Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization CONF4 gas EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 81 81 554 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C15H22BrNO)] C1[X(C15H22BrNO)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 290.0705999999998 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4273,.5438,-2.1473;.8363,2.2668,1.3211;-.3559,.539,.4563;2.8582,-.138,.3291;-1.622,.727,1.1789;1.9541,.9544,-.2876;3.2494,.3287,1.7396;4.1401,-.2666,-.4987;2.1768,-1.5014,.4336;.7325,1.3246,.5614;-2.494,-.4711,.8059;-2.255,2.0614,.7825;-1.3966,.6963,2.6969;-1.9836,-1.7624,.9501;-3.7996,-.3351,.3492;-2.746,-2.8753,.6379;-4.5698,-1.4493,.0416;-4.0467,-2.7233,.1798;2.5366,1.8732,-.3715;-.3816,-.1227,-.3029;3.9857,-.3616,2.1542;2.4023,.3532,2.4239;3.6945,1.3242,1.7314;4.638,.6978,-.6167;4.839,-.9361,.005;3.9574,-.6739,-1.4923;2.875,-2.227,.8534;1.3093,-1.4716,1.0929;1.858,-1.8834,-.5368;-1.5822,2.8791,1.03;-2.4633,2.1025,-.287;-3.1861,2.2308,1.3241;-.8721,-.2103,2.9993;-2.36,.7061,3.2069;-.8196,1.555,3.0315;-.9735,-1.9076,1.3142;-4.2359,.6457,.2233;-2.3224,-3.8643,.7541;-5.5831,-1.3142,-.3135;-4.6449,-3.5905,-.0663; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484843/Gau-621814.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484843/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF4 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 6 10 5 10 20 6 7 8 9 11 12 13 10 19 21 22 23 24 25 26 27 28 29 14 15 30 31 32 33 34 35 16 36 17 37 18 38 18 39 40 1.976 1.2148 1.4699 1.3464 1.0074 1.5463 1.5364 1.5313 1.5278 1.528 1.5292 1.535 1.533 1.0911 1.091 1.0892 1.0906 1.0918 1.091 1.0892 1.091 1.09 1.0905 1.396 1.3899 1.0874 1.0904 1.0905 1.0902 1.0901 1.0873 1.3846 1.0835 1.3889 1.0808 1.3874 1.0821 1.3841 1.0821 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 10 6 6 6 7 7 8 3 3 3 11 11 12 1 1 1 4 4 10 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 2 2 3 5 5 14 5 5 5 30 30 31 5 5 5 33 33 34 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 20 20 7 8 9 8 9 9 11 12 13 12 13 13 4 10 19 10 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 6 6 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 18 38 38 18 39 39 17 40 40 125.6821 115.6303 117.5595 107.4846 109.4655 113.3855 107.9798 108.7709 109.5961 105.7375 109.9188 110.9263 112.6248 108.0306 109.5502 112.6076 111.0335 104.1823 114.5597 108.2639 105.346 109.1774 112.6792 111.9763 107.484 107.7581 107.5534 111.4634 109.7654 112.5859 107.4501 107.9506 107.4108 109.5315 111.8387 112.465 107.1435 107.249 108.3728 124.78 117.7467 117.3899 119.4366 122.6563 117.8934 109.9455 111.4888 111.1199 108.2432 107.3579 108.55 111.199 109.4348 111.497 107.6385 108.422 108.5346 121.2632 119.9624 118.7743 121.0127 120.4097 118.5773 120.1661 119.665 120.1688 120.4397 119.4594 120.0999 119.2218 120.3762 120.402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 10 10 10 20 20 20 5 5 20 20 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 12 12 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 1 1 4 4 19 19 5 5 15 15 5 5 14 14 11 11 36 36 11 11 37 37 14 14 38 38 15 15 39 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 12 13 11 12 13 2 6 2 6 1 10 19 1 10 19 1 10 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 3 2 3 2 3 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 40 -175.7146 62.4675 -58.8397 16.7868 -105.0311 133.6617 3.627 -179.7799 170.9095 -12.4974 177.3496 -54.4979 62.7102 60.3111 -171.5364 -54.3283 -62.3996 65.7529 -177.039 -173.0979 67.556 -53.8511 -55.0929 -174.4391 64.1539 63.7697 -55.5765 -176.9835 53.4538 172.3794 -68.0274 -63.2724 55.6533 175.2464 178.3916 -62.6827 56.9104 178.6942 -62.6787 59.5408 -61.7878 56.8393 179.0587 56.0558 174.6829 -63.0977 52.0309 -129.3452 172.0912 -9.285 -66.7831 111.8407 -60.0663 59.9847 -178.778 -177.6837 -57.6327 63.6046 62.0618 -177.8872 -56.65 -53.8575 -172.6403 67.2769 61.6007 -57.182 -177.2649 -175.3811 65.8361 -54.2467 -137.1331 46.0284 93.9233 -82.9151 -24.9399 158.2217 179.2583 -0.6236 0.5692 -179.3128 -178.8722 1.3081 -0.2282 179.9521 -0.4187 179.654 179.4646 -0.4627 -0.2646 -179.9047 179.5583 -0.0818 -0.0856 179.9214 179.8413 -0.1516 0.4227 -179.5844 -179.9395 0.0534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 574 A 554 A 882 574 1811.5609733858 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 554 RedAO= T EigKep= 1.18D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 7.33D-07 NBFU= 553 Berny optimization. local minimum Step number 12 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00285 0.00320 0.00327 0.00379 0.00409 0.00446 0.00701 0.00784 0.01064 0.01619 0.02204 0.02226 0.02238 0.02252 0.02263 0.02274 0.02278 0.02283 0.02316 0.04096 0.04223 0.05074 0.05139 0.05201 0.05321 0.05405 0.05426 0.05500 0.05573 0.05625 0.05641 0.05659 0.05717 0.05741 0.05763 0.06065 0.06776 0.07441 0.10574 0.12884 0.14482 0.15454 0.15625 0.15761 0.15841 0.15925 0.15980 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16015 0.16035 0.16066 0.16203 0.16308 0.16486 0.17036 0.17759 0.21409 0.22003 0.22021 0.23255 0.23669 0.24037 0.26683 0.27411 0.28077 0.28772 0.29197 0.29268 0.29764 0.30147 0.31611 0.32175 0.34057 0.34613 0.34694 0.34695 0.34705 0.34734 0.34751 0.34761 0.34781 0.34790 0.34810 0.34899 0.35043 0.35113 0.35179 0.35307 0.35491 0.35738 0.35751 0.35820 0.36006 0.36344 0.41925 0.43087 0.43917 0.46411 0.47265 0.47865 0.48036 0.49652 0.53538 0.94894 -2.55000231e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.81802 2.31324 2.81055 2.55634 1.90826 2.93996 2.92342 2.91032 2.90535 2.90297 2.90588 2.91921 2.90845 2.05475 2.06617 2.06122 2.06460 2.06742 2.06602 2.06180 2.06571 2.06275 2.06398 2.65116 2.64019 2.05883 2.06415 2.06402 2.06307 2.06416 2.05839 2.62946 2.04845 2.63794 2.04411 2.63531 2.04908 2.62952 2.04910 2.04849 2.19096 2.02808 2.03417 1.87385 1.91065 1.96531 1.89174 1.90521 1.91534 1.85141 1.90310 1.91855 1.97682 1.89933 1.91348 1.96648 1.93885 1.79147 2.00038 1.90801 1.84202 1.90168 1.95660 1.94537 1.89040 1.89056 1.87737 1.93888 1.91476 1.94977 1.88343 1.88843 1.88657 1.91198 1.94339 1.94600 1.88268 1.88419 1.89355 2.18059 2.05215 2.04830 2.08371 2.13922 2.05990 1.90409 1.93800 1.93496 1.89720 1.88690 1.90161 1.93328 1.90699 1.92661 1.88826 1.89985 1.90830 2.11575 2.08806 2.07938 2.11019 2.10150 2.07149 2.09643 2.08937 2.09737 2.10204 2.08525 2.09589 2.08204 2.10025 2.10090 -3.08740 1.06132 -1.03676 0.32497 -1.80950 2.37561 0.09389 -3.11995 2.96387 -0.24997 3.10079 -0.94253 1.12084 1.05073 -2.99259 -0.92922 -1.08490 1.15497 -3.06485 -3.06432 1.12668 -0.97893 -1.00196 -3.09415 1.08343 1.08360 -1.00859 -3.11420 0.96059 3.04152 -1.14991 -1.07822 1.00272 3.09447 3.12578 -1.07647 1.01528 3.12565 -1.07650 1.04109 -1.07822 1.00282 3.12041 0.99267 3.07370 -1.09189 0.89553 -2.27512 2.98238 -0.18826 -1.16790 1.94464 -1.01903 1.07157 -3.09508 -3.07603 -0.98542 1.13112 1.08216 -3.11042 -0.99388 -0.98647 -3.06498 1.11909 1.03413 -1.04438 3.13969 -3.07824 1.12643 -0.97269 -2.43507 0.77333 1.59441 -1.48037 -0.50592 2.70248 3.11910 -0.02271 0.00524 -3.13657 -3.11290 0.03087 0.00002 -3.13940 -0.00620 3.13803 3.13561 -0.00335 -0.00435 -3.14060 3.13511 -0.00114 0.00178 -3.14078 3.14072 -0.00184 0.00342 -3.13720 3.13964 -0.00098 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00015 -0.00013 -0.00012 0.00004 0.00006 0.00007 0.00018 0.00015 -0.00000 -0.00003 0.00002 0.00006 0.00001 0.00004 0.00008 0.00002 0.00003 0.00006 0.00001 0.00007 0.00008 0.00006 0.00005 0.00006 0.00004 0.00005 0.00006 0.00005 0.00007 0.00006 0.00006 0.00009 0.00009 0.00008 0.00009 0.00008 0.00008 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00010 0.00006 0.00010 0.00005 0.00010 -0.00012 -0.00013 -0.00013 -0.00011 -0.00011 -0.00012 -0.00013 -0.00013 -0.00014 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 -0.00005 -0.00003 0.00016 0.00019 0.00010 0.00013 0.00016 0.00019 0.00004 0.00003 -0.00000 -0.00002 -0.00004 -0.00005 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 3.81797 2.31322 2.81057 2.55636 1.90826 2.94001 2.92339 2.91033 2.90535 2.90296 2.90590 2.91922 2.90844 2.05475 2.06617 2.06121 2.06459 2.06741 2.06602 2.06179 2.06571 2.06274 2.06397 2.65115 2.64019 2.05882 2.06415 2.06401 2.06306 2.06416 2.05838 2.62945 2.04845 2.63794 2.04411 2.63531 2.04908 2.62951 2.04910 2.04849 2.19097 2.02806 2.03414 1.87383 1.91064 1.96532 1.89174 1.90521 1.91535 1.85140 1.90312 1.91853 1.97680 1.89937 1.91346 1.96652 1.93885 1.79148 2.00038 1.90798 1.84200 1.90169 1.95660 1.94536 1.89039 1.89056 1.87738 1.93887 1.91476 1.94976 1.88343 1.88845 1.88657 1.91198 1.94339 1.94600 1.88268 1.88419 1.89356 2.18059 2.05217 2.04827 2.08370 2.13922 2.05991 1.90410 1.93798 1.93494 1.89720 1.88692 1.90163 1.93328 1.90699 1.92658 1.88827 1.89986 1.90831 2.11575 2.08805 2.07939 2.11018 2.10150 2.07150 2.09643 2.08938 2.09737 2.10203 2.08526 2.09588 2.08205 2.10025 2.10089 -3.08755 1.06119 -1.03688 0.32500 -1.80944 2.37568 0.09407 -3.11980 2.96386 -0.25000 3.10081 -0.94246 1.12085 1.05076 -2.99251 -0.92920 -1.08488 1.15503 -3.06484 -3.06425 1.12676 -0.97886 -1.00191 -3.09409 1.08348 1.08365 -1.00853 -3.11414 0.96066 3.04158 -1.14985 -1.07812 1.00280 3.09455 3.12587 -1.07639 1.01536 3.12570 -1.07645 1.04115 -1.07817 1.00286 3.12046 0.99272 3.07375 -1.09184 0.89558 -2.27502 2.98244 -0.18816 -1.16785 1.94474 -1.01916 1.07145 -3.09521 -3.07613 -0.98553 1.13100 1.08203 -3.11055 -0.99402 -0.98648 -3.06501 1.11907 1.03411 -1.04441 3.13967 -3.07827 1.12639 -0.97271 -2.43491 0.77352 1.59452 -1.48024 -0.50576 2.70267 3.11914 -0.02269 0.00524 -3.13659 -3.11294 0.03082 0.00003 -3.13940 -0.00620 3.13803 3.13562 -0.00334 -0.00435 -3.14059 3.13512 -0.00113 0.00178 -3.14077 3.14073 -0.00183 0.00342 -3.13721 3.13964 -0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000704 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.781782e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 6 10 5 10 20 6 7 8 9 11 12 13 10 19 21 22 23 24 25 26 27 28 29 14 15 30 31 32 33 34 35 16 36 17 37 18 38 18 39 40 2.0204 1.2241 1.4873 1.3528 1.0098 1.5558 1.547 1.5401 1.5374 1.5362 1.5377 1.5448 1.5391 1.0873 1.0934 1.0907 1.0925 1.094 1.0933 1.0911 1.0931 1.0916 1.0922 1.4029 1.3971 1.0895 1.0923 1.0922 1.0917 1.0923 1.0893 1.3914 1.084 1.3959 1.0817 1.3945 1.0843 1.3915 1.0843 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 10 6 6 6 7 7 8 3 3 3 11 11 12 1 1 1 4 4 10 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 2 2 3 5 5 14 5 5 5 30 30 31 5 5 5 33 33 34 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 20 20 7 8 9 8 9 9 11 12 13 12 13 13 4 10 19 10 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 6 6 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 18 38 38 18 39 39 17 40 40 125.533 116.2003 116.5496 107.3635 109.4723 112.6038 108.3884 109.1607 109.7409 106.078 109.0397 109.9246 113.2636 108.8236 109.6341 112.6708 111.0879 102.6438 114.6134 109.3212 105.5401 108.9584 112.1047 111.4613 108.312 108.3213 107.5655 111.0896 109.7079 111.7134 107.9123 108.1989 108.0923 109.5484 111.3483 111.4978 107.8694 107.9562 108.4924 124.9386 117.5797 117.3589 119.3878 122.5684 118.0237 109.0965 111.039 110.8652 108.7015 108.1115 108.9543 110.7685 109.2624 110.3867 108.1895 108.8535 109.3378 121.2236 119.6369 119.1396 120.9048 120.4073 118.6878 120.1169 119.7123 120.1707 120.4378 119.4758 120.0857 119.2921 120.3353 120.3726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 10 10 10 20 20 20 5 5 20 20 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 12 12 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 1 1 4 4 19 19 5 5 15 15 5 5 14 14 11 11 36 36 11 11 37 37 14 14 38 38 15 15 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 12 13 11 12 13 2 6 2 6 1 10 19 1 10 19 1 10 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 3 2 3 2 3 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 -176.8951 60.8089 -59.4019 18.6192 -103.6768 136.1124 5.3795 -178.7598 169.817 -14.3222 177.6621 -54.0029 64.2196 60.2022 -171.4628 -53.2403 -62.1602 66.1748 -175.6027 -175.5725 64.554 -56.0883 -57.408 -177.2815 62.0762 62.0855 -57.788 -178.4303 55.0376 174.2664 -65.8851 -61.7773 57.4515 177.3001 179.0941 -61.6771 58.1715 179.0867 -61.6788 59.6503 -61.7772 57.4574 178.7864 56.8757 176.1102 -62.5607 51.3099 -130.3546 170.878 -10.7865 -66.9157 111.4197 -58.3863 61.3966 -177.3347 -176.2433 -56.4604 64.8083 62.0033 -178.2138 -56.9452 -56.5205 -175.6103 64.1192 59.2514 -59.8384 179.8911 -176.3704 64.5398 -55.7308 -139.5194 44.3084 91.353 -84.8192 -28.9871 154.8407 178.7111 -1.3014 0.3002 -179.7123 -178.3558 1.7685 0.0012 -179.8745 -0.3554 179.7957 179.657 -0.1919 -0.249 -179.9429 179.6288 -0.0651 0.1021 -179.9534 179.9503 -0.1052 0.1961 -179.7484 179.8881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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4.941778 2.448749 4.291294 0.000000 7.660634 8.193033 6.020147 8.396642 5.437921 8.084888 9.137786 9.537462 7.296491 7.364677 3.902465 6.236706 6.084417 3.398082 3.402906 2.155658 2.153289 1.084017 9.074518 5.570783 9.616019 8.588517 9.984617 10.364213 9.993939 9.308967 7.863065 6.564181 6.889207 7.277374 6.132703 6.215521 5.927654 5.938464 7.156078 4.285555 4.281560 2.486999 2.483155 0.000000 C15H22BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9077,-1.5349,-1.1981;1.0852,2.3422,-.7997;-.2796,.5817,-.2867;2.7156,.201,1.0952;-1.6029,1.2478,-.4178;2.1737,.2844,-.3607;2.9288,1.6504,1.5923;4.0776,-.5179,1.0957;1.7469,-.5212,2.0459;.9191,1.1601,-.5285;-2.6456,.2157,.0375;-1.7937,1.7019,-1.8745;-1.671,2.4727,.5209;-2.4819,-.4296,1.2724;-3.7816,-.0887,-.7167;-3.4166,-1.351,1.7343;-4.7246,-1.008,-.2535;-4.5464,-1.6443,.9711;2.9297,.7328,-1.0008;-.2914,-.4266,-.2322;3.3844,1.6218,2.5858;1.9908,2.2028,1.6612;3.5916,2.208,.9264;4.7801,-.0308,.413;4.5095,-.489,2.0996;3.9824,-1.5632,.7978;2.1825,-.5657,3.0475;.794,.0063,2.1182;1.5523,-1.5445,1.7175;-.9838,2.3781,-2.1461;-1.781,.8485,-2.5562;-2.738,2.2377,-1.9944;-1.4739,2.1801,1.5541;-2.6722,2.907,.4746;-.9388,3.2215,.2214;-1.6124,-.2094,1.8812;-3.9454,.3847,-1.6753;-3.2639,-1.8379,2.6911;-5.5973,-1.2277,-.8583;-5.2772,-2.3609,1.3279; 0.4966378 0.1999396 0.1869014 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= 574 574 574 574 574 MxSgAt= 40 MxSgA2= 40. 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 NBasis= 554 RedAO= T EigKep= 1.22D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 7.74D-07 NBFU= 553 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= 574 574 574 574 574 MxSgAt= 40 MxSgA2= 40. 1 -5.42592689e-01 -5.27199471e-01 6.97541331e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002593396 -0.001322043 -0.010606048 0.000554372 0.011011862 0.010235207 0.000770544 -0.003635994 -0.002034805 0.001378267 -0.000666856 0.000942257 -0.005667580 -0.000051546 0.001954499 0.003150106 0.003715896 0.004135041 0.001741248 0.001234603 0.005451211 0.004841774 -0.001136741 -0.002590124 -0.002279878 -0.005292015 0.000706551 0.002348529 -0.003922708 -0.006161993 0.000233137 0.000543192 -0.000172762 -0.001207767 0.005525003 -0.001089357 0.001544116 0.000340954 0.006361380 0.005386565 -0.001628116 0.002037682 -0.002850482 0.005238357 -0.000911853 0.002048617 -0.004872916 0.000469721 -0.004945151 0.000792365 -0.001721005 -0.002938019 -0.004441906 -0.001104455 -0.002166599 -0.001283515 -0.000803095 0.001456193 -0.000341769 -0.001797904 0.001116831 -0.001388190 0.000436558 -0.002084349 0.000819084 -0.000098672 0.000198571 0.001504135 -0.000515330 0.000278591 0.001735860 -0.000047411 0.000888500 -0.001119574 0.001034148 -0.001509486 -0.000030694 -0.001239984 0.001481614 -0.000839605 0.000656635 -0.000963970 0.000879224 0.000306646 -0.000439201 0.000792295 -0.001662004 0.002382853 0.000230129 0.000430812 0.000038549 -0.000565740 -0.001492561 -0.001056270 -0.000446790 0.000913885 0.000763094 -0.001134051 -0.000284887 -0.001812678 0.000033993 0.000216063 0.001634733 0.001446395 -0.001159125 0.000347928 0.000490940 -0.000005793 -0.000290192 0.000364876 -0.000156735 0.000594726 -0.001504136 0.000235915 -0.001513477 0.000198344 -0.000566711 -0.000860963 -0.001272602 -0.000301598 0.011011862 0.002754689 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3289.24478965580 -3289.24479037929 -0.000000723496 -3289.24479037229 0.000000007004 -3289.24479039313 -0.000000020839 -3289.24479039396 -0.000000000829 -3289.24479039405 -0.000000000099 -3289.24479039410 -0.000000000045 -3289.24479039421 -0.000000000114 -3289.24479039406 0.000000000157 -3289.24479039 9 3.282844430409e+03 -1.141100918227e+04 3.040362512491e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950723 LenY= 11323620673 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30089.100S 2024-09-12T01:59:32.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.091700 -0.268422 0.113199 0.495515 0.043068 0.067167 -0.551954 -0.457486 -0.636110 -0.405780 0.600363 -0.516492 -0.494159 -0.195068 -0.277755 -0.381343 -0.410787 -0.100742 0.225780 0.276543 0.144354 0.162340 0.162697 0.142543 0.143864 0.159750 0.148369 0.143025 0.169161 0.188507 0.155907 0.142414 0.135537 0.144074 0.187296 0.131101 0.128364 0.125301 0.125982 0.125576 -0.00000 -482.82427 -62.47728 -56.29748 -56.29379 -56.29371 -19.09996 -14.34577 -10.28680 -10.24366 -10.23988 -10.20965 -10.19630 -10.18670 -10.18603 -10.18578 -10.18525 -10.18480 -10.16756 -10.16631 -10.16601 -10.16386 -10.16346 -8.68689 -6.51769 -6.50569 -6.50542 -2.62862 -2.62534 -2.62512 -2.61561 -2.61560 -1.05334 -0.94317 -0.87182 -0.85355 -0.80794 -0.78460 -0.76078 -0.74596 -0.70663 -0.69932 -0.69788 -0.68926 -0.64863 -0.61774 -0.60071 -0.57179 -0.56283 -0.53726 -0.50582 -0.48553 -0.48204 -0.46716 -0.45938 -0.45802 -0.45190 -0.44176 -0.43567 -0.43279 -0.42677 -0.41195 -0.40601 -0.39395 -0.39047 -0.38298 -0.38094 -0.37918 -0.37653 -0.37419 -0.36542 -0.35616 -0.34709 -0.34525 -0.34139 -0.33597 -0.29929 -0.28807 -0.27421 -0.26804 -0.26185 -0.25891 -0.03977 -0.02858 -0.02501 -0.00788 0.00216 0.00604 0.01307 0.01807 0.02696 0.02755 0.03220 0.03370 0.03821 0.04416 0.04540 0.04590 0.05410 0.06039 0.06300 0.06471 0.06920 0.07270 0.07700 0.07915 0.08435 0.08803 0.08878 0.09410 0.09870 0.09959 0.10676 0.10777 0.10999 0.11511 0.11737 0.11788 0.12030 0.12995 0.13247 0.13707 0.13891 0.14168 0.14453 0.14981 0.15146 0.15216 0.15749 0.16057 0.16387 0.17044 0.17424 0.17564 0.18239 0.18575 0.18974 0.18997 0.19313 0.19559 0.19636 0.19810 0.19996 0.20448 0.20585 0.21127 0.21354 0.21447 0.22264 0.22283 0.22570 0.22834 0.23107 0.23496 0.23804 0.23907 0.24287 0.24742 0.24915 0.25101 0.25688 0.25960 0.26421 0.26606 0.26737 0.27025 0.27588 0.28508 0.28759 0.29134 0.29293 0.29599 0.30058 0.30192 0.30749 0.31314 0.31824 0.32100 0.32444 0.33025 0.33548 0.33829 0.34626 0.35050 0.35747 0.36697 0.37212 0.37940 0.38714 0.39827 0.40410 0.40782 0.41676 0.42311 0.42565 0.43043 0.44058 0.45285 0.45681 0.47153 0.47611 0.48357 0.49475 0.50580 0.50668 0.51421 0.52204 0.52642 0.53309 0.53702 0.53925 0.54560 0.55559 0.55932 0.56573 0.56750 0.57544 0.58016 0.58612 0.59119 0.60148 0.60305 0.61516 0.61781 0.62371 0.62612 0.63084 0.63640 0.64238 0.64875 0.65614 0.66091 0.66223 0.66942 0.67500 0.67950 0.68104 0.68645 0.69580 0.69750 0.70308 0.70853 0.70957 0.71949 0.72323 0.72510 0.72895 0.73677 0.74329 0.74847 0.76111 0.76411 0.76841 0.77462 0.77952 0.78368 0.78815 0.79992 0.80773 0.81225 0.82064 0.82388 0.82632 0.84051 0.84698 0.85561 0.86414 0.86952 0.87568 0.88289 0.89652 0.90519 0.92555 0.93274 0.94171 0.95078 0.95830 0.96769 0.98455 1.00054 1.01529 1.02101 1.03576 1.04706 1.06330 1.06844 1.07440 1.08992 1.09383 1.10798 1.11072 1.12349 1.13507 1.15604 1.16525 1.18570 1.19922 1.21334 1.22343 1.23388 1.24853 1.26518 1.27949 1.28759 1.29762 1.30124 1.31855 1.33184 1.37099 1.41270 1.44268 1.44297 1.45305 1.46313 1.46873 1.46936 1.48190 1.49577 1.49780 1.50448 1.50877 1.51100 1.52023 1.52299 1.52998 1.53905 1.54439 1.54727 1.55538 1.56193 1.56846 1.57166 1.58531 1.59233 1.59755 1.60422 1.62498 1.63179 1.63512 1.64434 1.65247 1.65718 1.66176 1.66924 1.67508 1.68333 1.69056 1.70778 1.71223 1.72065 1.72399 1.73722 1.74399 1.74445 1.75995 1.76632 1.77318 1.77830 1.79025 1.79690 1.81234 1.81706 1.82829 1.83672 1.84673 1.85204 1.86366 1.87570 1.90351 1.91870 1.93195 1.93959 1.94523 1.95041 1.95879 1.96159 1.97001 1.97729 1.99127 1.99825 2.00253 2.02426 2.03085 2.04318 2.05456 2.06039 2.08082 2.08279 2.09447 2.11113 2.11755 2.13465 2.14272 2.15124 2.16958 2.18158 2.20578 2.22163 2.24020 2.24530 2.25379 2.26322 2.27689 2.29357 2.33669 2.34234 2.36099 2.38470 2.38966 2.39773 2.40971 2.42607 2.43353 2.44146 2.45554 2.45923 2.47374 2.49034 2.49483 2.51695 2.52634 2.52685 2.53547 2.53877 2.54266 2.54667 2.55325 2.56203 2.57712 2.57847 2.59641 2.60208 2.61774 2.62730 2.64070 2.65723 2.66754 2.67801 2.68220 2.68576 2.70312 2.70356 2.71505 2.72370 2.74013 2.74611 2.75331 2.75835 2.76173 2.77829 2.79111 2.80542 2.80980 2.81344 2.82918 2.83261 2.85454 2.86577 2.86989 2.89815 2.90895 2.91214 2.93130 2.93664 2.94383 2.96567 2.98504 2.99779 3.02152 3.03535 3.07995 3.08384 3.09756 3.11099 3.13618 3.15765 3.19082 3.20620 3.21190 3.23913 3.24221 3.27708 3.30572 3.36693 3.37376 3.38374 3.41516 3.49301 3.53708 3.53896 3.58938 3.62817 3.65321 3.67018 3.76830 3.78561 3.79153 3.79897 3.81222 3.81609 3.83311 3.83866 3.84945 3.86550 3.88195 3.91520 3.98790 4.03395 4.03706 4.09125 4.15831 4.16678 4.21198 4.22241 4.23491 4.27025 4.27525 4.29357 4.36158 4.38438 4.41432 4.56834 4.82627 4.85128 4.96576 5.14569 5.30152 5.80511 6.85783 7.63135 7.66219 7.75497 23.60533 23.76334 23.77121 23.79370 23.91200 23.95667 23.96335 23.97240 23.98032 23.98684 23.98782 24.00502 24.07778 24.09353 24.19044 35.62847 48.10540 50.03890 289.82707 289.85867 289.967671020 .93849 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.112857 -0.262639 0.115890 0.475954 0.023320 0.120751 -0.552312 -0.454921 -0.620683 -0.452131 0.620227 -0.502572 -0.487076 -0.210992 -0.285009 -0.375208 -0.415388 -0.101731 0.223297 0.271215 0.144818 0.164693 0.161265 0.142528 0.144252 0.159284 0.148475 0.146202 0.168702 0.188995 0.156024 0.143245 0.135620 0.143734 0.188773 0.135164 0.129620 0.126840 0.127446 0.127186 -0.00000 -5.35483323e-01 -4.49619084e-01 6.99448729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3611 -1.1428 1.7778 2.5138 -115.8366 -132.1356 -122.3352 1.2801 6.0715 -1.0049 7.5992 -8.6998 1.1006 1.2801 6.0715 -1.0049 54.2377 -60.0339 -33.8606 3.0648 -26.0651 -19.7530 17.9029 -18.0562 -3.9795 11.3436 -5451.8558 -1605.3789 -1230.8598 71.5601 12.9043 -125.3306 69.1056 -54.1884 38.3269 -1179.9487 -1121.3117 -463.2431 -28.2843 -32.7171 -12.0628 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -3289.2447904 2.654E-9 3.198E-6 7.7917726,-2.0694095,-5.722363,-1.7292296,1.6311597,-2.1289981 C01 [X(C15H22Br1N1O1)] -0.318638 -0.9280017 0.124141 0.000000231 0.000002211 0.000001928 0.000000205 -0.000009899 -0.000005609 0.000006932 -0.000006377 0.000002293 0.000004245 -0.000001050 0.000008356 -0.000009036 -0.000005936 -0.000002038 -0.000010117 0.000003219 -0.000006399 -0.000003135 0.000000194 -0.000005387 0.000001822 0.000001168 -0.000004716 -0.000002758 -0.000004380 -0.000000005 0.000007559 0.000013943 0.000002377 -0.000000677 0.000005891 -0.000001321 -0.000003774 0.000008186 0.000001287 0.000004541 -0.000002873 0.000004945 -0.000001271 -0.000002355 -0.000000054 0.000001360 0.000000874 -0.000001218 0.000001042 0.000000917 -0.000000630 -0.000000333 -0.000000467 -0.000000588 0.000001155 0.000002952 -0.000000390 0.000000372 0.000000208 0.000001779 0.000000377 0.000000163 0.000000201 0.000000405 -0.000000244 0.000001477 0.000001792 -0.000001746 0.000000147 0.000000048 -0.000001754 0.000000158 -0.000000672 -0.000001261 0.000002375 0.000000150 -0.000000385 -0.000000364 0.000000161 0.000000241 0.000002803 -0.000000705 0.000000153 -0.000000165 0.000001140 0.000000267 -0.000000715 0.000001711 0.000000945 0.000001821 -0.000002181 -0.000002595 -0.000000445 0.000001748 -0.000000197 0.000001073 0.000000804 -0.000002732 -0.000000062 -0.000001962 0.000001621 -0.000000349 0.000001136 0.000000521 0.000000540 -0.000001692 0.000000245 -0.000001847 0.000000532 0.000000207 0.000000005 0.000000249 0.000000463 0.000000916 -0.000000766 -0.000000105 -0.000000799 -0.000000058 -0.000000417 -0.000000640 -0.000000580 0.000000183 -0.000000741 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4115,.471,-2.1774;.8447,2.2405,1.346;-.3558,.5075,.4626;2.9018,-.1248,.3424;-1.6413,.7034,1.1845;1.9593,.9393,-.2899;3.2895,.3812,1.752;4.1846,-.241,-.5019;2.2355,-1.5048,.4673;.7343,1.3015,.5685;-2.5317,-.4875,.7986;-2.2387,2.0629,.7852;-1.3988,.6708,2.7098;-2.0303,-1.7916,.9255;-3.8465,-.3302,.353;-2.8126,-2.8988,.6123;-4.6362,-1.439,.0438;-4.1238,-2.7265,.1696;2.506,1.8694,-.4245;-.3778,-.1265,-.323;4.0154,-.3092,2.1901;2.4278,.4407,2.4181;3.7426,1.3745,1.7095;4.6688,.7331,-.6183;4.8923,-.9113,-.0068;3.9786,-.6402,-1.4962;2.9443,-2.2153,.9007;1.36,-1.4659,1.118;1.9263,-1.8895,-.507;-1.5263,2.8505,1.0285;-2.4489,2.0994,-.2861;-3.1621,2.2586,1.3347;-.9154,-.2624,3.005;-2.3578,.7371,3.2286;-.7671,1.5053,3.0114;-1.0151,-1.944,1.2735;-4.2715,.658,.2392;-2.3991,-3.8958,.7163;-5.6534,-1.2901,-.3011;-4.7366,-3.5866,-.0747; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization CONF4 gas EM64L-G16RevC.01 114 C1[X(C15H22BrNO)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4115,.471,-2.1774;.8447,2.2405,1.346;-.3558,.5075,.4626;2.9018,-.1248,.3424;-1.6413,.7034,1.1845;1.9593,.9393,-.2899;3.2895,.3812,1.752;4.1846,-.241,-.5019;2.2355,-1.5048,.4673;.7343,1.3015,.5685;-2.5317,-.4875,.7986;-2.2387,2.0629,.7852;-1.3988,.6708,2.7098;-2.0303,-1.7916,.9255;-3.8465,-.3302,.353;-2.8126,-2.8988,.6123;-4.6362,-1.439,.0438;-4.1238,-2.7265,.1696;2.506,1.8694,-.4245;-.3778,-.1265,-.323;4.0154,-.3092,2.1901;2.4278,.4407,2.4181;3.7426,1.3745,1.7095;4.6688,.7331,-.6183;4.8923,-.9113,-.0068;3.9786,-.6402,-1.4962;2.9442,-2.2153,.9007;1.36,-1.4659,1.118;1.9263,-1.8895,-.507;-1.5263,2.8505,1.0285;-2.4489,2.0994,-.2861;-3.1621,2.2586,1.3347;-.9154,-.2624,3.005;-2.3578,.7371,3.2286;-.7671,1.5053,3.0114;-1.0151,-1.944,1.2735;-4.2715,.658,.2392;-2.3991,-3.8958,.7163;-5.6534,-1.2901,-.3011;-4.7366,-3.5866,-.0747; Optimization CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 6 10 5 10 20 6 7 8 9 11 12 13 10 19 21 22 23 24 25 26 27 28 29 14 15 30 31 32 33 34 35 16 36 17 37 18 38 18 39 40 2.0204 1.2241 1.4873 1.3528 1.0098 1.5558 1.547 1.5401 1.5374 1.5362 1.5377 1.5448 1.5391 1.0873 1.0934 1.0907 1.0925 1.094 1.0933 1.0911 1.0931 1.0916 1.0922 1.4029 1.3971 1.0895 1.0923 1.0922 1.0917 1.0923 1.0893 1.3914 1.084 1.3959 1.0817 1.3945 1.0843 1.3915 1.0843 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 10 6 6 6 7 7 8 3 3 3 11 11 12 1 1 1 4 4 10 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 2 2 3 5 5 14 5 5 5 30 30 31 5 5 5 33 33 34 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 20 20 7 8 9 8 9 9 11 12 13 12 13 13 4 10 19 10 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 6 6 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 18 38 38 18 39 39 17 40 40 125.533 116.2003 116.5496 107.3635 109.4723 112.6038 108.3884 109.1607 109.7409 106.078 109.0397 109.9246 113.2636 108.8236 109.6341 112.6708 111.0879 102.6438 114.6134 109.3212 105.5401 108.9584 112.1047 111.4613 108.312 108.3213 107.5655 111.0896 109.7079 111.7134 107.9123 108.1989 108.0923 109.5484 111.3483 111.4978 107.8694 107.9562 108.4924 124.9386 117.5797 117.3589 119.3878 122.5684 118.0237 109.0965 111.039 110.8652 108.7015 108.1115 108.9543 110.7685 109.2624 110.3867 108.1895 108.8535 109.3378 121.2236 119.6369 119.1396 120.9048 120.4073 118.6878 120.1169 119.7123 120.1707 120.4378 119.4758 120.0857 119.2921 120.3353 120.3726 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 10 10 10 20 20 20 5 5 20 20 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 12 12 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 1 1 4 4 19 19 5 5 15 15 5 5 14 14 11 11 36 36 11 11 37 37 14 14 38 38 15 15 39 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 12 13 11 12 13 2 6 2 6 1 10 19 1 10 19 1 10 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 3 2 3 2 3 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 40 -176.8951 60.8089 -59.4019 18.6192 -103.6768 136.1124 5.3795 -178.7598 169.817 -14.3222 177.6621 -54.0029 64.2196 60.2022 -171.4628 -53.2403 -62.1602 66.1748 -175.6027 -175.5725 64.554 -56.0883 -57.408 -177.2815 62.0762 62.0855 -57.788 -178.4303 55.0376 174.2664 -65.8851 -61.7773 57.4515 177.3001 179.0941 -61.6771 58.1715 179.0867 -61.6788 59.6503 -61.7772 57.4574 178.7864 56.8757 176.1102 -62.5607 51.3099 -130.3546 170.878 -10.7865 -66.9157 111.4197 -58.3863 61.3966 -177.3347 -176.2433 -56.4604 64.8083 62.0033 -178.2138 -56.9452 -56.5205 -175.6103 64.1192 59.2514 -59.8384 179.8911 -176.3704 64.5398 -55.7308 -139.5194 44.3084 91.353 -84.8192 -28.9871 154.8407 178.7111 -1.3014 0.3002 -179.7123 -178.3558 1.7685 0.0012 -179.8745 -0.3554 179.7957 179.657 -0.1919 -0.249 -179.9429 179.6288 -0.0651 0.1021 -179.9534 179.9503 -0.1052 0.1961 -179.7484 179.8881 -0.0564 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00155 0.00247 0.00273 0.00319 0.00371 0.00395 0.00514 0.00690 0.00834 0.01167 0.01588 0.01722 0.01778 0.01937 0.02259 0.02364 0.02456 0.02639 0.02802 0.02873 0.03732 0.04305 0.04506 0.04526 0.04554 0.04568 0.04597 0.04643 0.04689 0.04710 0.04737 0.04852 0.04928 0.04957 0.05256 0.05481 0.06222 0.06967 0.07415 0.08952 0.11045 0.11720 0.11932 0.11968 0.12020 0.12149 0.12195 0.12312 0.12509 0.12594 0.12826 0.13077 0.13715 0.14010 0.14306 0.14520 0.14587 0.14914 0.15105 0.15119 0.15679 0.15881 0.17982 0.18218 0.18285 0.18972 0.19119 0.19408 0.19438 0.19590 0.20157 0.23381 0.24940 0.25638 0.26413 0.26964 0.27368 0.27394 0.27543 0.29780 0.30578 0.31732 0.33049 0.33240 0.33298 0.33380 0.33435 0.33492 0.33627 0.33635 0.33801 0.33915 0.33982 0.34181 0.34420 0.34457 0.34630 0.34678 0.34844 0.35392 0.35518 0.35613 0.35714 0.36313 0.36992 0.39677 0.41058 0.42304 0.45978 0.46429 0.46530 0.48054 0.50348 0.78874 Angle between quadratic step and forces= 77.69 degrees. 1 2 0.00029780 0.00000005 0.00000003 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.81802 2.31324 2.81055 2.55634 1.90826 2.93996 2.92342 2.91032 2.90535 2.90297 2.90588 2.91921 2.90845 2.05475 2.06617 2.06122 2.06460 2.06742 2.06602 2.06180 2.06571 2.06275 2.06398 2.65116 2.64019 2.05883 2.06415 2.06402 2.06307 2.06416 2.05839 2.62946 2.04845 2.63794 2.04411 2.63531 2.04908 2.62952 2.04910 2.04849 2.19096 2.02808 2.03417 1.87385 1.91065 1.96531 1.89174 1.90521 1.91534 1.85141 1.90310 1.91855 1.97682 1.89933 1.91348 1.96648 1.93885 1.79147 2.00038 1.90801 1.84202 1.90168 1.95660 1.94537 1.89040 1.89056 1.87737 1.93888 1.91476 1.94977 1.88343 1.88843 1.88657 1.91198 1.94339 1.94600 1.88268 1.88419 1.89355 2.18059 2.05215 2.04830 2.08371 2.13922 2.05990 1.90409 1.93800 1.93496 1.89720 1.88690 1.90161 1.93328 1.90699 1.92661 1.88826 1.89985 1.90830 2.11575 2.08806 2.07938 2.11019 2.10150 2.07149 2.09643 2.08937 2.09737 2.10204 2.08525 2.09589 2.08204 2.10025 2.10090 -3.08740 1.06132 -1.03676 0.32497 -1.80950 2.37561 0.09389 -3.11995 2.96387 -0.24997 3.10079 -0.94253 1.12084 1.05073 -2.99259 -0.92922 -1.08490 1.15497 -3.06485 -3.06432 1.12668 -0.97893 -1.00196 -3.09415 1.08343 1.08360 -1.00859 -3.11420 0.96059 3.04152 -1.14991 -1.07822 1.00272 3.09447 3.12578 -1.07647 1.01528 3.12565 -1.07650 1.04109 -1.07822 1.00282 3.12041 0.99267 3.07370 -1.09189 0.89553 -2.27512 2.98238 -0.18826 -1.16790 1.94464 -1.01903 1.07157 -3.09508 -3.07603 -0.98542 1.13112 1.08216 -3.11042 -0.99388 -0.98647 -3.06498 1.11909 1.03413 -1.04438 3.13969 -3.07824 1.12643 -0.97269 -2.43507 0.77333 1.59441 -1.48037 -0.50592 2.70248 3.11910 -0.02271 0.00524 -3.13657 -3.11290 0.03087 0.00002 -3.13940 -0.00620 3.13803 3.13561 -0.00335 -0.00435 -3.14060 3.13511 -0.00114 0.00178 -3.14078 3.14072 -0.00184 0.00342 -3.13720 3.13964 -0.00098 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00004 0.00002 0.00000 0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00007 -0.00002 0.00003 -0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00023 -0.00021 -0.00018 0.00001 0.00003 0.00006 0.00023 0.00020 -0.00001 -0.00005 0.00012 0.00015 0.00010 0.00013 0.00015 0.00011 0.00013 0.00015 0.00011 0.00012 0.00014 0.00012 0.00009 0.00011 0.00009 0.00010 0.00012 0.00010 0.00015 0.00014 0.00013 0.00017 0.00016 0.00016 0.00016 0.00015 0.00015 0.00011 0.00010 0.00011 0.00011 0.00010 0.00011 0.00012 0.00012 0.00013 0.00020 0.00029 0.00022 0.00030 0.00022 0.00031 -0.00016 -0.00017 -0.00018 -0.00014 -0.00015 -0.00016 -0.00020 -0.00020 -0.00021 -0.00006 -0.00009 -0.00006 -0.00007 -0.00010 -0.00007 -0.00006 -0.00009 -0.00006 0.00021 0.00024 0.00017 0.00020 0.00022 0.00025 0.00008 0.00006 -0.00000 -0.00002 -0.00008 -0.00010 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00002 0.00004 0.00002 0.00000 0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00007 -0.00002 0.00003 -0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00023 -0.00021 -0.00018 0.00001 0.00003 0.00006 0.00023 0.00020 -0.00001 -0.00005 0.00012 0.00015 0.00010 0.00013 0.00015 0.00011 0.00013 0.00015 0.00011 0.00012 0.00014 0.00012 0.00009 0.00011 0.00009 0.00010 0.00012 0.00010 0.00015 0.00014 0.00013 0.00017 0.00016 0.00016 0.00016 0.00015 0.00015 0.00011 0.00010 0.00011 0.00011 0.00010 0.00011 0.00012 0.00012 0.00013 0.00020 0.00029 0.00022 0.00030 0.00022 0.00031 -0.00016 -0.00017 -0.00018 -0.00014 -0.00015 -0.00016 -0.00020 -0.00020 -0.00021 -0.00006 -0.00009 -0.00006 -0.00007 -0.00010 -0.00007 -0.00006 -0.00009 -0.00006 0.00021 0.00024 0.00017 0.00020 0.00022 0.00025 0.00008 0.00006 -0.00000 -0.00002 -0.00008 -0.00010 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 3.81797 2.31322 2.81059 2.55636 1.90826 2.94000 2.92339 2.91032 2.90535 2.90295 2.90590 2.91921 2.90843 2.05475 2.06617 2.06122 2.06459 2.06741 2.06602 2.06179 2.06571 2.06274 2.06397 2.65116 2.64019 2.05882 2.06415 2.06401 2.06305 2.06416 2.05838 2.62945 2.04845 2.63794 2.04411 2.63531 2.04908 2.62951 2.04910 2.04850 2.19097 2.02804 2.03415 1.87383 1.91063 1.96533 1.89175 1.90522 1.91534 1.85138 1.90313 1.91851 1.97681 1.89940 1.91345 1.96650 1.93885 1.79149 2.00038 1.90799 1.84200 1.90170 1.95660 1.94537 1.89038 1.89056 1.87738 1.93887 1.91477 1.94976 1.88342 1.88845 1.88656 1.91197 1.94339 1.94600 1.88268 1.88419 1.89356 2.18059 2.05218 2.04827 2.08369 2.13924 2.05990 1.90410 1.93799 1.93493 1.89719 1.88693 1.90163 1.93330 1.90700 1.92657 1.88827 1.89986 1.90829 2.11575 2.08805 2.07938 2.11018 2.10150 2.07149 2.09643 2.08938 2.09737 2.10203 2.08526 2.09588 2.08205 2.10024 2.10089 -3.08763 1.06110 -1.03694 0.32498 -1.80947 2.37567 0.09412 -3.11975 2.96385 -0.25002 3.10091 -0.94238 1.12095 1.05085 -2.99244 -0.92911 -1.08477 1.15512 -3.06474 -3.06420 1.12682 -0.97880 -1.00187 -3.09404 1.08353 1.08369 -1.00847 -3.11409 0.96074 3.04166 -1.14978 -1.07804 1.00288 3.09463 3.12594 -1.07632 1.01543 3.12576 -1.07639 1.04121 -1.07811 1.00292 3.12052 0.99279 3.07382 -1.09176 0.89573 -2.27483 2.98260 -0.18796 -1.16768 1.94495 -1.01919 1.07140 -3.09525 -3.07616 -0.98557 1.13096 1.08197 -3.11062 -0.99409 -0.98653 -3.06507 1.11903 1.03406 -1.04448 3.13962 -3.07831 1.12634 -0.97275 -2.43487 0.77356 1.59458 -1.48017 -0.50570 2.70273 3.11918 -0.02265 0.00524 -3.13659 -3.11298 0.03077 0.00002 -3.13941 -0.00620 3.13803 3.13563 -0.00333 -0.00435 -3.14059 3.13513 -0.00112 0.00178 -3.14078 3.14072 -0.00184 0.00342 -3.13720 3.13964 -0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001562 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.955294e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 6 10 5 10 20 6 7 8 9 11 12 13 10 19 21 22 23 24 25 26 27 28 29 14 15 30 31 32 33 34 35 16 36 17 37 18 38 18 39 40 2.0204 1.2241 1.4873 1.3528 1.0098 1.5558 1.547 1.5401 1.5374 1.5362 1.5377 1.5448 1.5391 1.0873 1.0934 1.0907 1.0925 1.094 1.0933 1.0911 1.0931 1.0916 1.0922 1.4029 1.3971 1.0895 1.0923 1.0922 1.0917 1.0923 1.0893 1.3914 1.084 1.3959 1.0817 1.3945 1.0843 1.3915 1.0843 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 10 6 6 6 7 7 8 3 3 3 11 11 12 1 1 1 4 4 10 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 2 2 3 5 5 14 5 5 5 30 30 31 5 5 5 33 33 34 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 20 20 7 8 9 8 9 9 11 12 13 12 13 13 4 10 19 10 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 6 6 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 18 38 38 18 39 39 17 40 40 125.533 116.2003 116.5496 107.3635 109.4723 112.6038 108.3884 109.1607 109.7409 106.078 109.0397 109.9246 113.2636 108.8236 109.6341 112.6708 111.0879 102.6438 114.6134 109.3212 105.5401 108.9584 112.1047 111.4613 108.312 108.3213 107.5655 111.0896 109.7079 111.7134 107.9123 108.1989 108.0923 109.5484 111.3483 111.4978 107.8694 107.9562 108.4924 124.9386 117.5797 117.3589 119.3878 122.5684 118.0237 109.0965 111.039 110.8652 108.7015 108.1115 108.9543 110.7685 109.2624 110.3867 108.1895 108.8535 109.3378 121.2236 119.6369 119.1396 120.9048 120.4073 118.6878 120.1169 119.7123 120.1707 120.4378 119.4758 120.0857 119.2921 120.3353 120.3726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 10 10 10 20 20 20 5 5 20 20 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 12 12 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 1 1 4 4 19 19 5 5 15 15 5 5 14 14 11 11 36 36 11 11 37 37 14 14 38 38 15 15 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 12 13 11 12 13 2 6 2 6 1 10 19 1 10 19 1 10 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 3 2 3 2 3 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 -176.8951 60.8089 -59.4019 18.6192 -103.6768 136.1124 5.3795 -178.7598 169.817 -14.3222 177.6621 -54.0029 64.2196 60.2022 -171.4628 -53.2403 -62.1602 66.1748 -175.6027 -175.5725 64.554 -56.0883 -57.408 -177.2815 62.0762 62.0855 -57.788 -178.4303 55.0376 174.2664 -65.8851 -61.7773 57.4515 177.3001 179.0941 -61.6771 58.1715 179.0867 -61.6788 59.6503 -61.7772 57.4574 178.7864 56.8757 176.1102 -62.5607 51.3099 -130.3546 170.878 -10.7865 -66.9157 111.4197 -58.3863 61.3966 -177.3347 -176.2433 -56.4604 64.8083 62.0033 -178.2138 -56.9452 -56.5205 -175.6103 64.1192 59.2514 -59.8384 179.8911 -176.3704 64.5398 -55.7308 -139.5194 44.3084 91.353 -84.8192 -28.9871 154.8407 178.7111 -1.3014 0.3002 -179.7123 -178.3558 1.7685 0.0012 -179.8745 -0.3554 179.7957 179.657 -0.1919 -0.249 -179.9429 179.6288 -0.0651 0.1021 -179.9534 179.9503 -0.1052 0.1961 -179.7484 179.8881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 574 A 554 A 554 882 574 81 81 1798.6082627178 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508137442 0.000000 3.983334 0.000000 3.177183 2.285845 0.000000 2.987556 3.291446 3.320546 0.000000 4.547089 2.927317 1.487281 4.694109 0.000000 2.020409 2.368915 2.472316 1.555760 3.897912 0.000000 4.356034 3.098207 3.868646 1.547007 4.973787 2.500027 0.000000 3.317218 4.552698 4.701602 1.540075 6.138090 2.527770 2.503641 0.000000 3.402470 4.090696 3.280844 1.537443 4.518861 2.573479 2.513613 2.516957 0.000000 2.947623 1.224113 1.352755 2.604555 2.525965 1.539084 2.962565 3.928035 3.184214 0.000000 5.032319 4.375141 2.416065 5.464653 1.536185 4.836262 5.962366 6.845435 4.885805 3.730946 0.000000 4.963380 3.139023 2.463490 5.604170 1.537728 4.476770 5.858639 6.944234 5.731310 3.076546 2.567189 0.000000 5.641142 3.058987 2.482791 4.973198 1.544777 4.510772 4.793912 6.505401 4.792761 3.087540 2.505508 2.519386 0.000000 5.156884 4.969951 2.881636 5.238657 2.538352 4.985130 5.805523 6.562475 4.299937 4.163830 1.402931 3.862664 3.105744 0.000000 5.889947 5.440780 3.591475 6.751413 2.573424 5.977622 7.306535 8.076899 6.195446 4.867467 1.397128 2.915254 3.542228 2.400419 0.000000 6.081219 6.350382 4.202514 6.357855 3.830831 6.189981 7.020909 7.567413 5.239098 5.497734 2.434790 4.997794 4.374987 1.391448 2.780996 0.000000 6.719859 6.728664 4.720800 7.657511 3.854906 7.019107 8.309484 8.918434 6.885073 6.052064 2.429816 4.308227 4.694589 2.773545 1.395936 2.404119 0.000000 6.809678 7.123298 4.974149 7.493804 4.353954 7.117066 8.192573 8.698088 6.482422 6.323342 2.818451 5.183730 5.041793 2.414162 2.419281 1.394547 1.391480 0.000000 2.495207 2.456100 3.291187 2.173029 4.598780 1.087326 2.750662 2.697670 3.500543 2.108969 5.694698 4.900300 5.148633 5.983626 6.767354 7.217966 7.885171 8.088858 0.000000 2.645232 3.143753 1.009809 3.346401 2.134925 2.568832 4.244100 4.567256 3.058335 2.017624 2.455151 3.079740 3.297918 2.657467 3.539845 3.806423 4.471157 4.586399 3.508613 0.000000 5.144259 4.155317 4.770517 2.165117 5.833894 3.454880 1.093370 2.698116 2.750484 3.998680 6.695662 6.834748 5.526668 6.351874 8.073651 7.471052 8.985112 8.727594 3.723033 5.064447 0.000000 4.706664 2.625884 3.402482 2.202929 4.260124 2.793110 1.090748 3.475221 2.761793 2.651472 5.299164 5.203322 3.844651 5.204373 6.650258 6.471115 7.685757 7.616441 3.182518 3.963213 1.770478 0.000000 4.621491 3.046270 4.370681 2.196278 5.450869 2.714232 1.092537 2.774036 3.479119 3.218240 6.607792 6.091285 5.284846 6.630556 7.895547 7.901592 8.994090 9.003802 2.515629 4.833365 1.772033 1.761437 0.000000 3.620632 4.555660 5.144443 2.186612 6.562596 2.737053 2.764892 1.094030 3.479544 4.148704 7.439353 7.172920 6.920666 7.323575 8.636164 8.406914 9.578016 9.481463 2.450765 5.127724 3.066009 3.785143 2.586107 0.000000 4.328728 5.305397 5.456726 2.168577 6.834812 3.479538 2.707976 1.093292 2.763260 4.745198 7.479605 7.766878 7.032905 7.040376 8.765500 7.981214 9.543257 9.198697 3.688012 5.337574 2.440896 3.712414 3.080980 1.768597 0.000000 2.878955 5.118338 4.892909 2.192155 6.369769 2.833215 3.474003 1.091058 2.764212 4.307956 6.904556 7.152998 6.951627 6.580033 8.046552 7.461055 8.787704 8.530848 3.100796 4.540675 3.701253 4.346814 3.793531 1.770001 1.768210 0.000000 4.363444 4.945753 4.300613 2.164104 5.443004 3.512619 2.754191 2.720892 1.093129 4.166778 5.742966 6.721523 5.519482 4.992611 7.068769 5.804472 7.668117 7.124085 4.316609 4.110480 2.538269 3.102139 3.765317 3.738211 2.513758 3.048879 0.000000 3.822758 3.749010 2.695802 2.185656 3.703755 2.850598 2.745323 3.478863 1.091560 2.889967 4.025466 5.051086 3.835415 3.411302 5.383508 4.440661 6.091682 5.706128 3.849309 2.624895 3.088427 2.542768 3.754232 4.335703 3.748375 3.791119 1.765986 0.000000 2.937185 4.654116 3.448692 2.188012 4.723545 2.837284 3.481057 2.795986 1.092210 3.572158 4.852199 5.885428 5.287664 4.209056 6.041175 4.972779 6.600931 6.145011 3.804301 2.906981 3.759780 3.773301 4.343449 3.796297 3.163013 2.598322 1.767485 1.772206 0.000000 4.956906 2.468777 2.679624 5.378828 2.155875 4.188170 5.460164 6.671861 5.782321 2.778740 3.493690 1.089488 2.755758 4.670523 3.994539 5.906160 5.388934 6.211909 4.396997 3.465360 6.484121 4.834681 5.513986 6.750886 7.511484 6.990192 6.757574 5.193297 6.061876 0.000000 4.596920 3.678505 2.734237 5.828560 2.182599 4.558302 6.327327 7.037509 5.958313 3.391086 2.806338 1.092301 3.481193 4.096740 2.874867 5.091360 4.172950 5.128624 4.962147 3.040696 7.329348 5.817783 6.545383 7.255193 7.939501 7.090965 7.007915 5.402801 5.924737 1.772923 0.000000 6.037267 4.006839 3.420864 6.590582 2.180363 5.532499 6.732107 7.974577 6.636973 4.084675 2.868051 1.092230 2.742379 4.225198 2.852037 5.219480 4.184694 5.209021 5.947570 4.023612 7.670763 5.977076 6.971087 8.213600 8.759064 8.210093 7.582274 5.862388 6.818367 1.766295 1.777954 0.000000 5.728034 3.480711 2.714742 4.656119 2.185001 4.534824 4.434583 6.189390 4.232271 3.332285 2.744360 3.476517 1.091727 2.811709 3.953388 4.034267 4.898744 4.940164 5.292745 3.373982 4.997878 3.466404 5.104357 6.730730 6.574366 6.659937 4.810289 3.191675 4.801793 3.737748 4.331473 3.767356 0.000000 6.595687 4.007545 3.422159 6.061011 2.166285 5.572940 5.847962 7.594411 5.809416 4.117682 2.726645 2.782466 1.092309 3.435913 3.409439 4.502417 4.479878 4.946998 6.187403 4.156957 6.541427 4.862793 6.318862 8.010667 8.108591 8.023062 6.499783 4.809326 6.261545 3.162020 3.770557 2.558967 1.769043 0.000000 5.721921 2.431510 2.767911 4.820953 2.178330 4.318848 4.393816 6.317569 4.954696 2.874645 3.461457 2.726329 1.089251 4.100747 4.463082 5.416307 5.696117 6.103420 4.759398 3.732731 5.180628 3.419493 4.695647 6.581777 6.854116 6.887885 5.663209 4.115535 5.581988 2.513646 3.749032 3.019054 1.773947 1.779769 0.000000 4.861026 4.579801 2.664956 4.417940 2.721929 4.427689 4.915767 5.752253 3.377773 3.753765 2.155760 4.217967 3.007896 1.083994 3.386565 2.140114 3.857460 3.390431 5.461133 2.501697 5.368214 4.341685 5.816992 6.561401 6.132145 5.857284 3.986068 2.427674 3.438721 4.827969 4.564855 4.719681 2.415747 3.579597 3.870352 0.000000 6.178315 5.468552 3.924965 7.216609 2.795270 6.259537 7.715803 8.535920 6.860811 5.057688 2.156819 2.530649 3.788933 3.390335 1.081695 3.862422 2.137379 3.388442 6.916834 4.011563 8.568150 7.048104 8.179257 8.981584 9.300463 8.529955 7.794866 6.082465 6.742312 3.600842 2.382361 2.234514 4.445276 3.550335 4.547988 4.294721 0.000000 6.477890 6.969472 4.860882 6.516103 4.684653 6.586792 7.192053 7.627985 5.221007 6.070580 3.411893 5.961256 5.082176 2.146518 3.865278 1.084328 3.390100 2.154175 7.655041 4.401516 7.495399 6.708233 8.153666 8.553523 7.911724 7.494597 5.604437 4.494052 4.922451 6.809710 6.078657 6.232265 4.543262 5.270397 6.091230 2.456735 4.946743 0.000000 7.518998 7.576501 5.646154 8.658134 4.719910 7.932419 9.326490 9.895771 7.929163 6.948001 3.405638 4.907388 5.568773 3.857839 2.148031 3.390034 1.084336 2.150520 8.750637 5.402465 10.032575 8.700311 9.971267 10.523349 10.556633 9.727575 8.730392 7.157645 7.606132 5.995386 4.664537 4.634165 5.868122 5.237223 6.531660 4.941778 2.448749 4.291294 0.000000 7.660634 8.193033 6.020147 8.396642 5.437921 8.084888 9.137786 9.537462 7.296491 7.364677 3.902465 6.236706 6.084417 3.398082 3.402906 2.155658 2.153289 1.084017 9.074518 5.570783 9.616019 8.588517 9.984617 10.364213 9.993939 9.308967 7.863065 6.564181 6.889207 7.277374 6.132703 6.215521 5.927654 5.938464 7.156078 4.285555 4.281560 2.486999 2.483155 0.000000 C15H22BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9077,-1.5349,-1.1981;1.0852,2.3422,-.7997;-.2796,.5817,-.2867;2.7156,.201,1.0952;-1.6029,1.2478,-.4178;2.1737,.2844,-.3607;2.9288,1.6504,1.5923;4.0776,-.5179,1.0957;1.7469,-.5212,2.0459;.9191,1.1601,-.5285;-2.6456,.2157,.0375;-1.7937,1.7019,-1.8745;-1.671,2.4727,.5209;-2.4819,-.4296,1.2724;-3.7816,-.0887,-.7167;-3.4166,-1.351,1.7343;-4.7246,-1.008,-.2535;-4.5464,-1.6443,.9711;2.9297,.7328,-1.0008;-.2914,-.4266,-.2322;3.3844,1.6218,2.5858;1.9908,2.2028,1.6612;3.5916,2.208,.9264;4.7801,-.0308,.413;4.5095,-.489,2.0996;3.9824,-1.5632,.7978;2.1825,-.5657,3.0475;.794,.0063,2.1182;1.5523,-1.5445,1.7175;-.9838,2.3781,-2.1461;-1.781,.8485,-2.5562;-2.738,2.2377,-1.9944;-1.4739,2.1801,1.5541;-2.6722,2.907,.4746;-.9388,3.2215,.2214;-1.6124,-.2094,1.8812;-3.9454,.3847,-1.6753;-3.2639,-1.8379,2.6911;-5.5973,-1.2277,-.8583;-5.2772,-2.3609,1.3279; 0.4966378 0.1999396 0.1869014 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 NBasis= 554 RedAO= T EigKep= 1.22D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 7.74D-07 NBFU= 553 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= 574 574 574 574 574 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -3289.24479039414 -3289.24479039 1 3.282844430284e+03 -1.141100918354e+04 3.040362513892e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950723 LenY= 11323620673 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12362 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T 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= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.13% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.82D-14 1.00D-09 XBig12= 1.85D+02 5.32D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.82D-14 1.00D-09 XBig12= 3.90D+01 1.11D+00. 120 vectors produced by pass 2 Test12= 3.82D-14 1.00D-09 XBig12= 3.74D-01 8.11D-02. 120 vectors produced by pass 3 Test12= 3.82D-14 1.00D-09 XBig12= 2.57D-03 6.20D-03. 120 vectors produced by pass 4 Test12= 3.82D-14 1.00D-09 XBig12= 5.82D-06 2.09D-04. 95 vectors produced by pass 5 Test12= 3.82D-14 1.00D-09 XBig12= 7.44D-09 5.14D-06. 23 vectors produced by pass 6 Test12= 3.82D-14 1.00D-09 XBig12= 9.82D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 3.82D-14 1.00D-09 XBig12= 1.49D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 721 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.171 18.820 196.755 9.009 -7.385 187.625 308.444 35.249 317.652 14.504 -15.351 297.119 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28079S 2024-09-12T03:05:05.000 -482.82427 -62.47728 -56.29748 -56.29379 -56.29371 -19.09996 -14.34577 -10.28680 -10.24366 -10.23988 -10.20965 -10.19630 -10.18670 -10.18603 -10.18578 -10.18525 -10.18480 -10.16756 -10.16631 -10.16601 -10.16386 -10.16346 -8.68689 -6.51769 -6.50569 -6.50542 -2.62862 -2.62534 -2.62512 -2.61561 -2.61560 -1.05334 -0.94317 -0.87182 -0.85355 -0.80794 -0.78460 -0.76078 -0.74596 -0.70663 -0.69932 -0.69788 -0.68926 -0.64863 -0.61774 -0.60071 -0.57179 -0.56283 -0.53726 -0.50582 -0.48553 -0.48204 -0.46716 -0.45938 -0.45802 -0.45190 -0.44176 -0.43567 -0.43279 -0.42677 -0.41195 -0.40601 -0.39395 -0.39047 -0.38298 -0.38094 -0.37918 -0.37653 -0.37419 -0.36542 -0.35616 -0.34709 -0.34525 -0.34139 -0.33597 -0.29929 -0.28807 -0.27421 -0.26804 -0.26185 -0.25891 -0.03977 -0.02858 -0.02501 -0.00788 0.00216 0.00604 0.01307 0.01807 0.02696 0.02755 0.03220 0.03370 0.03821 0.04416 0.04540 0.04590 0.05410 0.06039 0.06300 0.06471 0.06920 0.07270 0.07700 0.07915 0.08435 0.08803 0.08878 0.09410 0.09870 0.09959 0.10676 0.10777 0.10999 0.11511 0.11737 0.11788 0.12030 0.12995 0.13247 0.13707 0.13891 0.14168 0.14453 0.14981 0.15146 0.15216 0.15749 0.16057 0.16387 0.17044 0.17424 0.17564 0.18239 0.18575 0.18974 0.18997 0.19313 0.19559 0.19636 0.19810 0.19996 0.20448 0.20585 0.21127 0.21354 0.21447 0.22264 0.22283 0.22570 0.22834 0.23107 0.23496 0.23804 0.23907 0.24287 0.24742 0.24915 0.25101 0.25688 0.25960 0.26421 0.26606 0.26737 0.27025 0.27588 0.28508 0.28759 0.29134 0.29293 0.29599 0.30058 0.30192 0.30749 0.31314 0.31824 0.32100 0.32444 0.33025 0.33548 0.33829 0.34626 0.35050 0.35747 0.36697 0.37212 0.37940 0.38714 0.39827 0.40410 0.40782 0.41676 0.42311 0.42565 0.43043 0.44058 0.45285 0.45681 0.47153 0.47611 0.48357 0.49475 0.50580 0.50668 0.51421 0.52204 0.52642 0.53309 0.53702 0.53925 0.54560 0.55559 0.55932 0.56573 0.56750 0.57544 0.58016 0.58612 0.59119 0.60148 0.60305 0.61516 0.61781 0.62371 0.62612 0.63084 0.63640 0.64238 0.64875 0.65614 0.66091 0.66223 0.66942 0.67500 0.67950 0.68104 0.68645 0.69580 0.69750 0.70308 0.70853 0.70957 0.71949 0.72323 0.72510 0.72895 0.73677 0.74329 0.74847 0.76111 0.76411 0.76841 0.77462 0.77952 0.78368 0.78815 0.79992 0.80773 0.81225 0.82064 0.82388 0.82632 0.84051 0.84698 0.85561 0.86414 0.86952 0.87568 0.88289 0.89652 0.90519 0.92555 0.93274 0.94171 0.95078 0.95830 0.96769 0.98455 1.00054 1.01529 1.02101 1.03576 1.04706 1.06330 1.06844 1.07440 1.08992 1.09383 1.10798 1.11072 1.12349 1.13507 1.15604 1.16525 1.18570 1.19922 1.21334 1.22343 1.23388 1.24853 1.26518 1.27949 1.28759 1.29762 1.30124 1.31855 1.33184 1.37099 1.41270 1.44268 1.44297 1.45305 1.46313 1.46873 1.46936 1.48190 1.49577 1.49780 1.50448 1.50877 1.51100 1.52023 1.52299 1.52998 1.53905 1.54439 1.54727 1.55538 1.56193 1.56846 1.57166 1.58531 1.59233 1.59755 1.60422 1.62498 1.63179 1.63512 1.64434 1.65247 1.65718 1.66176 1.66924 1.67508 1.68333 1.69056 1.70778 1.71223 1.72065 1.72399 1.73722 1.74399 1.74445 1.75995 1.76632 1.77318 1.77830 1.79025 1.79690 1.81234 1.81706 1.82829 1.83672 1.84673 1.85204 1.86366 1.87570 1.90351 1.91870 1.93195 1.93959 1.94523 1.95041 1.95879 1.96159 1.97001 1.97729 1.99127 1.99825 2.00253 2.02426 2.03085 2.04318 2.05456 2.06039 2.08082 2.08279 2.09447 2.11113 2.11755 2.13465 2.14272 2.15124 2.16958 2.18158 2.20578 2.22163 2.24020 2.24530 2.25379 2.26322 2.27689 2.29357 2.33669 2.34234 2.36099 2.38470 2.38966 2.39773 2.40971 2.42607 2.43353 2.44146 2.45554 2.45923 2.47374 2.49034 2.49483 2.51695 2.52634 2.52685 2.53547 2.53877 2.54266 2.54667 2.55325 2.56203 2.57712 2.57847 2.59641 2.60208 2.61774 2.62730 2.64070 2.65723 2.66754 2.67801 2.68220 2.68576 2.70312 2.70356 2.71505 2.72370 2.74013 2.74611 2.75331 2.75835 2.76173 2.77829 2.79111 2.80542 2.80980 2.81344 2.82918 2.83261 2.85454 2.86577 2.86989 2.89815 2.90895 2.91214 2.93130 2.93664 2.94383 2.96567 2.98504 2.99779 3.02152 3.03535 3.07995 3.08384 3.09756 3.11099 3.13618 3.15765 3.19082 3.20620 3.21190 3.23913 3.24221 3.27708 3.30572 3.36693 3.37376 3.38374 3.41516 3.49301 3.53708 3.53896 3.58938 3.62817 3.65321 3.67018 3.76830 3.78561 3.79153 3.79897 3.81222 3.81609 3.83311 3.83866 3.84945 3.86550 3.88195 3.91520 3.98790 4.03395 4.03706 4.09125 4.15831 4.16678 4.21198 4.22241 4.23491 4.27025 4.27525 4.29357 4.36158 4.38438 4.41432 4.56834 4.82627 4.85128 4.96576 5.14569 5.30152 5.80511 6.85783 7.63135 7.66219 7.75497 23.60533 23.76334 23.77121 23.79370 23.91200 23.95667 23.96335 23.97240 23.98032 23.98684 23.98782 24.00502 24.07778 24.09353 24.19044 35.62847 48.10540 50.03890 289.82707 289.85867 289.967671020 .93849 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.112857 -0.262639 0.115889 0.475954 0.023320 0.120751 -0.552312 -0.454921 -0.620683 -0.452131 0.620227 -0.502572 -0.487076 -0.210992 -0.285009 -0.375208 -0.415388 -0.101731 0.223297 0.271215 0.144818 0.164693 0.161265 0.142528 0.144252 0.159284 0.148475 0.146202 0.168702 0.188995 0.156024 0.143245 0.135620 0.143734 0.188773 0.135164 0.129620 0.126840 0.127446 0.127186 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O N C C C C C C C C C C C C C C C -0.112857 -0.262639 0.387105 0.475954 0.023320 0.344048 -0.081536 -0.008857 -0.157303 -0.452131 0.620227 -0.014308 -0.018949 -0.075828 -0.155389 -0.248369 -0.287942 0.025455 0.00000 -5.35482915e-01 -4.49618943e-01 6.99449072e-01 2.33170687e+02 1.88199102e+01 1.96755341e+02 9.00893746e+00 -7.38533479e+00 1.87625224e+02 -2.0692 -1.1519 -0.0060 -0.0043 0.0042 3.4895 20.8717 37.0545 49.7151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8535 37.0531 49.7149 52.4335 69.0156 109.8089 136.2343 166.9298 191.4185 209.2097 231.1110 246.3267 259.0580 266.3331 281.2344 297.6787 308.3841 326.2637 334.0532 337.8137 350.7235 368.2403 399.3654 413.9774 429.6864 432.2718 479.8623 500.7012 548.8125 558.5939 568.3046 635.5024 664.5457 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12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 311.08848 3633.91866 9026.43129 9656.11230 0.99915 0.02694 0.03117 -0.0222 0.98941 -0.14342 -0.03471 0.1426 0.98917 asymmetric 1 0.02383 0.00960 0.00897 0.49664 0.19994 0.18690 900104.8 30.00 53.31 71.53 75.44 99.30 157.99 196.01 240.17 275.41 301.01 332.52 354.41 372.73 383.19 404.63 428.29 443.70 469.42 480.63 486.04 504.61 529.82 574.60 595.62 618.22 621.94 690.41 720.40 789.62 803.69 817.66 914.35 956.13 1000.03 1030.39 1060.91 1113.38 1125.66 1161.21 1229.30 1236.67 1292.00 1341.64 1356.89 1364.93 1366.36 1410.12 1425.58 1429.71 1447.73 1451.76 1463.37 1494.79 1514.11 1516.19 1527.40 1594.86 1631.49 1702.75 1706.30 1716.75 1735.16 1758.29 1761.67 1780.61 1804.08 1821.48 1871.61 1910.84 1919.98 1958.13 2020.51 2028.14 2032.02 2050.25 2078.31 2121.57 2134.30 2136.69 2141.15 2149.47 2163.42 2170.94 2173.78 2177.42 2193.67 2197.56 2200.05 2223.12 2332.95 2365.80 2480.22 4351.87 4359.69 4368.14 4369.60 4377.46 4440.65 4452.39 4458.24 4466.16 4472.68 4472.96 4476.36 4482.67 4504.77 4506.25 4512.88 4546.08 4558.02 4573.16 4586.87 4607.77 5172.54 0.342832 0.362123 0.363068 0.294449 -3288.901959 -3288.882667 -3288.881723 -3288.950342 227.236 74.536 144.420 0.000 0.000 0.000 0.889 2.981 43.101 0.889 2.981 34.115 225.458 68.574 67.205 1 0.593 1.986 6.551 2 0.594 1.982 5.411 3 0.595 1.978 4.829 4 0.596 1.977 4.723 5 0.598 1.969 4.181 6 0.606 1.941 3.272 7 0.614 1.917 2.856 8 0.624 1.883 2.470 9 0.634 1.852 2.214 10 0.642 1.827 2.051 11 0.653 1.793 1.870 12 0.661 1.769 1.757 13 0.668 1.747 1.668 14 0.672 1.735 1.620 15 0.681 1.708 1.526 16 0.691 1.678 1.430 17 0.698 1.658 1.371 18 0.710 1.623 1.279 19 0.716 1.607 1.240 20 0.718 1.600 1.222 21 0.728 1.574 1.163 22 0.741 1.538 1.087 23 0.765 1.471 0.965 24 0.778 1.440 0.913 25 0.791 1.406 0.860 26 0.793 1.400 0.851 27 0.836 1.295 0.710 28 0.856 1.248 0.656 29 0.904 1.142 0.547 30 0.914 1.121 0.527 31 0.924 1.100 0.508 0.179716e+23 22.254586 51.243077 0.130802e+08 7.116614 16.386608 0.100000e+01 0.000000 0.000000 0.215665e+09 8.333780 19.189237 0.637078e+07 6.804192 15.667232 Optimization CONF4 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3611 -1.1428 1.7778 2.5138 -115.8366 -132.1356 -122.3352 1.2801 6.0715 -1.0049 7.5992 -8.6998 1.1006 1.2801 6.0715 -1.0049 54.2377 -60.0339 -33.8606 3.0648 -26.0651 -19.7530 17.9029 -18.0562 -3.9795 11.3436 -5451.8560 -1605.3789 -1230.8598 71.5601 12.9043 -125.3306 69.1056 -54.1885 38.3269 -1179.9487 -1121.3117 -463.2431 -28.2843 -32.7171 -12.0628 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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) 0 1-A -3289.2447904 2.478E-9 3.196E-6 0.3428318 0.3621235 -3288.8826669 -3288.8817227 -3288.9503415 7.7917698,-2.0694071,-5.7223627,-1.729229,1.6311585,-2.1289995 C01 [X(C15H22Br1N1O1)] -0.3186375 -0.9280017 0.1241413 -0.2282206 -0.0103574 -0.0931725 0.0009914 -0.1240232 -0.0693879 -0.0061389 -0.0276466 -0.6361656 -0.7670093 -0.0348709 0.2167135 -0.2816613 -0.9109369 -0.3543338 -0.1137039 -0.4650144 -0.6830925 -1.2954287 -0.3615486 0.1448652 -0.5281532 -0.7461364 -0.0471593 0.209141 -0.0013155 -0.3925011 0.1460915 0.0096751 -0.0087101 -0.1056273 0.125716 -0.1009908 0.0264237 0.0065817 -0.0844848 0.7875581 0.09801 -0.1499454 0.0637117 0.4315826 0.0065459 -0.3264382 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4115,.471,-2.1774;.8447,2.2405,1.346;-.3558,.5075,.4626;2.9018,-.1248,.3424;-1.6413,.7034,1.1845;1.9593,.9393,-.2899;3.2895,.3812,1.752;4.1846,-.241,-.5019;2.2355,-1.5048,.4673;.7343,1.3015,.5685;-2.5317,-.4875,.7986;-2.2387,2.0629,.7852;-1.3988,.6708,2.7098;-2.0303,-1.7916,.9255;-3.8465,-.3302,.353;-2.8126,-2.8988,.6123;-4.6362,-1.439,.0438;-4.1238,-2.7265,.1696;2.506,1.8694,-.4245;-.3778,-.1265,-.323;4.0154,-.3092,2.1901;2.4278,.4407,2.4181;3.7426,1.3745,1.7095;4.6688,.7331,-.6183;4.8923,-.9113,-.0068;3.9786,-.6402,-1.4962;2.9443,-2.2153,.9007;1.36,-1.4659,1.118;1.9263,-1.8895,-.507;-1.5263,2.8505,1.0285;-2.4489,2.0994,-.2861;-3.1621,2.2586,1.3347;-.9154,-.2624,3.005;-2.3578,.7371,3.2286;-.7671,1.5053,3.0114;-1.0151,-1.944,1.2735;-4.2715,.658,.2392;-2.3991,-3.8958,.7163;-5.6534,-1.2901,-.3011;-4.7366,-3.5866,-.0747; Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H22BrNO)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4115,.471,-2.1774;.8447,2.2405,1.346;-.3558,.5075,.4626;2.9018,-.1248,.3424;-1.6413,.7034,1.1845;1.9593,.9393,-.2899;3.2895,.3812,1.752;4.1846,-.241,-.5019;2.2355,-1.5048,.4673;.7343,1.3015,.5685;-2.5317,-.4875,.7986;-2.2387,2.0629,.7852;-1.3988,.6708,2.7098;-2.0303,-1.7916,.9255;-3.8465,-.3302,.353;-2.8126,-2.8988,.6123;-4.6362,-1.439,.0438;-4.1238,-2.7265,.1696;2.506,1.8694,-.4245;-.3778,-.1265,-.323;4.0154,-.3092,2.1901;2.4278,.4407,2.4181;3.7426,1.3745,1.7095;4.6688,.7331,-.6183;4.8923,-.9113,-.0068;3.9786,-.6402,-1.4962;2.9442,-2.2153,.9007;1.36,-1.4659,1.118;1.9263,-1.8895,-.507;-1.5263,2.8505,1.0285;-2.4489,2.0994,-.2861;-3.1621,2.2586,1.3347;-.9154,-.2624,3.005;-2.3578,.7371,3.2286;-.7671,1.5053,3.0114;-1.0151,-1.944,1.2735;-4.2715,.658,.2392;-2.3991,-3.8958,.7163;-5.6534,-1.2901,-.3011;-4.7366,-3.5866,-.0747; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 574 A 554 A 554 882 574 81 81 1798.6082627178 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508137442 0.000000 3.983334 0.000000 3.177183 2.285845 0.000000 2.987556 3.291446 3.320546 0.000000 4.547089 2.927317 1.487281 4.694109 0.000000 2.020409 2.368915 2.472316 1.555760 3.897912 0.000000 4.356034 3.098207 3.868646 1.547007 4.973787 2.500027 0.000000 3.317218 4.552698 4.701602 1.540075 6.138090 2.527770 2.503641 0.000000 3.402470 4.090696 3.280844 1.537443 4.518861 2.573479 2.513613 2.516957 0.000000 2.947623 1.224113 1.352755 2.604555 2.525965 1.539084 2.962565 3.928035 3.184214 0.000000 5.032319 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5.696117 6.103420 4.759398 3.732731 5.180628 3.419493 4.695647 6.581777 6.854116 6.887885 5.663209 4.115535 5.581988 2.513646 3.749032 3.019054 1.773947 1.779769 0.000000 4.861026 4.579801 2.664956 4.417940 2.721929 4.427689 4.915767 5.752253 3.377773 3.753765 2.155760 4.217967 3.007896 1.083994 3.386565 2.140114 3.857460 3.390431 5.461133 2.501697 5.368214 4.341685 5.816992 6.561401 6.132145 5.857284 3.986068 2.427674 3.438721 4.827969 4.564855 4.719681 2.415747 3.579597 3.870352 0.000000 6.178315 5.468552 3.924965 7.216609 2.795270 6.259537 7.715803 8.535920 6.860811 5.057688 2.156819 2.530649 3.788933 3.390335 1.081695 3.862422 2.137379 3.388442 6.916834 4.011563 8.568150 7.048104 8.179257 8.981584 9.300463 8.529955 7.794866 6.082465 6.742312 3.600842 2.382361 2.234514 4.445276 3.550335 4.547988 4.294721 0.000000 6.477890 6.969472 4.860882 6.516103 4.684653 6.586792 7.192053 7.627985 5.221007 6.070580 3.411893 5.961256 5.082176 2.146518 3.865278 1.084328 3.390100 2.154175 7.655041 4.401516 7.495399 6.708233 8.153666 8.553523 7.911724 7.494597 5.604437 4.494052 4.922451 6.809710 6.078657 6.232265 4.543262 5.270397 6.091230 2.456735 4.946743 0.000000 7.518998 7.576501 5.646154 8.658134 4.719910 7.932419 9.326490 9.895771 7.929163 6.948001 3.405638 4.907388 5.568773 3.857839 2.148031 3.390034 1.084336 2.150520 8.750637 5.402465 10.032575 8.700311 9.971267 10.523349 10.556633 9.727575 8.730392 7.157645 7.606132 5.995386 4.664537 4.634165 5.868122 5.237223 6.531660 4.941778 2.448749 4.291294 0.000000 7.660634 8.193033 6.020147 8.396642 5.437921 8.084888 9.137786 9.537462 7.296491 7.364677 3.902465 6.236706 6.084417 3.398082 3.402906 2.155658 2.153289 1.084017 9.074518 5.570783 9.616019 8.588517 9.984617 10.364213 9.993939 9.308967 7.863065 6.564181 6.889207 7.277374 6.132703 6.215521 5.927654 5.938464 7.156078 4.285555 4.281560 2.486999 2.483155 0.000000 C15H22BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9077,-1.5349,-1.1981;1.0852,2.3422,-.7997;-.2796,.5817,-.2867;2.7156,.201,1.0952;-1.6029,1.2478,-.4178;2.1737,.2844,-.3607;2.9288,1.6504,1.5923;4.0776,-.5179,1.0957;1.7469,-.5212,2.0459;.9191,1.1601,-.5285;-2.6456,.2157,.0375;-1.7937,1.7019,-1.8745;-1.671,2.4727,.5209;-2.4819,-.4296,1.2724;-3.7816,-.0887,-.7167;-3.4166,-1.351,1.7343;-4.7246,-1.008,-.2535;-4.5464,-1.6443,.9711;2.9297,.7328,-1.0008;-.2914,-.4266,-.2322;3.3844,1.6218,2.5858;1.9908,2.2028,1.6612;3.5916,2.208,.9264;4.7801,-.0308,.413;4.5095,-.489,2.0996;3.9824,-1.5632,.7978;2.1825,-.5657,3.0475;.794,.0063,2.1182;1.5523,-1.5445,1.7175;-.9838,2.3781,-2.1461;-1.781,.8485,-2.5562;-2.738,2.2377,-1.9944;-1.4739,2.1801,1.5541;-2.6722,2.907,.4746;-.9388,3.2215,.2214;-1.6124,-.2094,1.8812;-3.9454,.3847,-1.6753;-3.2639,-1.8379,2.6911;-5.5973,-1.2277,-.8583;-5.2772,-2.3609,1.3279; 0.4966378 0.1999396 0.1869014 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 NBasis= 554 RedAO= T EigKep= 1.22D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 7.74D-07 NBFU= 553 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= 574 574 574 574 574 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -3289.24479039401 -3289.24479039 1 3.282844429946e+03 -1.141100918105e+04 3.040362511740e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950723 LenY= 11323620673 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT201.500S 2024-09-12T03:05:31.000 -482.82427 -62.47728 -56.29748 -56.29379 -56.29371 -19.09996 -14.34577 -10.28680 -10.24366 -10.23988 -10.20965 -10.19630 -10.18670 -10.18603 -10.18578 -10.18525 -10.18480 -10.16756 -10.16631 -10.16601 -10.16386 -10.16346 -8.68689 -6.51769 -6.50569 -6.50542 -2.62862 -2.62534 -2.62512 -2.61561 -2.61560 -1.05334 -0.94317 -0.87182 -0.85355 -0.80794 -0.78460 -0.76078 -0.74596 -0.70663 -0.69932 -0.69788 -0.68926 -0.64863 -0.61774 -0.60071 -0.57179 -0.56283 -0.53726 -0.50582 -0.48553 -0.48204 -0.46716 -0.45938 -0.45802 -0.45190 -0.44176 -0.43567 -0.43279 -0.42677 -0.41195 -0.40601 -0.39395 -0.39047 -0.38298 -0.38094 -0.37918 -0.37653 -0.37419 -0.36542 -0.35616 -0.34709 -0.34525 -0.34139 -0.33597 -0.29929 -0.28807 -0.27421 -0.26804 -0.26185 -0.25891 -0.03977 -0.02858 -0.02501 -0.00788 0.00216 0.00604 0.01307 0.01807 0.02696 0.02755 0.03220 0.03370 0.03821 0.04416 0.04540 0.04590 0.05410 0.06039 0.06300 0.06471 0.06920 0.07270 0.07700 0.07915 0.08435 0.08803 0.08878 0.09410 0.09870 0.09959 0.10676 0.10777 0.10999 0.11511 0.11737 0.11788 0.12030 0.12995 0.13247 0.13707 0.13891 0.14168 0.14453 0.14981 0.15146 0.15216 0.15749 0.16057 0.16387 0.17044 0.17424 0.17564 0.18239 0.18575 0.18974 0.18997 0.19313 0.19559 0.19636 0.19810 0.19996 0.20448 0.20585 0.21127 0.21354 0.21447 0.22264 0.22283 0.22570 0.22834 0.23107 0.23496 0.23804 0.23907 0.24287 0.24742 0.24915 0.25101 0.25688 0.25960 0.26421 0.26606 0.26737 0.27025 0.27588 0.28508 0.28759 0.29134 0.29293 0.29599 0.30058 0.30192 0.30749 0.31314 0.31824 0.32100 0.32444 0.33025 0.33548 0.33829 0.34626 0.35050 0.35747 0.36697 0.37212 0.37940 0.38714 0.39827 0.40410 0.40782 0.41676 0.42311 0.42565 0.43043 0.44058 0.45285 0.45681 0.47153 0.47611 0.48357 0.49475 0.50580 0.50668 0.51421 0.52204 0.52642 0.53309 0.53702 0.53925 0.54560 0.55559 0.55932 0.56573 0.56750 0.57544 0.58016 0.58612 0.59119 0.60148 0.60305 0.61516 0.61781 0.62371 0.62612 0.63084 0.63640 0.64238 0.64875 0.65614 0.66090 0.66223 0.66942 0.67500 0.67950 0.68104 0.68645 0.69580 0.69750 0.70308 0.70853 0.70957 0.71949 0.72323 0.72510 0.72895 0.73677 0.74329 0.74847 0.76111 0.76411 0.76841 0.77462 0.77952 0.78368 0.78815 0.79992 0.80773 0.81225 0.82064 0.82388 0.82632 0.84051 0.84698 0.85561 0.86414 0.86952 0.87568 0.88289 0.89652 0.90519 0.92555 0.93274 0.94171 0.95078 0.95830 0.96769 0.98455 1.00054 1.01529 1.02101 1.03576 1.04706 1.06330 1.06844 1.07440 1.08992 1.09383 1.10798 1.11072 1.12349 1.13507 1.15604 1.16525 1.18570 1.19922 1.21334 1.22343 1.23388 1.24853 1.26518 1.27949 1.28759 1.29762 1.30124 1.31855 1.33184 1.37099 1.41270 1.44268 1.44297 1.45305 1.46313 1.46873 1.46936 1.48190 1.49577 1.49780 1.50448 1.50877 1.51100 1.52023 1.52299 1.52998 1.53905 1.54439 1.54727 1.55538 1.56193 1.56846 1.57166 1.58531 1.59233 1.59755 1.60422 1.62498 1.63179 1.63512 1.64434 1.65247 1.65718 1.66176 1.66924 1.67508 1.68333 1.69056 1.70778 1.71223 1.72065 1.72399 1.73722 1.74399 1.74445 1.75995 1.76632 1.77318 1.77830 1.79025 1.79690 1.81234 1.81706 1.82829 1.83672 1.84673 1.85204 1.86366 1.87570 1.90351 1.91870 1.93195 1.93959 1.94523 1.95041 1.95879 1.96159 1.97001 1.97729 1.99127 1.99825 2.00253 2.02426 2.03085 2.04318 2.05456 2.06039 2.08082 2.08279 2.09447 2.11113 2.11755 2.13465 2.14272 2.15124 2.16958 2.18158 2.20578 2.22163 2.24020 2.24530 2.25379 2.26322 2.27689 2.29357 2.33669 2.34234 2.36099 2.38470 2.38966 2.39773 2.40971 2.42607 2.43353 2.44146 2.45554 2.45923 2.47374 2.49034 2.49483 2.51695 2.52634 2.52685 2.53547 2.53877 2.54266 2.54667 2.55325 2.56203 2.57712 2.57847 2.59641 2.60208 2.61774 2.62730 2.64070 2.65723 2.66754 2.67801 2.68220 2.68576 2.70312 2.70356 2.71505 2.72370 2.74013 2.74611 2.75331 2.75835 2.76173 2.77829 2.79111 2.80542 2.80980 2.81344 2.82918 2.83261 2.85454 2.86577 2.86989 2.89815 2.90895 2.91214 2.93130 2.93664 2.94383 2.96567 2.98504 2.99779 3.02152 3.03535 3.07995 3.08384 3.09756 3.11099 3.13618 3.15765 3.19082 3.20620 3.21190 3.23913 3.24221 3.27708 3.30572 3.36693 3.37376 3.38374 3.41516 3.49301 3.53708 3.53896 3.58938 3.62817 3.65321 3.67018 3.76830 3.78561 3.79153 3.79897 3.81222 3.81609 3.83311 3.83866 3.84945 3.86550 3.88195 3.91520 3.98790 4.03395 4.03706 4.09125 4.15831 4.16678 4.21198 4.22241 4.23491 4.27025 4.27525 4.29357 4.36158 4.38438 4.41432 4.56834 4.82627 4.85128 4.96576 5.14569 5.30152 5.80511 6.85783 7.63135 7.66219 7.75497 23.60533 23.76334 23.77121 23.79370 23.91200 23.95667 23.96335 23.97240 23.98032 23.98684 23.98782 24.00502 24.07778 24.09353 24.19044 35.62847 48.10540 50.03890 289.82707 289.85867 289.967671020 .93849 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.112857 -0.262639 0.115889 0.475954 0.023319 0.120751 -0.552312 -0.454921 -0.620683 -0.452131 0.620227 -0.502572 -0.487076 -0.210992 -0.285009 -0.375208 -0.415388 -0.101731 0.223297 0.271215 0.144818 0.164693 0.161265 0.142528 0.144252 0.159284 0.148475 0.146202 0.168702 0.188995 0.156024 0.143245 0.135620 0.143734 0.188773 0.135164 0.129620 0.126840 0.127446 0.127186 -0.00000 -1.3611 -1.1428 1.7778 2.5138 -115.8366 -132.1356 -122.3352 1.2801 6.0715 -1.0049 7.5992 -8.6998 1.1006 1.2801 6.0715 -1.0049 54.2377 -60.0339 -33.8606 3.0648 -26.0651 -19.7530 17.9029 -18.0562 -3.9795 11.3436 -5451.8556 -1605.3788 -1230.8597 71.5601 12.9044 -125.3306 69.1056 -54.1884 38.3269 -1179.9486 -1121.3117 -463.2431 -28.2843 -32.7171 -12.0628 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3289.2447904 RMSD=6.522e-09 Dipole=-0.3186384,-0.9280012,0.1241409 Quadrupole=7.7917757,-2.0694119,-5.7223639,-1.7292294,1.6311597,-2.1289964 PG=C01 [X(C15H22Br1N1O1)] 0 1.4115411941 0.4709825562 -2.1774011696 0 0.8447182527 2.2405349169 1.3459983781 0 -0.3557775405 0.5074586376 0.4626269779 0 2.9017989004 -0.1248240163 0.3424480415 0 -1.6412968223 0.7033876653 1.1844706187 0 1.9593096557 0.9392527206 -0.2898831163 0 3.2894892729 0.3811976751 1.7520115055 0 4.1845579435 -0.240983094 -0.501866003 0 2.235529749 -1.5047643146 0.4672666635 0 0.7342736109 1.3015138898 0.568506489 0 -2.5316955111 -0.4874719064 0.7985830353 0 -2.2386846141 2.0629050317 0.7851613218 0 -1.3988413593 0.6708174916 2.7097548303 0 -2.0302889229 -1.7915790321 0.9255121547 0 -3.8464814605 -0.3301912615 0.3529738393 0 -2.8126129431 -2.8988144805 0.6122598743 0 -4.6361904359 -1.4389661365 0.0437564046 0 -4.1237527452 -2.7265214079 0.1695542094 0 2.506008743 1.8694478035 -0.4245481021 0 -0.3777611283 -0.1265322939 -0.3230483112 0 4.0153545097 -0.3092224386 2.190074013 0 2.4278183966 0.440650963 2.418134831 0 3.7425634955 1.3744533236 1.7095324475 0 4.6687584062 0.7331285498 -0.6183024442 0 4.8923322125 -0.9112737324 -0.0068367639 0 3.9785799907 -0.6401529827 -1.4961714678 0 2.9442502053 -2.2152618084 0.9006720504 0 1.359972362 -1.4658893245 1.1179514745 0 1.9262735828 -1.8895166397 -0.5070274915 0 -1.5263410453 2.8505350167 1.0284519658 0 -2.4488713219 2.0994434299 -0.2861034852 0 -3.1620637767 2.2585951134 1.3347448335 0 -0.9154078369 -0.2624361598 3.0050475911 0 -2.3577943031 0.7371023012 3.2285559802 0 -0.7670927398 1.5052886799 3.0114474669 0 -1.0150611541 -1.9440255095 1.2735279077 0 -4.2714842569 0.6579822922 0.2391730896 0 -2.3991113157 -3.8957936915 0.716255942 0 -5.6534002244 -1.2900516507 -0.3010519812 0 -4.7366127742 -3.5866456072 -0.0747425893 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H22BrNO)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4115,.471,-2.1774;.8447,2.2405,1.346;-.3558,.5075,.4626;2.9018,-.1248,.3424;-1.6413,.7034,1.1845;1.9593,.9393,-.2899;3.2895,.3812,1.752;4.1846,-.241,-.5019;2.2355,-1.5048,.4673;.7343,1.3015,.5685;-2.5317,-.4875,.7986;-2.2387,2.0629,.7852;-1.3988,.6708,2.7098;-2.0303,-1.7916,.9255;-3.8465,-.3302,.353;-2.8126,-2.8988,.6123;-4.6362,-1.439,.0438;-4.1238,-2.7265,.1696;2.506,1.8694,-.4245;-.3778,-.1265,-.323;4.0154,-.3092,2.1901;2.4278,.4407,2.4181;3.7426,1.3745,1.7095;4.6688,.7331,-.6183;4.8923,-.9113,-.0068;3.9786,-.6402,-1.4962;2.9442,-2.2153,.9007;1.36,-1.4659,1.118;1.9263,-1.8895,-.507;-1.5263,2.8505,1.0285;-2.4489,2.0994,-.2861;-3.1621,2.2586,1.3347;-.9154,-.2624,3.005;-2.3578,.7371,3.2286;-.7671,1.5053,3.0114;-1.0151,-1.944,1.2735;-4.2715,.658,.2392;-2.3991,-3.8958,.7163;-5.6534,-1.2901,-.3011;-4.7366,-3.5866,-.0747; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 574 A 554 A 554 882 574 81 81 1798.6082627178 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508137442 0.000000 3.983334 0.000000 3.177183 2.285845 0.000000 2.987556 3.291446 3.320546 0.000000 4.547089 2.927317 1.487281 4.694109 0.000000 2.020409 2.368915 2.472316 1.555760 3.897912 0.000000 4.356034 3.098207 3.868646 1.547007 4.973787 2.500027 0.000000 3.317218 4.552698 4.701602 1.540075 6.138090 2.527770 2.503641 0.000000 3.402470 4.090696 3.280844 1.537443 4.518861 2.573479 2.513613 2.516957 0.000000 2.947623 1.224113 1.352755 2.604555 2.525965 1.539084 2.962565 3.928035 3.184214 0.000000 5.032319 4.375141 2.416065 5.464653 1.536185 4.836262 5.962366 6.845435 4.885805 3.730946 0.000000 4.963380 3.139023 2.463490 5.604170 1.537728 4.476770 5.858639 6.944234 5.731310 3.076546 2.567189 0.000000 5.641142 3.058987 2.482791 4.973198 1.544777 4.510772 4.793912 6.505401 4.792761 3.087540 2.505508 2.519386 0.000000 5.156884 4.969951 2.881636 5.238657 2.538352 4.985130 5.805523 6.562475 4.299937 4.163830 1.402931 3.862664 3.105744 0.000000 5.889947 5.440780 3.591475 6.751413 2.573424 5.977622 7.306535 8.076899 6.195446 4.867467 1.397128 2.915254 3.542228 2.400419 0.000000 6.081219 6.350382 4.202514 6.357855 3.830831 6.189981 7.020909 7.567413 5.239098 5.497734 2.434790 4.997794 4.374987 1.391448 2.780996 0.000000 6.719859 6.728664 4.720800 7.657511 3.854906 7.019107 8.309484 8.918434 6.885073 6.052064 2.429816 4.308227 4.694589 2.773545 1.395936 2.404119 0.000000 6.809678 7.123298 4.974149 7.493804 4.353954 7.117066 8.192573 8.698088 6.482422 6.323342 2.818451 5.183730 5.041793 2.414162 2.419281 1.394547 1.391480 0.000000 2.495207 2.456100 3.291187 2.173029 4.598780 1.087326 2.750662 2.697670 3.500543 2.108969 5.694698 4.900300 5.148633 5.983626 6.767354 7.217966 7.885171 8.088858 0.000000 2.645232 3.143753 1.009809 3.346401 2.134925 2.568832 4.244100 4.567256 3.058335 2.017624 2.455151 3.079740 3.297918 2.657467 3.539845 3.806423 4.471157 4.586399 3.508613 0.000000 5.144259 4.155317 4.770517 2.165117 5.833894 3.454880 1.093370 2.698116 2.750484 3.998680 6.695662 6.834748 5.526668 6.351874 8.073651 7.471052 8.985112 8.727594 3.723033 5.064447 0.000000 4.706664 2.625884 3.402482 2.202929 4.260124 2.793110 1.090748 3.475221 2.761793 2.651472 5.299164 5.203322 3.844651 5.204373 6.650258 6.471115 7.685757 7.616441 3.182518 3.963213 1.770478 0.000000 4.621491 3.046270 4.370681 2.196278 5.450869 2.714232 1.092537 2.774036 3.479119 3.218240 6.607792 6.091285 5.284846 6.630556 7.895547 7.901592 8.994090 9.003802 2.515629 4.833365 1.772033 1.761437 0.000000 3.620632 4.555660 5.144443 2.186612 6.562596 2.737053 2.764892 1.094030 3.479544 4.148704 7.439353 7.172920 6.920666 7.323575 8.636164 8.406914 9.578016 9.481463 2.450765 5.127724 3.066009 3.785143 2.586107 0.000000 4.328728 5.305397 5.456726 2.168577 6.834812 3.479538 2.707976 1.093292 2.763260 4.745198 7.479605 7.766878 7.032905 7.040376 8.765500 7.981214 9.543257 9.198697 3.688012 5.337574 2.440896 3.712414 3.080980 1.768597 0.000000 2.878955 5.118338 4.892909 2.192155 6.369769 2.833215 3.474003 1.091058 2.764212 4.307956 6.904556 7.152998 6.951627 6.580033 8.046552 7.461055 8.787704 8.530848 3.100796 4.540675 3.701253 4.346814 3.793531 1.770001 1.768210 0.000000 4.363444 4.945753 4.300613 2.164104 5.443004 3.512619 2.754191 2.720892 1.093129 4.166778 5.742966 6.721523 5.519482 4.992611 7.068769 5.804472 7.668117 7.124085 4.316609 4.110480 2.538269 3.102139 3.765317 3.738211 2.513758 3.048879 0.000000 3.822758 3.749010 2.695802 2.185656 3.703755 2.850598 2.745323 3.478863 1.091560 2.889967 4.025466 5.051086 3.835415 3.411302 5.383508 4.440661 6.091682 5.706128 3.849309 2.624895 3.088427 2.542768 3.754232 4.335703 3.748375 3.791119 1.765986 0.000000 2.937185 4.654116 3.448692 2.188012 4.723545 2.837284 3.481057 2.795986 1.092210 3.572158 4.852199 5.885428 5.287664 4.209056 6.041175 4.972779 6.600931 6.145011 3.804301 2.906981 3.759780 3.773301 4.343449 3.796297 3.163013 2.598322 1.767485 1.772206 0.000000 4.956906 2.468777 2.679624 5.378828 2.155875 4.188170 5.460164 6.671861 5.782321 2.778740 3.493690 1.089488 2.755758 4.670523 3.994539 5.906160 5.388934 6.211909 4.396997 3.465360 6.484121 4.834681 5.513986 6.750886 7.511484 6.990192 6.757574 5.193297 6.061876 0.000000 4.596920 3.678505 2.734237 5.828560 2.182599 4.558302 6.327327 7.037509 5.958313 3.391086 2.806338 1.092301 3.481193 4.096740 2.874867 5.091360 4.172950 5.128624 4.962147 3.040696 7.329348 5.817783 6.545383 7.255193 7.939501 7.090965 7.007915 5.402801 5.924737 1.772923 0.000000 6.037267 4.006839 3.420864 6.590582 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5.696117 6.103420 4.759398 3.732731 5.180628 3.419493 4.695647 6.581777 6.854116 6.887885 5.663209 4.115535 5.581988 2.513646 3.749032 3.019054 1.773947 1.779769 0.000000 4.861026 4.579801 2.664956 4.417940 2.721929 4.427689 4.915767 5.752253 3.377773 3.753765 2.155760 4.217967 3.007896 1.083994 3.386565 2.140114 3.857460 3.390431 5.461133 2.501697 5.368214 4.341685 5.816992 6.561401 6.132145 5.857284 3.986068 2.427674 3.438721 4.827969 4.564855 4.719681 2.415747 3.579597 3.870352 0.000000 6.178315 5.468552 3.924965 7.216609 2.795270 6.259537 7.715803 8.535920 6.860811 5.057688 2.156819 2.530649 3.788933 3.390335 1.081695 3.862422 2.137379 3.388442 6.916834 4.011563 8.568150 7.048104 8.179257 8.981584 9.300463 8.529955 7.794866 6.082465 6.742312 3.600842 2.382361 2.234514 4.445276 3.550335 4.547988 4.294721 0.000000 6.477890 6.969472 4.860882 6.516103 4.684653 6.586792 7.192053 7.627985 5.221007 6.070580 3.411893 5.961256 5.082176 2.146518 3.865278 1.084328 3.390100 2.154175 7.655041 4.401516 7.495399 6.708233 8.153666 8.553523 7.911724 7.494597 5.604437 4.494052 4.922451 6.809710 6.078657 6.232265 4.543262 5.270397 6.091230 2.456735 4.946743 0.000000 7.518998 7.576501 5.646154 8.658134 4.719910 7.932419 9.326490 9.895771 7.929163 6.948001 3.405638 4.907388 5.568773 3.857839 2.148031 3.390034 1.084336 2.150520 8.750637 5.402465 10.032575 8.700311 9.971267 10.523349 10.556633 9.727575 8.730392 7.157645 7.606132 5.995386 4.664537 4.634165 5.868122 5.237223 6.531660 4.941778 2.448749 4.291294 0.000000 7.660634 8.193033 6.020147 8.396642 5.437921 8.084888 9.137786 9.537462 7.296491 7.364677 3.902465 6.236706 6.084417 3.398082 3.402906 2.155658 2.153289 1.084017 9.074518 5.570783 9.616019 8.588517 9.984617 10.364213 9.993939 9.308967 7.863065 6.564181 6.889207 7.277374 6.132703 6.215521 5.927654 5.938464 7.156078 4.285555 4.281560 2.486999 2.483155 0.000000 C15H22BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9077,-1.5349,-1.1981;1.0852,2.3422,-.7997;-.2796,.5817,-.2867;2.7156,.201,1.0952;-1.6029,1.2478,-.4178;2.1737,.2844,-.3607;2.9288,1.6504,1.5923;4.0776,-.5179,1.0957;1.7469,-.5212,2.0459;.9191,1.1601,-.5285;-2.6456,.2157,.0375;-1.7937,1.7019,-1.8745;-1.671,2.4727,.5209;-2.4819,-.4296,1.2724;-3.7816,-.0887,-.7167;-3.4166,-1.351,1.7343;-4.7246,-1.008,-.2535;-4.5464,-1.6443,.9711;2.9297,.7328,-1.0008;-.2914,-.4266,-.2322;3.3844,1.6218,2.5858;1.9908,2.2028,1.6612;3.5916,2.208,.9264;4.7801,-.0308,.413;4.5095,-.489,2.0996;3.9824,-1.5632,.7978;2.1825,-.5657,3.0475;.794,.0063,2.1182;1.5523,-1.5445,1.7175;-.9838,2.3781,-2.1461;-1.781,.8485,-2.5562;-2.738,2.2377,-1.9944;-1.4739,2.1801,1.5541;-2.6722,2.907,.4746;-.9388,3.2215,.2214;-1.6124,-.2094,1.8812;-3.9454,.3847,-1.6753;-3.2639,-1.8379,2.6911;-5.5973,-1.2277,-.8583;-5.2772,-2.3609,1.3279; 0.4966378 0.1999396 0.1869014 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 NBasis= 554 RedAO= T EigKep= 1.22D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 7.74D-07 NBFU= 553 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= 574 574 574 574 574 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -3289.24479039401 -3289.24479039 1 3.282844429946e+03 -1.141100918105e+04 3.040362511740e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950723 LenY= 11323620673 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8500 255.64 0.0169 0.000 80 82 0.54059 81 82 0.40616 -3289.06655463 2 Singlet-A 5.2885 234.44 0.0011 0.000 78 84 0.16556 79 83 0.43317 79 84 -0.14299 80 84 0.20333 81 82 0.11678 81 83 -0.16551 81 84 -0.39632 3 Singlet-A 5.3386 232.24 0.0109 0.000 78 82 0.23679 80 82 -0.40654 81 82 0.47089 4 Singlet-A 5.5861 221.95 0.0013 0.000 77 82 0.69193 5 Singlet-A 5.6578 219.14 0.0025 0.000 76 82 0.19927 78 82 0.44611 79 82 0.15541 80 82 0.10307 80 83 -0.23582 80 86 0.11654 80 87 0.10674 81 82 -0.27164 81 83 -0.18267 6 Singlet-A 5.7048 217.33 0.0127 0.000 78 83 0.27154 79 82 -0.20692 79 84 0.15377 80 83 -0.36297 81 83 0.43718 81 84 -0.12498 7 Singlet-A 5.7279 216.46 0.0044 0.000 79 82 0.63867 79 83 0.12622 81 83 0.20596 8 Singlet-A 5.7525 215.53 0.0066 0.000 78 82 0.36087 79 82 -0.10337 80 83 0.48709 81 83 0.31421 9 Singlet-A 5.8726 211.12 0.0003 0.000 78 84 -0.12013 80 84 0.63694 81 84 0.25178 10 Singlet-A 5.9011 210.10 0.0026 0.000 76 82 0.52190 78 82 -0.28923 80 83 0.13311 81 83 0.12149 81 86 0.14203 81 87 0.12766 PT11912.500S 2024-09-12T03:30:25.000 -482.82427 -62.47728 -56.29748 -56.29379 -56.29371 -19.09996 -14.34577 -10.28680 -10.24366 -10.23988 -10.20965 -10.19630 -10.18670 -10.18603 -10.18578 -10.18525 -10.18480 -10.16756 -10.16631 -10.16601 -10.16386 -10.16346 -8.68689 -6.51769 -6.50569 -6.50542 -2.62862 -2.62534 -2.62512 -2.61561 -2.61560 -1.05334 -0.94317 -0.87182 -0.85355 -0.80794 -0.78460 -0.76078 -0.74596 -0.70663 -0.69932 -0.69788 -0.68926 -0.64863 -0.61774 -0.60071 -0.57179 -0.56283 -0.53726 -0.50582 -0.48553 -0.48204 -0.46716 -0.45938 -0.45802 -0.45190 -0.44176 -0.43567 -0.43279 -0.42677 -0.41195 -0.40601 -0.39395 -0.39047 -0.38298 -0.38094 -0.37918 -0.37653 -0.37419 -0.36542 -0.35616 -0.34709 -0.34525 -0.34139 -0.33597 -0.29929 -0.28807 -0.27421 -0.26804 -0.26185 -0.25891 -0.03977 -0.02858 -0.02501 -0.00788 0.00216 0.00604 0.01307 0.01807 0.02696 0.02755 0.03220 0.03370 0.03821 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1.68333 1.69056 1.70778 1.71223 1.72065 1.72399 1.73722 1.74399 1.74445 1.75995 1.76632 1.77318 1.77830 1.79025 1.79690 1.81234 1.81706 1.82829 1.83672 1.84673 1.85204 1.86366 1.87570 1.90351 1.91870 1.93195 1.93959 1.94523 1.95041 1.95879 1.96159 1.97001 1.97729 1.99127 1.99825 2.00253 2.02426 2.03085 2.04318 2.05456 2.06039 2.08082 2.08279 2.09447 2.11113 2.11755 2.13465 2.14272 2.15124 2.16958 2.18158 2.20578 2.22163 2.24020 2.24530 2.25379 2.26322 2.27689 2.29357 2.33669 2.34234 2.36099 2.38470 2.38966 2.39773 2.40971 2.42607 2.43353 2.44146 2.45554 2.45923 2.47374 2.49034 2.49483 2.51695 2.52634 2.52685 2.53547 2.53877 2.54266 2.54667 2.55325 2.56203 2.57712 2.57847 2.59641 2.60208 2.61774 2.62730 2.64070 2.65723 2.66754 2.67801 2.68220 2.68576 2.70312 2.70356 2.71505 2.72370 2.74013 2.74611 2.75331 2.75835 2.76173 2.77829 2.79111 2.80542 2.80980 2.81344 2.82918 2.83261 2.85454 2.86577 2.86989 2.89815 2.90895 2.91214 2.93130 2.93664 2.94383 2.96567 2.98504 2.99779 3.02152 3.03535 3.07995 3.08384 3.09756 3.11099 3.13618 3.15765 3.19082 3.20620 3.21190 3.23913 3.24221 3.27708 3.30572 3.36693 3.37376 3.38374 3.41516 3.49301 3.53708 3.53896 3.58938 3.62817 3.65321 3.67018 3.76830 3.78561 3.79153 3.79897 3.81222 3.81609 3.83311 3.83866 3.84945 3.86550 3.88195 3.91520 3.98790 4.03395 4.03706 4.09125 4.15831 4.16678 4.21198 4.22241 4.23491 4.27025 4.27525 4.29357 4.36158 4.38438 4.41432 4.56834 4.82627 4.85128 4.96576 5.14569 5.30152 5.80511 6.85783 7.63135 7.66219 7.75497 23.60533 23.76334 23.77121 23.79370 23.91200 23.95667 23.96335 23.97240 23.98032 23.98684 23.98782 24.00502 24.07778 24.09353 24.19044 35.62847 48.10540 50.03890 289.82707 289.85867 289.967671020 .93849 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.112857 -0.262639 0.115889 0.475954 0.023319 0.120751 -0.552312 -0.454921 -0.620683 -0.452131 0.620227 -0.502572 -0.487076 -0.210992 -0.285009 -0.375209 -0.415388 -0.101731 0.223297 0.271215 0.144818 0.164693 0.161265 0.142528 0.144252 0.159284 0.148475 0.146202 0.168702 0.188995 0.156024 0.143245 0.135620 0.143734 0.188773 0.135164 0.129620 0.126840 0.127446 0.127186 -0.00000 -1.3611 -1.1428 1.7778 2.5138 -115.8366 -132.1356 -122.3352 1.2801 6.0715 -1.0049 7.5992 -8.6998 1.1006 1.2801 6.0715 -1.0049 54.2377 -60.0339 -33.8606 3.0648 -26.0651 -19.7530 17.9029 -18.0562 -3.9795 11.3436 -5451.8556 -1605.3788 -1230.8597 71.5601 12.9044 -125.3306 69.1056 -54.1884 38.3269 -1179.9486 -1121.3117 -463.2431 -28.2843 -32.7171 -12.0628 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3289.2447904 RMSD=6.280e-09 PG=C01 [X(C15H22Br1N1O1)] 0 1.4115411941 0.4709825562 -2.1774011696 0 0.8447182527 2.2405349169 1.3459983781 0 -0.3557775405 0.5074586376 0.4626269779 0 2.9017989004 -0.1248240163 0.3424480415 0 -1.6412968223 0.7033876653 1.1844706187 0 1.9593096557 0.9392527206 -0.2898831163 0 3.2894892729 0.3811976751 1.7520115055 0 4.1845579435 -0.240983094 -0.501866003 0 2.235529749 -1.5047643146 0.4672666635 0 0.7342736109 1.3015138898 0.568506489 0 -2.5316955111 -0.4874719064 0.7985830353 0 -2.2386846141 2.0629050317 0.7851613218 0 -1.3988413593 0.6708174916 2.7097548303 0 -2.0302889229 -1.7915790321 0.9255121547 0 -3.8464814605 -0.3301912615 0.3529738393 0 -2.8126129431 -2.8988144805 0.6122598743 0 -4.6361904359 -1.4389661365 0.0437564046 0 -4.1237527452 -2.7265214079 0.1695542094 0 2.506008743 1.8694478035 -0.4245481021 0 -0.3777611283 -0.1265322939 -0.3230483112 0 4.0153545097 -0.3092224386 2.190074013 0 2.4278183966 0.440650963 2.418134831 0 3.7425634955 1.3744533236 1.7095324475 0 4.6687584062 0.7331285498 -0.6183024442 0 4.8923322125 -0.9112737324 -0.0068367639 0 3.9785799907 -0.6401529827 -1.4961714678 0 2.9442502053 -2.2152618084 0.9006720504 0 1.359972362 -1.4658893245 1.1179514745 0 1.9262735828 -1.8895166397 -0.5070274915 0 -1.5263410453 2.8505350167 1.0284519658 0 -2.4488713219 2.0994434299 -0.2861034852 0 -3.1620637767 2.2585951134 1.3347448335 0 -0.9154078369 -0.2624361598 3.0050475911 0 -2.3577943031 0.7371023012 3.2285559802 0 -0.7670927398 1.5052886799 3.0114474669 0 -1.0150611541 -1.9440255095 1.2735279077 0 -4.2714842569 0.6579822922 0.2391730896 0 -2.3991113157 -3.8957936915 0.716255942 0 -5.6534002244 -1.2900516507 -0.3010519812 0 -4.7366127742 -3.5866456072 -0.0747425893 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H22BrNO)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4115,.471,-2.1774;.8447,2.2405,1.346;-.3558,.5075,.4626;2.9018,-.1248,.3424;-1.6413,.7034,1.1845;1.9593,.9393,-.2899;3.2895,.3812,1.752;4.1846,-.241,-.5019;2.2355,-1.5048,.4673;.7343,1.3015,.5685;-2.5317,-.4875,.7986;-2.2387,2.0629,.7852;-1.3988,.6708,2.7098;-2.0303,-1.7916,.9255;-3.8465,-.3302,.353;-2.8126,-2.8988,.6123;-4.6362,-1.439,.0438;-4.1238,-2.7265,.1696;2.506,1.8694,-.4245;-.3778,-.1265,-.323;4.0154,-.3092,2.1901;2.4278,.4407,2.4181;3.7426,1.3745,1.7095;4.6688,.7331,-.6183;4.8923,-.9113,-.0068;3.9786,-.6402,-1.4962;2.9442,-2.2153,.9007;1.36,-1.4659,1.118;1.9263,-1.8895,-.507;-1.5263,2.8505,1.0285;-2.4489,2.0994,-.2861;-3.1621,2.2586,1.3347;-.9154,-.2624,3.005;-2.3578,.7371,3.2286;-.7671,1.5053,3.0114;-1.0151,-1.944,1.2735;-4.2715,.658,.2392;-2.3991,-3.8958,.7163;-5.6534,-1.2901,-.3011;-4.7366,-3.5866,-.0747; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1036 A 926 A 926 1344 1036 81 81 1798.6082627178 40 40 40 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508137442 0.000000 3.983334 0.000000 3.177183 2.285845 0.000000 2.987556 3.291446 3.320546 0.000000 4.547089 2.927317 1.487281 4.694109 0.000000 2.020409 2.368915 2.472316 1.555760 3.897912 0.000000 4.356034 3.098207 3.868646 1.547007 4.973787 2.500027 0.000000 3.317218 4.552698 4.701602 1.540075 6.138090 2.527770 2.503641 0.000000 3.402470 4.090696 3.280844 1.537443 4.518861 2.573479 2.513613 2.516957 0.000000 2.947623 1.224113 1.352755 2.604555 2.525965 1.539084 2.962565 3.928035 3.184214 0.000000 5.032319 4.375141 2.416065 5.464653 1.536185 4.836262 5.962366 6.845435 4.885805 3.730946 0.000000 4.963380 3.139023 2.463490 5.604170 1.537728 4.476770 5.858639 6.944234 5.731310 3.076546 2.567189 0.000000 5.641142 3.058987 2.482791 4.973198 1.544777 4.510772 4.793912 6.505401 4.792761 3.087540 2.505508 2.519386 0.000000 5.156884 4.969951 2.881636 5.238657 2.538352 4.985130 5.805523 6.562475 4.299937 4.163830 1.402931 3.862664 3.105744 0.000000 5.889947 5.440780 3.591475 6.751413 2.573424 5.977622 7.306535 8.076899 6.195446 4.867467 1.397128 2.915254 3.542228 2.400419 0.000000 6.081219 6.350382 4.202514 6.357855 3.830831 6.189981 7.020909 7.567413 5.239098 5.497734 2.434790 4.997794 4.374987 1.391448 2.780996 0.000000 6.719859 6.728664 4.720800 7.657511 3.854906 7.019107 8.309484 8.918434 6.885073 6.052064 2.429816 4.308227 4.694589 2.773545 1.395936 2.404119 0.000000 6.809678 7.123298 4.974149 7.493804 4.353954 7.117066 8.192573 8.698088 6.482422 6.323342 2.818451 5.183730 5.041793 2.414162 2.419281 1.394547 1.391480 0.000000 2.495207 2.456100 3.291187 2.173029 4.598780 1.087326 2.750662 2.697670 3.500543 2.108969 5.694698 4.900300 5.148633 5.983626 6.767354 7.217966 7.885171 8.088858 0.000000 2.645232 3.143753 1.009809 3.346401 2.134925 2.568832 4.244100 4.567256 3.058335 2.017624 2.455151 3.079740 3.297918 2.657467 3.539845 3.806423 4.471157 4.586399 3.508613 0.000000 5.144259 4.155317 4.770517 2.165117 5.833894 3.454880 1.093370 2.698116 2.750484 3.998680 6.695662 6.834748 5.526668 6.351874 8.073651 7.471052 8.985112 8.727594 3.723033 5.064447 0.000000 4.706664 2.625884 3.402482 2.202929 4.260124 2.793110 1.090748 3.475221 2.761793 2.651472 5.299164 5.203322 3.844651 5.204373 6.650258 6.471115 7.685757 7.616441 3.182518 3.963213 1.770478 0.000000 4.621491 3.046270 4.370681 2.196278 5.450869 2.714232 1.092537 2.774036 3.479119 3.218240 6.607792 6.091285 5.284846 6.630556 7.895547 7.901592 8.994090 9.003802 2.515629 4.833365 1.772033 1.761437 0.000000 3.620632 4.555660 5.144443 2.186612 6.562596 2.737053 2.764892 1.094030 3.479544 4.148704 7.439353 7.172920 6.920666 7.323575 8.636164 8.406914 9.578016 9.481463 2.450765 5.127724 3.066009 3.785143 2.586107 0.000000 4.328728 5.305397 5.456726 2.168577 6.834812 3.479538 2.707976 1.093292 2.763260 4.745198 7.479605 7.766878 7.032905 7.040376 8.765500 7.981214 9.543257 9.198697 3.688012 5.337574 2.440896 3.712414 3.080980 1.768597 0.000000 2.878955 5.118338 4.892909 2.192155 6.369769 2.833215 3.474003 1.091058 2.764212 4.307956 6.904556 7.152998 6.951627 6.580033 8.046552 7.461055 8.787704 8.530848 3.100796 4.540675 3.701253 4.346814 3.793531 1.770001 1.768210 0.000000 4.363444 4.945753 4.300613 2.164104 5.443004 3.512619 2.754191 2.720892 1.093129 4.166778 5.742966 6.721523 5.519482 4.992611 7.068769 5.804472 7.668117 7.124085 4.316609 4.110480 2.538269 3.102139 3.765317 3.738211 2.513758 3.048879 0.000000 3.822758 3.749010 2.695802 2.185656 3.703755 2.850598 2.745323 3.478863 1.091560 2.889967 4.025466 5.051086 3.835415 3.411302 5.383508 4.440661 6.091682 5.706128 3.849309 2.624895 3.088427 2.542768 3.754232 4.335703 3.748375 3.791119 1.765986 0.000000 2.937185 4.654116 3.448692 2.188012 4.723545 2.837284 3.481057 2.795986 1.092210 3.572158 4.852199 5.885428 5.287664 4.209056 6.041175 4.972779 6.600931 6.145011 3.804301 2.906981 3.759780 3.773301 4.343449 3.796297 3.163013 2.598322 1.767485 1.772206 0.000000 4.956906 2.468777 2.679624 5.378828 2.155875 4.188170 5.460164 6.671861 5.782321 2.778740 3.493690 1.089488 2.755758 4.670523 3.994539 5.906160 5.388934 6.211909 4.396997 3.465360 6.484121 4.834681 5.513986 6.750886 7.511484 6.990192 6.757574 5.193297 6.061876 0.000000 4.596920 3.678505 2.734237 5.828560 2.182599 4.558302 6.327327 7.037509 5.958313 3.391086 2.806338 1.092301 3.481193 4.096740 2.874867 5.091360 4.172950 5.128624 4.962147 3.040696 7.329348 5.817783 6.545383 7.255193 7.939501 7.090965 7.007915 5.402801 5.924737 1.772923 0.000000 6.037267 4.006839 3.420864 6.590582 2.180363 5.532499 6.732107 7.974577 6.636973 4.084675 2.868051 1.092230 2.742379 4.225198 2.852037 5.219480 4.184694 5.209021 5.947570 4.023612 7.670763 5.977076 6.971087 8.213600 8.759064 8.210093 7.582274 5.862388 6.818367 1.766295 1.777954 0.000000 5.728034 3.480711 2.714742 4.656119 2.185001 4.534824 4.434583 6.189390 4.232271 3.332285 2.744360 3.476517 1.091727 2.811709 3.953388 4.034267 4.898744 4.940164 5.292745 3.373982 4.997878 3.466404 5.104357 6.730730 6.574366 6.659937 4.810289 3.191675 4.801793 3.737748 4.331473 3.767356 0.000000 6.595687 4.007545 3.422159 6.061011 2.166285 5.572940 5.847962 7.594411 5.809416 4.117682 2.726645 2.782466 1.092309 3.435913 3.409439 4.502417 4.479878 4.946998 6.187403 4.156957 6.541427 4.862793 6.318862 8.010667 8.108591 8.023062 6.499783 4.809326 6.261545 3.162020 3.770557 2.558967 1.769043 0.000000 5.721921 2.431510 2.767911 4.820953 2.178330 4.318848 4.393816 6.317569 4.954696 2.874645 3.461457 2.726329 1.089251 4.100747 4.463082 5.416307 5.696117 6.103420 4.759398 3.732731 5.180628 3.419493 4.695647 6.581777 6.854116 6.887885 5.663209 4.115535 5.581988 2.513646 3.749032 3.019054 1.773947 1.779769 0.000000 4.861026 4.579801 2.664956 4.417940 2.721929 4.427689 4.915767 5.752253 3.377773 3.753765 2.155760 4.217967 3.007896 1.083994 3.386565 2.140114 3.857460 3.390431 5.461133 2.501697 5.368214 4.341685 5.816992 6.561401 6.132145 5.857284 3.986068 2.427674 3.438721 4.827969 4.564855 4.719681 2.415747 3.579597 3.870352 0.000000 6.178315 5.468552 3.924965 7.216609 2.795270 6.259537 7.715803 8.535920 6.860811 5.057688 2.156819 2.530649 3.788933 3.390335 1.081695 3.862422 2.137379 3.388442 6.916834 4.011563 8.568150 7.048104 8.179257 8.981584 9.300463 8.529955 7.794866 6.082465 6.742312 3.600842 2.382361 2.234514 4.445276 3.550335 4.547988 4.294721 0.000000 6.477890 6.969472 4.860882 6.516103 4.684653 6.586792 7.192053 7.627985 5.221007 6.070580 3.411893 5.961256 5.082176 2.146518 3.865278 1.084328 3.390100 2.154175 7.655041 4.401516 7.495399 6.708233 8.153666 8.553523 7.911724 7.494597 5.604437 4.494052 4.922451 6.809710 6.078657 6.232265 4.543262 5.270397 6.091230 2.456735 4.946743 0.000000 7.518998 7.576501 5.646154 8.658134 4.719910 7.932419 9.326490 9.895771 7.929163 6.948001 3.405638 4.907388 5.568773 3.857839 2.148031 3.390034 1.084336 2.150520 8.750637 5.402465 10.032575 8.700311 9.971267 10.523349 10.556633 9.727575 8.730392 7.157645 7.606132 5.995386 4.664537 4.634165 5.868122 5.237223 6.531660 4.941778 2.448749 4.291294 0.000000 7.660634 8.193033 6.020147 8.396642 5.437921 8.084888 9.137786 9.537462 7.296491 7.364677 3.902465 6.236706 6.084417 3.398082 3.402906 2.155658 2.153289 1.084017 9.074518 5.570783 9.616019 8.588517 9.984617 10.364213 9.993939 9.308967 7.863065 6.564181 6.889207 7.277374 6.132703 6.215521 5.927654 5.938464 7.156078 4.285555 4.281560 2.486999 2.483155 0.000000 C15H22BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9077,-1.5349,-1.1981;1.0852,2.3422,-.7997;-.2796,.5817,-.2867;2.7156,.201,1.0952;-1.6029,1.2478,-.4178;2.1737,.2844,-.3607;2.9288,1.6504,1.5923;4.0776,-.5179,1.0957;1.7469,-.5212,2.0459;.9191,1.1601,-.5285;-2.6456,.2157,.0375;-1.7937,1.7019,-1.8745;-1.671,2.4727,.5209;-2.4819,-.4296,1.2724;-3.7816,-.0887,-.7167;-3.4166,-1.351,1.7343;-4.7246,-1.008,-.2535;-4.5464,-1.6443,.9711;2.9297,.7328,-1.0008;-.2914,-.4266,-.2322;3.3844,1.6218,2.5858;1.9908,2.2028,1.6612;3.5916,2.208,.9264;4.7801,-.0308,.413;4.5095,-.489,2.0996;3.9824,-1.5632,.7978;2.1825,-.5657,3.0475;.794,.0063,2.1182;1.5523,-1.5445,1.7175;-.9838,2.3781,-2.1461;-1.781,.8485,-2.5562;-2.738,2.2377,-1.9944;-1.4739,2.1801,1.5541;-2.6722,2.907,.4746;-.9388,3.2215,.2214;-1.6124,-.2094,1.8812;-3.9454,.3847,-1.6753;-3.2639,-1.8379,2.6911;-5.5973,-1.2277,-.8583;-5.2772,-2.3609,1.3279; 0.4966378 0.1999396 0.1869014 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 NBasis= 926 RedAO= T EigKep= 1.18D-06 NBF= 926 NBsUse= 924 1.00D-06 EigRej= 7.22D-07 NBFU= 924 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= 1035 1035 1035 1035 1035 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -3289.25070124184 -3289.29328328837 -0.042582046529 -3289.29320290149 0.000080386878 -3289.29344394322 -0.000241041727 -3289.29345925313 -0.000015309914 -3289.29346339065 -0.000004137522 -3289.29346389385 -0.000000503200 -3289.29346392307 -0.000000029220 -3289.29346392414 -0.000000001064 -3289.29346392430 -0.000000000160 -3289.29346392430 0.000000000002 -3289.29346392430 -0.000000000001 -3289.29346392 12 3.282702937894e+03 -1.141112837782e+04 3.040574527027e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322456167 LenY= 11321381835 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT11083S 2024-09-12T03:53:36.000 -482.82257 -62.47570 -56.29574 -56.29218 -56.29212 -19.09880 -14.34452 -10.28380 -10.24188 -10.23843 -10.20830 -10.19520 -10.18544 -10.18480 -10.18459 -10.18405 -10.18356 -10.16612 -10.16499 -10.16460 -10.16236 -10.16222 -8.68658 -6.51643 -6.50577 -6.50558 -2.62755 -2.62461 -2.62445 -2.61591 -2.61591 -1.04953 -0.94098 -0.87024 -0.85195 -0.80649 -0.78327 -0.75944 -0.74467 -0.70550 -0.69859 -0.69716 -0.68839 -0.64713 -0.61650 -0.59923 -0.57011 -0.56169 -0.53594 -0.50456 -0.48460 -0.48072 -0.46585 -0.45837 -0.45710 -0.45098 -0.44084 -0.43449 -0.43196 -0.42595 -0.41111 -0.40540 -0.39342 -0.38968 -0.38222 -0.38024 -0.37837 -0.37619 -0.37400 -0.36472 -0.35530 -0.34621 -0.34422 -0.34075 -0.33508 -0.29933 -0.28832 -0.27402 -0.26812 -0.26148 -0.25858 -0.03860 -0.02903 -0.02553 -0.00887 0.00148 0.00540 0.01200 0.01699 0.02585 0.02698 0.03168 0.03259 0.03687 0.04273 0.04429 0.04490 0.05313 0.05885 0.06141 0.06391 0.06761 0.07144 0.07547 0.07744 0.08209 0.08696 0.08748 0.09298 0.09723 0.09896 0.10487 0.10644 0.10822 0.11343 0.11551 0.11616 0.11848 0.12704 0.13046 0.13445 0.13619 0.13932 0.14229 0.14537 0.14822 0.14989 0.15268 0.15634 0.15979 0.16677 0.17045 0.17095 0.17740 0.18240 0.18453 0.18526 0.18684 0.18876 0.19113 0.19322 0.19409 0.19649 0.19938 0.20452 0.20720 0.20797 0.21508 0.21647 0.22106 0.22325 0.22655 0.22680 0.22855 0.23093 0.23629 0.23843 0.24161 0.24489 0.24849 0.25175 0.25458 0.25657 0.25762 0.26187 0.26875 0.27167 0.27392 0.27484 0.27962 0.28399 0.28593 0.28927 0.29221 0.30103 0.30505 0.30514 0.30763 0.31238 0.31580 0.32092 0.32533 0.32705 0.32939 0.34067 0.34464 0.34690 0.34763 0.35232 0.35726 0.36118 0.36470 0.37201 0.37279 0.37712 0.37982 0.38656 0.39279 0.39699 0.40127 0.40550 0.40855 0.41465 0.41999 0.42191 0.42659 0.42671 0.44018 0.44441 0.44915 0.45100 0.45512 0.45583 0.45911 0.46458 0.46752 0.47176 0.47615 0.47822 0.48135 0.48802 0.49463 0.50254 0.50439 0.51028 0.51333 0.51422 0.52288 0.52811 0.53781 0.53913 0.54211 0.54511 0.54791 0.55275 0.55794 0.56148 0.56258 0.56817 0.56962 0.57162 0.57637 0.58619 0.58731 0.59061 0.59298 0.59780 0.59843 0.60412 0.60629 0.61083 0.61173 0.61383 0.62115 0.62375 0.63144 0.63480 0.63798 0.64751 0.65419 0.65574 0.66005 0.66343 0.66740 0.67458 0.67686 0.68628 0.69239 0.69369 0.70119 0.70563 0.70930 0.71485 0.71793 0.71896 0.72452 0.72897 0.73767 0.74066 0.74757 0.75457 0.75639 0.76170 0.76663 0.76941 0.77870 0.77946 0.78668 0.79572 0.79835 0.80382 0.80879 0.81474 0.82245 0.82419 0.82654 0.83267 0.83393 0.83769 0.84936 0.85595 0.86564 0.86919 0.87931 0.88701 0.88974 0.89326 0.89845 0.90567 0.91677 0.92137 0.92378 0.93625 0.94649 0.94854 0.95507 0.96431 0.97464 0.98424 0.98798 0.99321 1.00358 1.00424 1.00895 1.01535 1.02055 1.02650 1.03372 1.03908 1.04456 1.05200 1.05803 1.06371 1.06837 1.07189 1.07929 1.08249 1.08668 1.08896 1.09233 1.09402 1.10470 1.11349 1.11796 1.12457 1.13361 1.13464 1.14039 1.14620 1.15244 1.15604 1.16006 1.16834 1.17567 1.17606 1.18284 1.18774 1.19493 1.19801 1.20047 1.20477 1.20919 1.22009 1.22377 1.22498 1.22975 1.23475 1.24334 1.24668 1.25219 1.25744 1.26027 1.26753 1.27390 1.27920 1.28576 1.29256 1.29610 1.29813 1.30133 1.31016 1.31858 1.32546 1.33003 1.33602 1.33726 1.34286 1.35384 1.35789 1.36603 1.36710 1.37590 1.38101 1.38986 1.39235 1.39420 1.39810 1.41114 1.41149 1.41590 1.41957 1.42356 1.42739 1.42866 1.43763 1.44015 1.44373 1.45829 1.46339 1.47461 1.47721 1.48261 1.48757 1.49034 1.49652 1.50003 1.50671 1.51526 1.52307 1.52604 1.53159 1.53836 1.54041 1.54239 1.55001 1.55351 1.56552 1.56895 1.57263 1.58604 1.59119 1.59659 1.60429 1.61038 1.61405 1.61957 1.62198 1.63374 1.64090 1.65098 1.66152 1.66967 1.67497 1.68402 1.68734 1.69792 1.70375 1.71076 1.71483 1.72968 1.74192 1.74971 1.76337 1.77353 1.77918 1.78460 1.80319 1.80463 1.81514 1.82232 1.83267 1.83677 1.85247 1.85781 1.87571 1.87946 1.88411 1.89264 1.89474 1.90060 1.90492 1.92426 1.93077 1.94891 1.95770 1.97005 1.97597 1.98119 1.98338 2.00646 2.01728 2.02869 2.04146 2.04705 2.05326 2.06112 2.07928 2.08845 2.09648 2.10134 2.11501 2.12209 2.12356 2.12809 2.14078 2.14719 2.16225 2.16988 2.17648 2.18513 2.19572 2.20156 2.22083 2.22399 2.23234 2.23356 2.24628 2.27070 2.27866 2.28730 2.31465 2.33543 2.35846 2.37029 2.39239 2.39429 2.41415 2.41715 2.42994 2.43923 2.45960 2.46422 2.47045 2.47381 2.49512 2.50539 2.52315 2.52837 2.54184 2.56528 2.58891 2.60422 2.61996 2.63219 2.65767 2.69249 2.72488 2.74019 2.76338 2.77235 2.77643 2.78819 2.79158 2.79745 2.80963 2.81377 2.81726 2.83201 2.83605 2.84406 2.85843 2.85955 2.86095 2.87264 2.88066 2.89266 2.90268 2.90715 2.90988 2.91966 2.92672 2.93729 2.95308 2.96634 2.96917 2.97795 2.98129 2.98847 2.99781 3.00638 3.00937 3.02538 3.02913 3.04213 3.04876 3.05512 3.06106 3.07528 3.08583 3.09167 3.09814 3.11067 3.11774 3.11902 3.12576 3.13389 3.14353 3.16044 3.16861 3.17513 3.18095 3.18186 3.20476 3.21735 3.22689 3.23081 3.24032 3.24410 3.24661 3.24848 3.25798 3.26861 3.27249 3.27522 3.27876 3.28994 3.29202 3.30607 3.30744 3.30875 3.32012 3.32318 3.33229 3.33888 3.34644 3.35698 3.38130 3.39046 3.39102 3.40619 3.41647 3.42306 3.42917 3.44529 3.44660 3.45782 3.47070 3.47518 3.49529 3.50711 3.50827 3.51512 3.51987 3.52571 3.54672 3.54999 3.56419 3.57266 3.58457 3.59549 3.61878 3.63633 3.63785 3.64830 3.66260 3.67735 3.67834 3.68938 3.70108 3.70477 3.72580 3.72773 3.73090 3.73972 3.75545 3.77189 3.79064 3.79819 3.80784 3.81373 3.82599 3.83334 3.84890 3.87473 3.87634 3.89107 3.89608 3.90115 3.91636 3.91881 3.93248 3.93928 3.94178 3.96933 3.97209 3.98643 3.99118 3.99381 4.01558 4.02286 4.02685 4.05822 4.06197 4.09891 4.11483 4.12535 4.14668 4.15188 4.18795 4.19513 4.21257 4.21830 4.23532 4.25261 4.26306 4.27600 4.29215 4.30233 4.30562 4.32270 4.33559 4.33858 4.34563 4.35173 4.36150 4.36382 4.37285 4.37528 4.38187 4.39414 4.39800 4.40491 4.41107 4.41636 4.42367 4.43495 4.44342 4.45065 4.46257 4.47001 4.48412 4.50110 4.50259 4.51088 4.52024 4.53029 4.53555 4.54447 4.55279 4.55862 4.56729 4.58853 4.59282 4.59604 4.61981 4.62113 4.62919 4.63857 4.64362 4.65284 4.65872 4.67279 4.67911 4.69254 4.70344 4.70794 4.72320 4.73854 4.75613 4.75956 4.76913 4.78189 4.80839 4.81104 4.81743 4.84868 4.86063 4.89129 4.90641 4.91207 4.94720 4.97468 4.98249 5.01450 5.02090 5.02664 5.05796 5.15776 5.17163 5.20483 5.22055 5.32258 5.35520 5.36457 5.41922 5.47223 5.47631 5.49386 5.50438 5.55629 5.59021 5.62165 5.65063 5.70835 5.74003 5.76559 5.80589 5.82044 5.82501 5.82894 5.86095 5.86643 5.88083 5.88618 5.91577 5.92694 5.93679 5.95299 5.96180 5.97259 6.00176 6.08287 6.23274 6.33396 6.34345 6.63946 6.74211 6.98931 7.07770 7.08862 7.09422 7.14332 7.16028 7.17377 7.21219 7.23133 7.24141 7.25182 7.27837 7.28541 7.28880 7.29750 7.31158 7.31533 7.32566 7.32887 7.34217 7.35628 7.38371 7.39145 7.40874 7.42725 7.43422 7.44777 7.45976 7.47299 7.48979 7.53792 7.55108 7.56413 7.61320 7.61469 7.63608 7.64384 7.69157 7.69903 7.70540 7.72518 7.74374 7.75798 7.77827 7.79258 7.79549 7.80937 7.84699 7.86679 7.89875 7.94281 7.95948 7.97890 7.98552 7.99194 7.99861 7.99996 8.01375 8.04658 8.08807 8.09672 8.11252 8.13199 8.21082 8.25503 8.29668 8.30716 8.31315 8.35603 8.39539 8.44607 8.47663 8.50670 8.52185 8.68246 8.69954 8.72016 8.78173 8.79062 8.81475 8.89667 8.92193 9.00145 9.12079 9.38198 10.45323 10.67560 10.89997 11.22980 11.40161 14.47401 14.50299 14.70337 14.86768 15.12824 24.00023 24.24341 24.34011 24.38964 24.39737 24.40835 24.42603 24.49482 24.50170 24.95293 24.96562 25.19193 25.36379 25.40475 25.79003 36.18627 48.28585 50.49120 289.91767 290.00478 290.357991021 .16177 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.118432 -0.737545 -0.361758 -0.258468 -0.329589 0.178791 -0.405532 -0.186935 -0.553884 0.437019 1.187252 -0.454376 -0.366623 -0.340908 -0.377534 -0.307015 -0.189114 -0.416078 0.171526 0.244143 0.153453 0.189135 0.147893 0.144960 0.150812 0.163916 0.145297 0.196806 0.169301 0.178900 0.159766 0.164420 0.156197 0.154607 0.192112 0.175992 0.142750 0.132717 0.131707 0.134318 -0.00000 -1.3128 -1.1078 1.7425 2.4468 -115.8592 -131.8853 -122.2620 1.1609 5.8834 -0.9432 7.4764 -8.5498 1.0735 1.1609 5.8834 -0.9432 56.0913 -59.1087 -34.4996 3.6565 -25.2549 -19.4853 18.3116 -17.7620 -4.0976 10.8095 -5456.7842 -1603.2451 -1231.4432 64.1250 8.3931 -124.1122 68.1707 -55.1151 38.6988 -1180.1270 -1121.9336 -463.5999 -26.1243 -31.7515 -12.9767 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-12T00:00:00.000 0 Single Point CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3289.2934639 RMSD=2.714e-09 Dipole=-0.304193,-0.904854,0.1239986 Quadrupole=7.6245667,-2.0644634,-5.5601033,-1.690255,1.5243813,-2.1221729 PG=C01 [X(C15H22Br1N1O1)] 0 1.4115411941 0.4709825562 -2.1774011696 0 0.8447182527 2.2405349169 1.3459983781 0 -0.3557775405 0.5074586376 0.4626269779 0 2.9017989004 -0.1248240163 0.3424480415 0 -1.6412968223 0.7033876653 1.1844706187 0 1.9593096557 0.9392527206 -0.2898831163 0 3.2894892729 0.3811976751 1.7520115055 0 4.1845579435 -0.240983094 -0.501866003 0 2.235529749 -1.5047643146 0.4672666635 0 0.7342736109 1.3015138898 0.568506489 0 -2.5316955111 -0.4874719064 0.7985830353 0 -2.2386846141 2.0629050317 0.7851613218 0 -1.3988413593 0.6708174916 2.7097548303 0 -2.0302889229 -1.7915790321 0.9255121547 0 -3.8464814605 -0.3301912615 0.3529738393 0 -2.8126129431 -2.8988144805 0.6122598743 0 -4.6361904359 -1.4389661365 0.0437564046 0 -4.1237527452 -2.7265214079 0.1695542094 0 2.506008743 1.8694478035 -0.4245481021 0 -0.3777611283 -0.1265322939 -0.3230483112 0 4.0153545097 -0.3092224386 2.190074013 0 2.4278183966 0.440650963 2.418134831 0 3.7425634955 1.3744533236 1.7095324475 0 4.6687584062 0.7331285498 -0.6183024442 0 4.8923322125 -0.9112737324 -0.0068367639 0 3.9785799907 -0.6401529827 -1.4961714678 0 2.9442502053 -2.2152618084 0.9006720504 0 1.359972362 -1.4658893245 1.1179514745 0 1.9262735828 -1.8895166397 -0.5070274915 0 -1.5263410453 2.8505350167 1.0284519658 0 -2.4488713219 2.0994434299 -0.2861034852 0 -3.1620637767 2.2585951134 1.3347448335 0 -0.9154078369 -0.2624361598 3.0050475911 0 -2.3577943031 0.7371023012 3.2285559802 0 -0.7670927398 1.5052886799 3.0114474669 0 -1.0150611541 -1.9440255095 1.2735279077 0 -4.2714842569 0.6579822922 0.2391730896 0 -2.3991113157 -3.8957936915 0.716255942 0 -5.6534002244 -1.2900516507 -0.3010519812 0 -4.7366127742 -3.5866456072 -0.0747425893