Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 92 93 400 (5D, 7F) def2SVP 108 108 C1[X(C14H16BCl3N3O)] C1[X(C14H16BCl3N3O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 343.3393 0 2 AuxInfo=1/0/N:31,4,3,5,19,18,28,20,17,16,26,2,15,1,23,38,36,37,11,10,12,30,27/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.4,18.2,19.2,23.2/rA:38nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHCH2C3HOCHHHHClCl2Cl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s23;s26;s26;s28;s28;s30;s31;s31;s31;s26;s17;s16s27;s20;/rC:.2324,-.0092,.813;.9837,1.8429,-.1392;2.1662,2.7302,-.3451;3.3229,1.8001,.1049;2.6972,.7639,1.0661;2.2616,3.0733,-1.3829;2.0806,3.6226,.2952;4.149,2.3499,.5729;2.7619,1.0611,2.1238;1.3097,.7807,.6437;-.2616,1.8018,-.4854;-.716,.6511,.1067;3.7273,1.2751,-.7729;3.1177,-.2429,.966;-2.0939,.3147,-.0426;-2.4916,-1.0156,-.1541;-3.0312,1.348,-.0862;-3.8463,-1.3103,-.2907;-4.3802,1.0406,-.234;-4.7925,-.2884,-.3312;-4.1592,-2.3529,-.3733;-5.1148,1.8477,-.2683;.2375,-1.3655,1.6794;-.8777,-1.5388,2.1603;1.0804,-1.169,2.5596;.6908,-2.6617,.7378;-.095,-2.913,.0007;1.976,-2.5333,.0169;2.9375,-2.6625,.5423;1.9968,-1.6068,-.994;3.1782,-1.558,-1.7353;3.3879,-2.5201,-2.2351;3.066,-.7766,-2.5;4.0516,-1.3097,-1.0979;.7606,-3.5249,1.4185;-2.4846,3.0166,.0344;-1.2897,-2.301,-.1259;-6.5007,-.6724,-.5102; /usr/local/CompChem/Gaussian/g16/g16 Output=4tay_OMe.log chk=4tay_OMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 1 12 1 16 12 1 1 1 1 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 1 0 1 0 0 1 1 1 1 3 3 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 19 19 20 23 23 23 26 26 26 27 28 28 30 31 31 31 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 37 19 36 20 21 20 22 38 24 25 26 27 28 35 37 29 30 31 32 33 34 1.3465 1.3544 1.6094 1.4927 1.3592 1.2932 1.551 1.0972 1.1016 1.5457 1.0972 1.0998 1.1005 1.4505 1.0956 1.3715 1.4262 1.3929 1.3958 1.3931 1.76 1.3915 1.76 1.3933 1.0916 1.3948 1.0919 1.76 1.2267 1.2345 1.6651 1.1063 1.4792 1.1015 1.3483 1.1033 1.3714 1.3956 1.1043 1.099 1.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 24 24 25 23 23 23 27 27 28 26 26 26 29 28 30 30 30 32 32 33 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 27 28 28 28 30 31 31 31 31 31 31 37 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 37 37 19 36 36 20 21 21 20 22 22 19 38 38 24 25 26 25 26 26 27 28 35 28 35 35 37 29 30 30 31 32 33 34 33 34 34 27 102.0429 124.0235 133.9326 110.7296 138.1477 111.1207 101.2061 112.6515 109.8654 113.3955 112.0329 107.6534 106.2925 112.6264 109.2072 112.0522 108.9741 107.6273 113.134 101.4385 113.8217 109.4474 108.2626 110.5564 109.8138 136.2099 113.9696 103.3038 113.7153 128.0306 118.2166 120.6328 118.5182 120.8465 119.1795 120.0817 120.7387 119.3957 119.4139 121.1888 120.5363 119.2253 120.2369 120.2938 119.4875 120.218 119.7409 120.1386 120.1201 109.1009 104.5865 110.6398 111.33 111.0533 109.9477 111.1111 116.4009 106.1322 108.1862 106.1836 108.3125 126.0767 120.988 115.5342 114.6435 115.3393 111.7605 107.9375 111.6566 108.901 107.7891 108.7284 159.7353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 23 23 10 10 23 23 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 37 37 15 18 15 15 36 36 16 16 21 21 17 17 22 22 1 1 1 24 24 24 25 25 25 23 28 35 23 23 27 27 35 35 26 26 29 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 27 28 28 30 30 30 10 10 10 10 12 12 12 12 23 23 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 37 37 19 19 19 19 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 37 30 30 31 31 31 2 5 2 5 11 15 11 15 24 25 26 24 25 26 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 37 18 37 19 36 19 36 20 21 20 21 27 27 20 22 20 22 19 38 19 38 18 38 18 38 27 28 35 27 28 35 27 28 35 37 37 37 29 30 29 30 29 30 16 31 31 32 33 34 -0.4802 -179.4425 179.8393 0.877 0.1818 -177.5243 179.8141 2.108 149.7241 30.5236 -87.8178 -29.842 -149.0426 92.616 15.6513 137.0711 -102.9172 -164.9435 -43.5237 76.488 -179.7683 -0.5542 0.6571 179.8712 -179.9027 -0.4991 -24.1016 -147.1671 93.32 -144.9984 91.936 -27.5768 92.8917 -30.1739 -149.6867 -93.2746 23.8441 142.5908 30.1509 147.2696 -93.9836 149.1488 -93.7325 25.0142 164.0463 -14.8852 -76.1825 104.886 42.9836 -135.948 0.1941 178.1436 -37.4835 143.0854 144.9 -34.5311 179.6144 -0.5333 -0.9679 178.8845 179.8752 0.3343 0.4454 -179.0955 0.75 -179.7063 -179.1013 0.4423 7.3125 -172.8375 0.3035 179.9926 179.836 -0.4749 -0.016 179.7632 -179.5551 0.2242 -0.5164 179.7043 179.7968 0.0175 -70.1476 54.2672 174.8478 51.1631 175.578 -63.8414 174.8283 -60.7569 59.8238 -1.7804 -130.7227 113.1922 77.222 -68.4619 -156.88 57.436 -42.1877 172.1283 37.3424 -175.4724 36.6497 60.6961 -179.5797 -60.1302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 422 A 400 A 698 422 2325.6688015475 38 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 29 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00203 0.00334 0.00475 0.00599 0.00846 0.01238 0.01358 0.01448 0.01589 0.01666 0.01967 0.02023 0.02111 0.02163 0.02176 0.02176 0.02182 0.02214 0.02266 0.02346 0.02939 0.03127 0.03420 0.03535 0.03913 0.04216 0.04871 0.05157 0.05163 0.05620 0.05685 0.05937 0.06003 0.07229 0.07611 0.07808 0.08134 0.08250 0.08424 0.09194 0.09315 0.10149 0.10433 0.10545 0.10911 0.12722 0.14773 0.15984 0.16004 0.16007 0.16025 0.16057 0.17046 0.19192 0.21203 0.21649 0.21962 0.22321 0.22914 0.23147 0.23327 0.23545 0.24056 0.24305 0.24941 0.25012 0.25171 0.25381 0.26687 0.27128 0.27838 0.29095 0.29538 0.30064 0.31790 0.32033 0.32676 0.33220 0.33425 0.33495 0.33599 0.33620 0.33783 0.33793 0.33984 0.33999 0.34352 0.34606 0.34633 0.35367 0.36775 0.36806 0.41315 0.42308 0.42976 0.43124 0.45788 0.46410 0.46895 0.47221 0.48869 0.51109 0.51183 0.51522 0.55238 0.56867 0.68594 -1.67077069e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.53644 2.55176 3.02370 2.82059 2.57734 2.44412 2.93167 2.07321 2.08163 2.92248 2.07332 2.07787 2.07923 2.74026 2.07156 2.59250 2.67269 2.64384 2.64438 2.63000 3.26454 2.62860 3.26567 2.63054 2.05806 2.63132 2.05800 3.27899 2.32223 2.32944 3.14453 2.08813 2.79457 2.08164 5.60631 2.08503 2.59457 2.63640 2.08691 2.07746 2.09637 1.77828 2.23543 2.26784 1.92808 2.41073 1.94437 1.76740 1.96419 1.91813 1.97875 1.95516 1.87974 1.85677 1.96464 1.90603 1.95547 1.90160 1.87846 1.97395 1.77156 1.98484 1.91310 1.89373 1.92329 1.91426 2.37452 1.99188 1.79020 1.99739 2.18921 2.09644 2.10456 2.10338 2.07522 2.11107 2.08835 2.08376 2.11194 2.08939 2.08184 2.07292 2.09923 2.11101 2.07238 2.09999 2.11081 2.12279 2.08026 2.08013 1.88693 1.85626 1.88950 1.95340 1.92890 1.94537 1.92088 2.02027 1.85710 1.90284 1.86341 1.89253 2.35910 2.10651 2.01723 1.99640 2.01206 1.95041 1.88375 1.95021 1.89892 1.88163 1.89786 1.38928 -0.02213 -3.07974 3.06248 0.00488 0.01787 3.14151 -3.06523 0.05841 2.59791 0.49731 -1.59519 -0.61642 -2.71702 1.47366 0.29202 2.41042 -1.77797 -2.84497 -0.72657 1.36823 -3.11759 -0.03984 0.02070 3.09845 3.12833 -0.00863 -0.42397 -2.57206 1.62589 -2.53214 1.60295 -0.48228 1.61915 -0.52895 -2.61418 -1.64456 0.40333 2.46826 0.50927 2.55716 -1.66109 2.58583 -1.64947 0.41546 2.82162 -0.23331 -1.37001 1.85825 0.71294 -2.34199 -0.00618 -3.13087 -1.69102 1.44313 1.43169 -1.71735 3.13009 -0.01117 -0.00418 3.13775 -3.12549 0.02046 0.00878 -3.12845 -0.00413 -3.13901 3.13713 0.00224 1.23821 -1.90305 -0.00490 3.13480 3.13235 -0.01113 0.00820 -3.13721 -3.14015 -0.00237 -0.00373 -3.14151 3.13976 0.00198 -1.13343 1.03348 3.13713 0.93010 3.09700 -1.08253 3.11405 -1.00223 1.10142 1.15548 -1.07792 -3.11908 1.32004 -1.20599 -2.78690 0.97026 -0.76434 2.99282 -1.75008 -3.05860 0.65957 1.02727 3.11449 -1.08289 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 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0.00001 -0.00002 0.00000 0.00017 0.00011 0.00016 0.00019 0.00013 0.00018 0.00017 0.00011 0.00016 -0.00026 -0.00019 -0.00021 0.00014 0.00012 0.00008 0.00006 0.00008 0.00006 0.00010 0.00011 0.00008 -0.00030 -0.00030 -0.00031 2.53644 2.55176 3.02371 2.82059 2.57735 2.44412 2.93168 2.07321 2.08162 2.92246 2.07332 2.07788 2.07923 2.74026 2.07155 2.59249 2.67269 2.64381 2.64440 2.63002 3.26453 2.62858 3.26568 2.63053 2.05807 2.63134 2.05800 3.27898 2.32224 2.32945 3.14450 2.08814 2.79457 2.08164 5.60640 2.08503 2.59458 2.63641 2.08691 2.07746 2.09637 1.77827 2.23542 2.26787 1.92809 2.41072 1.94437 1.76738 1.96417 1.91815 1.97874 1.95517 1.87974 1.85676 1.96465 1.90602 1.95547 1.90161 1.87847 1.97395 1.77155 1.98485 1.91311 1.89374 1.92329 1.91425 2.37454 1.99187 1.79019 1.99741 2.18918 2.09646 2.10456 2.10338 2.07523 2.11106 2.08835 2.08377 2.11194 2.08937 2.08186 2.07293 2.09922 2.11102 2.07238 2.10000 2.11081 2.12279 2.08027 2.08012 1.88688 1.85620 1.88959 1.95336 1.92893 1.94539 1.92086 2.02023 1.85715 1.90282 1.86340 1.89256 2.35916 2.10653 2.01721 1.99640 2.01207 1.95040 1.88375 1.95021 1.89892 1.88164 1.89785 1.38927 -0.02217 -3.07978 3.06265 0.00503 0.01786 3.14152 -3.06544 0.05821 2.59773 0.49724 -1.59531 -0.61635 -2.71684 1.47380 0.29201 2.41038 -1.77800 -2.84498 -0.72660 1.36820 -3.11752 -0.03976 0.02077 3.09853 3.12827 -0.00869 -0.42403 -2.57211 1.62583 -2.53216 1.60294 -0.48231 1.61911 -0.52897 -2.61421 -1.64445 0.40343 2.46835 0.50938 2.55726 -1.66100 2.58594 -1.64936 0.41556 2.82152 -0.23342 -1.37012 1.85812 0.71284 -2.34211 -0.00614 -3.13083 -1.69085 1.44328 1.43186 -1.71720 3.13008 -0.01123 -0.00417 3.13771 -3.12550 0.02050 0.00876 -3.12843 -0.00413 -3.13903 3.13718 0.00228 1.23831 -1.90300 -0.00487 3.13483 3.13233 -0.01115 0.00820 -3.13723 -3.14013 -0.00238 -0.00375 -3.14151 3.13974 0.00199 -1.13326 1.03359 3.13729 0.93029 3.09713 -1.08235 3.11422 -1.00212 1.10158 1.15522 -1.07811 -3.11929 1.32018 -1.20587 -2.78681 0.97032 -0.76426 2.99288 -1.74999 -3.05850 0.65965 1.02696 3.11419 -1.08320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000768 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.199674e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 19 19 20 23 23 23 26 26 26 27 28 28 30 31 31 31 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 37 19 36 20 21 20 22 38 24 25 26 27 28 35 37 29 30 31 32 33 34 1.3422 1.3503 1.6001 1.4926 1.3639 1.2934 1.5514 1.0971 1.1015 1.5465 1.0972 1.0996 1.1003 1.4501 1.0962 1.3719 1.4143 1.3991 1.3993 1.3917 1.7275 1.391 1.7281 1.392 1.0891 1.3924 1.089 1.7352 1.2289 1.2327 1.664 1.105 1.4788 1.1016 2.9667 1.1034 1.373 1.3951 1.1043 1.0993 1.1094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 24 24 25 23 23 23 27 27 28 26 26 26 29 28 30 30 30 32 32 33 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 27 28 28 28 30 31 31 31 31 31 31 37 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 37 37 19 36 36 20 21 21 20 22 22 19 38 38 24 25 26 25 26 26 27 28 35 28 35 35 37 29 30 30 31 32 33 34 33 34 34 27 101.888 128.0809 129.9376 110.471 138.1247 111.4039 101.2645 112.5399 109.9006 113.3739 112.0224 107.7011 106.3849 112.5658 109.2076 112.0402 108.9538 107.6278 113.0992 101.5031 113.7228 109.6128 108.5028 110.1967 109.6788 136.0501 114.1264 102.5707 114.4422 125.4328 120.1171 120.5826 120.5148 118.9012 120.9554 119.6538 119.3908 121.0054 119.7135 119.2807 118.7697 120.2772 120.9519 118.7388 120.3205 120.9406 121.6268 119.19 119.1828 108.1129 106.3557 108.2604 111.9214 110.5181 111.4617 110.0581 115.7532 106.4037 109.0244 106.7655 108.4339 135.1663 120.694 115.5785 114.3855 115.2827 111.7503 107.9307 111.7388 108.7999 107.8092 108.7395 79.5996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 23 23 10 10 23 23 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 37 37 15 18 15 15 36 36 16 16 21 21 17 17 22 22 1 1 1 24 24 24 25 25 25 23 28 35 23 23 27 27 35 35 26 26 29 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 27 28 28 30 30 10 10 10 10 12 12 12 12 23 23 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 37 37 19 19 19 19 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 37 30 30 31 31 2 5 2 5 11 15 11 15 24 25 26 24 25 26 4 6 7 4 6 7 1 5 1 5 12 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0346705953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.3393 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3.257845 3.587792 2.024672 1.099346 1.791824 0.000000 4.476252 4.574059 4.619235 3.516520 3.359152 4.843869 5.590515 4.131832 4.259247 3.931941 5.392267 5.297179 2.737243 2.543388 6.365630 6.508685 7.556785 7.772739 8.674847 8.750068 8.119295 9.607026 4.708431 5.908896 4.672169 4.072569 4.593311 2.669681 2.420314 2.079299 1.109353 1.788753 1.795226 0.000000 3.573473 5.572060 6.685500 6.178129 4.899582 7.309176 7.421766 7.015846 5.308110 4.469487 5.622235 4.458635 6.140734 4.277090 4.648851 4.755103 5.311060 5.484923 5.973295 6.034335 5.919104 6.707041 2.240016 2.662371 2.687393 1.101559 1.771063 2.104891 2.504927 3.322904 4.434480 4.594261 5.311776 4.717673 0.000000 3.470129 4.333105 5.587965 6.300615 5.444866 6.304023 5.536862 7.004502 5.363336 4.248002 3.663000 2.987562 7.004363 6.055867 2.709580 4.003282 1.728119 4.519483 2.696777 3.985755 5.608559 2.843179 3.971114 3.331391 4.522571 5.348999 5.296392 6.380897 7.040940 6.345134 7.606949 8.410145 7.720008 7.938082 5.918456 0.000000 3.671711 4.174652 5.358202 5.849100 5.512003 5.351610 6.198028 6.944737 6.373091 4.334244 3.408939 2.986885 5.641567 5.543188 2.707998 1.727518 4.002269 2.698349 4.519767 3.986579 2.845230 5.608811 4.297127 4.545338 5.427853 3.830411 2.966732 4.145521 5.232532 3.534322 4.491181 4.795531 4.382718 5.462597 4.726095 5.409582 0.000000 6.794061 7.898284 9.328225 10.096480 9.357215 9.587906 9.703501 11.091524 9.745747 7.960090 6.734652 5.930824 10.317736 9.577911 4.516583 3.991982 3.991283 2.702690 2.702933 1.735166 2.858051 2.858075 6.822394 5.958679 7.936575 7.006203 6.160560 8.210865 9.207202 8.265838 9.526750 9.817138 9.633846 10.337747 7.311171 5.390164 5.391618 0.000000 C14H16BCl3N3O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.3393 AuxInfo=1/0/N:31,4,3,26,5,28,18,19,20,16,17,2,15,1,23,38,37,36,11,10,12,30/E:(7,8)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,19.2/rA:38nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHCHC3HOCHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s23;s26;s26;s28;s28;s30;s31;s31;s31;s26;s17;s16;s20;/rC:1.1226,.5653,.7289;2.0503,1.3387,-1.1247;3.319,1.7991,-1.7622;4.3737,1.2681,-.7561;3.6479,1.125,.602;3.4475,1.4029,-2.7771;3.3279,2.8986,-1.8282;5.2539,1.9193,-.6859;3.7616,2.0088,1.2474;2.2658,1.005,.18;.813,1.1639,-1.4584;.2549,.69,-.2982;4.7184,.2764,-1.083;3.9483,.2376,1.1713;-1.1191,.3574,-.2559;-1.5663,-.8821,-.7259;-2.0529,1.26,.2653;-2.9148,-1.2228,-.6754;-3.4041,.936,.3294;-3.8175,-.3073,-.1419;-3.2504,-2.1917,-1.0421;-4.1203,1.6445,.7431;.8977,-.0301,2.197;-.2414,.2589,2.5561;1.7529,.4893,2.9169;1.0848,-1.682,2.1239;.2908,-2.1259,1.4967;2.4003,-2.1591,1.6457;3.2861,-2.1207,2.3025;2.6679,-1.9287,.3189;3.8641,-2.4718,-.1506;3.8954,-3.5678,-.0191;3.9427,-2.2412,-1.2227;4.7434,-2.0421,.3717;.9288,-2.0582,3.1474;-1.5262,2.8047,.8337;-.4311,-2.0089,-1.3785;-5.5004,-.7233,-.0676; 0.3835848 0.1528677 0.1321775 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 417 417 417 417 417 MxSgAt= 38 MxSgA2= 38. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 417 417 417 417 417 MxSgAt= 38 MxSgA2= 38. 1 0.7544 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 C C C C C H H H H N N N H H C C C C C C H H B H H C H C H O C H H H H Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 1 13 1 17 13 1 1 1 1 35 35 35 -0.00224 -0.00081 0.00010 0.00004 0.00090 -0.00003 -0.00006 0.00001 0.00011 0.00283 0.00088 0.00290 0.00005 -0.00005 -0.00051 0.01838 0.00226 -0.00093 -0.00033 0.00148 0.00017 0.00001 0.04126 0.00166 -0.00012 -0.03232 0.01075 0.26539 -0.00609 0.04967 0.00402 0.00133 -0.00044 0.00192 0.00284 0.00050 0.03421 0.00015 -2.51659 -0.90784 0.10996 0.04392 1.00626 -0.12845 -0.25791 0.03855 0.49573 0.91365 0.28353 0.93809 0.21326 -0.22706 -0.56855 20.65762 2.54508 -1.04119 -0.37257 1.66723 0.76751 0.05466 59.18515 7.40843 -0.52986 -36.33350 48.05180 298.34597 -27.22623 -30.11172 4.51605 5.95838 -1.96736 8.58381 12.70505 0.22057 14.99802 0.06528 -0.89798 -0.32394 0.03924 0.01567 0.35906 -0.04583 -0.09203 0.01376 0.17689 0.32601 0.10117 0.33474 0.07610 -0.08102 -0.20287 7.37115 0.90815 -0.37152 -0.13294 0.59491 0.27387 0.01950 21.11873 2.64351 -0.18907 -12.96470 17.14608 106.45726 -9.71500 -10.74461 1.61144 2.12610 -0.70200 3.06292 4.53348 0.07871 5.35167 0.02329 -0.83945 -0.30282 0.03668 0.01465 0.33565 -0.04285 -0.08603 0.01286 0.16536 0.30476 0.09458 0.31291 0.07114 -0.07574 -0.18965 6.89064 0.84895 -0.34730 -0.12428 0.55613 0.25601 0.01823 19.74204 2.47118 -0.17674 -12.11955 16.02835 99.51750 -9.08169 -10.04419 1.50639 1.98750 -0.65624 2.86325 4.23795 0.07357 5.00280 0.02177 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 0.000409 -0.000142 -0.000894 -0.001095 -0.003160 -0.000747 -0.000607 -0.000375 -0.001474 -0.010954 -0.003551 -0.003977 -0.000780 -0.003219 0.001436 0.002024 0.000334 0.002950 0.001283 0.000028 0.001585 0.000356 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-0.009790 -0.001286 -0.005387 -0.002840 -0.006523 -0.000859 -0.005175 -0.000106 0.6579 0.6065 0.4464 -0.0416 -0.5627 0.8256 0.752 -0.5618 -0.345 -0.0045 3.0E-4 0.0042 -0.609 0.046 0.563 -0.217 0.016 0.201 -0.203 0.015 0.188 1 C 13 -0.1757 0.2709 0.9464 0.9635 0.2444 0.1089 -0.2019 0.9311 -0.304 -0.0034 -2.0E-4 0.0036 -0.45 -0.027 0.477 -0.161 -0.009 0.17 -0.15 -0.009 0.159 2 C 13 -0.2855 0.1042 0.9527 0.9576 -0.0105 0.2881 0.04 0.9945 -0.0968 -0.0011 -9.0E-4 0.0019 -0.143 -0.119 0.262 -0.051 -0.042 0.093 -0.048 -0.04 0.087 3 C 13 0.7343 -0.2712 0.6223 -0.5952 0.1834 0.7824 0.3263 0.9449 0.0268 -0.0017 -0.0015 0.0032 -0.225 -0.201 0.426 -0.08 -0.072 0.152 -0.075 -0.067 0.142 4 C 13 -0.2051 -0.2435 0.948 0.9787 -0.0517 0.1984 7.0E-4 0.9685 0.2489 -0.0044 -0.0031 0.0075 -0.585 -0.417 1.002 -0.209 -0.149 0.358 -0.195 -0.139 0.334 5 C 13 0.638 0.1527 0.7547 0.7672 -0.2098 -0.6061 0.0658 0.9657 -0.251 -8.0E-4 -7.0E-4 0.0015 -0.421 -0.392 0.812 -0.15 -0.14 0.29 -0.14 -0.131 0.271 6 H 1 0.2382 -0.0413 0.9703 0.97 -0.0392 -0.2398 0.048 0.9984 0.0308 -6.0E-4 -6.0E-4 0.0013 -0.345 -0.325 0.67 -0.123 -0.116 0.239 -0.115 -0.108 0.223 7 H 1 0.4493 -0.3072 0.8389 0.7777 -0.3277 -0.5365 0.4397 0.8934 0.0917 -9.0E-4 -9.0E-4 0.0018 -0.495 -0.477 0.971 -0.176 -0.17 0.346 -0.165 -0.159 0.324 8 H 1 0.9514 -0.0832 -0.2964 0.2 -0.5648 0.8006 0.234 0.821 0.5208 -0.0018 -0.0016 0.0034 -0.94 -0.878 1.818 -0.335 -0.313 0.649 -0.314 -0.293 0.606 9 H 1 0.9576 0.1283 0.258 0.0646 0.777 -0.6261 -0.2808 0.6163 0.7358 -0.0139 -0.0097 0.0236 -0.537 -0.373 0.91 -0.192 -0.133 0.325 -0.179 -0.124 0.304 10 N 14 0.8522 0.5198 -0.06 -0.4472 0.664 -0.5992 -0.2717 0.5375 0.7983 -0.005 -0.0024 0.0074 -0.192 -0.094 0.286 -0.068 -0.034 0.102 -0.064 -0.031 0.095 11 N 14 0.82 0.5679 0.0717 0.3875 -0.643 0.6606 -0.4212 0.5139 0.7473 -0.0083 -0.0056 0.0139 -0.322 -0.215 0.537 -0.115 -0.077 0.192 -0.107 -0.072 0.179 12 N 14 0.7897 -0.293 0.539 -0.4248 0.3728 0.825 0.4427 0.8804 -0.17 -0.0019 -0.0018 0.0037 -1.007 -0.948 1.955 -0.359 -0.338 0.698 -0.336 -0.316 0.652 13 H 1 -0.6961 0.0738 0.7142 0.5978 -0.4912 0.6335 0.3976 0.8679 0.2978 -0.0065 -0.0055 0.012 -3.469 -2.934 6.403 -1.238 -1.047 2.285 -1.157 -0.979 2.136 14 H 1 0.0096 0.2352 0.9719 0.9916 0.1234 -0.0396 -0.1292 0.9641 -0.232 -0.004 0.0014 0.0026 -0.534 0.19 0.343 -0.19 0.068 0.123 -0.178 0.063 0.115 15 C 13 0.7163 0.6761 0.1726 -0.2733 0.0443 0.9609 -0.6421 0.7354 -0.2165 -0.0117 -0.0095 0.0212 -1.569 -1.273 2.841 -0.56 -0.454 1.014 -0.523 -0.425 0.948 16 C 13 0.5745 0.8185 0.0034 -0.3481 0.2405 0.9061 0.7408 -0.5218 0.4231 -0.0016 1.0E-4 0.0016 -0.22 0.008 0.213 -0.079 0.003 0.076 -0.073 0.003 0.071 17 C 13 -0.1439 -0.1043 0.9841 0.0089 0.9942 0.1067 0.9896 -0.0241 0.1421 -0.0029 -2.0E-4 0.0031 -0.387 -0.026 0.412 -0.138 -0.009 0.147 -0.129 -0.009 0.138 18 C 13 -0.0487 -0.0128 0.9987 0.5064 0.8616 0.0357 0.8609 -0.5075 0.0355 -0.0019 3.0E-4 0.0016 -0.258 0.038 0.22 -0.092 0.014 0.078 -0.086 0.013 0.073 19 C 13 0.3687 0.9024 -0.2231 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0.014906047 0.000081668 -0.000047186 0.002727977 0.000626938 -0.001256685 -0.001348548 -0.001369428 -0.001163466 0.001343734 0.001205657 0.000145952 -0.000643829 -0.000196170 0.000198780 0.000085680 -0.000105145 -0.000121140 0.000152235 -0.000297368 -0.000057283 -0.000018320 0.004179772 -0.001347147 0.001883142 -0.031557070 -0.002396212 0.006266023 -0.193299324 0.090337421 -0.057794881 0.011246553 0.003354413 0.001170451 0.193299324 0.026545465 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7544 0.7544 0.7544 0.7540 0.7543 0.7544 0.7543 0.7544 0.7543 0.7541 0.7539 0.7538 0.7538 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 open 1 1 1 -2186.69697864967 -2186.69697919567 -0.000000546003 -2186.69697923620 -0.000000040523 -2186.69697924010 -0.000000003907 -2186.69697924180 -0.000000001697 -2186.69697924202 -0.000000000220 -2186.69697924208 -0.000000000062 -2186.69697924206 0.000000000024 -2186.69697924 8 0.7539 2.175526048383e+03 -9.776470885880e+03 3.101571770778e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572497432 LenY= 1572318907 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. 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2.35130 2.36273 2.37557 2.38878 2.39955 2.40707 2.42193 2.43097 2.43618 2.45065 2.46363 2.48044 2.50631 2.52519 2.52761 2.54966 2.57877 2.58570 2.61547 2.64340 2.65314 2.67636 2.68751 2.69398 2.70099 2.71438 2.72967 2.74309 2.75266 2.77215 2.78177 2.83490 2.85243 2.86807 2.87938 2.88994 2.89787 2.90384 2.92812 2.93089 2.95404 2.96143 2.97515 2.99839 3.02551 3.03038 3.05365 3.08096 3.10847 3.12726 3.14625 3.17328 3.18892 3.20132 3.24692 3.25934 3.41571 3.45126 3.47790 3.53760 3.59784 3.64147 2-A. 1.52328340e+00 7.45961494e-01 -1.56182993e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8718 1.8960 -3.9698 5.8605 -120.1347 -145.1865 -161.5529 6.5132 -7.2324 2.0991 22.1567 -2.8952 -19.2615 6.5132 -7.2324 2.0991 94.6912 10.8707 -52.1678 10.6024 22.0544 -21.4031 1.2371 -4.9358 -16.4550 -8.5556 -6912.7089 -2325.7292 -1378.3724 19.5713 -89.4770 36.0011 67.4882 -77.3913 9.0773 -1481.0717 -1417.1319 -609.1907 25.0130 -34.5481 9.1552 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -2186.6969792 0.75392 0. 0.750012 6.32E-9 4.005E-6 15.0864827,-4.6433047,-10.443178,8.6059476,-3.5380597,5.4442957 C01 [X(C14H16B1Cl3N3O1)] 1.3851915 1.4938762 -1.0796955 -0.000005695 -0.000006556 -0.000008462 0.000003660 -0.000004403 0.000000674 -0.000002413 -0.000000058 -0.000005010 -0.000001602 0.000000313 0.000002264 0.000005472 0.000002461 0.000000452 -0.000000563 0.000000160 -0.000001454 -0.000001517 -0.000000315 -0.000001205 0.000000016 -0.000000446 -0.000001826 -0.000000370 0.000002885 -0.000001873 -0.000001507 0.000001112 0.000004629 -0.000009205 0.000005687 0.000002488 0.000008459 0.000007889 -0.000007913 -0.000001356 -0.000000523 -0.000002869 -0.000000765 0.000002595 -0.000001610 0.000000580 -0.000004668 0.000001224 0.000000093 0.000000073 0.000003773 -0.000005555 -0.000000205 0.000005659 -0.000007238 -0.000001902 0.000002530 0.000004793 0.000006395 0.000005023 0.000002457 -0.000007299 -0.000005392 0.000000635 -0.000001268 0.000001283 -0.000000992 -0.000001515 -0.000000154 0.000007864 -0.000006816 -0.000006893 -0.000002528 0.000004109 0.000001185 -0.000000001 0.000004427 0.000000252 -0.000001296 -0.000010245 0.000016364 -0.000002156 0.000004225 -0.000000212 0.000000025 -0.000001886 0.000000828 0.000001481 0.000000243 0.000000513 -0.000000653 0.000007513 0.000005515 0.000003668 -0.000005658 -0.000005873 -0.000000397 0.000000210 0.000002635 -0.000000435 -0.000000830 -0.000000898 -0.000000273 0.000003539 -0.000000870 0.000001567 0.000000455 -0.000002250 0.000002383 -0.000000505 -0.000002982 0.000003030 0.000000419 -0.000002358 0.000000332 0.000000386 0.000002811 343.3393 AuxInfo=1/0/N:31,4,3,26,5,28,18,19,20,16,17,2,15,1,23,38,37,36,11,10,12,30/E:(7,8)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,19.2/rA:38nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHCHC3HOCHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s23;s26;s26;s28;s28;s30;s31;s31;s31;s26;s17;s16;s20;/rC:.2621,.2351,.822;1.0364,1.8358,-.4944;2.2362,2.6376,-.8759;3.3759,1.7988,-.24;2.7349,.9986,.9177;2.3358,2.7544,-1.9622;2.1695,3.645,-.4353;4.214,2.4186,.1024;2.8248,1.5019,1.892;1.343,.9681,.5123;-.2029,1.7288,-.8487;-.6657,.7378,-.0206;3.7668,1.0939,-.9879;3.1228,-.022,1.0162;-2.0107,.3095,-.1091;-2.4002,-.6166,-1.0827;-2.9723,.7989,.782;-3.7188,-1.0536,-1.1682;-4.294,.3703,.7162;-4.6498,-.5557,-.2609;-4.0094,-1.7767,-1.929;-5.032,.7537,1.4194;.1557,-.9753,1.8632;-.979,-.9749,2.3349;1.0124,-.7681,2.7249;.4465,-2.3944,1.0444;-.3491,-2.5713,.2983;1.7629,-2.4936,.378;2.6782,-2.6827,.9644;1.9434,-1.6678,-.704;3.1457,-1.8393,-1.3905;3.2558,-2.8699,-1.7718;3.1514,-1.144,-2.242;4.0217,-1.6207,-.7459;.3706,-3.2037,1.7879;-2.5183,1.9582,1.9804;-1.2302,-1.2291,-2.1964;-6.2954,-1.0982,-.3534; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 108 C1[X(C14H16BCl3N3O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.3393 AuxInfo=1/0/N:31,4,3,26,5,28,18,19,20,16,17,2,15,1,23,38,37,36,11,10,12,30/E:(7,8)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,19.2/rA:38nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHCHC3HOCHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s23;s26;s26;s28;s28;s30;s31;s31;s31;s26;s17;s16;s20;/rC:.2621,.2351,.822;1.0364,1.8358,-.4944;2.2362,2.6376,-.8759;3.3759,1.7988,-.24;2.7349,.9986,.9177;2.3358,2.7544,-1.9622;2.1695,3.645,-.4353;4.214,2.4186,.1024;2.8248,1.5019,1.892;1.343,.9681,.5123;-.2029,1.7288,-.8487;-.6657,.7378,-.0206;3.7668,1.0939,-.9879;3.1228,-.022,1.0162;-2.0107,.3095,-.1091;-2.4002,-.6166,-1.0827;-2.9723,.7989,.782;-3.7188,-1.0536,-1.1682;-4.294,.3703,.7162;-4.6498,-.5557,-.2609;-4.0094,-1.7767,-1.929;-5.032,.7537,1.4194;.1557,-.9753,1.8632;-.979,-.9749,2.3349;1.0124,-.7681,2.7249;.4465,-2.3944,1.0444;-.3491,-2.5713,.2983;1.7629,-2.4936,.378;2.6782,-2.6827,.9644;1.9434,-1.6678,-.704;3.1457,-1.8393,-1.3905;3.2558,-2.8699,-1.7718;3.1514,-1.144,-2.242;4.0217,-1.6207,-.7459;.3706,-3.2037,1.7879;-2.5183,1.9582,1.9804;-1.2302,-1.2291,-2.1964;-6.2954,-1.0982,-.3534; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 1 12 1 16 12 1 1 1 1 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 1 0 1 0 0 1 1 1 1 3 3 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 14.2400000 14.2400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_OMe.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 12 15 15 16 16 17 17 18 18 19 19 20 23 23 23 26 26 26 27 28 28 30 31 31 31 10 12 23 3 10 11 4 6 7 5 8 13 9 10 14 12 15 16 17 18 37 19 36 20 21 20 22 38 24 25 26 27 28 35 37 29 30 31 32 33 34 1.3422 1.3503 1.6001 1.4926 1.3639 1.2934 1.5514 1.0971 1.1015 1.5465 1.0972 1.0996 1.1003 1.4501 1.0962 1.3719 1.4143 1.3991 1.3993 1.3917 1.7275 1.391 1.7281 1.392 1.0891 1.3924 1.089 1.7352 1.2289 1.2327 1.664 1.105 1.4788 1.1016 2.9667 1.1034 1.373 1.3951 1.1043 1.0993 1.1094 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 10 12 3 3 10 2 2 2 4 4 6 3 3 3 5 5 8 4 4 4 9 9 10 1 1 2 2 1 1 11 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 24 24 25 23 23 23 27 27 28 26 26 26 29 28 30 30 30 32 32 33 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 27 28 28 28 30 31 31 31 31 31 31 37 12 23 23 10 11 11 4 6 7 6 7 7 5 8 13 8 13 13 9 10 14 10 14 14 2 5 5 12 11 15 15 16 17 17 18 37 37 19 36 36 20 21 21 20 22 22 19 38 38 24 25 26 25 26 26 27 28 35 28 35 35 37 29 30 30 31 32 33 34 33 34 34 27 101.888 128.0809 129.9376 110.471 138.1247 111.4039 101.2645 112.5399 109.9006 113.3739 112.0224 107.7011 106.3849 112.5658 109.2076 112.0402 108.9538 107.6278 113.0992 101.5031 113.7228 109.6128 108.5028 110.1967 109.6788 136.0501 114.1264 102.5707 114.4422 125.4328 120.1171 120.5826 120.5148 118.9012 120.9554 119.6538 119.3908 121.0054 119.7135 119.2807 118.7697 120.2772 120.9519 118.7388 120.3205 120.9406 121.6268 119.19 119.1828 108.1129 106.3557 108.2604 111.9214 110.5181 111.4617 110.0581 115.7532 106.4037 109.0244 106.7655 108.4339 135.1663 120.694 115.5785 114.3855 115.2827 111.7503 107.9307 111.7388 108.7999 107.8092 108.7395 79.5996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 23 23 10 10 23 23 10 10 10 12 12 12 10 10 10 11 11 11 3 3 11 11 3 10 2 2 2 6 6 6 7 7 7 3 3 3 8 8 8 13 13 13 4 4 9 9 14 14 2 2 1 1 11 11 12 12 17 17 12 12 16 16 15 15 37 37 15 18 15 15 36 36 16 16 21 21 17 17 22 22 1 1 1 24 24 24 25 25 25 23 28 35 23 23 27 27 35 35 26 26 29 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 27 28 28 30 30 30 10 10 10 10 12 12 12 12 23 23 23 23 23 23 3 3 3 3 3 3 10 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 37 37 19 19 19 19 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 37 30 30 31 31 31 2 5 2 5 11 15 11 15 24 25 26 24 25 26 4 6 7 4 6 7 1 5 1 5 12 12 5 8 13 5 8 13 5 8 13 9 10 14 9 10 14 9 10 14 1 2 1 2 1 2 1 15 16 17 16 17 18 37 18 37 19 36 19 36 20 21 20 21 27 27 20 22 20 22 19 38 19 38 18 38 18 38 27 28 35 27 28 35 27 28 35 37 37 37 29 30 29 30 29 30 16 31 31 32 33 34 -1.2682 -176.4559 175.4674 0.2797 1.0237 179.9954 -175.6249 3.3468 148.8494 28.494 -91.3977 -35.3182 -155.6736 84.4347 16.7316 138.1069 -101.8701 -163.0046 -41.6293 78.3937 -178.6248 -2.2826 1.186 177.5282 179.2403 -0.4942 -24.2919 -147.3684 93.1565 -145.0811 91.8424 -27.6328 92.7702 -30.3063 -149.7815 -94.2263 23.1091 141.4209 29.1791 146.5146 -95.1736 148.157 -94.5076 23.8042 161.6667 -13.3679 -78.4958 106.4696 40.8482 -134.1864 -0.3542 -179.3856 -96.8882 82.6851 82.0295 -98.3971 179.3408 -0.6399 -0.2393 179.78 -179.0773 1.1724 0.5031 -179.2472 -0.2367 -179.8523 179.744 0.1285 70.9444 -109.0366 -0.2809 179.6108 179.4705 -0.6378 0.4695 -179.7489 -179.9176 -0.136 -0.2138 -179.9955 179.8952 0.1136 -64.9407 59.2138 179.7441 53.2907 177.4452 -62.0245 178.422 -57.4235 63.1068 66.2039 -61.7604 -178.7099 75.6328 -69.098 -159.6773 55.5919 -43.7933 171.4759 -100.2724 -175.2451 37.7906 58.858 178.4472 -62.0449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00152 0.00181 0.00207 0.00371 0.00424 0.00561 0.00603 0.00731 0.00891 0.00973 0.01116 0.01241 0.01693 0.01768 0.01839 0.02023 0.02168 0.02306 0.02377 0.02495 0.02669 0.02877 0.03177 0.03218 0.03317 0.03507 0.03718 0.03948 0.04044 0.04344 0.04489 0.04639 0.04865 0.05518 0.05748 0.05916 0.06246 0.06576 0.07086 0.07355 0.07841 0.08613 0.08683 0.08789 0.09081 0.09892 0.10570 0.10862 0.11342 0.11958 0.13418 0.13746 0.14476 0.16050 0.17061 0.17340 0.17522 0.17805 0.18344 0.18708 0.18814 0.19268 0.20266 0.20729 0.20895 0.21539 0.22684 0.23109 0.23149 0.23489 0.24654 0.25272 0.27066 0.27501 0.27938 0.28563 0.30015 0.31249 0.31623 0.31984 0.32267 0.33167 0.33389 0.33700 0.33879 0.34122 0.34144 0.34472 0.34641 0.35060 0.35223 0.35296 0.36162 0.37263 0.37333 0.37848 0.40845 0.41197 0.41927 0.43430 0.44699 0.45075 0.46213 0.48891 0.50094 0.52827 0.53134 0.66001 Angle between quadratic step and forces= 65.90 degrees. 1 2 0.00036440 0.00000006 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.53644 2.55176 3.02370 2.82059 2.57734 2.44412 2.93167 2.07321 2.08163 2.92248 2.07332 2.07787 2.07923 2.74026 2.07156 2.59250 2.67269 2.64384 2.64438 2.63000 3.26454 2.62860 3.26567 2.63054 2.05806 2.63132 2.05800 3.27899 2.32223 2.32944 3.14453 2.08813 2.79457 2.08164 5.60631 2.08503 2.59457 2.63640 2.08691 2.07746 2.09637 1.77828 2.23543 2.26784 1.92808 2.41073 1.94437 1.76740 1.96419 1.91813 1.97875 1.95516 1.87974 1.85677 1.96464 1.90603 1.95547 1.90160 1.87846 1.97395 1.77156 1.98484 1.91310 1.89373 1.92329 1.91426 2.37452 1.99188 1.79020 1.99739 2.18921 2.09644 2.10456 2.10338 2.07522 2.11107 2.08835 2.08376 2.11194 2.08939 2.08184 2.07292 2.09923 2.11101 2.07238 2.09999 2.11081 2.12279 2.08026 2.08013 1.88693 1.85626 1.88950 1.95340 1.92890 1.94537 1.92088 2.02027 1.85710 1.90284 1.86341 1.89253 2.35910 2.10651 2.01723 1.99640 2.01206 1.95041 1.88375 1.95021 1.89892 1.88163 1.89786 1.38928 -0.02213 -3.07974 3.06248 0.00488 0.01787 3.14151 -3.06523 0.05841 2.59791 0.49731 -1.59519 -0.61642 -2.71702 1.47366 0.29202 2.41042 -1.77797 -2.84497 -0.72657 1.36823 -3.11759 -0.03984 0.02070 3.09845 3.12833 -0.00863 -0.42397 -2.57206 1.62589 -2.53214 1.60295 -0.48228 1.61915 -0.52895 -2.61418 -1.64456 0.40333 2.46826 0.50927 2.55716 -1.66109 2.58583 -1.64947 0.41546 2.82162 -0.23331 -1.37001 1.85825 0.71294 -2.34199 -0.00618 -3.13087 -1.69102 1.44313 1.43169 -1.71735 3.13009 -0.01117 -0.00418 3.13775 -3.12549 0.02046 0.00878 -3.12845 -0.00413 -3.13901 3.13713 0.00224 1.23821 -1.90305 -0.00490 3.13480 3.13235 -0.01113 0.00820 -3.13721 -3.14015 -0.00237 -0.00373 -3.14151 3.13976 0.00198 -1.13343 1.03348 3.13713 0.93010 3.09700 -1.08253 3.11405 -1.00223 1.10142 1.15548 -1.07792 -3.11908 1.32004 -1.20599 -2.78690 0.97026 -0.76434 2.99282 -1.75008 -3.05860 0.65957 1.02727 3.11449 -1.08289 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 -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 -0.00001 -0.00000 0.00001 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00006 0.00043 0.00035 -0.00004 0.00005 -0.00046 -0.00038 -0.00038 -0.00020 -0.00031 0.00014 0.00033 0.00021 0.00011 0.00012 0.00015 0.00011 0.00012 0.00014 0.00002 0.00008 0.00002 0.00008 -0.00004 -0.00004 -0.00025 -0.00028 -0.00030 -0.00026 -0.00029 -0.00032 -0.00029 -0.00031 -0.00034 0.00032 0.00029 0.00028 0.00036 0.00033 0.00032 0.00039 0.00035 0.00034 -0.00015 -0.00023 -0.00019 -0.00026 -0.00015 -0.00023 0.00005 -0.00003 0.00022 0.00024 0.00031 0.00034 0.00002 -0.00002 -0.00001 -0.00005 -0.00003 -0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00005 0.00003 0.00011 0.00007 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00027 0.00014 0.00021 0.00023 0.00011 0.00017 0.00023 0.00011 0.00017 -0.00034 -0.00017 -0.00022 0.00035 0.00039 0.00018 0.00023 0.00023 0.00028 -0.00000 0.00010 0.00015 -0.00068 -0.00067 -0.00070 0.00001 -0.00000 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00000 0.00001 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0.00012 0.00015 0.00011 0.00012 0.00014 0.00002 0.00008 0.00002 0.00008 -0.00004 -0.00004 -0.00025 -0.00028 -0.00030 -0.00026 -0.00029 -0.00032 -0.00029 -0.00031 -0.00034 0.00032 0.00029 0.00028 0.00036 0.00033 0.00032 0.00039 0.00035 0.00034 -0.00015 -0.00023 -0.00019 -0.00026 -0.00015 -0.00023 0.00005 -0.00003 0.00022 0.00024 0.00031 0.00034 0.00002 -0.00002 -0.00001 -0.00005 -0.00003 -0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00005 0.00003 0.00011 0.00007 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00027 0.00014 0.00021 0.00023 0.00011 0.00017 0.00023 0.00011 0.00017 -0.00034 -0.00017 -0.00022 0.00035 0.00039 0.00018 0.00023 0.00023 0.00028 -0.00000 0.00010 0.00015 -0.00068 -0.00067 -0.00070 2.53645 2.55176 3.02374 2.82059 2.57735 2.44413 2.93167 2.07320 2.08163 2.92245 2.07332 2.07788 2.07923 2.74027 2.07154 2.59249 2.67269 2.64383 2.64439 2.63001 3.26456 2.62858 3.26566 2.63053 2.05806 2.63134 2.05800 3.27899 2.32226 2.32945 3.14446 2.08815 2.79458 2.08163 5.60674 2.08503 2.59458 2.63642 2.08690 2.07746 2.09637 1.77827 2.23545 2.26786 1.92808 2.41073 1.94437 1.76736 1.96422 1.91812 1.97876 1.95515 1.87975 1.85673 1.96468 1.90600 1.95549 1.90158 1.87848 1.97394 1.77153 1.98485 1.91309 1.89377 1.92330 1.91425 2.37456 1.99185 1.79018 1.99742 2.18918 2.09645 2.10456 2.10337 2.07523 2.11107 2.08833 2.08378 2.11193 2.08937 2.08188 2.07291 2.09923 2.11103 2.07238 2.10001 2.11079 2.12280 2.08027 2.08011 1.88679 1.85616 1.88969 1.95335 1.92894 1.94543 1.92080 2.02018 1.85722 1.90285 1.86343 1.89255 2.35915 2.10651 2.01720 1.99640 2.01205 1.95040 1.88375 1.95021 1.89893 1.88165 1.89784 1.38921 -0.02212 -3.07980 3.06291 0.00523 0.01783 3.14156 -3.06570 0.05804 2.59753 0.49712 -1.59550 -0.61627 -2.71669 1.47388 0.29213 2.41054 -1.77782 -2.84486 -0.72645 1.36837 -3.11757 -0.03976 0.02072 3.09853 3.12830 -0.00866 -0.42422 -2.57234 1.62558 -2.53241 1.60266 -0.48260 1.61886 -0.52926 -2.61452 -1.64424 0.40362 2.46854 0.50964 2.55749 -1.66078 2.58622 -1.64912 0.41580 2.82147 -0.23354 -1.37019 1.85798 0.71279 -2.34222 -0.00613 -3.13090 -1.69080 1.44337 1.43199 -1.71702 3.13010 -0.01119 -0.00419 3.13770 -3.12552 0.02046 0.00877 -3.12843 -0.00412 -3.13902 3.13718 0.00227 1.23832 -1.90297 -0.00488 3.13481 3.13234 -0.01115 0.00819 -3.13724 -3.14013 -0.00238 -0.00375 -3.14150 3.13975 0.00200 -1.13316 1.03362 3.13733 0.93033 3.09711 -1.08236 3.11428 -1.00212 1.10159 1.15513 -1.07810 -3.11929 1.32039 -1.20559 -2.78671 0.97049 -0.76411 2.99310 -1.75008 -3.05850 0.65972 1.02658 3.11382 -1.08359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001868 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.644077e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 422 A 400 A 400 698 422 93 92 2312.7121916247 38 38 38 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 -0.0361041472 0.000000 2.212381 0.000000 3.542848 1.492594 0.000000 3.642676 2.353558 1.551374 0.000000 2.589754 2.362135 2.480329 1.546508 0.000000 4.289433 2.164915 1.097093 2.227295 3.396500 0.000000 4.104447 2.135547 1.101549 2.213989 3.025534 1.775364 0.000000 4.571984 3.285244 2.217397 1.097154 2.206553 2.811235 2.444013 0.000000 3.052408 3.000780 3.049202 2.222038 1.100280 4.082029 3.230943 2.443935 0.000000 1.342226 1.363872 2.347742 2.321391 1.450082 3.209309 2.957494 3.242626 2.093908 0.000000 2.288786 1.293371 2.602982 3.630839 3.504823 2.955801 3.077439 4.570458 4.090194 2.195555 0.000000 1.350335 2.080205 3.572334 4.184318 3.537278 4.104369 4.081920 5.162516 4.052823 2.090862 1.371891 0.000000 4.036906 2.872110 2.176743 1.099563 2.169189 2.398826 3.060155 1.772979 3.057395 2.853310 4.022563 4.550810 0.000000 2.878825 3.175863 3.382195 2.226539 1.096220 4.147128 4.057368 2.825222 1.782656 2.098104 4.195622 4.000628 2.382519 0.000000 2.457263 3.429699 4.903438 5.590243 4.904069 5.320124 5.357771 6.575700 5.367350 3.473766 2.414449 1.414326 5.896404 5.265881 0.000000 3.382506 4.262716 5.668194 6.317292 5.742826 5.879393 6.281903 7.373252 6.374798 4.366561 3.222424 2.443596 6.400589 5.938300 1.399061 0.000000 3.283428 4.332930 5.766959 6.507262 5.712322 6.287368 6.001713 7.397872 5.944178 4.327037 3.345690 2.443019 6.973935 6.154639 1.399346 2.409963 0.000000 4.633480 5.604879 7.012267 7.702783 7.086090 7.196526 7.568735 8.752138 7.662521 5.703759 4.495076 3.721243 7.789687 7.255613 2.428455 1.391737 2.791418 0.000000 4.559337 5.659223 7.093578 7.860210 7.059805 7.537426 7.336673 8.772604 7.303469 5.672275 4.586064 3.720573 8.270734 7.433267 2.428656 2.792250 1.390994 2.430930 0.000000 5.091596 6.173038 7.615206 8.363953 7.637936 7.915158 8.011151 9.356533 8.045993 6.231593 5.033822 4.195680 8.607492 7.894880 2.781419 2.395723 2.395056 1.392022 1.392433 0.000000 5.464509 6.369326 7.720221 8.377342 7.828882 7.797051 8.354888 9.452582 8.488550 6.491653 5.286332 4.598380 8.342425 7.913413 3.414535 2.156717 3.880499 1.089081 3.418727 2.164085 0.000000 5.352820 6.454337 7.851296 8.633534 7.786870 8.349963 7.978735 9.486496 7.906435 6.442712 5.423550 4.597600 9.128492 8.201503 3.414900 3.881295 2.156478 3.418555 1.089047 2.164309 4.319764 0.000000 1.600073 3.772982 4.988288 4.742190 3.382576 5.770321 5.539389 5.575631 3.641542 2.647838 3.846371 2.675386 5.044796 3.229497 3.199079 3.916639 3.755180 4.920108 4.788147 5.270735 5.689572 5.486213 0.000000 2.300643 4.468340 5.804807 5.769616 4.437969 6.584847 6.239379 6.592892 4.560602 3.533900 4.248180 2.929051 6.151698 4.412677 2.947401 3.718656 3.087237 4.447956 3.926683 4.515350 5.292153 4.500291 1.228872 0.000000 2.278288 4.140616 5.105102 4.578876 3.058430 6.010724 5.549905 5.223258 3.021781 2.831886 4.525731 3.552697 4.983868 2.816058 4.281669 5.115452 4.702023 6.133746 5.787006 6.404771 6.920649 6.368293 1.232687 2.039782 0.000000 2.645319 4.539840 5.675477 5.273935 4.094520 6.254565 6.452318 6.184344 4.642814 3.520404 4.583260 3.490240 5.227161 3.576591 3.831427 3.973578 4.685549 4.903382 5.497622 5.572843 5.392379 6.329691 1.664014 2.390089 2.406127 0.000000 2.919580 4.687299 5.932561 5.767524 4.758079 6.378309 6.747178 6.764615 5.404160 3.928959 4.452897 3.339502 5.659491 4.366850 3.350568 3.152047 4.298070 3.976030 4.938617 4.782343 4.357736 5.851644 2.291553 2.663287 3.315754 1.104993 0.000000 3.145715 4.475750 5.303304 4.626962 3.664896 5.774654 6.205562 5.496665 4.402698 3.489676 4.816420 4.061901 4.330323 2.892363 4.726026 4.794677 5.781555 5.874841 6.708430 6.729507 6.257475 7.602651 2.663504 3.695158 3.008140 1.478822 2.115007 0.000000 3.790985 5.023955 5.646881 4.692725 3.682029 6.184228 6.500586 5.396738 4.288671 3.913529 5.572197 4.883825 4.388562 2.698147 5.664988 5.852381 6.639539 6.937138 7.615417 7.728184 7.342812 8.453582 3.175867 4.262655 3.088717 2.251682 3.101775 1.103351 0.000000 2.962491 3.625129 4.318737 3.779567 3.219638 4.614485 5.324374 4.743910 4.190814 2.964409 4.020491 3.614028 3.321580 2.656880 4.460778 4.485025 5.697072 5.714280 6.713855 6.700927 6.078494 7.682948 3.203964 4.272573 3.665179 2.413557 2.660175 1.372989 2.086480 0.000000 4.184930 4.331100 4.597226 3.822669 3.681073 4.699519 5.651789 4.636783 4.694812 3.840823 4.923234 4.800531 3.025202 3.015878 5.731348 5.687482 7.007863 6.912926 8.041790 7.980798 7.175643 9.027388 4.502525 5.624832 4.757633 3.677284 3.949928 2.338294 2.544638 1.395123 0.000000 5.033011 5.357303 5.672225 4.915053 4.740247 5.702249 6.738652 5.691982 5.720267 4.858604 5.827758 5.608968 4.072768 3.987656 6.372578 6.127256 7.666256 7.232483 8.584247 8.374757 7.348711 9.591755 5.139368 6.195932 5.447108 4.006155 4.167772 2.644213 2.802735 2.075522 1.104345 0.000000 4.431505 4.050479 4.123586 3.566301 3.840293 3.992659 5.211740 4.395134 4.919055 3.913732 4.630955 4.800661 2.638133 3.446097 5.771458 5.695884 7.100671 6.954244 8.153464 8.070284 7.195560 9.163788 5.084762 6.167377 5.420965 4.436254 4.554608 3.257845 3.587792 2.024672 1.099346 1.791824 0.000000 4.476252 4.574059 4.619235 3.516520 3.359152 4.843869 5.590515 4.131832 4.259247 3.931941 5.392267 5.297179 2.737243 2.543388 6.365630 6.508685 7.556785 7.772739 8.674847 8.750068 8.119295 9.607026 4.708431 5.908896 4.672169 4.072569 4.593311 2.669681 2.420314 2.079299 1.109353 1.788753 1.795226 0.000000 3.573473 5.572060 6.685500 6.178129 4.899582 7.309176 7.421766 7.015846 5.308110 4.469487 5.622235 4.458635 6.140734 4.277090 4.648851 4.755103 5.311060 5.484923 5.973295 6.034335 5.919104 6.707041 2.240016 2.662371 2.687393 1.101559 1.771063 2.104891 2.504927 3.322904 4.434480 4.594261 5.311776 4.717673 0.000000 3.470129 4.333105 5.587965 6.300615 5.444866 6.304023 5.536862 7.004502 5.363336 4.248002 3.663000 2.987562 7.004363 6.055867 2.709580 4.003282 1.728119 4.519483 2.696777 3.985755 5.608559 2.843179 3.971114 3.331391 4.522571 5.348999 5.296392 6.380897 7.040940 6.345134 7.606949 8.410145 7.720008 7.938082 5.918456 0.000000 3.671711 4.174652 5.358202 5.849100 5.512003 5.351610 6.198028 6.944737 6.373091 4.334244 3.408939 2.986885 5.641567 5.543188 2.707998 1.727518 4.002269 2.698349 4.519767 3.986579 2.845230 5.608811 4.297127 4.545338 5.427853 3.830411 2.966732 4.145521 5.232532 3.534322 4.491181 4.795531 4.382718 5.462597 4.726095 5.409582 0.000000 6.794061 7.898284 9.328225 10.096480 9.357215 9.587906 9.703501 11.091524 9.745747 7.960090 6.734652 5.930824 10.317736 9.577911 4.516583 3.991982 3.991283 2.702690 2.702933 1.735166 2.858051 2.858075 6.822394 5.958679 7.936575 7.006203 6.160560 8.210865 9.207202 8.265838 9.526750 9.817138 9.633846 10.337747 7.311171 5.390164 5.391618 0.000000 C14H16BCl3N3O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.3393 AuxInfo=1/0/N:31,4,3,26,5,28,18,19,20,16,17,2,15,1,23,38,37,36,11,10,12,30/E:(7,8)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,19.2/rA:38nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHCHC3HOCHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s23;s26;s26;s28;s28;s30;s31;s31;s31;s26;s17;s16;s20;/rC:1.1226,.5653,.7289;2.0503,1.3387,-1.1247;3.319,1.7991,-1.7622;4.3737,1.2681,-.7561;3.6479,1.125,.602;3.4475,1.4029,-2.7771;3.3279,2.8986,-1.8282;5.2539,1.9193,-.6859;3.7616,2.0088,1.2474;2.2658,1.005,.18;.813,1.1639,-1.4584;.2549,.69,-.2982;4.7184,.2764,-1.083;3.9483,.2376,1.1713;-1.1191,.3574,-.2559;-1.5663,-.8821,-.7259;-2.0529,1.26,.2653;-2.9148,-1.2228,-.6754;-3.4041,.936,.3294;-3.8175,-.3073,-.1419;-3.2504,-2.1917,-1.0421;-4.1203,1.6445,.7431;.8977,-.0301,2.197;-.2414,.2589,2.5561;1.7529,.4893,2.9169;1.0848,-1.682,2.1239;.2908,-2.1259,1.4967;2.4003,-2.1591,1.6457;3.2861,-2.1207,2.3025;2.6679,-1.9287,.3189;3.8641,-2.4718,-.1506;3.8954,-3.5678,-.0191;3.9427,-2.2412,-1.2227;4.7434,-2.0421,.3717;.9288,-2.0582,3.1474;-1.5262,2.8047,.8337;-.4311,-2.0089,-1.3785;-5.5004,-.7233,-.0676; 0.3835848 0.1528677 0.1321775 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 417 417 417 417 417 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -2186.69697924208 -2186.69697924 1 0.7539 2.175526047365e+03 -9.776470885255e+03 3.101571771170e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572497432 LenY= 1572318907 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7539 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11437 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.69D-14 1.00D-09 XBig12= 2.33D+02 3.91D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.69D-14 1.00D-09 XBig12= 1.84D+01 4.84D-01. 114 vectors produced by pass 2 Test12= 5.69D-14 1.00D-09 XBig12= 5.96D-01 1.17D-01. 114 vectors produced by pass 3 Test12= 5.69D-14 1.00D-09 XBig12= 1.04D-02 9.84D-03. 114 vectors produced by pass 4 Test12= 5.69D-14 1.00D-09 XBig12= 1.37D-04 1.14D-03. 114 vectors produced by pass 5 Test12= 5.69D-14 1.00D-09 XBig12= 1.27D-06 8.23D-05. 114 vectors produced by pass 6 Test12= 5.69D-14 1.00D-09 XBig12= 1.18D-08 7.20D-06. 67 vectors produced by pass 7 Test12= 5.69D-14 1.00D-09 XBig12= 8.83D-11 8.24D-07. 12 vectors produced by pass 8 Test12= 5.69D-14 1.00D-09 XBig12= 7.63D-13 6.33D-08. 3 vectors produced by pass 9 Test12= 5.69D-14 1.00D-09 XBig12= 9.47D-15 1.25D-08. 2 vectors produced by pass 10 Test12= 5.69D-14 1.00D-09 XBig12= 2.24D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 882 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.28 Bohr**3. 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78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5740 31.4388 38.2887 50.6469 59.0841 88.5645 96.5648 118.3884 129.0681 137.1323 165.9478 172.3679 193.0331 202.2837 208.5669 215.7599 231.4334 233.4551 266.5835 291.5490 300.3383 329.7553 384.7499 389.8726 417.3159 444.1251 493.8233 530.6538 545.7631 554.7496 555.1928 584.2628 624.3450 634.5773 665.1636 698.4306 716.5844 755.9114 773.2280 779.0095 785.4303 825.0769 843.7117 861.7487 873.1401 894.5530 899.2596 905.1687 906.7045 933.2622 960.4995 994.6622 1027.1307 1052.9825 1088.2626 1089.6657 1105.6514 1121.0264 1143.1207 1172.5090 1183.9807 1186.3851 1190.4638 1198.7148 1204.6026 1207.0899 1217.5999 1236.9382 1240.1761 1244.0518 1291.9978 1314.9423 1322.7448 1332.6910 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -2186.6969792 0.75392 0. 0.750012 2.112E-9 4.006E-6 0.2885043 0.30976 -2186.3872193 -2186.3862751 -2186.4611916 15.0864828,-4.643307,-10.4431758,8.6059494,-3.5380535,5.4442978 C01 [X(C14H16B1Cl3N3O1)] 1.3851922 1.4938754 -1.079697 0.6480992 0.1326738 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-0.000002343 0.000000327 0.000000404 0.000002826 343.3393 AuxInfo=1/0/N:31,4,3,26,5,28,18,19,20,16,17,2,15,1,23,38,37,36,11,10,12,30/E:(7,8)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,19.2/rA:38nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHCHC3HOCHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s23;s26;s26;s28;s28;s30;s31;s31;s31;s26;s17;s16;s20;/rC:.2621,.2351,.822;1.0364,1.8358,-.4944;2.2362,2.6376,-.8759;3.3759,1.7988,-.24;2.7349,.9986,.9177;2.3358,2.7544,-1.9622;2.1695,3.645,-.4353;4.214,2.4186,.1024;2.8248,1.5019,1.892;1.343,.9681,.5123;-.2029,1.7288,-.8487;-.6657,.7378,-.0206;3.7668,1.0939,-.9879;3.1228,-.022,1.0162;-2.0107,.3095,-.1091;-2.4002,-.6166,-1.0827;-2.9723,.7989,.782;-3.7188,-1.0536,-1.1682;-4.294,.3703,.7162;-4.6498,-.5557,-.2609;-4.0094,-1.7767,-1.929;-5.032,.7537,1.4194;.1557,-.9753,1.8632;-.979,-.9749,2.3349;1.0124,-.7681,2.7249;.4465,-2.3944,1.0444;-.3491,-2.5713,.2983;1.7629,-2.4936,.378;2.6782,-2.6827,.9644;1.9434,-1.6678,-.704;3.1457,-1.8393,-1.3905;3.2558,-2.8699,-1.7718;3.1514,-1.144,-2.242;4.0217,-1.6207,-.7459;.3706,-3.2037,1.7879;-2.5183,1.9582,1.9804;-1.2302,-1.2291,-2.1964;-6.2954,-1.0982,-.3534; Gaussian 16 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C14H16BCl3N3O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.3393 AuxInfo=1/0/N:31,4,3,26,5,28,18,19,20,16,17,2,15,1,23,38,37,36,11,10,12,30/E:(7,8)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,19.2/rA:38nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHCHC3HOCHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s23;s26;s26;s28;s28;s30;s31;s31;s31;s26;s17;s16;s20;/rC:.2621,.2351,.822;1.0364,1.8358,-.4944;2.2362,2.6376,-.8759;3.3759,1.7988,-.24;2.7349,.9986,.9177;2.3358,2.7544,-1.9622;2.1695,3.645,-.4353;4.214,2.4186,.1024;2.8248,1.5019,1.892;1.343,.9681,.5123;-.2029,1.7288,-.8487;-.6657,.7378,-.0206;3.7668,1.0939,-.9879;3.1228,-.022,1.0162;-2.0107,.3095,-.1091;-2.4002,-.6166,-1.0827;-2.9723,.7989,.782;-3.7188,-1.0536,-1.1682;-4.294,.3703,.7162;-4.6498,-.5557,-.2609;-4.0094,-1.7767,-1.929;-5.032,.7537,1.4194;.1557,-.9753,1.8632;-.979,-.9749,2.3349;1.0124,-.7681,2.7249;.4465,-2.3944,1.0444;-.3491,-2.5713,.2983;1.7629,-2.4936,.378;2.6782,-2.6827,.9644;1.9434,-1.6678,-.704;3.1457,-1.8393,-1.3905;3.2558,-2.8699,-1.7718;3.1514,-1.144,-2.242;4.0217,-1.6207,-.7459;.3706,-3.2037,1.7879;-2.5183,1.9582,1.9804;-1.2302,-1.2291,-2.1964;-6.2954,-1.0982,-.3534; chk=4tay_OMe.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 12 12 12 12 1 1 1 1 14 14 14 1 1 12 12 12 12 12 12 1 1 11 1 1 12 1 12 1 16 12 1 1 1 1 35 35 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 34.9688527 0 0 0 0 0 1 1 1 1 2 2 2 1 1 0 0 0 0 0 0 1 1 3 1 1 0 1 0 1 0 0 1 1 1 1 3 3 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 14.2400000 14.2400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4tay_OMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1068 A 939 A 939 1448 1068 93 92 2312.7121916247 38 38 38 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 -0.0361041472 0.000000 2.212381 0.000000 3.542848 1.492594 0.000000 3.642676 2.353558 1.551374 0.000000 2.589754 2.362135 2.480329 1.546508 0.000000 4.289433 2.164915 1.097093 2.227295 3.396500 0.000000 4.104447 2.135547 1.101549 2.213989 3.025534 1.775364 0.000000 4.571984 3.285244 2.217397 1.097154 2.206553 2.811235 2.444013 0.000000 3.052408 3.000780 3.049202 2.222038 1.100280 4.082029 3.230943 2.443935 0.000000 1.342226 1.363872 2.347742 2.321391 1.450082 3.209309 2.957494 3.242626 2.093908 0.000000 2.288786 1.293371 2.602982 3.630839 3.504823 2.955801 3.077439 4.570458 4.090194 2.195555 0.000000 1.350335 2.080205 3.572334 4.184318 3.537278 4.104369 4.081920 5.162516 4.052823 2.090862 1.371891 0.000000 4.036906 2.872110 2.176743 1.099563 2.169189 2.398826 3.060155 1.772979 3.057395 2.853310 4.022563 4.550810 0.000000 2.878825 3.175863 3.382195 2.226539 1.096220 4.147128 4.057368 2.825222 1.782656 2.098104 4.195622 4.000628 2.382519 0.000000 2.457263 3.429699 4.903438 5.590243 4.904069 5.320124 5.357771 6.575700 5.367350 3.473766 2.414449 1.414326 5.896404 5.265881 0.000000 3.382506 4.262716 5.668194 6.317292 5.742826 5.879393 6.281903 7.373252 6.374798 4.366561 3.222424 2.443596 6.400589 5.938300 1.399061 0.000000 3.283428 4.332930 5.766959 6.507262 5.712322 6.287368 6.001713 7.397872 5.944178 4.327037 3.345690 2.443019 6.973935 6.154639 1.399346 2.409963 0.000000 4.633480 5.604879 7.012267 7.702783 7.086090 7.196526 7.568735 8.752138 7.662521 5.703759 4.495076 3.721243 7.789687 7.255613 2.428455 1.391737 2.791418 0.000000 4.559337 5.659223 7.093578 7.860210 7.059805 7.537426 7.336673 8.772604 7.303469 5.672275 4.586064 3.720573 8.270734 7.433267 2.428656 2.792250 1.390994 2.430930 0.000000 5.091596 6.173038 7.615206 8.363953 7.637936 7.915158 8.011151 9.356533 8.045993 6.231593 5.033822 4.195680 8.607492 7.894880 2.781419 2.395723 2.395056 1.392022 1.392433 0.000000 5.464509 6.369326 7.720221 8.377342 7.828882 7.797051 8.354888 9.452582 8.488550 6.491653 5.286332 4.598380 8.342425 7.913413 3.414535 2.156717 3.880499 1.089081 3.418727 2.164085 0.000000 5.352820 6.454337 7.851296 8.633534 7.786870 8.349963 7.978735 9.486496 7.906435 6.442712 5.423550 4.597600 9.128492 8.201503 3.414900 3.881295 2.156478 3.418555 1.089047 2.164309 4.319764 0.000000 1.600073 3.772982 4.988288 4.742190 3.382576 5.770321 5.539389 5.575631 3.641542 2.647838 3.846371 2.675386 5.044796 3.229497 3.199079 3.916639 3.755180 4.920108 4.788147 5.270735 5.689572 5.486213 0.000000 2.300643 4.468340 5.804807 5.769616 4.437969 6.584847 6.239379 6.592892 4.560602 3.533900 4.248180 2.929051 6.151698 4.412677 2.947401 3.718656 3.087237 4.447956 3.926683 4.515350 5.292153 4.500291 1.228872 0.000000 2.278288 4.140616 5.105102 4.578876 3.058430 6.010724 5.549905 5.223258 3.021781 2.831886 4.525731 3.552697 4.983868 2.816058 4.281669 5.115452 4.702023 6.133746 5.787006 6.404771 6.920649 6.368293 1.232687 2.039782 0.000000 2.645319 4.539840 5.675477 5.273935 4.094520 6.254565 6.452318 6.184344 4.642814 3.520404 4.583260 3.490240 5.227161 3.576591 3.831427 3.973578 4.685549 4.903382 5.497622 5.572843 5.392379 6.329691 1.664014 2.390089 2.406127 0.000000 2.919580 4.687299 5.932561 5.767524 4.758079 6.378309 6.747178 6.764615 5.404160 3.928959 4.452897 3.339502 5.659491 4.366850 3.350568 3.152047 4.298070 3.976030 4.938617 4.782343 4.357736 5.851644 2.291553 2.663287 3.315754 1.104993 0.000000 3.145715 4.475750 5.303304 4.626962 3.664896 5.774654 6.205562 5.496665 4.402698 3.489676 4.816420 4.061901 4.330323 2.892363 4.726026 4.794677 5.781555 5.874841 6.708430 6.729507 6.257475 7.602651 2.663504 3.695158 3.008140 1.478822 2.115007 0.000000 3.790985 5.023955 5.646881 4.692725 3.682029 6.184228 6.500586 5.396738 4.288671 3.913529 5.572197 4.883825 4.388562 2.698147 5.664988 5.852381 6.639539 6.937138 7.615417 7.728184 7.342812 8.453582 3.175867 4.262655 3.088717 2.251682 3.101775 1.103351 0.000000 2.962491 3.625129 4.318737 3.779567 3.219638 4.614485 5.324374 4.743910 4.190814 2.964409 4.020491 3.614028 3.321580 2.656880 4.460778 4.485025 5.697072 5.714280 6.713855 6.700927 6.078494 7.682948 3.203964 4.272573 3.665179 2.413557 2.660175 1.372989 2.086480 0.000000 4.184930 4.331100 4.597226 3.822669 3.681073 4.699519 5.651789 4.636783 4.694812 3.840823 4.923234 4.800531 3.025202 3.015878 5.731348 5.687482 7.007863 6.912926 8.041790 7.980798 7.175643 9.027388 4.502525 5.624832 4.757633 3.677284 3.949928 2.338294 2.544638 1.395123 0.000000 5.033011 5.357303 5.672225 4.915053 4.740247 5.702249 6.738652 5.691982 5.720267 4.858604 5.827758 5.608968 4.072768 3.987656 6.372578 6.127256 7.666256 7.232483 8.584247 8.374757 7.348711 9.591755 5.139368 6.195932 5.447108 4.006155 4.167772 2.644213 2.802735 2.075522 1.104345 0.000000 4.431505 4.050479 4.123586 3.566301 3.840293 3.992659 5.211740 4.395134 4.919055 3.913732 4.630955 4.800661 2.638133 3.446097 5.771458 5.695884 7.100671 6.954244 8.153464 8.070284 7.195560 9.163788 5.084762 6.167377 5.420965 4.436254 4.554608 3.257845 3.587792 2.024672 1.099346 1.791824 0.000000 4.476252 4.574059 4.619235 3.516520 3.359152 4.843869 5.590515 4.131832 4.259247 3.931941 5.392267 5.297179 2.737243 2.543388 6.365630 6.508685 7.556785 7.772739 8.674847 8.750068 8.119295 9.607026 4.708431 5.908896 4.672169 4.072569 4.593311 2.669681 2.420314 2.079299 1.109353 1.788753 1.795226 0.000000 3.573473 5.572060 6.685500 6.178129 4.899582 7.309176 7.421766 7.015846 5.308110 4.469487 5.622235 4.458635 6.140734 4.277090 4.648851 4.755103 5.311060 5.484923 5.973295 6.034335 5.919104 6.707041 2.240016 2.662371 2.687393 1.101559 1.771063 2.104891 2.504927 3.322904 4.434480 4.594261 5.311776 4.717673 0.000000 3.470129 4.333105 5.587965 6.300615 5.444866 6.304023 5.536862 7.004502 5.363336 4.248002 3.663000 2.987562 7.004363 6.055867 2.709580 4.003282 1.728119 4.519483 2.696777 3.985755 5.608559 2.843179 3.971114 3.331391 4.522571 5.348999 5.296392 6.380897 7.040940 6.345134 7.606949 8.410145 7.720008 7.938082 5.918456 0.000000 3.671711 4.174652 5.358202 5.849100 5.512003 5.351610 6.198028 6.944737 6.373091 4.334244 3.408939 2.986885 5.641567 5.543188 2.707998 1.727518 4.002269 2.698349 4.519767 3.986579 2.845230 5.608811 4.297127 4.545338 5.427853 3.830411 2.966732 4.145521 5.232532 3.534322 4.491181 4.795531 4.382718 5.462597 4.726095 5.409582 0.000000 6.794061 7.898284 9.328225 10.096480 9.357215 9.587906 9.703501 11.091524 9.745747 7.960090 6.734652 5.930824 10.317736 9.577911 4.516583 3.991982 3.991283 2.702690 2.702933 1.735166 2.858051 2.858075 6.822394 5.958679 7.936575 7.006203 6.160560 8.210865 9.207202 8.265838 9.526750 9.817138 9.633846 10.337747 7.311171 5.390164 5.391618 0.000000 C14H16BCl3N3O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.3393 AuxInfo=1/0/N:31,4,3,26,5,28,18,19,20,16,17,2,15,1,23,38,37,36,11,10,12,30/E:(7,8)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,19.2/rA:38nC3C3CCCHHHHNN2NHHC3C3C3C3C3C3HHB4HHCHC3HOCHHHHClClCl/rB:;s2;s3;s4;s3;s3;s4;s5;s1s2s5;s2;s1s11;s4;s5;s12;s15;s15;s16;s17;s18s19;s18;s19;s1;s23;s23;s23;s26;s26;s28;s28;s30;s31;s31;s31;s26;s17;s16;s20;/rC:1.1226,.5653,.7289;2.0503,1.3387,-1.1247;3.319,1.7991,-1.7622;4.3737,1.2681,-.7561;3.6479,1.125,.602;3.4475,1.4029,-2.7771;3.3279,2.8986,-1.8282;5.2539,1.9193,-.6859;3.7616,2.0088,1.2474;2.2658,1.005,.18;.813,1.1639,-1.4584;.2549,.69,-.2982;4.7184,.2764,-1.083;3.9483,.2376,1.1713;-1.1191,.3574,-.2559;-1.5663,-.8821,-.7259;-2.0529,1.26,.2653;-2.9148,-1.2228,-.6754;-3.4041,.936,.3294;-3.8175,-.3073,-.1419;-3.2504,-2.1917,-1.0421;-4.1203,1.6445,.7431;.8977,-.0301,2.197;-.2414,.2589,2.5561;1.7529,.4893,2.9169;1.0848,-1.682,2.1239;.2908,-2.1259,1.4967;2.4003,-2.1591,1.6457;3.2861,-2.1207,2.3025;2.6679,-1.9287,.3189;3.8641,-2.4718,-.1506;3.8954,-3.5678,-.0191;3.9427,-2.2412,-1.2227;4.7434,-2.0421,.3717;.9288,-2.0582,3.1474;-1.5262,2.8047,.8337;-.4311,-2.0089,-1.3785;-5.5004,-.7233,-.0676; 0.3835848 0.1528677 0.1321775 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1043 1043 1043 1043 1043 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -2187.51252481966 -2187.64134805227 -0.128823232613 -2188.03864566034 -0.397297608073 -2188.03981654788 -0.001170887542 -2188.03992619314 -0.000109645256 -2188.03994138142 -0.000015188280 -2188.03994305638 -0.000001674964 -2188.03994344782 -0.000000391436 -2188.03994351784 -0.000000070026 -2188.03994353256 -0.000000014718 -2188.03994353691 -0.000000004343 -2188.03994353746 -0.000000000549 -2188.03994353755 -0.000000000090 -2188.03994353758 -0.000000000039 -2188.03994354 14 0.7543 2.181815256268e+03 -9.785402512072e+03 3.102871224789e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570560024 LenY= 1569418332 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7543 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 C C C C C H H H H N N N H H C C C C C C H H B H H C H C H O C H H H H Cl Cl Cl 13 13 13 13 13 1 1 1 1 14 14 14 1 1 13 13 13 13 13 13 1 1 11 1 1 13 1 13 1 17 13 1 1 1 1 35 35 35 -0.00318 -0.00040 0.00003 0.00013 0.00018 -0.00003 -0.00006 0.00001 0.00010 0.00128 0.00040 0.00093 0.00004 0.00007 -0.00022 0.00041 0.00010 -0.00003 0.00004 0.00002 0.00001 0.00000 0.04073 0.00085 -0.00059 -0.02404 0.00953 0.14427 -0.00457 0.01914 0.00549 0.00105 -0.00042 0.00159 0.00337 0.00035 0.00030 0.00000 -3.58053 -0.44731 0.03483 0.15066 0.20194 -0.13465 -0.26523 0.04049 0.42832 0.41467 0.12976 0.30111 0.18565 0.31499 -0.24879 0.45862 0.11395 -0.03305 0.04212 0.01852 0.03590 0.00967 58.42119 3.81519 -2.63527 -27.02780 42.59295 162.19245 -20.42091 -11.60089 6.16644 4.68068 -1.86006 7.09220 15.04336 0.15247 0.13090 0.00182 -1.27762 -0.15961 0.01243 0.05376 0.07206 -0.04805 -0.09464 0.01445 0.15284 0.14797 0.04630 0.10744 0.06624 0.11240 -0.08878 0.16365 0.04066 -0.01179 0.01503 0.00661 0.01281 0.00345 20.84613 1.36135 -0.94033 -9.64419 15.19822 57.87430 -7.28669 -4.13949 2.20034 1.67018 -0.66371 2.53067 5.36784 0.05440 0.04671 0.00065 -1.19434 -0.14921 0.01162 0.05025 0.06736 -0.04492 -0.08847 0.01351 0.14287 0.13832 0.04328 0.10044 0.06193 0.10507 -0.08299 0.15298 0.03801 -0.01102 0.01405 0.00618 0.01197 0.00323 19.48721 1.27261 -0.87903 -9.01550 14.20748 54.10158 -6.81168 -3.86964 2.05690 1.56131 -0.62045 2.36570 5.01792 0.05086 0.04366 0.00061 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 -0.002019 -0.000344 -0.000863 -0.000677 -0.002299 -0.000694 -0.000561 -0.000078 -0.000991 -0.012035 -0.004083 -0.007601 -0.000097 -0.001229 0.001030 0.001032 0.000574 0.001116 0.000768 0.000660 0.000856 0.000456 -0.019987 0.003195 -0.003646 -0.005744 0.017295 -0.478713 0.018380 -0.185759 0.011834 0.000906 -0.000851 0.009084 0.002730 -0.000057 0.000292 0.000347 0.002593 -0.000982 0.000626 0.001263 0.004704 0.000143 0.000616 0.000563 0.002513 0.021378 0.006044 0.013529 0.000105 0.005251 -0.000310 -0.001255 -0.000272 -0.000620 -0.000210 -0.000438 -0.000584 -0.000111 0.045080 0.000913 0.006770 0.031276 -0.009551 0.995731 0.000123 0.500602 -0.012341 -0.002688 -0.004295 -0.005769 -0.008157 0.000258 -0.001985 -0.000295 -0.000574 0.001326 0.000237 -0.000586 -0.002405 0.000551 -0.000055 -0.000485 -0.001522 -0.009343 -0.001962 -0.005927 -0.000009 -0.004022 -0.000720 0.000223 -0.000301 -0.000496 -0.000558 -0.000222 -0.000272 -0.000346 -0.025093 -0.004109 -0.003124 -0.025532 -0.007745 -0.517017 -0.018504 -0.314842 0.000507 0.001782 0.005146 -0.003315 0.005427 -0.000201 0.001693 -0.000052 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 -0.004188 0.000421 0.000405 0.001472 0.001664 0.000266 0.000254 0.001039 0.001502 -0.008270 -0.003073 -0.006688 0.001782 0.006528 -0.001319 -0.000717 -0.001072 -0.000267 -0.000576 -0.000366 0.000009 -0.000438 -0.018226 -0.004633 0.000795 -0.025339 -0.002952 0.201748 0.003763 0.271006 0.001049 -0.007405 -0.000255 0.001062 -0.002024 -0.001454 -0.000236 -0.000156 -0.000125 0.000504 -0.000315 -0.001052 -0.000315 -0.000363 -0.000185 -0.000557 -0.000046 -0.002684 -0.000085 -0.000258 -0.001846 -0.001033 0.001237 0.001904 0.000371 0.000775 0.000328 0.000426 0.000699 0.000115 -0.000040 -0.003259 0.001012 -0.005998 0.003132 0.015847 0.061111 -0.014274 -0.014330 -0.009217 -0.007103 -0.006571 -0.013253 0.000832 0.002826 0.000225 0.000317 -0.003116 -0.001422 -0.001625 -0.002697 -0.001099 -0.000845 -0.000756 -0.000195 0.006420 0.002851 0.005168 -0.001806 -0.002190 -0.000616 -0.000382 -0.000392 -0.000036 -0.000063 -0.000253 0.000013 -0.000062 0.000205 0.000995 0.006795 0.008198 -0.000836 0.087247 0.002037 -0.014167 -0.002086 0.005630 0.000640 -0.000705 0.003004 -0.000953 -0.000574 -0.000087 0.8606 0.5092 -0.0136 0.0419 -0.0442 0.9981 -0.5076 0.8595 0.0593 -0.0045 -6.0E-4 0.0051 -0.603 -0.08 0.683 -0.215 -0.028 0.244 -0.201 -0.027 0.228 1 C 13 -0.2108 0.7992 0.5629 0.9765 0.1991 0.0831 0.0457 -0.5671 0.8224 -0.0033 -2.0E-4 0.0035 -0.441 -0.029 0.47 -0.157 -0.01 0.168 -0.147 -0.01 0.157 2 C 13 -0.4144 0.652 0.635 0.8924 0.1541 0.4242 0.1787 0.7424 -0.6456 -0.001 -9.0E-4 0.002 -0.137 -0.127 0.263 -0.049 -0.045 0.094 -0.046 -0.042 0.088 3 C 13 0.6525 0.089 0.7525 -0.6217 0.6307 0.4645 0.4333 0.7709 -0.4668 -0.0017 -0.0014 0.0031 -0.227 -0.186 0.413 -0.081 -0.066 0.147 -0.076 -0.062 0.138 4 C 13 -0.2881 0.3558 0.889 0.9366 -0.0885 0.339 0.1993 0.9304 -0.3077 -0.0034 -0.0026 0.006 -0.454 -0.345 0.799 -0.162 -0.123 0.285 -0.151 -0.115 0.266 5 C 13 0.7662 0.3833 0.5158 -0.6121 0.6798 0.4041 -0.1958 -0.6253 0.7554 -8.0E-4 -7.0E-4 0.0016 -0.429 -0.4 0.829 -0.153 -0.143 0.296 -0.143 -0.133 0.277 6 H 1 0.4685 0.4274 0.7732 0.8667 -0.3923 -0.3082 0.1716 0.8145 -0.5542 -6.0E-4 -6.0E-4 0.0012 -0.339 -0.325 0.664 -0.121 -0.116 0.237 -0.113 -0.109 0.222 7 H 1 0.2207 0.3226 0.9204 0.8078 -0.5893 0.0128 0.5465 0.7408 -0.3907 -9.0E-4 -8.0E-4 0.0017 -0.471 -0.451 0.922 -0.168 -0.161 0.329 -0.157 -0.15 0.308 8 H 1 0.7448 -0.3028 -0.5947 0.5703 -0.1738 0.8028 0.3465 0.9371 -0.0433 -0.0016 -0.0015 0.0031 -0.835 -0.807 1.642 -0.298 -0.288 0.586 -0.278 -0.269 0.548 9 H 1 0.9413 0.1651 0.2943 -0.2478 -0.2536 0.935 -0.229 0.9531 0.1978 -0.0143 -0.0104 0.0247 -0.552 -0.4 0.953 -0.197 -0.143 0.34 -0.184 -0.133 0.318 10 N 14 0.9116 0.3174 -0.2613 0.3305 -0.1881 0.9249 -0.2444 0.9294 0.2764 -0.0051 -0.0026 0.0077 -0.198 -0.099 0.297 -0.071 -0.035 0.106 -0.066 -0.033 0.099 11 N 14 0.8736 0.3274 -0.36 0.4099 -0.0967 0.907 -0.2621 0.9399 0.2187 -0.01 -0.0066 0.0166 -0.386 -0.254 0.64 -0.138 -0.091 0.228 -0.129 -0.085 0.214 12 N 14 0.7389 -0.0517 0.6718 -0.363 0.8095 0.4615 0.5677 0.5849 -0.5793 -0.0019 -0.0017 0.0036 -1.014 -0.92 1.933 -0.362 -0.328 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2.02185 2.02474 2.04171 2.04971 2.05431 2.06706 2.07096 2.08186 2.09260 2.09898 2.10717 2.10958 2.11342 2.12068 2.13490 2.13709 2.14190 2.15640 2.16409 2.17139 2.17483 2.17862 2.19675 2.19998 2.20347 2.20788 2.21694 2.21774 2.21951 2.22653 2.23495 2.24582 2.24701 2.27519 2.28113 2.28913 2.29901 2.30964 2.31338 2.32054 2.32180 2.32784 2.33638 2.33865 2.34547 2.34801 2.35939 2.36095 2.37055 2.37748 2.38621 2.39434 2.39912 2.40702 2.40726 2.41027 2.41590 2.42767 2.42948 2.44018 2.44985 2.45529 2.46107 2.47483 2.47669 2.50124 2.50280 2.51649 2.51945 2.53395 2.55851 2.57526 2.57750 2.58758 2.59796 2.60346 2.61067 2.62978 2.63976 2.65627 2.65832 2.67297 2.67577 2.68749 2.70002 2.70765 2.71867 2.72016 2.73594 2.74011 2.75035 2.76118 2.77504 2.78107 2.78700 2.79433 2.80385 2.80973 2.81187 2.83804 2.84977 2.85393 2.86050 2.87276 2.87802 2.88389 2.88594 2.89468 2.89696 2.90615 2.91480 2.92437 2.94120 2.94544 2.95368 2.95997 2.96250 2.96864 2.97891 2.98184 2.98806 2.98997 3.00016 3.00561 3.01614 3.01893 3.03234 3.03605 3.03913 3.04475 3.04556 3.05563 3.06184 3.07135 3.08113 3.08273 3.09181 3.09598 3.09852 3.11114 3.11512 3.12866 3.13141 3.13605 3.15032 3.15083 3.15574 3.17392 3.17808 3.19103 3.19557 3.20233 3.20732 3.21399 3.21444 3.22201 3.22977 3.23365 3.24016 3.24223 3.24547 3.24879 3.25704 3.27155 3.27532 3.28007 3.28766 3.29164 3.30437 3.30911 3.31370 3.32131 3.32268 3.33278 3.34369 3.34697 3.35378 3.36157 3.37057 3.38519 3.39098 3.39299 3.40307 3.40584 3.41317 3.42227 3.42374 3.42782 3.44358 3.45306 3.45831 3.46145 3.46478 3.47504 3.48484 3.49080 3.49486 3.50682 3.51135 3.52013 3.52438 3.52593 3.53957 3.54221 3.54656 3.55328 3.55703 3.56155 3.56569 3.56601 3.57772 3.59059 3.59281 3.60113 3.61010 3.61867 3.63159 3.63670 3.65851 3.66611 3.67189 3.67495 3.68336 3.68543 3.69163 3.69553 3.70081 3.70677 3.70773 3.71900 3.73035 3.73412 3.73706 3.74580 3.75504 3.75729 3.77076 3.78475 3.78998 3.79738 3.81090 3.82083 3.82396 3.82982 3.83792 3.84976 3.85638 3.85922 3.86441 3.87272 3.87842 3.89185 3.89535 3.89698 3.90684 3.91610 3.92856 3.93379 3.93925 3.94828 3.96415 3.96782 3.96931 3.98693 4.00022 4.00219 4.00807 4.02001 4.03306 4.03663 4.04994 4.06051 4.06157 4.07597 4.08306 4.09249 4.09724 4.10561 4.11124 4.11731 4.12752 4.13277 4.13473 4.14657 4.15328 4.15967 4.17231 4.17725 4.18613 4.19111 4.19861 4.20283 4.20627 4.21208 4.22492 4.23500 4.24258 4.24602 4.25608 4.26244 4.26596 4.27313 4.27834 4.28493 4.29348 4.29796 4.30011 4.30814 4.32050 4.32635 4.33679 4.33932 4.34135 4.35194 4.35692 4.36657 4.37235 4.38527 4.39613 4.40442 4.40507 4.41830 4.42241 4.44496 4.45255 4.46067 4.46295 4.47309 4.48499 4.49892 4.51223 4.51678 4.52909 4.54551 4.57478 4.58282 4.59601 4.59837 4.61312 4.61892 4.62076 4.65206 4.65475 4.65652 4.67507 4.68951 4.70482 4.72254 4.73111 4.73851 4.76317 4.77854 4.79179 4.80227 4.80577 4.81438 4.83181 4.83788 4.84945 4.85581 4.86095 4.86473 4.87065 4.88461 4.89212 4.89593 4.90682 4.91860 4.93354 4.94337 4.95064 4.96015 4.96269 4.97395 4.98522 4.99294 5.00893 5.01178 5.02708 5.04553 5.04853 5.05600 5.08013 5.08539 5.08872 5.09322 5.11155 5.11898 5.13103 5.13893 5.16103 5.17239 5.19937 5.21749 5.21909 5.22436 5.23759 5.26278 5.27508 5.27906 5.30071 5.30710 5.31847 5.33221 5.34764 5.35262 5.36175 5.37033 5.37991 5.38708 5.40410 5.41160 5.42692 5.44158 5.45485 5.46827 5.48182 5.49780 5.51047 5.52173 5.54280 5.54453 5.56557 5.56751 5.58365 5.59154 5.60837 5.62134 5.63988 5.65028 5.65287 5.65683 5.66694 5.69198 5.70245 5.74384 5.75787 5.77096 5.78675 5.79914 5.80798 5.83945 5.84606 5.86462 5.88211 5.89414 5.98596 6.02780 6.02960 6.05152 6.06348 6.10434 6.14617 6.17810 6.21032 6.26075 6.42107 6.49683 6.52856 6.60096 6.90592 6.96435 7.09298 7.13315 7.42140 7.54238 8.12689 8.16882 8.17741 8.18121 8.19444 8.21911 8.22916 8.23836 8.24726 8.33699 8.35872 8.37966 8.39947 8.41561 8.48303 10.82235 10.85072 10.88518 10.91407 10.96974 11.00138 11.46130 11.49916 11.51333 15.97439 22.46188 22.83948 22.89080 23.08451 23.16840 23.21304 23.25829 23.38962 23.47577 23.51631 23.54803 23.64790 23.68354 23.70907 26.13690 26.25210 26.39362 32.49142 33.18366 33.42157 44.37138 2-A. 3.9661 1.9830 -3.8076 5.8447 -121.3180 -146.5866 -161.9143 7.3209 -7.5675 2.0608 21.9550 -3.3137 -18.6414 7.3209 -7.5675 2.0608 94.1956 14.7865 -51.8068 10.4523 25.3141 -22.9442 2.0327 -3.9304 -17.1256 -8.1031 -6968.6335 -2365.6231 -1397.1713 43.6283 -96.1463 50.4788 72.1940 -80.5845 6.0240 -1503.7760 -1430.3538 -620.4156 23.0759 -38.6566 10.8439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2025-06-19T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-2188.0399435 S2=0.754325 S2-1=0. S2A=0.750014 RMSD=5.293e-09 Dipole=1.4233431,1.4985359,-1.0079925 Quadrupole=14.8327547,-4.6662103,-10.1665444,9.237638,-3.4514827,5.1094097 PG=C01 [X(C14H16B1Cl3N3O1)] 0 0.2620816554 0.235083843 0.8220125963 0 1.0364160423 1.8357655509 -0.4943670836 0 2.2361704565 2.6375539047 -0.8758928424 0 3.3758983382 1.798842047 -0.2400122204 0 2.7348819662 0.9985782299 0.9177280783 0 2.3358020355 2.7544442967 -1.9621818597 0 2.1694937404 3.644968185 -0.4353465282 0 4.2139907157 2.418581581 0.1024356354 0 2.8248091461 1.5018560795 1.8920180506 0 1.3429729088 0.9680938119 0.512268753 0 -0.2028783216 1.7288114785 -0.8486551561 0 -0.6657001631 0.7377893448 -0.0205512794 0 3.7668262954 1.0939348291 -0.9878896674 0 3.1228244782 -0.0219603355 1.0162148869 0 -2.0107191682 0.3095372418 -0.1091025645 0 -2.4002398691 -0.6165719513 -1.0827382382 0 -2.9723335848 0.7988673537 0.7819773775 0 -3.7188139643 -1.0535983547 -1.1681898241 0 -4.2940229191 0.3702855061 0.7162493591 0 -4.6497677647 -0.5557203775 -0.2609042935 0 -4.0094186277 -1.7766780106 -1.9289804039 0 -5.0319512365 0.7537338991 1.4194223693 0 0.1557465386 -0.9752595971 1.8631633592 0 -0.9789851626 -0.9748601268 2.3348733516 0 1.0124483136 -0.7681086719 2.7249446498 0 0.4465068612 -2.3944129878 1.0443812869 0 -0.3491481549 -2.5713497556 0.2983011627 0 1.7629282032 -2.4936171193 0.3779667888 0 2.6782209559 -2.6827190133 0.9643652213 0 1.9433616526 -1.6678144807 -0.7039720081 0 3.1457157661 -1.8393211231 -1.3904829358 0 3.2558254379 -2.8698747626 -1.771812386 0 3.151435128 -1.1439887821 -2.2419773324 0 4.0217024505 -1.6206506102 -0.7458941259 0 0.3705992479 -3.2036760373 1.7878617937 0 -2.5183457081 1.9582078034 1.9804013033 0 -1.2302198726 -1.2290667524 -2.1963910041 0 -6.2953684173 -1.0981664362 -0.35338191