Gaussian 16 GINC-HAMILTON08 ALCAMI Optimization Amitraz CONF1 gas EM64L-G16RevC.01 3-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 79 79 622 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C19H23N3)] C1[X(C19H23N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 270.22339999999986 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0008,-.8633,.6512;2.2996,-.8003,.5396;-2.3105,-.8136,.5428;4.5473,-.8608,-.2932;-4.5542,-.8608,-.3019;3.4758,-.1203,.2293;-3.4842,-.1287,.2347;5.904,1.1647,-.37;-5.9057,1.1687,-.3651;5.7299,-.201,-.5876;-5.7336,-.1949,-.596;3.6431,1.2415,.465;-3.6498,1.231,.4845;4.8399,1.8748,.1659;-4.843,1.8705,.1849;4.3981,-2.3319,-.5362;-4.4062,-2.3291,-.5616;7.2166,1.8253,-.6758;-7.2157,1.8361,-.6675;1.1801,-.2721,.2814;-1.1899,-.2871,.2892;.0355,-2.1155,1.3796;6.5533,-.7752,-.9999;-6.5556,-.7625,-1.0198;2.8422,1.8089,.9242;-2.85,1.7912,.9545;4.9454,2.9341,.3676;-4.947,2.9279,.397;4.0684,-2.8485,.3654;3.6524,-2.5392,-1.3054;5.3397,-2.7741,-.8591;-4.0768,-2.8566,.3339;-5.348,-2.767,-.8895;-3.6606,-2.5282,-1.333;7.9879,1.526,.0366;7.5773,1.5593,-1.6701;7.1387,2.9111,-.6337;-7.9712,1.5844,.0796;-7.1201,2.9213,-.6799;-7.6082,1.5286,-1.6373;1.059,.6756,-.2525;-1.0726,.6628,-.2413;-.9612,-2.3265,1.7513;.7389,-2.0401,2.2053;.3589,-2.9284,.7299; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6437805/Gau-417885.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6437805/" 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 Amitraz CONF1 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 41 42 43 44 45 14 14 14 12 12 12 12 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 1 14.0030740 14.0030740 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 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 1.0078250 2 2 2 0 0 0 0 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 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 -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 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 22 22 22 20 21 22 6 20 7 21 6 10 16 7 11 17 12 13 10 14 18 11 15 19 23 24 14 25 15 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.37 1.3714 1.4491 1.3936 1.2645 1.3934 1.2639 1.4034 1.3858 1.4985 1.4031 1.386 1.4985 1.3922 1.3923 1.3938 1.387 1.501 1.3936 1.3872 1.501 1.0852 1.0852 1.3867 1.0836 1.3865 1.0836 1.0835 1.0835 1.0902 1.0912 1.0892 1.0902 1.0892 1.0911 1.0917 1.0907 1.0894 1.0919 1.0895 1.0905 1.0945 1.0943 1.0845 1.0874 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 20 20 21 6 7 6 6 10 7 7 11 2 2 4 3 3 5 10 10 14 11 11 15 4 4 8 5 5 9 6 6 14 7 7 15 8 8 12 9 9 13 4 4 4 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 9 9 9 38 38 39 1 1 2 1 1 3 1 1 1 43 43 44 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 22 22 20 21 10 16 16 11 17 17 4 12 12 5 13 13 14 18 18 15 19 19 8 23 23 9 24 24 14 25 25 15 26 26 12 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 2 41 41 3 42 42 43 44 45 44 45 45 119.6573 119.2063 121.0997 119.8652 119.8487 118.6481 120.1545 121.1945 118.645 120.1477 121.2036 118.0262 122.7562 119.1688 118.0589 122.7193 119.1759 117.7835 120.5777 121.6191 117.78 120.6265 121.569 122.6812 118.4402 118.878 122.6836 118.4355 118.8805 120.9308 119.6741 119.3515 120.9252 119.6599 119.3732 120.7711 119.8537 119.3697 120.7733 119.8537 119.3676 111.1739 111.6437 111.1366 106.6324 108.3172 107.7385 111.2008 111.1431 111.6398 108.2995 106.6198 107.7374 111.3635 111.5638 111.6115 107.1169 107.3697 107.5759 111.3204 111.6329 111.5883 107.3357 107.1266 107.5969 121.7843 114.2083 124.006 122.8093 113.5517 123.6382 108.5643 109.7085 110.6134 110.3476 109.3928 108.2129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 20 20 22 22 20 20 20 21 21 21 20 20 6 6 21 21 7 7 10 10 16 16 6 6 16 16 6 6 6 10 10 10 11 11 17 17 7 7 17 17 7 7 7 11 11 11 2 2 4 4 3 3 5 5 14 14 18 18 10 10 18 18 10 10 10 14 14 14 15 15 19 19 11 11 19 19 11 11 11 15 15 15 6 6 25 25 7 7 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 20 20 20 20 21 21 21 21 22 22 22 22 22 22 6 6 20 20 7 7 21 21 6 6 6 6 10 10 10 10 16 16 16 16 16 16 7 7 7 7 11 11 11 11 17 17 17 17 17 17 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 18 18 18 18 18 18 11 11 11 11 15 15 15 15 19 19 19 19 19 19 14 14 14 14 15 15 15 15 2 41 2 41 3 42 3 42 43 44 45 43 44 45 4 12 1 41 5 13 1 42 2 12 2 12 8 23 8 23 29 30 31 29 30 31 3 13 3 13 9 24 9 24 32 33 34 32 33 34 14 25 14 25 15 26 15 26 4 23 4 23 12 27 12 27 35 36 37 35 36 37 5 24 5 24 13 28 13 28 38 39 40 38 39 40 8 27 8 27 9 28 9 28 -176.6646 2.9362 1.1558 -179.2434 176.5408 -3.1474 -1.2374 179.0745 168.9876 48.3284 -70.9758 -13.2244 -133.8836 106.8122 -139.9976 42.5664 -175.4812 4.958 139.57 -42.9171 175.2782 -5.0651 -179.0513 -1.5207 1.5568 179.0875 0.8341 -179.4565 -179.7807 -0.0713 -54.3139 64.6292 -175.0505 126.31 -114.7469 5.5735 179.1431 1.5395 -1.5466 -179.1502 -0.815 179.4222 179.8823 0.1195 54.0176 174.7544 -64.9249 -126.69 -5.9533 114.3675 178.7045 1.121 1.2965 -176.287 -178.8297 -1.1926 -1.3434 176.2937 0.1217 -179.5865 178.5365 -1.1717 -0.3819 178.7516 -178.7792 0.3543 -70.7907 48.84 169.225 107.5624 -132.807 -12.422 -0.1505 179.6113 -178.3751 1.3867 0.3823 -178.7664 178.5891 -0.5596 74.6742 -165.3997 -44.9562 -103.4822 16.444 136.8875 -0.3316 -179.4691 177.2597 -1.8779 0.3688 179.5216 -177.275 1.8778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 644 A 622 A 976 644 1596.5919219741 45 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= 622 RedAO= T EigKep= 1.01D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 8.05D-07 NBFU= 620 Berny optimization. local minimum Step number 20 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00162 0.00631 0.00753 0.00793 0.01088 0.01525 0.01583 0.01585 0.01631 0.01653 0.01782 0.02038 0.02074 0.02088 0.02127 0.02134 0.02145 0.02213 0.02218 0.02224 0.02226 0.02230 0.02252 0.02256 0.02262 0.02263 0.02290 0.03196 0.03571 0.03833 0.04745 0.07131 0.07134 0.07141 0.07177 0.07202 0.07208 0.07243 0.07306 0.07710 0.07761 0.13804 0.15661 0.15986 0.15989 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16008 0.16021 0.16037 0.16069 0.16221 0.22043 0.22336 0.22377 0.22544 0.23473 0.23494 0.24517 0.24595 0.24759 0.24822 0.24940 0.24990 0.24996 0.25003 0.25187 0.25379 0.26226 0.28352 0.32276 0.32381 0.32538 0.33542 0.34314 0.34601 0.34601 0.34624 0.34648 0.34681 0.34730 0.34763 0.34787 0.34819 0.34861 0.34879 0.34889 0.34905 0.35062 0.35376 0.35384 0.35442 0.35558 0.35575 0.35579 0.35676 0.36617 0.37269 0.41865 0.42511 0.42918 0.43666 0.45911 0.46391 0.46774 0.46836 0.47059 0.47630 0.47980 0.48092 0.48595 0.50969 0.51986 0.53293 0.78294 0.83349 -4.79018410e-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 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.60930 2.61231 2.76578 2.65923 2.40647 2.65907 2.40520 2.66716 2.63299 2.84731 2.66711 2.63296 2.84728 2.64586 2.64581 2.64692 2.63578 2.85286 2.64694 2.63573 2.85286 2.05355 2.05354 2.63274 2.05012 2.63280 2.05011 2.05101 2.05101 2.06592 2.06842 2.06336 2.06604 2.06335 2.06833 2.07016 2.06681 2.06424 2.07017 2.06425 2.06680 2.06944 2.06944 2.05338 2.05908 2.06451 2.08704 2.08185 2.11216 2.08366 2.08404 2.06857 2.09638 2.11808 2.06849 2.09646 2.11808 2.06419 2.13618 2.08181 2.06468 2.13557 2.08192 2.05725 2.10453 2.12102 2.05723 2.10454 2.12103 2.14147 2.06773 2.07398 2.14152 2.06768 2.07398 2.10997 2.08231 2.09035 2.10990 2.08217 2.09055 2.10698 2.09134 2.08478 2.10700 2.09136 2.08474 1.93296 1.94074 1.93925 1.85885 1.90091 1.88862 1.93338 1.93926 1.94086 1.90035 1.85872 1.88872 1.93887 1.94293 1.94498 1.87185 1.87777 1.88424 1.93885 1.94498 1.94296 1.87774 1.87187 1.88425 2.13032 1.99110 2.16173 2.14656 1.98101 2.15559 1.88833 1.90413 1.92051 1.94101 1.91820 1.89174 -3.05371 0.07970 0.01848 -3.13129 3.05073 -0.08304 -0.02023 3.12918 2.95493 0.84097 -1.23234 -0.25709 -2.37105 1.83883 -2.40416 0.78622 -3.06235 0.08824 2.39997 -0.79036 3.05861 -0.09159 -3.12279 -0.02842 0.03729 3.13166 0.01591 -3.12877 3.13878 -0.00590 -0.92043 1.14279 -3.03556 2.24019 -1.97978 0.12505 3.12239 0.02799 -0.03808 -3.13248 -0.01548 3.12879 -3.13795 0.00633 0.92288 3.03761 -1.14052 -2.23814 -0.12341 1.98164 3.11690 0.01149 0.02457 -3.08085 -3.11695 -0.01150 -0.02456 3.08090 0.00130 -3.13720 3.11330 -0.02520 -0.00587 3.12161 -3.11757 0.00990 -1.29951 0.78532 2.89000 1.81139 -2.38696 -0.28229 -0.00131 3.13760 -3.11334 0.02557 0.00544 -3.12181 3.11718 -0.01008 1.30153 -2.88802 -0.78332 -1.80940 0.28423 2.38893 -0.00716 -3.13469 3.09809 -0.02944 0.00759 3.13490 -3.09769 0.02962 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 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0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00005 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00004 0.00002 0.00005 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00005 0.00001 -0.00002 0.00001 -0.00002 -0.00000 0.00005 -0.00002 0.00025 0.00016 -0.00002 -0.00011 -0.00021 -0.00019 0.00007 0.00009 0.00077 0.00077 0.00081 0.00049 0.00050 0.00053 -0.00019 -0.00021 -0.00006 0.00003 0.00017 0.00019 -0.00005 -0.00007 -0.00002 -0.00000 0.00000 0.00002 -0.00000 -0.00002 -0.00003 -0.00004 0.00041 0.00039 0.00037 0.00043 0.00041 0.00040 0.00003 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00003 0.00003 -0.00018 -0.00015 -0.00016 -0.00020 -0.00018 -0.00018 0.00002 0.00004 0.00000 0.00001 -0.00004 -0.00005 -0.00002 -0.00003 0.00001 0.00002 0.00005 0.00006 -0.00000 -0.00001 -0.00004 -0.00005 0.00077 0.00075 0.00075 0.00081 0.00080 0.00079 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 2.60933 2.61235 2.76576 2.65921 2.40647 2.65905 2.40521 2.66717 2.63297 2.84732 2.66712 2.63295 2.84729 2.64586 2.64581 2.64690 2.63576 2.85287 2.64693 2.63572 2.85287 2.05355 2.05354 2.63272 2.05012 2.63278 2.05011 2.05101 2.05100 2.06591 2.06842 2.06335 2.06603 2.06334 2.06832 2.07015 2.06681 2.06423 2.07016 2.06424 2.06680 2.06943 2.06942 2.05336 2.05908 2.06450 2.08702 2.08182 2.11220 2.08368 2.08408 2.06857 2.09638 2.11808 2.06850 2.09644 2.11808 2.06420 2.13618 2.08179 2.06468 2.13560 2.08190 2.05725 2.10451 2.12103 2.05723 2.10454 2.12103 2.14147 2.06773 2.07398 2.14152 2.06768 2.07398 2.10997 2.08229 2.09036 2.10991 2.08216 2.09056 2.10698 2.09133 2.08479 2.10700 2.09135 2.08475 1.93295 1.94072 1.93924 1.85885 1.90094 1.88862 1.93337 1.93926 1.94084 1.90038 1.85871 1.88874 1.93887 1.94292 1.94498 1.87185 1.87779 1.88425 1.93883 1.94497 1.94296 1.87775 1.87187 1.88426 2.13032 1.99109 2.16175 2.14660 1.98096 2.15560 1.88832 1.90414 1.92049 1.94101 1.91825 1.89172 -3.05346 0.07986 0.01846 -3.13140 3.05052 -0.08323 -0.02016 3.12927 2.95569 0.84175 -1.23153 -0.25660 -2.37055 1.83936 -2.40435 0.78600 -3.06241 0.08827 2.40014 -0.79017 3.05856 -0.09166 -3.12281 -0.02842 0.03729 3.13168 0.01591 -3.12878 3.13875 -0.00594 -0.92002 1.14318 -3.03519 2.24062 -1.97937 0.12545 3.12242 0.02800 -0.03808 -3.13250 -0.01548 3.12880 -3.13792 0.00636 0.92270 3.03745 -1.14068 -2.23834 -0.12360 1.98146 3.11693 0.01153 0.02457 -3.08084 -3.11699 -0.01155 -0.02457 3.08087 0.00131 -3.13718 3.11334 -0.02514 -0.00587 3.12159 -3.11762 0.00985 -1.29874 0.78607 2.89074 1.81220 -2.38617 -0.28150 -0.00131 3.13759 -3.11333 0.02557 0.00544 -3.12180 3.11716 -0.01008 1.30153 -2.88803 -0.78332 -1.80939 0.28424 2.38895 -0.00716 -3.13468 3.09808 -0.02944 0.00760 3.13490 -3.09767 0.02963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001447 0.000290 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.586716e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 22 22 22 20 21 22 6 20 7 21 6 10 16 7 11 17 12 13 10 14 18 11 15 19 23 24 14 25 15 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3808 1.3824 1.4636 1.4072 1.2734 1.4071 1.2728 1.4114 1.3933 1.5067 1.4114 1.3933 1.5067 1.4001 1.4001 1.4007 1.3948 1.5097 1.4007 1.3948 1.5097 1.0867 1.0867 1.3932 1.0849 1.3932 1.0849 1.0853 1.0853 1.0932 1.0946 1.0919 1.0933 1.0919 1.0945 1.0955 1.0937 1.0924 1.0955 1.0924 1.0937 1.0951 1.0951 1.0866 1.0896 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 20 20 21 6 7 6 6 10 7 7 11 2 2 4 3 3 5 10 10 14 11 11 15 4 4 8 5 5 9 6 6 14 7 7 15 8 8 12 9 9 13 4 4 4 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 9 9 9 38 38 39 1 1 2 1 1 3 1 1 1 43 43 44 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 22 22 20 21 10 16 16 11 17 17 4 12 12 5 13 13 14 18 18 15 19 19 8 23 23 9 24 24 14 25 25 15 26 26 12 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 2 41 41 3 42 42 43 44 45 44 45 45 119.5787 119.2813 121.0178 119.3852 119.4064 118.5202 120.114 121.3571 118.5156 120.1181 121.3573 118.2692 122.3939 119.2788 118.2974 122.3593 119.2853 117.8716 120.5804 121.5255 117.8705 120.581 121.5261 122.6974 118.472 118.8303 122.7002 118.4691 118.8305 120.8922 119.3073 119.7681 120.8882 119.2996 119.7799 120.721 119.8247 119.4494 120.722 119.826 119.447 110.7505 111.1965 111.111 106.5041 108.9139 108.2098 110.7746 111.1116 111.2032 108.8823 106.4965 108.2159 111.0892 111.3219 111.4392 107.2491 107.5882 107.9592 111.0877 111.4391 111.3236 107.5868 107.25 107.9596 122.0585 114.0819 123.8578 122.9891 113.5033 123.5061 108.1935 109.0985 110.0371 111.2119 109.9046 108.3889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 22 22 20 20 22 22 20 20 20 21 21 21 20 20 6 6 21 21 7 7 10 10 16 16 6 6 16 16 6 6 6 10 10 10 11 11 17 17 7 7 17 17 7 7 7 11 11 11 2 2 4 4 3 3 5 5 14 14 18 18 10 10 18 18 10 10 10 14 14 14 15 15 19 19 11 11 19 19 11 11 11 15 15 15 6 6 25 25 7 7 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 20 20 20 20 21 21 21 21 22 22 22 22 22 22 6 6 20 20 7 7 21 21 6 6 6 6 10 10 10 10 16 16 16 16 16 16 7 7 7 7 11 11 11 11 17 17 17 17 17 17 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 18 18 18 18 18 18 11 11 11 11 15 15 15 15 19 19 19 19 19 19 14 14 14 14 15 15 15 2 41 2 41 3 42 3 42 43 44 45 43 44 45 4 12 1 41 5 13 1 42 2 12 2 12 8 23 8 23 29 30 31 29 30 31 3 13 3 13 9 24 9 24 32 33 34 32 33 34 14 25 14 25 15 26 15 26 4 23 4 23 12 27 12 27 35 36 37 35 36 37 5 24 5 24 13 28 13 28 38 39 40 38 39 40 8 27 8 27 9 28 9 -174.9647 4.5666 1.0591 -179.4096 174.7939 -4.7579 -1.1591 179.2891 169.3048 48.1842 -70.6076 -14.7303 -135.8509 105.3573 -137.748 45.0469 -175.4595 5.0558 137.5079 -45.2843 175.2454 -5.2475 -178.9228 -1.6283 2.1364 179.4309 0.9117 -179.265 179.8387 -0.3381 -52.7367 65.4771 -173.9248 128.3532 -113.433 7.1651 178.8997 1.604 -2.182 -179.4778 -0.8869 179.2667 -179.7912 0.3624 52.8771 174.042 -65.3471 -128.236 -7.0711 113.5398 178.5855 0.6582 1.4075 -176.5197 -178.5882 -0.6588 -1.4071 176.5223 0.0745 -179.7482 178.3788 -1.4438 -0.3363 178.8548 -178.6237 0.5674 -74.4564 44.9956 165.5845 103.785 -136.763 -16.174 -0.0748 179.771 -178.3811 1.4648 0.3119 -178.8667 178.6012 -0.5774 74.5722 -165.4716 -44.881 -103.6713 16.2849 136.8755 -0.4104 -179.6045 177.5074 -1.6867 0.4349 179.6166 -177.4846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0371189136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22339999999986 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1.091877 13.378928 5.002978 7.102705 4.997601 5.942833 12.038660 2.363619 9.605312 5.536173 11.867377 5.881090 9.468630 8.962430 10.650082 1.777682 0.000000 4.514802 6.490399 2.904749 8.409024 2.158946 7.685320 2.882465 10.272119 4.443961 9.666174 3.214189 8.420369 4.191292 9.684669 4.817032 8.052062 1.094511 11.707531 5.686030 5.578454 3.713387 4.675561 10.318032 3.413814 8.158846 4.966696 10.338265 5.883869 7.870056 7.247983 8.962844 1.752951 1.771244 0.000000 8.400644 6.197693 10.626171 4.235610 12.803883 4.825034 11.640284 2.160864 13.937382 2.946869 13.869712 4.374229 11.707192 3.157669 12.884783 5.357892 13.013478 1.095483 15.254459 7.072635 9.398315 8.913731 2.960263 14.774962 5.225675 10.952860 3.340035 13.072826 5.948846 6.138998 5.196244 12.867285 14.056132 12.398941 0.000000 8.332238 6.222211 10.456018 4.117246 12.461365 4.840863 11.392616 2.162414 13.578156 2.760192 13.478715 4.518767 11.499253 3.341939 12.614119 5.151066 12.638809 1.093711 14.853211 6.967884 9.212953 8.991037 2.603209 14.328364 5.446577 10.842683 3.642570 12.835627 5.997985 5.678559 4.939617 12.619573 13.635826 11.922541 1.762626 0.000000 8.211875 6.243331 10.267369 4.606321 12.301267 4.852548 11.116753 2.162835 13.176965 3.425692 13.244271 4.047660 11.024139 2.661891 12.091042 5.940565 12.672450 1.092351 14.404495 6.842150 9.000290 8.992221 3.755520 14.169929 4.731600 10.249432 2.432577 12.179442 6.641756 6.505085 5.993799 12.653896 13.706528 12.069512 1.765363 1.768104 0.000000 8.406147 10.617903 6.197448 12.801685 4.236205 11.635479 4.824870 13.938157 2.160847 13.870000 2.947683 11.702986 4.373589 12.883578 3.156896 13.011171 5.359027 15.257306 1.095485 9.390997 7.072210 8.975550 14.776709 2.961842 10.946236 5.224809 13.072000 3.338819 12.857258 12.402039 14.055641 5.949187 5.198083 6.140767 16.014763 15.690242 15.221067 0.000000 8.212883 10.253676 6.243145 12.296615 4.606230 11.106925 4.852533 13.173718 2.162836 13.242326 3.425536 11.012618 4.047887 12.083346 2.662133 12.669905 5.940321 14.403767 1.092353 8.986674 6.841934 9.042663 14.170987 3.755230 10.232798 4.732080 12.170617 2.433055 12.642315 12.074099 13.707034 6.641797 5.993372 6.505061 15.216640 14.821302 14.267907 1.765351 0.000000 8.336208 10.445772 6.222236 12.458038 4.116827 11.384319 4.840855 13.573313 2.162431 13.476538 2.759609 11.487858 4.519217 12.604955 3.342421 12.639184 5.150207 14.849654 1.093705 9.201987 6.967360 9.049779 14.329189 2.602007 10.826700 5.447305 12.824403 3.643359 12.613542 11.928698 13.639247 5.996607 4.938001 5.679048 15.684632 15.172808 14.817204 1.762632 1.768106 0.000000 2.083221 2.091610 3.791424 3.806927 5.831671 2.595141 4.663883 4.881651 7.009981 4.763864 6.871950 2.767373 4.840504 4.011260 6.077272 4.488126 6.240856 6.296701 8.398590 1.095103 2.519661 3.413351 5.726135 7.794863 2.462272 4.297860 4.571056 6.498118 4.644811 4.233573 5.521172 6.248411 7.298858 5.779547 7.000540 6.753823 6.499893 9.124532 8.526962 8.831823 0.000000 2.077896 3.782274 2.087596 5.834089 3.798206 4.663682 2.588977 7.019517 4.874797 6.878853 4.755198 4.844262 2.764392 6.085838 4.006990 6.240223 4.478478 8.410666 6.289957 2.510054 1.095102 3.423847 7.802474 5.716603 4.299129 2.464218 6.508345 4.568632 6.238136 5.783737 7.300274 4.639452 5.510692 4.221280 9.133178 8.846230 8.541618 6.994158 6.494002 6.746192 2.146388 0.000000 2.077470 3.829071 2.383783 6.116879 4.459199 5.227197 3.713451 8.044569 6.468544 7.465038 5.800291 5.998034 4.655560 7.377761 5.960546 5.900190 4.244251 9.551689 7.956368 3.331784 2.535714 1.086599 8.225251 6.520159 5.690933 4.590374 8.066171 6.756625 5.293685 5.624206 6.911050 3.538833 5.235748 4.215888 9.957284 10.049032 9.993947 8.260389 8.500166 8.468255 4.154638 3.609757 0.000000 2.091158 2.616556 3.722202 4.768722 6.046780 3.919482 5.090862 6.653217 7.880326 6.074376 7.366406 4.732819 5.779582 6.056011 7.160134 4.667802 5.933370 8.135629 9.379154 2.661632 3.259984 1.089618 6.838269 8.162669 4.558891 5.416627 6.791110 7.809670 3.958047 4.689935 5.663188 5.303164 6.955191 5.751326 8.423474 8.702335 8.633263 9.752580 9.795719 9.931065 3.688872 4.093493 1.795755 0.000000 2.105072 2.905699 3.416156 4.832395 5.456411 4.260424 4.799181 7.032246 7.598162 6.223866 6.841874 5.346239 5.801572 6.635308 7.125907 4.332664 5.001699 8.524785 9.099111 2.828328 3.099158 1.092492 6.847661 7.492919 5.365306 5.718956 7.492034 7.937283 3.747526 3.975983 5.290832 4.453216 5.965843 4.580326 8.927070 8.891808 9.107269 9.534734 9.637860 9.472565 3.811682 3.993605 1.783969 1.769707 0.000000 C19H23N3 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 0 0 0 0 0 270.22339999999986 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0016,.8878,.6615;-2.3193,.8285,.5213;2.3276,.8417,.5205;-4.5549,.8035,-.4035;4.5598,.8051,-.4127;-3.4985,.1169,.2327;3.505,.1264,.2346;-5.9178,-1.2329,-.3179;5.9207,-1.2319,-.3109;-5.7333,.11,-.671;5.7365,.1075,-.6771;-3.6772,-1.2211,.6046;3.6834,-1.2079,.6195;-4.8693,-1.887,.3287;4.8738,-1.8782,.346;-4.3875,2.2474,-.8001;4.3923,2.2447,-.8245;-7.2284,-1.9277,-.5985;7.2296,-1.9311,-.5888;-1.1902,.2775,.3132;1.1976,.2919,.3184;-.0335,2.199,1.311;-6.5417,.636,-1.1718;6.5436,.6273,-1.1863;-2.887,-1.7323,1.1442;2.8945,-1.7124,1.1673;-4.9851,-2.9223,.6333;4.9893,-2.9105,.6606;-4.0549,2.847,.0514;-3.6236,2.3587,-1.5761;-5.3234,2.6617,-1.1807;4.0655,2.8547,.0219;5.3267,2.6533,-1.2147;3.6243,2.3486,-1.5974;-8.0057,-1.6003,.1007;-7.5869,-1.7079,-1.6081;-7.1341,-3.0117,-.5031;8.0091,-1.5989,.1056;7.1338,-3.0141,-.4839;7.5859,-1.7205,-1.6011;-1.0676,-.7036,-.1575;1.0787,-.6913,-.149;.966,2.4223,1.674;-.7535,2.1745,2.1285;-.3491,2.963,.5967; 0.7130754 0.0847845 0.0785806 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= 615 615 615 615 615 MxSgAt= 45 MxSgA2= 45. 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= 622 RedAO= T EigKep= 1.11D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 8.60D-07 NBFU= 620 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= 615 615 615 615 615 MxSgAt= 45 MxSgA2= 45. 1 5.82823554e-04 -3.17872382e-01 -2.48942321e-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 41 42 43 44 45 7 7 7 6 6 6 6 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 1 0.000254607 0.000026417 0.000918084 0.003793352 -0.007674584 0.004069390 -0.003683773 -0.007652333 0.004021157 0.001212703 -0.003119890 -0.000570645 -0.001243967 -0.003127674 -0.000568946 0.001150199 0.000457874 -0.000661813 -0.001171907 0.000481244 -0.000684141 0.002418291 0.000754623 -0.000844825 -0.002382016 0.000772484 -0.000868002 0.004165728 -0.002478420 -0.002112057 -0.004152388 -0.002477509 -0.002154468 -0.003241322 0.004672608 0.002664262 0.003243007 0.004612684 0.002735637 -0.000268280 0.005328811 0.001115288 0.000254710 0.005328012 0.001158576 0.001038540 -0.003871198 -0.001105429 -0.001048933 -0.003863385 -0.001160271 0.002650556 0.002187565 -0.000894078 -0.002677974 0.002126208 -0.000954088 -0.002903382 0.006726435 -0.003876130 0.002789485 0.006595475 -0.003521497 -0.001295028 -0.006924008 0.005251753 0.000945443 -0.000474453 -0.000472765 -0.000930338 -0.000469761 -0.000495765 -0.001059114 0.000060465 0.000368822 0.001066552 0.000059449 0.000364922 0.000218673 0.001361984 0.000241198 -0.000219956 0.001361333 0.000238243 -0.001357868 -0.000463363 0.001832669 -0.002023467 -0.000028718 -0.001151343 0.001978914 -0.000485165 -0.000632262 0.001307337 -0.000475444 0.001810055 -0.001968150 -0.000474558 -0.000640163 0.002022495 -0.000025791 -0.001162133 0.001602673 -0.000969478 0.001648723 0.000590929 -0.000965777 -0.002039795 -0.000425985 0.002053308 0.000227846 -0.001582266 -0.000826306 0.001749528 0.000483888 0.002067468 0.000161808 -0.000648218 -0.001042180 -0.001960123 -0.000056158 0.000516559 -0.000511654 -0.000008791 0.000603762 -0.000619494 -0.001723944 0.000128263 -0.000017088 0.001773055 0.000605381 0.000787774 0.001112088 -0.000998419 -0.001686759 0.007674584 0.002387467 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -902.415176551670 -902.415180451213 -0.000003899543 -902.415180167775 0.000000283438 -902.415180575445 -0.000000407670 -902.415180580913 -0.000000005468 -902.415180582036 -0.000000001124 -902.415180582232 -0.000000000196 -902.415180582230 0.000000000002 -902.415180582237 -0.000000000007 -902.415180582 9 8.982795761576e+02 -5.270027330862e+03 1.881715685484e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414735670 LenY= 1414320290 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) PT89764.400S Sat Aug 3 12:46:40 2024 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 41 42 43 44 45 N N N C C C C 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 H 0.234944 -0.058233 -0.025020 1.177287 1.096651 -1.517786 -1.387055 0.570166 0.565336 0.160933 0.165000 0.011178 -0.055628 -0.862176 -0.830001 -0.384553 -0.388947 -0.437058 -0.427372 -0.294990 -0.169082 -0.267073 0.105679 0.104993 0.109604 0.110785 0.111610 0.111870 0.152309 0.146680 0.130729 0.151048 0.131142 0.147931 0.162006 0.145512 0.134086 0.163586 0.134822 0.143372 0.100560 0.102828 0.190556 0.167886 0.163886 -0.00000 -14.37781 -14.31009 -14.31004 -10.26121 -10.25961 -10.20504 -10.20498 -10.20465 -10.17944 -10.17936 -10.17860 -10.17856 -10.17252 -10.17246 -10.16948 -10.16941 -10.16731 -10.16722 -10.16677 -10.16674 -10.16129 -10.16111 -1.01147 -0.94871 -0.91468 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1.71137 1.72247 1.72351 1.73155 1.74311 1.74519 1.74890 1.75870 1.76646 1.77422 1.77812 1.78680 1.79424 1.79954 1.80807 1.81056 1.82003 1.82189 1.83321 1.83951 1.84553 1.85246 1.86999 1.90090 1.90425 1.90964 1.92082 1.92475 1.92941 1.94147 1.94955 1.95930 1.96117 1.97815 1.98441 1.99620 1.99800 1.99945 2.00284 2.03170 2.03471 2.04235 2.04528 2.05387 2.06947 2.07527 2.09839 2.10400 2.11996 2.12199 2.14441 2.14944 2.17467 2.17679 2.18990 2.20255 2.20435 2.21253 2.22694 2.24881 2.26171 2.26881 2.27620 2.30195 2.30575 2.31877 2.31998 2.33602 2.36068 2.37960 2.38224 2.40699 2.41675 2.41756 2.44100 2.44243 2.45557 2.46055 2.46618 2.46692 2.47413 2.48939 2.50131 2.52414 2.53331 2.53816 2.54003 2.54263 2.54518 2.55114 2.55283 2.56340 2.56413 2.57081 2.58309 2.59495 2.60382 2.60882 2.62347 2.62802 2.63202 2.64079 2.64607 2.66908 2.67101 2.67945 2.69624 2.70766 2.71054 2.71485 2.71645 2.72572 2.72871 2.73378 2.73888 2.74048 2.75682 2.76090 2.76425 2.78197 2.79538 2.80250 2.81590 2.83363 2.84360 2.84425 2.84953 2.86877 2.87095 2.88565 2.88736 2.89734 2.90726 2.91139 2.92356 2.92494 2.94405 2.94643 2.96146 2.96885 2.97916 2.99010 3.00767 3.01357 3.02817 3.04582 3.08109 3.10710 3.11674 3.12775 3.15985 3.17395 3.20714 3.22224 3.22536 3.24223 3.24409 3.24653 3.38080 3.38627 3.41390 3.41927 3.51718 3.52602 3.56821 3.56879 3.57280 3.59394 3.65253 3.65892 3.67314 3.69284 3.70446 3.72604 3.73414 3.78056 3.79790 3.79924 3.80140 3.80185 3.83092 3.83151 3.85256 3.85997 3.87440 3.93634 3.94952 3.97033 4.03167 4.04590 4.08710 4.08944 4.17776 4.18328 4.31003 4.31207 4.36293 4.36379 4.46135 4.46562 4.85578 4.85842 4.87545 4.90107 5.17526 5.37847 23.60351 23.61325 23.92103 23.92552 23.92608 23.93630 23.93633 23.95505 23.96029 23.97634 23.97794 23.98656 23.98793 24.06095 24.06105 24.10550 24.10613 24.18404 24.18444 35.54911 35.70594 35.74441 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 41 42 43 44 45 N N N C C C C 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 H 0.231880 -0.055986 -0.025047 1.109708 1.088973 -1.519573 -1.463927 0.593167 0.573172 0.122500 0.155345 0.031941 -0.036519 -0.786496 -0.784158 -0.404192 -0.391821 -0.454878 -0.441349 -0.280906 -0.152888 -0.269603 0.107197 0.106821 0.112287 0.113156 0.113643 0.113635 0.153688 0.148608 0.132264 0.152592 0.132528 0.149253 0.164167 0.143985 0.135614 0.164248 0.135659 0.143967 0.105077 0.106995 0.191123 0.168774 0.165373 -0.00000 1.04697140e-03 -3.33098081e-01 -2.69984866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0027 -0.8467 -0.6862 1.0898 -128.8207 -126.6114 -136.0751 -0.0517 -0.0271 -2.9365 1.6818 3.8910 -5.5727 -0.0517 -0.0271 -2.9365 0.2846 1.8147 2.5133 -0.2104 -20.0161 -46.8366 -0.1384 8.1942 9.1213 -0.0334 -15577.8992 -1838.5337 -518.7860 -0.6225 -0.7773 -0.4247 -6.4101 -2.3352 9.6122 -2939.7170 -2911.9680 -398.3756 -65.2876 1.3240 -0.5673 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -902.4151806 6.85E-9 3.955E-6 1.2503165,3.2031489,-4.4534654,-0.0357767,0.0233987,1.577035 C01 [X(C19H23N3)] -0.0009497 0.3097689 -0.2964617 -0.000000318 0.000003914 0.000007806 0.000008205 0.000000229 -0.000006235 -0.000010631 0.000000958 -0.000009342 0.000006132 0.000009214 0.000000116 -0.000008114 0.000009525 -0.000000153 -0.000000319 -0.000001985 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0011,-.8612,.7499;2.3188,-.8146,.6051;-2.3281,-.826,.6058;4.5543,-.8665,-.3187;-4.5603,-.8653,-.3271;3.4982,-.1295,.259;-3.5053,-.1361,.2621;5.918,1.1695,-.4011;-5.9206,1.1737,-.393;5.733,-.1978,-.6425;-5.7369,-.1913,-.6479;3.6774,1.2344,.5195;-3.6831,1.2254,.536;4.8699,1.875,.1897;-4.8733,1.8714,.2084;4.3864,-2.3381,-.5953;-4.3935,-2.334,-.6192;7.2289,1.8383,-.7379;-7.2292,1.8481,-.7274;1.1899,-.2821,.3525;-1.1979,-.295,.3591;.0326,-2.1145,1.505;6.5411,-.7635,-1.0984;-6.5442,-.7509,-1.1126;2.8875,1.7886,1.0153;-2.894,1.773,1.0404;4.986,2.9318,.4081;-4.9883,2.9261,.437;4.0536,-2.8655,.3027;3.6223,-2.5125,-1.3594;5.322,-2.7826,-.9406;-4.0669,-2.8724,.2745;-5.328,-2.773,-.9743;-3.6256,-2.5014,-1.3809;8.0061,1.5692,-.0142;7.5871,1.5362,-1.726;7.1349,2.9266,-.7319;-8.0087,1.5745,-.008;-7.133,2.9361,-.7119;-7.5856,1.5552,-1.719;1.0676,.6571,-.1973;-1.0787,.6464,-.1876;-.967,-2.3068,1.8852;.7527,-2.0231,2.3177;.3478,-2.9348,.8559; Gaussian 16 GINC-HAMILTON08 ALCAMI Optimization Amitraz CONF1 gas EM64L-G16RevC.01 129 C1[X(C19H23N3)] 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 0 0 0 0 0 270.22339999999986 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0011,-.8612,.7499;2.3188,-.8146,.6051;-2.3281,-.826,.6058;4.5543,-.8665,-.3187;-4.5603,-.8653,-.3271;3.4982,-.1295,.259;-3.5053,-.1361,.2621;5.918,1.1695,-.4011;-5.9206,1.1737,-.393;5.733,-.1978,-.6425;-5.7369,-.1913,-.6479;3.6774,1.2344,.5195;-3.6831,1.2254,.536;4.8699,1.875,.1897;-4.8733,1.8714,.2084;4.3864,-2.3381,-.5953;-4.3935,-2.334,-.6192;7.2289,1.8383,-.7379;-7.2292,1.8481,-.7274;1.1899,-.2821,.3525;-1.1979,-.295,.3591;.0326,-2.1145,1.505;6.5411,-.7635,-1.0984;-6.5442,-.7509,-1.1126;2.8875,1.7886,1.0153;-2.894,1.773,1.0404;4.986,2.9318,.4081;-4.9883,2.9261,.437;4.0536,-2.8655,.3027;3.6223,-2.5125,-1.3594;5.322,-2.7826,-.9406;-4.0669,-2.8724,.2745;-5.328,-2.773,-.9743;-3.6256,-2.5014,-1.3809;8.0061,1.5692,-.0142;7.5871,1.5362,-1.726;7.1349,2.9266,-.7319;-8.0087,1.5745,-.008;-7.133,2.9361,-.7119;-7.5856,1.5552,-1.719;1.0676,.6571,-.1973;-1.0787,.6464,-.1876;-.967,-2.3068,1.8852;.7527,-2.0231,2.3177;.3478,-2.9348,.8559; Optimization Amitraz CONF1 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 41 42 43 44 45 14 14 14 12 12 12 12 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 1 14.0030740 14.0030740 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 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 1.0078250 2 2 2 0 0 0 0 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 1 4.5500000 4.5500000 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 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 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 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 22 22 22 20 21 22 6 20 7 21 6 10 16 7 11 17 12 13 10 14 18 11 15 19 23 24 14 25 15 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3808 1.3824 1.4636 1.4072 1.2734 1.4071 1.2728 1.4114 1.3933 1.5067 1.4114 1.3933 1.5067 1.4001 1.4001 1.4007 1.3948 1.5097 1.4007 1.3948 1.5097 1.0867 1.0867 1.3932 1.0849 1.3932 1.0849 1.0853 1.0853 1.0932 1.0946 1.0919 1.0933 1.0919 1.0945 1.0955 1.0937 1.0924 1.0955 1.0924 1.0937 1.0951 1.0951 1.0866 1.0896 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 20 20 21 6 7 6 6 10 7 7 11 2 2 4 3 3 5 10 10 14 11 11 15 4 4 8 5 5 9 6 6 14 7 7 15 8 8 12 9 9 13 4 4 4 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 9 9 9 38 38 39 1 1 2 1 1 3 1 1 1 43 43 44 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 22 22 20 21 10 16 16 11 17 17 4 12 12 5 13 13 14 18 18 15 19 19 8 23 23 9 24 24 14 25 25 15 26 26 12 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 2 41 41 3 42 42 43 44 45 44 45 45 119.5787 119.2813 121.0178 119.3852 119.4064 118.5202 120.114 121.3571 118.5156 120.1181 121.3573 118.2692 122.3939 119.2788 118.2974 122.3593 119.2853 117.8716 120.5804 121.5255 117.8705 120.581 121.5261 122.6974 118.472 118.8303 122.7002 118.4691 118.8305 120.8922 119.3073 119.7681 120.8882 119.2996 119.7799 120.721 119.8247 119.4494 120.722 119.826 119.447 110.7505 111.1965 111.111 106.5041 108.9139 108.2098 110.7746 111.1116 111.2032 108.8823 106.4965 108.2159 111.0892 111.3219 111.4392 107.2491 107.5882 107.9592 111.0877 111.4391 111.3236 107.5868 107.25 107.9596 122.0585 114.0819 123.8578 122.9891 113.5033 123.5061 108.1935 109.0985 110.0371 111.2119 109.9046 108.3889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 21 22 22 20 20 22 22 20 20 20 21 21 21 20 20 6 6 21 21 7 7 10 10 16 16 6 6 16 16 6 6 6 10 10 10 11 11 17 17 7 7 17 17 7 7 7 11 11 11 2 2 4 4 3 3 5 5 14 14 18 18 10 10 18 18 10 10 10 14 14 14 15 15 19 19 11 11 19 19 11 11 11 15 15 15 6 6 25 25 7 7 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 20 20 20 20 21 21 21 21 22 22 22 22 22 22 6 6 20 20 7 7 21 21 6 6 6 6 10 10 10 10 16 16 16 16 16 16 7 7 7 7 11 11 11 11 17 17 17 17 17 17 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 18 18 18 18 18 18 11 11 11 11 15 15 15 15 19 19 19 19 19 19 14 14 14 14 15 15 15 15 2 41 2 41 3 42 3 42 43 44 45 43 44 45 4 12 1 41 5 13 1 42 2 12 2 12 8 23 8 23 29 30 31 29 30 31 3 13 3 13 9 24 9 24 32 33 34 32 33 34 14 25 14 25 15 26 15 26 4 23 4 23 12 27 12 27 35 36 37 35 36 37 5 24 5 24 13 28 13 28 38 39 40 38 39 40 8 27 8 27 9 28 9 28 -174.9647 4.5666 1.0591 -179.4096 174.7939 -4.7579 -1.1591 179.2891 169.3048 48.1842 -70.6076 -14.7303 -135.8509 105.3573 -137.748 45.0469 -175.4595 5.0558 137.5079 -45.2843 175.2454 -5.2475 -178.9228 -1.6283 2.1364 179.4309 0.9117 -179.265 179.8387 -0.3381 -52.7367 65.4771 -173.9248 128.3532 -113.433 7.1651 178.8997 1.604 -2.182 -179.4778 -0.8869 179.2667 -179.7912 0.3624 52.8771 174.042 -65.3471 -128.236 -7.0711 113.5398 178.5855 0.6582 1.4075 -176.5197 -178.5882 -0.6588 -1.4071 176.5223 0.0745 -179.7482 178.3788 -1.4438 -0.3363 178.8548 -178.6237 0.5674 -74.4564 44.9956 165.5845 103.785 -136.763 -16.174 -0.0748 179.771 -178.3811 1.4648 0.3119 -178.8667 178.6012 -0.5774 74.5722 -165.4716 -44.881 -103.6713 16.2849 136.8755 -0.4104 -179.6045 177.5074 -1.6867 0.4349 179.6166 -177.4846 1.697 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00008 0.00017 0.00126 0.00127 0.00615 0.00887 0.00906 0.01092 0.01243 0.01541 0.01542 0.01601 0.01603 0.01735 0.01736 0.01895 0.01897 0.02050 0.02050 0.02272 0.02274 0.02507 0.02509 0.02655 0.02656 0.02758 0.02760 0.03425 0.03471 0.04827 0.05343 0.05637 0.05638 0.05683 0.05684 0.05774 0.05778 0.05886 0.05887 0.05934 0.06087 0.11590 0.11596 0.11992 0.11993 0.12056 0.12060 0.12229 0.12232 0.12649 0.12651 0.12880 0.13487 0.14399 0.14450 0.14466 0.14530 0.14532 0.14552 0.14554 0.15287 0.15296 0.17551 0.17826 0.18252 0.18262 0.18871 0.18932 0.19211 0.19217 0.19350 0.19375 0.19805 0.19983 0.21051 0.21124 0.22287 0.22711 0.23151 0.23241 0.24148 0.27747 0.30427 0.30506 0.31413 0.31416 0.31836 0.31843 0.32675 0.32679 0.32860 0.32866 0.33041 0.33163 0.33327 0.33330 0.33409 0.33644 0.33649 0.34112 0.34127 0.34222 0.34262 0.34263 0.34960 0.34979 0.35167 0.35289 0.35296 0.35391 0.35394 0.36787 0.37781 0.37912 0.41182 0.41780 0.41834 0.44281 0.44534 0.45845 0.46230 0.46311 0.46561 0.46823 0.50290 0.50298 0.72587 0.73660 Angle between quadratic step and forces= 83.37 degrees. 1 2 3 0.00319455 0.00001294 0.00000000 0.00001249 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.60930 2.61231 2.76578 2.65923 2.40647 2.65907 2.40520 2.66716 2.63299 2.84731 2.66711 2.63296 2.84728 2.64586 2.64581 2.64692 2.63578 2.85286 2.64694 2.63573 2.85286 2.05355 2.05354 2.63274 2.05012 2.63280 2.05011 2.05101 2.05101 2.06592 2.06842 2.06336 2.06604 2.06335 2.06833 2.07016 2.06681 2.06424 2.07017 2.06425 2.06680 2.06944 2.06944 2.05338 2.05908 2.06451 2.08704 2.08185 2.11216 2.08366 2.08404 2.06857 2.09638 2.11808 2.06849 2.09646 2.11808 2.06419 2.13618 2.08181 2.06468 2.13557 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0.00007 0.00002 0.00003 -0.00005 -0.00004 0.00051 0.00051 0.00048 0.00058 0.00059 0.00056 0.00004 0.00002 0.00003 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00024 0.00022 0.00024 0.00024 0.00022 0.00023 0.00009 0.00005 -0.00000 -0.00004 -0.00004 -0.00006 -0.00002 -0.00004 -0.00004 -0.00005 -0.00038 -0.00039 0.00004 0.00006 0.00038 0.00039 -0.00614 -0.00609 -0.00599 -0.00648 -0.00644 -0.00634 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00004 0.00002 2.60927 2.61234 2.76580 2.65921 2.40649 2.65904 2.40519 2.66712 2.63302 2.84733 2.66712 2.63295 2.84730 2.64591 2.64581 2.64685 2.63582 2.85287 2.64693 2.63572 2.85287 2.05354 2.05354 2.63267 2.05012 2.63278 2.05011 2.05101 2.05100 2.06590 2.06842 2.06335 2.06603 2.06333 2.06831 2.07018 2.06676 2.06425 2.07016 2.06424 2.06679 2.06942 2.06942 2.05332 2.05921 2.06441 2.08711 2.08147 2.11255 2.08374 2.08412 2.06859 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0.01154 0.02457 -3.08089 -3.11699 -0.01156 -0.02458 3.08085 0.00126 -3.13725 3.11292 -0.02559 -0.00583 3.12166 -3.11720 0.01030 -1.30565 0.77923 2.88401 1.80491 -2.39340 -0.28863 -0.00131 3.13758 -3.11333 0.02556 0.00544 -3.12180 3.11717 -0.01007 1.30152 -2.88804 -0.78333 -1.80941 0.28422 2.38893 -0.00718 -3.13473 3.09811 -0.02943 0.00761 3.13490 -3.09766 0.02964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.020816 0.003194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.975782e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 644 A 622 A 622 976 644 79 79 1587.6539311826 45 45 45 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 -0.0370425442 0.000000 2.322682 0.000000 2.333857 4.646843 0.000000 4.676920 2.419419 6.944264 0.000000 4.686841 6.942171 2.419682 9.114621 0.000000 3.606455 1.407204 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0.7130754 0.0847845 0.0785806 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= 622 RedAO= T EigKep= 1.11D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 8.60D-07 NBFU= 620 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= 615 615 615 615 615 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -902.415180582263 -902.415180582 1 8.982795774536e+02 -5.270027332203e+03 1.881715685529e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414735670 LenY= 1414320290 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 14076 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 690000000 NMat= 135 IRICut= 337 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 67.07% of shell-pairs survive, threshold= 0.20 IRatSp=67. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.27D-14 1.00D-09 XBig12= 5.06D+02 1.58D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.27D-14 1.00D-09 XBig12= 7.90D+01 1.48D+00. 135 vectors produced by pass 2 Test12= 4.27D-14 1.00D-09 XBig12= 6.71D-01 7.90D-02. 135 vectors produced by pass 3 Test12= 4.27D-14 1.00D-09 XBig12= 2.44D-03 4.32D-03. 135 vectors produced by pass 4 Test12= 4.27D-14 1.00D-09 XBig12= 6.75D-06 1.84D-04. 110 vectors produced by pass 5 Test12= 4.27D-14 1.00D-09 XBig12= 1.05D-08 7.04D-06. 37 vectors produced by pass 6 Test12= 4.27D-14 1.00D-09 XBig12= 1.23D-11 3.01D-07. 3 vectors produced by pass 7 Test12= 4.27D-14 1.00D-09 XBig12= 1.45D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 825 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.974 -0.727 254.562 -0.375 -12.809 165.346 544.063 -0.946 400.986 -0.563 -26.167 266.434 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT66054.600S Sat Aug 3 15:05:02 2024 -14.37781 -14.31009 -14.31004 -10.26121 -10.25961 -10.20504 -10.20498 -10.20465 -10.17944 -10.17936 -10.17860 -10.17856 -10.17252 -10.17246 -10.16948 -10.16941 -10.16731 -10.16722 -10.16677 -10.16674 -10.16129 -10.16111 -1.01147 -0.94871 -0.91468 -0.85585 -0.84928 -0.78376 -0.77883 -0.76128 -0.75715 -0.73858 -0.70795 -0.68979 -0.68798 -0.67835 -0.64307 -0.61355 -0.60207 -0.57813 -0.57587 -0.56308 -0.53276 -0.53242 -0.50968 -0.48672 -0.47785 -0.47175 -0.46097 -0.45350 -0.44971 -0.43257 -0.43225 -0.42353 -0.42322 -0.41289 -0.41257 -0.41045 -0.41028 -0.40618 -0.39801 -0.39758 -0.38771 -0.38157 -0.37617 -0.36552 -0.35573 -0.35206 -0.34955 -0.34402 -0.34231 -0.32823 -0.30264 -0.28600 -0.26253 -0.24841 -0.24793 -0.22388 -0.21072 -0.04352 -0.01740 -0.01170 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2.30575 2.31877 2.31998 2.33602 2.36068 2.37960 2.38224 2.40699 2.41675 2.41756 2.44100 2.44243 2.45557 2.46055 2.46618 2.46692 2.47413 2.48939 2.50131 2.52414 2.53331 2.53816 2.54003 2.54263 2.54518 2.55114 2.55283 2.56340 2.56413 2.57081 2.58309 2.59495 2.60382 2.60882 2.62347 2.62802 2.63202 2.64079 2.64607 2.66908 2.67100 2.67945 2.69624 2.70766 2.71054 2.71485 2.71645 2.72572 2.72871 2.73378 2.73888 2.74048 2.75682 2.76090 2.76425 2.78197 2.79538 2.80250 2.81590 2.83363 2.84360 2.84425 2.84953 2.86877 2.87095 2.88565 2.88736 2.89734 2.90726 2.91139 2.92356 2.92494 2.94405 2.94643 2.96146 2.96885 2.97916 2.99010 3.00767 3.01357 3.02817 3.04582 3.08109 3.10710 3.11674 3.12775 3.15985 3.17395 3.20714 3.22224 3.22536 3.24223 3.24409 3.24653 3.38080 3.38627 3.41390 3.41927 3.51718 3.52602 3.56821 3.56879 3.57280 3.59394 3.65253 3.65892 3.67314 3.69284 3.70446 3.72604 3.73414 3.78056 3.79790 3.79924 3.80140 3.80185 3.83092 3.83151 3.85256 3.85997 3.87440 3.93634 3.94952 3.97033 4.03167 4.04590 4.08710 4.08944 4.17776 4.18328 4.31003 4.31207 4.36293 4.36379 4.46135 4.46562 4.85578 4.85842 4.87545 4.90107 5.17526 5.37847 23.60351 23.61325 23.92103 23.92552 23.92608 23.93630 23.93633 23.95505 23.96029 23.97634 23.97794 23.98656 23.98793 24.06095 24.06105 24.10550 24.10613 24.18404 24.18444 35.54911 35.70594 35.74441 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 41 42 43 44 45 N N N C C C C 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 H 0.231880 -0.055986 -0.025047 1.109708 1.088973 -1.519573 -1.463927 0.593166 0.573172 0.122500 0.155345 0.031941 -0.036519 -0.786496 -0.784158 -0.404192 -0.391821 -0.454878 -0.441349 -0.280905 -0.152888 -0.269603 0.107197 0.106821 0.112287 0.113156 0.113643 0.113635 0.153688 0.148608 0.132264 0.152592 0.132528 0.149253 0.164167 0.143985 0.135614 0.164248 0.135659 0.143967 0.105077 0.106995 0.191123 0.168774 0.165373 -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 19 20 21 22 N N N C C C C C C C C C C C C C C C C C C C 0.231880 -0.055986 -0.025047 1.109708 1.088973 -1.519573 -1.463927 0.593166 0.573172 0.229697 0.262166 0.144228 0.076637 -0.672852 -0.670523 0.030369 0.042552 -0.011111 0.002525 -0.175828 -0.045893 0.255668 0.00000 1.04755548e-03 -3.33097944e-01 -2.69985687e-01 4.46973631e+02 -7.27075882e-01 2.54561637e+02 -3.74852636e-01 -1.28093036e+01 1.65346108e+02 -5.9271 -1.0683 -0.0008 -0.0006 -0.0001 1.4845 18.9856 22.1583 29.0039 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9596 22.1567 29.0039 32.6652 33.2815 55.2433 61.5954 74.5470 82.4682 126.3689 131.5909 132.2338 149.2408 183.0327 184.8894 201.0701 201.3789 258.9379 271.3366 292.4648 294.4902 316.8544 349.0015 351.2943 390.7033 407.5504 449.3461 457.3454 470.8950 472.5076 507.3517 512.2147 549.3393 574.6605 577.7722 587.1575 608.0555 674.2021 731.6326 734.4476 742.3730 745.5515 823.7416 825.1220 829.8621 883.5581 893.5822 893.6204 903.5576 948.6577 950.7235 952.0812 952.1508 972.9341 988.5861 1006.0861 1006.3344 1036.8605 1037.0950 1059.0126 1059.0975 1060.7233 1061.0730 1099.6641 1147.4468 1149.5670 1151.1094 1185.6570 1186.1926 1229.2828 1249.9700 1261.0519 1267.1299 1307.7074 1309.9698 1318.1808 1323.5531 1325.5417 1364.1059 1414.5056 1414.6657 1416.9477 1417.0540 1428.6286 1431.0318 1435.7321 1436.9149 1449.5736 1477.2110 1477.4023 1486.6984 1487.5936 1488.1625 1491.2969 1491.8086 1500.1390 1500.2404 1509.8049 1530.1628 1534.5533 1605.2417 1605.2645 1640.7183 1645.7214 1676.2462 1725.8310 3015.6793 3015.7515 3022.9048 3023.1290 3036.8550 3047.3108 3052.3843 3066.9002 3066.9224 3073.5314 3073.5752 3094.8414 3094.8483 3102.0066 3102.1843 3114.0592 3141.7536 3141.8263 3151.2777 3151.3771 3167.3422 3170.3102 3170.4030 3.3777 3.2770 3.9819 1.0676 1.0831 1.2427 4.0252 2.6093 3.8047 3.3394 1.1075 1.0654 3.4714 4.8864 4.6499 2.7655 2.7378 2.9735 4.2530 2.6806 2.7235 2.6559 3.6725 3.5243 4.4028 3.4675 3.0724 3.1938 4.5289 3.6302 3.8139 4.8965 5.4381 3.4892 3.4574 3.8093 4.0948 4.1306 5.5678 5.5702 3.2226 3.1461 2.2552 1.4911 2.3258 3.9008 1.2907 1.2898 3.8636 2.4027 3.0554 1.4737 1.6416 1.4925 1.5174 1.4712 1.4736 1.5057 1.5051 1.5105 1.5106 1.5353 1.5353 1.9282 2.0448 1.6589 1.5728 1.5160 1.5254 2.2211 2.1938 3.4140 4.5738 2.3687 2.2246 1.5359 2.4518 2.5957 5.5288 1.2368 1.2378 1.2539 1.2492 1.3207 1.9664 2.4893 2.3881 1.2600 1.0456 1.0464 1.0753 1.0687 1.0556 1.1154 1.1044 1.2256 1.2340 1.1643 2.3326 2.4158 6.0795 6.0728 5.8596 5.6685 6.6705 7.4928 1.0388 1.0388 1.0371 1.0369 1.0872 1.0416 1.0837 1.0975 1.0975 1.0979 1.0977 1.1014 1.1014 1.1028 1.1028 1.0994 1.0898 1.0898 1.0871 1.0871 1.1042 1.0941 1.0941 0.0007 0.0009 0.0020 0.0007 0.0007 0.0022 0.0090 0.0085 0.0152 0.0314 0.0113 0.0110 0.0456 0.0964 0.0937 0.0659 0.0654 0.1175 0.1845 0.1351 0.1392 0.1571 0.2636 0.2563 0.3960 0.3393 0.3655 0.3936 0.5917 0.4775 0.5784 0.7569 0.9669 0.6789 0.6800 0.7737 0.8920 1.1062 1.7560 1.7703 1.0464 1.0303 0.9016 0.5981 0.9437 1.7942 0.6072 0.6068 1.8585 1.2740 1.6272 0.7871 0.8769 0.8324 0.8737 0.8774 0.8793 0.9537 0.9538 0.9981 0.9983 1.0178 1.0184 1.3738 1.5862 1.2916 1.2279 1.2556 1.2646 1.9775 2.0195 3.1987 4.3268 2.3866 2.2492 1.5724 2.5306 2.6872 6.0615 1.4580 1.4595 1.4833 1.4779 1.5882 2.3726 3.0233 2.9051 1.5599 1.3443 1.3457 1.4003 1.3934 1.3773 1.4615 1.4481 1.6250 1.6363 1.5637 3.2179 3.3518 9.2299 9.2201 9.2937 9.0455 11.0430 13.1490 5.5661 5.5663 5.5837 5.5836 5.9075 5.6990 5.9487 6.0823 6.0822 6.1106 6.1097 6.2153 6.2153 6.2522 6.2531 6.2815 6.3379 6.3381 6.3602 6.3607 6.5263 6.4787 6.4791 0.0192 0.0336 0.1562 0.0201 0.4183 0.4371 0.1128 0.0536 0.2457 2.2659 0.2097 0.2544 4.9099 1.1121 1.0927 0.9867 4.4259 0.7251 7.0098 4.2999 0.2410 0.9013 11.1859 13.1545 0.6016 3.4417 9.4379 0.4816 9.1812 1.7265 5.5628 5.6628 0.6160 2.0483 5.2793 1.6299 4.5622 2.0400 0.6116 0.0106 2.4724 0.2062 34.5072 37.2773 16.9328 6.8194 1.8753 8.5744 0.8462 6.1860 1.7530 1.3022 0.8764 19.3678 5.9007 7.5978 4.2000 3.6750 5.8232 18.0301 1.3520 2.5184 4.5019 648.7491 6.1708 4.9240 0.5037 0.0517 3.8699 203.7387 10.3108 8.0461 20.7194 5.6295 17.5981 115.3793 2.3554 108.6044 54.7413 0.7353 0.5410 0.2542 3.1896 1.5057 41.0507 0.6459 5.6024 23.0755 7.9638 12.1362 8.8303 7.3152 4.3765 4.7617 3.9395 13.5172 21.1583 69.8769 25.1060 102.1557 6.0721 0.3184 461.3432 5.1113 1830.4361 17.0631 90.6184 13.6928 18.8399 33.8132 1.3313 40.7723 18.7745 9.8608 28.5079 10.4022 20.4121 1.1389 33.5004 32.0160 17.1637 11.9249 39.8205 19.3522 20.4805 13.4168 0.7634 4.1366 22.3473 -0.00 0.05 -0.13 -0.00 0.00 -0.06 0.01 0.01 -0.06 -0.05 0.01 0.07 0.05 0.00 0.05 -0.00 -0.00 -0.03 0.01 0.00 -0.03 -0.01 -0.02 0.04 0.01 -0.03 0.06 -0.06 0.00 0.11 0.05 -0.01 0.09 0.05 -0.03 -0.09 -0.04 -0.01 -0.06 0.04 -0.04 -0.06 -0.04 -0.03 -0.02 -0.11 0.04 0.15 0.10 0.02 0.08 -0.01 -0.03 0.09 0.01 -0.04 0.11 0.00 0.03 -0.11 0.00 0.04 -0.10 -0.02 0.03 -0.11 -0.10 0.01 0.18 0.09 -0.01 0.14 0.09 -0.05 -0.17 -0.07 -0.02 -0.11 0.08 -0.06 -0.11 -0.07 -0.04 -0.04 -0.07 -0.01 0.16 -0.15 0.10 0.11 -0.14 0.04 0.23 0.08 -0.00 0.09 0.13 0.01 0.14 0.14 0.06 0.05 0.04 -0.13 0.19 -0.11 0.07 0.14 0.03 -0.04 -0.04 -0.03 -0.11 0.19 -0.02 -0.04 0.03 0.10 0.02 0.15 0.01 0.04 -0.13 0.00 0.04 -0.12 0.03 0.13 -0.30 0.14 -0.04 0.03 -0.24 0.00 -0.05 -0.00 0.01 -0.02 -0.00 0.02 -0.03 -0.00 -0.02 0.01 0.01 -0.03 -0.08 0.03 0.03 0.09 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 0.06 -0.01 -0.00 -0.04 0.01 -0.04 -0.04 0.03 0.03 0.07 -0.02 0.04 0.09 -0.04 -0.05 -0.11 -0.02 0.03 0.12 -0.04 -0.04 -0.13 0.03 -0.06 -0.18 0.07 0.07 0.22 -0.01 -0.02 0.09 -0.01 0.00 -0.06 -0.01 0.01 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0011,-.8612,.7499;2.3188,-.8146,.6051;-2.3281,-.826,.6058;4.5543,-.8665,-.3187;-4.5603,-.8653,-.3271;3.4982,-.1295,.259;-3.5053,-.1361,.2621;5.918,1.1695,-.4011;-5.9206,1.1737,-.393;5.733,-.1978,-.6425;-5.7369,-.1913,-.6479;3.6774,1.2344,.5195;-3.6831,1.2254,.536;4.8699,1.875,.1897;-4.8733,1.8714,.2084;4.3864,-2.3381,-.5953;-4.3935,-2.334,-.6192;7.2289,1.8383,-.7379;-7.2292,1.8481,-.7274;1.1899,-.2821,.3525;-1.1979,-.295,.3591;.0326,-2.1145,1.505;6.5411,-.7635,-1.0984;-6.5442,-.7509,-1.1126;2.8875,1.7886,1.0153;-2.894,1.773,1.0404;4.986,2.9318,.4081;-4.9883,2.9261,.437;4.0536,-2.8655,.3027;3.6223,-2.5125,-1.3594;5.322,-2.7826,-.9406;-4.0669,-2.8724,.2745;-5.328,-2.773,-.9743;-3.6256,-2.5014,-1.3809;8.0061,1.5692,-.0142;7.5871,1.5362,-1.726;7.1349,2.9266,-.7319;-8.0087,1.5745,-.008;-7.133,2.9361,-.7119;-7.5856,1.5552,-1.719;1.0676,.6571,-.1973;-1.0787,.6464,-.1876;-.967,-2.3068,1.8852;.7527,-2.0231,2.3177;.3478,-2.9348,.8559; Gaussian 16 3-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H23N3)] 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 0 0 0 0 0 270.22339999999986 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0011,-.8612,.7499;2.3188,-.8146,.6051;-2.3281,-.826,.6058;4.5543,-.8665,-.3187;-4.5603,-.8653,-.3271;3.4982,-.1295,.259;-3.5053,-.1361,.2621;5.918,1.1695,-.4011;-5.9206,1.1737,-.393;5.733,-.1978,-.6425;-5.7369,-.1913,-.6479;3.6774,1.2344,.5195;-3.6831,1.2254,.536;4.8699,1.875,.1897;-4.8733,1.8714,.2084;4.3864,-2.3381,-.5953;-4.3935,-2.334,-.6192;7.2289,1.8383,-.7379;-7.2292,1.8481,-.7274;1.1899,-.2821,.3525;-1.1979,-.295,.3591;.0326,-2.1145,1.505;6.5411,-.7635,-1.0984;-6.5442,-.7509,-1.1126;2.8875,1.7886,1.0153;-2.894,1.773,1.0404;4.986,2.9318,.4081;-4.9883,2.9261,.437;4.0536,-2.8655,.3027;3.6223,-2.5125,-1.3594;5.322,-2.7826,-.9406;-4.0669,-2.8724,.2745;-5.328,-2.773,-.9743;-3.6256,-2.5014,-1.3809;8.0061,1.5692,-.0142;7.5871,1.5362,-1.726;7.1349,2.9266,-.7319;-8.0087,1.5745,-.008;-7.133,2.9361,-.7119;-7.5856,1.5552,-1.719;1.0676,.6571,-.1973;-1.0787,.6464,-.1876;-.967,-2.3068,1.8852;.7527,-2.0231,2.3177;.3478,-2.9348,.8559; 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 Amitraz CONF1 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 41 42 43 44 45 14 14 14 12 12 12 12 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 1 14.0030740 14.0030740 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 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 1.0078250 2 2 2 0 0 0 0 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 1 4.5500000 4.5500000 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 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3.713387 4.675561 10.318032 3.413814 8.158846 4.966696 10.338265 5.883869 7.870056 7.247983 8.962844 1.752951 1.771244 0.000000 8.400644 6.197693 10.626171 4.235610 12.803883 4.825034 11.640284 2.160864 13.937382 2.946869 13.869712 4.374229 11.707192 3.157669 12.884783 5.357892 13.013478 1.095483 15.254459 7.072635 9.398315 8.913731 2.960263 14.774962 5.225675 10.952860 3.340035 13.072826 5.948846 6.138998 5.196244 12.867285 14.056132 12.398941 0.000000 8.332238 6.222211 10.456018 4.117246 12.461365 4.840863 11.392616 2.162414 13.578156 2.760192 13.478715 4.518767 11.499253 3.341939 12.614119 5.151066 12.638809 1.093711 14.853211 6.967884 9.212953 8.991037 2.603209 14.328364 5.446577 10.842683 3.642570 12.835627 5.997985 5.678559 4.939617 12.619573 13.635826 11.922541 1.762626 0.000000 8.211875 6.243331 10.267369 4.606321 12.301267 4.852548 11.116753 2.162835 13.176965 3.425692 13.244271 4.047660 11.024139 2.661891 12.091042 5.940565 12.672450 1.092351 14.404495 6.842150 9.000290 8.992221 3.755520 14.169929 4.731600 10.249432 2.432577 12.179442 6.641756 6.505085 5.993799 12.653896 13.706528 12.069512 1.765363 1.768104 0.000000 8.406147 10.617903 6.197448 12.801685 4.236205 11.635479 4.824870 13.938157 2.160847 13.870000 2.947683 11.702986 4.373589 12.883578 3.156896 13.011171 5.359027 15.257306 1.095485 9.390997 7.072210 8.975550 14.776709 2.961842 10.946236 5.224809 13.072000 3.338819 12.857258 12.402039 14.055641 5.949187 5.198083 6.140767 16.014763 15.690242 15.221067 0.000000 8.212883 10.253676 6.243145 12.296615 4.606230 11.106925 4.852533 13.173718 2.162836 13.242326 3.425536 11.012618 4.047887 12.083346 2.662133 12.669905 5.940321 14.403767 1.092353 8.986674 6.841934 9.042663 14.170987 3.755230 10.232798 4.732080 12.170617 2.433055 12.642315 12.074099 13.707034 6.641797 5.993372 6.505061 15.216640 14.821302 14.267907 1.765351 0.000000 8.336208 10.445772 6.222236 12.458038 4.116827 11.384319 4.840855 13.573313 2.162431 13.476538 2.759609 11.487858 4.519217 12.604955 3.342421 12.639184 5.150207 14.849654 1.093705 9.201987 6.967360 9.049779 14.329189 2.602007 10.826700 5.447305 12.824403 3.643359 12.613542 11.928698 13.639247 5.996607 4.938001 5.679048 15.684632 15.172808 14.817204 1.762632 1.768106 0.000000 2.083221 2.091610 3.791424 3.806927 5.831671 2.595141 4.663883 4.881651 7.009981 4.763864 6.871950 2.767373 4.840504 4.011260 6.077272 4.488126 6.240856 6.296701 8.398590 1.095103 2.519661 3.413351 5.726135 7.794863 2.462272 4.297860 4.571056 6.498118 4.644811 4.233573 5.521172 6.248411 7.298858 5.779547 7.000540 6.753823 6.499893 9.124532 8.526962 8.831823 0.000000 2.077896 3.782274 2.087596 5.834089 3.798206 4.663682 2.588977 7.019517 4.874797 6.878853 4.755198 4.844262 2.764392 6.085838 4.006990 6.240223 4.478478 8.410666 6.289957 2.510054 1.095102 3.423847 7.802474 5.716603 4.299129 2.464218 6.508345 4.568632 6.238136 5.783737 7.300274 4.639452 5.510692 4.221280 9.133178 8.846230 8.541618 6.994158 6.494002 6.746192 2.146388 0.000000 2.077470 3.829071 2.383783 6.116879 4.459199 5.227197 3.713451 8.044569 6.468544 7.465038 5.800291 5.998034 4.655560 7.377761 5.960546 5.900190 4.244251 9.551689 7.956368 3.331784 2.535714 1.086599 8.225251 6.520159 5.690933 4.590374 8.066171 6.756625 5.293685 5.624206 6.911050 3.538833 5.235748 4.215888 9.957284 10.049032 9.993947 8.260389 8.500166 8.468255 4.154638 3.609757 0.000000 2.091158 2.616556 3.722202 4.768722 6.046780 3.919482 5.090862 6.653217 7.880326 6.074376 7.366406 4.732819 5.779582 6.056011 7.160134 4.667802 5.933370 8.135629 9.379154 2.661632 3.259984 1.089618 6.838269 8.162669 4.558891 5.416627 6.791110 7.809670 3.958047 4.689935 5.663188 5.303164 6.955191 5.751326 8.423474 8.702335 8.633263 9.752580 9.795719 9.931065 3.688872 4.093493 1.795755 0.000000 2.105072 2.905699 3.416156 4.832395 5.456411 4.260424 4.799181 7.032246 7.598162 6.223866 6.841874 5.346239 5.801572 6.635308 7.125907 4.332664 5.001699 8.524785 9.099111 2.828328 3.099158 1.092492 6.847661 7.492919 5.365306 5.718956 7.492034 7.937283 3.747526 3.975983 5.290832 4.453216 5.965843 4.580326 8.927070 8.891808 9.107269 9.534734 9.637860 9.472565 3.811682 3.993605 1.783969 1.769707 0.000000 C19H23N3 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 0 0 0 0 0 270.22339999999986 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0016,.8878,.6615;-2.3193,.8285,.5213;2.3276,.8417,.5205;-4.5549,.8035,-.4035;4.5598,.8051,-.4127;-3.4985,.1169,.2327;3.505,.1264,.2346;-5.9178,-1.2329,-.3179;5.9207,-1.2319,-.3109;-5.7333,.11,-.671;5.7365,.1075,-.6771;-3.6772,-1.2211,.6046;3.6834,-1.2079,.6195;-4.8693,-1.887,.3287;4.8738,-1.8782,.346;-4.3875,2.2474,-.8001;4.3923,2.2447,-.8245;-7.2284,-1.9277,-.5985;7.2296,-1.9311,-.5888;-1.1902,.2775,.3132;1.1976,.2919,.3184;-.0335,2.199,1.311;-6.5417,.636,-1.1718;6.5436,.6273,-1.1863;-2.887,-1.7323,1.1442;2.8945,-1.7124,1.1673;-4.9851,-2.9223,.6333;4.9893,-2.9105,.6606;-4.0549,2.847,.0514;-3.6236,2.3587,-1.5761;-5.3234,2.6617,-1.1807;4.0655,2.8547,.0219;5.3267,2.6533,-1.2147;3.6243,2.3486,-1.5974;-8.0057,-1.6003,.1007;-7.5869,-1.7079,-1.6081;-7.1341,-3.0117,-.5031;8.0091,-1.5989,.1056;7.1338,-3.0141,-.4839;7.5859,-1.7205,-1.6011;-1.0676,-.7036,-.1575;1.0787,-.6913,-.149;.966,2.4223,1.674;-.7535,2.1745,2.1285;-.3491,2.963,.5967; 0.7130754 0.0847845 0.0785806 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= 622 RedAO= T EigKep= 1.11D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 8.60D-07 NBFU= 620 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= 615 615 615 615 615 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -902.415180582257 -902.415180582 1 8.982795756512e+02 -5.270027332958e+03 1.881715688086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414735670 LenY= 1414320290 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. PT389.700S Sat Aug 3 15:05:51 2024 -14.37781 -14.31009 -14.31004 -10.26121 -10.25961 -10.20504 -10.20498 -10.20465 -10.17944 -10.17936 -10.17860 -10.17855 -10.17252 -10.17246 -10.16948 -10.16941 -10.16731 -10.16722 -10.16677 -10.16674 -10.16129 -10.16111 -1.01147 -0.94871 -0.91468 -0.85585 -0.84928 -0.78376 -0.77883 -0.76128 -0.75715 -0.73858 -0.70795 -0.68979 -0.68798 -0.67835 -0.64307 -0.61355 -0.60207 -0.57813 -0.57587 -0.56308 -0.53276 -0.53242 -0.50968 -0.48672 -0.47785 -0.47175 -0.46097 -0.45350 -0.44971 -0.43257 -0.43225 -0.42353 -0.42322 -0.41289 -0.41257 -0.41045 -0.41028 -0.40618 -0.39801 -0.39758 -0.38771 -0.38157 -0.37617 -0.36552 -0.35573 -0.35206 -0.34955 -0.34402 -0.34231 -0.32823 -0.30264 -0.28600 -0.26253 -0.24841 -0.24793 -0.22388 -0.21072 -0.04352 -0.01740 -0.01170 -0.01101 -0.00219 0.00466 0.00684 0.01167 0.01365 0.01537 0.01972 0.02724 0.02740 0.03617 0.03794 0.03965 0.04111 0.04566 0.04921 0.05173 0.05490 0.06082 0.06296 0.06390 0.06750 0.06822 0.07514 0.07627 0.07911 0.08188 0.08778 0.09425 0.09515 0.10012 0.10032 0.10448 0.10545 0.11191 0.11309 0.11674 0.12048 0.12400 0.13023 0.13179 0.13467 0.14150 0.14292 0.14593 0.14866 0.15162 0.15376 0.15591 0.15723 0.15917 0.16327 0.16768 0.16989 0.17344 0.17452 0.17713 0.17763 0.18018 0.18369 0.18851 0.19064 0.19443 0.19488 0.19889 0.19986 0.20172 0.20702 0.20846 0.20976 0.21119 0.21242 0.21934 0.22153 0.22167 0.22610 0.22677 0.22814 0.23029 0.23457 0.23590 0.23811 0.24140 0.24341 0.24610 0.24621 0.24848 0.25311 0.25655 0.25935 0.26362 0.26550 0.26628 0.26974 0.27146 0.27404 0.27565 0.28004 0.28224 0.28476 0.28660 0.29042 0.29640 0.29967 0.30386 0.30711 0.30960 0.31417 0.31512 0.32182 0.32450 0.32703 0.33403 0.34326 0.34692 0.35004 0.35857 0.36095 0.36673 0.36971 0.37041 0.37581 0.38492 0.38602 0.39303 0.39988 0.41115 0.41591 0.42237 0.42803 0.42864 0.43888 0.44320 0.45040 0.45191 0.46487 0.46686 0.47615 0.48244 0.48844 0.49278 0.51546 0.52130 0.52678 0.53168 0.53475 0.53994 0.55167 0.55828 0.56202 0.56514 0.57215 0.57432 0.57894 0.58318 0.58591 0.58863 0.59160 0.59768 0.60107 0.60170 0.60580 0.61853 0.62394 0.62826 0.63043 0.63774 0.64296 0.65014 0.65307 0.65393 0.65737 0.66114 0.66743 0.66939 0.67165 0.67540 0.68219 0.68542 0.68720 0.69224 0.69621 0.70011 0.70174 0.70241 0.70793 0.71032 0.71527 0.71993 0.72360 0.72437 0.73012 0.73555 0.74088 0.74310 0.74609 0.76168 0.76453 0.76635 0.77464 0.77983 0.79100 0.79264 0.80105 0.81465 0.82668 0.84081 0.85032 0.86341 0.86761 0.87294 0.87622 0.87871 0.88620 0.90184 0.91039 0.91360 0.91526 0.92724 0.92852 0.94067 0.94400 0.94558 0.95216 0.95894 0.96353 0.97137 0.97740 0.98124 0.98346 0.99411 1.00549 1.00839 1.01547 1.02672 1.03105 1.03825 1.04627 1.04724 1.05272 1.06241 1.06919 1.07271 1.09970 1.10628 1.10909 1.11652 1.12978 1.13796 1.15752 1.16219 1.16457 1.18493 1.21769 1.24996 1.27920 1.28376 1.29418 1.32147 1.33385 1.33856 1.35470 1.35726 1.35873 1.37612 1.38233 1.38935 1.39015 1.40065 1.42872 1.44181 1.45103 1.45849 1.46186 1.46995 1.47652 1.47682 1.48264 1.48447 1.49617 1.50522 1.51241 1.52002 1.52863 1.53954 1.54154 1.55663 1.56140 1.56289 1.56924 1.57050 1.57536 1.57888 1.58040 1.58310 1.58932 1.59870 1.59956 1.60397 1.60784 1.61475 1.62498 1.62988 1.64960 1.65397 1.66590 1.66906 1.67333 1.68828 1.69886 1.71137 1.72247 1.72351 1.73155 1.74311 1.74519 1.74890 1.75870 1.76646 1.77422 1.77812 1.78680 1.79424 1.79954 1.80807 1.81056 1.82003 1.82189 1.83321 1.83951 1.84553 1.85246 1.86999 1.90090 1.90425 1.90964 1.92082 1.92475 1.92941 1.94147 1.94955 1.95930 1.96117 1.97815 1.98441 1.99620 1.99800 1.99945 2.00284 2.03170 2.03471 2.04235 2.04528 2.05387 2.06947 2.07527 2.09839 2.10400 2.11996 2.12199 2.14441 2.14944 2.17467 2.17679 2.18990 2.20255 2.20435 2.21253 2.22694 2.24881 2.26171 2.26881 2.27620 2.30195 2.30575 2.31877 2.31998 2.33602 2.36068 2.37960 2.38224 2.40699 2.41675 2.41756 2.44100 2.44243 2.45557 2.46055 2.46618 2.46692 2.47413 2.48939 2.50131 2.52414 2.53331 2.53816 2.54003 2.54263 2.54518 2.55114 2.55283 2.56340 2.56413 2.57081 2.58309 2.59495 2.60382 2.60882 2.62347 2.62802 2.63202 2.64079 2.64607 2.66908 2.67101 2.67945 2.69624 2.70766 2.71054 2.71485 2.71645 2.72572 2.72871 2.73378 2.73888 2.74048 2.75682 2.76090 2.76425 2.78197 2.79538 2.80250 2.81590 2.83363 2.84360 2.84425 2.84953 2.86877 2.87095 2.88565 2.88736 2.89734 2.90726 2.91139 2.92356 2.92494 2.94405 2.94643 2.96146 2.96885 2.97916 2.99010 3.00767 3.01357 3.02817 3.04582 3.08109 3.10710 3.11674 3.12775 3.15985 3.17395 3.20714 3.22224 3.22536 3.24223 3.24409 3.24653 3.38080 3.38627 3.41390 3.41927 3.51718 3.52602 3.56821 3.56879 3.57280 3.59394 3.65253 3.65892 3.67314 3.69284 3.70446 3.72604 3.73414 3.78056 3.79790 3.79924 3.80140 3.80185 3.83092 3.83151 3.85256 3.85997 3.87440 3.93634 3.94952 3.97033 4.03167 4.04590 4.08710 4.08944 4.17776 4.18328 4.31003 4.31207 4.36293 4.36379 4.46135 4.46562 4.85578 4.85842 4.87545 4.90107 5.17526 5.37847 23.60351 23.61325 23.92103 23.92552 23.92608 23.93630 23.93633 23.95505 23.96029 23.97634 23.97794 23.98656 23.98793 24.06095 24.06105 24.10550 24.10613 24.18404 24.18444 35.54911 35.70594 35.74441 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 41 42 43 44 45 N N N C C C C 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 H 0.231880 -0.055986 -0.025047 1.109708 1.088973 -1.519573 -1.463927 0.593167 0.573172 0.122500 0.155345 0.031941 -0.036519 -0.786495 -0.784158 -0.404192 -0.391821 -0.454878 -0.441349 -0.280906 -0.152888 -0.269603 0.107197 0.106821 0.112287 0.113156 0.113643 0.113635 0.153688 0.148608 0.132264 0.152592 0.132528 0.149253 0.164167 0.143985 0.135614 0.164248 0.135659 0.143967 0.105077 0.106995 0.191123 0.168774 0.165373 -0.00000 0.0027 -0.8467 -0.6862 1.0898 -128.8206 -126.6114 -136.0752 -0.0517 -0.0271 -2.9365 1.6818 3.8910 -5.5728 -0.0517 -0.0271 -2.9365 0.2843 1.8147 2.5133 -0.2104 -20.0161 -46.8366 -0.1384 8.1942 9.1213 -0.0333 -15577.8990 -1838.5337 -518.7861 -0.6220 -0.7772 -0.4247 -6.4100 -2.3352 9.6122 -2939.7170 -2911.9680 -398.3756 -65.2876 1.3240 -0.5673 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 ALCAMI 2024-08-03T00:00:00.000 0 Wavefunction Amitraz CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-902.4151806 RMSD=8.803e-09 Dipole=-0.0009492,0.309769,-0.2964616 Quadrupole=1.2503253,3.2031454,-4.4534707,-0.0357581,0.0233928,1.5770337 PG=C01 [X(C19H23N3)] 0 0.0010729463 -0.8612043953 0.7498988509 0 2.3187671712 -0.8145623703 0.6050861059 0 -2.3280619585 -0.8259592426 0.6057604633 0 4.5542708542 -0.8665058657 -0.3187168224 0 -4.5603462545 -0.8652875457 -0.3270949779 0 3.4982350106 -0.1295295702 0.258952819 0 -3.505312886 -0.1360695878 0.262081734 0 5.9180273577 1.1694635406 -0.4010555064 0 -5.9205541956 1.1736919583 -0.3930389074 0 5.7329667461 -0.1977921176 -0.642492999 0 -5.7368567439 -0.1913284328 -0.6478771453 0 3.6774498835 1.2344224733 0.5194966449 0 -3.6831332878 1.2254057135 0.5360318281 0 4.8698589663 1.8750159284 0.1896941061 0 -4.8732514461 1.8714125709 0.2083898593 0 4.3863600847 -2.3380897284 -0.5952735646 0 -4.3935168472 -2.3339820222 -0.6191603559 0 7.2288556134 1.8383350117 -0.7378591651 0 -7.2291658887 1.8481302374 -0.7273537397 0 1.1898896772 -0.2820967703 0.3525209243 0 -1.1979346627 -0.2950060012 0.3590579398 0 0.0325987885 -2.1145484848 1.5050316368 0 6.5410780022 -0.7635053711 -1.0983654158 0 -6.5441940361 -0.7509447192 -1.1125561385 0 2.8875059971 1.7886397679 1.0152681243 0 -2.8939968987 1.7729586401 1.0404116669 0 4.9859855074 2.9318080709 0.4080621741 0 -4.9883162384 2.9261412359 0.4370423352 0 4.053620558 -2.865461659 0.3026860406 0 3.6223231216 -2.5125179192 -1.3593973165 0 5.321981338 -2.7826198889 -0.9405509138 0 -4.0668547726 -2.8724193796 0.2745280955 0 -5.3280429663 -2.772965041 -0.9743374645 0 -3.6256195232 -2.5013821381 -1.3809118713 0 8.0060637192 1.5692323685 -0.0142476897 0 7.5871477592 1.5361568765 -1.726049217 0 7.1348968547 2.9266214575 -0.7319316869 0 -8.0086970564 1.5744791585 -0.0079556631 0 -7.1329924575 2.9361313183 -0.7118794707 0 -7.5856467058 1.5551549323 -1.7189576984 0 1.0676219695 0.6570515754 -0.1972977447 0 -1.0787172327 0.6463877665 -0.1875812634 0 -0.9669980029 -2.3068104012 1.8852152447 0 0.7526593376 -2.0231306734 2.3176962211 0 0.3478047177 -2.9348159409 0.8559208509 Gaussian 16 3-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H23N3)] 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 0 0 0 0 0 270.22339999999986 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0011,-.8612,.7499;2.3188,-.8146,.6051;-2.3281,-.826,.6058;4.5543,-.8665,-.3187;-4.5603,-.8653,-.3271;3.4982,-.1295,.259;-3.5053,-.1361,.2621;5.918,1.1695,-.4011;-5.9206,1.1737,-.393;5.733,-.1978,-.6425;-5.7369,-.1913,-.6479;3.6774,1.2344,.5195;-3.6831,1.2254,.536;4.8699,1.875,.1897;-4.8733,1.8714,.2084;4.3864,-2.3381,-.5953;-4.3935,-2.334,-.6192;7.2289,1.8383,-.7379;-7.2292,1.8481,-.7274;1.1899,-.2821,.3525;-1.1979,-.295,.3591;.0326,-2.1145,1.505;6.5411,-.7635,-1.0984;-6.5442,-.7509,-1.1126;2.8875,1.7886,1.0153;-2.894,1.773,1.0404;4.986,2.9318,.4081;-4.9883,2.9261,.437;4.0536,-2.8655,.3027;3.6223,-2.5125,-1.3594;5.322,-2.7826,-.9406;-4.0669,-2.8724,.2745;-5.328,-2.773,-.9743;-3.6256,-2.5014,-1.3809;8.0061,1.5692,-.0142;7.5871,1.5362,-1.726;7.1349,2.9266,-.7319;-8.0087,1.5745,-.008;-7.133,2.9361,-.7119;-7.5856,1.5552,-1.719;1.0676,.6571,-.1973;-1.0787,.6464,-.1876;-.967,-2.3068,1.8852;.7527,-2.0231,2.3177;.3478,-2.9348,.8559; 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 Amitraz CONF1 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 41 42 43 44 45 14 14 14 12 12 12 12 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 1 14.0030740 14.0030740 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 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 1.0078250 2 2 2 0 0 0 0 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 1 4.5500000 4.5500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 644 A 622 A 622 976 644 79 79 1587.6539311826 45 45 45 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 -0.0370425442 0.000000 2.322682 0.000000 2.333857 4.646843 0.000000 4.676920 2.419419 6.944264 0.000000 4.686841 6.942171 2.419682 9.114621 0.000000 3.606455 1.407204 5.878012 1.411399 8.113293 0.000000 3.613658 5.873492 1.407119 8.113430 1.411376 7.003552 0.000000 6.360712 4.231235 8.543616 2.451894 10.674362 2.824604 9.536431 0.000000 6.364965 8.534391 4.231100 10.671921 2.451928 9.530848 2.824544 11.838585 0.000000 5.935779 3.686952 8.181254 1.393317 10.319754 2.410662 9.282665 1.400688 11.736599 0.000000 5.943597 8.176271 3.687037 10.318504 1.393305 9.279713 2.410574 11.736652 1.400703 11.469827 0.000000 4.237981 2.460017 6.349708 2.425967 8.543230 1.400131 7.316870 2.423185 9.641478 2.761631 9.592950 0.000000 4.239464 6.339483 2.459508 8.541751 2.426003 7.313322 1.400101 9.646945 2.423200 9.595694 2.761622 7.360607 0.000000 5.613004 3.730208 7.699250 2.806068 9.833875 2.429887 8.613548 1.394793 10.828871 2.394582 10.838530 1.393187 8.584615 0.000000 5.614220 7.687455 3.729840 9.831186 2.806097 8.607445 2.429840 10.831244 1.394767 10.839625 2.394558 8.580037 1.393218 9.743129 0.000000 4.818861 2.834950 6.986593 1.506730 9.071087 2.529072 8.237867 3.832317 10.890638 2.529121 10.348472 3.808951 8.893541 4.312795 10.203244 0.000000 4.832786 6.990148 2.835607 9.072302 1.506718 8.240779 2.529093 10.892642 3.832330 10.349373 2.529101 8.897784 3.808983 10.206862 4.312810 8.779910 0.000000 7.857594 5.740238 10.011915 3.826911 12.102214 4.334011 10.959951 1.509668 13.170711 2.528358 13.123922 3.815513 11.003181 2.535067 12.139089 5.053972 12.349164 0.000000 7.861242 10.001418 5.740102 12.098992 3.826936 10.952674 4.333949 13.168741 1.509668 13.122876 2.528378 10.994796 3.815531 12.133759 2.535052 12.347564 5.053976 14.458029 0.000000 1.380782 1.273449 3.568739 3.480108 5.819553 2.315273 4.698343 5.003018 7.296135 4.651528 6.999204 2.918162 5.104174 4.268703 6.435842 3.916994 6.027340 6.492632 8.751257 0.000000 1.382373 3.563378 1.272777 5.820125 3.478770 4.700150 2.314878 7.304749 5.002585 7.003567 4.650428 5.112168 2.918764 6.446379 4.268961 6.022399 3.914854 8.761573 6.492232 2.387868 0.000000 1.463588 2.779646 2.835819 5.032811 5.100244 4.183736 4.239826 7.004011 7.060823 6.385923 6.451388 5.046962 5.089295 6.406701 6.452638 4.839059 4.914351 8.511284 8.568523 2.454686 2.477540 0.000000 6.796859 4.553269 9.031588 2.136788 11.128649 3.391627 10.157483 2.147278 12.631013 1.086690 12.299513 3.848319 10.543316 3.378441 11.787168 2.715737 11.057188 2.715249 14.020624 5.565253 7.888973 7.138858 0.000000 6.805984 9.028091 4.553461 11.127419 2.136744 10.154682 3.391533 12.629377 2.147291 12.298602 1.086688 10.539795 3.848308 11.784402 3.378418 11.057288 2.715669 14.019332 2.715282 7.885577 5.563813 7.208702 13.085286 0.000000 3.927288 2.695992 5.848587 3.406966 8.019711 2.150436 6.718626 3.401972 8.941108 3.845872 9.003664 1.084877 6.612125 2.149129 7.803029 4.676570 8.525295 4.682226 10.265833 2.758457 4.632820 4.860580 4.932492 9.996704 0.000000 3.924875 5.835896 2.695103 8.018148 3.406925 6.714966 2.150324 8.949514 3.402051 9.007804 3.845854 6.614022 1.084873 7.810992 2.149279 8.519377 4.676505 10.278067 4.682343 4.623265 2.759954 4.888102 10.001433 4.932474 5.781579 0.000000 6.273209 4.603060 8.225278 3.891243 10.300041 3.406967 9.029692 2.151565 11.076342 3.384678 11.218214 2.146113 8.836391 1.085348 9.918108 5.397968 10.805498 2.745776 12.315578 4.974195 6.975357 7.155774 4.282870 12.199180 2.465593 7.989801 0.000000 6.271832 8.210638 4.602573 10.296422 3.891272 9.021662 3.406911 11.078658 2.151553 11.219192 3.384668 8.829735 2.146113 9.917140 1.085345 10.801035 5.397985 12.321648 2.745785 6.962052 4.974823 7.194355 12.202373 4.282870 7.978523 2.465777 9.974345 0.000000 4.543147 2.703211 6.706511 2.152351 8.865537 2.792076 8.036710 4.500210 10.783458 3.290901 10.193528 4.122810 8.754828 4.811563 10.106231 1.093237 8.513895 5.769797 12.271112 3.857099 5.847158 4.263581 3.545224 10.898980 4.850593 8.386213 5.872712 10.738591 0.000000 4.504378 2.905427 6.489484 2.158911 8.410416 2.883243 7.686345 4.443609 10.275626 3.213522 9.668941 4.191998 8.422257 4.817311 9.687703 1.094561 8.051926 5.685359 11.711940 3.717819 5.577215 4.609713 3.412669 10.320956 4.967791 8.160075 5.884231 10.341630 1.753028 0.000000 5.904365 3.909161 8.046289 2.155818 10.085281 3.435658 9.293636 4.033025 11.930917 2.634214 11.362145 4.579613 9.966778 4.814088 11.266004 1.091884 9.731160 5.003047 13.379858 4.999883 7.098346 5.865557 2.363879 12.040075 5.536092 9.601032 5.881015 11.865494 1.777988 1.771221 0.000000 4.562784 6.717158 2.705756 8.871270 2.152687 8.047004 2.793402 10.793104 4.500318 10.199562 3.290591 8.769288 4.124051 10.119792 4.812337 8.514629 1.093299 12.280440 5.769538 5.860820 3.857578 4.346726 10.902321 3.544272 8.404600 4.851980 10.754571 5.873569 8.120527 7.869098 9.467562 0.000000 5.918386 8.050070 3.909914 10.085859 2.155809 9.295802 3.435738 11.930863 4.032999 11.361671 2.634113 9.969433 4.579728 11.267471 4.814138 9.731517 1.091877 13.378928 5.002978 7.102705 4.997601 5.942833 12.038660 2.363619 9.605312 5.536173 11.867377 5.881090 9.468630 8.962430 10.650082 1.777682 0.000000 4.514802 6.490399 2.904749 8.409024 2.158946 7.685320 2.882465 10.272119 4.443961 9.666174 3.214189 8.420369 4.191292 9.684669 4.817032 8.052062 1.094511 11.707531 5.686030 5.578454 3.713387 4.675561 10.318032 3.413814 8.158846 4.966696 10.338265 5.883869 7.870056 7.247983 8.962844 1.752951 1.771244 0.000000 8.400644 6.197693 10.626171 4.235610 12.803883 4.825034 11.640284 2.160864 13.937382 2.946869 13.869712 4.374229 11.707192 3.157669 12.884783 5.357892 13.013478 1.095483 15.254459 7.072635 9.398315 8.913731 2.960263 14.774962 5.225675 10.952860 3.340035 13.072826 5.948846 6.138998 5.196244 12.867285 14.056132 12.398941 0.000000 8.332238 6.222211 10.456018 4.117246 12.461365 4.840863 11.392616 2.162414 13.578156 2.760192 13.478715 4.518767 11.499253 3.341939 12.614119 5.151066 12.638809 1.093711 14.853211 6.967884 9.212953 8.991037 2.603209 14.328364 5.446577 10.842683 3.642570 12.835627 5.997985 5.678559 4.939617 12.619573 13.635826 11.922541 1.762626 0.000000 8.211875 6.243331 10.267369 4.606321 12.301267 4.852548 11.116753 2.162835 13.176965 3.425692 13.244271 4.047660 11.024139 2.661891 12.091042 5.940565 12.672450 1.092351 14.404495 6.842150 9.000290 8.992221 3.755520 14.169929 4.731600 10.249432 2.432577 12.179442 6.641756 6.505085 5.993799 12.653896 13.706528 12.069512 1.765363 1.768104 0.000000 8.406147 10.617903 6.197448 12.801685 4.236205 11.635479 4.824870 13.938157 2.160847 13.870000 2.947683 11.702986 4.373589 12.883578 3.156896 13.011171 5.359027 15.257306 1.095485 9.390997 7.072210 8.975550 14.776709 2.961842 10.946236 5.224809 13.072000 3.338819 12.857258 12.402039 14.055641 5.949187 5.198083 6.140767 16.014763 15.690242 15.221067 0.000000 8.212883 10.253676 6.243145 12.296615 4.606230 11.106925 4.852533 13.173718 2.162836 13.242326 3.425536 11.012618 4.047887 12.083346 2.662133 12.669905 5.940321 14.403767 1.092353 8.986674 6.841934 9.042663 14.170987 3.755230 10.232798 4.732080 12.170617 2.433055 12.642315 12.074099 13.707034 6.641797 5.993372 6.505061 15.216640 14.821302 14.267907 1.765351 0.000000 8.336208 10.445772 6.222236 12.458038 4.116827 11.384319 4.840855 13.573313 2.162431 13.476538 2.759609 11.487858 4.519217 12.604955 3.342421 12.639184 5.150207 14.849654 1.093705 9.201987 6.967360 9.049779 14.329189 2.602007 10.826700 5.447305 12.824403 3.643359 12.613542 11.928698 13.639247 5.996607 4.938001 5.679048 15.684632 15.172808 14.817204 1.762632 1.768106 0.000000 2.083221 2.091610 3.791424 3.806927 5.831671 2.595141 4.663883 4.881651 7.009981 4.763864 6.871950 2.767373 4.840504 4.011260 6.077272 4.488126 6.240856 6.296701 8.398590 1.095103 2.519661 3.413351 5.726135 7.794863 2.462272 4.297860 4.571056 6.498118 4.644811 4.233573 5.521172 6.248411 7.298858 5.779547 7.000540 6.753823 6.499893 9.124532 8.526962 8.831823 0.000000 2.077896 3.782274 2.087596 5.834089 3.798206 4.663682 2.588977 7.019517 4.874797 6.878853 4.755198 4.844262 2.764392 6.085838 4.006990 6.240223 4.478478 8.410666 6.289957 2.510054 1.095102 3.423847 7.802474 5.716603 4.299129 2.464218 6.508345 4.568632 6.238136 5.783737 7.300274 4.639452 5.510692 4.221280 9.133178 8.846230 8.541618 6.994158 6.494002 6.746192 2.146388 0.000000 2.077470 3.829071 2.383783 6.116879 4.459199 5.227197 3.713451 8.044569 6.468544 7.465038 5.800291 5.998034 4.655560 7.377761 5.960546 5.900190 4.244251 9.551689 7.956368 3.331784 2.535714 1.086599 8.225251 6.520159 5.690933 4.590374 8.066171 6.756625 5.293685 5.624206 6.911050 3.538833 5.235748 4.215888 9.957284 10.049032 9.993947 8.260389 8.500166 8.468255 4.154638 3.609757 0.000000 2.091158 2.616556 3.722202 4.768722 6.046780 3.919482 5.090862 6.653217 7.880326 6.074376 7.366406 4.732819 5.779582 6.056011 7.160134 4.667802 5.933370 8.135629 9.379154 2.661632 3.259984 1.089618 6.838269 8.162669 4.558891 5.416627 6.791110 7.809670 3.958047 4.689935 5.663188 5.303164 6.955191 5.751326 8.423474 8.702335 8.633263 9.752580 9.795719 9.931065 3.688872 4.093493 1.795755 0.000000 2.105072 2.905699 3.416156 4.832395 5.456411 4.260424 4.799181 7.032246 7.598162 6.223866 6.841874 5.346239 5.801572 6.635308 7.125907 4.332664 5.001699 8.524785 9.099111 2.828328 3.099158 1.092492 6.847661 7.492919 5.365306 5.718956 7.492034 7.937283 3.747526 3.975983 5.290832 4.453216 5.965843 4.580326 8.927070 8.891808 9.107269 9.534734 9.637860 9.472565 3.811682 3.993605 1.783969 1.769707 0.000000 C19H23N3 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 0 0 0 0 0 270.22339999999986 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0016,.8878,.6615;-2.3193,.8285,.5213;2.3276,.8417,.5205;-4.5549,.8035,-.4035;4.5598,.8051,-.4127;-3.4985,.1169,.2327;3.505,.1264,.2346;-5.9178,-1.2329,-.3179;5.9207,-1.2319,-.3109;-5.7333,.11,-.671;5.7365,.1075,-.6771;-3.6772,-1.2211,.6046;3.6834,-1.2079,.6195;-4.8693,-1.887,.3287;4.8738,-1.8782,.346;-4.3875,2.2474,-.8001;4.3923,2.2447,-.8245;-7.2284,-1.9277,-.5985;7.2296,-1.9311,-.5888;-1.1902,.2775,.3132;1.1976,.2919,.3184;-.0335,2.199,1.311;-6.5417,.636,-1.1718;6.5436,.6273,-1.1863;-2.887,-1.7323,1.1442;2.8945,-1.7124,1.1673;-4.9851,-2.9223,.6333;4.9893,-2.9105,.6606;-4.0549,2.847,.0514;-3.6236,2.3587,-1.5761;-5.3234,2.6617,-1.1807;4.0655,2.8547,.0219;5.3267,2.6533,-1.2147;3.6243,2.3486,-1.5974;-8.0057,-1.6003,.1007;-7.5869,-1.7079,-1.6081;-7.1341,-3.0117,-.5031;8.0091,-1.5989,.1056;7.1338,-3.0141,-.4839;7.5859,-1.7205,-1.6011;-1.0676,-.7036,-.1575;1.0787,-.6913,-.149;.966,2.4223,1.674;-.7535,2.1745,2.1285;-.3491,2.963,.5967; 0.7130754 0.0847845 0.0785806 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= 622 RedAO= T EigKep= 1.11D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 8.60D-07 NBFU= 620 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= 615 615 615 615 615 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -902.415180582255 -902.415180582 1 8.982795756512e+02 -5.270027332958e+03 1.881715688086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414735670 LenY= 1414320290 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 3.9932 310.49 0.8928 0.000 79 80 0.69285 -902.268432530 2 Singlet-A 4.2925 288.84 0.0150 0.000 74 80 -0.12243 78 80 0.67789 3 Singlet-A 4.6496 266.66 0.0173 0.000 76 80 -0.36475 77 81 0.13258 78 82 -0.22085 79 81 0.39888 79 83 -0.33737 4 Singlet-A 4.6692 265.53 0.0094 0.000 76 81 -0.14451 77 80 0.39905 78 81 -0.15853 78 83 0.19976 79 82 0.47186 5 Singlet-A 4.8334 256.51 0.0234 0.000 76 80 0.19319 78 82 0.10588 79 81 0.54440 79 83 0.33190 79 85 -0.10504 6 Singlet-A 5.0247 246.75 0.0026 0.000 79 83 -0.12131 79 84 0.67201 7 Singlet-A 5.0341 246.29 0.0042 0.000 75 80 -0.22196 77 80 -0.10307 78 81 0.54300 78 83 0.13945 78 85 -0.12243 79 80 0.11183 79 82 0.18731 79 88 0.14548 8 Singlet-A 5.1080 242.72 0.0198 0.000 76 80 -0.20762 77 80 0.42956 78 81 0.17901 78 82 -0.10329 78 83 0.17555 79 82 -0.40193 9 Singlet-A 5.1109 242.59 0.0383 0.000 76 80 -0.39059 77 80 -0.21837 78 82 -0.16027 78 83 -0.10194 79 81 -0.10625 79 83 0.44563 79 84 0.10640 79 85 -0.11674 10 Singlet-A 5.2189 237.57 0.3184 0.000 75 80 0.48088 78 81 0.31264 78 83 -0.22592 79 82 0.19720 79 88 -0.18224 PT25678.600S Sat Aug 3 16:00:26 2024 -14.37781 -14.31009 -14.31004 -10.26121 -10.25961 -10.20504 -10.20498 -10.20465 -10.17944 -10.17936 -10.17860 -10.17855 -10.17252 -10.17246 -10.16948 -10.16941 -10.16731 -10.16722 -10.16677 -10.16674 -10.16129 -10.16111 -1.01147 -0.94871 -0.91468 -0.85585 -0.84928 -0.78376 -0.77883 -0.76128 -0.75715 -0.73858 -0.70795 -0.68979 -0.68798 -0.67835 -0.64307 -0.61355 -0.60207 -0.57813 -0.57587 -0.56308 -0.53276 -0.53242 -0.50968 -0.48672 -0.47785 -0.47175 -0.46097 -0.45350 -0.44971 -0.43257 -0.43225 -0.42353 -0.42322 -0.41289 -0.41257 -0.41045 -0.41028 -0.40618 -0.39801 -0.39758 -0.38771 -0.38157 -0.37617 -0.36552 -0.35573 -0.35206 -0.34955 -0.34402 -0.34231 -0.32823 -0.30264 -0.28600 -0.26253 -0.24841 -0.24793 -0.22388 -0.21072 -0.04352 -0.01740 -0.01170 -0.01101 -0.00219 0.00466 0.00684 0.01167 0.01365 0.01537 0.01972 0.02724 0.02740 0.03617 0.03794 0.03965 0.04111 0.04566 0.04921 0.05173 0.05490 0.06082 0.06296 0.06390 0.06750 0.06822 0.07514 0.07627 0.07911 0.08188 0.08778 0.09425 0.09515 0.10012 0.10032 0.10448 0.10545 0.11191 0.11309 0.11674 0.12048 0.12400 0.13023 0.13179 0.13467 0.14150 0.14292 0.14593 0.14866 0.15162 0.15376 0.15591 0.15723 0.15917 0.16327 0.16768 0.16989 0.17344 0.17452 0.17713 0.17763 0.18018 0.18369 0.18851 0.19064 0.19443 0.19488 0.19889 0.19986 0.20172 0.20702 0.20846 0.20976 0.21119 0.21242 0.21934 0.22153 0.22167 0.22610 0.22677 0.22814 0.23029 0.23457 0.23590 0.23811 0.24140 0.24341 0.24610 0.24621 0.24848 0.25311 0.25655 0.25935 0.26362 0.26550 0.26628 0.26974 0.27146 0.27404 0.27565 0.28004 0.28224 0.28476 0.28660 0.29042 0.29640 0.29967 0.30386 0.30711 0.30960 0.31417 0.31512 0.32182 0.32450 0.32703 0.33403 0.34326 0.34692 0.35004 0.35857 0.36095 0.36673 0.36971 0.37041 0.37581 0.38492 0.38602 0.39303 0.39988 0.41115 0.41591 0.42237 0.42803 0.42864 0.43888 0.44320 0.45040 0.45191 0.46487 0.46686 0.47615 0.48244 0.48844 0.49278 0.51546 0.52130 0.52678 0.53168 0.53475 0.53994 0.55167 0.55828 0.56202 0.56514 0.57215 0.57432 0.57894 0.58318 0.58591 0.58863 0.59160 0.59768 0.60107 0.60170 0.60580 0.61853 0.62394 0.62826 0.63043 0.63774 0.64296 0.65014 0.65307 0.65393 0.65737 0.66114 0.66743 0.66939 0.67165 0.67540 0.68219 0.68542 0.68720 0.69224 0.69621 0.70011 0.70174 0.70241 0.70793 0.71032 0.71527 0.71993 0.72360 0.72437 0.73012 0.73555 0.74088 0.74310 0.74609 0.76168 0.76453 0.76635 0.77464 0.77983 0.79100 0.79264 0.80105 0.81465 0.82668 0.84081 0.85032 0.86341 0.86761 0.87294 0.87622 0.87871 0.88620 0.90184 0.91039 0.91360 0.91526 0.92724 0.92852 0.94067 0.94400 0.94558 0.95216 0.95894 0.96353 0.97137 0.97740 0.98124 0.98346 0.99411 1.00549 1.00839 1.01547 1.02672 1.03105 1.03825 1.04627 1.04724 1.05272 1.06241 1.06919 1.07271 1.09970 1.10628 1.10909 1.11652 1.12978 1.13796 1.15752 1.16219 1.16457 1.18493 1.21769 1.24996 1.27920 1.28376 1.29418 1.32147 1.33385 1.33856 1.35470 1.35726 1.35873 1.37612 1.38233 1.38935 1.39015 1.40065 1.42872 1.44181 1.45103 1.45849 1.46186 1.46995 1.47652 1.47682 1.48264 1.48447 1.49617 1.50522 1.51241 1.52002 1.52863 1.53954 1.54154 1.55663 1.56140 1.56289 1.56924 1.57050 1.57536 1.57888 1.58040 1.58310 1.58932 1.59870 1.59956 1.60397 1.60784 1.61475 1.62498 1.62988 1.64960 1.65397 1.66590 1.66906 1.67333 1.68828 1.69886 1.71137 1.72247 1.72351 1.73155 1.74311 1.74519 1.74890 1.75870 1.76646 1.77422 1.77812 1.78680 1.79424 1.79954 1.80807 1.81056 1.82003 1.82189 1.83321 1.83951 1.84553 1.85246 1.86999 1.90090 1.90425 1.90964 1.92082 1.92475 1.92941 1.94147 1.94955 1.95930 1.96117 1.97815 1.98441 1.99620 1.99800 1.99945 2.00284 2.03170 2.03471 2.04235 2.04528 2.05387 2.06947 2.07527 2.09839 2.10400 2.11996 2.12199 2.14441 2.14944 2.17467 2.17679 2.18990 2.20255 2.20435 2.21253 2.22694 2.24881 2.26171 2.26881 2.27620 2.30195 2.30575 2.31877 2.31998 2.33602 2.36068 2.37960 2.38224 2.40699 2.41675 2.41756 2.44100 2.44243 2.45557 2.46055 2.46618 2.46692 2.47413 2.48939 2.50131 2.52414 2.53331 2.53816 2.54003 2.54263 2.54518 2.55114 2.55283 2.56340 2.56413 2.57081 2.58309 2.59495 2.60382 2.60882 2.62347 2.62802 2.63202 2.64079 2.64607 2.66908 2.67101 2.67945 2.69624 2.70766 2.71054 2.71485 2.71645 2.72572 2.72871 2.73378 2.73888 2.74048 2.75682 2.76090 2.76425 2.78197 2.79538 2.80250 2.81590 2.83363 2.84360 2.84425 2.84953 2.86877 2.87095 2.88565 2.88736 2.89734 2.90726 2.91139 2.92356 2.92494 2.94405 2.94643 2.96146 2.96885 2.97916 2.99010 3.00767 3.01357 3.02817 3.04582 3.08109 3.10710 3.11674 3.12775 3.15985 3.17395 3.20714 3.22224 3.22536 3.24223 3.24409 3.24653 3.38080 3.38627 3.41390 3.41927 3.51718 3.52602 3.56821 3.56879 3.57280 3.59394 3.65253 3.65892 3.67314 3.69284 3.70446 3.72604 3.73414 3.78056 3.79790 3.79924 3.80140 3.80185 3.83092 3.83151 3.85256 3.85997 3.87440 3.93634 3.94952 3.97033 4.03167 4.04590 4.08710 4.08944 4.17776 4.18328 4.31003 4.31207 4.36293 4.36379 4.46135 4.46562 4.85578 4.85842 4.87545 4.90107 5.17526 5.37847 23.60351 23.61325 23.92103 23.92552 23.92608 23.93630 23.93633 23.95505 23.96029 23.97634 23.97794 23.98656 23.98793 24.06095 24.06105 24.10550 24.10613 24.18404 24.18444 35.54911 35.70594 35.74441 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 41 42 43 44 45 N N N C C C C 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 H 0.231880 -0.055986 -0.025047 1.109708 1.088973 -1.519573 -1.463927 0.593167 0.573172 0.122500 0.155345 0.031941 -0.036519 -0.786495 -0.784158 -0.404192 -0.391821 -0.454878 -0.441349 -0.280906 -0.152888 -0.269603 0.107197 0.106821 0.112287 0.113156 0.113643 0.113635 0.153688 0.148608 0.132264 0.152592 0.132528 0.149253 0.164167 0.143985 0.135614 0.164248 0.135659 0.143967 0.105077 0.106995 0.191123 0.168774 0.165373 0.00000 0.0027 -0.8467 -0.6862 1.0898 -128.8206 -126.6114 -136.0752 -0.0517 -0.0271 -2.9365 1.6818 3.8910 -5.5728 -0.0517 -0.0271 -2.9365 0.2843 1.8147 2.5133 -0.2104 -20.0161 -46.8366 -0.1384 8.1942 9.1213 -0.0333 -15577.8990 -1838.5337 -518.7861 -0.6220 -0.7772 -0.4247 -6.4100 -2.3352 9.6122 -2939.7170 -2911.9680 -398.3756 -65.2876 1.3240 -0.5673 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 ALCAMI 2024-08-03T00:00:00.000 0 Electronic spectrum Amitraz CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-902.4151806 RMSD=8.657e-09 PG=C01 [X(C19H23N3)] 0 0.0010729463 -0.8612043953 0.7498988509 0 2.3187671712 -0.8145623703 0.6050861059 0 -2.3280619585 -0.8259592426 0.6057604633 0 4.5542708542 -0.8665058657 -0.3187168224 0 -4.5603462545 -0.8652875457 -0.3270949779 0 3.4982350106 -0.1295295702 0.258952819 0 -3.505312886 -0.1360695878 0.262081734 0 5.9180273577 1.1694635406 -0.4010555064 0 -5.9205541956 1.1736919583 -0.3930389074 0 5.7329667461 -0.1977921176 -0.642492999 0 -5.7368567439 -0.1913284328 -0.6478771453 0 3.6774498835 1.2344224733 0.5194966449 0 -3.6831332878 1.2254057135 0.5360318281 0 4.8698589663 1.8750159284 0.1896941061 0 -4.8732514461 1.8714125709 0.2083898593 0 4.3863600847 -2.3380897284 -0.5952735646 0 -4.3935168472 -2.3339820222 -0.6191603559 0 7.2288556134 1.8383350117 -0.7378591651 0 -7.2291658887 1.8481302374 -0.7273537397 0 1.1898896772 -0.2820967703 0.3525209243 0 -1.1979346627 -0.2950060012 0.3590579398 0 0.0325987885 -2.1145484848 1.5050316368 0 6.5410780022 -0.7635053711 -1.0983654158 0 -6.5441940361 -0.7509447192 -1.1125561385 0 2.8875059971 1.7886397679 1.0152681243 0 -2.8939968987 1.7729586401 1.0404116669 0 4.9859855074 2.9318080709 0.4080621741 0 -4.9883162384 2.9261412359 0.4370423352 0 4.053620558 -2.865461659 0.3026860406 0 3.6223231216 -2.5125179192 -1.3593973165 0 5.321981338 -2.7826198889 -0.9405509138 0 -4.0668547726 -2.8724193796 0.2745280955 0 -5.3280429663 -2.772965041 -0.9743374645 0 -3.6256195232 -2.5013821381 -1.3809118713 0 8.0060637192 1.5692323685 -0.0142476897 0 7.5871477592 1.5361568765 -1.726049217 0 7.1348968547 2.9266214575 -0.7319316869 0 -8.0086970564 1.5744791585 -0.0079556631 0 -7.1329924575 2.9361313183 -0.7118794707 0 -7.5856467058 1.5551549323 -1.7189576984 0 1.0676219695 0.6570515754 -0.1972977447 0 -1.0787172327 0.6463877665 -0.1875812634 0 -0.9669980029 -2.3068104012 1.8852152447 0 0.7526593376 -2.0231306734 2.3176962211 0 0.3478047177 -2.9348159409 0.8559208509 Gaussian 16 3-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H23N3)] 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 0 0 0 0 0 270.22339999999986 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0011,-.8612,.7499;2.3188,-.8146,.6051;-2.3281,-.826,.6058;4.5543,-.8665,-.3187;-4.5603,-.8653,-.3271;3.4982,-.1295,.259;-3.5053,-.1361,.2621;5.918,1.1695,-.4011;-5.9206,1.1737,-.393;5.733,-.1978,-.6425;-5.7369,-.1913,-.6479;3.6774,1.2344,.5195;-3.6831,1.2254,.536;4.8699,1.875,.1897;-4.8733,1.8714,.2084;4.3864,-2.3381,-.5953;-4.3935,-2.334,-.6192;7.2289,1.8383,-.7379;-7.2292,1.8481,-.7274;1.1899,-.2821,.3525;-1.1979,-.295,.3591;.0326,-2.1145,1.505;6.5411,-.7635,-1.0984;-6.5442,-.7509,-1.1126;2.8875,1.7886,1.0153;-2.894,1.773,1.0404;4.986,2.9318,.4081;-4.9883,2.9261,.437;4.0536,-2.8655,.3027;3.6223,-2.5125,-1.3594;5.322,-2.7826,-.9406;-4.0669,-2.8724,.2745;-5.328,-2.773,-.9743;-3.6256,-2.5014,-1.3809;8.0061,1.5692,-.0142;7.5871,1.5362,-1.726;7.1349,2.9266,-.7319;-8.0087,1.5745,-.008;-7.133,2.9361,-.7119;-7.5856,1.5552,-1.719;1.0676,.6571,-.1973;-1.0787,.6464,-.1876;-.967,-2.3068,1.8852;.7527,-2.0231,2.3177;.3478,-2.9348,.8559; 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 Amitraz CONF1 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 41 42 43 44 45 14 14 14 12 12 12 12 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 1 14.0030740 14.0030740 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 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 1.0078250 2 2 2 0 0 0 0 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 1 4.5500000 4.5500000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1197 A 1065 A 1065 1529 1197 79 79 1587.6539311826 45 45 45 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 -0.0370425442 0.000000 2.322682 0.000000 2.333857 4.646843 0.000000 4.676920 2.419419 6.944264 0.000000 4.686841 6.942171 2.419682 9.114621 0.000000 3.606455 1.407204 5.878012 1.411399 8.113293 0.000000 3.613658 5.873492 1.407119 8.113430 1.411376 7.003552 0.000000 6.360712 4.231235 8.543616 2.451894 10.674362 2.824604 9.536431 0.000000 6.364965 8.534391 4.231100 10.671921 2.451928 9.530848 2.824544 11.838585 0.000000 5.935779 3.686952 8.181254 1.393317 10.319754 2.410662 9.282665 1.400688 11.736599 0.000000 5.943597 8.176271 3.687037 10.318504 1.393305 9.279713 2.410574 11.736652 1.400703 11.469827 0.000000 4.237981 2.460017 6.349708 2.425967 8.543230 1.400131 7.316870 2.423185 9.641478 2.761631 9.592950 0.000000 4.239464 6.339483 2.459508 8.541751 2.426003 7.313322 1.400101 9.646945 2.423200 9.595694 2.761622 7.360607 0.000000 5.613004 3.730208 7.699250 2.806068 9.833875 2.429887 8.613548 1.394793 10.828871 2.394582 10.838530 1.393187 8.584615 0.000000 5.614220 7.687455 3.729840 9.831186 2.806097 8.607445 2.429840 10.831244 1.394767 10.839625 2.394558 8.580037 1.393218 9.743129 0.000000 4.818861 2.834950 6.986593 1.506730 9.071087 2.529072 8.237867 3.832317 10.890638 2.529121 10.348472 3.808951 8.893541 4.312795 10.203244 0.000000 4.832786 6.990148 2.835607 9.072302 1.506718 8.240779 2.529093 10.892642 3.832330 10.349373 2.529101 8.897784 3.808983 10.206862 4.312810 8.779910 0.000000 7.857594 5.740238 10.011915 3.826911 12.102214 4.334011 10.959951 1.509668 13.170711 2.528358 13.123922 3.815513 11.003181 2.535067 12.139089 5.053972 12.349164 0.000000 7.861242 10.001418 5.740102 12.098992 3.826936 10.952674 4.333949 13.168741 1.509668 13.122876 2.528378 10.994796 3.815531 12.133759 2.535052 12.347564 5.053976 14.458029 0.000000 1.380782 1.273449 3.568739 3.480108 5.819553 2.315273 4.698343 5.003018 7.296135 4.651528 6.999204 2.918162 5.104174 4.268703 6.435842 3.916994 6.027340 6.492632 8.751257 0.000000 1.382373 3.563378 1.272777 5.820125 3.478770 4.700150 2.314878 7.304749 5.002585 7.003567 4.650428 5.112168 2.918764 6.446379 4.268961 6.022399 3.914854 8.761573 6.492232 2.387868 0.000000 1.463588 2.779646 2.835819 5.032811 5.100244 4.183736 4.239826 7.004011 7.060823 6.385923 6.451388 5.046962 5.089295 6.406701 6.452638 4.839059 4.914351 8.511284 8.568523 2.454686 2.477540 0.000000 6.796859 4.553269 9.031588 2.136788 11.128649 3.391627 10.157483 2.147278 12.631013 1.086690 12.299513 3.848319 10.543316 3.378441 11.787168 2.715737 11.057188 2.715249 14.020624 5.565253 7.888973 7.138858 0.000000 6.805984 9.028091 4.553461 11.127419 2.136744 10.154682 3.391533 12.629377 2.147291 12.298602 1.086688 10.539795 3.848308 11.784402 3.378418 11.057288 2.715669 14.019332 2.715282 7.885577 5.563813 7.208702 13.085286 0.000000 3.927288 2.695992 5.848587 3.406966 8.019711 2.150436 6.718626 3.401972 8.941108 3.845872 9.003664 1.084877 6.612125 2.149129 7.803029 4.676570 8.525295 4.682226 10.265833 2.758457 4.632820 4.860580 4.932492 9.996704 0.000000 3.924875 5.835896 2.695103 8.018148 3.406925 6.714966 2.150324 8.949514 3.402051 9.007804 3.845854 6.614022 1.084873 7.810992 2.149279 8.519377 4.676505 10.278067 4.682343 4.623265 2.759954 4.888102 10.001433 4.932474 5.781579 0.000000 6.273209 4.603060 8.225278 3.891243 10.300041 3.406967 9.029692 2.151565 11.076342 3.384678 11.218214 2.146113 8.836391 1.085348 9.918108 5.397968 10.805498 2.745776 12.315578 4.974195 6.975357 7.155774 4.282870 12.199180 2.465593 7.989801 0.000000 6.271832 8.210638 4.602573 10.296422 3.891272 9.021662 3.406911 11.078658 2.151553 11.219192 3.384668 8.829735 2.146113 9.917140 1.085345 10.801035 5.397985 12.321648 2.745785 6.962052 4.974823 7.194355 12.202373 4.282870 7.978523 2.465777 9.974345 0.000000 4.543147 2.703211 6.706511 2.152351 8.865537 2.792076 8.036710 4.500210 10.783458 3.290901 10.193528 4.122810 8.754828 4.811563 10.106231 1.093237 8.513895 5.769797 12.271112 3.857099 5.847158 4.263581 3.545224 10.898980 4.850593 8.386213 5.872712 10.738591 0.000000 4.504378 2.905427 6.489484 2.158911 8.410416 2.883243 7.686345 4.443609 10.275626 3.213522 9.668941 4.191998 8.422257 4.817311 9.687703 1.094561 8.051926 5.685359 11.711940 3.717819 5.577215 4.609713 3.412669 10.320956 4.967791 8.160075 5.884231 10.341630 1.753028 0.000000 5.904365 3.909161 8.046289 2.155818 10.085281 3.435658 9.293636 4.033025 11.930917 2.634214 11.362145 4.579613 9.966778 4.814088 11.266004 1.091884 9.731160 5.003047 13.379858 4.999883 7.098346 5.865557 2.363879 12.040075 5.536092 9.601032 5.881015 11.865494 1.777988 1.771221 0.000000 4.562784 6.717158 2.705756 8.871270 2.152687 8.047004 2.793402 10.793104 4.500318 10.199562 3.290591 8.769288 4.124051 10.119792 4.812337 8.514629 1.093299 12.280440 5.769538 5.860820 3.857578 4.346726 10.902321 3.544272 8.404600 4.851980 10.754571 5.873569 8.120527 7.869098 9.467562 0.000000 5.918386 8.050070 3.909914 10.085859 2.155809 9.295802 3.435738 11.930863 4.032999 11.361671 2.634113 9.969433 4.579728 11.267471 4.814138 9.731517 1.091877 13.378928 5.002978 7.102705 4.997601 5.942833 12.038660 2.363619 9.605312 5.536173 11.867377 5.881090 9.468630 8.962430 10.650082 1.777682 0.000000 4.514802 6.490399 2.904749 8.409024 2.158946 7.685320 2.882465 10.272119 4.443961 9.666174 3.214189 8.420369 4.191292 9.684669 4.817032 8.052062 1.094511 11.707531 5.686030 5.578454 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6.847661 7.492919 5.365306 5.718956 7.492034 7.937283 3.747526 3.975983 5.290832 4.453216 5.965843 4.580326 8.927070 8.891808 9.107269 9.534734 9.637860 9.472565 3.811682 3.993605 1.783969 1.769707 0.000000 C19H23N3 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 0 0 0 0 0 270.22339999999986 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0016,.8878,.6615;-2.3193,.8285,.5213;2.3276,.8417,.5205;-4.5549,.8035,-.4035;4.5598,.8051,-.4127;-3.4985,.1169,.2327;3.505,.1264,.2346;-5.9178,-1.2329,-.3179;5.9207,-1.2319,-.3109;-5.7333,.11,-.671;5.7365,.1075,-.6771;-3.6772,-1.2211,.6046;3.6834,-1.2079,.6195;-4.8693,-1.887,.3287;4.8738,-1.8782,.346;-4.3875,2.2474,-.8001;4.3923,2.2447,-.8245;-7.2284,-1.9277,-.5985;7.2296,-1.9311,-.5888;-1.1902,.2775,.3132;1.1976,.2919,.3184;-.0335,2.199,1.311;-6.5417,.636,-1.1718;6.5436,.6273,-1.1863;-2.887,-1.7323,1.1442;2.8945,-1.7124,1.1673;-4.9851,-2.9223,.6333;4.9893,-2.9105,.6606;-4.0549,2.847,.0514;-3.6236,2.3587,-1.5761;-5.3234,2.6617,-1.1807;4.0655,2.8547,.0219;5.3267,2.6533,-1.2147;3.6243,2.3486,-1.5974;-8.0057,-1.6003,.1007;-7.5869,-1.7079,-1.6081;-7.1341,-3.0117,-.5031;8.0091,-1.5989,.1056;7.1338,-3.0141,-.4839;7.5859,-1.7205,-1.6011;-1.0676,-.7036,-.1575;1.0787,-.6913,-.149;.966,2.4223,1.674;-.7535,2.1745,2.1285;-.3491,2.963,.5967; 0.7130754 0.0847845 0.0785806 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= 1065 RedAO= T EigKep= 1.11D-06 NBF= 1065 NBsUse= 1060 1.00D-06 EigRej= 9.42D-07 NBFU= 1060 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= 1134 1134 1134 1134 1134 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -902.421581373782 -902.478532704718 -0.056951330936 -902.478584668411 -0.000051963693 -902.478699625947 -0.000114957536 -902.478712028160 -0.000012402213 -902.478716817996 -0.000004789836 -902.478717011878 -0.000000193882 -902.478717046327 -0.000000034450 -902.478717050250 -0.000000003923 -902.478717050605 -0.000000000355 -902.478717050552 0.000000000053 -902.478717051 11 8.980090637942e+02 -5.270036508638e+03 1.881931839154e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412691250 LenY= 1411257244 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. 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2.67671 2.68258 2.68845 2.70842 2.71300 2.71838 2.72182 2.73863 2.74925 2.75124 2.75170 2.77246 2.77605 2.78470 2.79294 2.79856 2.80336 2.81324 2.81903 2.82392 2.83227 2.83608 2.84560 2.85366 2.86253 2.86961 2.87313 2.89092 2.89432 2.89678 2.90524 2.91097 2.91412 2.91694 2.91848 2.93258 2.93395 2.94072 2.94522 2.94743 2.95276 2.95393 2.95805 2.95947 2.96558 2.96938 2.97657 2.97791 2.98984 2.99409 3.00235 3.01065 3.02089 3.02440 3.02925 3.04181 3.05063 3.05496 3.06708 3.06926 3.07901 3.08821 3.09729 3.10623 3.10776 3.11180 3.13794 3.14273 3.16370 3.16646 3.16739 3.17119 3.17745 3.18315 3.19759 3.20942 3.22309 3.22656 3.23362 3.23742 3.24011 3.25517 3.25546 3.25825 3.25930 3.26611 3.26919 3.26953 3.28248 3.28401 3.28993 3.29697 3.30196 3.31181 3.32846 3.33066 3.33705 3.34000 3.35161 3.35730 3.36624 3.37059 3.37427 3.38080 3.38401 3.39584 3.40734 3.41020 3.42848 3.43034 3.43509 3.45300 3.45808 3.46861 3.47196 3.47576 3.47936 3.48870 3.49171 3.50296 3.50882 3.51077 3.52367 3.52806 3.53422 3.53960 3.54348 3.57522 3.60344 3.60498 3.61495 3.62728 3.63312 3.63533 3.63966 3.64053 3.65006 3.66247 3.66869 3.68107 3.69452 3.69926 3.70613 3.71058 3.72761 3.74118 3.74405 3.76483 3.76688 3.78019 3.79311 3.79539 3.82566 3.83865 3.85124 3.87422 3.88242 3.88738 3.89290 3.91375 3.92925 3.93255 3.93906 3.94497 3.95752 3.96413 3.96756 3.98004 4.00058 4.01975 4.03188 4.03990 4.04660 4.07257 4.07745 4.09044 4.10586 4.11003 4.11825 4.13311 4.14378 4.14673 4.16006 4.16983 4.18045 4.20106 4.21020 4.21129 4.22730 4.23311 4.23828 4.24860 4.26092 4.26326 4.27362 4.27801 4.27955 4.29820 4.29943 4.30230 4.31000 4.31548 4.32128 4.32675 4.33332 4.33667 4.34629 4.34858 4.35091 4.35735 4.36203 4.37114 4.37357 4.38166 4.38447 4.39435 4.39616 4.40070 4.40875 4.41511 4.41610 4.42760 4.43018 4.44139 4.44809 4.45120 4.46200 4.46688 4.47146 4.47933 4.49239 4.50306 4.51379 4.52568 4.53078 4.53299 4.54595 4.55317 4.55755 4.56390 4.56979 4.58264 4.58492 4.59187 4.61073 4.62059 4.62141 4.63663 4.64184 4.65209 4.66595 4.67574 4.68738 4.72530 4.73942 4.74584 4.76304 4.77077 4.77485 4.79108 4.79611 4.79821 4.83525 4.85214 4.86304 4.88457 4.90079 4.91465 4.93256 4.94024 4.96422 4.99031 5.00165 5.01891 5.03418 5.06439 5.07378 5.12384 5.12733 5.18456 5.22395 5.26758 5.28682 5.34204 5.34732 5.40965 5.43130 5.44480 5.44712 5.55808 5.56737 5.68925 5.72885 5.74849 5.75616 5.75855 5.77400 5.77476 5.79768 5.80028 5.80186 5.80854 5.81501 5.81663 5.82709 5.83296 5.86503 5.87331 5.93170 5.93880 6.08461 6.10484 6.14090 6.15690 6.18656 6.23470 6.33764 6.54520 6.56856 6.58230 6.63428 7.12544 7.12664 7.15234 7.15808 7.16306 7.17493 7.17768 7.18901 7.19131 7.19808 7.20527 7.20616 7.27578 7.27912 7.30415 7.31716 7.31982 7.32561 7.32732 7.33158 7.33322 7.35035 7.35218 7.36122 7.36479 7.37726 7.38380 7.38815 7.40145 7.41207 7.41635 7.43441 7.45417 7.46917 7.48818 7.48877 7.48959 7.51432 7.51629 7.55112 7.55457 7.58419 7.60459 7.62840 7.64657 7.64978 7.66114 7.66202 7.69754 7.70575 7.77372 7.77423 7.80296 7.80945 7.82877 7.88153 7.88264 7.89140 7.93478 7.94927 7.95034 7.95628 7.95742 7.96227 7.96533 7.99845 8.05735 8.07274 8.07452 8.08645 8.10267 8.10498 8.11147 8.13305 8.13559 8.13975 8.19864 8.22814 8.23999 8.26956 8.29946 8.32488 8.33189 8.36990 8.37495 8.42517 8.43182 8.50057 8.50974 8.63464 8.63493 8.73644 8.75554 9.38897 9.38928 10.43811 10.45221 10.52507 10.54136 10.54590 10.57950 10.77056 10.81222 10.82387 11.07604 11.10631 11.33192 11.41210 11.49022 11.50867 24.09867 24.10070 24.36617 24.41374 24.41421 24.45715 24.45780 24.95647 24.95656 25.01315 25.01401 25.15501 25.16039 25.35554 25.35569 25.42390 25.42426 25.76968 25.77063 36.14913 36.39626 36.41552 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 41 42 43 44 45 N N N C C C C 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 H -0.787320 -0.795725 -0.887430 0.415089 0.367259 0.444902 0.463562 0.412684 0.367827 -0.299038 -0.263062 -0.151196 -0.178256 -0.381777 -0.361566 -0.433985 -0.408434 -0.546308 -0.542819 0.279774 0.138518 -0.187767 0.109517 0.109630 0.131845 0.132322 0.120989 0.121000 0.161727 0.155421 0.122198 0.160910 0.122814 0.155190 0.168325 0.149043 0.127127 0.168376 0.127268 0.148987 0.158518 0.160483 0.199144 0.169047 0.155188 -0.00000 0.0041 -0.7627 -0.6306 0.9897 -129.6433 -126.9309 -135.6199 -0.0455 -0.0267 -2.6804 1.0881 3.8005 -4.8886 -0.0455 -0.0267 -2.6804 0.2780 2.1164 2.7252 -0.1839 -17.6504 -43.9014 -0.1401 7.9776 8.9474 -0.0279 -15649.5273 -1844.7042 -517.2908 -0.5215 -0.7871 -0.3552 -5.1361 -2.2408 9.7798 -2951.1339 -2905.4853 -398.7389 -61.2052 1.2714 -0.5534 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 ALCAMI 2024-08-03T00:00:00.000 0 Single Point Amitraz CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-902.4787171 RMSD=5.558e-09 Dipole=-0.0015096,0.2786549,-0.2719431 Quadrupole=0.8089467,3.1085389,-3.9174856,-0.0311062,0.0227916,1.4363939 PG=C01 [X(C19H23N3)] 0 0.0010729463 -0.8612043953 0.7498988509 0 2.3187671712 -0.8145623703 0.6050861059 0 -2.3280619585 -0.8259592426 0.6057604633 0 4.5542708542 -0.8665058657 -0.3187168224 0 -4.5603462545 -0.8652875457 -0.3270949779 0 3.4982350106 -0.1295295702 0.258952819 0 -3.505312886 -0.1360695878 0.262081734 0 5.9180273577 1.1694635406 -0.4010555064 0 -5.9205541956 1.1736919583 -0.3930389074 0 5.7329667461 -0.1977921176 -0.642492999 0 -5.7368567439 -0.1913284328 -0.6478771453 0 3.6774498835 1.2344224733 0.5194966449 0 -3.6831332878 1.2254057135 0.5360318281 0 4.8698589663 1.8750159284 0.1896941061 0 -4.8732514461 1.8714125709 0.2083898593 0 4.3863600847 -2.3380897284 -0.5952735646 0 -4.3935168472 -2.3339820222 -0.6191603559 0 7.2288556134 1.8383350117 -0.7378591651 0 -7.2291658887 1.8481302374 -0.7273537397 0 1.1898896772 -0.2820967703 0.3525209243 0 -1.1979346627 -0.2950060012 0.3590579398 0 0.0325987885 -2.1145484848 1.5050316368 0 6.5410780022 -0.7635053711 -1.0983654158 0 -6.5441940361 -0.7509447192 -1.1125561385 0 2.8875059971 1.7886397679 1.0152681243 0 -2.8939968987 1.7729586401 1.0404116669 0 4.9859855074 2.9318080709 0.4080621741 0 -4.9883162384 2.9261412359 0.4370423352 0 4.053620558 -2.865461659 0.3026860406 0 3.6223231216 -2.5125179192 -1.3593973165 0 5.321981338 -2.7826198889 -0.9405509138 0 -4.0668547726 -2.8724193796 0.2745280955 0 -5.3280429663 -2.772965041 -0.9743374645 0 -3.6256195232 -2.5013821381 -1.3809118713 0 8.0060637192 1.5692323685 -0.0142476897 0 7.5871477592 1.5361568765 -1.726049217 0 7.1348968547 2.9266214575 -0.7319316869 0 -8.0086970564 1.5744791585 -0.0079556631 0 -7.1329924575 2.9361313183 -0.7118794707 0 -7.5856467058 1.5551549323 -1.7189576984 0 1.0676219695 0.6570515754 -0.1972977447 0 -1.0787172327 0.6463877665 -0.1875812634 0 -0.9669980029 -2.3068104012 1.8852152447 0 0.7526593376 -2.0231306734 2.3176962211 0 0.3478047177 -2.9348159409 0.8559208509