Gaussian 16 GINC-BERON06 GRUFOR coments ES64L-G16RevC.02 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 49 49 216 (5D, 7F) def2SVP 57 57 C1[X(C5H10BIN4)] C1[X(C5H10BIN4)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 253.79577 0 1 AuxInfo=1/0/N:4,5,11,12,2,1,21,3,6,19,17/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,5.3,6.4/rA:21nB4C3NC3C3NHHHHCCHHHHNHNHI/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s11;s11;s1s12;s17;s1s11;s19;s1;/rC:-.6238,.0002,.0001;.8754,.0002,0;1.7389,-1.0841,-.048;3.058,-.6775,-.0298;3.0582,.6773,.0297;1.7392,1.0842,.048;1.4124,-2.0377,-.0884;3.8883,-1.3761,-.0606;3.8887,1.3756,.0604;1.4131,2.038,.0886;-2.956,-.7168,.2743;-2.9561,.7166,-.2746;-3.7969,1.3164,.1109;-3.0709,.6799,-1.3727;-3.0713,-.6802,1.3723;-3.7965,-1.3168,-.1116;-1.5693,1.2936,.0742;-2.2345,2.0117,.2788;-1.5689,-1.2936,-.0738;-2.2338,-2.012,-.2781;-.545,.1265,-2.2049; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=87_I.log chk=87_I.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 11 12 14 12 12 14 1 1 1 1 12 12 1 1 1 1 14 1 14 1 127 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 126.9004000 3 0 2 0 0 2 1 1 1 1 0 0 1 1 1 1 2 1 2 1 5 -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 /NFS_R1/Userdata/grufor/SOFTWARE/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 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 12 12 12 17 19 2 17 19 21 3 6 4 7 5 8 6 9 10 12 15 16 19 13 14 17 18 20 1.4992 1.6038 1.6039 2.21 1.387 1.387 1.3805 1.0088 1.3561 1.0855 1.3805 1.0855 1.0088 1.5348 1.1046 1.1025 1.542 1.1025 1.1046 1.542 1.0 1.0 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 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 2 2 2 17 17 19 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 12 15 15 16 11 11 11 13 13 14 1 12 1 11 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 19 19 17 19 21 19 21 21 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 15 16 19 16 19 19 13 14 17 14 17 17 12 18 11 20 126.1217 126.1013 87.9531 107.777 91.2056 91.2104 128.5064 128.5236 102.97 111.3619 122.6118 126.0262 107.1531 122.7487 130.0982 107.1536 130.0979 122.7485 111.3615 122.6136 126.0249 108.9342 112.5226 105.5837 106.6401 109.3115 113.7787 112.528 108.9328 105.5759 106.6395 113.7799 109.3148 102.587 73.5477 102.585 73.544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 1 1 1 1 17 19 17 19 18 20 18 20 12 11 12 11 -1 -1 -2 -2 176.1347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.1291 169.0469 169.0695 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 17 17 19 19 21 21 2 19 21 2 17 21 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 15 15 15 16 16 16 19 19 19 12 12 15 15 16 16 11 11 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 2 2 2 2 2 2 17 17 17 19 19 19 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 17 17 17 17 17 17 3 6 3 6 3 6 12 12 12 11 11 11 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 13 14 17 13 14 17 13 14 17 1 20 1 20 1 20 1 18 1 18 1 18 179.2576 -0.7434 -0.738 179.2611 -90.7435 89.2555 167.9065 -12.0973 79.5608 167.9362 -12.06 -103.7146 -179.9896 -0.1216 0.0111 179.8792 -179.9908 -0.1079 0.0084 179.8913 -0.0266 179.993 -179.8892 0.1304 0.0305 -179.9882 -179.9911 -0.0098 -0.0249 -179.9029 179.9921 0.1141 -49.3178 -167.3529 75.3488 68.7158 -49.3193 -166.6176 -166.617 75.3479 -41.9504 32.2205 -136.8491 -84.8239 106.1065 156.0995 -12.97 32.2422 -136.8047 156.1231 -12.9237 -84.798 106.1551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 228 A 216 A 387 228 794.4767045025 21 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 54 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00161 0.00329 0.00426 0.00855 0.01310 0.01602 0.01712 0.01729 0.02216 0.02359 0.02686 0.03662 0.04231 0.04717 0.04942 0.05429 0.05650 0.06138 0.07872 0.08012 0.08209 0.08427 0.09192 0.10454 0.11386 0.13962 0.14290 0.15874 0.16020 0.17419 0.19007 0.22460 0.22871 0.24697 0.26737 0.27227 0.28280 0.30709 0.31720 0.33131 0.33246 0.33445 0.33643 0.35033 0.35357 0.35427 0.40012 0.42033 0.44902 0.46228 0.47611 0.48017 0.49789 0.50528 0.54876 0.74570 -7.01522648e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.98611 2.63056 2.68910 8.24080 2.54918 2.51480 2.59836 1.91299 2.57993 2.05093 2.58006 2.05242 2.05220 2.92210 2.08874 2.08094 2.76661 2.07980 2.08766 2.74796 1.93185 1.90745 2.17211 2.18607 1.27431 1.92468 0.89955 2.82178 2.21925 2.21257 1.85124 1.92656 2.16425 2.19175 1.84671 2.14231 2.29415 1.86906 2.29053 2.12357 1.93120 2.17275 2.17738 1.93090 1.94761 1.81905 1.87523 1.93441 1.95764 1.94909 1.93414 1.81792 1.87195 1.95737 1.93461 1.91363 2.11621 1.88434 2.04445 4.02984 3.92879 3.28388 3.61692 -2.98942 0.13249 0.12199 -3.03929 -3.04832 0.07359 3.04172 -0.07359 3.11368 3.01434 -0.15379 -0.03982 3.12219 0.01681 -0.00299 -3.10837 -3.12219 -0.04354 0.00307 3.08173 0.00178 -3.13629 3.10646 -0.03161 0.00013 -3.13595 3.13777 0.00169 -0.00202 -3.08047 3.13470 0.05625 -0.36926 -2.45513 1.74683 1.71760 -0.36827 -2.44949 -2.44926 1.74805 -0.33317 0.29952 2.96579 -1.77809 0.88817 2.40916 -1.20776 0.25424 -3.02964 2.36482 -0.91906 -1.82666 1.17265 -0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00005 0.00004 -0.00007 0.00001 0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 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 0.00004 -0.00057 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00004 -0.00004 -0.00000 0.00000 0.00003 0.00000 -0.00000 0.00004 0.00001 0.00001 0.00010 -0.00010 0.00006 -0.00001 0.00002 0.00006 -0.00003 0.00003 0.00000 -0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00006 0.00007 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00005 -0.00001 -0.00003 -0.00006 -0.00004 0.00009 -0.00000 -0.00052 -0.00053 -0.00051 -0.00052 -0.00017 -0.00018 0.00006 0.00006 -0.00036 -0.00009 -0.00008 -0.00110 -0.00000 -0.00005 0.00001 -0.00004 0.00002 0.00005 0.00001 0.00004 -0.00002 -0.00000 0.00002 0.00005 0.00003 -0.00005 0.00000 -0.00007 -0.00002 -0.00005 0.00004 0.00002 -0.00007 -0.00007 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 0.00008 0.00008 0.00010 0.00011 0.00010 0.00010 -0.00000 -0.00009 -0.00002 -0.00011 -0.00001 -0.00011 -0.00001 0.00005 -0.00011 -0.00043 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00000 -0.00003 0.00000 -0.00007 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00009 0.00006 -0.00004 0.00004 -0.00005 -0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00007 -0.00008 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00001 -0.00000 0.00003 -0.00003 -0.00004 0.00000 0.00003 0.00001 0.00004 -0.00006 0.00005 -0.00001 0.00003 -0.00006 -0.00006 -0.00008 0.00005 0.00012 -0.00014 0.00017 0.00003 -0.00028 0.00035 0.00026 0.00026 0.00017 0.00035 0.00026 -0.00001 0.00007 -0.00001 0.00007 -0.00001 -0.00022 -0.00004 -0.00012 0.00003 -0.00005 0.00003 -0.00003 -0.00004 -0.00010 -0.00001 -0.00002 0.00008 0.00007 -0.00002 0.00016 -0.00000 0.00017 0.00004 0.00010 -0.00011 -0.00005 0.00003 0.00005 0.00012 0.00003 0.00005 0.00012 0.00000 0.00002 0.00009 -0.00006 0.00022 -0.00008 0.00019 -0.00011 0.00016 -0.00010 -0.00013 0.00000 -0.00003 -0.00003 -0.00006 -0.00001 0.00004 -0.00007 -0.00100 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00012 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00005 0.00003 -0.00001 0.00001 -0.00004 0.00002 0.00003 -0.00003 0.00005 -0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00004 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00007 0.00006 0.00002 -0.00001 -0.00005 0.00001 0.00002 0.00001 0.00002 -0.00005 0.00006 -0.00001 0.00003 -0.00006 -0.00007 -0.00013 0.00004 0.00009 -0.00020 0.00013 0.00013 -0.00028 -0.00016 -0.00026 -0.00025 -0.00035 0.00018 0.00008 0.00005 0.00012 -0.00037 -0.00001 -0.00009 -0.00132 -0.00004 -0.00017 0.00004 -0.00009 0.00005 0.00002 -0.00003 -0.00006 -0.00003 -0.00002 0.00010 0.00011 0.00001 0.00011 0.00000 0.00010 0.00001 0.00005 -0.00007 -0.00004 -0.00004 -0.00002 0.00005 -0.00003 -0.00000 0.00006 -0.00005 -0.00002 0.00004 0.00002 0.00030 0.00002 0.00030 -0.00001 0.00027 -0.00010 -0.00022 -0.00001 -0.00014 -0.00004 -0.00017 2.98609 2.63060 2.68903 8.23980 2.54915 2.51481 2.59835 1.91299 2.57994 2.05093 2.58004 2.05242 2.05208 2.92210 2.08874 2.08094 2.76662 2.07980 2.08766 2.74801 1.93188 1.90744 2.17212 2.18603 1.27433 1.92471 0.89952 2.82183 2.21925 2.21258 1.85123 1.92657 2.16429 2.19171 1.84671 2.14232 2.29414 1.86906 2.29052 2.12360 1.93121 2.17267 2.17744 1.93091 1.94759 1.81900 1.87524 1.93443 1.95765 1.94911 1.93409 1.81798 1.87195 1.95740 1.93455 1.91356 2.11608 1.88438 2.04454 4.02964 3.92892 3.28401 3.61664 -2.98958 0.13222 0.12173 -3.03965 -3.04814 0.07367 3.04177 -0.07347 3.11330 3.01433 -0.15388 -0.04114 3.12215 0.01664 -0.00295 -3.10846 -3.12214 -0.04352 0.00304 3.08167 0.00175 -3.13631 3.10657 -0.03149 0.00014 -3.13584 3.13777 0.00178 -0.00201 -3.08043 3.13463 0.05621 -0.36931 -2.45515 1.74688 1.71757 -0.36827 -2.44943 -2.44931 1.74803 -0.33313 0.29954 2.96609 -1.77807 0.88847 2.40914 -1.20750 0.25415 -3.02986 2.36480 -0.91920 -1.82670 1.17248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.001276 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.391679e-08 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 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 12 12 12 17 19 2 17 19 21 3 6 4 7 5 8 6 9 10 12 15 16 19 13 14 17 18 20 1.5802 1.392 1.423 4.3608 1.349 1.3308 1.375 1.0123 1.3652 1.0853 1.3653 1.0861 1.086 1.5463 1.1053 1.1012 1.464 1.1006 1.1047 1.4542 1.0223 1.0094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 17 17 19 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 12 15 15 16 11 11 11 13 13 14 1 12 1 11 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 19 19 17 19 21 19 21 21 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 15 16 19 16 19 19 13 14 17 14 17 17 12 18 11 20 124.4526 125.2526 73.0126 110.276 51.5402 161.6761 127.1538 126.7707 106.0681 110.3836 124.0026 125.5779 105.8089 122.7454 131.4453 107.0894 131.238 121.6719 110.6496 124.4892 124.7546 110.6321 111.5896 104.2237 107.4429 110.8335 112.1645 111.6745 110.8181 104.1592 107.2548 112.1488 110.8451 109.6429 121.2498 107.9646 117.1385 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 1 1 1 17 19 17 18 20 18 12 11 12 -1 -1 -2 230.8927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 225.1031 188.1526 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 17 17 19 19 21 21 2 19 21 2 17 21 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 15 15 15 16 16 16 19 19 19 12 12 15 15 16 16 11 11 13 13 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 2 2 2 2 2 2 17 17 17 19 19 19 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 17 17 17 17 17 3 6 3 6 3 6 12 12 12 11 11 11 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 13 14 17 13 14 17 13 14 17 1 20 1 20 1 20 1 18 1 18 1 -171.2811 7.591 6.9892 -174.1387 -174.6557 4.2164 174.2778 -4.2165 178.4005 172.7091 -8.8114 -2.2815 178.8884 0.9632 -0.1714 -178.0966 -178.8884 -2.4946 0.1761 176.5699 0.102 -179.6961 177.9872 -1.8109 0.0072 -179.6768 179.7808 0.0967 -0.1159 -176.4981 179.6049 3.2227 -21.1572 -140.6687 100.0861 98.411 -21.1005 -140.3457 -140.3325 100.156 -19.0892 17.1613 169.927 -101.8772 50.8885 138.0345 -69.1998 14.5672 -173.5854 135.494 -52.6585 -104.6597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0141437943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.79577 AuxInfo=1/0/N:4,5,11,12,2,1,21,3,6,19,17/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,5.3,6.4/rA:21nB4C3NC3C3NHHHHCCHHHHNHNHI/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s11;s11;s1s12;s17;s1s11;s19;s1;/rC:-.6238,.0002,.0001;.8754,.0002,0;1.7389,-1.0841,-.048;3.058,-.6775,-.0298;3.0582,.6773,.0297;1.7392,1.0842,.048;1.4124,-2.0377,-.0884;3.8882,-1.3762,-.0606;3.8887,1.3756,.0604;1.4131,2.038,.0886;-2.956,-.7168,.2743;-2.9561,.7166,-.2746;-3.7969,1.3164,.1109;-3.0709,.6799,-1.3727;-3.0713,-.6801,1.3723;-3.7965,-1.3168,-.1116;-1.5693,1.2936,.0742;-2.2345,2.0117,.2789;-1.5689,-1.2936,-.0738;-2.2338,-2.012,-.2781;-.545,.1265,-2.2049; 0.000000 1.499176 0.000000 2.600061 1.386956 0.000000 3.743830 2.285673 1.380498 0.000000 3.743909 2.285669 2.202080 1.356133 0.000000 2.600249 1.386956 2.170434 2.202089 1.380500 0.000000 2.882220 2.109347 1.008766 2.135769 3.177079 3.141955 0.000000 4.717708 3.312933 2.169161 1.085472 2.216672 3.268579 2.562841 0.000000 4.717838 3.312930 3.268570 2.216670 1.085473 2.169162 4.219577 2.754435 0.000000 2.882566 2.109362 3.141960 3.177081 2.135758 1.008764 4.079504 4.219576 2.562821 0.000000 2.455226 3.907464 4.720194 6.021802 6.178498 5.033836 4.578108 6.884045 7.160514 5.168326 0.000000 2.455206 3.907487 5.033509 6.178422 6.022133 4.720689 5.167631 7.160302 6.884558 4.579023 1.534848 0.000000 3.437078 4.855434 6.035984 7.140488 6.885404 5.541388 6.198994 8.145042 7.686022 5.259803 2.206343 1.102509 0.000000 2.886974 4.233107 5.291523 6.419471 6.287524 5.031782 5.397663 7.374170 7.139566 4.907713 2.162457 1.104648 1.770099 0.000000 2.887198 4.233443 5.031708 6.287653 6.420003 5.292248 4.907155 7.139531 7.374859 5.398677 1.104644 2.162474 2.470634 3.063374 0.000000 3.437023 4.855255 5.540647 6.884780 7.140321 6.036133 5.258628 7.685159 8.145008 6.199569 1.102511 2.206279 2.642667 2.470538 1.770105 0.000000 1.603831 2.766700 4.075809 5.030730 4.668590 3.315207 4.473771 6.077034 5.458582 3.073870 2.450437 1.542029 2.228098 2.173690 2.799441 3.436517 0.000000 2.591900 3.714136 5.047579 5.944559 5.464013 4.087001 5.461890 7.005732 6.159961 3.652596 2.822265 1.582528 1.718422 2.280542 3.023558 3.697523 1.000000 0.000000 1.603880 2.766494 3.314457 4.667921 5.030405 4.075790 3.072773 5.457741 6.076780 4.474079 1.542049 2.450580 3.436667 2.799569 2.173662 2.228103 2.591418 3.390015 0.000000 2.591988 3.713906 4.086068 5.463117 5.944112 5.047540 3.651214 6.158795 7.005361 5.462258 1.582484 2.822569 3.697758 3.024098 2.280112 1.718464 3.390113 4.062071 1.000000 0.000000 2.210000 2.625823 3.366544 4.284741 4.275493 3.348142 3.604818 5.148708 5.133134 3.570376 3.559512 3.144445 4.165824 2.716456 4.452971 4.127635 2.757812 3.546451 2.757949 3.337340 0.000000 C5H10BIN4 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 0 253.79577 AuxInfo=1/0/N:4,5,11,12,2,1,21,3,6,19,17/E:(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,5.3,6.4/rA:21nB4C3NC3C3NHHHHCCHHHHNHNHI/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s11;s11;s1s12;s17;s1s11;s19;s1;/rC:-.2467,-.9715,.0521;1.2378,-.7628,.0434;2.0968,-.715,-1.0445;3.4017,-.5045,-.6461;3.397,-.4136,.7069;2.0894,-.5702,1.1211;1.7771,-.8259,-1.9949;4.2263,-.4357,-1.3487;4.2169,-.2512,1.3996;1.7629,-.5503,2.0753;-2.5111,-1.6449,-.6166;-2.6013,-.9467,.7472;-3.3863,-1.3768,1.3909;-2.8672,.1139,.59;-2.4731,-2.7375,-.4581;-3.3913,-1.4483,-1.2508;-1.1852,-1.0333,1.3513;-1.8224,-1.248,2.0914;-1.1803,-1.173,-1.2364;-1.8602,-1.1438,-1.9691;-.4762,1.2233,-.0667; 1.1526450 0.5881401 0.4844194 -14.53090 -14.53079 -14.38640 -14.37571 -10.40647 -10.36650 -10.36584 -10.30632 -10.30319 -6.90707 -6.87639 -4.89572 -4.88579 -4.88507 -1.93070 -1.92774 -1.92697 -1.91839 -1.91833 -1.15514 -1.02367 -0.97081 -0.90607 -0.89295 -0.78781 -0.76555 -0.73891 -0.73093 -0.68314 -0.64311 -0.62415 -0.60981 -0.56907 -0.56652 -0.56299 -0.55355 -0.54698 -0.47103 -0.45780 -0.44618 -0.43111 -0.40804 -0.38871 -0.37745 -0.34152 -0.30184 -0.26622 -0.23597 -0.21959 0.03281 0.08060 0.11424 0.14449 0.14586 0.15871 0.16172 0.17301 0.18068 0.19595 0.20139 0.21343 0.21847 0.24619 0.25357 0.26024 0.28897 0.30084 0.30388 0.33035 0.33827 0.35744 0.39418 0.40414 0.41112 0.41190 0.44215 0.47995 0.50076 0.50629 0.51574 0.52409 0.53508 0.54004 0.54272 0.55111 0.55471 0.58213 0.58401 0.59017 0.61505 0.62514 0.63849 0.65139 0.67403 0.70134 0.71196 0.72168 0.72779 0.74174 0.74528 0.74957 0.76673 0.78318 0.79644 0.80518 0.80944 0.82149 0.83944 0.84745 0.88512 0.89359 0.90757 0.93237 0.95016 0.98117 1.01885 1.02997 1.04970 1.07555 1.08589 1.10591 1.12930 1.15692 1.16129 1.18407 1.21028 1.22266 1.24768 1.25320 1.28135 1.30557 1.33174 1.35219 1.36121 1.36432 1.37541 1.43357 1.50216 1.53959 1.54811 1.55536 1.57992 1.64560 1.66230 1.66974 1.68279 1.71642 1.74347 1.76397 1.77923 1.78775 1.79239 1.79757 1.85077 1.87593 1.88511 1.90161 1.95136 1.96532 1.96860 1.97616 1.99988 2.00734 2.02957 2.03716 2.05212 2.09193 2.09253 2.10904 2.13649 2.15915 2.20161 2.21916 2.25262 2.26973 2.33087 2.35395 2.37691 2.40079 2.41678 2.45034 2.50513 2.52026 2.52926 2.55751 2.57037 2.68831 2.69440 2.71741 2.74094 2.77629 2.78128 2.78621 2.82234 2.83512 2.83882 2.89762 2.91264 2.92527 2.92668 2.97910 3.03282 3.08225 3.10226 3.13016 3.14123 3.16859 3.37294 3.54707 3.59065 3.67696 3.68629 18.94331 19.12775 19.40506 56.82058 1-A. 4.5398 -3.1486 0.3180 5.5339 -62.8663 -94.8123 -76.1258 -0.1634 0.0672 0.0338 15.0685 -16.8775 1.8090 -0.1634 0.0672 0.0338 25.9110 64.1998 -1.0660 -11.7706 5.4398 -0.9487 11.8812 9.8377 0.3149 3.2386 -1689.0389 -724.1393 -358.2531 -13.7175 2.3897 -32.1617 -7.3427 3.0023 -3.8544 -468.4535 -305.5420 -193.1286 3.3512 -4.6130 -10.8760 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.79577 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,19,17;21/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;/rA:21nBC3NC3C3NHHHHCCHHHHNHNHI0/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s11;s11;s1s12;s17;s1s11;s19;;/rC:-.8307,-.2118,-.0327;.7477,-.1434,.001;1.599,-1.1336,.3394;2.9008,-.7059,.2252;2.8306,.591,-.1956;1.5068,.9013,-.3203;1.3064,-2.0656,.6051;3.7501,-1.3451,.4444;3.6093,1.3141,-.4198;1.1251,1.848,-.6908;-3.0223,-.9024,.3837;-3.0336,.3339,-.545;-3.721,1.1113,-.1784;-3.3639,.0577,-1.5624;-3.3875,-.6354,1.3922;-3.6718,-1.7042,-.001;-1.6511,.7845,-.5543;-1.38,1.6546,-1.0175;-1.6155,-1.3053,.4291;-1.359,-2.0063,1.1086;.3098,3.6881,-1.6161; 0.000000 1.580181 0.000000 2.625163 1.348966 0.000000 3.772826 2.236604 1.374993 0.000000 3.751758 2.217322 2.185705 1.365243 0.000000 2.604909 1.330776 2.141123 2.196239 1.365308 0.000000 2.900098 2.090888 1.012309 2.129563 3.165690 3.114277 0.000000 4.742894 3.264172 2.163994 1.085304 2.236798 3.265368 2.552729 0.000000 4.710820 3.238918 3.257164 2.235700 1.086095 2.144954 4.216161 2.799553 0.000000 2.915661 2.141727 3.189991 3.242583 2.175746 1.085977 4.126573 4.286555 2.555354 0.000000 2.335262 3.864571 4.627233 5.928395 6.068076 4.925619 4.487695 6.787045 7.038234 5.091221 0.000000 2.326639 3.850226 4.939322 6.073826 5.880236 4.581311 5.090799 7.058061 6.716076 4.428240 1.546310 0.000000 3.182110 4.644958 5.797423 6.878431 6.572224 5.233988 5.998470 7.889135 7.337124 4.928526 2.204415 1.100582 0.000000 2.971533 4.403405 5.446713 6.559343 6.365895 5.096960 5.569417 7.523541 7.177092 4.910880 2.196764 1.104740 1.775678 0.000000 2.957512 4.390527 5.120662 6.395976 6.533678 5.408152 4.969668 7.235082 7.485930 5.556064 1.105311 2.194831 2.372546 3.034838 0.000000 3.209367 4.686925 5.312455 6.651747 6.898260 5.805875 5.027943 7.443841 7.893014 6.008672 1.101186 2.203809 2.821510 2.374191 1.778768 0.000000 1.392035 2.631262 3.878269 4.852659 4.500167 3.168755 4.267807 5.891087 5.288742 2.976102 2.367641 1.454156 2.128992 2.116204 2.969826 3.253114 0.000000 2.180583 2.966023 4.299971 5.043925 4.419935 3.063913 4.867185 6.119851 5.036554 2.533752 3.346448 2.168415 2.545466 2.604430 3.883340 4.191264 1.022290 0.000000 1.423009 2.667891 3.220292 4.560398 4.873754 3.896069 3.024322 5.365712 5.905970 4.325340 1.464029 2.376329 3.262255 2.980085 2.125119 2.138323 2.309899 3.302882 0.000000 2.191319 3.022409 3.178492 4.540580 5.098934 4.325330 2.713213 5.194321 6.168072 4.925888 2.123763 3.318899 4.117623 3.926049 2.464624 2.582900 3.261750 4.233511 1.009381 0.000000 4.360844 4.181794 5.360492 5.423137 4.238405 3.298250 6.247547 6.435315 4.237207 2.215123 6.014572 4.855600 4.995434 5.165210 6.435244 6.894795 3.661079 2.710910 5.729192 6.529533 0.000000 C5H10BIN4 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 0 253.79577 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,19,17;21/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;/rA:21nBC3NC3C3NHHHHCCHHHHNHNHI0/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s11;s11;s1s12;s17;s1s11;s19;;/rC:1.9526,-.4005,-.002;1.503,1.1143,.0069;2.2972,2.2004,-.0894;1.5419,3.3492,-.0696;.2446,2.9396,.0451;.2573,1.5751,.0905;3.3031,2.1586,-.1952;1.9787,4.3403,-.1404;-.6826,3.5031,.0934;-.629,.9486,.126;3.2799,-2.313,.1828;1.8359,-2.7161,-.196;1.4487,-3.5079,.4632;1.7944,-3.1016,-1.2304;3.5029,-2.599,1.2269;4.0216,-2.8106,-.4614;1.078,-1.4812,-.0731;.0606,-1.4712,-.1727;3.2999,-.8576,.0259;4.1112,-.3681,.374;-2.4081,-.3659,.0082; 0.7807663 0.3875204 0.2603112 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= 228 228 228 228 228 MxSgAt= 21 MxSgA2= 21. 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= 227 227 227 227 227 MxSgAt= 21 MxSgA2= 21. 1 1.78607901e+00 -1.23874587e+00 1.25110636e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 6 7 6 6 7 1 1 1 1 6 6 1 1 1 1 7 1 7 1 53 -0.114353956 0.001604378 -0.028233106 0.083342650 -0.000878222 0.020392245 -0.018571927 0.024102198 0.010679491 -0.001051790 0.002331560 -0.002723158 -0.001027078 -0.002011060 -0.002842436 -0.018114256 -0.024469356 0.008654731 -0.003033205 -0.002329633 -0.000329623 -0.000895937 -0.000356230 -0.000661641 -0.000883343 0.000418326 -0.000625233 -0.002669975 0.002255779 -0.000689014 0.016830674 0.039940770 0.021591805 0.013865258 -0.038061652 -0.013844232 0.002322790 0.003074776 0.004946633 -0.002254164 0.000076119 -0.001394057 -0.005087053 0.001328680 0.002464317 0.001975234 -0.002716822 -0.005014154 -0.033772541 -0.064529529 0.008795382 0.042412392 0.047350741 0.039272342 -0.034312457 0.057714426 0.070492271 0.045556450 -0.049026663 -0.030667844 0.029722235 0.004181414 -0.100264721 0.114353956 0.031984125 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) Closed 1 1 1 -737.847952573666 -737.847953480825 -0.000000907159 -737.847953539619 -0.000000058795 -737.847953543153 -0.000000003533 -737.847953544666 -0.000000001513 -737.847953544720 -0.000000000055 -737.847953544747 -0.000000000027 -737.847953545 7 5.489519942647e+02 -3.090553501045e+03 1.084983816394e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572754312 LenY= 1572701887 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. (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT18209.100S 2024-09-22T18:10:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B C N C C N H H H H C C H H H H N H N H I 0.000590 0.301953 -0.156441 0.051002 0.051376 -0.158131 0.181461 0.067609 0.067499 0.181579 0.060530 0.010989 0.020219 0.036476 0.016375 0.021417 -0.347318 0.111611 -0.365070 0.121354 -0.275078 -0.00000 -14.57190 -14.53741 -14.45054 -14.43241 -10.41073 -10.39117 -10.38245 -10.34345 -10.33565 -6.87958 -6.83721 -4.85137 -4.84909 -4.84793 -1.88612 -1.88556 -1.88450 -1.88248 -1.88241 -1.19403 -1.05001 -1.03433 -0.94949 -0.91152 -0.81561 -0.79501 -0.76305 -0.70969 -0.70014 -0.67198 -0.66254 -0.62062 -0.60279 -0.59282 -0.58225 -0.57550 -0.56497 -0.53709 -0.49576 -0.49385 -0.47696 -0.45659 -0.45431 -0.41229 -0.36623 -0.31086 -0.26250 -0.25013 -0.24478 0.00771 0.06218 0.07959 0.12535 0.14283 0.16018 0.16686 0.17387 0.18356 0.18980 0.20133 0.20648 0.22126 0.23086 0.24481 0.24806 0.25643 0.28005 0.29195 0.30115 0.33129 0.37695 0.37973 0.39526 0.40923 0.42663 0.44279 0.46312 0.49672 0.51427 0.52374 0.53032 0.54262 0.55572 0.56127 0.56379 0.56891 0.57591 0.58635 0.59931 0.60769 0.61322 0.61459 0.62310 0.64270 0.66790 0.67864 0.68083 0.68598 0.69775 0.70758 0.71770 0.72126 0.73998 0.75303 0.76115 0.77488 0.79746 0.80213 0.80966 0.82418 0.83562 0.84824 0.86977 0.89786 0.92269 0.95370 0.96570 0.98289 1.00108 1.01735 1.03555 1.04686 1.09401 1.11915 1.13067 1.15737 1.19214 1.21253 1.22128 1.22610 1.26160 1.27459 1.32644 1.33305 1.34468 1.37329 1.40206 1.41258 1.46041 1.47215 1.56050 1.63059 1.64400 1.64900 1.67482 1.72230 1.75093 1.76552 1.77930 1.79341 1.81872 1.82526 1.84672 1.87001 1.87451 1.88502 1.90930 1.91184 1.93482 1.93805 1.96742 1.97764 1.98075 1.98512 1.99731 2.02945 2.03153 2.05879 2.06805 2.07487 2.11088 2.16566 2.16993 2.20637 2.28537 2.30392 2.31582 2.39219 2.39922 2.40630 2.42613 2.43260 2.51171 2.52182 2.54754 2.56562 2.65285 2.69632 2.71194 2.72482 2.75702 2.76783 2.78035 2.80434 2.83805 2.87700 2.89476 2.90898 2.93137 2.97874 3.00258 3.03513 3.05006 3.07706 3.12531 3.15086 3.22777 3.35886 3.45216 3.52076 3.65181 3.65352 18.87966 18.94792 19.05930 56.66325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B C N C C N H H H H C C H H H H N H N H I -0.047040 0.222935 -0.132540 0.034753 0.071117 -0.104382 0.176397 0.075843 0.088746 0.150766 0.070817 0.086906 0.048538 0.044397 0.038101 0.037508 -0.190266 0.155355 -0.254729 0.127951 -0.701173 -0.00000 4.90910022e+00 2.10928775e+00 8.07108614e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.4777 5.3613 0.2051 13.5823 -83.4144 -62.4394 -90.5140 3.5538 1.3814 -0.4309 -4.6251 16.3499 -11.7247 3.5538 1.3814 -0.4309 30.6479 37.8170 0.5372 9.1426 26.9765 6.8295 -31.0669 -9.1046 -2.6259 -4.0304 -2371.8373 -1453.6565 -123.4854 116.3538 30.0649 97.1401 -9.2317 1.1439 0.1598 -598.3351 -465.3113 -330.1384 -10.4835 -11.0404 6.5157 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -737.8479535 8.325E-9 1.604E-5 9.8684199,-3.0508952,-6.8175247,-5.6281261,2.3573128,-3.4794145 C01 [X(C5H10B1I1N4)] 0.790108 -4.8335085 2.1372409 -0.000016603 -0.000043496 0.000037118 0.000001120 -0.000001372 0.000003861 -0.000018595 0.000016713 -0.000019294 -0.000004159 -0.000014971 0.000002530 -0.000010553 0.000015122 0.000008783 0.000000343 0.000053092 -0.000031731 0.000005274 -0.000005007 0.000004493 0.000000038 -0.000000687 0.000001678 0.000003677 -0.000007572 -0.000004031 0.000010695 -0.000040645 0.000021744 -0.000009919 -0.000006272 -0.000010690 0.000000187 0.000005298 0.000018412 -0.000003655 0.000000036 -0.000003699 0.000004758 -0.000000607 -0.000002105 -0.000001360 0.000004577 0.000003117 -0.000004304 0.000003033 -0.000002086 0.000030141 0.000016484 -0.000020084 -0.000007930 0.000019898 -0.000010814 0.000003054 0.000015638 0.000000374 0.000008569 0.000003075 -0.000012554 0.000009223 -0.000032339 0.000014977 253.79577 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,19,17;21/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;/rA:21nBC3NC3C3NHHHHCCHHHHNHNHI0/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s11;s11;s1s12;s17;s1s11;s19;;/rC:-.8307,-.2118,-.0327;.7477,-.1434,.001;1.599,-1.1336,.3394;2.9008,-.7059,.2252;2.8306,.591,-.1956;1.5068,.9013,-.3203;1.3064,-2.0656,.6051;3.7501,-1.3451,.4444;3.6093,1.3141,-.4198;1.1251,1.848,-.6908;-3.0223,-.9024,.3837;-3.0336,.3339,-.545;-3.721,1.1113,-.1784;-3.3639,.0577,-1.5624;-3.3875,-.6354,1.3922;-3.6718,-1.7042,-.001;-1.6511,.7845,-.5543;-1.38,1.6546,-1.0175;-1.6155,-1.3053,.4291;-1.359,-2.0063,1.1086;.3098,3.6881,-1.6161; Gaussian 16 GINC-BERON06 GRUFOR coments ES64L-G16RevC.02 57 C1[X(C5H10BIN4)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.79577 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,19,17;21/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;/rA:21nBC3NC3C3NHHHHCCHHHHNHNHI0/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s11;s11;s1s12;s17;s1s11;s19;;/rC:-.8307,-.2118,-.0327;.7477,-.1434,.001;1.599,-1.1336,.3394;2.9008,-.7059,.2252;2.8306,.591,-.1956;1.5068,.9013,-.3203;1.3064,-2.0656,.6051;3.7501,-1.3451,.4444;3.6093,1.3141,-.4198;1.1251,1.848,-.6908;-3.0223,-.9024,.3837;-3.0336,.3339,-.545;-3.721,1.1113,-.1784;-3.3639,.0577,-1.5624;-3.3875,-.6354,1.3922;-3.6718,-1.7042,-.001;-1.6511,.7845,-.5543;-1.38,1.6546,-1.0175;-1.6155,-1.3053,.4291;-1.359,-2.0063,1.1086;.3098,3.6881,-1.6161; 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 11 12 14 12 12 14 1 1 1 1 12 12 1 1 1 1 14 1 14 1 127 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 126.9004000 3 0 2 0 0 2 1 1 1 1 0 0 1 1 1 1 2 1 2 1 5 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 5830.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "87_I.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 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 12 12 12 17 19 2 17 19 21 3 6 4 7 5 8 6 9 10 12 15 16 19 13 14 17 18 20 1.5802 1.392 1.423 4.3608 1.349 1.3308 1.375 1.0123 1.3652 1.0853 1.3653 1.0861 1.086 1.5463 1.1053 1.1012 1.464 1.1006 1.1047 1.4542 1.0223 1.0094 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 2 2 2 17 17 19 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 12 15 15 16 11 11 11 13 13 14 1 12 1 11 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 19 19 17 19 21 19 21 21 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 15 16 19 16 19 19 13 14 17 14 17 17 12 18 11 20 124.4526 125.2526 73.0126 110.276 51.5402 161.6761 127.1538 126.7707 106.0681 110.3836 124.0026 125.5779 105.8089 122.7454 131.4453 107.0894 131.238 121.6719 110.6496 124.4892 124.7546 110.6321 111.5896 104.2237 107.4429 110.8335 112.1645 111.6745 110.8181 104.1592 107.2548 112.1488 110.8451 109.6429 121.2498 107.9646 117.1385 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 A38 A39 A40 A41 1 1 1 1 17 19 17 19 18 20 18 20 12 11 12 11 -1 -1 -2 -2 230.8927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 225.1031 188.1526 207.2343 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 17 17 19 19 21 21 2 19 21 2 17 21 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 15 15 15 16 16 16 19 19 19 12 12 15 15 16 16 11 11 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 2 2 2 2 2 2 17 17 17 19 19 19 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 17 17 17 17 17 17 3 6 3 6 3 6 12 12 12 11 11 11 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 13 14 17 13 14 17 13 14 17 1 20 1 20 1 20 1 18 1 18 1 18 -171.2811 7.591 6.9892 -174.1387 -174.6557 4.2164 174.2778 -4.2165 178.4005 172.7091 -8.8114 -2.2815 178.8884 0.9632 -0.1714 -178.0966 -178.8884 -2.4946 0.1761 176.5699 0.102 -179.6961 177.9872 -1.8109 0.0072 -179.6768 179.7808 0.0967 -0.1159 -176.4981 179.6049 3.2227 -21.1572 -140.6687 100.0861 98.411 -21.1005 -140.3457 -140.3325 100.156 -19.0892 17.1613 169.927 -101.8772 50.8885 138.0345 -69.1998 14.5672 -173.5854 135.494 -52.6585 -104.6597 67.1878 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. 0.00060 0.00160 0.00307 0.00448 0.00779 0.00835 0.00955 0.01245 0.01311 0.01656 0.01797 0.02129 0.03838 0.04568 0.04596 0.04965 0.05311 0.05528 0.05829 0.06094 0.07522 0.07590 0.08966 0.09561 0.09943 0.10557 0.10800 0.11005 0.11272 0.11663 0.15494 0.16823 0.20592 0.23720 0.24019 0.24472 0.25090 0.26736 0.28746 0.32269 0.32865 0.33538 0.34134 0.36260 0.37424 0.37955 0.38428 0.38672 0.42746 0.43370 0.44407 0.46494 0.48429 0.48783 0.50532 0.58703 0.66542 Angle between quadratic step and forces= 76.49 degrees. 1 2 0.00025344 0.00000009 0.00000007 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.98611 2.63056 2.68910 8.24080 2.54918 2.51480 2.59836 1.91299 2.57993 2.05093 2.58006 2.05242 2.05220 2.92210 2.08874 2.08094 2.76661 2.07980 2.08766 2.74796 1.93185 1.90745 2.17211 2.18607 1.27431 1.92468 0.89955 2.82178 2.21925 2.21257 1.85124 1.92656 2.16425 2.19175 1.84671 2.14231 2.29415 1.86906 2.29053 2.12357 1.93120 2.17275 2.17738 1.93090 1.94761 1.81905 1.87523 1.93441 1.95764 1.94909 1.93414 1.81792 1.87195 1.95737 1.93461 1.91363 2.11621 1.88434 2.04445 4.02984 3.92879 3.28388 3.61692 -2.98942 0.13249 0.12199 -3.03929 -3.04832 0.07359 3.04172 -0.07359 3.11368 3.01434 -0.15379 -0.03982 3.12219 0.01681 -0.00299 -3.10837 -3.12219 -0.04354 0.00307 3.08173 0.00178 -3.13629 3.10646 -0.03161 0.00013 -3.13595 3.13777 0.00169 -0.00202 -3.08047 3.13470 0.05625 -0.36926 -2.45513 1.74683 1.71760 -0.36827 -2.44949 -2.44926 1.74805 -0.33317 0.29952 2.96579 -1.77809 0.88817 2.40916 -1.20776 0.25424 -3.02964 2.36482 -0.91906 -1.82666 1.17265 -0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00005 0.00004 -0.00007 0.00001 0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 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 0.00000 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 0.00006 -0.00010 -0.00067 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00000 -0.00019 -0.00002 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00004 0.00004 -0.00003 -0.00013 0.00010 -0.00004 0.00003 -0.00010 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00009 -0.00010 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00002 -0.00005 0.00004 0.00001 0.00000 -0.00008 0.00002 0.00000 0.00004 0.00002 -0.00007 0.00006 -0.00001 0.00007 -0.00007 -0.00011 -0.00010 0.00005 0.00022 -0.00021 0.00028 0.00021 -0.00073 -0.00001 -0.00016 -0.00026 -0.00041 0.00014 -0.00001 -0.00028 -0.00006 -0.00045 0.00020 -0.00002 -0.00102 -0.00007 -0.00033 0.00006 -0.00020 0.00006 0.00016 -0.00006 0.00003 -0.00004 -0.00007 0.00024 0.00021 -0.00000 0.00021 0.00003 0.00024 0.00004 -0.00005 -0.00015 -0.00024 -0.00029 -0.00024 -0.00015 -0.00026 -0.00021 -0.00012 -0.00025 -0.00021 -0.00012 0.00008 0.00081 0.00011 0.00085 0.00006 0.00079 0.00011 -0.00009 0.00021 0.00000 0.00020 -0.00000 0.00001 0.00006 -0.00010 -0.00067 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00003 -0.00000 -0.00019 -0.00002 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00004 0.00004 -0.00003 -0.00013 0.00010 -0.00004 0.00003 -0.00010 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00009 -0.00010 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00002 -0.00005 0.00004 0.00001 0.00000 -0.00008 0.00002 0.00000 0.00004 0.00002 -0.00007 0.00006 -0.00001 0.00007 -0.00007 -0.00011 -0.00010 0.00005 0.00022 -0.00021 0.00028 0.00021 -0.00073 -0.00001 -0.00016 -0.00026 -0.00041 0.00014 -0.00001 -0.00028 -0.00006 -0.00045 0.00020 -0.00002 -0.00102 -0.00007 -0.00033 0.00006 -0.00020 0.00006 0.00016 -0.00006 0.00003 -0.00004 -0.00007 0.00024 0.00021 -0.00000 0.00021 0.00003 0.00024 0.00004 -0.00005 -0.00015 -0.00024 -0.00029 -0.00024 -0.00015 -0.00026 -0.00021 -0.00012 -0.00025 -0.00021 -0.00012 0.00008 0.00081 0.00011 0.00085 0.00006 0.00079 0.00011 -0.00009 0.00021 0.00000 0.00020 -0.00000 2.98612 2.63063 2.68899 8.24013 2.54914 2.51482 2.59835 1.91299 2.57995 2.05093 2.58002 2.05242 2.05201 2.92208 2.08875 2.08094 2.76660 2.07980 2.08767 2.74800 1.93189 1.90743 2.17198 2.18617 1.27427 1.92471 0.89944 2.82174 2.21928 2.21256 1.85122 1.92658 2.16434 2.19165 1.84671 2.14234 2.29414 1.86905 2.29050 2.12361 1.93122 2.17269 2.17742 1.93090 1.94761 1.81897 1.87525 1.93441 1.95768 1.94910 1.93407 1.81798 1.87194 1.95744 1.93454 1.91352 2.11611 1.88439 2.04468 4.02963 3.92907 3.28409 3.61619 -2.98943 0.13233 0.12173 -3.03970 -3.04818 0.07358 3.04144 -0.07365 3.11323 3.01455 -0.15381 -0.04084 3.12213 0.01648 -0.00293 -3.10857 -3.12213 -0.04338 0.00301 3.08176 0.00174 -3.13635 3.10670 -0.03140 0.00013 -3.13574 3.13780 0.00193 -0.00198 -3.08052 3.13455 0.05601 -0.36955 -2.45538 1.74668 1.71734 -0.36848 -2.44962 -2.44952 1.74784 -0.33329 0.29960 2.96660 -1.77798 0.88902 2.40922 -1.20697 0.25436 -3.02973 2.36503 -0.91906 -1.82645 1.17264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.001082 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.031672e-08 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 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 11 12 12 12 17 19 2 17 19 21 3 6 4 7 5 8 6 9 10 12 15 16 19 13 14 17 18 20 1.5802 1.392 1.423 4.3608 1.349 1.3308 1.375 1.0123 1.3652 1.0853 1.3653 1.0861 1.086 1.5463 1.1053 1.1012 1.464 1.1006 1.1047 1.4542 1.0223 1.0094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 17 17 19 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 12 15 15 16 11 11 11 13 13 14 1 12 1 11 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 17 17 19 19 17 19 21 19 21 21 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 15 16 19 16 19 19 13 14 17 14 17 17 12 18 11 20 124.4526 125.2526 73.0126 110.276 51.5402 161.6761 127.1538 126.7707 106.0681 110.3836 124.0026 125.5779 105.8089 122.7454 131.4453 107.0894 131.238 121.6719 110.6496 124.4892 124.7546 110.6321 111.5896 104.2237 107.4429 110.8335 112.1645 111.6745 110.8181 104.1592 107.2548 112.1488 110.8451 109.6429 121.2498 107.9646 117.1385 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 1 1 1 17 19 17 18 20 18 12 11 12 -1 -1 -2 230.8927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 225.1031 188.1526 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 17 17 19 19 21 21 2 19 21 2 17 21 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 15 15 15 16 16 16 19 19 19 12 12 15 15 16 16 11 11 13 13 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 2 2 2 2 2 2 17 17 17 19 19 19 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 17 17 17 17 17 3 6 3 6 3 6 12 12 12 11 11 11 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 13 14 17 13 14 17 13 14 17 1 20 1 20 1 20 1 18 1 18 1 -171.2811 7.591 6.9892 -174.1387 -174.6557 4.2164 174.2778 -4.2165 178.4005 172.7091 -8.8114 -2.2815 178.8884 0.9632 -0.1714 -178.0966 -178.8884 -2.4946 0.1761 176.5699 0.102 -179.6961 177.9872 -1.8109 0.0072 -179.6768 179.7808 0.0967 -0.1159 -176.4981 179.6049 3.2227 -21.1572 -140.6687 100.0861 98.411 -21.1005 -140.3457 -140.3325 100.156 -19.0892 17.1613 169.927 -101.8772 50.8885 138.0345 -69.1998 14.5672 -173.5854 135.494 -52.6585 -104.6597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 228 A 216 A 216 387 228 49 49 718.7834342313 21 21 21 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 -0.0136973900 0.000000 1.580181 0.000000 2.625163 1.348966 0.000000 3.772826 2.236604 1.374993 0.000000 3.751758 2.217322 2.185705 1.365243 0.000000 2.604909 1.330776 2.141123 2.196239 1.365308 0.000000 2.900098 2.090888 1.012309 2.129563 3.165690 3.114277 0.000000 4.742894 3.264172 2.163994 1.085304 2.236798 3.265368 2.552729 0.000000 4.710820 3.238918 3.257164 2.235700 1.086095 2.144954 4.216161 2.799553 0.000000 2.915661 2.141727 3.189991 3.242583 2.175746 1.085977 4.126573 4.286555 2.555354 0.000000 2.335262 3.864571 4.627233 5.928395 6.068076 4.925619 4.487695 6.787045 7.038234 5.091221 0.000000 2.326639 3.850226 4.939322 6.073826 5.880236 4.581311 5.090799 7.058061 6.716076 4.428240 1.546310 0.000000 3.182110 4.644958 5.797423 6.878431 6.572224 5.233988 5.998470 7.889135 7.337124 4.928526 2.204415 1.100582 0.000000 2.971533 4.403405 5.446713 6.559343 6.365895 5.096960 5.569417 7.523541 7.177092 4.910880 2.196764 1.104740 1.775678 0.000000 2.957512 4.390527 5.120662 6.395976 6.533678 5.408152 4.969668 7.235082 7.485930 5.556064 1.105311 2.194831 2.372546 3.034838 0.000000 3.209367 4.686925 5.312455 6.651747 6.898260 5.805875 5.027943 7.443841 7.893014 6.008672 1.101186 2.203809 2.821510 2.374191 1.778768 0.000000 1.392035 2.631262 3.878269 4.852659 4.500167 3.168755 4.267807 5.891087 5.288742 2.976102 2.367641 1.454156 2.128992 2.116204 2.969826 3.253114 0.000000 2.180583 2.966023 4.299971 5.043925 4.419935 3.063913 4.867185 6.119851 5.036554 2.533752 3.346448 2.168415 2.545466 2.604430 3.883340 4.191264 1.022290 0.000000 1.423009 2.667891 3.220292 4.560398 4.873754 3.896069 3.024322 5.365712 5.905970 4.325340 1.464029 2.376329 3.262255 2.980085 2.125119 2.138323 2.309899 3.302882 0.000000 2.191319 3.022409 3.178492 4.540580 5.098934 4.325330 2.713213 5.194321 6.168072 4.925888 2.123763 3.318899 4.117623 3.926049 2.464624 2.582900 3.261750 4.233511 1.009381 0.000000 4.360844 4.181794 5.360492 5.423137 4.238405 3.298250 6.247547 6.435315 4.237207 2.215123 6.014572 4.855600 4.995434 5.165210 6.435244 6.894795 3.661079 2.710910 5.729192 6.529533 0.000000 C5H10BIN4 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 0 253.79577 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,19,17;21/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;/rA:21nBC3NC3C3NHHHHCCHHHHNHNHI0/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s11;s11;s1s12;s17;s1s11;s19;;/rC:1.9526,-.4005,-.002;1.503,1.1143,.0069;2.2972,2.2004,-.0894;1.5419,3.3492,-.0696;.2446,2.9396,.0451;.2573,1.5751,.0905;3.3031,2.1586,-.1952;1.9787,4.3403,-.1404;-.6826,3.5031,.0934;-.629,.9486,.126;3.2799,-2.313,.1828;1.8359,-2.7161,-.196;1.4487,-3.5079,.4632;1.7944,-3.1016,-1.2304;3.5029,-2.599,1.2269;4.0216,-2.8106,-.4614;1.078,-1.4812,-.0731;.0606,-1.4712,-.1727;3.2999,-.8576,.0259;4.1112,-.3681,.374;-2.4081,-.3659,.0082; 0.7807663 0.3875204 0.2603112 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= 227 227 227 227 227 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -737.847953544739 -737.847953545 1 5.489519953099e+02 -3.090553503567e+03 1.084983817871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572754312 LenY= 1572701887 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. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6287 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567078735. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.24D-14 1.52D-09 XBig12= 6.11D+01 4.34D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.24D-14 1.52D-09 XBig12= 6.84D+00 5.53D-01. 63 vectors produced by pass 2 Test12= 1.24D-14 1.52D-09 XBig12= 1.08D-01 5.73D-02. 63 vectors produced by pass 3 Test12= 1.24D-14 1.52D-09 XBig12= 1.42D-03 6.24D-03. 63 vectors produced by pass 4 Test12= 1.24D-14 1.52D-09 XBig12= 1.31D-05 5.88D-04. 63 vectors produced by pass 5 Test12= 1.24D-14 1.52D-09 XBig12= 6.57D-08 5.18D-05. 58 vectors produced by pass 6 Test12= 1.24D-14 1.52D-09 XBig12= 3.42D-10 3.56D-06. 16 vectors produced by pass 7 Test12= 1.24D-14 1.52D-09 XBig12= 1.77D-12 1.67D-07. 3 vectors produced by pass 8 Test12= 1.24D-14 1.52D-09 XBig12= 8.63D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 455 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.061 2.149 140.494 0.115 0.917 68.298 144.839 5.623 139.493 -1.039 0.995 83.822 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT1342.300S 2024-09-22T18:12:15.000 -14.57190 -14.53741 -14.45054 -14.43242 -10.41073 -10.39117 -10.38245 -10.34345 -10.33565 -6.87958 -6.83721 -4.85137 -4.84909 -4.84793 -1.88612 -1.88556 -1.88450 -1.88248 -1.88241 -1.19403 -1.05001 -1.03433 -0.94949 -0.91152 -0.81561 -0.79501 -0.76305 -0.70969 -0.70014 -0.67198 -0.66254 -0.62062 -0.60279 -0.59282 -0.58225 -0.57550 -0.56497 -0.53709 -0.49576 -0.49385 -0.47696 -0.45659 -0.45431 -0.41229 -0.36623 -0.31086 -0.26250 -0.25013 -0.24478 0.00771 0.06218 0.07959 0.12535 0.14283 0.16018 0.16686 0.17387 0.18356 0.18980 0.20133 0.20648 0.22126 0.23086 0.24481 0.24806 0.25643 0.28005 0.29195 0.30115 0.33129 0.37695 0.37973 0.39526 0.40923 0.42663 0.44279 0.46312 0.49672 0.51427 0.52374 0.53032 0.54262 0.55572 0.56127 0.56379 0.56891 0.57591 0.58635 0.59931 0.60769 0.61322 0.61459 0.62310 0.64270 0.66790 0.67864 0.68083 0.68598 0.69775 0.70758 0.71770 0.72126 0.73998 0.75303 0.76115 0.77488 0.79746 0.80213 0.80966 0.82418 0.83562 0.84824 0.86977 0.89786 0.92269 0.95370 0.96570 0.98289 1.00108 1.01735 1.03555 1.04686 1.09401 1.11915 1.13067 1.15737 1.19214 1.21253 1.22128 1.22610 1.26160 1.27459 1.32644 1.33305 1.34468 1.37329 1.40206 1.41258 1.46041 1.47215 1.56050 1.63059 1.64400 1.64900 1.67482 1.72230 1.75093 1.76552 1.77930 1.79341 1.81872 1.82526 1.84672 1.87001 1.87451 1.88502 1.90930 1.91184 1.93482 1.93805 1.96742 1.97764 1.98075 1.98512 1.99731 2.02945 2.03153 2.05879 2.06805 2.07487 2.11088 2.16566 2.16993 2.20637 2.28537 2.30392 2.31582 2.39219 2.39922 2.40630 2.42613 2.43260 2.51171 2.52182 2.54754 2.56562 2.65285 2.69632 2.71194 2.72482 2.75702 2.76783 2.78035 2.80434 2.83805 2.87700 2.89476 2.90898 2.93137 2.97874 3.00258 3.03513 3.05006 3.07706 3.12531 3.15086 3.22777 3.35886 3.45216 3.52076 3.65181 3.65352 18.87966 18.94792 19.05930 56.66325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B C N C C N H H H H C C H H H H N H N H I -0.047040 0.222935 -0.132540 0.034753 0.071117 -0.104382 0.176397 0.075843 0.088746 0.150766 0.070816 0.086905 0.048538 0.044397 0.038101 0.037508 -0.190266 0.155355 -0.254729 0.127951 -0.701173 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 17 19 21 B C N C C N C C N N I -0.047040 0.222935 0.043857 0.110595 0.159863 0.046384 0.146426 0.179840 -0.034911 -0.126778 -0.701173 -0.00000 4.90910015e+00 2.10928854e+00 8.07108090e-02 1.40060539e+02 2.14902475e+00 1.40493959e+02 1.14718992e-01 9.17289979e-01 6.82983910e+01 -4.5224 -3.2641 -0.0005 -0.0005 -0.0004 2.7216 35.9168 65.1099 70.8280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.9142 65.1081 70.8261 95.8757 118.0554 134.8849 149.0571 253.2255 334.9634 386.3958 413.0756 571.3914 642.4722 659.4637 689.3242 693.4814 747.7263 777.9834 813.4354 884.1897 905.2603 930.9547 950.3755 971.3184 992.1680 1063.8229 1083.1460 1109.7925 1127.0367 1133.9308 1179.4266 1188.0987 1232.4686 1245.4618 1299.3505 1315.1580 1334.1769 1354.9703 1390.6113 1471.4320 1492.3692 1505.5432 1514.0290 1522.3368 1548.8765 1574.7196 1680.0227 2482.4558 3029.2490 3037.5258 3100.0031 3114.1106 3304.8595 3323.7628 3497.9741 3690.8306 3700.3769 3.4934 4.4260 6.9449 3.8212 3.9733 10.3227 1.9473 4.6369 4.6757 4.6034 1.2660 7.1207 3.1733 1.0878 1.1575 3.1684 3.4881 1.4747 6.8425 1.3936 1.3530 5.1257 2.6295 2.8893 1.1799 2.2351 2.1219 1.3850 1.6824 1.8393 1.4376 2.1138 1.1272 1.2756 1.7792 1.5805 1.6127 1.5233 1.8729 2.2408 1.8250 1.7236 2.6507 1.1385 3.7508 3.9631 3.6772 1.1357 1.0666 1.0691 1.1001 1.1038 1.0943 1.1120 1.0844 1.0834 1.0788 0.0027 0.0111 0.0205 0.0207 0.0326 0.1107 0.0255 0.1752 0.3091 0.4049 0.1273 1.3697 0.7718 0.2787 0.3240 0.8978 1.1490 0.5259 2.6675 0.6419 0.6533 2.6173 1.3993 1.6061 0.6844 1.4903 1.4667 1.0050 1.2591 1.3934 1.1782 1.7580 1.0088 1.1658 1.7698 1.6107 1.6913 1.6477 2.1339 2.8584 2.3948 2.3018 3.5800 1.5545 5.3015 5.7902 6.1151 4.1236 5.7666 5.8119 6.2287 6.3067 7.0422 7.2379 7.8176 8.6953 8.7033 0.6771 1.1140 4.5165 2.1927 0.6371 23.0159 0.7859 7.3688 15.0260 15.1944 78.6776 16.5084 1.1635 74.4620 87.6237 9.9169 1.9795 49.4087 8.4190 0.5003 11.7318 44.6999 2.1505 26.2961 19.5799 7.7185 22.0926 14.8372 8.0921 8.1379 12.4706 25.4019 2.3882 13.2463 47.0866 60.5341 6.7764 51.0317 87.8962 47.6633 31.9161 79.2904 23.0282 1.1527 31.0370 154.7285 3.4262 3740.5571 60.5532 54.2557 35.3921 31.5222 11.3559 6.4160 652.8140 91.0211 37.9284 0.03 -0.00 0.02 0.02 -0.00 0.01 0.00 0.02 0.06 -0.02 0.00 0.06 -0.01 -0.03 0.01 0.01 -0.03 -0.01 0.01 0.04 0.10 -0.04 0.01 0.09 -0.03 -0.05 -0.00 0.02 -0.03 -0.04 0.06 0.00 -0.14 -0.02 -0.01 0.18 0.12 0.02 0.29 -0.23 -0.06 0.20 0.27 0.06 -0.17 -0.07 -0.04 -0.26 0.01 -0.00 0.28 0.00 -0.00 0.38 0.03 -0.01 -0.22 0.14 0.01 -0.49 -0.01 0.01 -0.02 0.01 -0.03 0.04 -0.02 -0.04 0.05 -0.05 -0.04 -0.24 -0.06 -0.04 -0.15 -0.03 -0.05 0.20 -0.00 -0.04 0.32 -0.08 -0.04 -0.50 -0.09 -0.04 -0.35 -0.02 -0.05 0.36 0.00 -0.05 0.40 0.07 0.02 -0.00 0.08 -0.02 0.01 0.11 -0.05 0.00 0.07 -0.00 0.01 0.09 0.02 -0.01 0.07 0.04 -0.01 0.04 -0.05 0.05 0.04 -0.07 0.02 0.03 0.02 0.01 -0.01 0.04 0.07 -0.01 0.03 -0.03 -0.15 0.04 0.00 -0.07 0.07 0.01 -0.00 0.01 -0.09 0.09 0.07 -0.03 0.07 0.16 0.10 -0.03 0.16 0.12 -0.01 -0.07 -0.19 0.15 0.03 -0.09 0.12 0.24 0.17 -0.04 0.19 0.15 -0.22 -0.01 -0.02 -0.26 0.04 0.06 -0.26 0.08 0.10 -0.33 0.02 0.07 -0.19 0.01 -0.02 -0.28 -0.06 -0.04 -0.20 0.08 0.07 -0.20 0.12 0.10 -0.17 -0.01 -0.06 -0.14 -0.04 -0.08 0.10 -0.07 -0.02 -0.03 -0.00 0.22 -0.02 -0.00 0.20 0.00 -0.03 0.08 0.02 -0.02 -0.17 0.00 0.02 -0.19 -0.02 0.03 0.05 0.01 -0.07 0.13 0.04 -0.03 -0.30 0.01 0.05 -0.35 -0.03 0.04 0.05 0.02 -0.01 -0.18 0.01 0.03 -0.17 0.07 -0.11 -0.30 -0.05 0.24 -0.24 0.10 -0.22 -0.25 -0.01 0.13 -0.33 -0.01 -0.01 0.12 -0.01 0.00 0.10 -0.02 0.01 0.10 -0.00 -0.03 0.13 0.00 -0.00 0.00 -0.14 -0.04 -0.02 -0.14 -0.04 -0.03 0.01 -0.15 0.01 0.17 -0.05 0.05 0.11 0.12 0.02 -0.08 0.12 -0.03 0.00 -0.29 0.01 0.31 -0.11 0.09 0.20 0.26 0.03 -0.13 0.18 -0.05 0.11 0.13 -0.00 0.15 -0.06 0.03 0.26 -0.09 0.05 0.19 -0.09 0.04 0.16 0.18 -0.00 0.16 0.21 -0.01 -0.01 -0.15 0.01 -0.01 -0.25 0.02 -0.08 0.13 -0.03 -0.16 0.23 0.02 -0.02 -0.00 0.00 -0.15 -0.09 -0.02 -0.20 -0.09 -0.02 -0.23 -0.06 0.08 -0.27 -0.09 0.05 -0.26 -0.14 -0.06 -0.20 -0.13 -0.09 -0.22 -0.01 0.15 -0.30 -0.07 0.12 -0.30 -0.18 -0.11 -0.21 -0.16 -0.12 -0.01 -0.00 0.00 0.03 -0.11 0.00 0.09 -0.14 0.01 0.06 -0.13 0.01 0.01 0.03 0.00 0.03 0.05 0.01 -0.06 -0.17 -0.01 -0.06 -0.23 -0.01 -0.12 -0.01 -0.02 -0.14 0.06 -0.05 0.16 0.09 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.05 -0.02 -0.14 -0.04 -0.04 0.14 -0.00 0.18 0.42 -0.19 -0.35 0.27 0.36 -0.21 -0.26 -0.09 0.14 -0.43 0.01 0.01 -0.13 0.00 0.02 -0.11 -0.01 0.01 0.13 -0.01 -0.01 0.15 0.00 0.00 -0.00 0.00 0.00 -0.08 -0.00 -0.01 0.26 0.01 -0.03 0.18 0.00 -0.03 -0.13 -0.00 -0.00 -0.13 -0.00 0.00 0.17 0.01 -0.05 0.17 0.01 -0.04 -0.30 -0.01 0.00 -0.32 -0.01 0.01 0.15 -0.02 0.04 0.08 -0.01 -0.02 0.10 -0.05 0.16 0.29 0.03 -0.29 0.20 -0.10 0.29 0.16 0.02 -0.12 0.25 0.01 0.02 -0.22 -0.00 0.01 -0.10 0.02 0.02 -0.24 -0.05 0.03 -0.09 -0.00 0.00 -0.00 -0.01 0.06 0.01 0.02 -0.11 -0.02 0.05 -0.17 -0.01 0.04 -0.19 0.02 0.04 -0.19 0.01 0.03 -0.18 -0.03 0.05 -0.21 -0.05 0.03 -0.18 0.05 0.05 -0.19 0.02 0.02 -0.19 -0.03 -0.05 0.19 -0.03 -0.09 0.19 0.02 -0.05 0.19 0.04 -0.12 0.17 0.03 -0.04 0.18 -0.04 -0.09 0.16 -0.06 -0.08 0.17 0.02 -0.07 0.21 -0.04 0.01 0.18 -0.02 -0.20 0.16 0.51 0.01 0.00 0.00 0.19 0.04 0.03 -0.21 -0.05 -0.01 -0.13 -0.15 -0.02 0.04 -0.06 0.02 -0.02 0.10 0.01 -0.20 0.08 -0.03 -0.14 -0.30 -0.02 0.18 -0.12 0.05 0.07 0.24 0.04 -0.26 0.16 -0.02 0.00 -0.11 0.00 -0.04 0.05 0.01 -0.15 0.12 0.02 -0.11 0.05 0.02 -0.06 -0.10 0.01 -0.06 -0.23 0.03 0.14 0.14 0.00 0.14 0.26 -0.01 0.22 -0.07 -0.05 0.17 -0.24 0.32 0.00 0.00 0.00 -0.01 -0.03 -0.00 0.02 0.02 -0.00 0.01 0.05 0.00 -0.02 0.04 0.01 -0.01 0.02 -0.00 0.02 0.02 -0.01 0.00 0.06 -0.06 -0.03 0.05 0.02 -0.02 -0.01 -0.01 0.03 0.01 -0.01 -0.00 -0.01 -0.03 -0.00 -0.05 0.01 0.02 -0.06 0.01 -0.03 -0.03 0.01 -0.02 0.03 -0.01 -0.00 -0.05 0.01 -0.00 -0.04 0.04 0.00 -0.04 -0.05 0.03 0.00 -0.08 -0.34 -0.05 0.91 -0.00 -0.00 0.00 -0.05 -0.02 0.64 0.03 0.01 0.07 0.00 0.02 -0.19 -0.00 0.02 0.09 0.00 -0.01 0.06 0.02 -0.01 -0.15 0.02 0.04 -0.02 -0.02 0.03 0.22 -0.01 -0.03 0.17 0.03 -0.02 -0.13 -0.03 0.04 -0.00 0.00 -0.05 0.00 0.01 0.10 0.19 -0.03 -0.27 0.09 -0.16 0.20 0.07 0.06 -0.06 0.18 0.01 -0.01 -0.19 0.02 0.00 -0.20 0.00 0.03 -0.18 0.07 -0.07 -0.21 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.00 -0.00 -0.01 0.02 0.01 0.18 -0.02 -0.01 -0.24 0.02 0.01 0.25 -0.01 -0.01 -0.17 -0.00 -0.00 0.01 -0.05 -0.02 -0.61 0.04 0.02 0.60 -0.02 -0.00 -0.19 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.02 -0.02 0.18 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.00 -0.00 -0.03 -0.00 0.00 0.02 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.06 0.00 0.00 0.05 -0.00 -0.00 -0.02 0.00 0.00 -0.04 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.03 0.03 -0.00 0.02 -0.03 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.01 0.01 -0.06 -0.10 -0.08 0.98 0.00 0.00 0.01 -0.04 0.01 0.09 0.00 0.00 -0.00 0.01 0.00 -0.02 0.00 -0.00 0.01 -0.01 -0.00 -0.08 -0.00 -0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.02 0.10 0.05 0.98 0.01 -0.00 0.04 0.00 0.00 0.03 -0.00 0.00 -0.04 -0.02 0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.03 -0.03 0.00 -0.04 0.01 -0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.03 0.01 0.02 0.01 -0.00 -0.01 0.06 -0.00 0.00 0.00 -0.08 -0.03 0.02 0.00 -0.00 0.03 -0.01 -0.01 -0.03 -0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.00 0.00 -0.02 0.02 0.01 0.20 0.01 -0.00 0.03 0.00 0.01 0.05 -0.00 0.01 -0.03 0.19 -0.10 0.07 0.10 0.19 0.08 -0.07 0.06 -0.20 0.36 0.40 -0.01 0.52 -0.15 -0.00 -0.03 -0.11 -0.19 -0.15 0.10 -0.05 -0.16 -0.04 -0.07 -0.06 -0.16 -0.07 -0.23 0.01 0.12 0.00 0.00 0.00 0.02 0.02 -0.16 0.03 0.01 0.38 -0.01 -0.00 -0.13 0.00 -0.00 -0.03 0.00 -0.00 0.01 -0.02 -0.01 -0.16 -0.03 -0.02 -0.27 0.05 0.02 0.60 0.04 0.02 0.51 -0.02 -0.02 -0.20 -0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.01 -0.02 0.00 -0.02 -0.01 -0.00 -0.02 0.00 -0.00 0.00 0.02 0.00 0.01 -0.01 0.05 0.04 0.01 -0.20 -0.02 0.00 0.03 -0.00 0.03 -0.04 0.00 0.00 0.00 -0.00 -0.01 0.04 -0.01 -0.00 -0.09 0.01 0.00 0.07 -0.01 -0.00 -0.13 -0.01 -0.00 -0.08 0.01 0.00 0.06 -0.00 -0.00 0.01 0.06 0.03 0.80 0.04 0.02 0.53 0.01 0.00 0.14 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.06 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.09 -0.33 -0.02 0.04 -0.13 0.03 -0.09 -0.01 -0.00 -0.04 0.06 0.01 -0.03 0.10 0.00 0.08 0.07 -0.03 -0.09 0.12 -0.03 0.08 0.01 -0.05 -0.11 -0.02 0.00 0.10 0.18 0.04 0.08 0.11 0.02 -0.13 0.04 -0.02 0.12 -0.08 -0.01 -0.06 0.02 -0.02 0.00 0.05 0.02 -0.04 -0.09 0.03 -0.35 -0.10 -0.03 -0.38 0.06 -0.05 0.35 0.11 0.05 0.41 0.18 -0.18 0.00 0.00 0.00 0.02 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.07 0.02 0.07 -0.06 -0.06 0.06 -0.32 -0.28 -0.34 0.35 0.27 -0.08 0.45 -0.05 -0.07 -0.38 0.08 -0.33 0.05 -0.04 -0.03 0.05 0.03 -0.00 0.02 0.07 -0.03 0.05 0.03 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.11 -0.01 -0.00 -0.14 0.00 0.00 -0.01 0.01 0.01 0.11 -0.04 -0.03 -0.51 0.05 0.03 0.77 0.03 0.00 0.30 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.11 0.04 0.00 -0.09 0.14 0.00 0.15 0.27 -0.01 0.29 -0.19 -0.04 -0.19 -0.22 0.04 -0.10 -0.16 0.01 -0.12 0.40 -0.06 0.42 -0.01 0.08 -0.40 -0.16 -0.21 0.04 -0.01 0.01 -0.03 -0.03 -0.01 0.00 -0.05 -0.01 -0.02 -0.03 -0.01 0.02 -0.01 0.01 0.05 -0.03 0.03 -0.07 -0.01 -0.00 -0.08 -0.05 0.00 0.06 0.02 0.00 0.06 0.03 -0.01 0.00 0.00 0.00 -0.01 0.04 0.01 -0.00 0.03 -0.00 0.05 -0.00 -0.00 -0.01 -0.05 0.00 -0.02 0.00 0.00 -0.02 0.01 0.00 0.06 0.01 0.01 -0.07 -0.02 0.01 0.02 0.07 -0.01 -0.01 -0.02 0.01 0.24 -0.07 0.07 -0.17 -0.16 -0.07 -0.44 -0.06 -0.10 -0.28 -0.10 -0.09 0.20 0.02 0.10 0.46 0.13 0.16 -0.01 0.06 0.02 -0.02 0.27 -0.00 -0.02 0.07 -0.02 -0.17 0.35 -0.05 0.00 -0.00 -0.00 -0.03 0.03 -0.00 -0.02 0.14 -0.00 0.24 0.03 -0.02 -0.03 -0.15 0.02 -0.07 -0.01 -0.01 -0.15 0.00 0.05 0.25 0.04 -0.03 -0.45 0.02 -0.02 0.20 0.42 0.08 -0.15 -0.13 -0.39 -0.03 -0.01 -0.01 0.03 -0.00 0.01 0.15 -0.07 0.01 0.08 -0.01 0.01 -0.05 -0.05 -0.02 -0.11 -0.14 -0.01 -0.09 -0.04 -0.01 -0.09 -0.16 -0.02 0.11 0.02 0.01 0.21 -0.14 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.03 0.01 0.04 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.04 -0.04 -0.01 -0.08 0.04 -0.01 0.04 -0.10 0.04 0.10 0.05 0.07 -0.21 0.01 -0.02 0.95 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.03 -0.02 -0.00 0.02 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 -0.03 -0.00 -0.02 -0.00 -0.00 -0.02 -0.02 0.03 0.02 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 -0.00 0.08 0.02 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 -0.02 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 -0.00 0.04 0.09 -0.01 -0.03 0.01 -0.02 -0.01 0.17 -0.02 0.03 -0.16 0.01 0.23 -0.33 -0.08 0.19 -0.03 -0.04 0.14 0.27 -0.02 0.17 0.40 0.01 -0.08 0.10 -0.00 -0.10 0.42 0.06 -0.04 -0.14 0.01 0.10 -0.43 0.09 0.00 -0.00 0.00 0.06 -0.14 0.01 0.02 -0.08 0.00 0.01 0.03 -0.00 -0.04 -0.02 0.00 0.04 0.04 -0.00 -0.03 -0.02 0.00 0.02 0.25 -0.01 -0.40 0.13 0.03 0.34 0.54 -0.05 -0.07 0.02 0.01 0.01 0.12 0.04 -0.08 0.11 -0.04 -0.16 0.23 0.06 -0.14 -0.00 -0.00 0.11 0.06 0.00 -0.01 0.23 -0.07 0.10 -0.06 0.01 0.11 0.03 -0.00 -0.06 -0.09 -0.01 -0.20 0.12 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 0.04 0.01 -0.00 -0.07 0.08 0.00 0.03 -0.09 -0.00 -0.01 0.03 0.00 -0.03 -0.07 0.00 -0.07 0.51 -0.02 0.59 -0.34 -0.03 0.20 0.37 -0.03 0.02 -0.18 0.02 -0.01 -0.03 0.00 0.01 -0.01 -0.00 0.04 -0.02 0.01 0.02 -0.02 0.01 -0.02 -0.05 -0.00 -0.03 -0.05 -0.01 -0.02 0.00 -0.00 -0.02 -0.05 -0.00 0.00 0.02 -0.00 -0.04 0.10 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 -0.04 -0.01 0.00 -0.04 -0.01 0.00 0.04 0.01 -0.00 0.04 0.00 -0.00 -0.04 0.04 0.00 -0.31 0.10 0.02 0.22 0.29 -0.02 0.04 0.04 -0.03 0.02 -0.05 -0.14 0.00 -0.02 0.14 -0.02 -0.32 -0.23 0.08 0.40 -0.02 -0.31 0.27 0.02 0.17 -0.32 0.24 0.01 0.03 -0.04 0.01 0.07 0.02 -0.03 0.05 0.04 -0.03 0.08 -0.03 -0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.01 0.05 0.00 0.05 0.03 -0.01 0.05 0.02 -0.00 -0.05 -0.01 0.00 -0.06 -0.02 0.00 0.06 0.01 -0.01 0.42 -0.14 -0.03 -0.23 -0.28 0.03 -0.05 -0.08 0.03 0.07 0.09 -0.07 -0.10 0.07 0.07 -0.30 -0.03 -0.15 -0.12 0.31 -0.03 -0.06 0.33 0.03 0.20 -0.02 0.16 0.05 -0.09 -0.03 0.06 -0.29 -0.01 0.01 -0.07 0.03 0.12 -0.27 0.03 -0.00 0.00 -0.00 0.07 -0.09 0.01 -0.02 -0.03 0.00 0.09 0.03 -0.01 0.04 0.01 -0.00 -0.02 -0.02 0.00 -0.08 0.03 0.01 0.10 0.28 -0.01 0.13 -0.03 -0.01 -0.22 -0.35 0.03 -0.24 0.20 0.02 -0.02 -0.01 -0.01 0.01 -0.00 0.02 0.30 -0.16 0.00 0.03 0.06 -0.00 -0.09 -0.03 -0.01 -0.12 -0.15 -0.01 0.02 0.02 -0.01 0.02 0.37 0.03 -0.04 -0.00 0.01 -0.28 0.45 -0.07 0.00 -0.00 -0.00 -0.05 0.05 -0.01 -0.03 -0.01 0.00 -0.07 0.07 0.00 0.02 -0.15 0.00 0.12 -0.15 -0.01 0.02 0.15 -0.00 -0.06 0.56 -0.03 -0.26 -0.05 0.03 0.04 -0.32 0.01 -0.19 0.50 -0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.14 0.06 -0.01 -0.01 -0.02 0.00 0.03 0.01 0.00 0.05 0.05 0.01 -0.00 -0.01 0.01 -0.00 -0.11 -0.01 0.03 -0.01 -0.00 0.15 -0.24 0.04 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.02 0.01 -0.00 0.01 0.00 -0.05 0.01 -0.01 -0.06 -0.28 0.24 0.06 0.41 -0.33 0.04 0.21 0.50 0.04 -0.20 -0.46 0.06 -0.01 0.00 0.04 -0.01 0.12 0.00 -0.02 0.00 0.04 0.01 -0.03 0.01 0.00 -0.00 -0.00 -0.02 0.05 0.00 0.00 0.05 -0.00 -0.04 -0.00 0.00 -0.01 -0.03 0.00 0.01 -0.02 -0.00 0.03 0.02 -0.00 -0.05 -0.14 0.01 -0.02 -0.03 0.00 0.06 0.04 -0.01 0.08 -0.03 -0.01 0.04 0.04 0.05 -0.06 0.00 -0.04 0.51 -0.22 0.03 -0.43 0.11 -0.07 0.28 0.24 0.05 -0.33 -0.43 -0.04 0.03 -0.02 -0.02 0.03 0.02 0.00 0.00 -0.03 0.02 -0.04 0.04 0.00 -0.00 -0.00 0.00 0.15 0.03 0.02 0.04 0.12 -0.01 -0.06 0.01 0.00 -0.00 -0.06 0.00 0.01 -0.07 0.00 0.00 0.06 -0.00 -0.08 -0.42 0.03 0.00 -0.07 0.00 0.07 0.01 -0.00 0.04 0.04 0.00 -0.02 0.00 -0.03 -0.07 0.03 0.01 0.07 -0.05 0.00 0.40 -0.14 0.05 -0.09 0.03 -0.02 0.12 0.17 0.01 -0.04 -0.03 0.00 -0.03 -0.39 -0.03 0.00 -0.06 0.00 -0.30 0.49 -0.07 -0.00 -0.00 -0.00 -0.12 -0.05 -0.01 0.02 0.08 -0.00 -0.03 0.03 0.00 -0.01 -0.02 0.00 -0.00 -0.07 0.00 0.02 0.02 -0.00 -0.05 -0.31 0.02 0.13 -0.09 -0.01 0.11 0.10 -0.01 0.05 0.02 -0.01 0.05 0.11 -0.01 0.03 -0.02 0.02 -0.28 0.09 -0.03 0.09 0.01 0.01 -0.39 -0.42 -0.06 -0.19 -0.21 -0.05 0.04 -0.02 0.01 0.03 0.53 0.04 0.04 -0.04 -0.00 -0.02 0.08 -0.04 -0.00 -0.00 0.00 -0.01 -0.06 -0.01 0.05 0.03 -0.00 -0.00 0.03 -0.00 -0.03 0.00 0.00 -0.02 -0.07 0.00 -0.01 0.02 -0.00 -0.01 -0.28 0.01 0.19 -0.10 -0.01 0.11 0.14 -0.01 -0.13 0.21 0.00 -0.02 -0.11 0.01 -0.06 0.10 -0.00 0.31 -0.01 0.08 0.18 -0.01 0.03 0.19 0.14 0.04 0.26 0.23 0.06 0.03 -0.07 -0.01 0.02 0.50 0.05 -0.04 0.08 -0.01 0.19 -0.35 0.06 -0.00 -0.00 -0.00 0.03 -0.03 0.00 0.11 -0.02 -0.01 0.02 -0.01 -0.00 -0.06 0.05 0.00 -0.03 -0.07 0.00 -0.04 0.02 0.00 0.02 -0.25 0.01 0.25 -0.09 -0.02 0.13 0.20 -0.02 -0.35 0.47 0.02 -0.03 0.00 0.01 0.10 -0.05 -0.00 -0.27 0.08 -0.06 -0.44 0.13 -0.04 0.09 0.14 0.01 -0.09 -0.03 -0.03 -0.02 0.05 -0.00 -0.02 -0.29 -0.03 -0.01 0.01 0.01 -0.02 0.04 -0.02 0.00 -0.00 -0.00 -0.04 0.14 0.00 0.06 -0.09 -0.00 0.04 -0.08 -0.00 -0.08 0.09 0.00 -0.01 0.01 0.00 0.00 -0.04 0.00 0.06 0.18 -0.01 0.14 0.00 -0.01 0.07 0.16 -0.01 -0.34 0.41 0.03 0.08 0.05 0.00 -0.12 0.01 -0.01 0.26 -0.16 0.02 0.43 -0.19 0.04 -0.21 -0.33 -0.03 -0.07 -0.18 -0.00 0.01 -0.01 0.01 0.02 -0.19 -0.01 0.01 -0.02 -0.01 0.03 -0.07 0.02 0.00 -0.00 -0.00 0.13 -0.01 0.00 0.10 -0.00 -0.01 -0.06 0.07 0.00 0.10 -0.10 -0.00 -0.01 0.11 -0.00 -0.04 -0.06 0.01 -0.08 -0.26 0.01 -0.28 0.06 0.02 -0.20 -0.17 0.02 -0.21 0.14 0.01 0.10 0.01 0.04 0.01 0.02 0.01 -0.07 -0.11 -0.18 -0.12 -0.18 0.08 -0.38 -0.14 0.09 -0.27 -0.15 -0.26 -0.03 -0.03 -0.00 -0.04 -0.05 0.00 -0.12 0.07 -0.02 0.11 -0.38 0.07 0.00 0.00 0.00 -0.09 0.02 -0.00 0.05 -0.00 -0.00 -0.04 0.08 -0.00 0.04 -0.09 -0.00 0.00 0.13 -0.01 0.02 -0.11 0.00 -0.06 -0.26 0.02 -0.18 -0.00 0.02 -0.16 -0.11 0.02 -0.34 0.35 0.02 -0.07 0.02 -0.02 -0.01 -0.04 -0.01 0.05 0.17 0.26 0.12 0.27 -0.12 0.35 -0.11 -0.13 0.21 -0.05 0.33 0.02 0.01 0.00 0.02 0.01 -0.00 0.06 -0.03 0.01 -0.05 0.20 -0.04 0.00 -0.00 -0.00 0.04 -0.09 -0.00 -0.04 -0.07 0.00 0.02 0.07 -0.00 0.04 0.00 -0.00 -0.05 -0.07 0.01 -0.00 0.06 -0.00 0.01 -0.15 0.00 0.04 0.01 -0.00 0.05 0.10 -0.01 0.17 -0.15 -0.01 0.03 0.03 0.01 -0.06 -0.07 -0.03 0.17 0.20 0.42 0.28 0.37 -0.19 0.03 -0.28 -0.07 -0.02 -0.23 0.13 0.02 0.08 0.01 0.03 -0.35 -0.02 -0.07 0.05 -0.01 0.09 -0.25 0.03 -0.00 0.00 0.00 0.05 0.01 0.00 0.21 0.12 -0.02 -0.07 -0.19 0.01 0.01 0.04 -0.00 0.04 0.00 -0.00 -0.14 0.05 0.01 -0.06 0.42 -0.02 -0.15 0.12 0.01 -0.06 -0.16 0.01 0.05 -0.27 0.01 -0.02 0.03 -0.01 0.01 -0.02 -0.00 -0.06 0.23 0.24 0.00 0.32 -0.12 0.22 -0.28 -0.13 0.10 -0.20 0.28 -0.02 -0.06 -0.01 -0.03 0.17 0.02 -0.03 0.03 -0.01 0.01 -0.08 0.02 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.02 -0.00 0.02 0.00 -0.00 -0.02 -0.02 0.00 -0.00 0.02 -0.00 0.00 -0.05 0.00 0.00 0.01 -0.00 0.01 0.04 -0.00 0.05 -0.05 -0.00 -0.04 0.05 -0.01 0.02 0.05 0.01 -0.06 -0.24 -0.36 -0.13 -0.39 0.16 0.36 -0.37 -0.19 0.19 -0.24 0.44 0.00 0.01 0.00 0.00 -0.04 -0.00 -0.02 0.01 -0.01 0.01 -0.05 0.00 -0.00 0.00 0.00 -0.22 -0.05 -0.01 0.21 -0.09 -0.01 -0.08 0.00 0.01 0.22 0.02 -0.02 -0.15 -0.07 0.01 -0.11 0.08 0.01 -0.08 -0.00 0.00 -0.28 0.27 0.01 -0.07 0.13 0.00 0.08 -0.22 -0.00 -0.01 -0.04 -0.00 -0.04 0.01 -0.00 0.16 -0.24 -0.18 0.12 -0.30 0.10 -0.09 0.31 0.10 -0.01 0.24 -0.20 0.08 0.12 0.01 0.10 -0.20 -0.02 0.09 -0.03 0.02 0.02 0.15 -0.04 0.00 0.00 0.00 0.11 0.27 0.02 -0.03 -0.18 0.00 0.00 0.05 -0.00 0.20 0.05 -0.02 -0.20 -0.10 0.02 0.04 0.04 -0.00 0.01 -0.02 -0.00 -0.11 0.23 0.00 0.03 0.35 -0.01 0.05 0.05 -0.01 -0.00 0.00 -0.01 0.05 0.00 0.01 -0.20 0.25 0.15 -0.16 0.30 -0.09 0.02 -0.02 -0.02 0.01 -0.02 0.03 -0.09 -0.20 -0.02 -0.12 0.49 0.04 0.00 -0.04 -0.00 -0.11 0.15 0.00 -0.00 -0.00 -0.00 0.03 -0.13 -0.00 -0.13 0.26 0.00 -0.04 -0.14 0.01 0.18 0.04 -0.02 -0.18 -0.07 0.02 0.16 -0.12 -0.01 -0.03 0.47 -0.02 -0.14 0.23 0.00 0.00 0.30 -0.01 -0.25 0.54 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.01 -0.02 0.01 -0.00 -0.02 -0.00 -0.01 -0.02 0.01 0.02 0.04 0.00 0.02 -0.12 -0.01 -0.02 0.02 -0.00 0.03 -0.08 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.06 0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 0.81 0.58 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 0.03 -0.05 -0.00 -0.01 -0.00 0.04 0.08 -0.07 0.00 0.03 0.09 0.17 -0.22 0.87 0.24 -0.16 -0.24 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.02 -0.05 -0.06 0.12 0.24 -0.22 0.03 0.30 0.87 -0.03 0.04 -0.15 0.03 -0.02 -0.03 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 0.03 0.07 0.01 0.02 -0.03 -0.15 -0.31 0.26 0.00 0.02 0.05 -0.06 0.07 -0.26 0.57 -0.37 -0.51 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.04 -0.02 -0.04 0.07 0.29 0.59 -0.50 -0.02 -0.13 -0.33 -0.05 0.05 -0.20 0.25 -0.16 -0.22 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.05 0.00 -0.06 0.04 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.24 0.56 -0.04 0.67 -0.41 -0.03 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.07 0.01 0.05 -0.03 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.32 0.72 -0.05 -0.52 0.32 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.08 -0.00 -0.01 0.99 0.01 0.10 0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.08 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.98 -0.04 -0.10 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.09 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.12 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.06 -0.03 -0.02 0.80 0.48 0.33 0.00 0.00 -0.00 5 6 7 6 6 7 1 1 1 1 6 6 1 1 1 1 7 1 7 1 53 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 6 7 6 6 7 1 1 1 1 6 6 1 1 1 1 7 1 7 1 53 11.00931 12.00000 14.00307 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 14.00307 1.00783 14.00307 1.00783 126.90040 264.00025 2311.49987 4657.15180 6933.01375 0.99848 -0.05502 0.00136 0.05502 0.99849 -2.4E-4 -0.00135 3.2E-4 1.0 asymmetric 1 0.03747 0.01860 0.01249 0.78077 0.38752 0.26031 448210.0 51.67 93.68 101.90 137.94 169.86 194.07 214.46 364.33 481.94 555.94 594.32 822.10 924.37 948.82 991.78 997.77 1075.81 1119.34 1170.35 1272.15 1302.47 1339.44 1367.38 1397.51 1427.51 1530.60 1558.41 1596.74 1621.55 1631.47 1696.93 1709.41 1773.25 1791.94 1869.48 1892.22 1919.58 1949.50 2000.78 2117.06 2147.19 2166.14 2178.35 2190.30 2228.49 2265.67 2417.18 3571.70 4358.41 4370.32 4460.21 4480.51 4754.96 4782.15 5032.80 5310.28 5324.02 0.170714 0.181729 0.182673 0.130297 -737.677239 -737.666224 -737.665280 -737.717656 114.037 38.666 110.234 0.000 0.000 0.000 0.889 2.981 42.612 0.889 2.981 32.679 112.259 32.704 34.944 1 0.594 1.982 5.473 2 0.597 1.971 4.296 3 0.598 1.968 4.130 4 0.603 1.952 3.536 5 0.608 1.934 3.132 6 0.613 1.919 2.875 7 0.618 1.904 2.684 8 0.664 1.757 1.708 9 0.716 1.606 1.236 10 0.755 1.499 1.014 11 0.777 1.442 0.916 12 0.928 1.093 0.502 0.116798e-59 -59.932566 -137.999834 0.389428e+19 18.590427 42.806040 0.224006e-74 -74.649741 -171.887380 1 0.576277e+01 0.760632 1.751419 2 0.316973e+01 0.501022 1.153645 3 0.291163e+01 0.464136 1.068713 4 0.214223e+01 0.330866 0.761848 5 0.173180e+01 0.238498 0.549163 6 0.150952e+01 0.178838 0.411790 7 0.136071e+01 0.133766 0.308008 8 0.769558e+00 -0.113759 -0.261939 9 0.556099e+00 -0.254848 -0.586809 10 0.465824e+00 -0.331778 -0.763946 11 0.427316e+00 -0.369251 -0.850231 12 0.268981e+00 -0.570278 -1.313114 0.746884e+04 3.873253 8.918495 1 0.628443e+01 0.798266 1.838074 2 0.370892e+01 0.569247 1.310741 3 0.345425e+01 0.538354 1.239605 4 0.269981e+01 0.431333 0.993181 5 0.230254e+01 0.362207 0.834011 6 0.209017e+01 0.320182 0.737245 7 0.194967e+01 0.289961 0.667659 8 0.141772e+01 0.151592 0.349053 9 0.124783e+01 0.096155 0.221404 10 0.118337e+01 0.073120 0.168365 11 0.115772e+01 0.063605 0.146455 12 0.106776e+01 0.028473 0.065563 0.100000e+01 0.000000 0.000000 0.168601e+09 8.226860 18.943046 0.309253e+07 6.490314 14.944500 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.4777 5.3613 0.2051 13.5823 -83.4144 -62.4394 -90.5140 3.5538 1.3814 -0.4309 -4.6251 16.3499 -11.7247 3.5538 1.3814 -0.4309 30.6479 37.8171 0.5372 9.1426 26.9765 6.8294 -31.0669 -9.1046 -2.6259 -4.0304 -2371.8373 -1453.6564 -123.4854 116.3538 30.0649 97.1402 -9.2317 1.1439 0.1598 -598.3352 -465.3113 -330.1384 -10.4835 -11.0404 6.5157 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -737.8479535 3.205E-9 1.605E-5 0.1707142 0.1817291 -737.6662245 -737.6652803 -737.7176562 9.8684194,-3.0508942,-6.8175251,-5.6281244,2.3573127,-3.4794143 C01 [X(C5H10B1I1N4)] 0.7901088 -4.8335087 2.1372409 1.3105208 0.1259672 -0.038159 0.1221558 1.1306714 -0.4413233 -0.0301419 -0.3521414 0.4331618 -0.2347248 0.0158126 -0.0213926 -0.0912199 0.5213167 -0.1227603 0.0284084 -0.1003308 0.1939699 0.0156416 -0.0981969 0.0315674 0.0724883 -0.6073274 0.1561253 -0.0090311 0.1383192 -0.2564485 -0.1546479 0.2123821 -0.077171 -0.161576 0.0562622 -0.0483578 0.0524251 -0.0482514 -0.0784719 -0.0086071 -0.2505757 0.0970927 0.1900281 0.0674969 -0.025576 -0.0559309 -0.0447623 -0.0389813 -0.1386416 0.4535216 -0.1853674 0.3302509 -1.2520489 0.4752334 -0.1600949 0.4597971 -0.3045141 0.2135466 0.0034521 -0.0026271 -0.0171043 0.3052868 -0.0031595 0.0085318 -0.0106247 0.2909764 0.0949091 0.0010688 -0.0017506 0.0151135 0.0808881 0.0347219 -0.0089761 0.0314043 0.1706528 0.1176026 0.0068114 -0.0025663 -0.0199503 0.139165 0.0052205 0.0079158 0.0095789 0.1636797 0.2807275 -0.5508417 0.2415976 -0.4807836 1.5051154 -0.605761 0.2125536 -0.5935215 0.4063579 0.6095397 0.0922778 -0.0878647 -0.1200406 0.1509014 0.1184049 0.0385779 0.1245933 0.2287779 0.6379603 0.008206 0.068687 0.166338 0.1687973 0.09511 -0.0127417 0.0979562 0.2479755 -0.1036632 0.0645487 0.0128995 0.0788256 -0.0262307 -0.0182527 0.0583119 -0.0480756 0.0388802 -0.0876735 -0.0036468 -0.0574836 -0.0830984 0.0251337 -0.0517619 -0.0921735 -0.016809 -0.1349344 -0.0843506 -0.0158156 0.0617388 0.0643441 0.0376682 -0.0517877 0.096364 -0.0007874 -0.1552347 -0.1021654 -0.0925016 -0.0111793 -0.107462 -0.067115 -0.0200309 -0.0518315 -0.0554476 0.0321305 -1.0270934 0.049076 -0.0961152 -0.1567274 -1.0194267 0.2473496 0.0789711 0.2167911 -0.533401 0.2691003 0.2322937 -0.0972319 0.2221995 0.5792626 -0.1225337 -0.0901107 -0.1009455 0.2593961 -0.9814053 -0.3361887 0.2097829 -0.1263701 -0.9511308 0.1413609 0.000888 -0.0462723 -0.4312742 0.1235875 0.0322529 -0.0148458 0.051987 0.2599064 0.0404052 -0.0245873 0.1319021 0.1877304 -0.7501633 0.050096 -0.0296113 0.0506018 -1.1045924 0.1973731 -0.0473279 0.2076272 -0.7204291 139.2898524|-0.6390509|130.0125411|3.5663984|-26.1883823|79.5504953 -0.000016658 -0.000043612 0.000037170 0.000001067 -0.000001317 0.000003853 -0.000018592 0.000016658 -0.000019285 -0.000004096 -0.000014936 0.000002524 -0.000010553 0.000015124 0.000008788 0.000000379 0.000053111 -0.000031747 0.000005263 -0.000005028 0.000004505 0.000000032 -0.000000686 0.000001677 0.000003664 -0.000007587 -0.000004032 0.000010693 -0.000040651 0.000021742 -0.000009839 -0.000006321 -0.000010676 0.000000136 0.000005286 0.000018395 -0.000003674 0.000000064 -0.000003687 0.000004754 -0.000000615 -0.000002125 -0.000001377 0.000004591 0.000003137 -0.000004320 0.000003030 -0.000002092 0.000030174 0.000016472 -0.000020071 -0.000007915 0.000019956 -0.000010841 0.000003087 0.000015697 0.000000368 0.000008553 0.000003105 -0.000012580 0.000009222 -0.000032340 0.000014980 253.79577 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,19,17;21/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;/rA:21nBC3NC3C3NHHHHCCHHHHNHNHI0/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s11;s11;s1s12;s17;s1s11;s19;;/rC:-.8307,-.2118,-.0327;.7477,-.1434,.001;1.599,-1.1336,.3394;2.9008,-.7059,.2252;2.8306,.591,-.1956;1.5068,.9013,-.3203;1.3064,-2.0656,.6051;3.7501,-1.3451,.4444;3.6093,1.3141,-.4198;1.1251,1.848,-.6908;-3.0223,-.9024,.3837;-3.0336,.3339,-.545;-3.721,1.1113,-.1784;-3.3639,.0577,-1.5624;-3.3875,-.6354,1.3922;-3.6718,-1.7042,-.001;-1.6511,.7845,-.5543;-1.38,1.6546,-1.0175;-1.6155,-1.3053,.4291;-1.359,-2.0063,1.1086;.3098,3.6881,-1.6161; Gaussian 16 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C5H10BIN4)] RwB97XD 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 0 253.79577 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,19,17;21/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;/rA:21nBC3NC3C3NHHHHCCHHHHNHNHI0/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s11;s11;s1s12;s17;s1s11;s19;;/rC:-.8307,-.2118,-.0327;.7477,-.1434,.001;1.599,-1.1336,.3394;2.9008,-.7059,.2252;2.8306,.591,-.1956;1.5068,.9013,-.3203;1.3064,-2.0656,.6051;3.7501,-1.3451,.4444;3.6093,1.3141,-.4198;1.1251,1.848,-.6908;-3.0223,-.9024,.3837;-3.0336,.3339,-.545;-3.721,1.1113,-.1784;-3.3639,.0577,-1.5624;-3.3875,-.6354,1.3922;-3.6718,-1.7042,-.001;-1.6511,.7845,-.5543;-1.38,1.6546,-1.0175;-1.6155,-1.3053,.4291;-1.359,-2.0063,1.1086;.3098,3.6881,-1.6161; chk=87_I.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 11 12 14 12 12 14 1 1 1 1 12 12 1 1 1 1 14 1 14 1 127 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 126.9004000 3 0 2 0 0 2 1 1 1 1 0 0 1 1 1 1 2 1 2 1 5 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 5830.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "87_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 569 A 500 A 500 789 569 49 49 718.7834342313 21 21 21 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 -0.0136973900 0.000000 1.580181 0.000000 2.625163 1.348966 0.000000 3.772826 2.236604 1.374993 0.000000 3.751758 2.217322 2.185705 1.365243 0.000000 2.604909 1.330776 2.141123 2.196239 1.365308 0.000000 2.900098 2.090888 1.012309 2.129563 3.165690 3.114277 0.000000 4.742894 3.264172 2.163994 1.085304 2.236798 3.265368 2.552729 0.000000 4.710820 3.238918 3.257164 2.235700 1.086095 2.144954 4.216161 2.799553 0.000000 2.915661 2.141727 3.189991 3.242583 2.175746 1.085977 4.126573 4.286555 2.555354 0.000000 2.335262 3.864571 4.627233 5.928395 6.068076 4.925619 4.487695 6.787045 7.038234 5.091221 0.000000 2.326639 3.850226 4.939322 6.073826 5.880236 4.581311 5.090799 7.058061 6.716076 4.428240 1.546310 0.000000 3.182110 4.644958 5.797423 6.878431 6.572224 5.233988 5.998470 7.889135 7.337124 4.928526 2.204415 1.100582 0.000000 2.971533 4.403405 5.446713 6.559343 6.365895 5.096960 5.569417 7.523541 7.177092 4.910880 2.196764 1.104740 1.775678 0.000000 2.957512 4.390527 5.120662 6.395976 6.533678 5.408152 4.969668 7.235082 7.485930 5.556064 1.105311 2.194831 2.372546 3.034838 0.000000 3.209367 4.686925 5.312455 6.651747 6.898260 5.805875 5.027943 7.443841 7.893014 6.008672 1.101186 2.203809 2.821510 2.374191 1.778768 0.000000 1.392035 2.631262 3.878269 4.852659 4.500167 3.168755 4.267807 5.891087 5.288742 2.976102 2.367641 1.454156 2.128992 2.116204 2.969826 3.253114 0.000000 2.180583 2.966023 4.299971 5.043925 4.419935 3.063913 4.867185 6.119851 5.036554 2.533752 3.346448 2.168415 2.545466 2.604430 3.883340 4.191264 1.022290 0.000000 1.423009 2.667891 3.220292 4.560398 4.873754 3.896069 3.024322 5.365712 5.905970 4.325340 1.464029 2.376329 3.262255 2.980085 2.125119 2.138323 2.309899 3.302882 0.000000 2.191319 3.022409 3.178492 4.540580 5.098934 4.325330 2.713213 5.194321 6.168072 4.925888 2.123763 3.318899 4.117623 3.926049 2.464624 2.582900 3.261750 4.233511 1.009381 0.000000 4.360844 4.181794 5.360492 5.423137 4.238405 3.298250 6.247547 6.435315 4.237207 2.215123 6.014572 4.855600 4.995434 5.165210 6.435244 6.894795 3.661079 2.710910 5.729192 6.529533 0.000000 C5H10BIN4 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 0 253.79577 AuxInfo=1/0/N:4,5,11,12,2,1,3,6,19,17;21/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;/rA:21nBC3NC3C3NHHHHCCHHHHNHNHI0/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s12;s11;s11;s1s12;s17;s1s11;s19;;/rC:1.9526,-.4005,-.002;1.503,1.1143,.0069;2.2972,2.2004,-.0894;1.5419,3.3492,-.0696;.2446,2.9396,.0451;.2573,1.5751,.0905;3.3031,2.1586,-.1952;1.9787,4.3403,-.1404;-.6826,3.5031,.0934;-.629,.9486,.126;3.2799,-2.313,.1828;1.8359,-2.7161,-.196;1.4487,-3.5079,.4632;1.7944,-3.1016,-1.2304;3.5029,-2.599,1.2269;4.0216,-2.8106,-.4614;1.078,-1.4812,-.0731;.0606,-1.4712,-.1727;3.2999,-.8576,.0259;4.1112,-.3681,.374;-2.4081,-.3659,.0082; 0.7807663 0.3875204 0.2603112 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= 561 561 561 561 561 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -738.097991488984 -738.214711300544 -0.116719811560 -738.336374934256 -0.121663633712 -738.336623243055 -0.000248308799 -738.336670389469 -0.000047146415 -738.336675457979 -0.000005068510 -738.336675914807 -0.000000456828 -738.336676005555 -0.000000090748 -738.336676016779 -0.000000011224 -738.336676017505 -0.000000000726 -738.336676017601 -0.000000000095 -738.336676017607 -0.000000000007 -738.336676018 12 5.517160997790e+02 -3.094022359365e+03 1.085199846727e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572204250 LenY= 1571879920 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. PT2490.900S 2024-09-22T18:15:50.000 -14.55838 -14.52682 -14.44292 -14.42543 -10.40015 -10.37771 -10.36968 -10.33245 -10.32503 -6.87044 -6.84766 -4.86055 -4.85943 -4.85891 -1.89569 -1.89538 -1.89488 -1.89387 -1.89385 -1.19860 -1.05777 -1.04495 -0.96209 -0.91638 -0.82451 -0.79675 -0.76434 -0.71193 -0.70705 -0.67944 -0.66727 -0.61963 -0.60142 -0.59295 -0.58165 -0.57727 -0.56338 -0.53930 -0.49668 -0.49414 -0.47878 -0.45672 -0.45249 -0.41451 -0.36625 -0.31581 -0.27116 -0.26051 -0.25582 0.00380 0.05385 0.05591 0.09689 0.11831 0.12206 0.12932 0.13858 0.14507 0.15648 0.16670 0.16825 0.17484 0.19507 0.20268 0.20560 0.21608 0.21893 0.22149 0.23027 0.23662 0.24517 0.25615 0.26894 0.27917 0.28119 0.28826 0.29497 0.30938 0.31749 0.32122 0.32611 0.33430 0.34129 0.34901 0.36225 0.37079 0.37556 0.39149 0.39465 0.39839 0.40728 0.41393 0.41456 0.42640 0.43899 0.44631 0.45343 0.46365 0.46697 0.46961 0.47471 0.47897 0.48837 0.50025 0.50292 0.51237 0.51811 0.52278 0.53236 0.53694 0.55582 0.55870 0.56828 0.58611 0.59603 0.60596 0.60693 0.62309 0.63081 0.64751 0.65637 0.65893 0.67308 0.68381 0.69755 0.71735 0.72681 0.73245 0.73558 0.75141 0.76161 0.77730 0.78239 0.80453 0.82677 0.83900 0.85807 0.87833 0.88517 0.90336 0.90668 0.91667 0.92395 0.95767 0.97499 0.97838 0.98534 0.99478 1.00443 1.00827 1.02140 1.03061 1.03382 1.04005 1.05147 1.05315 1.05764 1.05913 1.06430 1.07762 1.08778 1.09326 1.11214 1.11977 1.12504 1.13053 1.13651 1.14279 1.16278 1.16703 1.18609 1.19981 1.22861 1.23412 1.23907 1.25029 1.26025 1.27827 1.29147 1.30078 1.30843 1.31016 1.31832 1.32505 1.33191 1.34886 1.35864 1.37770 1.38187 1.38804 1.40126 1.41773 1.41901 1.44049 1.44604 1.46006 1.47903 1.50058 1.51043 1.51938 1.52782 1.53274 1.53771 1.55418 1.56010 1.56579 1.57015 1.58416 1.58723 1.59985 1.61175 1.62314 1.62786 1.64885 1.66971 1.68142 1.68912 1.70377 1.70476 1.72868 1.75037 1.76269 1.77688 1.80094 1.80184 1.81235 1.81929 1.85068 1.86057 1.87109 1.88710 1.89575 1.91186 1.94061 1.96818 1.99023 1.99996 2.04229 2.07267 2.10233 2.11160 2.12172 2.14127 2.14915 2.17457 2.21693 2.23504 2.27401 2.29175 2.30747 2.31163 2.34542 2.37320 2.40263 2.42480 2.43015 2.44811 2.48913 2.51334 2.52970 2.53895 2.55364 2.56285 2.56552 2.59207 2.59921 2.61769 2.63494 2.66646 2.67812 2.71549 2.71883 2.73452 2.76490 2.78345 2.79857 2.81061 2.83113 2.84824 2.85414 2.87353 2.89859 2.92766 2.93402 2.94626 2.96245 2.97534 2.98000 2.99044 3.00017 3.01082 3.04036 3.04744 3.06136 3.06513 3.06806 3.08980 3.09882 3.12315 3.13808 3.14645 3.16974 3.17514 3.17696 3.18811 3.19999 3.21450 3.22525 3.23731 3.23911 3.24092 3.24739 3.25838 3.26985 3.27615 3.28484 3.29362 3.29994 3.30880 3.31532 3.33179 3.34481 3.37449 3.38969 3.40176 3.42178 3.43420 3.45722 3.46304 3.48061 3.49653 3.50579 3.51524 3.52601 3.55090 3.56036 3.56547 3.59256 3.59971 3.60336 3.61629 3.63861 3.64393 3.66308 3.67094 3.69339 3.71388 3.72681 3.73733 3.75246 3.76174 3.76985 3.78941 3.79541 3.80396 3.81497 3.82417 3.83615 3.85062 3.86394 3.87236 3.89690 3.92128 3.94406 3.95125 3.95657 3.97018 3.99108 4.01067 4.02160 4.03557 4.04204 4.07767 4.08148 4.10010 4.12394 4.14193 4.16193 4.17943 4.18893 4.21131 4.22310 4.22641 4.24516 4.25116 4.26035 4.27210 4.28217 4.32027 4.32665 4.34174 4.36699 4.37786 4.38696 4.39604 4.41659 4.42843 4.43313 4.46537 4.47666 4.48031 4.51266 4.56193 4.58874 4.62310 4.63270 4.64734 4.66734 4.68558 4.70430 4.72327 4.73122 4.75730 4.77158 4.77806 4.78906 4.80825 4.82729 4.84343 4.86472 4.87171 4.88782 4.91047 4.91843 4.93364 4.96554 4.98731 4.99553 5.01002 5.03013 5.03470 5.05046 5.07217 5.09048 5.11239 5.13234 5.15251 5.16872 5.20400 5.23893 5.25653 5.27086 5.30907 5.32108 5.33153 5.35763 5.37558 5.41494 5.43423 5.43564 5.46266 5.48582 5.50464 5.51190 5.52202 5.52297 5.53962 5.55112 5.61339 5.62456 5.64087 5.66182 5.67418 5.70090 5.70863 5.74899 5.75981 5.80248 5.82110 5.84518 5.85463 5.90231 5.96616 6.07091 6.17309 6.18804 6.24259 6.29058 6.36050 6.40830 6.62175 6.81183 6.86743 6.93925 6.98664 16.14701 22.98479 23.31435 23.46067 23.51716 23.62164 32.79540 32.86569 32.94294 33.13596 34.87126 34.91157 35.03284 43.02291 119.83830 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B C N C C N H H H H C C H H H H N H N H I 0.211029 0.127852 -0.105210 -0.051340 -0.042907 -0.112903 0.162314 0.167461 0.169425 0.188964 -0.041956 -0.020413 0.086178 0.078452 0.083619 0.081789 -0.262153 0.181469 -0.289854 0.104160 -0.715977 -0.00000 12.2599 5.2475 0.2078 13.3374 -84.2609 -63.0928 -91.7183 3.6225 1.4260 -0.4204 -4.5702 16.5978 -12.0276 3.6225 1.4260 -0.4204 31.0611 40.2891 0.5647 10.5304 26.8118 7.1534 -29.9988 -9.0801 -2.7341 -4.0342 -2414.3547 -1461.9436 -134.6002 118.5621 31.9762 98.8750 -9.8511 1.5993 0.3067 -607.1894 -476.0289 -335.0221 -10.3297 -11.7128 5.7823 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON06 GRUFOR 2024-09-22T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-738.336676 RMSD=5.821e-09 Dipole=0.7685653,-4.7464315,2.1012048 Quadrupole=10.0181225,-3.0464441,-6.9716785,-5.6965517,2.3975285,-3.6118925 PG=C01 [X(C5H10B1I1N4)] 0 -0.8306733836 -0.2117801178 -0.0326944098 0 0.7476691266 -0.143439833 0.0010104939 0 1.5989812922 -1.1336103161 0.3394456697 0 2.9007542292 -0.7058836966 0.2252378435 0 2.8305712526 0.590996813 -0.1955506212 0 1.5068457483 0.9012543799 -0.3202835001 0 1.3064151442 -2.0656034612 0.6050830739 0 3.7500624672 -1.345061301 0.4443569759 0 3.6093478256 1.3140516594 -0.41982786 0 1.1251415148 1.8480044812 -0.6908411683 0 -3.0222626227 -0.9024450219 0.383681641 0 -3.0336362866 0.3338671485 -0.5450150332 0 -3.7210014058 1.1113168861 -0.1784345454 0 -3.3639352662 0.0576641583 -1.5623969157 0 -3.3874765039 -0.6353919504 1.3921527406 0 -3.6717608541 -1.7041780448 -0.0010075917 0 -1.6510965936 0.78449791 -0.5543225608 0 -1.3800114331 1.6545926738 -1.0174907553 0 -1.6154805974 -1.3052828132 0.4291320795 0 -1.3590028534 -2.0062579498 1.108619578 0 0.3098382596 3.6880759957 -1.6161439243