Gaussian 16 GINC-BELVIS16 APULGAR Optimization Imiprothrin_RS CONF1 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 638 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H22N2O4)] C1[X(C17H22N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 296.1928999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9031,1.8648,-.9939;1.1703,1.0681,1.0783;-1.561,2.3467,2.0159;-1.7568,.874,-2.2972;-1.3282,1.7811,-.2102;-2.9031,.2427,-.4005;3.8589,-.1007,.0785;2.8355,-1.1058,-.3232;2.6399,.3709,-.6856;5.1455,-.0777,-.7153;4.0654,.2553,1.5307;1.9579,-1.7912,.6554;1.5292,1.114,-.0653;.7902,-2.3609,.3564;-.0121,-3.0773,1.399;.1858,-2.3344,-1.0144;-.2209,2.6093,-.5831;-1.8502,1.6839,1.0636;-1.9788,.9386,-1.1175;-2.9075,.5994,.9898;-3.8138,-.6991,-.989;-3.7325,-2.0155,-.3623;-3.6792,-3.0892,.1698;3.0943,-1.7074,-1.1907;2.8044,.6195,-1.7274;5.8624,-.7896,-.3023;4.9876,-.3403,-1.7624;5.6049,.9117,-.6869;4.4947,1.2547,1.617;3.1544,.2405,2.1202;4.7741,-.4445,1.9783;2.3114,-1.8474,1.6792;.4896,-3.0902,2.3656;-.989,-2.6042,1.5296;-.2061,-4.1123,1.105;.2295,-3.3234,-1.4792;-.8721,-2.0694,-.9643;.6731,-1.628,-1.6839;.0043,3.2538,.2675;-.4835,3.2153,-1.4471;-2.6355,-.2377,1.64;-3.8739,.9879,1.324;-3.5766,-.7737,-2.0514;-4.8439,-.3328,-.9186;-3.6269,-4.045,.6334; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499496/Gau-2712465.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499496/" 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 Imiprothrin_RS 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 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 -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 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3483 1.4095 1.1996 1.1958 1.2022 1.4322 1.38 1.3986 1.3611 1.4353 1.4362 1.4896 1.514 1.5119 1.5093 1.533 1.4825 1.0869 1.4733 1.0837 1.0915 1.0909 1.0913 1.0912 1.0852 1.092 1.3332 1.0846 1.4979 1.4984 1.0892 1.0932 1.0933 1.0935 1.0918 1.0884 1.0907 1.0875 1.5164 1.0942 1.0939 1.4602 1.0911 1.0956 1.1995 1.0636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 117.6301 124.994 122.6203 112.3593 112.6592 123.3697 123.9112 116.9543 120.8358 114.5459 121.4805 112.655 122.7269 115.1569 121.723 112.0166 114.3278 123.4797 115.7529 118.8513 115.3984 113.792 110.5054 112.1558 111.0003 107.5318 107.7572 107.707 110.2406 113.8717 109.3895 107.4449 107.4091 108.2636 124.6146 117.0095 118.3595 122.611 109.9383 127.4233 121.1591 123.4261 115.4145 112.1245 110.7828 111.1357 108.1041 108.0062 106.4577 110.8981 110.6798 113.1791 106.1271 107.9189 107.7258 112.7691 112.0102 104.7967 107.3557 110.0237 109.8855 127.2014 127.1413 105.615 125.6681 127.9369 106.389 102.8672 112.6279 112.7632 110.1761 110.3059 108.0433 112.3344 107.8155 110.5248 110.1323 109.0343 106.8499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 A82 A83 21 22 21 22 22 23 22 23 23 45 23 45 2 7 2 7 -1 -1 -2 -2 180.1464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.809 178.8386 180.5543 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 42 -0.4527 177.7715 -66.8034 54.436 173.5299 114.3561 -9.4933 -129.0439 -63.6319 172.5188 52.9681 7.5253 -174.7186 -174.307 3.4491 -5.1478 175.688 176.6344 -2.5298 -178.7196 0.4194 -1.4374 177.7016 1.5578 -117.0304 120.3666 -175.7073 65.7045 -56.8985 124.7391 3.214 -113.2359 -58.2832 -179.8083 63.7418 144.7469 -2.6931 0.9591 -146.4808 -145.5599 3.3166 -4.648 144.2286 -86.8707 33.0989 153.6344 -155.8543 -35.8847 84.6508 59.7844 179.754 -59.7106 -155.3699 -34.5333 86.7364 -82.151 38.6857 159.9553 59.4242 -179.7391 -58.4694 -1.4641 -141.9481 139.1035 -1.3805 158.3336 -23.1699 85.7584 -95.7451 -53.9836 124.5129 154.3454 -27.5381 -136.1558 41.9606 4.9283 -176.9553 177.751 -2.4363 -0.7268 179.0859 -1.9159 118.9537 -122.9083 178.2573 -60.8732 57.2648 108.723 -133.7652 -12.726 -71.4545 46.0572 167.0965 174.8288 -64.8803 54.3171 -2.9291 117.3619 -123.4408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 661 A 638 A 1004 661 2064.9092402084 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= 638 RedAO= T EigKep= 1.18D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 Berny optimization. local minimum Step number 25 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00075 0.00293 0.00540 0.00614 0.00731 0.01017 0.01188 0.01233 0.01399 0.01427 0.01540 0.01762 0.01841 0.01967 0.02190 0.02316 0.02469 0.02735 0.02915 0.03175 0.03332 0.03706 0.04138 0.04429 0.04937 0.05401 0.05574 0.05610 0.05788 0.05944 0.06336 0.06920 0.07058 0.07112 0.07160 0.07349 0.07367 0.07434 0.07965 0.08248 0.08315 0.08623 0.08964 0.09543 0.09987 0.10585 0.11020 0.11895 0.12711 0.15058 0.15627 0.15973 0.15985 0.15998 0.16001 0.16001 0.16003 0.16006 0.16009 0.16026 0.16042 0.16057 0.16078 0.16107 0.16358 0.17235 0.18260 0.19584 0.22469 0.22707 0.23580 0.23949 0.24407 0.24655 0.24839 0.24993 0.25037 0.25181 0.26059 0.26086 0.27760 0.29687 0.30029 0.31179 0.31296 0.31565 0.32069 0.32694 0.33065 0.34180 0.34346 0.34364 0.34416 0.34456 0.34463 0.34580 0.34612 0.34642 0.34668 0.34691 0.34697 0.34716 0.34832 0.34910 0.35083 0.35161 0.35235 0.35355 0.35473 0.35580 0.35946 0.36382 0.37178 0.38138 0.38449 0.39828 0.40553 0.43497 0.44967 0.47296 0.50411 0.51789 0.59415 1.03612 1.04767 1.06146 1.07149 1.36846 -4.38408894e-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 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.59139 2.70243 2.28057 2.27253 2.28661 2.72669 2.62878 2.67160 2.59171 2.74176 2.74488 2.83430 2.88746 2.87285 2.86814 2.94045 2.81198 2.05360 2.78584 2.04598 2.06866 2.06590 2.06807 2.06756 2.05441 2.06906 2.52978 2.05148 2.84642 2.84667 2.06321 2.07043 2.07289 2.07231 2.06732 2.05937 2.06008 2.05485 2.88364 2.06701 2.06905 2.76497 2.06534 2.07516 2.26932 2.00867 2.03610 2.17760 2.14559 1.95950 1.96252 2.13749 2.16853 2.04143 2.10376 2.00152 2.10610 1.97329 2.15200 2.00743 2.12409 1.94187 1.99821 2.15933 2.03664 2.06035 2.01696 1.98008 1.92257 1.95361 1.93197 1.88324 1.88447 1.88582 1.91862 1.96874 1.91032 1.88006 1.88118 1.90272 2.17788 2.03810 2.06718 2.13319 1.91581 2.23313 2.11827 2.15574 2.00912 1.95541 1.93182 1.93295 1.89550 1.89078 1.85391 1.93187 1.92325 1.97479 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0.00001 0.00000 0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00005 0.00004 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00003 -0.00000 0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00000 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00009 0.00015 0.00012 0.00020 0.00026 0.00023 0.00014 0.00005 0.00005 -0.00005 -0.00016 -0.00014 -0.00007 -0.00004 0.00015 0.00012 -0.00028 -0.00031 -0.00015 -0.00012 -0.00010 0.00029 0.00032 0.00033 0.00021 0.00021 0.00022 -0.00027 -0.00026 -0.00026 0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00001 0.00004 0.00001 0.00007 0.00002 0.00007 0.00002 0.00020 0.00022 0.00016 0.00018 0.00017 0.00019 -0.00012 -0.00013 -0.00016 -0.00017 -0.00011 -0.00013 -0.00005 0.00001 -0.00007 -0.00001 0.00043 0.00043 0.00045 0.00037 0.00038 0.00040 -0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00011 0.00011 0.00008 2.59138 2.70248 2.28057 2.27253 2.28661 2.72667 2.62878 2.67159 2.59171 2.74176 2.74489 2.83426 2.88750 2.87285 2.86813 2.94048 2.81198 2.05360 2.78584 2.04598 2.06866 2.06589 2.06807 2.06756 2.05441 2.06907 2.52979 2.05148 2.84643 2.84667 2.06321 2.07043 2.07290 2.07232 2.06732 2.05937 2.06008 2.05485 2.88364 2.06701 2.06906 2.76497 2.06534 2.07517 2.26932 2.00867 2.03608 2.17755 2.14563 1.95950 1.96251 2.13747 2.16849 2.04142 2.10376 2.00150 2.10613 1.97329 2.15203 2.00738 2.12411 1.94184 1.99822 2.15931 2.03664 2.06035 2.01698 1.98010 1.92258 1.95362 1.93198 1.88323 1.88446 1.88581 1.91863 1.96875 1.91032 1.88007 1.88117 1.90270 2.17791 2.03810 2.06717 2.13319 1.91583 2.23312 2.11826 2.15576 2.00912 1.95541 1.93184 1.93295 1.89550 1.89076 1.85392 1.93187 1.92325 1.97480 1.85371 1.89312 1.88241 1.95905 1.94262 1.82074 1.86530 1.92182 1.95612 2.21863 2.21980 1.84416 2.19282 2.23329 1.85706 1.79829 1.96294 1.96410 1.91998 1.91861 1.89804 1.96228 1.86372 1.92418 1.92910 1.90830 1.87394 3.13876 3.13462 3.11911 3.15268 -0.04045 3.05557 -1.18381 0.90610 3.01897 1.98884 -0.14559 -2.27421 -1.11619 3.03257 0.90395 0.13720 -3.03948 -3.03756 0.06895 -0.11857 3.02920 3.05549 -0.07994 -3.07801 0.05722 -0.11284 3.02239 -0.01654 -2.08316 2.04903 -2.97803 1.23853 -0.91246 2.29410 0.17556 -1.85484 -1.04500 3.11964 1.08923 2.52577 -0.06835 0.01017 -2.58394 -2.56179 0.06638 -0.10631 2.52186 -1.52025 0.57505 2.68005 -2.73461 -0.63931 1.46569 1.04080 3.13610 -1.04208 -2.74888 -0.65030 1.47127 -1.46934 0.62925 2.75081 0.99626 3.09484 -1.06677 -0.02327 -2.44934 2.41565 -0.01042 2.77878 -0.36906 1.51062 -1.63722 -0.90772 2.22762 2.77212 -0.41837 -2.31119 0.78151 0.12928 -3.06120 3.10830 -0.04474 -0.02695 3.10320 0.01517 2.13366 -2.09805 -3.11589 -0.99739 1.05408 2.02654 -2.21141 -0.10250 -1.12584 0.91939 3.02831 3.07516 -1.11160 0.97803 -0.03132 2.06511 -2.12844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001232 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.837960e-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 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3713 1.4301 1.2068 1.2026 1.21 1.4429 1.3911 1.4137 1.3715 1.4509 1.4525 1.4998 1.528 1.5202 1.5178 1.556 1.488 1.0867 1.4742 1.0827 1.0947 1.0932 1.0944 1.0941 1.0871 1.0949 1.3387 1.0856 1.5063 1.5064 1.0918 1.0956 1.0969 1.0966 1.094 1.0898 1.0901 1.0874 1.526 1.0938 1.0949 1.4632 1.0929 1.0981 1.2009 1.0629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 116.6597 124.7674 122.9332 112.2711 112.4439 122.4692 124.2478 116.9656 120.5364 114.6789 120.6708 113.0611 123.3005 115.0171 121.7016 111.2608 114.4888 123.7206 116.6908 118.0495 115.5636 113.4504 110.1551 111.9337 110.6935 107.9016 107.9722 108.0495 109.9287 112.8007 109.4533 107.7194 107.7837 109.0179 124.7835 116.7748 118.4408 122.2229 109.768 127.949 121.3682 123.5147 115.1141 112.0366 110.6851 110.75 108.6044 108.3335 106.2215 110.6879 110.1938 113.147 106.2099 108.4683 107.8545 112.247 111.3057 104.3203 106.8738 110.1091 112.0773 127.1181 127.1851 105.663 125.6391 127.9582 106.4016 103.0339 112.4676 112.5342 110.0082 109.9267 108.7508 112.4298 106.783 110.2476 110.53 109.3375 107.3694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 A81 A82 21 22 21 22 23 22 23 45 23 2 7 2 -1 -1 -2 179.837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5998 178.7114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 -2.3165 175.0731 -67.8285 51.9167 172.9759 113.9466 -8.35 -130.3095 -63.9644 173.739 51.7794 7.8528 -174.1523 -174.0418 3.9532 -6.7841 173.5682 175.0702 -4.5775 -176.3654 3.2715 -6.449 173.188 -0.9391 -119.3496 117.4069 -170.6451 70.9445 -52.299 131.4305 10.0465 -106.2872 -59.859 178.757 62.4233 144.7153 -3.9172 0.5814 -148.0512 -146.7788 3.804 -6.0902 144.4926 -87.1053 32.9465 153.5544 -156.6829 -36.6311 83.9768 59.6332 179.685 -59.7072 -157.4981 -37.2599 84.2984 -84.1875 36.0507 157.609 57.0812 177.3195 -61.1223 -1.337 -140.3377 138.4025 -0.5982 159.2006 -21.1584 86.5429 -93.8161 -52.0188 127.6222 158.8371 -23.9635 -132.4121 44.7872 7.4139 -175.3867 178.0954 -2.5637 -1.5401 177.8008 0.8444 122.2251 -120.2353 -178.5486 -57.168 60.3716 116.1145 -126.7024 -5.8704 -64.507 52.6761 173.508 176.1925 -63.6912 56.0375 -1.8007 118.3156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0532754237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 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3.490766 1.087145 2.807683 2.813571 3.972379 4.699080 5.062463 4.915737 5.253826 6.079032 6.099684 7.670761 7.724689 7.970043 3.852609 3.856779 3.799380 4.338020 3.786593 1.761528 0.000000 5.440837 3.990019 6.877107 7.937288 6.835349 7.952956 2.146919 3.076159 3.519572 2.787029 1.094901 3.377827 4.136919 4.700863 5.488565 5.799603 6.432595 6.958905 7.525217 7.703775 9.024574 8.948864 9.065497 3.813934 4.359258 2.591769 3.785571 3.156619 1.768511 1.776641 0.000000 4.762543 3.180817 5.564474 6.250584 5.356670 5.780600 2.843890 2.201864 3.267020 4.138509 2.754401 1.085595 3.505947 2.086838 2.660684 3.479530 5.545687 5.327060 5.709369 5.592652 6.644453 6.323015 6.306405 2.996764 4.243324 4.232218 4.634356 4.929940 3.815570 2.325579 2.827909 0.000000 5.947914 4.408706 5.564692 6.395398 5.603769 5.184541 5.083566 4.103850 5.111529 6.388868 4.995913 2.616077 4.951357 2.166776 1.091801 3.489113 6.333766 5.205290 5.668395 4.858350 5.723047 4.981042 4.632704 4.654054 6.003737 6.474263 6.733672 7.217730 5.998302 4.316634 5.042138 2.327317 0.000000 5.447639 4.383023 4.837290 5.090697 4.563508 3.615541 5.707565 4.537896 5.240444 7.061797 5.888689 3.211753 4.811352 2.152928 1.095626 2.794496 5.585732 4.189306 4.333249 3.463837 3.985713 3.217614 2.997700 4.999129 5.974088 7.375788 7.224966 7.859190 6.815337 5.158270 6.208155 3.434112 1.776425 0.000000 6.417575 5.422024 6.487603 6.139889 6.000404 5.056871 5.819240 4.515624 5.640422 6.959079 6.139109 3.202605 5.658740 2.154726 1.096928 2.819867 6.859707 5.831770 5.634333 5.157148 5.168587 4.181930 3.626292 4.691445 6.311052 7.063357 7.037954 7.906163 7.185757 5.630784 6.208523 3.430199 1.774458 1.753599 0.000000 5.270447 5.262752 6.738261 4.579928 5.334416 4.534175 5.210245 3.713890 4.601317 6.067568 6.146088 3.199812 4.914976 2.153829 2.850395 1.096622 5.961712 5.796637 4.607619 5.312398 4.533614 4.051523 4.043844 3.415720 4.834669 6.411496 5.750545 7.016870 7.094666 5.929272 6.460777 4.108061 3.844241 3.206963 2.689259 0.000000 4.160930 4.249592 5.166244 3.122943 3.696078 2.805921 5.189884 3.841149 4.230292 6.305347 5.970630 3.248212 4.017800 2.145633 2.753791 1.093978 4.531057 4.139409 2.922953 3.635240 3.050202 2.916028 3.334254 3.940476 4.538509 6.858901 6.112927 7.090162 6.804171 5.536149 6.521236 4.124116 3.761294 2.556584 3.098166 1.751903 0.000000 3.644356 4.046433 5.905336 3.573072 4.244170 4.163939 3.974461 2.606306 3.048192 4.830351 5.084802 2.678562 3.414925 2.178862 3.493683 1.089773 4.535191 5.003590 3.728873 4.966305 4.605135 4.654656 5.036895 2.401227 3.143082 5.414981 4.477595 5.652559 5.887009 4.961859 5.625719 3.755345 4.327494 3.772643 3.843517 1.774072 1.765062 0.000000 2.089596 2.558283 2.517528 3.946146 2.045371 4.261319 5.161013 5.218245 4.029553 6.292312 5.252676 5.363984 2.637929 5.584177 6.316214 5.659308 1.090149 2.559477 3.368619 4.018020 5.669306 6.575879 7.448792 5.997018 4.345898 7.218633 6.548791 6.265233 5.226755 4.700392 6.307703 5.692318 6.545051 5.966825 7.319636 6.740434 5.318186 5.354931 0.000000 1.999182 3.712796 3.755403 2.811239 2.084037 4.010880 5.739313 5.568755 4.323763 6.665738 6.260263 5.913750 3.245149 5.923253 6.820485 5.525687 1.087378 3.266553 2.763223 4.352073 5.189607 6.332657 7.355896 6.074398 4.230194 7.685755 6.626187 6.688728 6.305200 5.889538 7.322720 6.520483 7.304574 6.441244 7.682873 6.509892 5.090037 5.036734 1.806074 0.000000 4.911544 4.100620 2.828906 4.230066 3.055416 2.124722 6.605555 5.744398 5.756903 8.064797 6.645884 4.749923 4.709972 4.001547 3.563622 4.237557 4.371419 2.160360 3.099753 1.093814 2.981146 2.989022 3.474158 6.402706 6.418601 8.631934 8.274691 8.608969 7.290897 5.740450 7.271807 4.971153 3.928235 2.581888 4.325097 4.969948 3.469398 4.873008 4.591061 5.138811 0.000000 5.400682 5.078019 2.787676 4.194686 3.080135 2.126364 7.863703 7.103087 6.816103 9.281843 7.939119 6.310662 5.592473 5.592483 5.296706 5.540792 4.443171 2.160135 3.088896 1.094896 2.864290 3.445330 4.235961 7.738183 7.325603 9.970709 9.437968 9.707318 8.432324 7.043060 8.687836 6.603437 5.707325 4.289679 5.990818 6.269832 4.604994 6.011659 4.623869 4.933813 1.779095 0.000000 5.326770 6.057750 5.533512 2.455541 3.878770 2.054535 7.729656 6.558295 6.459752 8.814907 8.483141 6.112773 5.840121 5.061676 5.264200 4.013763 5.004939 4.345071 2.514217 3.423859 1.092933 2.111151 3.222480 6.654385 6.523382 9.534859 8.526841 9.432172 9.140041 7.946198 9.200772 6.915981 6.224930 4.553352 5.500867 4.310465 2.981952 4.292987 5.880285 5.094114 3.892859 3.818905 0.000000 6.155921 6.553234 5.157771 3.546180 4.143642 2.102319 8.731468 7.652285 7.507681 9.966509 9.239803 6.998398 6.620886 5.949317 5.796241 5.239673 5.475078 4.114513 3.109319 2.893683 1.098129 2.100192 3.195335 7.933365 7.727682 10.677936 9.823321 10.531246 9.857971 8.535425 9.966771 7.615992 6.601122 4.848886 6.103901 5.613738 4.146388 5.683310 6.126617 5.617405 3.447235 2.767179 1.765495 0.000000 7.797710 7.295780 6.967589 6.117183 6.431295 4.481021 8.600028 7.246976 7.944538 9.816506 8.994871 6.087896 7.543584 4.790659 3.835573 4.557283 7.718208 6.109978 5.613063 4.757075 3.726818 2.263770 1.062942 7.383903 8.433326 10.132379 9.751095 10.683332 9.933082 8.323078 9.292447 6.474695 4.568610 3.188205 3.415415 4.313620 3.971989 5.563640 8.289393 8.299314 4.156955 5.077539 4.244236 4.215824 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9634,-1.9482,-.9643;-1.33,-1.1058,1.0991;1.3258,-2.3555,2.2207;1.8519,-1.1362,-2.1777;1.2421,-1.9024,-.057;2.8592,-.3761,-.2298;-3.8271,.3212,-.0971;-2.6745,1.1998,-.4834;-2.6242,-.3267,-.7813;-5.0773,.406,-.9578;-4.129,.0433,1.3642;-1.7626,1.8337,.507;-1.6185,-1.1385,-.0723;-.53,2.2791,.2343;.3129,2.948,1.2883;.1232,2.1446,-1.1164;.1224,-2.7235,-.4495;1.6933,-1.7485,1.2498;1.9824,-1.1225,-.9748;2.7866,-.6858,1.1857;3.8919,.4471,-.8345;3.9198,1.8022,-.2832;3.9501,2.9048,.1915;-2.8199,1.7744,-1.3942;-2.7471,-.6041,-1.8206;-5.7299,1.2075,-.5972;-4.8392,.6119,-2.0047;-5.6398,-.5319,-.9161;-4.7033,-.8833,1.4567;-3.2307,-.0625,1.9672;-4.7385,.8565,1.7716;-2.1392,1.9416,1.5194;-.1982,2.9963,2.2519;1.2607,2.4149,1.4218;.5757,3.9691,.9856;.3105,3.1316,-1.5561;1.1009,1.6641,-1.0169;-.4667,1.559,-1.8211;-.1785,-3.2905,.4316;.4055,-3.3716,-1.2755;2.5019,.1809,1.7892;3.7256,-1.0926,1.575;3.686,.474,-1.9076;4.8768,-.02,-.7013;3.9685,3.885,.6023; 0.3868842 0.1986887 0.1635789 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= 658 656 656 657 658 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= 638 RedAO= T EigKep= 1.15D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 656 656 656 656 656 MxSgAt= 45 MxSgA2= 45. 1 4.98959948e-01 7.33420045e-01 -3.04624042e-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 8 8 8 8 7 7 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 0.002173104 0.003378119 -0.014101771 -0.004167455 -0.000501581 0.014251684 0.003639921 0.007561353 0.010786897 0.002933516 -0.000997006 -0.015265423 0.003994366 0.003339094 0.000483823 -0.002190797 -0.002431457 -0.000268079 0.005778782 0.000039810 0.002438939 -0.000291194 -0.009017666 -0.000107190 -0.003240462 0.007108101 -0.006795495 0.003247138 -0.000083713 -0.002708611 0.000166078 0.000929121 0.004358319 0.002526074 -0.000915427 0.001955545 0.010155335 -0.005942618 -0.002014148 -0.000788176 -0.001002787 0.000448200 -0.001806270 -0.001148080 0.002845293 -0.001627781 0.001751470 -0.003414083 -0.004502132 0.013072172 0.000720032 -0.003642942 -0.003216690 -0.000001910 -0.002490152 -0.001084335 0.001412742 -0.003023447 -0.001548058 0.007944425 -0.004745919 -0.005111904 -0.003798740 -0.000687578 -0.001049522 -0.000699336 0.000237324 -0.003253247 0.001831546 -0.000274847 0.000074882 -0.000398447 -0.001288971 0.000814471 0.000522293 0.001230034 -0.001460282 0.001244919 -0.000631172 -0.000445187 -0.001566039 0.000721479 0.002139415 0.000349186 0.000793200 0.002027235 -0.000195797 -0.002343349 0.000316460 -0.000645164 0.001489707 -0.001510640 0.000587182 0.000258653 0.000454467 0.000662410 0.001079521 0.000137933 0.001603429 -0.001977669 0.000723615 -0.000280415 -0.000562858 -0.002160606 -0.001051750 0.000039931 -0.002367297 -0.000603193 -0.001857941 0.000496996 0.000394888 0.000895736 0.000955471 -0.000662082 0.000767390 -0.001966409 0.001803562 -0.000185465 -0.000991865 -0.001567900 0.000816943 -0.000380899 0.000289763 -0.000574198 0.001021511 0.000107057 0.001382235 0.000742447 -0.001136549 -0.001605713 0.001038540 0.000434151 0.000180024 0.000464590 -0.000194162 0.015265423 0.003664855 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1071.74885326028 -1071.74885489504 -0.000001634763 -1071.74885489881 -0.000000003773 -1071.74885490973 -0.000000010913 -1071.74885491167 -0.000000001949 -1071.74885491187 -0.000000000199 -1071.74885491182 0.000000000055 -1071.74885491180 0.000000000015 -1071.74885491196 -0.000000000159 -1071.74885491 9 1.067351371395e+03 -6.622904660230e+03 2.422091501725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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) PT228546S Mon Oct 7 19:26:05 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 O O O O N N 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 0.080596 -0.137338 -0.296165 -0.292527 0.035209 0.064783 -0.046621 0.157716 0.144521 -0.192759 -0.629221 -0.256360 -0.675050 0.647352 -0.638904 -0.912952 0.037391 0.071388 -0.155513 -0.225816 -0.596672 1.679569 -1.426459 0.164539 0.166183 0.149343 0.133177 0.150043 0.142385 0.165011 0.138976 0.112608 0.136657 0.132164 0.142388 0.156310 0.160580 0.157905 0.193186 0.190496 0.215585 0.186125 0.217880 0.191749 0.160541 -0.00000 -19.17185 -19.12252 -19.11561 -19.11192 -14.37845 -14.37247 -10.32448 -10.30553 -10.30439 -10.27971 -10.25886 -10.24254 -10.20221 -10.19774 -10.19332 -10.19237 -10.18881 -10.17890 -10.16932 -10.16469 -10.16291 -10.16165 -10.15851 -1.11769 -1.09363 -1.06822 -1.02894 -0.99994 -0.94699 -0.88851 -0.82018 -0.81132 -0.77217 -0.75552 -0.73914 -0.72497 -0.70138 -0.69547 -0.69301 -0.65603 -0.64276 -0.60665 -0.57156 -0.56458 -0.55569 -0.54106 -0.53203 -0.52736 -0.50456 -0.50221 -0.49071 -0.48542 -0.48230 -0.47357 -0.47234 -0.45675 -0.45170 -0.44892 -0.44036 -0.44025 -0.43860 -0.43162 -0.42773 -0.41710 -0.40888 -0.40115 -0.39155 -0.38879 -0.38717 -0.37708 -0.37245 -0.36841 -0.35739 -0.33644 -0.33092 -0.31353 -0.30593 -0.30447 -0.30206 -0.30030 -0.29108 -0.28484 -0.28046 -0.27354 -0.23500 -0.02744 -0.02085 -0.01139 -0.00229 0.00077 0.00271 0.01049 0.01494 0.02027 0.02085 0.02219 0.02620 0.02900 0.03504 0.04125 0.04279 0.04377 0.04607 0.05100 0.05696 0.05976 0.06071 0.06379 0.06768 0.06825 0.07690 0.07964 0.08302 0.08741 0.09056 0.09581 0.10127 0.10434 0.10681 0.10885 0.11104 0.11356 0.11642 0.11920 0.12263 0.12546 0.12902 0.13411 0.13744 0.14034 0.14087 0.14538 0.14680 0.15183 0.15355 0.15492 0.15847 0.16155 0.16382 0.16495 0.16575 0.17133 0.17423 0.17490 0.17953 0.18163 0.18644 0.18941 0.19174 0.19364 0.19589 0.19750 0.20093 0.20342 0.20732 0.20956 0.21170 0.21346 0.21470 0.21550 0.21892 0.22078 0.22456 0.22740 0.22901 0.23501 0.23679 0.23850 0.24109 0.24539 0.24788 0.25179 0.25277 0.25617 0.25938 0.26355 0.26661 0.26853 0.27140 0.27457 0.27854 0.28355 0.28593 0.28712 0.29142 0.29353 0.29571 0.30051 0.30221 0.30941 0.31211 0.31431 0.31811 0.31962 0.32554 0.33009 0.33127 0.33718 0.34117 0.34410 0.34815 0.35268 0.35798 0.36253 0.36750 0.36922 0.37261 0.37627 0.38088 0.38580 0.39008 0.39790 0.39988 0.40795 0.41357 0.41865 0.42461 0.42628 0.43355 0.44100 0.44271 0.44557 0.45212 0.45756 0.46181 0.46731 0.46960 0.47912 0.48595 0.49319 0.49878 0.51512 0.52097 0.52554 0.52916 0.53531 0.54629 0.55183 0.55719 0.56292 0.56827 0.57255 0.58102 0.58241 0.58982 0.59424 0.60046 0.60454 0.60725 0.61486 0.62186 0.62759 0.63366 0.64034 0.65103 0.65611 0.65667 0.65936 0.66410 0.66781 0.67291 0.67926 0.68235 0.68560 0.68925 0.69500 0.69668 0.70324 0.70459 0.70671 0.71132 0.71475 0.71756 0.72221 0.72482 0.72982 0.73314 0.74019 0.74646 0.75381 0.75792 0.75961 0.76533 0.76976 0.77275 0.77463 0.78283 0.78693 0.79385 0.79720 0.81193 0.81932 0.83300 0.84002 0.84807 0.85882 0.87356 0.87520 0.89616 0.90133 0.90877 0.91504 0.92859 0.93712 0.94536 0.95155 0.95952 0.97338 0.98230 0.99719 1.00315 1.00473 1.01246 1.03058 1.03448 1.04677 1.04914 1.07007 1.07723 1.08057 1.09280 1.10858 1.11419 1.12189 1.13588 1.14484 1.14996 1.16357 1.17213 1.17946 1.18265 1.19266 1.20471 1.22063 1.23022 1.23188 1.24845 1.25292 1.25990 1.27317 1.27963 1.28447 1.28638 1.29893 1.30330 1.30741 1.31955 1.32238 1.33388 1.35305 1.36294 1.37815 1.38159 1.39110 1.39655 1.40296 1.41225 1.42819 1.43364 1.43819 1.44147 1.45050 1.45728 1.46314 1.46566 1.46919 1.47368 1.49148 1.49753 1.50079 1.51176 1.51805 1.53134 1.54326 1.55086 1.55357 1.57169 1.57762 1.57950 1.58251 1.59026 1.59552 1.60185 1.61305 1.61766 1.62304 1.62721 1.63914 1.64346 1.64442 1.65348 1.66007 1.66501 1.66888 1.67032 1.68255 1.68381 1.69504 1.70212 1.70734 1.71455 1.72207 1.72816 1.73810 1.75796 1.75803 1.76596 1.77191 1.77657 1.78900 1.79864 1.80686 1.81312 1.81735 1.82957 1.83430 1.83811 1.84551 1.86241 1.86996 1.88363 1.89003 1.89140 1.90543 1.91439 1.91917 1.93128 1.93959 1.95086 1.95202 1.97261 1.97635 1.98350 1.99649 2.00797 2.02031 2.02533 2.03837 2.04885 2.06412 2.06900 2.08010 2.08902 2.10431 2.12122 2.12552 2.13484 2.14757 2.14868 2.17044 2.17640 2.18977 2.19586 2.20546 2.21475 2.23088 2.23989 2.25251 2.27991 2.29756 2.30816 2.33639 2.35678 2.37687 2.38366 2.40447 2.42351 2.43021 2.44698 2.45423 2.46884 2.47368 2.48077 2.49802 2.51056 2.51638 2.52097 2.52692 2.53027 2.54032 2.54570 2.54712 2.54879 2.55369 2.56047 2.56784 2.57343 2.58717 2.58983 2.61494 2.62993 2.63330 2.63967 2.64400 2.65327 2.65835 2.66289 2.66869 2.67721 2.69504 2.70227 2.72255 2.72992 2.74310 2.74878 2.75968 2.76057 2.77317 2.78145 2.79300 2.80490 2.80997 2.81837 2.84116 2.84752 2.86370 2.86697 2.87350 2.88272 2.88892 2.90183 2.90841 2.91362 2.91431 2.91759 2.93208 2.94207 2.94950 2.96501 2.96735 2.97540 2.97709 2.98437 3.00566 3.01284 3.01700 3.02056 3.03146 3.04526 3.06849 3.09340 3.09696 3.13609 3.14503 3.15845 3.17425 3.18892 3.20849 3.22684 3.24147 3.25690 3.27579 3.32160 3.34531 3.36670 3.37949 3.38123 3.40975 3.42972 3.47031 3.49346 3.51704 3.54047 3.55257 3.56475 3.58986 3.60175 3.61462 3.64875 3.69706 3.71424 3.73080 3.74948 3.75495 3.77155 3.79038 3.81267 3.83765 3.83912 3.84265 3.85083 3.86205 3.86777 3.88154 3.91798 3.96017 3.97506 3.99668 4.05665 4.08297 4.11059 4.15007 4.15499 4.17107 4.27179 4.30477 4.34320 4.56337 4.61453 4.69367 4.89278 4.94410 5.07361 5.10249 5.11763 5.12435 5.16889 5.24185 5.33079 5.37211 5.42634 5.67003 5.78167 5.86768 5.91748 23.57251 23.72352 23.81864 23.83248 23.85334 23.86083 23.87140 23.88900 23.89409 23.92365 23.95333 23.97277 23.99586 24.00574 24.01118 24.28244 25.12799 35.49651 35.59753 49.93249 50.02156 50.05371 50.07497 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 O O O O N N 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 0.056764 -0.145685 -0.288122 -0.283082 0.045445 0.066706 -0.020690 0.192359 0.067791 -0.200270 -0.618892 -0.330920 -0.582531 0.666734 -0.639470 -0.898842 0.033952 0.037564 -0.158180 -0.206687 -0.594178 1.760381 -1.530862 0.164733 0.167231 0.150345 0.133131 0.150970 0.141277 0.166469 0.140653 0.116770 0.137928 0.127648 0.144809 0.151536 0.160671 0.155192 0.194831 0.192253 0.214173 0.188821 0.217843 0.192447 0.160984 -0.00000 5.28558749e-01 8.21016297e-01 -2.78286719e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3435 2.0868 -0.7073 2.5807 -118.8883 -132.7476 -151.7084 1.7211 5.3796 6.2070 15.5598 1.7005 -17.2603 1.7211 5.3796 6.2070 22.7259 -19.6587 -2.6237 18.4846 -13.6093 2.6311 -15.2391 25.5123 -9.4236 7.6922 -5861.3108 -2419.8002 -1230.1923 -82.3374 4.8183 120.7516 87.4058 12.9821 25.1858 -1412.7719 -1210.4258 -683.4801 13.0972 14.4617 17.7580 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1071.7488549 3.041E-9 3.826E-6 11.6398225,1.0370193,-12.6768418,2.0971931,-2.587725,-5.408804 C01 [X(C17H22N2O4)] -0.4566444 -0.8680692 -0.2623307 0.000004721 0.000000430 -0.000003774 -0.000000650 -0.000001373 -0.000003501 -0.000002220 0.000005235 0.000002512 -0.000003699 -0.000000044 0.000001219 0.000001401 -0.000004332 -0.000004283 0.000004275 -0.000003556 -0.000001333 -0.000001764 -0.000005333 -0.000000666 0.000002969 0.000001581 0.000018970 -0.000009581 0.000006989 -0.000011199 -0.000004023 0.000001951 0.000002035 -0.000002156 0.000004525 -0.000007101 0.000003526 -0.000000954 -0.000005452 0.000004063 -0.000000031 0.000005309 -0.000003160 -0.000000033 -0.000000964 0.000002413 0.000001062 -0.000002313 0.000001660 0.000000944 0.000004693 -0.000016859 -0.000002154 0.000003517 0.000009054 -0.000003790 -0.000004785 0.000004913 -0.000001274 0.000002393 -0.000007211 0.000007034 -0.000009056 -0.000001308 0.000001453 0.000003074 -0.000000184 -0.000007992 0.000001383 0.000000654 0.000000498 -0.000000116 0.000004285 0.000002695 -0.000002205 0.000000402 -0.000002174 0.000000663 0.000001771 0.000001213 -0.000001489 0.000001343 0.000000886 -0.000000401 0.000000958 0.000000782 -0.000001488 0.000000657 0.000000825 0.000000458 0.000000620 -0.000000874 0.000001262 0.000000787 0.000001183 0.000002072 0.000001140 0.000000246 0.000000472 -0.000000654 0.000001064 0.000001980 0.000000727 -0.000000873 0.000001894 0.000002486 -0.000000197 0.000002888 0.000000809 -0.000000370 0.000000324 -0.000000049 -0.000001045 -0.000000654 -0.000001054 -0.000001158 -0.000001002 0.000001933 -0.000000485 -0.000001949 -0.000000749 0.000005084 0.000000310 0.000001201 0.000000232 0.000003124 -0.000001467 -0.000004378 0.000002382 -0.000001576 -0.000002276 0.000000555 -0.000001126 -0.000001681 -0.000000545 0.000000720 0.000000466 0.000000789 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9199,1.9174,-1.0204;1.244,1.1954,1.0951;-1.5426,2.3016,2.0356;-1.771,.854,-2.319;-1.3183,1.755,-.2119;-2.8161,.1114,-.3843;3.8882,-.1019,.0816;2.819,-1.0765,-.3138;2.6779,.4277,-.686;5.1813,-.1356,-.7171;4.0996,.2613,1.54;1.9064,-1.7291,.6637;1.5856,1.1967,-.0623;.722,-2.2728,.3575;-.1225,-2.9526,1.4032;.1268,-2.2451,-1.0261;-.2404,2.6355,-.5924;-1.8202,1.6275,1.0792;-1.958,.8845,-1.1239;-2.8332,.488,1.0167;-3.7592,-.8092,-.9949;-3.72,-2.137,-.3815;-3.697,-3.2169,.1434;3.0473,-1.6792,-1.1888;2.8312,.6669,-1.7308;5.8695,-.8719,-.2898;5.0086,-.4042,-1.7627;5.6751,.8408,-.695;4.6034,1.2296,1.614;3.1681,.3296,2.0964;4.7434,-.4877,2.0127;2.2403,-1.765,1.696;.3437,-2.9216,2.3899;-1.1102,-2.4828,1.4684;-.2993,-4.0021,1.1379;.0295,-3.2614,-1.4263;-.8854,-1.8314,-.9936;.7082,-1.6508,-1.7307;-.0221,3.261,.2733;-.5274,3.2245,-1.4602;-2.5187,-.3287,1.673;-3.8157,.8438,1.3436;-3.5005,-.869,-2.0551;-4.7792,-.4079,-.9284;-3.6675,-4.1767,.5991; Gaussian 16 GINC-BELVIS16 APULGAR Optimization Imiprothrin_RS CONF1 gas EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9199,1.9174,-1.0204;1.244,1.1954,1.0951;-1.5426,2.3016,2.0356;-1.771,.854,-2.319;-1.3183,1.755,-.2119;-2.8161,.1114,-.3843;3.8882,-.1019,.0816;2.819,-1.0765,-.3138;2.6779,.4277,-.686;5.1813,-.1356,-.7171;4.0996,.2613,1.54;1.9064,-1.7291,.6637;1.5856,1.1967,-.0623;.722,-2.2728,.3575;-.1225,-2.9526,1.4032;.1268,-2.2451,-1.0261;-.2404,2.6355,-.5924;-1.8202,1.6275,1.0792;-1.958,.8845,-1.1239;-2.8332,.488,1.0167;-3.7592,-.8092,-.9949;-3.72,-2.137,-.3815;-3.697,-3.2169,.1434;3.0473,-1.6792,-1.1888;2.8312,.6669,-1.7308;5.8695,-.8719,-.2898;5.0086,-.4042,-1.7627;5.6751,.8408,-.695;4.6034,1.2296,1.614;3.1681,.3296,2.0964;4.7434,-.4877,2.0127;2.2403,-1.765,1.696;.3437,-2.9216,2.3899;-1.1102,-2.4828,1.4684;-.2993,-4.0021,1.1379;.0295,-3.2614,-1.4263;-.8854,-1.8314,-.9936;.7082,-1.6508,-1.7307;-.0221,3.261,.2733;-.5274,3.2245,-1.4602;-2.5187,-.3287,1.673;-3.8157,.8438,1.3436;-3.5005,-.869,-2.0551;-4.7792,-.4079,-.9284;-3.6675,-4.1767,.5991; Optimization Imiprothrin_RS 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 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 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 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3713 1.4301 1.2068 1.2026 1.21 1.4429 1.3911 1.4137 1.3715 1.4509 1.4525 1.4998 1.528 1.5202 1.5178 1.556 1.488 1.0867 1.4742 1.0827 1.0947 1.0932 1.0944 1.0941 1.0871 1.0949 1.3387 1.0856 1.5063 1.5064 1.0918 1.0956 1.0969 1.0966 1.094 1.0898 1.0901 1.0874 1.526 1.0938 1.0949 1.4632 1.0929 1.0981 1.2009 1.0629 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A78 A79 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 116.6597 124.7674 122.9332 112.2711 112.4439 122.4692 124.2478 116.9656 120.5364 114.6789 120.6708 113.0611 123.3005 115.0171 121.7016 111.2608 114.4888 123.7206 116.6908 118.0495 115.5636 113.4504 110.1551 111.9337 110.6935 107.9016 107.9722 108.0495 109.9287 112.8007 109.4533 107.7194 107.7837 109.0179 124.7835 116.7748 118.4408 122.2229 109.768 127.949 121.3682 123.5147 115.1141 112.0366 110.6851 110.75 108.6044 108.3335 106.2215 110.6879 110.1938 113.147 106.2099 108.4683 107.8545 112.247 111.3057 104.3203 106.8738 110.1091 112.0773 127.1181 127.1851 105.663 125.6391 127.9582 106.4016 103.0339 112.4676 112.5342 110.0082 109.9267 108.7508 112.4298 106.783 110.2476 110.53 109.3375 107.3694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 A82 A83 21 22 21 22 22 23 22 23 23 45 23 45 2 7 2 7 -1 -1 -2 -2 179.837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5998 178.7114 180.635 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 42 -2.3165 175.0731 -67.8285 51.9167 172.9759 113.9466 -8.35 -130.3095 -63.9644 173.739 51.7794 7.8528 -174.1523 -174.0418 3.9532 -6.7841 173.5682 175.0702 -4.5775 -176.3654 3.2715 -6.449 173.188 -0.9391 -119.3496 117.4069 -170.6451 70.9445 -52.299 131.4305 10.0465 -106.2872 -59.859 178.757 62.4233 144.7153 -3.9172 0.5814 -148.0512 -146.7788 3.804 -6.0902 144.4926 -87.1053 32.9465 153.5544 -156.6829 -36.6311 83.9768 59.6332 179.685 -59.7072 -157.4981 -37.2599 84.2984 -84.1875 36.0507 157.609 57.0812 177.3195 -61.1223 -1.337 -140.3377 138.4025 -0.5982 159.2006 -21.1584 86.5429 -93.8161 -52.0188 127.6222 158.8371 -23.9635 -132.4121 44.7872 7.4139 -175.3867 178.0954 -2.5637 -1.5401 177.8008 0.8444 122.2251 -120.2353 -178.5486 -57.168 60.3716 116.1145 -126.7024 -5.8704 -64.507 52.6761 173.508 176.1925 -63.6912 56.0375 -1.8007 118.3156 -121.9557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00068 0.00177 0.00200 0.00246 0.00265 0.00279 0.00451 0.00503 0.00612 0.00805 0.01462 0.01521 0.01903 0.02028 0.02087 0.02233 0.02516 0.02664 0.02862 0.03092 0.03302 0.03694 0.03725 0.04415 0.04486 0.04559 0.04606 0.04724 0.04929 0.05049 0.05266 0.05542 0.05592 0.05675 0.05752 0.05816 0.06005 0.06204 0.06527 0.06675 0.06837 0.07399 0.08407 0.08818 0.09069 0.09355 0.09491 0.10180 0.10543 0.11951 0.12114 0.12178 0.12513 0.12609 0.13770 0.13838 0.14066 0.14212 0.14374 0.14414 0.14623 0.14749 0.15035 0.15418 0.15801 0.16209 0.17011 0.17130 0.17714 0.18236 0.18481 0.19802 0.20808 0.20885 0.21038 0.21391 0.22215 0.22755 0.23481 0.24733 0.24918 0.25440 0.26295 0.27368 0.28479 0.29657 0.29923 0.31273 0.31571 0.31609 0.31702 0.32139 0.32342 0.32357 0.32609 0.32662 0.32770 0.32929 0.33137 0.33242 0.33388 0.33496 0.33521 0.33674 0.34013 0.34109 0.34229 0.34320 0.34552 0.34595 0.34962 0.35164 0.35365 0.35556 0.36743 0.37430 0.37861 0.39069 0.39630 0.41139 0.41573 0.43683 0.61119 0.79198 0.83713 0.85549 0.87219 1.09663 Angle between quadratic step and forces= 75.43 degrees. 1 2 0.00026470 0.00000004 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.59139 2.70243 2.28057 2.27253 2.28661 2.72669 2.62878 2.67160 2.59171 2.74176 2.74488 2.83430 2.88746 2.87285 2.86814 2.94045 2.81198 2.05360 2.78584 2.04598 2.06866 2.06590 2.06807 2.06756 2.05441 2.06906 2.52978 2.05148 2.84642 2.84667 2.06321 2.07043 2.07289 2.07231 2.06732 2.05937 2.06008 2.05485 2.88364 2.06701 2.06905 2.76497 2.06534 2.07516 2.26932 2.00867 2.03610 2.17760 2.14559 1.95950 1.96252 2.13749 2.16853 2.04143 2.10376 2.00152 2.10610 1.97329 2.15200 2.00743 2.12409 1.94187 1.99821 2.15933 2.03664 2.06035 2.01696 1.98008 1.92257 1.95361 1.93197 1.88324 1.88447 1.88582 1.91862 1.96874 1.91032 1.88006 1.88118 1.90272 2.17788 2.03810 2.06718 2.13319 1.91581 2.23313 2.11827 2.15574 2.00912 1.95541 1.93182 1.93295 1.89550 1.89078 1.85391 1.93187 1.92325 1.97479 1.85371 1.89313 1.88242 1.95908 1.94265 1.82073 1.86530 1.92177 1.95612 2.21863 2.21980 1.84417 2.19282 2.23329 1.85706 1.79828 1.96293 1.96409 1.92001 1.91858 1.89806 1.96227 1.86371 1.92418 1.92911 1.90830 1.87395 3.13875 3.13461 3.11910 3.15267 -0.04043 3.05560 -1.18383 0.90612 3.01900 1.98874 -0.14574 -2.27433 -1.11639 3.03232 0.90372 0.13706 -3.03953 -3.03760 0.06900 -0.11840 3.02934 3.05555 -0.07989 -3.07816 0.05710 -0.11256 3.02270 -0.01639 -2.08304 2.04914 -2.97832 1.23821 -0.91279 2.29389 0.17534 -1.85506 -1.04474 3.11990 1.08949 2.52576 -0.06837 0.01015 -2.58398 -2.56177 0.06639 -0.10629 2.52187 -1.52027 0.57503 2.68003 -2.73463 -0.63933 1.46567 1.04079 3.13609 -1.04209 -2.74886 -0.65031 1.47128 -1.46935 0.62920 2.75080 0.99626 3.09481 -1.06678 -0.02334 -2.44936 2.41558 -0.01044 2.77857 -0.36928 1.51046 -1.63740 -0.90790 2.22743 2.77223 -0.41824 -2.31103 0.78168 0.12940 -3.06108 3.10835 -0.04475 -0.02688 3.10321 0.01474 2.13323 -2.09850 -3.11626 -0.99777 1.05368 2.02658 -2.21137 -0.10246 -1.12586 0.91937 3.02829 3.07514 -1.11162 0.97804 -0.03143 2.06500 -2.12853 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00007 0.00007 0.00001 -0.00002 -0.00001 -0.00007 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00006 -0.00007 0.00004 -0.00007 0.00001 -0.00008 -0.00002 0.00005 0.00001 0.00005 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00000 0.00002 -0.00002 -0.00004 0.00002 -0.00001 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00007 -0.00004 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00004 0.00005 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00021 0.00017 0.00011 0.00015 0.00021 0.00022 0.00018 0.00023 0.00024 0.00009 0.00005 0.00006 0.00003 -0.00018 -0.00016 -0.00016 -0.00014 0.00021 0.00020 -0.00036 -0.00038 -0.00017 -0.00013 -0.00011 0.00041 0.00045 0.00047 0.00019 0.00020 0.00020 -0.00045 -0.00044 -0.00044 -0.00003 -0.00003 -0.00005 -0.00005 0.00010 0.00001 0.00009 -0.00001 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00006 0.00006 0.00006 0.00011 0.00016 0.00012 0.00011 0.00016 0.00011 0.00009 0.00014 0.00010 0.00020 0.00003 0.00016 0.00000 -0.00024 -0.00022 -0.00032 -0.00031 -0.00026 -0.00024 -0.00046 -0.00044 -0.00050 -0.00048 -0.00035 -0.00034 0.00001 0.00005 -0.00001 0.00003 0.00042 0.00041 0.00044 0.00038 0.00037 0.00040 0.00003 0.00002 0.00005 0.00007 0.00006 0.00008 0.00005 0.00004 0.00001 0.00008 0.00008 0.00004 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00005 0.00006 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00007 0.00007 0.00001 -0.00002 -0.00001 -0.00007 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00006 -0.00007 0.00004 -0.00007 0.00001 -0.00008 -0.00002 0.00005 0.00001 0.00005 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00000 0.00002 -0.00002 -0.00004 0.00002 -0.00001 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00007 -0.00004 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00004 0.00005 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00021 0.00017 0.00011 0.00015 0.00021 0.00022 0.00018 0.00023 0.00024 0.00009 0.00005 0.00006 0.00003 -0.00018 -0.00016 -0.00016 -0.00014 0.00021 0.00020 -0.00036 -0.00038 -0.00017 -0.00013 -0.00011 0.00041 0.00045 0.00047 0.00019 0.00020 0.00020 -0.00045 -0.00044 -0.00044 -0.00003 -0.00003 -0.00005 -0.00005 0.00010 0.00001 0.00009 -0.00001 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00006 0.00006 0.00006 0.00011 0.00016 0.00012 0.00011 0.00016 0.00011 0.00009 0.00014 0.00010 0.00020 0.00003 0.00016 0.00000 -0.00024 -0.00022 -0.00032 -0.00031 -0.00026 -0.00024 -0.00046 -0.00044 -0.00050 -0.00048 -0.00035 -0.00034 0.00001 0.00005 -0.00001 0.00003 0.00042 0.00041 0.00044 0.00038 0.00037 0.00040 0.00003 0.00002 0.00005 0.00007 0.00006 0.00008 0.00005 0.00004 0.00001 0.00008 0.00008 0.00004 2.59140 2.70247 2.28057 2.27254 2.28660 2.72666 2.62877 2.67158 2.59173 2.74176 2.74488 2.83425 2.88752 2.87284 2.86812 2.94046 2.81197 2.05361 2.78582 2.04597 2.06866 2.06590 2.06807 2.06756 2.05441 2.06907 2.52978 2.05148 2.84642 2.84666 2.06321 2.07044 2.07289 2.07232 2.06732 2.05937 2.06008 2.05485 2.88363 2.06702 2.06906 2.76498 2.06534 2.07517 2.26932 2.00867 2.03607 2.17753 2.14566 1.95951 1.96250 2.13748 2.16847 2.04145 2.10375 2.00152 2.10609 1.97329 2.15206 2.00736 2.12413 1.94180 1.99822 2.15925 2.03662 2.06040 2.01698 1.98013 1.92258 1.95362 1.93198 1.88322 1.88446 1.88581 1.91865 1.96875 1.91032 1.88008 1.88116 1.90268 2.17790 2.03809 2.06718 2.13319 1.91584 2.23311 2.11827 2.15574 2.00912 1.95541 1.93183 1.93296 1.89549 1.89076 1.85393 1.93186 1.92326 1.97480 1.85371 1.89311 1.88242 1.95907 1.94261 1.82076 1.86529 1.92184 1.95608 2.21862 2.21981 1.84416 2.19283 2.23328 1.85706 1.79829 1.96294 1.96410 1.91996 1.91863 1.89803 1.96227 1.86373 1.92419 1.92910 1.90830 1.87394 3.13875 3.13462 3.11911 3.15267 -0.04046 3.05559 -1.18362 0.90628 3.01911 1.98889 -0.14553 -2.27411 -1.11621 3.03255 0.90397 0.13714 -3.03948 -3.03754 0.06903 -0.11859 3.02917 3.05540 -0.08003 -3.07794 0.05729 -0.11292 3.02232 -0.01657 -2.08318 2.04903 -2.97791 1.23866 -0.91232 2.29408 0.17554 -1.85486 -1.04519 3.11946 1.08905 2.52573 -0.06840 0.01010 -2.58403 -2.56167 0.06640 -0.10621 2.52187 -1.52023 0.57507 2.68008 -2.73459 -0.63929 1.46571 1.04086 3.13615 -1.04203 -2.74875 -0.65015 1.47140 -1.46924 0.62936 2.75091 0.99635 3.09495 -1.06669 -0.02314 -2.44932 2.41574 -0.01044 2.77833 -0.36951 1.51014 -1.63771 -0.90816 2.22718 2.77178 -0.41868 -2.31152 0.78120 0.12905 -3.06141 3.10836 -0.04470 -0.02689 3.10324 0.01516 2.13364 -2.09807 -3.11588 -0.99740 1.05408 2.02661 -2.21135 -0.10241 -1.12579 0.91943 3.02837 3.07519 -1.11158 0.97805 -0.03135 2.06507 -2.12849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001144 0.000265 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.061848e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3713 1.4301 1.2068 1.2026 1.21 1.4429 1.3911 1.4137 1.3715 1.4509 1.4525 1.4998 1.528 1.5202 1.5178 1.556 1.488 1.0867 1.4742 1.0827 1.0947 1.0932 1.0944 1.0941 1.0871 1.0949 1.3387 1.0856 1.5063 1.5064 1.0918 1.0956 1.0969 1.0966 1.094 1.0898 1.0901 1.0874 1.526 1.0938 1.0949 1.4632 1.0929 1.0981 1.2009 1.0629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 116.6597 124.7674 122.9332 112.2711 112.4439 122.4692 124.2478 116.9656 120.5364 114.6789 120.6708 113.0611 123.3005 115.0171 121.7016 111.2608 114.4888 123.7206 116.6908 118.0495 115.5636 113.4504 110.1551 111.9337 110.6935 107.9016 107.9722 108.0495 109.9287 112.8007 109.4533 107.7194 107.7837 109.0179 124.7835 116.7748 118.4408 122.2229 109.768 127.949 121.3682 123.5147 115.1141 112.0366 110.6851 110.75 108.6044 108.3335 106.2215 110.6879 110.1938 113.147 106.2099 108.4683 107.8545 112.247 111.3057 104.3203 106.8738 110.1091 112.0773 127.1181 127.1851 105.663 125.6391 127.9582 106.4016 103.0339 112.4676 112.5342 110.0082 109.9267 108.7508 112.4298 106.783 110.2476 110.53 109.3375 107.3694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 A81 A82 21 22 21 22 23 22 23 45 23 2 7 2 -1 -1 -2 179.837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5998 178.7114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 -2.3165 175.0731 -67.8285 51.9167 172.9759 113.9466 -8.35 -130.3095 -63.9644 173.739 51.7794 7.8528 -174.1523 -174.0418 3.9532 -6.7841 173.5682 175.0702 -4.5775 -176.3654 3.2715 -6.449 173.188 -0.9391 -119.3496 117.4069 -170.6451 70.9445 -52.299 131.4305 10.0465 -106.2872 -59.859 178.757 62.4233 144.7153 -3.9172 0.5814 -148.0512 -146.7788 3.804 -6.0902 144.4926 -87.1053 32.9465 153.5544 -156.6829 -36.6311 83.9768 59.6332 179.685 -59.7072 -157.4981 -37.2599 84.2984 -84.1875 36.0507 157.609 57.0812 177.3195 -61.1223 -1.337 -140.3377 138.4025 -0.5982 159.2006 -21.1584 86.5429 -93.8161 -52.0188 127.6222 158.8371 -23.9635 -132.4121 44.7872 7.4139 -175.3867 178.0954 -2.5637 -1.5401 177.8008 0.8444 122.2251 -120.2353 -178.5486 -57.168 60.3716 116.1145 -126.7024 -5.8704 -64.507 52.6761 173.508 176.1925 -63.6912 56.0375 -1.8007 118.3156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 661 A 638 A 638 1004 661 85 85 2061.7670817036 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 -0.0541495064 0.000000 2.258706 0.000000 3.943456 3.142214 0.000000 3.171416 4.567592 4.594528 0.000000 2.385266 2.930322 2.323863 2.335886 0.000000 4.198052 4.455118 3.503529 2.320899 2.230382 0.000000 3.755352 3.114835 6.252141 6.221204 5.535511 6.723842 0.000000 3.615096 3.102805 5.996270 5.368009 5.014452 5.759315 1.499845 0.000000 2.328346 2.412024 5.360160 4.758222 4.237405 5.511296 1.527978 1.556017 0.000000 4.739873 4.534134 7.663493 7.202797 6.787820 8.008117 1.520245 2.574598 2.566249 0.000000 4.405523 3.037229 6.020220 7.050297 5.886720 7.179927 1.517752 2.620365 2.646553 2.534237 0.000000 4.135939 3.029502 5.479492 5.393687 4.827433 5.175618 2.629538 1.488038 2.658744 3.895006 3.088652 0.000000 1.371303 1.206824 3.925320 4.059157 2.960867 4.544930 2.647447 2.598421 1.474205 3.890094 3.124484 3.031544 0.000000 4.415306 3.584002 5.373048 4.811985 4.550799 4.330360 3.848911 2.505834 3.493887 5.060440 4.384969 1.338701 3.599897 0.000000 5.538641 4.378134 5.479324 5.573333 5.118535 4.453967 5.095024 3.888488 4.861436 6.368817 5.307876 2.481976 4.720352 1.506263 0.000000 4.237360 4.193454 5.730088 3.857214 4.330383 3.824333 4.468622 3.020047 3.710478 5.485748 5.352529 2.507644 3.860432 1.506391 2.542457 0.000000 1.430067 2.669268 2.951918 2.915021 1.442901 3.612303 4.999273 4.818303 3.660459 6.090091 5.386942 5.023547 2.384403 5.091112 5.934861 4.913577 0.000000 3.464196 3.094596 1.202570 3.485411 1.391090 2.330709 6.047527 5.547483 4.978794 7.440237 6.092862 5.032625 3.617807 4.711257 4.895323 4.818775 2.511234 0.000000 3.059371 3.908113 3.487533 1.210020 1.413749 1.371473 6.050140 5.226946 4.678825 7.223277 6.646689 4.995935 3.712337 4.398264 4.947490 3.761701 2.509715 2.329054 0.000000 4.503196 4.138860 2.448042 3.519812 2.325910 1.450877 6.811749 6.013741 5.768432 8.223596 6.956169 5.244395 4.603535 4.549233 4.397069 4.517154 3.731483 1.525954 2.346346 0.000000 5.415621 5.780917 4.875898 2.910758 3.625803 1.452526 7.755157 6.618752 6.562121 8.970176 8.326587 5.974600 5.784509 4.904268 4.854902 4.142954 4.940677 3.741544 2.475817 2.566494 0.000000 6.194781 6.158534 5.503194 4.061883 4.576584 2.423318 7.889368 6.624816 6.899569 9.129768 8.401810 5.737192 6.274201 4.505110 4.097845 3.901998 5.910125 4.462595 3.575672 3.103590 1.463159 0.000000 7.002185 6.692378 6.218976 5.132724 5.523053 3.483057 8.200180 6.873753 7.389876 9.437135 8.650710 5.820833 6.886801 4.523781 3.799201 4.115060 6.836662 5.278843 4.631540 3.903186 2.663885 1.200873 0.000000 4.182028 4.090444 6.878312 5.559727 5.639708 6.183226 2.192949 1.086717 2.197377 2.675678 3.509877 2.176194 3.417037 2.854904 4.288099 2.979239 5.457185 6.306427 5.624006 6.643883 6.864614 6.830680 7.044491 0.000000 2.391915 3.283946 5.999012 4.643387 4.550708 5.832055 2.234521 2.246623 1.082686 2.682308 3.531505 3.511337 2.148451 4.177466 5.625537 4.036075 3.821722 5.518547 4.832361 6.298088 6.793642 7.252650 7.823894 2.417558 0.000000 5.728209 5.252347 8.391578 8.091585 7.653164 8.741548 2.157850 3.057456 3.468808 1.094685 2.786585 4.165351 4.762612 5.373856 6.565035 5.950292 7.051517 8.200810 8.065358 8.904667 9.654687 9.673061 9.859233 3.069970 3.698084 0.000000 4.760056 4.989796 8.041582 6.917799 6.862694 7.961859 2.178965 2.710266 2.698820 1.093225 3.489542 4.155271 4.143770 5.134379 6.545644 5.269093 6.177450 7.670537 7.113524 8.367491 8.810687 9.005537 9.345161 2.408670 2.426831 1.768951 0.000000 4.886421 4.792187 7.854050 7.621187 7.069434 8.528119 2.164397 3.461032 3.025597 1.094375 2.795238 4.759588 4.153427 5.944373 7.239096 6.357358 6.182598 7.742545 7.645274 8.685956 9.582230 9.860770 10.247162 3.674187 3.031708 1.770675 1.770360 0.000000 4.580536 3.399423 6.253082 7.499499 6.219041 7.764822 2.152361 3.495563 3.104974 2.762576 1.094105 4.114782 3.452280 5.376929 6.314258 6.251705 5.505173 6.458152 7.118073 7.497335 8.994266 9.197640 9.530554 4.328798 3.826883 3.105459 3.772964 2.575064 0.000000 4.158108 2.335442 5.107203 6.645692 5.242860 6.481640 2.182729 2.812172 2.827005 3.490766 1.087145 2.807683 2.813571 3.972379 4.699080 5.062463 4.915737 5.253826 6.079032 6.099684 7.670761 7.724689 7.970043 3.852609 3.856779 3.799380 4.338020 3.786593 1.761528 0.000000 5.440837 3.990019 6.877107 7.937288 6.835349 7.952956 2.146919 3.076159 3.519572 2.787029 1.094901 3.377827 4.136919 4.700863 5.488565 5.799603 6.432595 6.958905 7.525217 7.703775 9.024574 8.948864 9.065497 3.813934 4.359258 2.591769 3.785571 3.156619 1.768511 1.776641 0.000000 4.762543 3.180817 5.564474 6.250584 5.356670 5.780600 2.843890 2.201864 3.267020 4.138509 2.754401 1.085595 3.505947 2.086838 2.660684 3.479530 5.545687 5.327060 5.709369 5.592652 6.644453 6.323015 6.306405 2.996764 4.243324 4.232218 4.634356 4.929940 3.815570 2.325579 2.827909 0.000000 5.947914 4.408706 5.564692 6.395398 5.603769 5.184541 5.083566 4.103850 5.111529 6.388868 4.995913 2.616077 4.951357 2.166776 1.091801 3.489113 6.333766 5.205290 5.668395 4.858350 5.723047 4.981042 4.632704 4.654054 6.003737 6.474263 6.733672 7.217730 5.998302 4.316634 5.042138 2.327317 0.000000 5.447639 4.383023 4.837290 5.090697 4.563508 3.615541 5.707565 4.537896 5.240444 7.061797 5.888689 3.211753 4.811352 2.152928 1.095626 2.794496 5.585732 4.189306 4.333249 3.463837 3.985713 3.217614 2.997700 4.999129 5.974088 7.375788 7.224966 7.859190 6.815337 5.158270 6.208155 3.434112 1.776425 0.000000 6.417575 5.422024 6.487603 6.139889 6.000404 5.056871 5.819240 4.515624 5.640422 6.959079 6.139109 3.202605 5.658740 2.154726 1.096928 2.819867 6.859707 5.831770 5.634333 5.157148 5.168587 4.181930 3.626292 4.691445 6.311052 7.063357 7.037954 7.906163 7.185757 5.630784 6.208523 3.430199 1.774458 1.753599 0.000000 5.270447 5.262752 6.738261 4.579928 5.334416 4.534175 5.210245 3.713890 4.601317 6.067568 6.146088 3.199812 4.914976 2.153829 2.850395 1.096622 5.961712 5.796637 4.607619 5.312398 4.533614 4.051523 4.043844 3.415720 4.834669 6.411496 5.750545 7.016870 7.094666 5.929272 6.460777 4.108061 3.844241 3.206963 2.689259 0.000000 4.160930 4.249592 5.166244 3.122943 3.696078 2.805921 5.189884 3.841149 4.230292 6.305347 5.970630 3.248212 4.017800 2.145633 2.753791 1.093978 4.531057 4.139409 2.922953 3.635240 3.050202 2.916028 3.334254 3.940476 4.538509 6.858901 6.112927 7.090162 6.804171 5.536149 6.521236 4.124116 3.761294 2.556584 3.098166 1.751903 0.000000 3.644356 4.046433 5.905336 3.573072 4.244170 4.163939 3.974461 2.606306 3.048192 4.830351 5.084802 2.678562 3.414925 2.178862 3.493683 1.089773 4.535191 5.003590 3.728873 4.966305 4.605135 4.654656 5.036895 2.401227 3.143082 5.414981 4.477595 5.652559 5.887009 4.961859 5.625719 3.755345 4.327494 3.772643 3.843517 1.774072 1.765062 0.000000 2.089596 2.558283 2.517528 3.946146 2.045371 4.261319 5.161013 5.218245 4.029553 6.292312 5.252676 5.363984 2.637929 5.584177 6.316214 5.659308 1.090149 2.559477 3.368619 4.018020 5.669306 6.575879 7.448792 5.997018 4.345898 7.218633 6.548791 6.265233 5.226755 4.700392 6.307703 5.692318 6.545051 5.966825 7.319636 6.740434 5.318186 5.354931 0.000000 1.999182 3.712796 3.755403 2.811239 2.084037 4.010880 5.739313 5.568755 4.323763 6.665738 6.260263 5.913750 3.245149 5.923253 6.820485 5.525687 1.087378 3.266553 2.763223 4.352073 5.189607 6.332657 7.355896 6.074398 4.230194 7.685755 6.626187 6.688728 6.305200 5.889538 7.322720 6.520483 7.304574 6.441244 7.682873 6.509892 5.090037 5.036734 1.806074 0.000000 4.911544 4.100620 2.828906 4.230066 3.055416 2.124722 6.605555 5.744398 5.756903 8.064797 6.645884 4.749923 4.709972 4.001547 3.563622 4.237557 4.371419 2.160360 3.099753 1.093814 2.981146 2.989022 3.474158 6.402706 6.418601 8.631934 8.274691 8.608969 7.290897 5.740450 7.271807 4.971153 3.928235 2.581888 4.325097 4.969948 3.469398 4.873008 4.591061 5.138811 0.000000 5.400682 5.078019 2.787676 4.194686 3.080135 2.126364 7.863703 7.103087 6.816103 9.281843 7.939119 6.310662 5.592473 5.592483 5.296706 5.540792 4.443171 2.160135 3.088896 1.094896 2.864290 3.445330 4.235961 7.738183 7.325603 9.970709 9.437968 9.707318 8.432324 7.043060 8.687836 6.603437 5.707325 4.289679 5.990818 6.269832 4.604994 6.011659 4.623869 4.933813 1.779095 0.000000 5.326770 6.057750 5.533512 2.455541 3.878770 2.054535 7.729656 6.558295 6.459752 8.814907 8.483141 6.112773 5.840121 5.061676 5.264200 4.013763 5.004939 4.345071 2.514217 3.423859 1.092933 2.111151 3.222480 6.654385 6.523382 9.534859 8.526841 9.432172 9.140041 7.946198 9.200772 6.915981 6.224930 4.553352 5.500867 4.310465 2.981952 4.292987 5.880285 5.094114 3.892859 3.818905 0.000000 6.155921 6.553234 5.157771 3.546180 4.143642 2.102319 8.731468 7.652285 7.507681 9.966509 9.239803 6.998398 6.620886 5.949317 5.796241 5.239673 5.475078 4.114513 3.109319 2.893683 1.098129 2.100192 3.195335 7.933365 7.727682 10.677936 9.823321 10.531246 9.857971 8.535425 9.966771 7.615992 6.601122 4.848886 6.103901 5.613738 4.146388 5.683310 6.126617 5.617405 3.447235 2.767179 1.765495 0.000000 7.797710 7.295780 6.967589 6.117183 6.431295 4.481021 8.600028 7.246976 7.944538 9.816506 8.994871 6.087896 7.543584 4.790659 3.835573 4.557283 7.718208 6.109978 5.613063 4.757075 3.726818 2.263770 1.062942 7.383903 8.433326 10.132379 9.751095 10.683332 9.933082 8.323078 9.292447 6.474695 4.568610 3.188205 3.415415 4.313620 3.971989 5.563640 8.289393 8.299314 4.156955 5.077539 4.244236 4.215824 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9634,-1.9482,-.9643;-1.33,-1.1058,1.0991;1.3258,-2.3555,2.2207;1.8519,-1.1362,-2.1777;1.2421,-1.9024,-.057;2.8592,-.3761,-.2298;-3.8271,.3212,-.0971;-2.6745,1.1998,-.4834;-2.6242,-.3267,-.7813;-5.0773,.406,-.9578;-4.129,.0433,1.3642;-1.7626,1.8337,.507;-1.6185,-1.1385,-.0723;-.53,2.2791,.2343;.3129,2.948,1.2883;.1232,2.1446,-1.1164;.1224,-2.7235,-.4495;1.6933,-1.7485,1.2498;1.9824,-1.1225,-.9748;2.7866,-.6858,1.1857;3.8919,.4471,-.8345;3.9198,1.8022,-.2832;3.9501,2.9048,.1915;-2.8199,1.7744,-1.3942;-2.7471,-.6041,-1.8206;-5.7299,1.2075,-.5972;-4.8392,.6119,-2.0047;-5.6398,-.5319,-.9161;-4.7033,-.8833,1.4567;-3.2307,-.0625,1.9672;-4.7385,.8565,1.7716;-2.1392,1.9416,1.5194;-.1982,2.9963,2.2519;1.2607,2.4149,1.4218;.5757,3.9691,.9856;.3105,3.1316,-1.5561;1.1009,1.6641,-1.0169;-.4667,1.559,-1.8211;-.1785,-3.2905,.4316;.4055,-3.3716,-1.2755;2.5019,.1809,1.7892;3.7256,-1.0926,1.575;3.686,.474,-1.9076;4.8768,-.02,-.7013;3.9685,3.885,.6023; 0.3868842 0.1986887 0.1635789 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= 638 RedAO= T EigKep= 1.15D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 658 656 656 657 658 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.74885491191 -1071.74885491191 -0.000000000006 -1071.74885491 2 1.067351371470e+03 -6.622904660230e+03 2.422091501651e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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. 13936 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= 810000000 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 79.81% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.70D-14 1.00D-09 XBig12= 1.76D+02 3.96D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.70D-14 1.00D-09 XBig12= 6.18D+01 1.23D+00. 135 vectors produced by pass 2 Test12= 4.70D-14 1.00D-09 XBig12= 8.05D-01 1.01D-01. 135 vectors produced by pass 3 Test12= 4.70D-14 1.00D-09 XBig12= 2.90D-03 5.81D-03. 135 vectors produced by pass 4 Test12= 4.70D-14 1.00D-09 XBig12= 7.02D-06 2.08D-04. 114 vectors produced by pass 5 Test12= 4.70D-14 1.00D-09 XBig12= 1.21D-08 9.02D-06. 35 vectors produced by pass 6 Test12= 4.70D-14 1.00D-09 XBig12= 1.69D-11 3.33D-07. 3 vectors produced by pass 7 Test12= 4.70D-14 1.00D-09 XBig12= 2.26D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 827 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.198 20.245 214.452 2.287 5.317 195.632 310.069 24.864 317.388 2.105 13.868 329.150 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT120476.500S Mon Oct 7 23:40:24 2024 -19.17185 -19.12252 -19.11561 -19.11192 -14.37845 -14.37247 -10.32448 -10.30553 -10.30439 -10.27971 -10.25886 -10.24254 -10.20221 -10.19774 -10.19332 -10.19237 -10.18881 -10.17890 -10.16932 -10.16469 -10.16291 -10.16165 -10.15851 -1.11769 -1.09363 -1.06822 -1.02894 -0.99994 -0.94699 -0.88851 -0.82018 -0.81132 -0.77217 -0.75552 -0.73914 -0.72497 -0.70138 -0.69547 -0.69301 -0.65603 -0.64276 -0.60665 -0.57156 -0.56458 -0.55569 -0.54106 -0.53203 -0.52736 -0.50456 -0.50221 -0.49071 -0.48542 -0.48230 -0.47357 -0.47234 -0.45675 -0.45170 -0.44892 -0.44036 -0.44025 -0.43860 -0.43162 -0.42773 -0.41710 -0.40888 -0.40115 -0.39155 -0.38879 -0.38717 -0.37708 -0.37245 -0.36841 -0.35739 -0.33644 -0.33092 -0.31353 -0.30593 -0.30447 -0.30206 -0.30030 -0.29108 -0.28484 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2.23989 2.25251 2.27991 2.29756 2.30816 2.33639 2.35678 2.37687 2.38366 2.40447 2.42351 2.43021 2.44698 2.45423 2.46884 2.47368 2.48077 2.49802 2.51056 2.51638 2.52097 2.52692 2.53027 2.54032 2.54570 2.54712 2.54879 2.55369 2.56047 2.56784 2.57343 2.58717 2.58983 2.61494 2.62993 2.63330 2.63967 2.64400 2.65327 2.65835 2.66289 2.66869 2.67721 2.69504 2.70227 2.72255 2.72992 2.74310 2.74878 2.75968 2.76057 2.77317 2.78145 2.79300 2.80490 2.80997 2.81837 2.84116 2.84752 2.86370 2.86697 2.87350 2.88272 2.88892 2.90183 2.90841 2.91362 2.91431 2.91759 2.93208 2.94207 2.94950 2.96501 2.96735 2.97540 2.97709 2.98437 3.00566 3.01284 3.01700 3.02056 3.03146 3.04526 3.06849 3.09340 3.09696 3.13609 3.14503 3.15845 3.17425 3.18892 3.20849 3.22684 3.24147 3.25690 3.27579 3.32160 3.34531 3.36670 3.37949 3.38123 3.40975 3.42972 3.47031 3.49346 3.51704 3.54047 3.55257 3.56475 3.58986 3.60175 3.61462 3.64875 3.69706 3.71424 3.73080 3.74948 3.75495 3.77155 3.79038 3.81267 3.83765 3.83912 3.84265 3.85083 3.86205 3.86777 3.88154 3.91798 3.96017 3.97506 3.99668 4.05665 4.08297 4.11059 4.15007 4.15499 4.17107 4.27179 4.30477 4.34320 4.56337 4.61453 4.69367 4.89278 4.94410 5.07361 5.10249 5.11763 5.12435 5.16889 5.24185 5.33079 5.37211 5.42634 5.67003 5.78167 5.86768 5.91748 23.57251 23.72352 23.81864 23.83248 23.85334 23.86083 23.87140 23.88900 23.89409 23.92365 23.95333 23.97277 23.99586 24.00574 24.01118 24.28244 25.12799 35.49651 35.59753 49.93249 50.02156 50.05371 50.07497 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 O O O O N N 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 0.056764 -0.145685 -0.288122 -0.283082 0.045445 0.066706 -0.020690 0.192359 0.067791 -0.200270 -0.618892 -0.330920 -0.582531 0.666734 -0.639470 -0.898842 0.033952 0.037564 -0.158180 -0.206687 -0.594178 1.760381 -1.530862 0.164733 0.167231 0.150345 0.133131 0.150970 0.141277 0.166469 0.140653 0.116770 0.137928 0.127648 0.144809 0.151536 0.160671 0.155192 0.194831 0.192253 0.214173 0.188821 0.217843 0.192447 0.160984 -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 23 O O O O N N C C C C C C C C C C C C C C C C C 0.056764 -0.145685 -0.288122 -0.283082 0.045445 0.066706 -0.020690 0.357092 0.235022 0.234176 -0.170494 -0.214150 -0.582531 0.666734 -0.229083 -0.431444 0.421036 0.037564 -0.158180 0.196307 -0.183888 1.760381 -1.369878 0.00000 5.28558668e-01 8.21016245e-01 -2.78286916e-01 2.45197811e+02 2.02445144e+01 2.14451729e+02 2.28705640e+00 5.31749267e+00 1.95631909e+02 -3.7929 -1.9884 -0.0007 -0.0004 0.0005 3.9206 20.2433 26.4796 38.5512 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 20.1758 26.4729 38.5495 44.5258 55.0638 65.0137 70.9716 80.9756 105.9017 114.3533 127.0184 144.1581 154.3014 162.1838 185.3582 195.4883 204.4871 207.7097 225.6195 242.8702 267.2825 276.6192 282.6087 303.9400 330.8210 333.8986 358.7689 370.1067 386.8213 398.8104 421.4152 459.0234 467.7376 505.5043 540.4596 573.0306 573.5061 609.6743 645.1946 672.9035 675.7598 680.2187 718.7921 737.8157 758.5948 790.2905 804.9355 833.9683 836.8970 858.8514 865.0817 914.2985 935.0564 954.6786 965.1075 966.0290 969.2558 980.6562 1007.3634 1010.7790 1014.5354 1027.8895 1038.8625 1066.9249 1085.7496 1098.7583 1102.0848 1106.3946 1141.9308 1151.8379 1179.9091 1189.9693 1204.2422 1209.5239 1222.9867 1245.2175 1261.0413 1316.0457 1334.3282 1354.7621 1360.7428 1384.6282 1391.7171 1399.8366 1412.9136 1414.7392 1421.8130 1424.3193 1430.1863 1448.4907 1451.3947 1470.3974 1477.9528 1481.0828 1483.4590 1487.7780 1491.6085 1493.6411 1495.1431 1499.8654 1512.1320 1519.6136 1718.3314 1776.4088 1798.2741 1851.2513 2225.1556 2995.7559 3003.2503 3014.1511 3014.8806 3022.9455 3033.1677 3047.5768 3069.7672 3072.4615 3073.6401 3077.1248 3080.8205 3086.4337 3090.9587 3097.7611 3112.6944 3122.6946 3145.9272 3151.7732 3157.5874 3171.0242 3473.7615 4.2561 4.2390 5.5249 4.0653 5.1611 4.8331 4.0164 3.0144 1.9564 3.9318 2.0061 3.8072 3.8918 3.0993 1.7767 1.5311 2.1722 2.5546 2.0239 2.7987 2.3434 1.5777 3.9552 4.1136 2.6434 2.7814 4.4502 4.5367 2.9253 4.5722 2.6884 3.8884 2.3656 2.9232 4.7233 3.6032 3.4996 5.1074 5.6703 4.1701 4.1129 1.3111 1.2652 4.4710 10.1322 4.3782 5.3954 3.6962 2.2227 3.4344 2.1725 4.6505 3.6781 3.5647 1.5705 1.4780 1.9095 1.3613 1.2614 2.0409 1.7967 2.0864 2.8570 2.0700 1.8490 1.5820 1.6837 3.9452 2.0666 1.8650 2.5197 1.3796 1.5432 2.1721 2.8589 2.0078 1.8805 1.8967 1.8067 1.7106 1.6020 1.7340 1.4239 1.9351 1.3794 1.2853 1.2429 1.6444 1.3016 2.1002 1.6903 1.0470 1.0732 1.1306 1.0553 1.0548 1.0729 1.0653 1.0839 1.1929 1.1404 1.0703 6.5588 11.4783 11.7406 12.1420 5.8698 1.0704 1.0396 1.0359 1.0463 1.0412 1.0585 1.0962 1.0884 1.1013 1.1054 1.1012 1.0903 1.1020 1.0572 1.1002 1.0889 1.0973 1.0907 1.0930 1.1117 1.0890 1.1644 0.0010 0.0018 0.0048 0.0047 0.0092 0.0120 0.0119 0.0116 0.0129 0.0303 0.0191 0.0466 0.0546 0.0480 0.0360 0.0345 0.0535 0.0649 0.0607 0.0973 0.0986 0.0711 0.1861 0.2239 0.1705 0.1827 0.3375 0.3661 0.2579 0.4285 0.2813 0.4827 0.3049 0.4401 0.8129 0.6971 0.6782 1.1185 1.3907 1.1125 1.1066 0.3574 0.3851 1.4340 3.4354 1.6111 2.0597 1.5146 0.9172 1.4926 0.9579 2.2905 1.8947 1.9142 0.8619 0.8127 1.0569 0.7713 0.7542 1.2286 1.0896 1.2988 1.8167 1.3883 1.2842 1.1253 1.2049 2.8453 1.5878 1.4578 2.0668 1.1510 1.3185 1.8722 2.5194 1.8343 1.7619 1.9354 1.8952 1.8498 1.7477 1.9587 1.6249 2.2341 1.6225 1.5157 1.4803 1.9655 1.5685 2.5962 2.0979 1.3337 1.3811 1.4613 1.3683 1.3756 1.4064 1.4003 1.4275 1.5811 1.5364 1.4562 11.4101 21.3409 22.3692 24.5171 17.1235 5.6600 5.5248 5.5449 5.6034 5.6061 5.7377 5.9987 6.0429 6.1255 6.1528 6.1435 6.0971 6.1848 5.9511 6.2203 6.2158 6.3042 6.3597 6.3968 6.5308 6.4520 8.2784 0.2317 0.2351 0.2254 0.4052 0.9743 1.1696 0.3501 2.1862 0.7975 4.6238 1.0024 0.6238 2.7404 1.8717 1.0325 0.7130 4.4878 3.0009 1.2630 1.4345 1.0322 1.2200 4.9044 1.2846 7.5951 18.3776 6.0679 9.2404 2.0731 8.0745 3.9398 8.8951 2.4880 2.8576 0.8505 8.9781 2.7615 14.3734 8.8443 21.4595 10.6093 49.6523 49.1474 14.3953 17.5209 2.2321 22.0540 10.7285 18.1198 23.5533 1.1835 7.5002 45.6363 23.0248 3.0674 1.8911 5.6836 2.2699 6.1499 1.6773 12.0537 13.8904 48.1385 68.0358 96.1755 123.3157 3.5841 58.8093 206.3941 3.5460 70.1540 7.6241 15.2328 4.4627 61.2775 4.5666 85.8073 59.5619 3.0669 80.8564 38.7702 65.2938 42.3918 16.7832 1.2745 13.4483 1.4910 58.9874 15.6328 94.7373 86.2040 1.2443 14.1859 37.4845 13.6331 1.6586 26.2748 11.7587 1.2409 94.1166 12.4952 3.4314 11.1624 53.5792 806.7425 146.1218 0.0119 34.5891 34.9595 33.7833 33.0551 54.3406 17.2993 20.4608 15.0306 3.9260 4.7493 46.1175 3.5325 29.6073 17.8001 23.1875 7.2193 15.0374 7.3662 9.5989 2.4075 3.6443 66.6266 -0.02 -0.09 0.02 -0.05 -0.11 0.02 0.02 -0.03 0.01 -0.08 0.04 0.02 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Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9199,1.9174,-1.0204;1.244,1.1954,1.0951;-1.5426,2.3016,2.0356;-1.771,.854,-2.319;-1.3183,1.755,-.2119;-2.8161,.1114,-.3843;3.8882,-.1019,.0816;2.819,-1.0765,-.3138;2.6779,.4277,-.686;5.1813,-.1356,-.7171;4.0996,.2613,1.54;1.9064,-1.7291,.6637;1.5856,1.1967,-.0623;.722,-2.2728,.3575;-.1225,-2.9526,1.4032;.1268,-2.2451,-1.0261;-.2404,2.6355,-.5924;-1.8202,1.6275,1.0792;-1.958,.8845,-1.1239;-2.8332,.488,1.0167;-3.7592,-.8092,-.9949;-3.72,-2.137,-.3815;-3.697,-3.2169,.1434;3.0473,-1.6792,-1.1888;2.8312,.6669,-1.7308;5.8695,-.8719,-.2898;5.0086,-.4042,-1.7627;5.6751,.8408,-.695;4.6034,1.2296,1.614;3.1681,.3296,2.0964;4.7434,-.4877,2.0127;2.2403,-1.765,1.696;.3437,-2.9216,2.3899;-1.1102,-2.4828,1.4684;-.2993,-4.0021,1.1379;.0295,-3.2614,-1.4263;-.8854,-1.8314,-.9936;.7082,-1.6508,-1.7307;-.0221,3.261,.2733;-.5274,3.2245,-1.4602;-2.5187,-.3287,1.673;-3.8157,.8438,1.3436;-3.5005,-.869,-2.0551;-4.7792,-.4079,-.9284;-3.6675,-4.1767,.5991; 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 Imiprothrin_RS 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 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 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 661 A 638 A 638 1004 661 85 85 2061.7670817036 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 -0.0541495064 0.000000 2.258706 0.000000 3.943456 3.142214 0.000000 3.171416 4.567592 4.594528 0.000000 2.385266 2.930322 2.323863 2.335886 0.000000 4.198052 4.455118 3.503529 2.320899 2.230382 0.000000 3.755352 3.114835 6.252141 6.221204 5.535511 6.723842 0.000000 3.615096 3.102805 5.996270 5.368009 5.014452 5.759315 1.499845 0.000000 2.328346 2.412024 5.360160 4.758222 4.237405 5.511296 1.527978 1.556017 0.000000 4.739873 4.534134 7.663493 7.202797 6.787820 8.008117 1.520245 2.574598 2.566249 0.000000 4.405523 3.037229 6.020220 7.050297 5.886720 7.179927 1.517752 2.620365 2.646553 2.534237 0.000000 4.135939 3.029502 5.479492 5.393687 4.827433 5.175618 2.629538 1.488038 2.658744 3.895006 3.088652 0.000000 1.371303 1.206824 3.925320 4.059157 2.960867 4.544930 2.647447 2.598421 1.474205 3.890094 3.124484 3.031544 0.000000 4.415306 3.584002 5.373048 4.811985 4.550799 4.330360 3.848911 2.505834 3.493887 5.060440 4.384969 1.338701 3.599897 0.000000 5.538641 4.378134 5.479324 5.573333 5.118535 4.453967 5.095024 3.888488 4.861436 6.368817 5.307876 2.481976 4.720352 1.506263 0.000000 4.237360 4.193454 5.730088 3.857214 4.330383 3.824333 4.468622 3.020047 3.710478 5.485748 5.352529 2.507644 3.860432 1.506391 2.542457 0.000000 1.430067 2.669268 2.951918 2.915021 1.442901 3.612303 4.999273 4.818303 3.660459 6.090091 5.386942 5.023547 2.384403 5.091112 5.934861 4.913577 0.000000 3.464196 3.094596 1.202570 3.485411 1.391090 2.330709 6.047527 5.547483 4.978794 7.440237 6.092862 5.032625 3.617807 4.711257 4.895323 4.818775 2.511234 0.000000 3.059371 3.908113 3.487533 1.210020 1.413749 1.371473 6.050140 5.226946 4.678825 7.223277 6.646689 4.995935 3.712337 4.398264 4.947490 3.761701 2.509715 2.329054 0.000000 4.503196 4.138860 2.448042 3.519812 2.325910 1.450877 6.811749 6.013741 5.768432 8.223596 6.956169 5.244395 4.603535 4.549233 4.397069 4.517154 3.731483 1.525954 2.346346 0.000000 5.415621 5.780917 4.875898 2.910758 3.625803 1.452526 7.755157 6.618752 6.562121 8.970176 8.326587 5.974600 5.784509 4.904268 4.854902 4.142954 4.940677 3.741544 2.475817 2.566494 0.000000 6.194781 6.158534 5.503194 4.061883 4.576584 2.423318 7.889368 6.624816 6.899569 9.129768 8.401810 5.737192 6.274201 4.505110 4.097845 3.901998 5.910125 4.462595 3.575672 3.103590 1.463159 0.000000 7.002185 6.692378 6.218976 5.132724 5.523053 3.483057 8.200180 6.873753 7.389876 9.437135 8.650710 5.820833 6.886801 4.523781 3.799201 4.115060 6.836662 5.278843 4.631540 3.903186 2.663885 1.200873 0.000000 4.182028 4.090444 6.878312 5.559727 5.639708 6.183226 2.192949 1.086717 2.197377 2.675678 3.509877 2.176194 3.417037 2.854904 4.288099 2.979239 5.457185 6.306427 5.624006 6.643883 6.864614 6.830680 7.044491 0.000000 2.391915 3.283946 5.999012 4.643387 4.550708 5.832055 2.234521 2.246623 1.082686 2.682308 3.531505 3.511337 2.148451 4.177466 5.625537 4.036075 3.821722 5.518547 4.832361 6.298088 6.793642 7.252650 7.823894 2.417558 0.000000 5.728209 5.252347 8.391578 8.091585 7.653164 8.741548 2.157850 3.057456 3.468808 1.094685 2.786585 4.165351 4.762612 5.373856 6.565035 5.950292 7.051517 8.200810 8.065358 8.904667 9.654687 9.673061 9.859233 3.069970 3.698084 0.000000 4.760056 4.989796 8.041582 6.917799 6.862694 7.961859 2.178965 2.710266 2.698820 1.093225 3.489542 4.155271 4.143770 5.134379 6.545644 5.269093 6.177450 7.670537 7.113524 8.367491 8.810687 9.005537 9.345161 2.408670 2.426831 1.768951 0.000000 4.886421 4.792187 7.854050 7.621187 7.069434 8.528119 2.164397 3.461032 3.025597 1.094375 2.795238 4.759588 4.153427 5.944373 7.239096 6.357358 6.182598 7.742545 7.645274 8.685956 9.582230 9.860770 10.247162 3.674187 3.031708 1.770675 1.770360 0.000000 4.580536 3.399423 6.253082 7.499499 6.219041 7.764822 2.152361 3.495563 3.104974 2.762576 1.094105 4.114782 3.452280 5.376929 6.314258 6.251705 5.505173 6.458152 7.118073 7.497335 8.994266 9.197640 9.530554 4.328798 3.826883 3.105459 3.772964 2.575064 0.000000 4.158108 2.335442 5.107203 6.645692 5.242860 6.481640 2.182729 2.812172 2.827005 3.490766 1.087145 2.807683 2.813571 3.972379 4.699080 5.062463 4.915737 5.253826 6.079032 6.099684 7.670761 7.724689 7.970043 3.852609 3.856779 3.799380 4.338020 3.786593 1.761528 0.000000 5.440837 3.990019 6.877107 7.937288 6.835349 7.952956 2.146919 3.076159 3.519572 2.787029 1.094901 3.377827 4.136919 4.700863 5.488565 5.799603 6.432595 6.958905 7.525217 7.703775 9.024574 8.948864 9.065497 3.813934 4.359258 2.591769 3.785571 3.156619 1.768511 1.776641 0.000000 4.762543 3.180817 5.564474 6.250584 5.356670 5.780600 2.843890 2.201864 3.267020 4.138509 2.754401 1.085595 3.505947 2.086838 2.660684 3.479530 5.545687 5.327060 5.709369 5.592652 6.644453 6.323015 6.306405 2.996764 4.243324 4.232218 4.634356 4.929940 3.815570 2.325579 2.827909 0.000000 5.947914 4.408706 5.564692 6.395398 5.603769 5.184541 5.083566 4.103850 5.111529 6.388868 4.995913 2.616077 4.951357 2.166776 1.091801 3.489113 6.333766 5.205290 5.668395 4.858350 5.723047 4.981042 4.632704 4.654054 6.003737 6.474263 6.733672 7.217730 5.998302 4.316634 5.042138 2.327317 0.000000 5.447639 4.383023 4.837290 5.090697 4.563508 3.615541 5.707565 4.537896 5.240444 7.061797 5.888689 3.211753 4.811352 2.152928 1.095626 2.794496 5.585732 4.189306 4.333249 3.463837 3.985713 3.217614 2.997700 4.999129 5.974088 7.375788 7.224966 7.859190 6.815337 5.158270 6.208155 3.434112 1.776425 0.000000 6.417575 5.422024 6.487603 6.139889 6.000404 5.056871 5.819240 4.515624 5.640422 6.959079 6.139109 3.202605 5.658740 2.154726 1.096928 2.819867 6.859707 5.831770 5.634333 5.157148 5.168587 4.181930 3.626292 4.691445 6.311052 7.063357 7.037954 7.906163 7.185757 5.630784 6.208523 3.430199 1.774458 1.753599 0.000000 5.270447 5.262752 6.738261 4.579928 5.334416 4.534175 5.210245 3.713890 4.601317 6.067568 6.146088 3.199812 4.914976 2.153829 2.850395 1.096622 5.961712 5.796637 4.607619 5.312398 4.533614 4.051523 4.043844 3.415720 4.834669 6.411496 5.750545 7.016870 7.094666 5.929272 6.460777 4.108061 3.844241 3.206963 2.689259 0.000000 4.160930 4.249592 5.166244 3.122943 3.696078 2.805921 5.189884 3.841149 4.230292 6.305347 5.970630 3.248212 4.017800 2.145633 2.753791 1.093978 4.531057 4.139409 2.922953 3.635240 3.050202 2.916028 3.334254 3.940476 4.538509 6.858901 6.112927 7.090162 6.804171 5.536149 6.521236 4.124116 3.761294 2.556584 3.098166 1.751903 0.000000 3.644356 4.046433 5.905336 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9.534859 8.526841 9.432172 9.140041 7.946198 9.200772 6.915981 6.224930 4.553352 5.500867 4.310465 2.981952 4.292987 5.880285 5.094114 3.892859 3.818905 0.000000 6.155921 6.553234 5.157771 3.546180 4.143642 2.102319 8.731468 7.652285 7.507681 9.966509 9.239803 6.998398 6.620886 5.949317 5.796241 5.239673 5.475078 4.114513 3.109319 2.893683 1.098129 2.100192 3.195335 7.933365 7.727682 10.677936 9.823321 10.531246 9.857971 8.535425 9.966771 7.615992 6.601122 4.848886 6.103901 5.613738 4.146388 5.683310 6.126617 5.617405 3.447235 2.767179 1.765495 0.000000 7.797710 7.295780 6.967589 6.117183 6.431295 4.481021 8.600028 7.246976 7.944538 9.816506 8.994871 6.087896 7.543584 4.790659 3.835573 4.557283 7.718208 6.109978 5.613063 4.757075 3.726818 2.263770 1.062942 7.383903 8.433326 10.132379 9.751095 10.683332 9.933082 8.323078 9.292447 6.474695 4.568610 3.188205 3.415415 4.313620 3.971989 5.563640 8.289393 8.299314 4.156955 5.077539 4.244236 4.215824 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9634,-1.9482,-.9643;-1.33,-1.1058,1.0991;1.3258,-2.3555,2.2207;1.8519,-1.1362,-2.1777;1.2421,-1.9024,-.057;2.8592,-.3761,-.2298;-3.8271,.3212,-.0971;-2.6745,1.1998,-.4834;-2.6242,-.3267,-.7813;-5.0773,.406,-.9578;-4.129,.0433,1.3642;-1.7626,1.8337,.507;-1.6185,-1.1385,-.0723;-.53,2.2791,.2343;.3129,2.948,1.2883;.1232,2.1446,-1.1164;.1224,-2.7235,-.4495;1.6933,-1.7485,1.2498;1.9824,-1.1225,-.9748;2.7866,-.6858,1.1857;3.8919,.4471,-.8345;3.9198,1.8022,-.2832;3.9501,2.9048,.1915;-2.8199,1.7744,-1.3942;-2.7471,-.6041,-1.8206;-5.7299,1.2075,-.5972;-4.8392,.6119,-2.0047;-5.6398,-.5319,-.9161;-4.7033,-.8833,1.4567;-3.2307,-.0625,1.9672;-4.7385,.8565,1.7716;-2.1392,1.9416,1.5194;-.1982,2.9963,2.2519;1.2607,2.4149,1.4218;.5757,3.9691,.9856;.3105,3.1316,-1.5561;1.1009,1.6641,-1.0169;-.4667,1.559,-1.8211;-.1785,-3.2905,.4316;.4055,-3.3716,-1.2755;2.5019,.1809,1.7892;3.7256,-1.0926,1.575;3.686,.474,-1.9076;4.8768,-.02,-.7013;3.9685,3.885,.6023; 0.3868842 0.1986887 0.1635789 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= 638 RedAO= T EigKep= 1.15D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 656 656 656 656 656 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.74885491191 -1071.74885491 1 1.067351371295e+03 -6.622904658575e+03 2.422091500172e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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. PT702.700S Mon Oct 7 23:41:54 2024 -19.17185 -19.12252 -19.11561 -19.11192 -14.37845 -14.37247 -10.32448 -10.30553 -10.30439 -10.27971 -10.25886 -10.24254 -10.20221 -10.19774 -10.19332 -10.19237 -10.18881 -10.17890 -10.16932 -10.16469 -10.16291 -10.16165 -10.15851 -1.11769 -1.09363 -1.06822 -1.02894 -0.99994 -0.94699 -0.88851 -0.82018 -0.81132 -0.77217 -0.75552 -0.73914 -0.72497 -0.70138 -0.69547 -0.69301 -0.65603 -0.64276 -0.60665 -0.57156 -0.56458 -0.55569 -0.54106 -0.53203 -0.52736 -0.50456 -0.50221 -0.49071 -0.48542 -0.48230 -0.47357 -0.47234 -0.45675 -0.45170 -0.44892 -0.44036 -0.44025 -0.43860 -0.43162 -0.42773 -0.41710 -0.40888 -0.40115 -0.39155 -0.38879 -0.38717 -0.37708 -0.37245 -0.36841 -0.35739 -0.33644 -0.33092 -0.31353 -0.30593 -0.30447 -0.30206 -0.30030 -0.29108 -0.28484 -0.28046 -0.27354 -0.23500 -0.02744 -0.02085 -0.01139 -0.00229 0.00077 0.00271 0.01049 0.01494 0.02027 0.02085 0.02219 0.02620 0.02900 0.03504 0.04125 0.04279 0.04377 0.04607 0.05100 0.05696 0.05976 0.06071 0.06379 0.06768 0.06825 0.07690 0.07964 0.08302 0.08741 0.09056 0.09581 0.10127 0.10434 0.10681 0.10885 0.11104 0.11356 0.11642 0.11920 0.12263 0.12546 0.12902 0.13411 0.13744 0.14034 0.14087 0.14538 0.14680 0.15183 0.15355 0.15492 0.15847 0.16155 0.16382 0.16495 0.16575 0.17133 0.17423 0.17490 0.17953 0.18163 0.18644 0.18941 0.19174 0.19364 0.19589 0.19750 0.20093 0.20342 0.20732 0.20956 0.21170 0.21346 0.21470 0.21550 0.21892 0.22078 0.22456 0.22740 0.22901 0.23501 0.23679 0.23850 0.24109 0.24539 0.24788 0.25179 0.25277 0.25617 0.25938 0.26355 0.26661 0.26853 0.27140 0.27457 0.27854 0.28355 0.28593 0.28712 0.29142 0.29353 0.29571 0.30051 0.30221 0.30941 0.31211 0.31431 0.31811 0.31962 0.32554 0.33009 0.33127 0.33718 0.34117 0.34410 0.34815 0.35268 0.35798 0.36253 0.36750 0.36922 0.37261 0.37627 0.38088 0.38580 0.39008 0.39790 0.39988 0.40795 0.41357 0.41865 0.42461 0.42628 0.43355 0.44100 0.44271 0.44557 0.45212 0.45756 0.46181 0.46731 0.46960 0.47912 0.48595 0.49319 0.49878 0.51512 0.52097 0.52554 0.52916 0.53531 0.54629 0.55183 0.55719 0.56292 0.56827 0.57255 0.58102 0.58241 0.58982 0.59424 0.60046 0.60454 0.60725 0.61486 0.62186 0.62759 0.63366 0.64034 0.65103 0.65611 0.65667 0.65936 0.66410 0.66781 0.67291 0.67926 0.68235 0.68560 0.68925 0.69500 0.69668 0.70324 0.70459 0.70671 0.71132 0.71475 0.71756 0.72221 0.72482 0.72982 0.73314 0.74019 0.74646 0.75381 0.75792 0.75961 0.76533 0.76976 0.77275 0.77463 0.78283 0.78693 0.79385 0.79720 0.81193 0.81932 0.83300 0.84002 0.84807 0.85882 0.87356 0.87520 0.89616 0.90133 0.90877 0.91504 0.92859 0.93712 0.94536 0.95155 0.95952 0.97338 0.98230 0.99719 1.00315 1.00473 1.01246 1.03058 1.03448 1.04677 1.04914 1.07007 1.07723 1.08057 1.09280 1.10858 1.11419 1.12189 1.13588 1.14484 1.14996 1.16357 1.17213 1.17946 1.18265 1.19266 1.20471 1.22063 1.23022 1.23188 1.24845 1.25292 1.25990 1.27317 1.27963 1.28447 1.28638 1.29893 1.30330 1.30741 1.31955 1.32238 1.33388 1.35305 1.36294 1.37815 1.38159 1.39110 1.39655 1.40296 1.41225 1.42819 1.43364 1.43819 1.44147 1.45050 1.45728 1.46314 1.46566 1.46919 1.47368 1.49148 1.49753 1.50079 1.51176 1.51805 1.53134 1.54326 1.55086 1.55357 1.57169 1.57762 1.57950 1.58251 1.59026 1.59552 1.60185 1.61305 1.61766 1.62304 1.62721 1.63914 1.64346 1.64442 1.65348 1.66007 1.66501 1.66888 1.67032 1.68255 1.68381 1.69504 1.70212 1.70734 1.71455 1.72207 1.72816 1.73810 1.75796 1.75803 1.76596 1.77191 1.77657 1.78900 1.79864 1.80686 1.81312 1.81735 1.82957 1.83430 1.83811 1.84551 1.86241 1.86996 1.88363 1.89003 1.89140 1.90543 1.91439 1.91917 1.93128 1.93959 1.95086 1.95202 1.97261 1.97635 1.98350 1.99649 2.00797 2.02031 2.02533 2.03837 2.04885 2.06412 2.06900 2.08010 2.08902 2.10431 2.12122 2.12552 2.13484 2.14757 2.14868 2.17044 2.17640 2.18977 2.19586 2.20546 2.21475 2.23088 2.23989 2.25251 2.27991 2.29756 2.30816 2.33639 2.35678 2.37687 2.38366 2.40447 2.42351 2.43021 2.44698 2.45423 2.46884 2.47368 2.48077 2.49802 2.51056 2.51638 2.52097 2.52692 2.53027 2.54032 2.54570 2.54712 2.54879 2.55369 2.56047 2.56784 2.57343 2.58717 2.58983 2.61494 2.62993 2.63330 2.63967 2.64400 2.65327 2.65835 2.66289 2.66869 2.67721 2.69504 2.70227 2.72255 2.72992 2.74310 2.74878 2.75968 2.76057 2.77317 2.78145 2.79300 2.80490 2.80997 2.81837 2.84116 2.84752 2.86370 2.86697 2.87350 2.88272 2.88892 2.90183 2.90841 2.91362 2.91431 2.91759 2.93208 2.94207 2.94950 2.96501 2.96735 2.97540 2.97709 2.98437 3.00566 3.01284 3.01700 3.02056 3.03146 3.04526 3.06849 3.09340 3.09696 3.13609 3.14503 3.15845 3.17425 3.18892 3.20849 3.22684 3.24147 3.25690 3.27579 3.32160 3.34531 3.36670 3.37949 3.38123 3.40975 3.42972 3.47031 3.49346 3.51704 3.54047 3.55257 3.56475 3.58986 3.60175 3.61462 3.64875 3.69706 3.71424 3.73080 3.74948 3.75495 3.77155 3.79038 3.81267 3.83765 3.83912 3.84265 3.85083 3.86205 3.86777 3.88154 3.91798 3.96017 3.97506 3.99668 4.05665 4.08297 4.11059 4.15007 4.15499 4.17107 4.27179 4.30477 4.34320 4.56337 4.61453 4.69367 4.89278 4.94410 5.07361 5.10249 5.11763 5.12435 5.16889 5.24185 5.33079 5.37211 5.42634 5.67003 5.78167 5.86768 5.91748 23.57251 23.72352 23.81864 23.83248 23.85334 23.86083 23.87140 23.88900 23.89409 23.92365 23.95333 23.97277 23.99586 24.00574 24.01118 24.28244 25.12799 35.49651 35.59753 49.93249 50.02156 50.05371 50.07497 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 O O O O N N 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 0.056764 -0.145685 -0.288122 -0.283082 0.045445 0.066706 -0.020690 0.192359 0.067791 -0.200270 -0.618892 -0.330920 -0.582531 0.666734 -0.639470 -0.898842 0.033951 0.037564 -0.158180 -0.206687 -0.594178 1.760381 -1.530862 0.164733 0.167231 0.150345 0.133131 0.150970 0.141277 0.166469 0.140653 0.116770 0.137928 0.127648 0.144809 0.151536 0.160671 0.155192 0.194831 0.192253 0.214173 0.188821 0.217843 0.192447 0.160984 -0.00000 1.3435 2.0868 -0.7073 2.5807 -118.8883 -132.7476 -151.7084 1.7211 5.3796 6.2070 15.5598 1.7005 -17.2603 1.7211 5.3796 6.2070 22.7259 -19.6587 -2.6237 18.4846 -13.6093 2.6311 -15.2391 25.5123 -9.4236 7.6922 -5861.3108 -2419.8002 -1230.1923 -82.3374 4.8183 120.7516 87.4058 12.9821 25.1858 -1412.7719 -1210.4257 -683.4801 13.0972 14.4617 17.7580 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction Imiprothrin_RS CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7488549 RMSD=1.895e-09 Dipole=-0.4566443,-0.8680692,-0.2623309 Quadrupole=11.6398207,1.0370209,-12.6768416,2.0971951,-2.5877259,-5.4088037 PG=C01[X(C17H22N2O4)] 0 0.9199100299 1.9173534969 -1.0203995719 0 1.2440132963 1.1954190358 1.0951431897 0 -1.5426301958 2.3016223556 2.0355909635 0 -1.771001598 0.8540411019 -2.3189519878 0 -1.3182718759 1.7549978491 -0.2118976442 0 -2.8160540261 0.1113649869 -0.3843021997 0 3.8882366095 -0.1018843119 0.0815913883 0 2.8189895642 -1.0765039453 -0.3138335738 0 2.6778748415 0.4277388429 -0.6860277636 0 5.1813317633 -0.1356171992 -0.7171025724 0 4.0995690087 0.261267136 1.5400259894 0 1.9063810229 -1.7291275196 0.6636561275 0 1.585628911 1.1966777087 -0.0623202848 0 0.7219741538 -2.2727784484 0.3574772985 0 -0.1225349439 -2.9525573202 1.4031982149 0 0.1268343752 -2.2451241172 -1.0260900141 0 -0.24035269 2.6354846695 -0.5924174534 0 -1.8202261616 1.6275136479 1.0791953459 0 -1.9579744726 0.8844780809 -1.1238520149 0 -2.8331838024 0.4879729554 1.0167392751 0 -3.759201758 -0.8092221051 -0.9948939485 0 -3.7200384465 -2.1370287674 -0.3815180964 0 -3.6970116694 -3.2168725682 0.1433650054 0 3.0472997648 -1.6792018926 -1.1888100145 0 2.8311800199 0.6668892551 -1.7307829073 0 5.8694997658 -0.8719390629 -0.2897955992 0 5.0086211809 -0.4042060917 -1.7626508312 0 5.6751344066 0.8407665871 -0.6949528623 0 4.6034337083 1.2296242371 1.6139863013 0 3.1680959948 0.3295985248 2.0964183855 0 4.7433827597 -0.4876630669 2.012694574 0 2.2403364053 -1.7649741948 1.6959858515 0 0.3437367381 -2.9215805595 2.3899410047 0 -1.1101944983 -2.4827974007 1.4683998253 0 -0.2993336082 -4.002137781 1.1379189173 0 0.0294806303 -3.2614458192 -1.4263299093 0 -0.885391413 -1.8314467118 -0.9935760808 0 0.7081861299 -1.6508383959 -1.730689741 0 -0.0220717229 3.2609682899 0.273347279 0 -0.5273883844 3.2244962311 -1.4602117529 0 -2.5187444832 -0.3286671723 1.6729826786 0 -3.8157162629 0.8437509199 1.3436188555 0 -3.500520054 -0.8689865696 -2.0550894872 0 -4.7792146173 -0.4079181046 -0.92844508 0 -3.6674531998 -4.1767148626 0.5990777154 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9199,1.9174,-1.0204;1.244,1.1954,1.0951;-1.5426,2.3016,2.0356;-1.771,.854,-2.319;-1.3183,1.755,-.2119;-2.8161,.1114,-.3843;3.8882,-.1019,.0816;2.819,-1.0765,-.3138;2.6779,.4277,-.686;5.1813,-.1356,-.7171;4.0996,.2613,1.54;1.9064,-1.7291,.6637;1.5856,1.1967,-.0623;.722,-2.2728,.3575;-.1225,-2.9526,1.4032;.1268,-2.2451,-1.0261;-.2404,2.6355,-.5924;-1.8202,1.6275,1.0792;-1.958,.8845,-1.1239;-2.8332,.488,1.0167;-3.7592,-.8092,-.9949;-3.72,-2.137,-.3815;-3.697,-3.2169,.1434;3.0473,-1.6792,-1.1888;2.8312,.6669,-1.7308;5.8695,-.8719,-.2898;5.0086,-.4042,-1.7627;5.6751,.8408,-.695;4.6034,1.2296,1.614;3.1681,.3296,2.0964;4.7434,-.4877,2.0127;2.2403,-1.765,1.696;.3437,-2.9216,2.3899;-1.1102,-2.4828,1.4684;-.2993,-4.0021,1.1379;.0295,-3.2614,-1.4263;-.8854,-1.8314,-.9936;.7082,-1.6508,-1.7307;-.0221,3.261,.2733;-.5274,3.2245,-1.4602;-2.5187,-.3287,1.673;-3.8157,.8438,1.3436;-3.5005,-.869,-2.0551;-4.7792,-.4079,-.9284;-3.6675,-4.1767,.5991; 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 Imiprothrin_RS 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 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 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 661 A 638 A 638 1004 661 85 85 2061.7670817036 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 -0.0541495064 0.000000 2.258706 0.000000 3.943456 3.142214 0.000000 3.171416 4.567592 4.594528 0.000000 2.385266 2.930322 2.323863 2.335886 0.000000 4.198052 4.455118 3.503529 2.320899 2.230382 0.000000 3.755352 3.114835 6.252141 6.221204 5.535511 6.723842 0.000000 3.615096 3.102805 5.996270 5.368009 5.014452 5.759315 1.499845 0.000000 2.328346 2.412024 5.360160 4.758222 4.237405 5.511296 1.527978 1.556017 0.000000 4.739873 4.534134 7.663493 7.202797 6.787820 8.008117 1.520245 2.574598 2.566249 0.000000 4.405523 3.037229 6.020220 7.050297 5.886720 7.179927 1.517752 2.620365 2.646553 2.534237 0.000000 4.135939 3.029502 5.479492 5.393687 4.827433 5.175618 2.629538 1.488038 2.658744 3.895006 3.088652 0.000000 1.371303 1.206824 3.925320 4.059157 2.960867 4.544930 2.647447 2.598421 1.474205 3.890094 3.124484 3.031544 0.000000 4.415306 3.584002 5.373048 4.811985 4.550799 4.330360 3.848911 2.505834 3.493887 5.060440 4.384969 1.338701 3.599897 0.000000 5.538641 4.378134 5.479324 5.573333 5.118535 4.453967 5.095024 3.888488 4.861436 6.368817 5.307876 2.481976 4.720352 1.506263 0.000000 4.237360 4.193454 5.730088 3.857214 4.330383 3.824333 4.468622 3.020047 3.710478 5.485748 5.352529 2.507644 3.860432 1.506391 2.542457 0.000000 1.430067 2.669268 2.951918 2.915021 1.442901 3.612303 4.999273 4.818303 3.660459 6.090091 5.386942 5.023547 2.384403 5.091112 5.934861 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9.437135 8.650710 5.820833 6.886801 4.523781 3.799201 4.115060 6.836662 5.278843 4.631540 3.903186 2.663885 1.200873 0.000000 4.182028 4.090444 6.878312 5.559727 5.639708 6.183226 2.192949 1.086717 2.197377 2.675678 3.509877 2.176194 3.417037 2.854904 4.288099 2.979239 5.457185 6.306427 5.624006 6.643883 6.864614 6.830680 7.044491 0.000000 2.391915 3.283946 5.999012 4.643387 4.550708 5.832055 2.234521 2.246623 1.082686 2.682308 3.531505 3.511337 2.148451 4.177466 5.625537 4.036075 3.821722 5.518547 4.832361 6.298088 6.793642 7.252650 7.823894 2.417558 0.000000 5.728209 5.252347 8.391578 8.091585 7.653164 8.741548 2.157850 3.057456 3.468808 1.094685 2.786585 4.165351 4.762612 5.373856 6.565035 5.950292 7.051517 8.200810 8.065358 8.904667 9.654687 9.673061 9.859233 3.069970 3.698084 0.000000 4.760056 4.989796 8.041582 6.917799 6.862694 7.961859 2.178965 2.710266 2.698820 1.093225 3.489542 4.155271 4.143770 5.134379 6.545644 5.269093 6.177450 7.670537 7.113524 8.367491 8.810687 9.005537 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6.417575 5.422024 6.487603 6.139889 6.000404 5.056871 5.819240 4.515624 5.640422 6.959079 6.139109 3.202605 5.658740 2.154726 1.096928 2.819867 6.859707 5.831770 5.634333 5.157148 5.168587 4.181930 3.626292 4.691445 6.311052 7.063357 7.037954 7.906163 7.185757 5.630784 6.208523 3.430199 1.774458 1.753599 0.000000 5.270447 5.262752 6.738261 4.579928 5.334416 4.534175 5.210245 3.713890 4.601317 6.067568 6.146088 3.199812 4.914976 2.153829 2.850395 1.096622 5.961712 5.796637 4.607619 5.312398 4.533614 4.051523 4.043844 3.415720 4.834669 6.411496 5.750545 7.016870 7.094666 5.929272 6.460777 4.108061 3.844241 3.206963 2.689259 0.000000 4.160930 4.249592 5.166244 3.122943 3.696078 2.805921 5.189884 3.841149 4.230292 6.305347 5.970630 3.248212 4.017800 2.145633 2.753791 1.093978 4.531057 4.139409 2.922953 3.635240 3.050202 2.916028 3.334254 3.940476 4.538509 6.858901 6.112927 7.090162 6.804171 5.536149 6.521236 4.124116 3.761294 2.556584 3.098166 1.751903 0.000000 3.644356 4.046433 5.905336 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9.534859 8.526841 9.432172 9.140041 7.946198 9.200772 6.915981 6.224930 4.553352 5.500867 4.310465 2.981952 4.292987 5.880285 5.094114 3.892859 3.818905 0.000000 6.155921 6.553234 5.157771 3.546180 4.143642 2.102319 8.731468 7.652285 7.507681 9.966509 9.239803 6.998398 6.620886 5.949317 5.796241 5.239673 5.475078 4.114513 3.109319 2.893683 1.098129 2.100192 3.195335 7.933365 7.727682 10.677936 9.823321 10.531246 9.857971 8.535425 9.966771 7.615992 6.601122 4.848886 6.103901 5.613738 4.146388 5.683310 6.126617 5.617405 3.447235 2.767179 1.765495 0.000000 7.797710 7.295780 6.967589 6.117183 6.431295 4.481021 8.600028 7.246976 7.944538 9.816506 8.994871 6.087896 7.543584 4.790659 3.835573 4.557283 7.718208 6.109978 5.613063 4.757075 3.726818 2.263770 1.062942 7.383903 8.433326 10.132379 9.751095 10.683332 9.933082 8.323078 9.292447 6.474695 4.568610 3.188205 3.415415 4.313620 3.971989 5.563640 8.289393 8.299314 4.156955 5.077539 4.244236 4.215824 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9634,-1.9482,-.9643;-1.33,-1.1058,1.0991;1.3258,-2.3555,2.2207;1.8519,-1.1362,-2.1777;1.2421,-1.9024,-.057;2.8592,-.3761,-.2298;-3.8271,.3212,-.0971;-2.6745,1.1998,-.4834;-2.6242,-.3267,-.7813;-5.0773,.406,-.9578;-4.129,.0433,1.3642;-1.7626,1.8337,.507;-1.6185,-1.1385,-.0723;-.53,2.2791,.2343;.3129,2.948,1.2883;.1232,2.1446,-1.1164;.1224,-2.7235,-.4495;1.6933,-1.7485,1.2498;1.9824,-1.1225,-.9748;2.7866,-.6858,1.1857;3.8919,.4471,-.8345;3.9198,1.8022,-.2832;3.9501,2.9048,.1915;-2.8199,1.7744,-1.3942;-2.7471,-.6041,-1.8206;-5.7299,1.2075,-.5972;-4.8392,.6119,-2.0047;-5.6398,-.5319,-.9161;-4.7033,-.8833,1.4567;-3.2307,-.0625,1.9672;-4.7385,.8565,1.7716;-2.1392,1.9416,1.5194;-.1982,2.9963,2.2519;1.2607,2.4149,1.4218;.5757,3.9691,.9856;.3105,3.1316,-1.5561;1.1009,1.6641,-1.0169;-.4667,1.559,-1.8211;-.1785,-3.2905,.4316;.4055,-3.3716,-1.2755;2.5019,.1809,1.7892;3.7256,-1.0926,1.575;3.686,.474,-1.9076;4.8768,-.02,-.7013;3.9685,3.885,.6023; 0.3868842 0.1986887 0.1635789 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= 638 RedAO= T EigKep= 1.15D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 656 656 656 656 656 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.74885491191 -1071.74885491 1 1.067351371295e+03 -6.622904658575e+03 2.422091500172e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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 5.0577 245.14 0.0052 0.000 85 86 0.68916 85 87 -0.10822 -1071.56298679 2 Singlet-A 5.1393 241.25 0.0819 0.000 83 87 0.11572 85 86 0.12863 85 87 0.64660 85 88 -0.10784 3 Singlet-A 5.3440 232.01 0.0023 0.000 78 86 0.12738 82 86 0.43454 83 86 0.38581 84 86 -0.29828 4 Singlet-A 5.5009 225.39 0.0043 0.000 85 87 0.13333 85 88 0.64314 85 89 -0.13706 85 90 0.16739 5 Singlet-A 5.6171 220.73 0.0102 0.000 81 87 0.13127 82 87 -0.24458 83 87 0.48600 83 88 -0.15068 83 91 -0.11771 84 87 0.18306 85 87 -0.15940 85 89 -0.10817 6 Singlet-A 5.7242 216.60 0.0019 0.000 85 88 0.18083 85 89 0.63577 85 91 0.17545 7 Singlet-A 5.8306 212.65 0.0158 0.000 85 88 -0.15516 85 89 0.14122 85 90 0.66158 8 Singlet-A 5.8861 210.64 0.0043 0.000 82 86 -0.14996 83 86 -0.14408 84 86 -0.45610 85 89 -0.11965 85 91 0.45976 9 Singlet-A 5.9037 210.01 0.1019 0.000 82 86 0.13291 83 86 0.13627 84 86 0.42932 85 89 -0.15362 85 91 0.47455 10 Singlet-A 6.1577 201.35 0.0064 0.000 82 86 -0.19664 83 86 0.30061 84 87 0.42966 84 88 0.26637 85 93 0.25925 PT45776.400S Tue Oct 8 01:17:52 2024 -19.17185 -19.12252 -19.11561 -19.11192 -14.37845 -14.37247 -10.32448 -10.30553 -10.30439 -10.27971 -10.25886 -10.24254 -10.20221 -10.19774 -10.19332 -10.19237 -10.18881 -10.17890 -10.16932 -10.16469 -10.16291 -10.16165 -10.15851 -1.11769 -1.09363 -1.06822 -1.02894 -0.99994 -0.94699 -0.88851 -0.82018 -0.81132 -0.77217 -0.75552 -0.73914 -0.72497 -0.70138 -0.69547 -0.69301 -0.65603 -0.64276 -0.60665 -0.57156 -0.56458 -0.55569 -0.54106 -0.53203 -0.52736 -0.50456 -0.50221 -0.49071 -0.48542 -0.48230 -0.47357 -0.47234 -0.45675 -0.45170 -0.44892 -0.44036 -0.44025 -0.43860 -0.43162 -0.42773 -0.41710 -0.40888 -0.40115 -0.39155 -0.38879 -0.38717 -0.37708 -0.37245 -0.36841 -0.35739 -0.33644 -0.33092 -0.31353 -0.30593 -0.30447 -0.30206 -0.30030 -0.29108 -0.28484 -0.28046 -0.27354 -0.23500 -0.02744 -0.02085 -0.01139 -0.00229 0.00077 0.00271 0.01049 0.01494 0.02027 0.02085 0.02219 0.02620 0.02900 0.03504 0.04125 0.04279 0.04377 0.04607 0.05100 0.05696 0.05976 0.06071 0.06379 0.06768 0.06825 0.07690 0.07964 0.08302 0.08741 0.09056 0.09581 0.10127 0.10434 0.10681 0.10885 0.11104 0.11356 0.11642 0.11920 0.12263 0.12546 0.12902 0.13411 0.13744 0.14034 0.14087 0.14538 0.14680 0.15183 0.15355 0.15492 0.15847 0.16155 0.16382 0.16495 0.16575 0.17133 0.17423 0.17490 0.17953 0.18163 0.18644 0.18941 0.19174 0.19364 0.19589 0.19750 0.20093 0.20342 0.20732 0.20956 0.21170 0.21346 0.21470 0.21550 0.21892 0.22078 0.22456 0.22740 0.22901 0.23501 0.23679 0.23850 0.24109 0.24539 0.24788 0.25179 0.25277 0.25617 0.25938 0.26355 0.26661 0.26853 0.27140 0.27457 0.27854 0.28355 0.28593 0.28712 0.29142 0.29353 0.29571 0.30051 0.30221 0.30941 0.31211 0.31431 0.31811 0.31962 0.32554 0.33009 0.33127 0.33718 0.34117 0.34410 0.34815 0.35268 0.35798 0.36253 0.36750 0.36922 0.37261 0.37627 0.38088 0.38580 0.39008 0.39790 0.39988 0.40795 0.41357 0.41865 0.42461 0.42628 0.43355 0.44100 0.44271 0.44557 0.45212 0.45756 0.46181 0.46731 0.46960 0.47912 0.48595 0.49319 0.49878 0.51512 0.52097 0.52554 0.52916 0.53531 0.54629 0.55183 0.55719 0.56292 0.56827 0.57255 0.58102 0.58241 0.58982 0.59424 0.60046 0.60454 0.60725 0.61486 0.62186 0.62759 0.63366 0.64034 0.65103 0.65611 0.65667 0.65936 0.66410 0.66781 0.67291 0.67926 0.68235 0.68560 0.68925 0.69500 0.69668 0.70324 0.70459 0.70671 0.71132 0.71475 0.71756 0.72221 0.72482 0.72982 0.73314 0.74019 0.74646 0.75381 0.75792 0.75961 0.76533 0.76976 0.77275 0.77463 0.78283 0.78693 0.79385 0.79720 0.81193 0.81932 0.83300 0.84002 0.84807 0.85882 0.87356 0.87520 0.89616 0.90133 0.90877 0.91504 0.92859 0.93712 0.94536 0.95155 0.95952 0.97338 0.98230 0.99719 1.00315 1.00473 1.01246 1.03058 1.03448 1.04677 1.04914 1.07007 1.07723 1.08057 1.09280 1.10858 1.11419 1.12189 1.13588 1.14484 1.14996 1.16357 1.17213 1.17946 1.18265 1.19266 1.20471 1.22063 1.23022 1.23188 1.24845 1.25292 1.25990 1.27317 1.27963 1.28447 1.28638 1.29893 1.30330 1.30741 1.31955 1.32238 1.33388 1.35305 1.36294 1.37815 1.38159 1.39110 1.39655 1.40296 1.41225 1.42819 1.43364 1.43819 1.44147 1.45050 1.45728 1.46314 1.46566 1.46919 1.47368 1.49148 1.49753 1.50079 1.51176 1.51805 1.53134 1.54326 1.55086 1.55357 1.57169 1.57762 1.57950 1.58251 1.59026 1.59552 1.60185 1.61305 1.61766 1.62304 1.62721 1.63914 1.64346 1.64442 1.65348 1.66007 1.66501 1.66888 1.67032 1.68255 1.68381 1.69504 1.70212 1.70734 1.71455 1.72207 1.72816 1.73810 1.75796 1.75803 1.76596 1.77191 1.77657 1.78900 1.79864 1.80686 1.81312 1.81735 1.82957 1.83430 1.83811 1.84551 1.86241 1.86996 1.88363 1.89003 1.89140 1.90543 1.91439 1.91917 1.93128 1.93959 1.95086 1.95202 1.97261 1.97635 1.98350 1.99649 2.00797 2.02031 2.02533 2.03837 2.04885 2.06412 2.06900 2.08010 2.08902 2.10431 2.12122 2.12552 2.13484 2.14757 2.14868 2.17044 2.17640 2.18977 2.19586 2.20546 2.21475 2.23088 2.23989 2.25251 2.27991 2.29756 2.30816 2.33639 2.35678 2.37687 2.38366 2.40447 2.42351 2.43021 2.44698 2.45423 2.46884 2.47368 2.48077 2.49802 2.51056 2.51638 2.52097 2.52692 2.53027 2.54032 2.54570 2.54712 2.54879 2.55369 2.56047 2.56784 2.57343 2.58717 2.58983 2.61494 2.62993 2.63330 2.63967 2.64400 2.65327 2.65835 2.66289 2.66869 2.67721 2.69504 2.70227 2.72255 2.72992 2.74310 2.74878 2.75968 2.76057 2.77317 2.78145 2.79300 2.80490 2.80997 2.81837 2.84116 2.84752 2.86370 2.86697 2.87350 2.88272 2.88892 2.90183 2.90841 2.91362 2.91431 2.91759 2.93208 2.94207 2.94950 2.96501 2.96735 2.97540 2.97709 2.98437 3.00566 3.01284 3.01700 3.02056 3.03146 3.04526 3.06849 3.09340 3.09696 3.13609 3.14503 3.15845 3.17425 3.18892 3.20849 3.22684 3.24147 3.25690 3.27579 3.32160 3.34531 3.36670 3.37949 3.38123 3.40975 3.42972 3.47031 3.49346 3.51704 3.54047 3.55257 3.56475 3.58986 3.60175 3.61462 3.64875 3.69706 3.71424 3.73080 3.74948 3.75495 3.77155 3.79038 3.81267 3.83765 3.83912 3.84265 3.85083 3.86205 3.86777 3.88154 3.91798 3.96017 3.97506 3.99668 4.05665 4.08297 4.11059 4.15007 4.15499 4.17107 4.27179 4.30477 4.34320 4.56337 4.61453 4.69367 4.89278 4.94410 5.07361 5.10249 5.11763 5.12435 5.16889 5.24185 5.33079 5.37211 5.42634 5.67003 5.78167 5.86768 5.91748 23.57251 23.72352 23.81864 23.83248 23.85334 23.86083 23.87140 23.88900 23.89409 23.92365 23.95333 23.97277 23.99586 24.00574 24.01118 24.28244 25.12799 35.49651 35.59753 49.93249 50.02156 50.05371 50.07497 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 O O O O N N 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 0.056764 -0.145685 -0.288122 -0.283082 0.045445 0.066706 -0.020690 0.192359 0.067791 -0.200270 -0.618892 -0.330920 -0.582531 0.666734 -0.639470 -0.898842 0.033951 0.037564 -0.158180 -0.206687 -0.594178 1.760381 -1.530862 0.164733 0.167231 0.150345 0.133131 0.150970 0.141277 0.166469 0.140653 0.116770 0.137928 0.127648 0.144809 0.151536 0.160671 0.155192 0.194831 0.192253 0.214173 0.188821 0.217843 0.192447 0.160984 -0.00000 1.3435 2.0868 -0.7073 2.5807 -118.8883 -132.7476 -151.7084 1.7211 5.3796 6.2070 15.5598 1.7005 -17.2603 1.7211 5.3796 6.2070 22.7259 -19.6587 -2.6237 18.4846 -13.6093 2.6311 -15.2391 25.5123 -9.4236 7.6922 -5861.3108 -2419.8002 -1230.1923 -82.3374 4.8183 120.7516 87.4058 12.9821 25.1858 -1412.7719 -1210.4257 -683.4801 13.0972 14.4617 17.7580 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum Imiprothrin_RSCONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7488549 RMSD=4.238e-09 PG=C01 [X(C17H22N2O4)] 0 0.9199100299 1.9173534969 -1.0203995719 0 1.2440132963 1.1954190358 1.0951431897 0 -1.5426301958 2.3016223556 2.0355909635 0 -1.771001598 0.8540411019 -2.3189519878 0 -1.3182718759 1.7549978491 -0.2118976442 0 -2.8160540261 0.1113649869 -0.3843021997 0 3.8882366095 -0.1018843119 0.0815913883 0 2.8189895642 -1.0765039453 -0.3138335738 0 2.6778748415 0.4277388429 -0.6860277636 0 5.1813317633 -0.1356171992 -0.7171025724 0 4.0995690087 0.261267136 1.5400259894 0 1.9063810229 -1.7291275196 0.6636561275 0 1.585628911 1.1966777087 -0.0623202848 0 0.7219741538 -2.2727784484 0.3574772985 0 -0.1225349439 -2.9525573202 1.4031982149 0 0.1268343752 -2.2451241172 -1.0260900141 0 -0.24035269 2.6354846695 -0.5924174534 0 -1.8202261616 1.6275136479 1.0791953459 0 -1.9579744726 0.8844780809 -1.1238520149 0 -2.8331838024 0.4879729554 1.0167392751 0 -3.759201758 -0.8092221051 -0.9948939485 0 -3.7200384465 -2.1370287674 -0.3815180964 0 -3.6970116694 -3.2168725682 0.1433650054 0 3.0472997648 -1.6792018926 -1.1888100145 0 2.8311800199 0.6668892551 -1.7307829073 0 5.8694997658 -0.8719390629 -0.2897955992 0 5.0086211809 -0.4042060917 -1.7626508312 0 5.6751344066 0.8407665871 -0.6949528623 0 4.6034337083 1.2296242371 1.6139863013 0 3.1680959948 0.3295985248 2.0964183855 0 4.7433827597 -0.4876630669 2.012694574 0 2.2403364053 -1.7649741948 1.6959858515 0 0.3437367381 -2.9215805595 2.3899410047 0 -1.1101944983 -2.4827974007 1.4683998253 0 -0.2993336082 -4.002137781 1.1379189173 0 0.0294806303 -3.2614458192 -1.4263299093 0 -0.885391413 -1.8314467118 -0.9935760808 0 0.7081861299 -1.6508383959 -1.730689741 0 -0.0220717229 3.2609682899 0.273347279 0 -0.5273883844 3.2244962311 -1.4602117529 0 -2.5187444832 -0.3286671723 1.6729826786 0 -3.8157162629 0.8437509199 1.3436188555 0 -3.500520054 -0.8689865696 -2.0550894872 0 -4.7792146173 -0.4079181046 -0.92844508 0 -3.6674531998 -4.1767148626 0.5990777154 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9199,1.9174,-1.0204;1.244,1.1954,1.0951;-1.5426,2.3016,2.0356;-1.771,.854,-2.319;-1.3183,1.755,-.2119;-2.8161,.1114,-.3843;3.8882,-.1019,.0816;2.819,-1.0765,-.3138;2.6779,.4277,-.686;5.1813,-.1356,-.7171;4.0996,.2613,1.54;1.9064,-1.7291,.6637;1.5856,1.1967,-.0623;.722,-2.2728,.3575;-.1225,-2.9526,1.4032;.1268,-2.2451,-1.0261;-.2404,2.6355,-.5924;-1.8202,1.6275,1.0792;-1.958,.8845,-1.1239;-2.8332,.488,1.0167;-3.7592,-.8092,-.9949;-3.72,-2.137,-.3815;-3.697,-3.2169,.1434;3.0473,-1.6792,-1.1888;2.8312,.6669,-1.7308;5.8695,-.8719,-.2898;5.0086,-.4042,-1.7627;5.6751,.8408,-.695;4.6034,1.2296,1.614;3.1681,.3296,2.0964;4.7434,-.4877,2.0127;2.2403,-1.765,1.696;.3437,-2.9216,2.3899;-1.1102,-2.4828,1.4684;-.2993,-4.0021,1.1379;.0295,-3.2614,-1.4263;-.8854,-1.8314,-.9936;.7082,-1.6508,-1.7307;-.0221,3.261,.2733;-.5274,3.2245,-1.4602;-2.5187,-.3287,1.673;-3.8157,.8438,1.3436;-3.5005,-.869,-2.0551;-4.7792,-.4079,-.9284;-3.6675,-4.1767,.5991; 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 Imiprothrin_RS 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 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 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 1233 A 1095 A 1095 1576 1233 85 85 2061.7670817036 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 -0.0541495064 0.000000 2.258706 0.000000 3.943456 3.142214 0.000000 3.171416 4.567592 4.594528 0.000000 2.385266 2.930322 2.323863 2.335886 0.000000 4.198052 4.455118 3.503529 2.320899 2.230382 0.000000 3.755352 3.114835 6.252141 6.221204 5.535511 6.723842 0.000000 3.615096 3.102805 5.996270 5.368009 5.014452 5.759315 1.499845 0.000000 2.328346 2.412024 5.360160 4.758222 4.237405 5.511296 1.527978 1.556017 0.000000 4.739873 4.534134 7.663493 7.202797 6.787820 8.008117 1.520245 2.574598 2.566249 0.000000 4.405523 3.037229 6.020220 7.050297 5.886720 7.179927 1.517752 2.620365 2.646553 2.534237 0.000000 4.135939 3.029502 5.479492 5.393687 4.827433 5.175618 2.629538 1.488038 2.658744 3.895006 3.088652 0.000000 1.371303 1.206824 3.925320 4.059157 2.960867 4.544930 2.647447 2.598421 1.474205 3.890094 3.124484 3.031544 0.000000 4.415306 3.584002 5.373048 4.811985 4.550799 4.330360 3.848911 2.505834 3.493887 5.060440 4.384969 1.338701 3.599897 0.000000 5.538641 4.378134 5.479324 5.573333 5.118535 4.453967 5.095024 3.888488 4.861436 6.368817 5.307876 2.481976 4.720352 1.506263 0.000000 4.237360 4.193454 5.730088 3.857214 4.330383 3.824333 4.468622 3.020047 3.710478 5.485748 5.352529 2.507644 3.860432 1.506391 2.542457 0.000000 1.430067 2.669268 2.951918 2.915021 1.442901 3.612303 4.999273 4.818303 3.660459 6.090091 5.386942 5.023547 2.384403 5.091112 5.934861 4.913577 0.000000 3.464196 3.094596 1.202570 3.485411 1.391090 2.330709 6.047527 5.547483 4.978794 7.440237 6.092862 5.032625 3.617807 4.711257 4.895323 4.818775 2.511234 0.000000 3.059371 3.908113 3.487533 1.210020 1.413749 1.371473 6.050140 5.226946 4.678825 7.223277 6.646689 4.995935 3.712337 4.398264 4.947490 3.761701 2.509715 2.329054 0.000000 4.503196 4.138860 2.448042 3.519812 2.325910 1.450877 6.811749 6.013741 5.768432 8.223596 6.956169 5.244395 4.603535 4.549233 4.397069 4.517154 3.731483 1.525954 2.346346 0.000000 5.415621 5.780917 4.875898 2.910758 3.625803 1.452526 7.755157 6.618752 6.562121 8.970176 8.326587 5.974600 5.784509 4.904268 4.854902 4.142954 4.940677 3.741544 2.475817 2.566494 0.000000 6.194781 6.158534 5.503194 4.061883 4.576584 2.423318 7.889368 6.624816 6.899569 9.129768 8.401810 5.737192 6.274201 4.505110 4.097845 3.901998 5.910125 4.462595 3.575672 3.103590 1.463159 0.000000 7.002185 6.692378 6.218976 5.132724 5.523053 3.483057 8.200180 6.873753 7.389876 9.437135 8.650710 5.820833 6.886801 4.523781 3.799201 4.115060 6.836662 5.278843 4.631540 3.903186 2.663885 1.200873 0.000000 4.182028 4.090444 6.878312 5.559727 5.639708 6.183226 2.192949 1.086717 2.197377 2.675678 3.509877 2.176194 3.417037 2.854904 4.288099 2.979239 5.457185 6.306427 5.624006 6.643883 6.864614 6.830680 7.044491 0.000000 2.391915 3.283946 5.999012 4.643387 4.550708 5.832055 2.234521 2.246623 1.082686 2.682308 3.531505 3.511337 2.148451 4.177466 5.625537 4.036075 3.821722 5.518547 4.832361 6.298088 6.793642 7.252650 7.823894 2.417558 0.000000 5.728209 5.252347 8.391578 8.091585 7.653164 8.741548 2.157850 3.057456 3.468808 1.094685 2.786585 4.165351 4.762612 5.373856 6.565035 5.950292 7.051517 8.200810 8.065358 8.904667 9.654687 9.673061 9.859233 3.069970 3.698084 0.000000 4.760056 4.989796 8.041582 6.917799 6.862694 7.961859 2.178965 2.710266 2.698820 1.093225 3.489542 4.155271 4.143770 5.134379 6.545644 5.269093 6.177450 7.670537 7.113524 8.367491 8.810687 9.005537 9.345161 2.408670 2.426831 1.768951 0.000000 4.886421 4.792187 7.854050 7.621187 7.069434 8.528119 2.164397 3.461032 3.025597 1.094375 2.795238 4.759588 4.153427 5.944373 7.239096 6.357358 6.182598 7.742545 7.645274 8.685956 9.582230 9.860770 10.247162 3.674187 3.031708 1.770675 1.770360 0.000000 4.580536 3.399423 6.253082 7.499499 6.219041 7.764822 2.152361 3.495563 3.104974 2.762576 1.094105 4.114782 3.452280 5.376929 6.314258 6.251705 5.505173 6.458152 7.118073 7.497335 8.994266 9.197640 9.530554 4.328798 3.826883 3.105459 3.772964 2.575064 0.000000 4.158108 2.335442 5.107203 6.645692 5.242860 6.481640 2.182729 2.812172 2.827005 3.490766 1.087145 2.807683 2.813571 3.972379 4.699080 5.062463 4.915737 5.253826 6.079032 6.099684 7.670761 7.724689 7.970043 3.852609 3.856779 3.799380 4.338020 3.786593 1.761528 0.000000 5.440837 3.990019 6.877107 7.937288 6.835349 7.952956 2.146919 3.076159 3.519572 2.787029 1.094901 3.377827 4.136919 4.700863 5.488565 5.799603 6.432595 6.958905 7.525217 7.703775 9.024574 8.948864 9.065497 3.813934 4.359258 2.591769 3.785571 3.156619 1.768511 1.776641 0.000000 4.762543 3.180817 5.564474 6.250584 5.356670 5.780600 2.843890 2.201864 3.267020 4.138509 2.754401 1.085595 3.505947 2.086838 2.660684 3.479530 5.545687 5.327060 5.709369 5.592652 6.644453 6.323015 6.306405 2.996764 4.243324 4.232218 4.634356 4.929940 3.815570 2.325579 2.827909 0.000000 5.947914 4.408706 5.564692 6.395398 5.603769 5.184541 5.083566 4.103850 5.111529 6.388868 4.995913 2.616077 4.951357 2.166776 1.091801 3.489113 6.333766 5.205290 5.668395 4.858350 5.723047 4.981042 4.632704 4.654054 6.003737 6.474263 6.733672 7.217730 5.998302 4.316634 5.042138 2.327317 0.000000 5.447639 4.383023 4.837290 5.090697 4.563508 3.615541 5.707565 4.537896 5.240444 7.061797 5.888689 3.211753 4.811352 2.152928 1.095626 2.794496 5.585732 4.189306 4.333249 3.463837 3.985713 3.217614 2.997700 4.999129 5.974088 7.375788 7.224966 7.859190 6.815337 5.158270 6.208155 3.434112 1.776425 0.000000 6.417575 5.422024 6.487603 6.139889 6.000404 5.056871 5.819240 4.515624 5.640422 6.959079 6.139109 3.202605 5.658740 2.154726 1.096928 2.819867 6.859707 5.831770 5.634333 5.157148 5.168587 4.181930 3.626292 4.691445 6.311052 7.063357 7.037954 7.906163 7.185757 5.630784 6.208523 3.430199 1.774458 1.753599 0.000000 5.270447 5.262752 6.738261 4.579928 5.334416 4.534175 5.210245 3.713890 4.601317 6.067568 6.146088 3.199812 4.914976 2.153829 2.850395 1.096622 5.961712 5.796637 4.607619 5.312398 4.533614 4.051523 4.043844 3.415720 4.834669 6.411496 5.750545 7.016870 7.094666 5.929272 6.460777 4.108061 3.844241 3.206963 2.689259 0.000000 4.160930 4.249592 5.166244 3.122943 3.696078 2.805921 5.189884 3.841149 4.230292 6.305347 5.970630 3.248212 4.017800 2.145633 2.753791 1.093978 4.531057 4.139409 2.922953 3.635240 3.050202 2.916028 3.334254 3.940476 4.538509 6.858901 6.112927 7.090162 6.804171 5.536149 6.521236 4.124116 3.761294 2.556584 3.098166 1.751903 0.000000 3.644356 4.046433 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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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9634,-1.9482,-.9643;-1.33,-1.1058,1.0991;1.3258,-2.3555,2.2207;1.8519,-1.1362,-2.1777;1.2421,-1.9024,-.057;2.8592,-.3761,-.2298;-3.8271,.3212,-.0971;-2.6745,1.1998,-.4834;-2.6242,-.3267,-.7813;-5.0773,.406,-.9578;-4.129,.0433,1.3642;-1.7626,1.8337,.507;-1.6185,-1.1385,-.0723;-.53,2.2791,.2343;.3129,2.948,1.2883;.1232,2.1446,-1.1164;.1224,-2.7235,-.4495;1.6933,-1.7485,1.2498;1.9824,-1.1225,-.9748;2.7866,-.6858,1.1857;3.8919,.4471,-.8345;3.9198,1.8022,-.2832;3.9501,2.9048,.1915;-2.8199,1.7744,-1.3942;-2.7471,-.6041,-1.8206;-5.7299,1.2075,-.5972;-4.8392,.6119,-2.0047;-5.6398,-.5319,-.9161;-4.7033,-.8833,1.4567;-3.2307,-.0625,1.9672;-4.7385,.8565,1.7716;-2.1392,1.9416,1.5194;-.1982,2.9963,2.2519;1.2607,2.4149,1.4218;.5757,3.9691,.9856;.3105,3.1316,-1.5561;1.1009,1.6641,-1.0169;-.4667,1.559,-1.8211;-.1785,-3.2905,.4316;.4055,-3.3716,-1.2755;2.5019,.1809,1.7892;3.7256,-1.0926,1.575;3.686,.474,-1.9076;4.8768,-.02,-.7013;3.9685,3.885,.6023; 0.3868842 0.1986887 0.1635789 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= 1095 RedAO= T EigKep= 1.27D-06 NBF= 1095 NBsUse= 1093 1.00D-06 EigRej= 8.27D-07 NBFU= 1093 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= 1219 1212 1218 1218 1219 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.75463274116 -1071.82187445013 -0.067241708968 -1071.82176757261 0.000106877520 -1071.82216824569 -0.000400673083 -1071.82222563359 -0.000057387902 -1071.82223129019 -0.000005656595 -1071.82223191136 -0.000000621172 -1071.82223198521 -0.000000073856 -1071.82223199858 -0.000000013365 -1071.82223199985 -0.000000001275 -1071.82223199999 -0.000000000139 -1071.82223200 11 1.067035769686e+03 -6.622962904371e+03 2.422391970487e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412515752 LenY= 1410994230 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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3.58587 3.59661 3.60491 3.61925 3.62321 3.63573 3.65109 3.65459 3.66627 3.67257 3.68971 3.69238 3.70573 3.70757 3.71275 3.72451 3.73030 3.73608 3.74871 3.75972 3.77042 3.78291 3.78488 3.80170 3.80457 3.81022 3.82014 3.82581 3.84030 3.84955 3.86464 3.87179 3.88484 3.88982 3.89201 3.89855 3.91204 3.92180 3.93451 3.95125 3.95736 3.96671 3.97508 3.97969 3.98882 3.99824 4.00736 4.01738 4.02307 4.03647 4.04017 4.06604 4.08116 4.09485 4.10463 4.10881 4.11310 4.13017 4.14007 4.14591 4.17274 4.18405 4.19171 4.20209 4.20780 4.22969 4.24970 4.25327 4.26248 4.27216 4.27662 4.28149 4.29460 4.30757 4.31948 4.33282 4.34399 4.34674 4.35952 4.36261 4.37157 4.37877 4.38295 4.39150 4.39638 4.41025 4.41439 4.41973 4.42697 4.43227 4.43697 4.44617 4.45136 4.46031 4.46607 4.47839 4.49171 4.49692 4.50465 4.50990 4.52292 4.53031 4.53594 4.54123 4.55576 4.55662 4.56318 4.56432 4.57421 4.58129 4.58549 4.59347 4.59670 4.61304 4.62407 4.63320 4.63957 4.64431 4.65676 4.66556 4.66932 4.68486 4.70125 4.70265 4.71217 4.72143 4.72973 4.75079 4.75658 4.77317 4.78381 4.78890 4.81920 4.82351 4.83904 4.84910 4.86291 4.86503 4.89165 4.91098 4.93005 4.95215 4.98865 4.99418 5.03171 5.04958 5.06939 5.09884 5.11914 5.12211 5.12754 5.15710 5.15867 5.16541 5.19582 5.23245 5.27493 5.31138 5.32415 5.35131 5.36985 5.37423 5.39849 5.41385 5.42494 5.46275 5.47532 5.49277 5.51910 5.53456 5.54663 5.55927 5.59151 5.60919 5.61494 5.63477 5.63968 5.65521 5.66844 5.69032 5.70549 5.71536 5.73762 5.74748 5.75101 5.75957 5.76942 5.78492 5.78982 5.79916 5.80264 5.80871 5.81446 5.82240 5.83308 5.85862 5.86583 5.87845 5.88625 5.90265 5.91257 5.92183 5.97405 5.98952 6.00437 6.01391 6.03904 6.09885 6.11340 6.12152 6.17957 6.26453 6.35938 6.38470 6.39839 6.40517 6.47011 6.59091 6.72183 6.78532 6.89596 6.95845 7.01939 7.02996 7.03662 7.03996 7.12981 7.14041 7.14669 7.16924 7.21761 7.22673 7.24268 7.27042 7.28048 7.28418 7.30226 7.31234 7.32591 7.33149 7.35439 7.35672 7.36193 7.36835 7.38557 7.39540 7.39743 7.40551 7.42987 7.43469 7.45734 7.47294 7.49501 7.50999 7.51781 7.52941 7.54663 7.56710 7.58378 7.58856 7.61796 7.64714 7.65533 7.66924 7.69454 7.70969 7.72966 7.73338 7.75744 7.80091 7.82341 7.84708 7.87172 7.93080 7.93695 7.94889 7.98702 7.99386 8.03119 8.03453 8.05066 8.06994 8.07854 8.09164 8.10711 8.11444 8.12398 8.13178 8.14012 8.16155 8.19928 8.21317 8.22919 8.24325 8.25978 8.33675 8.37937 8.43909 8.45270 8.46365 8.50731 8.52186 8.56409 8.62001 8.64227 8.68560 8.73937 8.76011 9.04112 10.52511 10.57561 10.61909 10.65407 10.79819 10.95769 11.15339 11.35073 11.38026 11.72850 14.41205 14.41620 14.44186 14.44655 14.46791 14.48292 14.49086 14.55513 14.59602 14.70341 14.70491 14.73252 14.84480 14.86267 14.89651 14.97340 15.08039 15.10604 15.12015 15.24065 24.02310 24.24276 24.32710 24.42325 24.44313 24.45197 24.45704 24.53424 24.56766 24.65572 24.67467 24.76739 25.14253 25.19879 25.25880 25.75871 27.03635 36.09546 36.19549 50.25068 50.48320 50.50403 50.54024 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 O O O O N N 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 -0.524652 -0.651432 -0.781311 -0.747345 -0.656394 -0.668820 0.255397 0.338135 -0.323325 -0.284264 -0.530570 -0.648002 0.538374 0.519375 -0.618243 -0.823752 0.324755 0.692170 1.104180 0.131280 -0.260708 0.266909 -0.374782 0.133313 0.131633 0.146740 0.137522 0.145874 0.136430 0.188512 0.140230 0.121753 0.128771 0.184479 0.159607 0.151435 0.326505 0.159478 0.193428 0.173755 0.197006 0.157882 0.204948 0.163260 0.240465 -0.00000 1.2675 2.0623 -0.7700 2.5402 -118.9757 -132.5645 -151.2280 1.7519 5.2705 6.2429 15.2804 1.6915 -16.9719 1.7519 5.2705 6.2429 23.2473 -19.9985 -2.9037 17.9226 -13.7060 2.3919 -15.1649 24.4499 -9.7001 7.4730 -5861.5507 -2418.9998 -1226.1730 -81.3128 3.1738 117.6523 86.6293 12.0165 24.8828 -1410.4395 -1210.6064 -681.6480 13.2684 14.0743 18.0623 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 APULGAR 2024-10-08T00:00:00.000 0 Single Point Imiprothrin_RS CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.822232 RMSD=6.504e-09 Dipole=-0.4263462,-0.8574373,-0.2860555 Quadrupole=11.4228915,1.0311732,-12.4540648,2.1097918,-2.5262647,-5.4192839 PG=C01 [X(C17H22N2O4)] 0 0.9199100299 1.9173534969 -1.0203995719 0 1.2440132963 1.1954190358 1.0951431897 0 -1.5426301958 2.3016223556 2.0355909635 0 -1.771001598 0.8540411019 -2.3189519878 0 -1.3182718759 1.7549978491 -0.2118976442 0 -2.8160540261 0.1113649869 -0.3843021997 0 3.8882366095 -0.1018843119 0.0815913883 0 2.8189895642 -1.0765039453 -0.3138335738 0 2.6778748415 0.4277388429 -0.6860277636 0 5.1813317633 -0.1356171992 -0.7171025724 0 4.0995690087 0.261267136 1.5400259894 0 1.9063810229 -1.7291275196 0.6636561275 0 1.585628911 1.1966777087 -0.0623202848 0 0.7219741538 -2.2727784484 0.3574772985 0 -0.1225349439 -2.9525573202 1.4031982149 0 0.1268343752 -2.2451241172 -1.0260900141 0 -0.24035269 2.6354846695 -0.5924174534 0 -1.8202261616 1.6275136479 1.0791953459 0 -1.9579744726 0.8844780809 -1.1238520149 0 -2.8331838024 0.4879729554 1.0167392751 0 -3.759201758 -0.8092221051 -0.9948939485 0 -3.7200384465 -2.1370287674 -0.3815180964 0 -3.6970116694 -3.2168725682 0.1433650054 0 3.0472997648 -1.6792018926 -1.1888100145 0 2.8311800199 0.6668892551 -1.7307829073 0 5.8694997658 -0.8719390629 -0.2897955992 0 5.0086211809 -0.4042060917 -1.7626508312 0 5.6751344066 0.8407665871 -0.6949528623 0 4.6034337083 1.2296242371 1.6139863013 0 3.1680959948 0.3295985248 2.0964183855 0 4.7433827597 -0.4876630669 2.012694574 0 2.2403364053 -1.7649741948 1.6959858515 0 0.3437367381 -2.9215805595 2.3899410047 0 -1.1101944983 -2.4827974007 1.4683998253 0 -0.2993336082 -4.002137781 1.1379189173 0 0.0294806303 -3.2614458192 -1.4263299093 0 -0.885391413 -1.8314467118 -0.9935760808 0 0.7081861299 -1.6508383959 -1.730689741 0 -0.0220717229 3.2609682899 0.273347279 0 -0.5273883844 3.2244962311 -1.4602117529 0 -2.5187444832 -0.3286671723 1.6729826786 0 -3.8157162629 0.8437509199 1.3436188555 0 -3.500520054 -0.8689865696 -2.0550894872 0 -4.7792146173 -0.4079181046 -0.92844508 0 -3.6674531998 -4.1767148626 0.5990777154