Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 24-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 62 63 289 (5D, 7F) def2SVP 87 87 C1[X(C8H17BCl2N3)] C1[X(C8H17BCl2N3)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 219.8227 0 2 AuxInfo=1/0/N:24,28,6,7,4,1,23,22,5,8;11,14,18,10/E:(1,2)(3,4)(7,8)(9,10);(2,3)/CRV:3.3,4.3,5.3,6.4;1.3/rA:31nB4HHC3NC3C3NHNC3HHCHHHCHHHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;;s10;s11;s11;s10;s14;s14;s14;s10;s18;s18;s18;s7;s6;s5;s24;s24;s24;s8;s28;s28;s28;/rC:-.3573,2.193,-.0002;-.4347,2.8282,-1.0439;-.435,2.8286,1.0432;-1.2582,.9292,-.0002;-1.6703,.1938,1.0678;-2.3098,-.9699,.6774;-2.3096,-.9702,-.6774;-1.67,.1934,-1.068;.8704,1.6231,.0001;2.3327,-.3789,.0002;2.3924,1.0177,.0003;2.7887,1.455,.9232;2.7891,1.4552,-.9223;1.853,-.9922,-1.2121;2.3766,-.5638,-2.0799;2.0538,-2.0748,-1.1944;.7626,-.8474,-1.3682;1.8525,-.9925,1.2121;2.0533,-2.075,1.1942;2.3757,-.5643,2.0802;.762,-.8477,1.3678;-2.9609,-2.1353,-1.8244;-2.9615,-2.1347,1.8247;-1.4386,.6415,2.4487;-2.3772,.7479,2.9514;-.839,-.081,2.962;-.931,1.5833,2.4379;-1.4379,.6406,-2.449;-.8383,-.0822,-2.9619;-2.3763,.7471,-2.9519;-.93,1.5823,-2.4383; /usr/local/CompChem/Gaussian/g16/g16 Output=e1_TMA_TS.log chk=e1_TMA_TS.chk Mem=24000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=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 11 1 1 12 14 12 12 14 1 14 12 1 1 12 1 1 1 12 1 1 1 35 35 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 2 0 0 2 1 2 0 1 1 0 1 1 1 0 1 1 1 3 3 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 1 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 14 14 14 18 18 18 24 24 24 28 28 28 2 3 4 9 5 8 6 24 7 23 8 22 28 11 11 14 18 12 13 15 16 17 19 20 21 25 26 27 29 30 31 1.2242 1.2242 1.5521 1.3535 1.3606 1.3606 1.3841 1.47 1.3547 1.76 1.3841 1.76 1.47 1.638 1.3979 1.4408 1.4408 1.0954 1.0954 1.1003 1.1012 1.111 1.1012 1.1003 1.111 1.07 1.07 1.07 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 11 11 14 9 9 9 10 10 12 10 10 10 15 15 16 10 10 10 19 19 20 5 5 5 25 25 26 8 8 8 29 29 30 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 24 24 24 24 24 24 28 28 28 28 28 28 3 4 9 4 9 9 5 8 8 6 24 24 7 23 23 8 22 22 7 28 28 14 18 18 10 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 25 26 27 26 27 27 29 30 31 30 31 31 116.9545 112.6942 106.0237 112.694 106.0229 100.579 128.0214 128.0214 103.4231 111.8975 121.6708 126.431 106.3898 122.931 130.6778 106.3898 130.6779 122.9309 111.8975 121.6709 126.431 116.0783 116.0781 114.5524 109.2404 100.8832 100.8823 114.4786 114.4782 114.7806 109.8419 110.1338 112.9252 107.9795 107.7868 108.02 110.1338 109.8418 112.9254 107.9794 108.02 107.7867 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 1 1 9 9 11 11 17 17 -1 -2 182.7661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2737 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 2 2 3 3 9 9 2 2 2 3 3 3 4 4 4 1 1 8 8 1 1 5 5 4 4 24 24 4 4 4 6 6 6 5 5 23 23 6 6 22 22 4 4 4 7 7 7 14 14 14 18 18 18 11 11 11 18 18 18 11 11 11 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 5 5 5 5 8 8 8 8 6 6 6 6 24 24 24 24 24 24 7 7 7 7 8 8 8 8 28 28 28 28 28 28 11 11 11 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 5 8 5 8 5 8 10 12 13 10 12 13 10 12 13 6 24 6 24 7 28 7 28 7 23 7 23 25 26 27 25 26 27 8 22 8 22 4 28 4 28 29 30 31 29 30 31 9 12 13 9 12 13 15 16 17 15 16 17 19 20 21 19 20 21 -162.4121 27.3884 -27.3856 162.415 85.1007 -85.0988 -117.9344 120.9023 3.2266 117.9672 -3.1961 -120.8719 0.0163 -121.147 121.1772 -171.6044 8.6667 0.4715 -179.2574 171.6046 -8.6698 -0.4713 179.2543 -0.3047 -179.9218 179.4085 -0.2086 120.3683 -119.6317 0.3683 -59.3191 60.6809 -179.3191 0.0003 -179.5765 179.5766 -0.0003 0.3042 -179.4055 179.9218 0.2121 119.6497 -120.3503 -0.3503 -60.6668 59.3333 179.3333 69.4951 -178.256 -42.7524 -69.4947 42.7542 178.2577 48.6273 167.431 -71.7188 -171.7621 -52.9584 67.8918 -167.4319 -48.6284 71.7177 52.9573 171.7609 -67.893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 303 A 289 A 493 303 1176.6043372432 31 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. saddle point Step number 21 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04386 0.00040 0.00083 0.00099 0.00292 0.00352 0.00588 0.00629 0.00769 0.00913 0.01184 0.01401 0.01500 0.01710 0.02158 0.03033 0.03154 0.03174 0.03681 0.03868 0.03969 0.04963 0.05374 0.05692 0.05985 0.06013 0.06094 0.06113 0.06131 0.06152 0.06178 0.06199 0.08162 0.09113 0.11281 0.11524 0.12741 0.12808 0.12866 0.13356 0.13997 0.15689 0.15960 0.16108 0.16906 0.17117 0.17202 0.17652 0.17943 0.18126 0.18274 0.18412 0.19954 0.21318 0.21338 0.21475 0.21925 0.22875 0.23894 0.24540 0.28159 0.30507 0.32168 0.32491 0.33719 0.34059 0.34136 0.34339 0.34408 0.35366 0.35446 0.35726 0.39424 0.39766 0.40521 0.40902 0.40912 0.41020 0.41059 0.41250 0.42212 0.43208 0.44333 0.48069 0.50591 0.53245 0.58635 1.446395087e-12 0.00000000e+00 Linear search 1 2 0.00004269 0.00000000 0.00000000 0.00000000 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 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 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 2.30639 2.30639 2.93434 2.55705 2.58229 2.58229 2.61737 2.73534 2.56409 3.22268 2.61737 3.22268 2.73534 3.15272 2.63465 2.72091 2.72091 2.06953 2.06953 2.07833 2.08128 2.09834 2.08129 2.07833 2.09834 2.07544 2.07038 2.07568 2.07568 2.07038 2.07544 2.02757 1.98857 1.85708 1.98855 1.85704 1.70326 2.21293 2.21298 1.84291 1.91959 2.15104 2.21254 1.87128 2.16263 2.24912 1.87128 2.24912 2.16263 1.91959 2.15104 2.21254 2.04802 2.04804 1.99652 1.93169 1.74296 1.74293 2.00009 2.00010 2.00649 1.91965 1.92320 1.97002 1.88552 1.88530 1.87763 1.92320 1.91965 1.97003 1.88551 1.87763 1.88530 1.91847 1.90296 1.91730 1.91806 1.89100 1.91608 1.91730 1.90296 1.91847 1.91608 1.89100 1.91805 3.16293 3.12927 -2.86567 0.48387 -0.48384 2.86569 1.46681 -1.46684 -2.05885 2.10839 0.05710 2.05891 -0.05704 -2.10832 0.00006 -2.11589 2.11601 -2.95452 0.18091 0.01458 -3.13317 2.95452 -0.18092 -0.01458 3.13317 -0.00924 3.11482 3.13879 -0.02034 1.04544 -3.13419 -1.03377 -2.10338 0.00018 2.10059 0.00000 3.12290 -3.12289 -0.00000 0.00923 -3.13879 -3.11482 0.02034 1.03375 3.13417 -1.04546 -2.10062 -0.00020 2.10336 1.24140 -3.08750 -0.71285 -1.24150 0.71278 3.08744 0.74539 2.82224 -1.36143 -3.03593 -0.95909 1.14044 -2.82214 -0.74530 1.36152 0.95919 3.03603 -1.14034 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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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2.56409 3.22268 2.61737 3.22268 2.73534 3.15273 2.63465 2.72091 2.72091 2.06952 2.06952 2.07833 2.08128 2.09834 2.08128 2.07833 2.09834 2.07544 2.07038 2.07569 2.07568 2.07038 2.07544 2.02757 1.98856 1.85707 1.98855 1.85705 1.70326 2.21294 2.21296 1.84291 1.91959 2.15104 2.21254 1.87128 2.16263 2.24912 1.87128 2.24912 2.16263 1.91959 2.15104 2.21253 2.04803 2.04804 1.99652 1.93169 1.74295 1.74293 2.00009 2.00010 2.00650 1.91965 1.92320 1.97002 1.88552 1.88530 1.87763 1.92320 1.91965 1.97002 1.88552 1.87763 1.88530 1.91847 1.90296 1.91730 1.91806 1.89100 1.91608 1.91730 1.90296 1.91847 1.91608 1.89100 1.91805 3.16289 3.12923 -2.86570 0.48384 -0.48387 2.86567 1.46679 -1.46685 -2.05882 2.10841 0.05712 2.05893 -0.05702 -2.10831 0.00006 -2.11589 2.11601 -2.95452 0.18093 0.01458 -3.13316 2.95451 -0.18095 -0.01458 3.13314 -0.00923 3.11480 3.13878 -0.02038 1.04536 -3.13427 -1.03385 -2.10344 0.00012 2.10054 0.00000 3.12288 -3.12288 0.00000 0.00923 -3.13876 -3.11481 0.02039 1.03384 3.13426 -1.04537 -2.10056 -0.00014 2.10342 1.24143 -3.08749 -0.71282 -1.24150 0.71277 3.08743 0.74532 2.82217 -1.36150 -3.03597 -0.95913 1.14039 -2.82214 -0.74530 1.36152 0.95915 3.03599 -1.14037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000175 0.000043 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.551559e-10 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 1 1 1 1 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 14 14 14 18 18 18 24 24 24 28 28 28 2 3 4 9 5 8 6 24 7 23 8 22 28 11 11 14 18 12 13 15 16 17 19 20 21 25 26 27 29 30 31 1.2205 1.2205 1.5528 1.3531 1.3665 1.3665 1.3851 1.4475 1.3569 1.7054 1.3851 1.7054 1.4475 1.6683 1.3942 1.4398 1.4398 1.0951 1.0951 1.0998 1.1014 1.1104 1.1014 1.0998 1.1104 1.0983 1.0956 1.0984 1.0984 1.0956 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 11 11 14 9 9 9 10 10 12 10 10 10 15 15 16 10 10 10 19 19 20 5 5 5 25 25 26 8 8 8 29 29 30 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 24 24 24 24 24 24 28 28 28 28 28 28 3 4 9 4 9 9 5 8 8 6 24 24 7 23 23 8 22 22 7 28 28 14 18 18 10 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 25 26 27 26 27 27 29 30 31 30 31 31 116.1711 113.9366 106.4027 113.9353 106.4003 97.5898 126.7916 126.7943 105.5907 109.9845 123.2454 126.769 107.2166 123.9094 128.8651 107.2167 128.8648 123.9095 109.9843 123.2457 126.769 117.3427 117.3439 114.3922 110.6775 99.864 99.8628 114.597 114.5971 114.9636 109.9881 110.1912 112.8736 108.0322 108.0197 107.5806 110.1911 109.9879 112.8742 108.032 107.5803 108.0197 109.9202 109.0313 109.8532 109.8965 108.3461 109.7833 109.853 109.0316 109.9202 109.7831 108.3462 109.8964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 1 9 11 17 -1 181.2225 -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 2 2 3 3 9 9 2 2 2 3 3 3 4 4 4 1 1 8 8 1 1 5 5 4 4 24 24 4 4 4 6 6 6 5 5 23 23 6 6 22 22 4 4 4 7 7 7 14 14 14 18 18 18 11 11 11 18 18 18 11 11 11 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 5 5 5 5 8 8 8 8 6 6 6 6 24 24 24 24 24 24 7 7 7 7 8 8 8 8 28 28 28 28 28 28 11 11 11 11 11 11 14 14 14 14 14 14 18 18 18 18 18 5 8 5 8 5 8 10 12 13 10 12 13 10 12 13 6 24 6 24 7 28 7 28 7 23 7 23 25 26 27 25 26 27 8 22 8 22 4 28 4 28 29 30 31 29 30 31 9 12 13 9 12 13 15 16 17 15 16 17 19 20 21 19 20 -164.1905 27.7236 -27.7221 164.192 84.0421 -84.0438 -117.9635 120.8019 3.2719 117.9666 -3.268 -120.798 0.0032 -121.2314 121.2386 -169.2815 10.3655 0.8356 -179.5174 169.2813 -10.3659 -0.8355 179.5174 -0.5291 178.4658 179.8395 -1.1656 59.8993 -179.5757 -59.2307 -120.5149 0.0101 120.3551 0.0003 178.9287 -178.9285 0.0 0.5287 -179.8397 -178.466 1.1656 59.2297 179.5745 -59.9004 -120.3564 -0.0115 120.5135 71.1272 -176.901 -40.8431 -71.1325 40.8393 176.8971 42.7076 161.7022 -78.0039 -173.9462 -54.9516 65.3423 -161.6969 -42.7028 78.0091 54.9573 173.9515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0267938855 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 0 219.8227 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2.619478 3.595314 2.910057 1.360573 0.000000 3.778324 4.572166 4.251715 2.274080 1.384075 0.000000 3.778325 4.251727 4.572164 2.274081 2.192978 1.354738 0.000000 2.619478 2.910071 3.595318 1.360573 2.135830 2.192979 1.384076 0.000000 1.353535 2.060491 2.060482 2.238852 3.104516 4.158823 4.158819 3.104501 0.000000 3.721689 4.362853 4.363056 3.821765 4.182347 4.728694 4.728551 4.182085 2.479166 0.000000 2.990341 3.515816 3.515843 3.651707 4.280663 5.149735 5.149708 4.280606 1.637973 1.397928 0.000000 3.360767 4.018189 3.506234 4.184113 4.636210 5.651137 5.868183 5.043426 2.135512 2.103122 1.095408 0.000000 3.360711 3.506151 4.018018 4.184241 5.043603 5.868447 5.651430 4.636427 2.135499 2.103117 1.095408 1.845459 0.000000 4.062012 4.456209 4.992006 3.852336 4.361039 4.571611 4.196850 3.719935 3.045417 1.440775 2.408491 3.379911 2.636280 0.000000 4.404475 4.525792 5.400689 4.445934 5.182620 5.452482 4.908391 4.239339 3.373021 2.088696 2.613199 3.641948 2.363594 1.100295 0.000000 5.045199 5.500483 5.936704 4.628168 4.912587 4.874979 4.530651 4.362059 4.062198 2.093023 3.332533 4.181337 3.616001 1.101208 1.780822 0.000000 3.517120 3.879345 4.556597 3.018587 3.596910 3.693129 3.151296 2.662891 2.826163 2.134757 2.829849 3.828428 3.099608 1.110997 1.786563 1.789947 0.000000 4.062048 4.991854 4.456622 3.852117 3.719966 4.196530 4.570901 4.360368 3.045411 1.440778 2.408490 2.636294 3.379908 2.424211 3.360875 2.646344 2.804811 0.000000 5.045220 5.936472 5.500914 4.627976 4.362221 4.530433 4.874223 4.911853 4.062189 2.093025 3.332534 3.616016 4.181337 2.646339 3.620498 2.388598 3.120749 1.101207 0.000000 4.404549 5.400695 4.526233 4.445626 4.239071 4.907755 5.451636 5.181936 3.373025 2.088697 2.613203 2.363613 3.641955 3.360873 4.160043 3.620494 3.817556 1.100295 1.780820 0.000000 3.517159 4.556421 3.879846 3.018271 2.662882 3.150794 3.692173 3.596040 2.826147 2.134761 2.829841 3.099617 3.828414 2.804824 3.817563 3.120777 2.736018 1.110998 1.789948 1.786563 0.000000 5.370396 5.623836 6.264478 3.951994 3.931366 2.835696 1.760000 2.767994 5.668579 5.868223 6.475272 7.314204 6.838702 4.985503 5.569876 5.054498 3.966253 5.804744 5.853009 6.796551 5.070313 0.000000 5.370395 6.264478 5.623819 3.951994 2.767994 1.760000 2.835694 3.931366 5.668591 5.868539 6.475332 6.838355 7.314497 5.805736 6.797645 5.854186 5.071531 4.985382 5.054584 5.569272 3.966027 3.649094 0.000000 3.094186 4.241259 2.786756 2.472298 1.470000 2.548149 3.623278 3.552677 3.505836 4.610768 4.562101 4.567199 5.468014 5.187022 6.042886 5.731247 4.650934 3.876861 4.598519 4.017262 2.868561 5.318603 3.227295 0.000000 3.857515 4.905451 3.426688 3.161718 2.086720 2.850692 4.015467 4.118619 4.474689 5.671162 5.615184 5.594631 6.495828 6.185223 7.045020 6.692424 5.573358 4.893229 5.539436 5.007025 3.861090 5.609101 3.149605 1.070000 0.000000 3.765372 4.967329 3.508621 3.157602 2.086720 2.858792 4.024652 4.123896 3.820845 4.349800 4.518920 4.435806 5.532673 5.049778 5.999451 5.442331 4.680096 3.337197 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0.0109 0.0140 -77.3399 0.0546 -643.0503 -669.3696 -380.5561 0.0201 -7.4846 0.0269 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 0 219.8227 AuxInfo=1/0/N:24,28,6,7,4,1,23,22,5,8;11,14,18,10/E:(1,2)(3,4)(7,8)(9,10);(2,3)/CRV:3.3,4.3,5.3,6.4;1.3/rA:31nB4HHC3NC3C3NHNC3HHCHHHCHHHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;;s10;s11;s11;s10;s14;s14;s14;s10;s18;s18;s18;s7;s6;s5;s24;s24;s24;s8;s28;s28;s28;/rC:-.3922,2.2701,.0156;-.4727,2.9175,-1.0158;-.4474,2.9059,1.056;-1.2569,.9803,.0189;-1.605,.2312,1.1075;-2.1716,-.9644,.6977;-2.1881,-.9568,-.659;-1.6316,.2433,-1.0691;.8213,1.6717,-.0025;2.2333,-.42,-.0313;2.3349,.9704,-.0247;2.7509,1.3927,.8961;2.7285,1.4031,-.9506;1.7578,-1.0427,-1.2394;2.2251,-.5694,-2.1153;2.0243,-2.1113,-1.2466;.656,-.9709,-1.3572;1.7872,-1.0563,1.1808;2.0537,-2.1249,1.1695;2.2757,-.5928,2.0504;.6886,-.9861,1.3261;-2.7422,-2.1635,-1.7292;-2.6995,-2.183,1.7676;-1.3857,.6636,2.4714;-1.9257,1.6015,2.658;-1.743,-.1147,3.1547;-.3148,.842,2.6385;-1.4455,.691,-2.433;-.3791,.8714,-2.6242;-1.8195,-.0797,-3.1161;-1.9898,1.6309,-2.5959; 0.000000 1.220489 0.000000 1.220491 2.071998 0.000000 1.552788 2.332076 2.332060 0.000000 2.611522 3.606534 2.914898 1.366490 0.000000 3.754099 4.570782 4.252085 2.253741 1.385050 0.000000 3.754113 4.252153 4.570754 2.253741 2.207243 1.356858 0.000000 2.611554 2.914979 3.606544 1.366491 2.176768 2.207247 1.385052 0.000000 1.353132 2.062347 2.062316 2.190240 3.032140 4.049239 4.049262 3.032186 0.000000 3.759267 4.408018 4.407947 3.760925 4.056270 4.497812 4.497853 4.056340 2.523854 0.000000 3.021261 3.557526 3.557429 3.592079 4.165510 4.957215 4.957271 4.165613 1.668349 1.394199 0.000000 3.379958 4.046222 3.541794 4.123305 4.513042 5.461301 5.686166 4.938514 2.146795 2.100997 1.095146 0.000000 3.379980 3.541934 4.046138 4.123366 4.938478 5.686204 5.461469 4.513246 2.146777 2.100997 1.095146 1.846899 0.000000 4.143917 4.550619 5.071768 3.842430 4.294097 4.381631 3.989320 3.629159 3.126460 1.439841 2.420951 3.387879 2.647152 0.000000 4.410658 4.543720 5.410812 4.368169 5.069247 5.234512 4.663442 4.077892 3.384839 2.089329 2.598751 3.632481 2.345333 1.099803 0.000000 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5.312561 5.610382 6.222671 3.891730 3.882571 2.766456 1.705369 2.731688 5.512561 5.538732 6.205144 7.050729 6.576899 4.663305 5.231135 4.791139 3.620575 5.496328 5.603999 6.475424 4.742479 0.000000 5.312533 6.222684 5.610284 3.891728 2.731684 1.705368 2.766458 3.882575 5.512515 5.538644 6.205026 6.576642 7.050705 5.496393 6.475556 5.603990 4.742672 4.663111 4.791067 5.230791 3.620331 3.497050 0.000000 3.098125 4.251399 2.812752 2.476134 1.447480 2.532531 3.615079 3.573761 3.465087 4.531499 4.490836 4.485995 5.402166 5.153902 5.966208 5.757684 4.636582 3.832855 4.615167 3.893720 2.887202 5.241842 3.213197 0.000000 3.127378 4.164138 2.540292 2.792442 2.093963 3.238377 4.197195 3.977704 3.824770 5.349408 5.074272 5.001818 5.892626 5.979111 6.687786 6.680800 5.422578 4.799154 5.651324 4.778665 3.912118 5.838586 3.964146 1.098274 0.000000 4.167189 5.310507 3.899620 3.356834 2.080813 2.634850 3.930870 4.240403 4.442346 5.104382 5.283540 5.250554 6.257131 5.694308 6.612548 6.127824 5.181271 4.152735 4.732526 4.194943 3.164801 5.389647 2.667795 1.095598 1.795979 0.000000 2.987403 4.205538 2.604097 2.787205 2.093228 3.236849 4.197441 3.979725 2.992280 3.900456 3.759050 3.568983 4.739021 4.783937 5.571533 5.411785 4.493853 3.185451 4.070689 3.019142 2.464056 5.831097 3.949207 1.098405 1.781043 1.794840 0.000000 3.098192 2.812888 4.251461 2.476139 3.573763 3.615083 2.532532 1.447481 3.465184 4.531641 4.491055 5.402343 4.486343 3.832958 3.893987 4.615163 2.887177 5.153959 5.757768 5.966241 4.636576 3.213200 5.241845 4.904784 5.193992 5.653307 5.198175 0.000000 2.987462 2.604216 4.205601 2.787201 3.979722 4.197444 3.236855 2.093225 2.992390 3.900637 3.759327 4.739278 3.569386 3.185537 3.019390 4.070683 2.463945 4.784041 5.411897 5.571641 4.493897 3.949223 5.831101 5.198168 5.552137 6.018992 5.263126 1.098404 0.000000 4.167251 3.899757 5.310561 3.356840 4.240407 3.930877 2.634856 2.080817 4.442434 5.104528 5.283764 6.257309 5.250926 4.152873 4.195270 4.732540 3.164836 5.694336 6.127884 6.612555 5.181206 2.667804 5.389655 5.653310 6.014754 6.271338 6.018996 1.095597 1.794836 0.000000 3.127465 2.540449 4.164236 2.792456 3.977710 4.197197 3.238371 2.093964 3.824881 5.349550 5.074496 5.892818 5.002169 4.799240 4.778906 5.651317 3.912070 5.979182 6.680895 6.687832 5.422606 3.964135 5.838586 5.193999 5.254336 6.014753 5.552158 1.098274 1.781043 1.795977 0.000000 C8H17BCl2N3(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 0 219.8227 AuxInfo=1/0/N:24,28,6,7,4,1,23,22,5,8;11,14,18,10/E:(1,2)(3,4)(7,8)(9,10);(2,3)/CRV:3.3,4.3,5.3,6.4;1.3/rA:31nB4HHC3NC3C3NHNC3HHCHHHCHHHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;;s10;s11;s11;s10;s14;s14;s14;s10;s18;s18;s18;s7;s6;s5;s24;s24;s24;s8;s28;s28;s28;/rC:1.6073,.0001,2.2719;1.8193,1.0362,2.8812;1.8194,-1.0358,2.8812;.2754,.0001,1.4736;-.3681,-1.0883,.9554;-1.3866,-.6785,.111;-1.3867,.6784,.111;-.3682,1.0884,.9554;2.4501,.0001,1.2133;2.8362,0,-1.2809;3.5207,0,-.0663;4.069,-.9235,.148;4.0691,.9234,.1479;2.1512,1.2102,-1.6539;2.7832,2.083,-1.4339;1.9369,1.2082,-2.7343;1.1861,1.3418,-1.1208;2.1511,-1.2102,-1.6539;1.9369,-1.2082,-2.7343;2.783,-2.0831,-1.4338;1.186,-1.3417,-1.1208;-2.393,1.7484,-.7555;-2.3928,-1.7486,-.7553;.0028,-2.4523,1.2672;-.0876,-2.6271,2.3477;-.658,-3.1356,.7224;1.0461,-2.6315,.974;.0026,2.4525,1.267;1.0459,2.6317,.9739;-.6583,3.1357,.7222;-.0878,2.6273,2.3475; 0.6059460 0.4031413 0.3538019 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= 301 301 301 301 301 MxSgAt= 31 MxSgA2= 31. 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= 302 302 302 302 302 MxSgAt= 31 MxSgA2= 31. 1 0.7616 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. 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. 9267 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 90 vectors produced by pass 0 Test12= 2.95D-14 1.04D-09 XBig12= 1.55D-01 1.30D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.95D-14 1.04D-09 XBig12= 2.10D-02 4.02D-02. 90 vectors produced by pass 2 Test12= 2.95D-14 1.04D-09 XBig12= 6.11D-04 7.20D-03. 90 vectors produced by pass 3 Test12= 2.95D-14 1.04D-09 XBig12= 1.39D-05 1.04D-03. 90 vectors produced by pass 4 Test12= 2.95D-14 1.04D-09 XBig12= 2.62D-07 8.85D-05. 90 vectors produced by pass 5 Test12= 2.95D-14 1.04D-09 XBig12= 2.51D-09 6.33D-06. 90 vectors produced by pass 6 Test12= 2.95D-14 1.04D-09 XBig12= 1.84D-11 4.86D-07. 55 vectors produced by pass 7 Test12= 2.95D-14 1.04D-09 XBig12= 1.56D-13 4.66D-08. 11 vectors produced by pass 8 Test12= 2.95D-14 1.04D-09 XBig12= 1.46D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 696 with 96 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 182.166 -0.003 169.982 13.054 -0.001 148.799 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 B H H C N C C N H N C H H C H H H C H H H Cl Cl C H H H C H H H 11 1 1 13 14 13 13 14 1 14 13 1 1 13 1 1 1 13 1 1 1 35 35 13 1 1 1 13 1 1 1 0.08584 -0.00417 -0.00417 -0.00421 0.02035 -0.00173 -0.00173 0.02035 -0.02441 0.04374 0.26965 -0.00502 -0.00502 -0.00031 0.00091 0.00025 0.00361 -0.00031 0.00025 0.00091 0.00361 0.00020 0.00020 -0.00155 0.00090 0.00071 0.00004 -0.00155 0.00071 0.00090 0.00004 123.12377 -18.64940 -18.64962 -4.73433 6.57562 -1.94506 -1.94419 6.57595 -109.12072 14.13365 303.13970 -22.42030 -22.42229 -0.34821 4.08338 1.13869 16.11400 -0.34814 1.13783 4.08461 16.11403 0.08695 0.08697 -1.74360 4.00696 3.16115 0.18396 -1.74343 3.16106 4.01018 0.18402 43.93362 -6.65457 -6.65465 -1.68932 2.34634 -0.69405 -0.69374 2.34646 -38.93699 5.04324 108.16778 -8.00012 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0.8358 -0.3474 0.671 0.5486 0.4988 -0.6075 0.0211 0.794 -0.0752 -0.0702 0.1454 -2.9 -2.708 5.608 -1.035 -0.966 2.001 -0.967 -0.903 1.871 5 N 14 -0.1954 0.9794 0.0499 0.7008 0.1039 0.7057 -0.6861 -0.1729 0.7067 -0.0077 -0.0019 0.0096 -1.031 -0.252 1.284 -0.368 -0.09 0.458 -0.344 -0.084 0.428 6 C 13 0.1957 0.9794 -0.0496 0.7008 -0.1043 0.7057 -0.686 0.1729 0.7068 -0.0077 -0.0019 0.0096 -1.032 -0.252 1.284 -0.368 -0.09 0.458 -0.344 -0.084 0.428 7 C 13 0.4254 0.8356 0.3477 0.6708 -0.549 0.4987 -0.6075 -0.0211 0.794 -0.0752 -0.0702 0.1454 -2.901 -2.708 5.609 -1.035 -0.966 2.001 -0.968 -0.903 1.871 8 N 14 2.0E-4 1.0 2.0E-4 0.6819 -3.0E-4 0.7314 0.7314 0.0 -0.6819 -0.0583 -0.0553 0.1135 -31.09 -29.49 60.58 -11.094 -10.523 21.616 -10.37 -9.837 20.207 9 H 1 0.7447 -2.0E-4 0.6674 1.0E-4 1.0 1.0E-4 -0.6674 -0.0 0.7447 -0.1844 -0.1833 0.3677 -7.114 -7.068 14.182 -2.538 -2.522 5.06 -2.373 -2.358 4.731 10 N 14 0.6622 -5.0E-4 0.7493 4.0E-4 1.0 4.0E-4 0.7493 0.0 -0.6622 -0.3542 -0.3419 0.6961 -47.533 -45.878 93.411 -16.961 -16.371 33.331 -15.855 -15.303 31.159 11 C 13 0.5406 0.4837 0.6883 -0.623 -0.3196 0.7139 -0.5653 0.8148 -0.1286 -0.0434 -0.0072 0.0507 -23.177 -3.852 27.028 -8.27 -1.374 9.644 -7.731 -1.285 9.016 12 H 1 0.5403 -0.4846 0.688 -0.6228 0.3195 0.7142 0.5658 0.8143 0.1292 -0.0434 -0.0072 0.0507 -23.177 -3.852 27.028 -8.27 -1.374 9.644 -7.731 -1.285 9.016 13 H 1 0.916 0.1972 -0.3493 0.1635 0.6115 0.7741 -0.3663 0.7662 -0.5279 -0.0101 -0.0054 0.0154 -1.349 -0.723 2.072 -0.481 -0.258 0.739 -0.45 -0.241 0.691 14 C 13 0.812 0.3585 0.4605 -0.5697 0.316 0.7587 -0.1264 0.8784 -0.4608 -0.005 -0.0041 0.0091 -2.69 -2.166 4.856 -0.96 -0.773 1.733 -0.897 -0.723 1.62 15 H 1 0.3483 0.8477 0.4002 0.8468 -0.1014 -0.5222 0.4021 -0.5207 0.7531 -0.0046 -0.003 0.0076 -2.458 -1.589 4.048 -0.877 -0.567 1.444 -0.82 -0.53 1.35 16 H 1 0.4234 0.7906 0.4423 -0.5352 -0.1756 0.8263 0.7309 -0.5866 0.3488 -0.0055 -0.0021 0.0076 -2.949 -1.111 4.06 -1.052 -0.396 1.449 -0.984 -0.371 1.354 17 H 1 0.9159 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0.003 -0.32 -0.076 0.396 -0.114 -0.027 0.141 -0.107 -0.025 0.132 24 C 13 -0.1953 0.3042 0.9324 0.8649 -0.3948 0.31 0.4624 0.8669 -0.186 -0.0017 -0.0014 0.0031 -0.911 -0.743 1.654 -0.325 -0.265 0.59 -0.304 -0.248 0.552 25 H 1 0.4293 -0.2927 0.8544 0.8403 -0.2171 -0.4967 0.3309 0.9312 0.1528 -0.0022 -0.001 0.0031 -1.156 -0.518 1.674 -0.413 -0.185 0.597 -0.386 -0.173 0.558 26 H 1 0.4088 0.1438 0.9012 0.8709 -0.3567 -0.3381 0.2728 0.9231 -0.2711 -0.003 -0.0014 0.0044 -1.624 -0.727 2.351 -0.579 -0.259 0.839 -0.542 -0.242 0.784 27 H 1 0.6235 0.1987 0.7561 0.6754 0.3504 -0.649 -0.3939 0.9153 0.0842 -0.0024 -6.0E-4 0.003 -0.32 -0.076 0.396 -0.114 -0.027 0.141 -0.107 -0.025 0.132 28 C 13 0.4296 0.2924 0.8544 0.8403 0.217 -0.4968 -0.3307 0.9314 -0.1524 -0.0022 -0.001 0.0031 -1.156 -0.517 1.674 -0.413 -0.185 0.597 -0.386 -0.173 0.558 29 H 1 -0.1955 -0.3046 0.9322 0.865 0.3944 0.3103 -0.4621 0.867 0.1863 -0.0017 -0.0014 0.0031 -0.911 -0.743 1.654 -0.325 -0.265 0.59 -0.304 -0.248 0.552 30 H 1 -9.46187962e-01 3.97632894e-04 -9.53375324e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 1 1 6 7 6 6 7 1 7 6 1 1 6 1 1 1 6 1 1 1 17 17 6 1 1 1 6 1 1 1 0.001940137 0.002558703 0.000000710 0.000898755 0.001941458 0.003908746 0.000899994 0.001940107 -0.003910190 -0.007046996 -0.012117258 0.000000855 0.006155055 0.010853065 0.026836113 -0.006988514 -0.011551889 0.017052400 -0.006980930 -0.011557560 -0.017051130 0.006163168 0.010840552 -0.026837759 -0.000997493 0.000849685 -0.000000588 -0.000596875 0.000304898 0.000001619 0.001128890 -0.000510649 -0.000001125 0.000050614 0.000025523 0.000018389 0.000050774 0.000026051 -0.000017715 0.000261125 -0.000174248 -0.000017926 -0.000138079 0.000009150 -0.000036600 -0.000251564 0.000197515 -0.000075553 0.000206994 -0.000458209 0.000583148 0.000261266 -0.000173459 0.000017743 -0.000251585 0.000197270 0.000075484 -0.000137933 0.000009167 0.000036487 0.000204368 -0.000457433 -0.000581250 0.010417821 0.018016869 0.017940966 0.010424196 0.018009694 -0.017944069 -0.008694337 -0.016271123 -0.021471528 -0.018045724 0.001635609 0.010217715 0.011163262 -0.013792681 0.010646203 0.007743069 0.014036584 -0.004604835 -0.008701440 -0.016262912 0.021474312 0.011159907 -0.013798733 -0.010640183 -0.018043495 0.001638020 -0.010222587 0.007745569 0.014036234 0.004602149 0.026837759 0.009470125 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7621 0.7624 0.7625 0.7624 0.7625 0.7621 0.7624 0.7626 0.7623 0.7626 0.7624 0.7624 0.7624 0.7624 0.7624 0.7624 0.7624 0.7624 0.7624 open 1 1 1 -1423.67659347869 -1423.67659540400 -0.000001925313 -1423.67659551540 -0.000000111402 -1423.67659551797 -0.000000002563 -1423.67659551850 -0.000000000529 -1423.67659551857 -0.000000000076 -1423.67659551859 -0.000000000015 -1423.67659551859 0.000000000001 -1423.67659552 8 0.7624 1.416025474045e+03 -5.737979559319e+03 1.705008712652e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145536660 LenY= 3145444410 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7624 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B H H C N C C N H N C H H C H H H C H H H Cl Cl C H H H C H H H 11 1 1 13 14 13 13 14 1 14 13 1 1 13 1 1 1 13 1 1 1 35 35 13 1 1 1 13 1 1 1 0.07376 -0.00379 -0.00379 -0.00012 0.01989 -0.00177 -0.00177 0.01989 -0.02532 0.04284 0.26006 -0.00488 -0.00488 -0.00146 0.00071 0.00051 0.00377 -0.00146 0.00051 0.00071 0.00377 0.00034 0.00034 -0.00218 0.00145 0.00001 0.00133 -0.00218 0.00133 0.00001 0.00145 105.80485 -16.93959 -16.94038 -0.13727 6.42717 -1.99049 -1.99055 6.42723 -113.18053 13.84304 292.35340 -21.81635 -21.81398 -1.63978 3.16894 2.30026 16.85546 -1.64127 2.30179 3.16758 16.85530 0.14709 0.14715 -2.45120 6.48491 0.06264 5.94316 -2.45121 5.94325 0.06267 6.48522 37.75380 -6.04447 -6.04475 -0.04898 2.29338 -0.71026 -0.71028 2.29340 -40.38563 4.93954 104.31896 -7.78462 -7.78377 -0.58512 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|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) 0 2-A -1423.6765955 0.762432 0. 0.75006 5.266E-9 7.427E-7 -0.3907438,-10.2768795,10.6676233,-3.0307034,0.1178803,-0.0800834 C01 [X(C8H17B1Cl2N3)] -0.4109166 -1.4090465 -0.002892 -0.000000819 0.000000075 -0.000000794 -0.000000783 -0.000000635 -0.000000831 -0.000001260 0.000000320 -0.000000951 -0.000001228 0.000000105 0.000000834 0.000001424 -0.000001790 0.000000760 -0.000000392 0.000000086 -0.000000412 0.000000319 -0.000001053 -0.000000124 0.000001778 -0.000001455 0.000000225 -0.000000395 0.000000429 0.000000302 -0.000001040 0.000001885 -0.000000329 0.000000539 0.000000554 0.000000518 -0.000000662 0.000001238 -0.000000058 -0.000000602 0.000000889 -0.000000088 0.000000569 0.000000329 -0.000000164 0.000000198 0.000000991 -0.000000052 0.000001104 0.000000852 -0.000000136 -0.000000007 -0.000000167 -0.000000093 0.000000852 0.000000748 0.000000259 0.000000865 0.000000892 0.000000016 0.000000341 0.000000918 -0.000000020 0.000000367 0.000000571 -0.000000274 0.000001222 -0.000000897 -0.000000102 0.000000992 -0.000001385 -0.000000097 -0.000000418 -0.000002033 0.000000916 -0.000000769 -0.000000384 0.000000151 0.000000123 -0.000000001 -0.000000047 -0.000000944 -0.000000324 -0.000000221 -0.000000246 -0.000000108 0.000000657 -0.000000181 0.000000125 0.000000067 -0.000000307 -0.000000679 0.000000104 -0.000000639 -0.000000097 -0.000000017 219.8227 AuxInfo=1/0/N:24,28,6,7,4,1,23,22,5,8;11,14,18,10/E:(1,2)(3,4)(7,8)(9,10);(2,3)/CRV:3.3,4.3,5.3,6.4;1.3/rA:31nB4HHC3NC3C3NHNC3HHCHHHCHHHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;;s10;s11;s11;s10;s14;s14;s14;s10;s18;s18;s18;s7;s6;s5;s24;s24;s24;s8;s28;s28;s28;/rC:-.3922,2.2701,.0156;-.4727,2.9175,-1.0158;-.4474,2.9059,1.056;-1.2569,.9803,.0189;-1.605,.2312,1.1075;-2.1716,-.9644,.6977;-2.1881,-.9568,-.659;-1.6316,.2433,-1.0691;.8213,1.6717,-.0025;2.2333,-.42,-.0313;2.3349,.9704,-.0247;2.7509,1.3927,.8961;2.7285,1.4031,-.9506;1.7578,-1.0427,-1.2394;2.2251,-.5694,-2.1153;2.0243,-2.1113,-1.2466;.656,-.9709,-1.3572;1.7872,-1.0563,1.1808;2.0537,-2.1249,1.1695;2.2757,-.5928,2.0504;.6886,-.9862,1.3261;-2.7422,-2.1635,-1.7292;-2.6995,-2.183,1.7676;-1.3857,.6636,2.4714;-1.9257,1.6015,2.658;-1.743,-.1147,3.1547;-.3148,.842,2.6385;-1.4455,.691,-2.433;-.3791,.8714,-2.6242;-1.8195,-.0797,-3.1161;-1.9898,1.6309,-2.5959; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 87 C1[X(C8H17BCl2N3)] 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 0 219.8227 AuxInfo=1/0/N:24,28,6,7,4,1,23,22,5,8;11,14,18,10/E:(1,2)(3,4)(7,8)(9,10);(2,3)/CRV:3.3,4.3,5.3,6.4;1.3/rA:31nB4HHC3NC3C3NHNC3HHCHHHCHHHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;;s10;s11;s11;s10;s14;s14;s14;s10;s18;s18;s18;s7;s6;s5;s24;s24;s24;s8;s28;s28;s28;/rC:-.3922,2.2701,.0156;-.4727,2.9175,-1.0158;-.4474,2.9059,1.056;-1.2569,.9803,.0189;-1.605,.2312,1.1075;-2.1716,-.9644,.6977;-2.1881,-.9568,-.659;-1.6316,.2433,-1.0691;.8213,1.6717,-.0025;2.2333,-.42,-.0313;2.3349,.9704,-.0247;2.7509,1.3927,.8961;2.7285,1.4031,-.9506;1.7578,-1.0427,-1.2394;2.2251,-.5694,-2.1153;2.0243,-2.1113,-1.2466;.656,-.9709,-1.3572;1.7872,-1.0563,1.1808;2.0537,-2.1249,1.1695;2.2757,-.5928,2.0504;.6886,-.9861,1.3261;-2.7422,-2.1635,-1.7292;-2.6995,-2.183,1.7676;-1.3857,.6636,2.4714;-1.9257,1.6015,2.658;-1.743,-.1147,3.1547;-.3148,.842,2.6385;-1.4455,.691,-2.433;-.3791,.8714,-2.6242;-1.8195,-.0797,-3.1161;-1.9898,1.6309,-2.5959; 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 11 1 1 12 14 12 12 14 1 14 12 1 1 12 1 1 1 12 1 1 1 35 35 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 2 0 0 2 1 2 0 1 1 0 1 1 1 0 1 1 1 3 3 0 1 1 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 14.2400000 14.2400000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e1_TMA_TS.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 1 1 1 1 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 14 14 14 18 18 18 24 24 24 28 28 28 2 3 4 9 5 8 6 24 7 23 8 22 28 11 11 14 18 12 13 15 16 17 19 20 21 25 26 27 29 30 31 1.2205 1.2205 1.5528 1.3531 1.3665 1.3665 1.3851 1.4475 1.3569 1.7054 1.3851 1.7054 1.4475 1.6683 1.3942 1.4398 1.4398 1.0951 1.0951 1.0998 1.1014 1.1104 1.1014 1.0998 1.1104 1.0983 1.0956 1.0984 1.0984 1.0956 1.0983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 11 11 14 9 9 9 10 10 12 10 10 10 15 15 16 10 10 10 19 19 20 5 5 5 25 25 26 8 8 8 29 29 30 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 24 24 24 24 24 24 28 28 28 28 28 28 3 4 9 4 9 9 5 8 8 6 24 24 7 23 23 8 22 22 7 28 28 14 18 18 10 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 25 26 27 26 27 27 29 30 31 30 31 31 116.1711 113.9366 106.4027 113.9353 106.4003 97.5898 126.7916 126.7943 105.5907 109.9845 123.2454 126.769 107.2166 123.9094 128.8651 107.2167 128.8648 123.9095 109.9843 123.2457 126.769 117.3427 117.3439 114.3922 110.6775 99.864 99.8628 114.597 114.5971 114.9636 109.9881 110.1912 112.8736 108.0322 108.0197 107.5806 110.1911 109.9879 112.8742 108.032 107.5803 108.0197 109.9202 109.0313 109.8532 109.8965 108.3461 109.7833 109.853 109.0316 109.9202 109.7831 108.3462 109.8964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 1 1 9 9 11 11 17 17 -1 -2 181.2225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.2938 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 2 2 3 3 9 9 2 2 2 3 3 3 4 4 4 1 1 8 8 1 1 5 5 4 4 24 24 4 4 4 6 6 6 5 5 23 23 6 6 22 22 4 4 4 7 7 7 14 14 14 18 18 18 11 11 11 18 18 18 11 11 11 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 5 5 5 5 8 8 8 8 6 6 6 6 24 24 24 24 24 24 7 7 7 7 8 8 8 8 28 28 28 28 28 28 11 11 11 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 5 8 5 8 5 8 10 12 13 10 12 13 10 12 13 6 24 6 24 7 28 7 28 7 23 7 23 25 26 27 25 26 27 8 22 8 22 4 28 4 28 29 30 31 29 30 31 9 12 13 9 12 13 15 16 17 15 16 17 19 20 21 19 20 21 -164.1905 27.7236 -27.7221 164.192 84.0421 -84.0438 -117.9635 120.8019 3.2719 117.9666 -3.268 -120.798 0.0032 -121.2314 121.2386 -169.2815 10.3655 0.8356 -179.5174 169.2813 -10.3659 -0.8355 179.5174 -0.5291 178.4658 179.8395 -1.1656 59.8993 -179.5757 -59.2307 -120.5149 0.0101 120.3551 0.0003 178.9287 -178.9285 0.0 0.5287 -179.8397 -178.466 1.1656 59.2297 179.5745 -59.9004 -120.3564 -0.0115 120.5135 71.1272 -176.901 -40.8431 -71.1325 40.8393 176.8971 42.7076 161.7022 -78.0039 -173.9462 -54.9516 65.3423 -161.6969 -42.7028 78.0091 54.9573 173.9515 -65.3366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.04196 0.00070 0.00094 0.00095 0.00308 0.00342 0.00567 0.00603 0.00625 0.00742 0.01246 0.01449 0.01526 0.01750 0.02041 0.02977 0.03093 0.03103 0.03526 0.03771 0.04069 0.04733 0.05445 0.05824 0.05943 0.05945 0.05962 0.05966 0.06087 0.06154 0.06163 0.06234 0.08315 0.09345 0.10852 0.11179 0.12748 0.13284 0.13339 0.13425 0.14548 0.16315 0.16889 0.17060 0.17300 0.17420 0.18041 0.18095 0.18479 0.18818 0.19344 0.20020 0.20405 0.21906 0.21990 0.22285 0.22866 0.24168 0.26601 0.26863 0.29172 0.30773 0.32273 0.32596 0.33969 0.34028 0.34505 0.34569 0.34621 0.34808 0.34821 0.34829 0.35482 0.35720 0.35836 0.35875 0.37201 0.39384 0.39801 0.39937 0.43054 0.43500 0.44700 0.46060 0.46083 0.54782 0.57251 R14 R4 A3 A5 D4 1 0.90232 -0.31717 0.08320 0.08295 -0.08015 D1 D3 D2 R3 A55 Angle between quadratic step and forces= 77.55 degrees. 1 2 0.00007899 0.00000000 0.00000000 0.00000000 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 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 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 2.30639 2.30639 2.93434 2.55705 2.58229 2.58229 2.61737 2.73534 2.56409 3.22268 2.61737 3.22268 2.73534 3.15272 2.63465 2.72091 2.72091 2.06953 2.06953 2.07833 2.08128 2.09834 2.08129 2.07833 2.09834 2.07544 2.07038 2.07568 2.07568 2.07038 2.07544 2.02757 1.98857 1.85708 1.98855 1.85704 1.70326 2.21293 2.21298 1.84291 1.91959 2.15104 2.21254 1.87128 2.16263 2.24912 1.87128 2.24912 2.16263 1.91959 2.15104 2.21254 2.04802 2.04804 1.99652 1.93169 1.74296 1.74293 2.00009 2.00010 2.00649 1.91965 1.92320 1.97002 1.88552 1.88530 1.87763 1.92320 1.91965 1.97003 1.88551 1.87763 1.88530 1.91847 1.90296 1.91730 1.91806 1.89100 1.91608 1.91730 1.90296 1.91847 1.91608 1.89100 1.91805 3.16293 3.12927 -2.86567 0.48387 -0.48384 2.86569 1.46681 -1.46684 -2.05885 2.10839 0.05710 2.05891 -0.05704 -2.10832 0.00006 -2.11589 2.11601 -2.95452 0.18091 0.01458 -3.13317 2.95452 -0.18092 -0.01458 3.13317 -0.00924 3.11482 3.13879 -0.02034 1.04544 -3.13419 -1.03377 -2.10338 0.00018 2.10059 0.00000 3.12290 -3.12289 -0.00000 0.00923 -3.13879 -3.11482 0.02034 1.03375 3.13417 -1.04546 -2.10062 -0.00020 2.10336 1.24140 -3.08750 -0.71285 -1.24150 0.71278 3.08744 0.74539 2.82224 -1.36143 -3.03593 -0.95909 1.14044 -2.82214 -0.74530 1.36152 0.95919 3.03603 -1.14034 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00001 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 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00006 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00006 0.00000 0.00004 -0.00001 0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00001 -0.00002 -0.00004 -0.00006 -0.00010 -0.00011 -0.00010 -0.00005 -0.00006 -0.00005 -0.00001 -0.00003 0.00002 0.00000 -0.00000 0.00004 0.00002 0.00006 0.00014 0.00015 0.00014 0.00010 0.00010 0.00010 0.00007 0.00005 0.00006 0.00001 -0.00000 0.00001 -0.00011 -0.00011 -0.00011 -0.00006 -0.00006 -0.00006 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00004 0.00000 -0.00000 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00001 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 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00006 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00006 0.00000 0.00004 -0.00001 0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00001 -0.00002 -0.00004 -0.00006 -0.00010 -0.00011 -0.00010 -0.00005 -0.00006 -0.00005 -0.00001 -0.00003 0.00002 0.00000 -0.00000 0.00004 0.00002 0.00006 0.00014 0.00015 0.00014 0.00010 0.00010 0.00010 0.00007 0.00005 0.00006 0.00001 -0.00000 0.00001 -0.00011 -0.00011 -0.00011 -0.00006 -0.00006 -0.00006 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00004 2.30639 2.30639 2.93435 2.55704 2.58229 2.58229 2.61737 2.73534 2.56409 3.22268 2.61737 3.22268 2.73534 3.15273 2.63465 2.72090 2.72090 2.06952 2.06952 2.07833 2.08129 2.09834 2.08129 2.07833 2.09834 2.07544 2.07038 2.07568 2.07568 2.07038 2.07544 2.02757 1.98856 1.85706 1.98856 1.85706 1.70325 2.21295 2.21296 1.84291 1.91959 2.15104 2.21254 1.87128 2.16263 2.24912 1.87128 2.24912 2.16263 1.91959 2.15104 2.21254 2.04804 2.04804 1.99653 1.93168 1.74294 1.74294 2.00010 2.00010 2.00650 1.91965 1.92320 1.97002 1.88552 1.88530 1.87763 1.92320 1.91965 1.97002 1.88552 1.87763 1.88530 1.91847 1.90296 1.91730 1.91805 1.89100 1.91608 1.91730 1.90296 1.91846 1.91608 1.89100 1.91806 3.16287 3.12923 -2.86569 0.48385 -0.48386 2.86568 1.46681 -1.46683 -2.05886 2.10838 0.05708 2.05889 -0.05706 -2.10836 0.00001 -2.11594 2.11596 -2.95452 0.18095 0.01458 -3.13314 2.95452 -0.18096 -0.01458 3.13313 -0.00923 3.11480 3.13876 -0.02040 1.04534 -3.13429 -1.03387 -2.10344 0.00012 2.10054 -0.00000 3.12287 -3.12287 0.00000 0.00923 -3.13875 -3.11480 0.02041 1.03389 3.13431 -1.04531 -2.10052 -0.00010 2.10346 1.24147 -3.08745 -0.71278 -1.24148 0.71278 3.08745 0.74528 2.82212 -1.36154 -3.03599 -0.95915 1.14038 -2.82213 -0.74529 1.36153 0.95914 3.03599 -1.14038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000283 0.000079 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.639812e-10 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 1 1 1 1 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 14 14 14 18 18 18 24 24 24 28 28 28 2 3 4 9 5 8 6 24 7 23 8 22 28 11 11 14 18 12 13 15 16 17 19 20 21 25 26 27 29 30 31 1.2205 1.2205 1.5528 1.3531 1.3665 1.3665 1.3851 1.4475 1.3569 1.7054 1.3851 1.7054 1.4475 1.6683 1.3942 1.4398 1.4398 1.0951 1.0951 1.0998 1.1014 1.1104 1.1014 1.0998 1.1104 1.0983 1.0956 1.0984 1.0984 1.0956 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 4 6 5 5 7 6 6 8 4 4 7 11 11 14 9 9 9 10 10 12 10 10 10 15 15 16 10 10 10 19 19 20 5 5 5 25 25 26 8 8 8 29 29 30 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 24 24 24 24 24 24 28 28 28 28 28 28 3 4 9 4 9 9 5 8 8 6 24 24 7 23 23 8 22 22 7 28 28 14 18 18 10 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 25 26 27 26 27 27 29 30 31 30 31 31 116.1711 113.9366 106.4027 113.9353 106.4003 97.5898 126.7916 126.7943 105.5907 109.9845 123.2454 126.769 107.2166 123.9094 128.8651 107.2167 128.8648 123.9095 109.9843 123.2457 126.769 117.3427 117.3439 114.3922 110.6775 99.864 99.8628 114.597 114.5971 114.9636 109.9881 110.1912 112.8736 108.0322 108.0197 107.5806 110.1911 109.9879 112.8742 108.032 107.5803 108.0197 109.9202 109.0313 109.8532 109.8965 108.3461 109.7833 109.853 109.0316 109.9202 109.7831 108.3462 109.8964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 1 9 11 17 -1 181.2225 -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 2 2 3 3 9 9 2 2 2 3 3 3 4 4 4 1 1 8 8 1 1 5 5 4 4 24 24 4 4 4 6 6 6 5 5 23 23 6 6 22 22 4 4 4 7 7 7 14 14 14 18 18 18 11 11 11 18 18 18 11 11 11 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 5 5 5 5 8 8 8 8 6 6 6 6 24 24 24 24 24 24 7 7 7 7 8 8 8 8 28 28 28 28 28 28 11 11 11 11 11 11 14 14 14 14 14 14 18 18 18 18 18 5 8 5 8 5 8 10 12 13 10 12 13 10 12 13 6 24 6 24 7 28 7 28 7 23 7 23 25 26 27 25 26 27 8 22 8 22 4 28 4 28 29 30 31 29 30 31 9 12 13 9 12 13 15 16 17 15 16 17 19 20 21 19 20 -164.1905 27.7236 -27.7221 164.192 84.0421 -84.0438 -117.9635 120.8019 3.2719 117.9666 -3.268 -120.798 0.0032 -121.2314 121.2386 -169.2815 10.3655 0.8356 -179.5174 169.2813 -10.3659 -0.8355 179.5174 -0.5291 178.4658 179.8395 -1.1656 59.8993 -179.5757 -59.2307 -120.5149 0.0101 120.3551 0.0003 178.9287 -178.9285 0.0 0.5287 -179.8397 -178.466 1.1656 59.2297 179.5745 -59.9004 -120.3564 -0.0115 120.5135 71.1272 -176.901 -40.8431 -71.1325 40.8393 176.8971 42.7076 161.7022 -78.0039 -173.9462 -54.9516 65.3423 -161.6969 -42.7028 78.0091 54.9573 173.9515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 303 A 289 A 289 493 303 63 62 1193.2965902100 31 31 31 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 -0.0278131065 0.000000 1.220489 0.000000 1.220491 2.071998 0.000000 1.552788 2.332076 2.332060 0.000000 2.611522 3.606534 2.914898 1.366490 0.000000 3.754099 4.570782 4.252085 2.253741 1.385050 0.000000 3.754113 4.252153 4.570754 2.253741 2.207243 1.356858 0.000000 2.611554 2.914979 3.606544 1.366491 2.176768 2.207247 1.385052 0.000000 1.353132 2.062347 2.062316 2.190240 3.032140 4.049239 4.049262 3.032186 0.000000 3.759267 4.408018 4.407947 3.760925 4.056270 4.497812 4.497853 4.056340 2.523854 0.000000 3.021261 3.557526 3.557429 3.592079 4.165510 4.957215 4.957271 4.165613 1.668349 1.394199 0.000000 3.379958 4.046222 3.541794 4.123305 4.513042 5.461301 5.686166 4.938514 2.146795 2.100997 1.095146 0.000000 3.379980 3.541934 4.046138 4.123366 4.938478 5.686204 5.461469 4.513246 2.146777 2.100997 1.095146 1.846899 0.000000 4.143917 4.550619 5.071768 3.842430 4.294097 4.381631 3.989320 3.629159 3.126460 1.439841 2.420951 3.387879 2.647152 0.000000 4.410658 4.543720 5.410812 4.368169 5.069247 5.234512 4.663442 4.077892 3.384839 2.089329 2.598751 3.632481 2.345333 1.099803 0.000000 5.160333 5.619335 6.048392 4.682469 4.919415 4.764533 4.407072 4.352129 4.160031 2.093046 3.329626 4.170996 3.596456 1.101368 1.781149 0.000000 3.672540 4.063315 4.697929 3.059448 3.554145 3.495415 2.928613 2.605866 2.974202 2.132843 2.891881 3.879770 3.177509 1.110396 1.788323 1.784592 0.000000 4.143967 5.071861 4.550615 3.842431 3.629078 3.989197 4.381566 4.294099 3.126535 1.439842 2.420966 2.647152 3.387889 2.420459 3.360564 2.657362 2.779996 0.000000 5.160407 6.048502 5.619357 4.682530 4.352149 4.407060 4.764553 4.919474 4.160107 2.093046 3.329625 3.596432 4.170984 2.657403 3.638569 2.416347 3.109572 1.101369 0.000000 4.410656 5.410866 4.543647 4.368092 4.077688 4.663200 5.234365 5.069188 3.384888 2.089328 2.598742 2.345308 3.632466 3.360566 4.166083 3.638570 3.791807 1.099802 1.781147 0.000000 3.672668 4.698068 4.063425 3.059486 2.605829 2.928442 3.495267 3.554104 2.974356 2.132852 2.891947 3.177559 3.879839 2.779963 3.791806 3.109443 2.683503 1.110396 1.784589 1.788322 0.000000 5.312561 5.610382 6.222671 3.891730 3.882571 2.766456 1.705369 2.731688 5.512561 5.538732 6.205144 7.050729 6.576899 4.663305 5.231135 4.791139 3.620575 5.496328 5.603999 6.475424 4.742479 0.000000 5.312533 6.222684 5.610284 3.891728 2.731684 1.705368 2.766458 3.882575 5.512515 5.538644 6.205026 6.576642 7.050705 5.496393 6.475556 5.603990 4.742672 4.663111 4.791067 5.230791 3.620331 3.497050 0.000000 3.098125 4.251399 2.812752 2.476134 1.447480 2.532531 3.615079 3.573761 3.465087 4.531499 4.490836 4.485995 5.402166 5.153902 5.966208 5.757684 4.636582 3.832855 4.615167 3.893720 2.887202 5.241842 3.213197 0.000000 3.127378 4.164138 2.540292 2.792442 2.093963 3.238377 4.197195 3.977704 3.824770 5.349408 5.074272 5.001818 5.892626 5.979111 6.687786 6.680800 5.422578 4.799154 5.651324 4.778665 3.912118 5.838586 3.964146 1.098274 0.000000 4.167189 5.310507 3.899620 3.356834 2.080813 2.634850 3.930870 4.240403 4.442346 5.104382 5.283540 5.250554 6.257131 5.694308 6.612548 6.127824 5.181271 4.152735 4.732526 4.194943 3.164801 5.389647 2.667795 1.095598 1.795979 0.000000 2.987403 4.205538 2.604097 2.787205 2.093228 3.236849 4.197441 3.979725 2.992280 3.900456 3.759050 3.568983 4.739021 4.783937 5.571533 5.411785 4.493853 3.185451 4.070689 3.019142 2.464056 5.831097 3.949207 1.098405 1.781043 1.794840 0.000000 3.098192 2.812888 4.251461 2.476139 3.573763 3.615083 2.532532 1.447481 3.465184 4.531641 4.491055 5.402343 4.486343 3.832958 3.893987 4.615163 2.887177 5.153959 5.757768 5.966241 4.636576 3.213200 5.241845 4.904784 5.193992 5.653307 5.198175 0.000000 2.987462 2.604216 4.205601 2.787201 3.979722 4.197444 3.236855 2.093225 2.992390 3.900637 3.759327 4.739278 3.569386 3.185537 3.019390 4.070683 2.463945 4.784041 5.411897 5.571641 4.493897 3.949223 5.831101 5.198168 5.552137 6.018992 5.263126 1.098404 0.000000 4.167251 3.899757 5.310561 3.356840 4.240407 3.930877 2.634856 2.080817 4.442434 5.104528 5.283764 6.257309 5.250926 4.152873 4.195270 4.732540 3.164836 5.694336 6.127884 6.612555 5.181206 2.667804 5.389655 5.653310 6.014754 6.271338 6.018996 1.095597 1.794836 0.000000 3.127465 2.540449 4.164236 2.792456 3.977710 4.197197 3.238371 2.093964 3.824881 5.349550 5.074496 5.892818 5.002169 4.799240 4.778906 5.651317 3.912070 5.979182 6.680895 6.687832 5.422606 3.964135 5.838586 5.193999 5.254336 6.014753 5.552158 1.098274 1.781043 1.795977 0.000000 C8H17BCl2N3(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 0 219.8227 AuxInfo=1/0/N:24,28,6,7,4,1,23,22,5,8;11,14,18,10/E:(1,2)(3,4)(7,8)(9,10);(2,3)/CRV:3.3,4.3,5.3,6.4;1.3/rA:31nB4HHC3NC3C3NHNC3HHCHHHCHHHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;;s10;s11;s11;s10;s14;s14;s14;s10;s18;s18;s18;s7;s6;s5;s24;s24;s24;s8;s28;s28;s28;/rC:1.6073,.0001,2.2719;1.8193,1.0362,2.8812;1.8194,-1.0358,2.8812;.2754,.0001,1.4736;-.3681,-1.0883,.9554;-1.3866,-.6785,.111;-1.3867,.6784,.111;-.3682,1.0884,.9554;2.4501,.0001,1.2133;2.8362,0,-1.2809;3.5207,0,-.0663;4.069,-.9235,.148;4.0691,.9234,.1479;2.1512,1.2102,-1.6539;2.7832,2.083,-1.4339;1.9369,1.2082,-2.7343;1.1861,1.3418,-1.1208;2.1511,-1.2102,-1.6539;1.9369,-1.2082,-2.7343;2.783,-2.0831,-1.4338;1.186,-1.3417,-1.1208;-2.393,1.7484,-.7555;-2.3928,-1.7486,-.7553;.0028,-2.4523,1.2672;-.0876,-2.6271,2.3477;-.658,-3.1356,.7224;1.0461,-2.6315,.974;.0026,2.4525,1.267;1.0459,2.6317,.9739;-.6583,3.1357,.7222;-.0878,2.6273,2.3475; 0.6059460 0.4031413 0.3538019 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= 302 302 302 302 302 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -1423.67659551859 -1423.67659552 1 0.7624 1.416025473468e+03 -5.737979558552e+03 1.705008712462e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145536660 LenY= 3145444410 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7624 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9267 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.95D-14 1.04D-09 XBig12= 1.78D+02 7.94D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.95D-14 1.04D-09 XBig12= 1.26D+01 5.93D-01. 93 vectors produced by pass 2 Test12= 2.95D-14 1.04D-09 XBig12= 4.51D-01 1.33D-01. 93 vectors produced by pass 3 Test12= 2.95D-14 1.04D-09 XBig12= 1.22D-02 3.26D-02. 93 vectors produced by pass 4 Test12= 2.95D-14 1.04D-09 XBig12= 1.63D-04 1.53D-03. 93 vectors produced by pass 5 Test12= 2.95D-14 1.04D-09 XBig12= 1.39D-06 1.12D-04. 93 vectors produced by pass 6 Test12= 2.95D-14 1.04D-09 XBig12= 1.30D-08 1.23D-05. 54 vectors produced by pass 7 Test12= 2.95D-14 1.04D-09 XBig12= 1.20D-10 1.21D-06. 11 vectors produced by pass 8 Test12= 2.95D-14 1.04D-09 XBig12= 9.25D-13 8.39D-08. 3 vectors produced by pass 9 Test12= 2.95D-14 1.04D-09 XBig12= 8.43D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.26D-15 Solved reduced A of dimension 719 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.262 -0.001 150.996 5.169 0.001 141.857 181.253 -0.001 169.169 12.579 0.001 154.338 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 B H H C N C C N H N C H H C H H H C H H H Cl Cl C H H H C H H H 11 1 1 13 14 13 13 14 1 14 13 1 1 13 1 1 1 13 1 1 1 35 35 13 1 1 1 13 1 1 1 0.07376 -0.00379 -0.00379 -0.00012 0.01989 -0.00177 -0.00177 0.01989 -0.02532 0.04284 0.26006 -0.00488 -0.00488 -0.00146 0.00071 0.00051 0.00377 -0.00146 0.00051 0.00071 0.00377 0.00034 0.00034 -0.00218 0.00145 0.00001 0.00133 -0.00218 0.00133 0.00001 0.00145 105.80485 -16.93964 -16.94035 -0.13727 6.42717 -1.99060 -1.99045 6.42725 -113.18058 13.84305 292.35329 -21.81632 -21.81398 -1.63976 3.16893 2.30025 16.85546 -1.64130 2.30180 3.16758 16.85532 0.14709 0.14714 -2.45120 6.48491 0.06264 5.94315 -2.45122 5.94326 0.06268 6.48523 37.75380 -6.04448 -6.04474 -0.04898 2.29337 -0.71029 -0.71024 2.29340 -40.38565 4.93955 104.31892 -7.78461 -7.78377 -0.58511 1.13075 0.82079 6.01445 -0.58565 0.82134 1.13027 6.01440 0.05249 0.05250 -0.87465 2.31398 0.02235 2.12067 -0.87466 2.12070 0.02236 2.31409 35.29270 -5.65045 -5.65069 -0.04579 2.14387 -0.66399 -0.66394 2.14390 -37.75298 4.61755 97.51856 -7.27714 -7.27636 -0.54697 1.05704 0.76728 5.62238 -0.54748 0.76780 1.05659 5.62233 0.04907 0.04908 -0.81763 2.16313 0.02090 1.98242 -0.81764 1.98246 0.02091 2.16324 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 0.010901 -0.003439 -0.003439 -0.029103 0.014975 0.004296 0.004296 0.014974 0.020031 0.041935 0.167809 -0.000797 -0.000789 -0.006030 -0.004372 -0.001447 0.002418 -0.006029 -0.001447 -0.004371 0.002418 -0.003818 -0.003818 -0.000299 -0.001125 -0.000642 -0.000884 -0.000299 -0.000884 -0.000642 -0.001125 -0.051772 -0.000070 -0.000071 -0.047881 -0.074363 -0.007570 -0.007571 -0.074365 -0.053780 -0.192563 -0.340302 0.022815 0.022809 0.006259 0.006125 -0.001094 -0.000945 0.006258 -0.001094 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 2-A -1423.6765955 0.762432 0. 0.75006 1.609E-9 7.432E-7 0.2479899 0.2653922 -1423.4112033 -1423.4102591 -1423.4753548 -0.3907425,-10.2768805,10.6676229,-3.030702,0.1178803,-0.0800827 C01 [X(C8H17B1Cl2N3)] -0.410916 -1.4090465 -0.0028919 -0.8603871 -0.4104689 0.0111527 -0.265593 0.2074373 0.0030058 0.0119797 0.0047878 0.2442609 0.0581897 0.0877168 -0.0430768 -0.0309193 -0.2454474 0.0814315 -0.0375711 0.174447 -0.2731093 0.0599601 0.0829923 0.0358786 -0.0332652 -0.2425754 -0.080283 0.0290566 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0.000000208 -0.000000384 0.000000425 0.000000303 -0.000001051 0.000001907 -0.000000358 0.000000535 0.000000520 0.000000537 -0.000000671 0.000001237 -0.000000068 -0.000000597 0.000000888 -0.000000089 0.000000577 0.000000336 -0.000000149 0.000000191 0.000000983 -0.000000040 0.000001099 0.000000864 -0.000000136 0.000000006 -0.000000168 -0.000000093 0.000000868 0.000000763 0.000000238 0.000000867 0.000000879 0.000000019 0.000000342 0.000000921 -0.000000012 0.000000351 0.000000570 -0.000000270 0.000001217 -0.000000912 -0.000000111 0.000000992 -0.000001380 -0.000000105 -0.000000421 -0.000002027 0.000000935 -0.000000767 -0.000000388 0.000000148 0.000000122 0.000000001 -0.000000051 -0.000000943 -0.000000325 -0.000000223 -0.000000240 -0.000000119 0.000000668 -0.000000184 0.000000126 0.000000068 -0.000000306 -0.000000682 0.000000102 -0.000000645 -0.000000088 -0.000000019 219.8227 AuxInfo=1/0/N:24,28,6,7,4,1,23,22,5,8;11,14,18,10/E:(1,2)(3,4)(7,8)(9,10);(2,3)/CRV:3.3,4.3,5.3,6.4;1.3/rA:31nB4HHC3NC3C3NHNC3HHCHHHCHHHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;;s10;s11;s11;s10;s14;s14;s14;s10;s18;s18;s18;s7;s6;s5;s24;s24;s24;s8;s28;s28;s28;/rC:-.3922,2.2701,.0156;-.4727,2.9175,-1.0158;-.4474,2.9059,1.056;-1.2569,.9803,.0189;-1.605,.2312,1.1075;-2.1716,-.9644,.6977;-2.1881,-.9568,-.659;-1.6316,.2433,-1.0691;.8213,1.6717,-.0025;2.2333,-.42,-.0313;2.3349,.9704,-.0247;2.7509,1.3927,.8961;2.7285,1.4031,-.9506;1.7578,-1.0427,-1.2394;2.2251,-.5694,-2.1153;2.0243,-2.1113,-1.2466;.656,-.9709,-1.3572;1.7872,-1.0563,1.1808;2.0537,-2.1249,1.1695;2.2757,-.5928,2.0504;.6886,-.9862,1.3261;-2.7422,-2.1635,-1.7292;-2.6995,-2.183,1.7676;-1.3857,.6636,2.4714;-1.9257,1.6015,2.658;-1.743,-.1147,3.1547;-.3148,.842,2.6385;-1.4455,.691,-2.433;-.3791,.8714,-2.6242;-1.8195,-.0797,-3.1161;-1.9898,1.6309,-2.5959; Gaussian 16 24-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C8H17BCl2N3)] 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 0 219.8227 AuxInfo=1/0/N:24,28,6,7,4,1,23,22,5,8;11,14,18,10/E:(1,2)(3,4)(7,8)(9,10);(2,3)/CRV:3.3,4.3,5.3,6.4;1.3/rA:31nB4HHC3NC3C3NHNC3HHCHHHCHHHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;;s10;s11;s11;s10;s14;s14;s14;s10;s18;s18;s18;s7;s6;s5;s24;s24;s24;s8;s28;s28;s28;/rC:-.3922,2.2701,.0156;-.4727,2.9175,-1.0158;-.4474,2.9059,1.056;-1.2569,.9803,.0189;-1.605,.2312,1.1075;-2.1716,-.9644,.6977;-2.1881,-.9568,-.659;-1.6316,.2433,-1.0691;.8213,1.6717,-.0025;2.2333,-.42,-.0313;2.3349,.9704,-.0247;2.7509,1.3927,.8961;2.7285,1.4031,-.9506;1.7578,-1.0427,-1.2394;2.2251,-.5694,-2.1153;2.0243,-2.1113,-1.2466;.656,-.9709,-1.3572;1.7872,-1.0563,1.1808;2.0537,-2.1249,1.1695;2.2757,-.5928,2.0504;.6886,-.9861,1.3261;-2.7422,-2.1635,-1.7292;-2.6995,-2.183,1.7676;-1.3857,.6636,2.4714;-1.9257,1.6015,2.658;-1.743,-.1147,3.1547;-.3148,.842,2.6385;-1.4455,.691,-2.433;-.3791,.8714,-2.6242;-1.8195,-.0797,-3.1161;-1.9898,1.6309,-2.5959; chk=e1_TMA_TS.chk Mem=24000MB 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 11 1 1 12 14 12 12 14 1 14 12 1 1 12 1 1 1 12 1 1 1 35 35 12 1 1 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 34.9688527 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 2 0 0 2 1 2 0 1 1 0 1 1 1 0 1 1 1 3 3 0 1 1 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 14.2400000 14.2400000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e1_TMA_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 783 A 694 A 694 1039 783 63 62 1193.2965902100 31 31 31 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 -0.0278131065 0.000000 1.220489 0.000000 1.220491 2.071998 0.000000 1.552788 2.332076 2.332060 0.000000 2.611522 3.606534 2.914898 1.366490 0.000000 3.754099 4.570782 4.252085 2.253741 1.385050 0.000000 3.754113 4.252153 4.570754 2.253741 2.207243 1.356858 0.000000 2.611554 2.914979 3.606544 1.366491 2.176768 2.207247 1.385052 0.000000 1.353132 2.062347 2.062316 2.190240 3.032140 4.049239 4.049262 3.032186 0.000000 3.759267 4.408018 4.407947 3.760925 4.056270 4.497812 4.497853 4.056340 2.523854 0.000000 3.021261 3.557526 3.557429 3.592079 4.165510 4.957215 4.957271 4.165613 1.668349 1.394199 0.000000 3.379958 4.046222 3.541794 4.123305 4.513042 5.461301 5.686166 4.938514 2.146795 2.100997 1.095146 0.000000 3.379980 3.541934 4.046138 4.123366 4.938478 5.686204 5.461469 4.513246 2.146777 2.100997 1.095146 1.846899 0.000000 4.143917 4.550619 5.071768 3.842430 4.294097 4.381631 3.989320 3.629159 3.126460 1.439841 2.420951 3.387879 2.647152 0.000000 4.410658 4.543720 5.410812 4.368169 5.069247 5.234512 4.663442 4.077892 3.384839 2.089329 2.598751 3.632481 2.345333 1.099803 0.000000 5.160333 5.619335 6.048392 4.682469 4.919415 4.764533 4.407072 4.352129 4.160031 2.093046 3.329626 4.170996 3.596456 1.101368 1.781149 0.000000 3.672540 4.063315 4.697929 3.059448 3.554145 3.495415 2.928613 2.605866 2.974202 2.132843 2.891881 3.879770 3.177509 1.110396 1.788323 1.784592 0.000000 4.143967 5.071861 4.550615 3.842431 3.629078 3.989197 4.381566 4.294099 3.126535 1.439842 2.420966 2.647152 3.387889 2.420459 3.360564 2.657362 2.779996 0.000000 5.160407 6.048502 5.619357 4.682530 4.352149 4.407060 4.764553 4.919474 4.160107 2.093046 3.329625 3.596432 4.170984 2.657403 3.638569 2.416347 3.109572 1.101369 0.000000 4.410656 5.410866 4.543647 4.368092 4.077688 4.663200 5.234365 5.069188 3.384888 2.089328 2.598742 2.345308 3.632466 3.360566 4.166083 3.638570 3.791807 1.099802 1.781147 0.000000 3.672668 4.698068 4.063425 3.059486 2.605829 2.928442 3.495267 3.554104 2.974356 2.132852 2.891947 3.177559 3.879839 2.779963 3.791806 3.109443 2.683503 1.110396 1.784589 1.788322 0.000000 5.312561 5.610382 6.222671 3.891730 3.882571 2.766456 1.705369 2.731688 5.512561 5.538732 6.205144 7.050729 6.576899 4.663305 5.231135 4.791139 3.620575 5.496328 5.603999 6.475424 4.742479 0.000000 5.312533 6.222684 5.610284 3.891728 2.731684 1.705368 2.766458 3.882575 5.512515 5.538644 6.205026 6.576642 7.050705 5.496393 6.475556 5.603990 4.742672 4.663111 4.791067 5.230791 3.620331 3.497050 0.000000 3.098125 4.251399 2.812752 2.476134 1.447480 2.532531 3.615079 3.573761 3.465087 4.531499 4.490836 4.485995 5.402166 5.153902 5.966208 5.757684 4.636582 3.832855 4.615167 3.893720 2.887202 5.241842 3.213197 0.000000 3.127378 4.164138 2.540292 2.792442 2.093963 3.238377 4.197195 3.977704 3.824770 5.349408 5.074272 5.001818 5.892626 5.979111 6.687786 6.680800 5.422578 4.799154 5.651324 4.778665 3.912118 5.838586 3.964146 1.098274 0.000000 4.167189 5.310507 3.899620 3.356834 2.080813 2.634850 3.930870 4.240403 4.442346 5.104382 5.283540 5.250554 6.257131 5.694308 6.612548 6.127824 5.181271 4.152735 4.732526 4.194943 3.164801 5.389647 2.667795 1.095598 1.795979 0.000000 2.987403 4.205538 2.604097 2.787205 2.093228 3.236849 4.197441 3.979725 2.992280 3.900456 3.759050 3.568983 4.739021 4.783937 5.571533 5.411785 4.493853 3.185451 4.070689 3.019142 2.464056 5.831097 3.949207 1.098405 1.781043 1.794840 0.000000 3.098192 2.812888 4.251461 2.476139 3.573763 3.615083 2.532532 1.447481 3.465184 4.531641 4.491055 5.402343 4.486343 3.832958 3.893987 4.615163 2.887177 5.153959 5.757768 5.966241 4.636576 3.213200 5.241845 4.904784 5.193992 5.653307 5.198175 0.000000 2.987462 2.604216 4.205601 2.787201 3.979722 4.197444 3.236855 2.093225 2.992390 3.900637 3.759327 4.739278 3.569386 3.185537 3.019390 4.070683 2.463945 4.784041 5.411897 5.571641 4.493897 3.949223 5.831101 5.198168 5.552137 6.018992 5.263126 1.098404 0.000000 4.167251 3.899757 5.310561 3.356840 4.240407 3.930877 2.634856 2.080817 4.442434 5.104528 5.283764 6.257309 5.250926 4.152873 4.195270 4.732540 3.164836 5.694336 6.127884 6.612555 5.181206 2.667804 5.389655 5.653310 6.014754 6.271338 6.018996 1.095597 1.794836 0.000000 3.127465 2.540449 4.164236 2.792456 3.977710 4.197197 3.238371 2.093964 3.824881 5.349550 5.074496 5.892818 5.002169 4.799240 4.778906 5.651317 3.912070 5.979182 6.680895 6.687832 5.422606 3.964135 5.838586 5.193999 5.254336 6.014753 5.552158 1.098274 1.781043 1.795977 0.000000 C8H17BCl2N3(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 0 219.8227 AuxInfo=1/0/N:24,28,6,7,4,1,23,22,5,8;11,14,18,10/E:(1,2)(3,4)(7,8)(9,10);(2,3)/CRV:3.3,4.3,5.3,6.4;1.3/rA:31nB4HHC3NC3C3NHNC3HHCHHHCHHHClClCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s4s7;s1;;s10;s11;s11;s10;s14;s14;s14;s10;s18;s18;s18;s7;s6;s5;s24;s24;s24;s8;s28;s28;s28;/rC:1.6073,.0001,2.2719;1.8193,1.0362,2.8812;1.8194,-1.0358,2.8812;.2754,.0001,1.4736;-.3681,-1.0883,.9554;-1.3866,-.6785,.111;-1.3867,.6784,.111;-.3682,1.0884,.9554;2.4501,.0001,1.2133;2.8362,0,-1.2809;3.5207,0,-.0663;4.069,-.9235,.148;4.0691,.9234,.1479;2.1512,1.2102,-1.6539;2.7832,2.083,-1.4339;1.9369,1.2082,-2.7343;1.1861,1.3418,-1.1208;2.1511,-1.2102,-1.6539;1.9369,-1.2082,-2.7343;2.783,-2.0831,-1.4338;1.186,-1.3417,-1.1208;-2.393,1.7484,-.7555;-2.3928,-1.7486,-.7553;.0028,-2.4523,1.2672;-.0876,-2.6271,2.3477;-.658,-3.1356,.7224;1.0461,-2.6315,.974;.0026,2.4525,1.267;1.0459,2.6317,.9739;-.6583,3.1357,.7222;-.0878,2.6273,2.3475; 0.6059460 0.4031413 0.3538019 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= 775 775 775 775 775 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -1424.19993342819 -1424.28226248577 -0.082329057584 -1424.53650977935 -0.254247293579 -1424.53750420014 -0.000994420787 -1424.53760836776 -0.000104167619 -1424.53761946292 -0.000011095166 -1424.53762016237 -0.000000699449 -1424.53762034030 -0.000000177924 -1424.53762039298 -0.000000052682 -1424.53762042576 -0.000000032780 -1424.53762043514 -0.000000009378 -1424.53762043731 -0.000000002172 -1424.53762043759 -0.000000000278 -1424.53762043761 -0.000000000023 -1424.53762043764 -0.000000000027 -1424.53762044 15 0.7627 1.420320938621e+03 -5.743963040132e+03 1.705835703969e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144484932 LenY= 3143871060 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7627 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 B H H C N C C N H N C H H C H H H C H H H Cl Cl C H H H C H H H 11 1 1 13 14 13 13 14 1 14 13 1 1 13 1 1 1 13 1 1 1 35 35 13 1 1 1 13 1 1 1 0.05237 -0.00409 -0.00409 -0.00653 0.00922 -0.00222 -0.00222 0.00922 -0.02819 0.01954 0.16132 -0.00468 -0.00468 -0.00031 0.00062 0.00055 0.00400 -0.00031 0.00055 0.00062 0.00400 0.00038 0.00038 -0.00115 0.00148 0.00001 0.00136 -0.00115 0.00136 0.00001 0.00148 75.11427 -18.30141 -18.30207 -7.34020 2.97768 -2.50027 -2.49991 2.97772 -125.99580 6.31334 181.35306 -20.93294 -20.93062 -0.34397 2.78337 2.43903 17.89775 -0.34531 2.44068 2.78204 17.89754 0.16467 0.16471 -1.29525 6.60119 0.04589 6.07312 -1.29530 6.07325 0.04592 6.60153 26.80264 -6.53040 -6.53063 -2.61917 1.06251 -0.89216 -0.89203 1.06253 -44.95844 2.25276 64.71128 -7.46939 -7.46857 -0.12274 0.99318 0.87031 6.38636 -0.12321 0.87089 0.99270 6.38629 0.05876 0.05877 -0.46218 2.35547 0.01637 2.16704 -0.46220 2.16709 0.01638 2.35559 25.05542 -6.10469 -6.10491 -2.44843 0.99325 -0.83400 -0.83388 0.99326 -42.02768 2.10590 60.49287 -6.98248 -6.98170 -0.11474 0.92843 0.81357 5.97005 -0.11518 0.81412 0.92799 5.96998 0.05493 0.05494 -0.43205 2.20192 0.01531 2.02578 -0.43207 2.02582 0.01532 2.20203 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 0.011612 -0.003158 -0.003158 -0.030754 0.015111 0.004350 0.004351 0.015109 0.021393 0.037526 0.169555 -0.001014 -0.001006 -0.006438 -0.004359 -0.001487 0.002182 -0.006436 -0.001487 -0.004359 0.002182 -0.004032 -0.004031 -0.000138 -0.001070 -0.000609 -0.000879 -0.000138 -0.000879 -0.000609 -0.001069 -0.054004 -0.000383 -0.000384 -0.046191 -0.076768 -0.007618 -0.007621 -0.076771 -0.054887 -0.205580 -0.357365 0.021890 0.021884 0.006792 0.006085 -0.001081 -0.000699 0.006790 -0.001081 0.006085 -0.000699 -0.001429 -0.001429 0.002992 0.002435 0.002263 0.003406 0.002992 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 NSF 2025-06-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1424.5376204 S2=0.762743 S2-1=0. 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