.455393 4.307549 4.282313 3.814148 3.798332 6.544521 7.338965 7.851019 7.372211 8.028383 5.363521 6.045572 5.699779 7.224450 6.177874 3.903611 3.415668 2.163085 1.093599 2.165781 3.375736 4.996779 4.315685 2.486954 0.000000 5.213992 5.288155 4.376225 3.681225 3.074017 4.481164 6.794897 6.312050 7.073107 6.077628 6.881200 4.278054 4.370396 4.014262 5.574012 4.012880 3.429320 3.903352 3.424920 2.179512 1.093876 2.163668 4.323604 4.996507 4.327786 2.514387 0.000000 C10H12BBrIN2(2) 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 0 365.73986999999994 AuxInfo=1/0/N:19,18,20,17,21,22;8,3,1,2,13,7,16,4,12/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;2.3,3.3,4.3,5.4/rA:27nC3C3C3NHHBrCHHHNB4HHIC3C3C3C3C3C2HHHHH/rB:s1;s2;s3;s4;s3;s2;s1;s8;s8;s8;s1s4;s12;s13;s13;s13;;s17;s18;s19;s20;s17s21;s17;s18;s19;s20;s21;/rC:-.6822,-1.487,.4037;-1.8723,-.7451,.5304;-1.5999,.2909,1.408;-.3236,.1465,1.777;.2592,.7594,2.3371;-2.2123,1.115,1.7606;-3.4829,-1.0468,-.3532;-.3794,-2.6804,-.4263;-1.2741,-2.9962,-.976;.4257,-2.4438,-1.1386;-.0269,-3.509,.2039;.2395,-.9076,1.182;1.7449,-1.2515,1.4252;2.0907,-.6379,2.4163;1.8768,-2.4536,1.4777;2.9437,-.4834,-.3577;-.3324,1.719,-1.3767;-1.4919,2.4622,-1.1173;-1.4983,3.421,-.1013;-.3495,3.6537,.6613;.8202,2.9232,.4109;.7776,1.9848,-.6019;-.3148,.9578,-2.1611;-2.3945,2.2852,-1.708;-2.4043,3.9999,.0923;-.3597,4.4159,1.4455;1.732,3.0971,.9897; 0.4465180 0.2026754 0.1588650 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 753 753 753 753 753 MxSgAt= 27 MxSgA2= 27. 1 open 1 1 1 -3394.33047596321 -3394.39919948153 -0.068723518322 -3394.61165053099 -0.212451049455 -3394.61216727629 -0.000516745306 -3394.61222595487 -0.000058678578 -3394.61223725932 -0.000011304448 -3394.61223816500 -0.000000905684 -3394.61223835576 -0.000000190761 -3394.61223840891 -0.000000053147 -3394.61223844330 -0.000000034393 -3394.61223846882 -0.000000025512 -3394.61223847830 -0.000000009481 -3394.61223848137 -0.000000003076 -3394.61223848166 -0.000000000285 -3394.61223848178 -0.000000000126 -3394.61223848 15 0.7624 3.203820490269e+03 -1.104609660011e+04 2.922186937555e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571686456 LenY= 1571105050 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7624 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 C C C N H H Br C H H H N B H H I C C C C C C H H H H H 13 13 13 14 1 1 79 13 1 1 1 14 11 1 1 127 13 13 13 13 13 13 1 1 1 1 1 -0.00009 -0.00006 -0.00009 -0.00016 0.00001 0.00003 0.00009 -0.00001 -0.00000 -0.00000 -0.00001 0.00061 -0.00021 -0.00001 0.00042 0.00008 0.00841 0.04118 -0.00550 0.04107 0.00870 0.40459 0.00955 0.00255 0.00099 0.00257 0.00938 -0.09810 -0.06272 -0.09891 -0.05302 0.05988 0.11770 0.10451 -0.01422 -0.00448 -0.01344 -0.03842 0.19653 -0.29699 -0.02805 1.87016 0.07281 9.45320 46.29897 -6.18246 46.17241 9.78379 454.84088 42.66601 11.41978 4.43870 11.47645 41.93811 -0.03500 -0.02238 -0.03529 -0.01892 0.02137 0.04200 0.03729 -0.00507 -0.00160 -0.00480 -0.01371 0.07013 -0.10597 -0.01001 0.66732 0.02598 3.37314 16.52062 -2.20606 16.47547 3.49110 162.29854 15.22429 4.07486 1.58384 4.09508 14.96456 -0.03272 -0.02092 -0.03299 -0.01769 0.01997 0.03926 0.03486 -0.00474 -0.00149 -0.00448 -0.01282 0.06556 -0.09906 -0.00936 0.62382 0.02429 3.15325 15.44367 -2.06225 15.40146 3.26352 151.71859 14.23185 3.80923 1.48059 3.82813 13.98905 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 -0.000248 0.000976 0.001628 -0.001566 -0.002877 0.001632 0.000615 -0.000641 -0.000243 -0.001137 -0.000540 -0.002352 -0.001874 -0.001712 -0.000995 -0.002005 0.084271 0.023739 0.023492 0.016211 -0.012446 0.505018 0.002529 0.006666 0.001098 -0.004011 -0.008249 0.002342 0.000399 -0.000929 -0.001419 -0.002437 -0.001863 0.000396 0.002033 0.001180 0.002925 0.001407 0.002823 0.002396 -0.000200 0.001384 0.020333 -0.054656 0.000027 -0.012089 0.003707 0.000395 -0.060271 -0.006017 -0.004665 -0.000729 0.002464 0.000327 -0.002094 -0.001375 -0.000698 0.002985 0.005313 0.000231 -0.001011 -0.001392 -0.000937 -0.001788 -0.000867 -0.000471 -0.000521 0.001912 -0.000389 -0.018328 -0.029615 -0.023766 -0.011404 -0.019917 0.012052 -0.444747 0.003489 -0.002001 -0.000370 0.001548 0.007922 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 0.002389 0.002450 0.002051 0.001805 0.000476 0.000960 0.001136 0.001215 0.001060 0.001015 0.000660 0.001300 -0.001192 -0.000985 -0.000164 -0.026928 -0.010939 -0.028844 -0.021836 -0.029641 -0.033195 -0.637329 0.007885 0.000380 -0.000842 -0.001857 0.005330 -0.000662 -0.001186 -0.002454 -0.004054 -0.002450 -0.002587 -0.000086 -0.000002 0.000093 0.000300 -0.000100 -0.001140 0.000621 0.000613 -0.000282 0.005814 0.064040 -0.017015 0.012908 -0.023268 0.002205 -0.255221 0.014572 0.005615 0.000787 -0.001629 0.007689 -0.001070 -0.001245 -0.001488 -0.004169 -0.002959 -0.000552 -0.000455 -0.000181 0.000118 0.000571 -0.000392 -0.005465 -0.002832 -0.002566 -0.001890 -0.009078 0.049032 -0.013759 0.036040 -0.008252 0.102867 0.074596 0.008844 0.000478 0.002050 0.006924 0.015071 0.1293 0.1573 0.9791 0.8553 -0.5172 -0.0298 0.5017 0.8413 -0.2014 -0.0024 -0.0017 0.004 -0.316 -0.224 0.54 -0.113 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0.2044 0.3594 0.9322 -0.0435 -0.0014 -0.0011 0.0025 -0.19 -0.147 0.337 -0.068 -0.053 0.12 -0.063 -0.049 0.112 8 C 13 -0.1903 0.0405 0.9809 0.8617 -0.4718 0.1866 0.4703 0.8808 0.0549 -0.001 -8.0E-4 0.0018 -0.507 -0.429 0.936 -0.181 -0.153 0.334 -0.169 -0.143 0.312 9 H 1 -0.3046 -0.0483 0.9512 0.9238 -0.2582 0.2827 0.232 0.9649 0.1233 -0.0019 -0.0013 0.0032 -1.021 -0.709 1.73 -0.364 -0.253 0.617 -0.34 -0.237 0.577 10 H 1 -0.0497 0.1786 0.9827 0.9561 -0.276 0.0985 0.2888 0.9444 -0.1571 -9.0E-4 -7.0E-4 0.0017 -0.498 -0.395 0.893 -0.178 -0.141 0.319 -0.166 -0.132 0.298 11 H 1 0.0723 0.5861 0.807 0.9814 -0.186 0.0471 0.1777 0.7886 -0.5886 -0.0045 -0.0027 0.0072 -0.175 -0.102 0.278 -0.063 -0.037 0.099 -0.058 -0.034 0.093 12 N 14 0.5138 0.5347 0.6709 0.8321 -0.1203 -0.5413 -0.2087 0.8364 -0.5068 -0.0023 -0.0021 0.0044 -0.394 -0.361 0.755 -0.141 -0.129 0.269 -0.132 -0.12 0.252 13 B 11 0.6939 0.6575 0.2937 0.695 -0.5047 -0.5121 0.1885 -0.5594 0.8071 -0.0024 -0.0014 0.0038 -1.273 -0.773 2.046 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 BPR 2024-09-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-3394.6122385 S2=0.762364 S2-1=0. S2A=0.750096 RMSD=8.516e-09 Dipole=-1.4851023,0.0471263,-2.135488 Quadrupole=-3.8470075,5.6394783,-1.7924709,1.2702263,-4.1135371,-7.9564442 PG=C01 [X(C10H12B1Br1I1N2)] 0 0.326034867 -1.0032153867 -0.1286593474 0 -0.0051233104 -1.1372496541 -1.4906583427 0 0.508265736 -0.0230163923 -2.1330721174 0 1.0937757482 0.7199031678 -1.1891499856 0 1.6538591628 1.5601813821 -1.2846493695 0 0.5159999683 0.2640535919 -3.1800124934 0 -0.8985066247 -2.5591970694 -2.2942851249 0 0.0622819272 -1.9107151231 1.0165767064 0 -0.5083626942 -2.7855699425 0.6828219159 0 1.0153888236 -2.239583994 1.458089191 0 -0.4997524364 -1.3865292354 1.8023487584 0 0.9978930755 0.1456406713 0.0122938122 0 1.6494530578 0.8095131095 1.2685900977 0 1.888745461 1.964231692 0.9724821305 0 0.9252551708 0.6507490203 2.2254188994 0 3.6234192452 -0.2550341546 1.6883172808 0 3.3506128439 -1.84397607 -2.0562959547 0 2.9882162403 -1.8457510818 -3.4100738368 0 3.2169221411 -0.7159310105 -4.1991985262 0 3.814014156 0.4233038813 -3.6504088219 0 4.1877712883 0.4394057522 -2.2996345689 0 3.9395376587 -0.7000005138 -1.5590426736 0 3.168457205 -2.7164294368 -1.4232139138 0 2.5196631594 -2.7318629954 -3.8462517366 0 2.9361607364 -0.7260217389 -5.2549285804 0 4.0016539133 1.298204932 -4.279137019 0 4.66491092 1.3170185291 -1.8538787996