Gaussian 16 GINC-GASCONES APULGAR Optimization metyltetrapole CONF34 gas EM64L-G16RevC.01 9-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 103 103 726 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C19H17ClN6O2)] C1[X(C19H17ClN6O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 379.69529999999975 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0931,-4.1972,2.1859;-.0073,3.1768,-.9266;-1.0819,-1.503,-.4666;-1.9467,.3707,.6454;1.6025,.191,-.8605;-.8592,-1.0144,1.806;-1.9225,.8002,1.9208;1.02,1.2136,-.2244;-1.2766,-.0248,2.6036;-2.2649,2.3919,-.6881;-2.6093,1.0767,-.3811;-2.9651,3.0452,-1.7133;-1.1093,3.096,-.0251;-3.6023,.4015,-1.0773;-3.9598,2.362,-2.4004;-4.273,1.0475,-2.0957;-2.6527,4.4663,-2.0873;-1.2633,-.8181,.5115;.6194,2.0194,-1.1789;2.1766,-.8572,-.1306;.9468,1.5313,-2.4584;1.5845,.349,-2.2023;-.1524,-2.1529,2.3238;2.7586,-.6008,1.105;2.1671,-2.1501,-.6382;3.3467,-1.6305,1.8189;2.77,-3.1774,.0675;3.3572,-2.914,1.2952;-1.3701,4.1285,.2056;-.8108,2.6262,.9101;-3.8418,-.6205,-.8195;-4.4975,2.8691,-3.1919;-5.0472,.5306,-2.6463;-1.62,4.5821,-2.4145;-2.8036,5.1481,-1.248;-3.2985,4.8042,-2.896;.7397,1.9817,-3.4131;2.0368,-.3682,-2.8662;.6269,-1.8248,3.0057;.3056,-2.6791,1.4912;-.8292,-2.8296,2.8446;2.7503,.4037,1.5036;1.6563,-2.3691,-1.5655;3.805,-1.4309,2.7778;2.7587,-4.1838,-.3273; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3624503/Gau-34182.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3624503/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/metyltetrapole/gas/CON #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 metyltetrapole CONF34 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 35 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 R47 R48 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 10 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 13 19 18 7 11 18 8 20 22 9 18 23 9 19 11 12 13 14 15 17 29 30 16 31 16 32 33 34 35 36 21 24 25 22 37 38 39 40 41 26 42 27 43 28 44 28 45 1.7267 1.426 1.3401 1.2077 1.346 1.4112 1.3777 1.3378 1.4004 1.3512 1.3378 1.3703 1.4366 1.2506 1.3118 1.3938 1.4029 1.5068 1.388 1.3886 1.5023 1.0896 1.0883 1.3799 1.0809 1.3853 1.0829 1.0815 1.0894 1.0918 1.0887 1.408 1.3897 1.389 1.3675 1.0758 1.0769 1.0862 1.0863 1.0896 1.3841 1.0808 1.3846 1.0811 1.3863 1.0813 1.3861 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 8 8 20 9 9 18 4 5 6 11 11 12 4 4 10 10 10 15 2 2 2 10 10 29 11 11 16 12 12 16 14 14 15 12 12 12 34 34 35 3 3 4 2 2 8 5 5 24 19 19 22 5 5 21 6 6 6 39 39 40 20 20 26 20 20 27 24 24 28 25 25 28 1 1 26 2 4 4 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 19 11 18 18 20 22 22 18 23 23 9 19 7 12 13 13 10 14 14 15 17 17 10 29 30 29 30 30 16 31 31 16 32 32 15 33 33 34 35 36 35 36 36 4 6 6 8 21 21 24 25 25 22 37 37 21 38 38 39 40 41 40 41 41 26 42 42 27 43 43 28 44 44 28 45 45 26 27 27 115.5654 122.5509 111.0139 126.4331 120.1874 112.1485 127.6316 111.4241 121.6576 126.8072 108.425 104.8636 108.8837 118.4928 122.2432 119.1222 121.0859 117.2179 121.6919 119.341 121.2415 119.4164 109.9364 105.3763 110.8338 110.6336 112.75 107.0216 119.349 119.9216 120.7294 121.3323 119.1448 119.5227 119.7785 119.9943 120.2242 111.8598 111.7538 110.8044 107.1888 107.8331 107.1701 129.9834 129.7593 100.2533 122.433 125.3945 112.1641 119.8039 120.2279 119.9682 103.7668 128.0674 128.1654 107.054 121.9207 131.01 109.8714 108.3672 111.0303 108.9675 109.459 109.1074 119.9549 119.7473 120.2977 120.0926 120.3488 119.5144 119.8078 120.0109 120.1784 119.6627 119.9993 120.3187 119.7588 119.7482 120.4901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 19 19 19 13 13 11 18 7 7 18 18 7 7 11 11 20 22 8 8 22 22 8 8 20 20 18 23 9 9 23 23 9 9 9 18 18 18 4 5 5 12 12 13 13 11 11 13 13 11 11 11 12 12 12 4 4 10 10 10 10 17 17 10 10 10 15 15 15 11 11 31 31 12 12 32 32 2 2 8 8 5 5 25 25 5 5 24 24 19 19 37 37 20 20 42 42 20 20 43 43 24 24 44 44 25 25 45 45 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 13 19 19 7 7 11 11 11 11 18 18 18 18 8 8 20 20 20 20 22 22 22 22 9 9 18 18 18 18 23 23 23 23 23 23 9 19 19 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 10 29 30 8 21 9 9 10 14 10 14 3 6 3 6 19 19 24 25 24 25 21 38 21 38 7 7 3 4 3 4 39 40 41 39 40 41 6 2 21 4 14 4 14 15 17 15 17 2 29 30 2 29 30 16 31 16 31 16 32 16 32 34 35 36 34 35 36 15 33 15 33 14 33 14 33 22 37 22 37 26 42 26 42 27 43 27 43 5 38 5 38 28 44 28 44 28 45 28 45 1 27 1 27 1 26 1 26 -71.0894 169.6674 54.2324 -49.9217 131.2177 179.5082 0.0084 58.7282 -122.0062 -121.8522 57.4135 179.3072 -0.0111 -0.1687 -179.4871 178.65 0.5693 -32.6704 147.3892 145.0848 -34.8556 -0.5306 178.1926 -178.4357 0.2874 -0.0061 -176.42 -179.3103 0.0104 -3.1231 176.1975 -46.3803 -165.338 74.8487 137.7901 18.8324 -100.9809 -0.0014 -179.3888 -0.3918 -179.5955 1.172 4.7738 -174.4587 -0.9234 179.4778 174.8465 -4.7523 104.6936 -139.3319 -19.5246 -70.9105 45.064 164.8713 -179.6021 0.3359 -0.3412 179.5968 -0.1318 -179.9349 179.4745 -0.3286 59.9589 -60.2343 -179.682 -119.6396 120.1671 0.7194 -0.7393 179.8821 179.3233 -0.0554 0.9803 -179.6425 -179.2173 0.1599 179.0465 -1.1845 0.0849 179.8539 -178.9206 1.0159 1.02 -179.0435 178.1016 -4.3264 -1.8388 175.7333 0.2593 -178.3044 -179.5094 1.9269 0.2456 179.6337 -179.6906 -0.3025 1.3818 179.7887 -176.2105 2.1964 179.9194 -0.7031 0.5324 179.9098 179.2661 -0.1114 0.8644 -178.5131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 754 A 726 A 1161 754 2843.9315956424 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= 726 RedAO= T EigKep= 1.08D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 6.83D-07 NBFU= 722 Berny optimization. local minimum Step number 22 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00304 0.00417 0.00981 0.01332 0.01498 0.01600 0.01635 0.01701 0.01825 0.01930 0.02081 0.02083 0.02129 0.02189 0.02207 0.02233 0.02259 0.02261 0.02268 0.02273 0.02278 0.02282 0.02288 0.02293 0.02301 0.02307 0.02334 0.02342 0.02462 0.03017 0.03487 0.03794 0.04038 0.04722 0.06573 0.06925 0.07193 0.07288 0.07660 0.08026 0.11625 0.12068 0.14624 0.15744 0.15848 0.15900 0.15952 0.15994 0.15996 0.15998 0.16000 0.16001 0.16002 0.16004 0.16021 0.16029 0.16051 0.16813 0.21406 0.22013 0.22158 0.22970 0.23351 0.23490 0.23776 0.24648 0.24808 0.24881 0.24912 0.24987 0.24997 0.25018 0.25091 0.25506 0.26474 0.26827 0.28970 0.30540 0.31742 0.32535 0.32828 0.34620 0.34846 0.34866 0.34934 0.34999 0.35204 0.35219 0.35430 0.35657 0.35832 0.35837 0.35863 0.35877 0.35896 0.35919 0.36337 0.36504 0.36738 0.40103 0.40674 0.41500 0.42878 0.43325 0.43538 0.44092 0.45533 0.45795 0.46528 0.47231 0.47594 0.47685 0.47753 0.48027 0.48102 0.48233 0.48592 0.51526 0.52494 0.53546 0.54929 0.56408 0.57484 0.60276 0.62542 0.77184 1.01749 2.15221 -2.99570433e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.32324 2.74817 2.55740 2.29749 2.58481 2.69116 2.62972 2.57431 2.66938 2.57692 2.56290 2.61184 2.73731 2.39754 2.50306 2.64860 2.66610 2.85719 2.63587 2.63738 2.85473 2.05698 2.05216 2.62027 2.04487 2.63225 2.04979 2.04790 2.06342 2.06933 2.06171 2.67384 2.63905 2.63753 2.59941 2.03424 2.03595 2.05574 2.05682 2.06369 2.62738 2.04420 2.62940 2.04480 2.63124 2.04554 2.63017 2.04514 2.01089 2.14087 1.93463 2.20699 2.09886 1.95138 2.23196 1.94662 2.13275 2.20166 1.89065 1.82371 1.89734 2.06639 2.13291 2.08086 2.11758 2.03981 2.12567 2.08319 2.10838 2.09147 1.91253 1.82303 1.91798 1.94291 1.97129 1.89024 2.08212 2.08437 2.11663 2.11756 2.07918 2.08641 2.09116 2.09357 2.09844 1.93986 1.94219 1.93427 1.87297 1.89402 1.87804 2.27240 2.25524 1.75555 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-0.00007 -0.00006 -0.00000 0.00001 -0.00023 0.00009 -0.00026 0.00006 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00001 3.32318 2.74820 2.55738 2.29747 2.58481 2.69118 2.62969 2.57431 2.66938 2.57691 2.56287 2.61185 2.73732 2.39756 2.50309 2.64860 2.66609 2.85720 2.63587 2.63737 2.85474 2.05698 2.05214 2.62027 2.04486 2.63223 2.04979 2.04790 2.06341 2.06934 2.06170 2.67382 2.63904 2.63752 2.59941 2.03424 2.03595 2.05574 2.05682 2.06368 2.62737 2.04420 2.62939 2.04480 2.63125 2.04554 2.63017 2.04514 2.01091 2.14090 1.93458 2.20701 2.09889 1.95137 2.23195 1.94666 2.13271 2.20166 1.89071 1.82372 1.89726 2.06638 2.13290 2.08088 2.11761 2.03978 2.12567 2.08320 2.10839 2.09146 1.91253 1.82306 1.91796 1.94291 1.97128 1.89024 2.08211 2.08437 2.11664 2.11756 2.07917 2.08642 2.09116 2.09357 2.09843 1.93991 1.94213 1.93426 1.87299 1.89400 1.87805 2.27239 2.25524 1.75556 2.13702 2.18427 1.96186 2.08833 2.09637 2.09849 1.81667 2.22703 2.23948 1.87109 2.12016 2.29177 1.90943 1.87409 1.93109 1.91152 1.92095 1.91614 2.09262 2.08213 2.10844 2.09335 2.09459 2.09431 2.08554 2.10167 2.09595 2.08439 2.10156 2.09685 2.08547 2.08591 2.11166 -1.30062 2.89946 0.87513 -0.74838 2.40328 3.10467 0.00076 0.98918 -2.16943 -2.19619 0.92838 3.13956 -0.00039 0.03741 -3.10254 3.10921 0.01134 -0.58592 2.55522 2.50425 -0.63780 -0.00974 3.11506 -3.10349 0.02131 0.00056 -3.07460 -3.14006 -0.00008 -0.06809 3.07189 -0.80178 -2.87488 1.31743 2.41635 0.34325 -1.74762 -0.00079 -3.14139 -0.00869 -3.13539 0.02406 0.09045 -3.03328 -0.01529 -3.13884 3.04462 -0.07893 1.82430 -2.45111 -0.32016 -1.23236 0.77541 2.90636 -3.13633 -0.00683 -0.01184 3.11765 -0.00525 -3.13789 3.11848 -0.01416 0.96460 -1.12182 3.07232 -2.15887 2.03789 -0.05115 -0.00926 3.13912 -3.13853 0.00985 0.01784 -3.13057 -3.13275 0.00204 3.13550 -0.00983 0.00310 3.14095 -3.12531 0.01978 0.01674 -3.12136 3.11339 -0.07460 -0.02866 3.06654 0.00395 -3.11858 -3.13387 0.02679 0.00199 3.13761 3.14004 -0.00753 0.02163 3.13349 -3.07357 0.03828 -3.13292 -0.00894 0.01463 3.13860 3.12107 -0.00290 0.00913 -3.11484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.001428 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.432823e-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 R47 R48 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 10 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 13 19 18 7 11 18 8 20 22 9 18 23 9 19 11 12 13 14 15 17 29 30 16 31 16 32 33 34 35 36 21 24 25 22 37 38 39 40 41 26 42 27 43 28 44 28 45 1.7586 1.4543 1.3533 1.2158 1.3678 1.4241 1.3916 1.3623 1.4126 1.3636 1.3562 1.3821 1.4485 1.2687 1.3246 1.4016 1.4108 1.512 1.3948 1.3956 1.5107 1.0885 1.086 1.3866 1.0821 1.3929 1.0847 1.0837 1.0919 1.095 1.091 1.4149 1.3965 1.3957 1.3755 1.0765 1.0774 1.0879 1.0884 1.0921 1.3904 1.0817 1.3914 1.0821 1.3924 1.0825 1.3918 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 11 8 8 20 9 9 18 4 5 6 11 11 12 4 4 10 10 10 15 2 2 2 10 10 29 11 11 16 12 12 16 14 14 15 12 12 12 34 34 35 3 3 4 2 2 8 5 5 24 19 19 22 5 5 21 6 6 6 39 39 40 20 20 26 20 20 27 24 24 28 25 25 28 1 1 26 2 4 4 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 19 11 18 18 20 22 22 18 23 23 9 19 7 12 13 13 10 14 14 15 17 17 10 29 30 29 30 30 16 31 31 16 32 32 15 33 33 34 35 36 35 36 36 4 6 6 8 21 21 24 25 25 22 37 37 21 38 38 39 40 41 40 41 41 26 42 42 27 43 43 28 44 44 28 45 45 26 27 27 115.2154 122.6628 110.846 126.4513 120.2558 111.8059 127.8819 111.5331 122.1977 126.1457 108.326 104.4907 108.7093 118.3953 122.2065 119.2246 121.3286 116.8723 121.7917 119.358 120.8015 119.8323 109.58 104.4517 109.8921 111.3204 112.9464 108.3025 119.2966 119.4256 121.2741 121.3271 119.1282 119.5427 119.8145 119.9527 120.2316 111.1459 111.279 110.8254 107.3132 108.5192 107.6037 130.1987 129.2156 100.5856 122.4406 125.1497 112.4076 119.6534 120.1126 120.234 104.0861 127.6019 128.3116 107.2057 121.4796 131.3063 109.4021 107.3782 110.6437 109.5207 110.0622 109.7867 119.8979 119.2974 120.8044 119.9408 120.0123 119.9935 119.493 120.4159 120.0902 119.426 120.4101 120.1418 119.4886 119.5137 120.99 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 19 19 19 13 13 11 18 7 7 18 18 7 7 11 11 20 22 8 8 22 22 8 8 20 20 18 23 9 9 23 23 9 9 9 18 18 18 4 5 5 12 12 13 13 11 11 13 13 11 11 11 12 12 12 4 4 10 10 10 10 17 17 10 10 10 15 15 15 11 11 31 31 12 12 32 32 2 2 8 8 5 5 25 25 5 5 24 24 19 19 37 37 20 20 42 42 20 20 43 43 24 24 44 44 25 25 45 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 13 19 19 7 7 11 11 11 11 18 18 18 18 8 8 20 20 20 20 22 22 22 22 9 9 18 18 18 18 23 23 23 23 23 23 9 19 19 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 10 29 30 8 21 9 9 10 14 10 14 3 6 3 6 19 19 24 25 24 25 21 38 21 38 7 7 3 4 3 4 39 40 41 39 40 41 6 2 21 4 14 4 14 15 17 15 17 2 29 30 2 29 30 16 31 16 31 16 32 16 32 34 35 36 34 35 36 15 33 15 33 14 33 14 33 22 37 22 37 26 42 26 42 27 43 27 43 5 38 5 38 28 44 28 44 28 45 28 45 1 27 1 27 1 26 1 -74.515 166.1329 50.1486 -42.8926 137.6812 177.8766 0.0384 56.6806 -124.2941 -125.8314 53.194 179.8819 -0.018 2.1445 -177.7553 178.1391 0.6593 -33.5399 146.4302 143.4952 -36.5347 -0.5731 178.4806 -177.8148 1.2389 0.0313 -176.1573 -179.9083 -0.0071 -3.9025 175.9987 -45.9362 -164.7153 75.4859 138.4553 19.6761 -100.1227 -0.0414 -179.9914 -0.4989 -179.6474 1.3755 5.1807 -173.7964 -0.8758 -179.8352 174.4435 -4.5159 104.5224 -140.443 -18.3489 -70.6108 44.4238 166.5179 -179.6955 -0.388 -0.675 178.6324 -0.2983 -179.7857 178.6713 -0.8161 55.2939 -64.2483 176.0565 -123.6605 116.7972 -2.898 -0.5314 179.8581 -179.8257 0.5638 1.0194 -179.3712 -179.4953 0.1142 179.6456 -0.5702 0.1694 179.9536 -179.0713 1.1298 0.9587 -178.8402 178.3882 -4.2707 -1.642 175.6991 0.2395 -178.6861 -179.5426 1.5317 0.114 179.7722 179.9099 -0.432 1.2403 179.5356 -176.1013 2.194 -179.5018 -0.5114 0.8389 179.8293 178.8226 -0.1676 0.5226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0585108806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.69529999999975 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0.3756874 0.1074868 0.0970472 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= 738 738 738 738 738 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= 726 RedAO= T EigKep= 1.13D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 7.52D-07 NBFU= 722 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= 738 738 738 738 738 MxSgAt= 45 MxSgA2= 45. 1 -4.17701314e-01 -2.41823154e-01 6.94721070e-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 17 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006129833 -0.010920444 0.007656676 0.003196916 0.012544215 -0.005151584 0.003242440 -0.009007844 -0.011881815 -0.002744898 0.002202747 -0.009354836 0.005081357 -0.010155779 -0.000175898 0.006603542 -0.009900818 0.000422524 -0.011920638 0.021709486 0.003528116 -0.004113135 0.005749926 0.017915133 0.007382961 -0.003590910 0.024077573 0.001219201 0.002137060 0.001631350 -0.002399938 0.001136956 -0.002545698 -0.000337166 0.002949771 -0.000813856 -0.007855407 0.002065122 0.011247915 -0.002081551 -0.005422200 0.000751128 -0.002780705 0.001959962 -0.004039868 -0.003770969 -0.002553673 -0.002691758 0.000318066 0.003894549 -0.002039313 -0.001069635 -0.001439864 -0.000400296 0.000279833 0.002650832 -0.007896419 0.001769026 -0.002910785 0.001483220 -0.002127302 0.004464112 -0.006792411 0.003808833 -0.005445587 -0.011549782 0.004376434 -0.006876692 0.002198959 0.000764510 0.004378234 0.003129406 -0.001843884 -0.002318251 -0.005140601 0.001883565 0.002315933 0.004785413 -0.000736582 -0.004393752 -0.003006351 -0.002766297 0.004844768 -0.003382407 0.000681318 0.000304515 -0.000642402 0.000816568 -0.000651020 -0.001163416 0.000905833 -0.001133673 0.000737405 -0.000652569 0.000616551 -0.000965358 -0.001167990 -0.000810819 -0.000759840 0.002430245 -0.000598677 0.000527960 0.000021071 0.000829770 0.001825206 -0.001260244 0.000253602 -0.001309795 -0.000224939 0.000688964 -0.000152418 -0.000002172 -0.000503820 0.000254019 0.001015196 0.001324268 0.000758871 0.000180941 0.000242528 -0.002096490 -0.001830570 -0.000708479 0.000904226 -0.000539303 0.000887134 -0.000433885 -0.000634803 0.000613244 -0.000494978 0.000513266 -0.000280372 0.000946659 0.000239745 -0.001140789 0.000099714 0.024077573 0.005169374 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1673.75046419434 -1673.75047018662 -0.000005992280 -1673.75047002055 0.000000166071 -1673.75047030751 -0.000000286960 -1673.75047031054 -0.000000003030 -1673.75047031267 -0.000000002129 -1673.75047031280 -0.000000000133 -1673.75047031279 0.000000000009 -1673.75047031319 -0.000000000395 -1673.75047031288 0.000000000302 -1673.75047031 10 1.667787694257e+03 -9.568263004136e+03 3.402801649007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323469647 LenY= 11322900377 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) PT124696.500S Mon May 9 15:25:50 2022 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 Cl O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.436170 -0.041798 -0.261789 0.331240 0.291939 0.141887 -0.308449 -0.086332 0.160996 0.614394 -0.125128 0.498791 -0.927029 0.234492 -0.557264 -0.293705 -0.454469 -0.522553 0.051096 -0.218730 -0.110543 -0.061111 -0.160812 -0.242626 -0.037018 -0.675810 -0.948927 0.645762 0.165494 0.200394 0.123157 0.116655 0.128731 0.174486 0.164903 0.138220 0.121672 0.126651 0.188931 0.205575 0.181926 0.147849 0.139622 0.151353 0.151706 -0.00000 -101.56359 -19.15689 -19.10342 -14.40758 -14.40674 -14.40531 -14.40114 -14.40059 -14.33462 -10.31512 -10.25594 -10.25174 -10.24240 -10.23765 -10.23453 -10.22213 -10.22172 -10.20488 -10.20413 -10.20355 -10.20074 -10.20063 -10.20018 -10.18982 -10.18924 -10.18605 -10.17684 -10.17477 -9.47817 -7.24275 -7.23301 -7.23268 -1.16307 -1.08725 -1.05460 -1.05074 -0.98749 -0.91717 -0.91284 -0.87823 -0.87327 -0.83068 -0.80413 -0.79655 -0.78765 -0.77994 -0.75893 -0.74237 -0.72291 -0.69571 -0.68488 -0.65343 -0.64958 -0.63732 -0.61853 -0.61089 -0.60349 -0.57720 -0.56624 -0.55189 -0.53309 -0.52517 -0.51099 -0.50403 -0.49966 -0.49679 -0.49246 -0.47570 -0.47020 -0.45913 -0.45689 -0.45496 -0.45040 -0.44908 -0.44198 -0.43475 -0.42888 -0.42760 -0.42180 -0.40931 -0.40180 -0.40080 -0.39378 -0.38802 -0.38478 -0.37893 -0.37689 -0.37272 -0.35776 -0.35242 -0.34413 -0.33856 -0.32764 -0.32521 -0.30906 -0.28699 -0.28156 -0.27755 -0.27245 -0.26584 -0.26045 -0.24744 -0.23050 -0.04882 -0.04423 -0.04166 -0.03481 -0.02157 -0.00562 0.00130 0.00233 0.00503 0.01035 0.01254 0.01956 0.02162 0.02583 0.03309 0.03647 0.03759 0.04040 0.04244 0.04477 0.05050 0.05431 0.05899 0.06018 0.06459 0.06591 0.06887 0.07258 0.07709 0.07943 0.08175 0.08629 0.08864 0.09189 0.09704 0.09792 0.10013 0.10619 0.10874 0.11085 0.11242 0.11380 0.11963 0.12096 0.12421 0.12771 0.12996 0.13137 0.13402 0.13903 0.14139 0.14579 0.14712 0.14876 0.15024 0.15232 0.15507 0.15927 0.16445 0.16597 0.16873 0.16977 0.17124 0.17552 0.17953 0.17999 0.18117 0.18238 0.18442 0.18801 0.18894 0.19107 0.19519 0.19696 0.19976 0.20233 0.20501 0.20601 0.20816 0.21098 0.21447 0.21495 0.21602 0.21672 0.22194 0.22516 0.22673 0.23015 0.23278 0.23418 0.23622 0.23852 0.23964 0.24111 0.24315 0.24711 0.25000 0.25324 0.25497 0.25878 0.25953 0.26312 0.26420 0.26739 0.27206 0.27427 0.27813 0.27876 0.28194 0.28523 0.28560 0.28815 0.29136 0.29621 0.29786 0.29857 0.30422 0.30611 0.30799 0.31514 0.31697 0.31967 0.32277 0.32369 0.32744 0.33087 0.33693 0.33999 0.34320 0.34590 0.34815 0.35210 0.35609 0.35829 0.36590 0.36949 0.37530 0.37652 0.37781 0.38213 0.38545 0.39234 0.39443 0.39823 0.40652 0.41381 0.41774 0.42280 0.42677 0.43242 0.43516 0.43768 0.44294 0.44812 0.45698 0.46018 0.46330 0.46650 0.47348 0.47958 0.48280 0.48641 0.49082 0.49933 0.50494 0.50681 0.51325 0.51685 0.52064 0.52708 0.53020 0.53600 0.53975 0.55150 0.55674 0.56254 0.56598 0.56991 0.57914 0.58874 0.59095 0.59453 0.59817 0.60146 0.60361 0.60947 0.61529 0.62358 0.63045 0.63280 0.64077 0.64384 0.65056 0.65446 0.66094 0.66474 0.66775 0.67170 0.67828 0.68184 0.68301 0.68770 0.69421 0.69689 0.70378 0.70538 0.71232 0.71686 0.72144 0.72267 0.72675 0.72969 0.73481 0.73896 0.74660 0.75033 0.75505 0.75887 0.76777 0.77076 0.77621 0.78496 0.78858 0.79105 0.79836 0.80092 0.80667 0.82538 0.82592 0.83451 0.83772 0.84136 0.84589 0.84812 0.85124 0.85743 0.86328 0.86370 0.87074 0.87585 0.88169 0.88421 0.88777 0.89329 0.90487 0.91191 0.91247 0.92042 0.92417 0.92900 0.93401 0.93615 0.93985 0.95169 0.95552 0.96234 0.96530 0.97849 0.98052 0.98619 0.99132 0.99763 1.01069 1.01219 1.01828 1.02064 1.03199 1.03368 1.03487 1.03950 1.04940 1.05606 1.05856 1.06838 1.07666 1.08375 1.08880 1.09325 1.10434 1.10970 1.11825 1.12550 1.13142 1.13410 1.13875 1.14909 1.15257 1.17047 1.17959 1.19335 1.19930 1.21020 1.23914 1.24084 1.25299 1.27142 1.27875 1.28499 1.29674 1.30446 1.30878 1.31437 1.32394 1.33721 1.34000 1.35489 1.35810 1.36160 1.36962 1.38510 1.38986 1.41144 1.41520 1.41824 1.43440 1.45348 1.45751 1.46813 1.47903 1.48087 1.48728 1.49262 1.50189 1.50413 1.50949 1.51727 1.52577 1.53350 1.54180 1.54753 1.55021 1.55940 1.56946 1.57337 1.57969 1.58508 1.58790 1.59581 1.60197 1.60577 1.60936 1.61471 1.62817 1.63104 1.63927 1.64720 1.66147 1.66907 1.67478 1.68129 1.68621 1.69086 1.69710 1.70216 1.71292 1.72048 1.72930 1.74262 1.74451 1.75488 1.75843 1.77138 1.77481 1.78128 1.78350 1.80112 1.80742 1.81728 1.82079 1.82801 1.84325 1.85194 1.85787 1.86734 1.87978 1.88724 1.89591 1.90705 1.91186 1.91896 1.92196 1.92399 1.93190 1.93561 1.94109 1.94717 1.95579 1.95755 1.96920 1.97420 1.97643 1.98256 1.98662 1.99668 1.99743 2.01647 2.02877 2.04015 2.04567 2.05700 2.05990 2.07144 2.07717 2.08394 2.09455 2.11446 2.11805 2.13071 2.14685 2.15446 2.16380 2.18034 2.18860 2.19180 2.20814 2.22914 2.23842 2.25207 2.26409 2.26798 2.28685 2.30241 2.30981 2.31347 2.31965 2.35039 2.35941 2.37179 2.38193 2.39890 2.40195 2.41056 2.41973 2.43033 2.44208 2.45584 2.45931 2.46550 2.47029 2.48459 2.49443 2.49855 2.53336 2.54216 2.55115 2.56161 2.56801 2.56948 2.57263 2.58086 2.58987 2.60690 2.61060 2.61724 2.62496 2.63338 2.64240 2.67000 2.68038 2.69298 2.69867 2.70187 2.71087 2.71899 2.72513 2.72563 2.73972 2.74845 2.75225 2.75764 2.76152 2.76412 2.77275 2.78218 2.78941 2.79708 2.80309 2.80938 2.82011 2.82566 2.82895 2.83634 2.84148 2.85067 2.87289 2.87716 2.88674 2.89058 2.89847 2.90748 2.92073 2.92371 2.93190 2.93628 2.94691 2.95146 2.96887 2.97805 2.98344 2.99657 3.01278 3.02153 3.03657 3.04221 3.07062 3.07215 3.10072 3.10729 3.12576 3.13435 3.16063 3.17155 3.18951 3.19677 3.20638 3.21432 3.23161 3.25139 3.26190 3.30986 3.32563 3.36218 3.36962 3.38176 3.39863 3.40131 3.41371 3.45060 3.46226 3.47893 3.51182 3.52420 3.54653 3.56287 3.59202 3.60278 3.61033 3.65638 3.67798 3.71802 3.74095 3.76526 3.77274 3.79597 3.81503 3.83625 3.84446 3.87003 3.89258 3.91898 3.92706 3.94779 3.97414 3.98062 3.99985 4.02515 4.04653 4.05751 4.07543 4.07994 4.12134 4.13223 4.14457 4.15413 4.17987 4.21531 4.23121 4.26092 4.28177 4.32044 4.38525 4.67250 4.78488 4.82850 4.83129 4.85556 4.99909 5.11347 5.13579 5.17030 5.18126 5.32726 5.36071 5.46477 5.76342 5.83964 5.87157 9.77900 23.60071 23.62443 23.81131 23.88359 23.89250 23.92349 23.93556 23.94395 23.95256 23.96950 23.97585 23.99339 24.03092 24.06206 24.08237 24.08486 24.16169 24.17937 24.18232 25.89174 26.12454 26.68700 35.41847 35.49656 35.52995 35.55909 35.61939 35.66664 49.98467 50.07747 215.77129 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 Cl O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.441754 -0.053213 -0.265330 0.363494 0.298527 0.175794 -0.337644 -0.102147 0.117717 0.633620 -0.076710 0.510146 -0.889379 0.219585 -0.581300 -0.313814 -0.478621 -0.504644 -0.057448 -0.270932 -0.077656 -0.025261 -0.156879 -0.214446 -0.051737 -0.700413 -0.954049 0.675229 0.170614 0.209349 0.128126 0.118928 0.130618 0.176735 0.167595 0.138995 0.125106 0.130115 0.189861 0.206415 0.182340 0.151612 0.140075 0.154875 0.154398 -0.00000 -4.26116531e-01 -2.57122950e-01 6.68056701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0831 -0.6535 1.6980 2.1174 -159.1602 -168.6670 -168.8085 2.8538 -3.0874 -0.0665 6.3850 -3.1218 -3.2632 2.8538 -3.0874 -0.0665 -135.2154 17.4650 5.1221 15.4955 1.8127 13.4651 12.4573 -19.8089 35.3122 -13.0683 -11179.8640 -2567.5907 -1293.1082 174.8625 -87.2756 91.9371 0.1016 21.1373 34.9198 -2326.5428 -1917.8022 -664.2802 45.6667 -46.4697 -29.0337 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1673.7504703 3.233E-9 7.077E-6 -0.507919,-0.0210814,0.5290004,-2.1497451,3.2246323,-3.3746836 C01 [X(C19H17Cl1N6O2)] -0.2440359 -0.0223666 -0.7961994 -0.000002156 0.000005333 -0.000005113 -0.000000120 0.000002515 0.000003421 -0.000001152 0.000017954 0.000019703 0.000003225 0.000000131 -0.000014575 0.000020913 0.000008519 -0.000003021 -0.000011064 0.000018839 -0.000001944 -0.000001307 -0.000024557 -0.000010742 0.000000961 -0.000014548 -0.000000598 0.000017378 -0.000007572 0.000017776 -0.000006679 0.000003704 -0.000005544 0.000003071 0.000010383 0.000004663 -0.000000354 -0.000010590 0.000000493 0.000013112 -0.000001825 -0.000001629 -0.000004636 -0.000007102 0.000000297 -0.000002668 -0.000002789 0.000004644 0.000000760 0.000006993 0.000002173 0.000006598 0.000004015 -0.000006510 -0.000010882 -0.000011739 -0.000007445 -0.000007426 0.000007717 -0.000021840 -0.000004552 -0.000008513 -0.000000114 0.000005049 0.000001363 0.000013720 -0.000024861 -0.000006833 -0.000002862 0.000007091 -0.000001828 0.000002256 0.000003378 -0.000001362 0.000000554 -0.000001633 0.000002007 0.000004248 0.000000099 0.000003838 0.000000518 -0.000001629 0.000001774 -0.000001254 0.000002810 -0.000006415 0.000001418 -0.000004062 0.000000154 0.000003270 -0.000001362 0.000004780 -0.000005393 0.000001039 0.000002454 -0.000000970 -0.000000340 0.000001197 0.000000776 -0.000000046 0.000000456 0.000000285 -0.000004775 0.000003357 0.000000780 -0.000003725 -0.000002280 0.000003803 0.000003604 -0.000001785 0.000000910 0.000001946 0.000005125 0.000001088 0.000005097 -0.000002193 0.000004229 -0.000000850 0.000001160 0.000002398 -0.000003003 0.000000046 -0.000000360 0.000001905 0.000001335 -0.000000557 0.000000199 -0.000000370 -0.000002272 0.000000398 0.000000678 -0.000001579 0.000000711 -0.000002652 -0.000001079 -0.000000060 -0.000000875 0.000001977 379.69529999999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0125,-4.2187,2.295;-.0135,3.2068,-1.0341;-1.1592,-1.5687,-.4693;-1.904,.3802,.6469;1.6374,.2019,-.8888;-.8281,-1.0585,1.7986;-1.8054,.8335,1.9337;1.001,1.2338,-.2676;-1.1645,-.0264,2.6116;-2.2784,2.4162,-.6882;-2.6064,1.0919,-.367;-3.0199,3.065,-1.698;-1.0971,3.127,-.0675;-3.618,.4025,-1.0357;-4.0365,2.3696,-2.3543;-4.3301,1.0455,-2.0367;-2.7101,4.4906,-2.0903;-1.2794,-.8556,.508;.6512,2.0482,-1.2519;2.1898,-.8538,-.13;1.0606,1.5698,-2.519;1.6942,.3813,-2.2394;-.1577,-2.2436,2.2928;2.7241,-.5908,1.1332;2.2003,-2.1525,-.6411;3.2865,-1.6226,1.8763;2.7754,-3.1838,.095;3.313,-2.9112,1.3495;-1.3347,4.1645,.1605;-.7461,2.6496,.8425;-3.8244,-.6263,-.7715;-4.6019,2.8709,-3.1326;-5.1166,.5192,-2.5647;-1.6617,4.602,-2.3744;-2.8982,5.1807,-1.2611;-3.332,4.8058,-2.9295;.9046,2.0334,-3.4779;2.1858,-.3308,-2.8813;.662,-1.9496,2.9448;.2371,-2.7773,1.4303;-.8568,-2.8835,2.8353;2.691,.418,1.5224;1.7237,-2.3651,-1.589;3.7063,-1.4275,2.8547;2.7811,-4.195,-.2907; Gaussian 16 GINC-GASCONES APULGAR Optimization metyltetrapole CONF34 gas EM64L-G16RevC.01 129 C1[X(C19H17ClN6O2)] 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 0 379.69529999999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0125,-4.2187,2.295;-.0135,3.2068,-1.0341;-1.1592,-1.5687,-.4693;-1.904,.3802,.6469;1.6374,.2019,-.8888;-.8281,-1.0585,1.7986;-1.8054,.8335,1.9337;1.001,1.2338,-.2676;-1.1645,-.0264,2.6116;-2.2784,2.4162,-.6882;-2.6064,1.0919,-.367;-3.0199,3.065,-1.698;-1.0971,3.127,-.0675;-3.618,.4025,-1.0357;-4.0365,2.3696,-2.3543;-4.3301,1.0455,-2.0367;-2.7101,4.4906,-2.0903;-1.2794,-.8556,.508;.6512,2.0482,-1.2519;2.1898,-.8538,-.13;1.0606,1.5698,-2.519;1.6942,.3813,-2.2394;-.1577,-2.2436,2.2928;2.7241,-.5908,1.1332;2.2003,-2.1525,-.6411;3.2865,-1.6226,1.8763;2.7754,-3.1838,.095;3.313,-2.9112,1.3495;-1.3347,4.1645,.1605;-.7461,2.6496,.8425;-3.8244,-.6263,-.7715;-4.6019,2.8709,-3.1326;-5.1166,.5192,-2.5647;-1.6617,4.602,-2.3744;-2.8982,5.1807,-1.2611;-3.332,4.8058,-2.9295;.9046,2.0334,-3.4779;2.1858,-.3308,-2.8813;.662,-1.9496,2.9448;.2371,-2.7773,1.4303;-.8568,-2.8835,2.8353;2.691,.418,1.5224;1.7237,-2.3651,-1.589;3.7064,-1.4275,2.8547;2.7811,-4.195,-.2907; Optimization metyltetrapole CONF34 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 35 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/metyltetrapole/gas/CONF34/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 R47 R48 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 10 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 13 19 18 7 11 18 8 20 22 9 18 23 9 19 11 12 13 14 15 17 29 30 16 31 16 32 33 34 35 36 21 24 25 22 37 38 39 40 41 26 42 27 43 28 44 28 45 1.7586 1.4543 1.3533 1.2158 1.3678 1.4241 1.3916 1.3623 1.4126 1.3636 1.3562 1.3821 1.4485 1.2687 1.3246 1.4016 1.4108 1.512 1.3948 1.3956 1.5107 1.0885 1.086 1.3866 1.0821 1.3929 1.0847 1.0837 1.0919 1.095 1.091 1.4149 1.3965 1.3957 1.3755 1.0765 1.0774 1.0879 1.0884 1.0921 1.3904 1.0817 1.3914 1.0821 1.3924 1.0825 1.3918 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 11 8 8 20 9 9 18 4 5 6 11 11 12 4 4 10 10 10 15 2 2 2 10 10 29 11 11 16 12 12 16 14 14 15 12 12 12 34 34 35 3 3 4 2 2 8 5 5 24 19 19 22 5 5 21 6 6 6 39 39 40 20 20 26 20 20 27 24 24 28 25 25 28 1 1 26 2 4 4 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 19 11 18 18 20 22 22 18 23 23 9 19 7 12 13 13 10 14 14 15 17 17 10 29 30 29 30 30 16 31 31 16 32 32 15 33 33 34 35 36 35 36 36 4 6 6 8 21 21 24 25 25 22 37 37 21 38 38 39 40 41 40 41 41 26 42 42 27 43 43 28 44 44 28 45 45 26 27 27 115.2154 122.6628 110.846 126.4513 120.2558 111.8059 127.8819 111.5331 122.1977 126.1457 108.326 104.4907 108.7093 118.3953 122.2065 119.2246 121.3286 116.8723 121.7917 119.358 120.8015 119.8323 109.58 104.4517 109.8921 111.3204 112.9464 108.3025 119.2966 119.4256 121.2741 121.3271 119.1282 119.5427 119.8145 119.9527 120.2316 111.1459 111.279 110.8254 107.3132 108.5192 107.6037 130.1987 129.2156 100.5856 122.4406 125.1497 112.4076 119.6534 120.1126 120.234 104.0861 127.6019 128.3116 107.2057 121.4796 131.3063 109.4021 107.3782 110.6437 109.5207 110.0622 109.7867 119.8979 119.2974 120.8044 119.9408 120.0123 119.9935 119.493 120.4159 120.0902 119.426 120.4101 120.1418 119.4886 119.5137 120.99 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 19 19 19 13 13 11 18 7 7 18 18 7 7 11 11 20 22 8 8 22 22 8 8 20 20 18 23 9 9 23 23 9 9 9 18 18 18 4 5 5 12 12 13 13 11 11 13 13 11 11 11 12 12 12 4 4 10 10 10 10 17 17 10 10 10 15 15 15 11 11 31 31 12 12 32 32 2 2 8 8 5 5 25 25 5 5 24 24 19 19 37 37 20 20 42 42 20 20 43 43 24 24 44 44 25 25 45 45 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 13 19 19 7 7 11 11 11 11 18 18 18 18 8 8 20 20 20 20 22 22 22 22 9 9 18 18 18 18 23 23 23 23 23 23 9 19 19 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 10 29 30 8 21 9 9 10 14 10 14 3 6 3 6 19 19 24 25 24 25 21 38 21 38 7 7 3 4 3 4 39 40 41 39 40 41 6 2 21 4 14 4 14 15 17 15 17 2 29 30 2 29 30 16 31 16 31 16 32 16 32 34 35 36 34 35 36 15 33 15 33 14 33 14 33 22 37 22 37 26 42 26 42 27 43 27 43 5 38 5 38 28 44 28 44 28 45 28 45 1 27 1 27 1 26 1 26 -74.515 166.1329 50.1486 -42.8926 137.6812 177.8766 0.0384 56.6806 -124.2941 -125.8314 53.194 179.8819 -0.018 2.1445 -177.7553 178.1391 0.6593 -33.5399 146.4302 143.4952 -36.5347 -0.5731 178.4806 -177.8148 1.2389 0.0313 -176.1573 -179.9083 -0.0071 -3.9025 175.9987 -45.9362 -164.7153 75.4859 138.4553 19.6761 -100.1227 -0.0414 -179.9914 -0.4989 -179.6474 1.3755 5.1807 -173.7964 -0.8758 -179.8352 174.4435 -4.5159 104.5224 -140.443 -18.3489 -70.6108 44.4238 166.5179 -179.6955 -0.388 -0.675 178.6324 -0.2983 -179.7857 178.6713 -0.8161 55.2939 -64.2483 176.0565 -123.6605 116.7972 -2.898 -0.5314 179.8581 -179.8257 0.5638 1.0194 -179.3712 -179.4953 0.1142 179.6456 -0.5702 0.1694 179.9536 -179.0713 1.1298 0.9587 -178.8402 178.3882 -4.2707 -1.642 175.6991 0.2395 -178.6861 -179.5426 1.5317 0.114 179.7722 179.9099 -0.432 1.2403 179.5356 -176.1013 2.194 -179.5018 -0.5114 0.8389 179.8293 178.8226 -0.1676 0.5226 -178.4676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00207 0.00317 0.00470 0.00589 0.00614 0.00945 0.01078 0.01143 0.01311 0.01632 0.01656 0.01716 0.01729 0.01743 0.01831 0.01889 0.02096 0.02138 0.02171 0.02314 0.02400 0.02464 0.02544 0.02611 0.02763 0.02799 0.02851 0.02946 0.03405 0.03911 0.04378 0.05118 0.05543 0.05636 0.05681 0.05773 0.05908 0.06040 0.06084 0.06887 0.09091 0.09870 0.10629 0.11211 0.11280 0.11505 0.11756 0.12047 0.12162 0.12397 0.12460 0.12547 0.13248 0.13784 0.14310 0.14693 0.15491 0.16075 0.16671 0.17695 0.17713 0.17957 0.18556 0.19040 0.19132 0.19153 0.19242 0.19410 0.19728 0.19946 0.21461 0.22620 0.23691 0.24590 0.24671 0.24763 0.25069 0.25493 0.26002 0.26731 0.28142 0.29206 0.30683 0.31005 0.31644 0.32314 0.32926 0.33266 0.33721 0.34207 0.34321 0.34407 0.34767 0.35318 0.35376 0.35570 0.35743 0.35949 0.36093 0.36183 0.36193 0.36318 0.36772 0.37236 0.37403 0.37725 0.38391 0.38437 0.40712 0.41279 0.41515 0.42190 0.43699 0.45051 0.45337 0.45898 0.46502 0.46854 0.47571 0.48197 0.50542 0.51139 0.51899 0.56350 0.58675 0.61129 0.80264 2.67326 Angle between quadratic step and forces= 78.71 degrees. 1 2 0.00052012 0.00000017 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.32324 2.74817 2.55740 2.29749 2.58481 2.69116 2.62972 2.57431 2.66938 2.57692 2.56290 2.61184 2.73731 2.39754 2.50306 2.64860 2.66610 2.85719 2.63587 2.63738 2.85473 2.05698 2.05216 2.62027 2.04487 2.63225 2.04979 2.04790 2.06342 2.06933 2.06171 2.67384 2.63905 2.63753 2.59941 2.03424 2.03595 2.05574 2.05682 2.06369 2.62738 2.04420 2.62940 2.04480 2.63124 2.04554 2.63017 2.04514 2.01089 2.14087 1.93463 2.20699 2.09886 1.95138 2.23196 1.94662 2.13275 2.20166 1.89065 1.82371 1.89734 2.06639 2.13291 2.08086 2.11758 2.03981 2.12567 2.08319 2.10838 2.09147 1.91253 1.82303 1.91798 1.94291 1.97129 1.89024 2.08212 2.08437 2.11663 2.11756 2.07918 2.08641 2.09116 2.09357 2.09844 1.93986 1.94219 1.93427 1.87297 1.89402 1.87804 2.27240 2.25524 1.75555 2.13699 2.18427 1.96188 2.08835 2.09636 2.09848 1.81665 2.22707 2.23946 1.87109 2.12022 2.29173 1.90943 1.87410 1.93110 1.91150 1.92095 1.91614 2.09261 2.08213 2.10843 2.09336 2.09461 2.09428 2.08555 2.10165 2.09597 2.08438 2.10155 2.09687 2.08547 2.08591 2.11167 -1.30053 2.89957 0.87526 -0.74862 2.40299 3.10453 0.00067 0.98926 -2.16934 -2.19617 0.92841 3.13953 -0.00031 0.03743 -3.10241 3.10911 0.01151 -0.58538 2.55569 2.50446 -0.63765 -0.01000 3.11507 -3.10345 0.02162 0.00055 -3.07453 -3.13999 -0.00012 -0.06811 3.07176 -0.80174 -2.87482 1.31748 2.41650 0.34341 -1.74747 -0.00072 -3.14144 -0.00871 -3.13544 0.02401 0.09042 -3.03332 -0.01529 -3.13872 3.04461 -0.07882 1.82426 -2.45119 -0.32025 -1.23239 0.77534 2.90629 -3.13628 -0.00677 -0.01178 3.11772 -0.00521 -3.13785 3.11840 -0.01424 0.96506 -1.12134 3.07277 -2.15828 2.03850 -0.05058 -0.00927 3.13912 -3.13855 0.00984 0.01779 -3.13062 -3.13278 0.00199 3.13541 -0.00995 0.00296 3.14078 -3.12538 0.01972 0.01673 -3.12135 3.11346 -0.07454 -0.02866 3.06653 0.00418 -3.11866 -3.13361 0.02673 0.00199 3.13762 3.14002 -0.00754 0.02165 3.13349 -3.07355 0.03829 -3.13290 -0.00893 0.01464 3.13861 3.12104 -0.00293 0.00912 -3.11485 -0.00001 0.00000 0.00000 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 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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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.2906,.2857,.0576;-2.4185,-1.9646,-1.1738;.1162,1.2575,1.5884;-1.2692,1.5453,-.3081;.7037,-1.7332,.2311;.7934,2.0516,-.515;-1.0519,1.987,-1.5843;-.1827,-1.3928,-.7457;.1758,2.2853,-1.6996;-3.3114,.1783,-.477;-2.5584,1.17,.1663;-4.5846,-.1394,.0413;-2.7625,-.628,-1.6323;-3.0234,1.8201,1.3094;-5.0448,.5237,1.1798;-4.2699,1.489,1.8185;-5.4406,-1.202,-.6071;-.0907,1.5692,.4316;-1.2906,-2.0466,-.4304;2.0274,-1.2414,.1939;-1.142,-2.8262,.741;.1569,-2.5984,1.1322;2.1894,2.3705,-.2962;2.6545,-1.0377,-1.0372;2.7036,-.9605,1.3821;3.9639,-.5722,-1.0793;4.0189,-.5081,1.3423;4.6389,-.3156,.1112;-3.5198,-.7897,-2.3972;-1.8991,-.1641,-2.0999;-2.4007,2.5644,1.7882;-6.0227,.274,1.5771;-4.6407,1.9858,2.7075;-4.9044,-2.1505,-.6783;-5.7297,-.914,-1.6233;-6.3565,-1.3636,-.0367;-1.8818,-3.4492,1.2136;.73,-2.9883,1.957;2.7769,2.0208,-1.1423;2.5045,1.8489,.6057;2.3228,3.4466,-.1666;2.1097,-1.2426,-1.949;2.1919,-1.0531,2.331;4.4593,-.4148,-2.0288;4.5479,-.2808,2.2587; 0.3756874 0.1074868 0.0970472 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= 726 RedAO= T EigKep= 1.13D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 7.52D-07 NBFU= 722 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= 738 738 738 738 738 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1673.75047031297 -1673.75047031305 -0.000000000078 -1673.75047031 2 1.667787694196e+03 -9.568263001454e+03 3.402801646385e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323469647 LenY= 11322900377 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. 13950 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 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 77.10% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.38D-14 1.00D-09 XBig12= 4.29D+02 1.07D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.38D-14 1.00D-09 XBig12= 9.69D+01 1.33D+00. 135 vectors produced by pass 2 Test12= 6.38D-14 1.00D-09 XBig12= 9.81D-01 7.55D-02. 135 vectors produced by pass 3 Test12= 6.38D-14 1.00D-09 XBig12= 5.99D-03 6.46D-03. 135 vectors produced by pass 4 Test12= 6.38D-14 1.00D-09 XBig12= 1.92D-05 3.50D-04. 132 vectors produced by pass 5 Test12= 6.38D-14 1.00D-09 XBig12= 3.32D-08 1.35D-05. 61 vectors produced by pass 6 Test12= 6.38D-14 1.00D-09 XBig12= 5.00D-11 4.49D-07. 3 vectors produced by pass 7 Test12= 6.38D-14 1.00D-09 XBig12= 6.50D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 871 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.624 45.726 216.484 -8.101 2.487 235.202 542.459 87.111 336.637 -8.494 1.720 445.033 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT72701.900S Mon May 9 17:57:30 2022 -101.56359 -19.15689 -19.10342 -14.40758 -14.40674 -14.40531 -14.40114 -14.40059 -14.33462 -10.31512 -10.25594 -10.25174 -10.24240 -10.23765 -10.23453 -10.22213 -10.22172 -10.20488 -10.20413 -10.20355 -10.20074 -10.20063 -10.20018 -10.18982 -10.18924 -10.18605 -10.17684 -10.17477 -9.47817 -7.24275 -7.23301 -7.23268 -1.16307 -1.08725 -1.05460 -1.05074 -0.98749 -0.91717 -0.91284 -0.87823 -0.87327 -0.83068 -0.80413 -0.79655 -0.78765 -0.77994 -0.75893 -0.74237 -0.72291 -0.69571 -0.68488 -0.65343 -0.64958 -0.63732 -0.61853 -0.61089 -0.60349 -0.57720 -0.56624 -0.55189 -0.53309 -0.52517 -0.51099 -0.50403 -0.49966 -0.49679 -0.49246 -0.47570 -0.47020 -0.45913 -0.45689 -0.45496 -0.45040 -0.44908 -0.44198 -0.43475 -0.42888 -0.42760 -0.42180 -0.40931 -0.40180 -0.40080 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2.79708 2.80309 2.80938 2.82011 2.82566 2.82895 2.83634 2.84148 2.85067 2.87289 2.87716 2.88674 2.89058 2.89847 2.90748 2.92073 2.92371 2.93190 2.93628 2.94691 2.95146 2.96887 2.97805 2.98344 2.99657 3.01278 3.02153 3.03657 3.04221 3.07062 3.07215 3.10072 3.10729 3.12576 3.13435 3.16063 3.17155 3.18951 3.19677 3.20638 3.21432 3.23161 3.25139 3.26190 3.30986 3.32563 3.36218 3.36962 3.38176 3.39863 3.40131 3.41371 3.45060 3.46226 3.47893 3.51182 3.52420 3.54653 3.56287 3.59202 3.60278 3.61033 3.65638 3.67798 3.71802 3.74095 3.76526 3.77274 3.79597 3.81503 3.83625 3.84446 3.87003 3.89258 3.91898 3.92706 3.94779 3.97414 3.98062 3.99985 4.02515 4.04653 4.05751 4.07543 4.07994 4.12134 4.13223 4.14457 4.15413 4.17987 4.21531 4.23121 4.26092 4.28177 4.32044 4.38525 4.67250 4.78488 4.82850 4.83129 4.85556 4.99909 5.11347 5.13579 5.17030 5.18126 5.32726 5.36071 5.46477 5.76342 5.83964 5.87157 9.77900 23.60071 23.62443 23.81131 23.88359 23.89250 23.92349 23.93556 23.94395 23.95256 23.96950 23.97585 23.99339 24.03092 24.06206 24.08237 24.08486 24.16169 24.17937 24.18232 25.89174 26.12454 26.68700 35.41847 35.49656 35.52995 35.55909 35.61939 35.66664 49.98467 50.07747 215.77129 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 Cl O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.441754 -0.053213 -0.265330 0.363494 0.298527 0.175794 -0.337644 -0.102147 0.117717 0.633620 -0.076710 0.510146 -0.889379 0.219585 -0.581299 -0.313814 -0.478621 -0.504644 -0.057448 -0.270932 -0.077656 -0.025261 -0.156879 -0.214446 -0.051737 -0.700413 -0.954049 0.675229 0.170614 0.209349 0.128126 0.118928 0.130618 0.176735 0.167595 0.138995 0.125106 0.130115 0.189861 0.206415 0.182340 0.151612 0.140075 0.154875 0.154398 -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 24 25 26 27 28 Cl O O N N N N N N C C C C C C C C C C C C C C C C C C C 0.441754 -0.053213 -0.265330 0.363494 0.298527 0.175794 -0.337644 -0.102147 0.117717 0.633620 -0.076710 0.510146 -0.509416 0.347710 -0.462372 -0.183196 0.004704 -0.504644 -0.057448 -0.270932 0.047450 0.104854 0.421738 -0.062834 0.088338 -0.545538 -0.799651 0.675229 -0.00000 -4.26116765e-01 -2.57122989e-01 6.68056813e-01 3.91623536e+02 4.57257595e+01 2.16483703e+02 -8.10100915e+00 2.48695259e+00 2.35202126e+02 -3.3906 -1.7552 -0.0014 -0.0010 -0.0009 2.4207 17.3695 22.5097 39.7454 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 17.3648 22.5089 39.7453 47.4085 52.9475 67.7801 71.5851 82.5553 101.5314 120.0137 128.8393 144.1800 168.0900 180.0381 187.0159 216.0157 247.0187 262.6146 274.5246 284.8966 286.6429 304.1790 329.2652 358.4031 362.1154 383.4591 406.1988 423.3371 462.7475 483.2022 487.9705 510.1249 518.6045 540.6861 545.7953 581.3967 602.8087 623.1533 643.5750 647.3229 678.3381 688.3507 719.5668 725.3858 727.5881 742.4370 755.2165 766.9660 769.2836 793.9181 818.6737 829.8889 831.9603 848.2656 861.6686 869.4317 915.6416 952.5450 958.4245 966.6510 969.8253 981.1384 993.1663 1014.4053 1030.3538 1035.8951 1045.1983 1063.4712 1067.0940 1079.0574 1089.1549 1104.7411 1111.9440 1139.2903 1151.0260 1159.0661 1177.4985 1203.1463 1207.7666 1220.1077 1249.3296 1273.5399 1281.3607 1288.9606 1291.7377 1319.6438 1338.1263 1339.1645 1374.0557 1387.6877 1407.1222 1414.0662 1417.8126 1423.5733 1450.3092 1451.3395 1462.8991 1481.6793 1489.6606 1491.9122 1495.5714 1502.5459 1510.1514 1515.4145 1528.3486 1533.1358 1570.7726 1618.1472 1624.7238 1636.4218 1640.6734 1791.4478 3025.1398 3050.7036 3084.1017 3102.6189 3113.1469 3130.6580 3160.9716 3162.4273 3164.5387 3182.4795 3193.5560 3194.6914 3204.6827 3208.2670 3212.6545 3255.4749 3273.6791 5.9822 5.2375 6.0078 7.5463 4.0382 4.3244 5.9982 6.6598 5.8103 2.6648 1.8414 3.6044 1.5567 4.0818 2.6124 3.3172 4.3101 7.6277 8.0052 8.9001 3.9798 5.5143 5.7169 6.4085 5.1310 2.9233 5.2705 3.0143 3.6663 3.9937 3.9297 6.9142 4.0751 4.0400 3.3992 4.5765 4.6475 5.3921 5.3498 6.5526 12.1113 5.8743 3.5101 2.5131 5.7287 11.7736 3.1007 2.5677 2.0214 2.8440 4.3199 1.2756 4.9851 1.5459 1.4299 4.1607 1.3886 6.7478 1.3438 3.7864 6.3675 1.3453 1.3378 1.6732 3.6976 2.4024 2.6301 1.5293 1.6856 2.6300 3.6776 2.4578 2.2873 1.3644 1.3895 4.1399 2.6967 1.6772 1.1448 2.1780 1.8452 1.8602 2.9857 3.4233 1.9780 2.4476 2.6777 2.2882 1.8098 2.8721 7.1960 6.7384 1.3205 2.9193 1.5923 3.4684 2.7213 1.6394 1.0963 1.2804 2.8128 2.1796 1.1232 1.5320 1.5649 1.8737 5.0768 7.2949 6.1263 5.6546 6.1972 12.0275 1.0417 1.0390 1.0932 1.0639 1.1018 1.0969 1.1041 1.0882 1.1051 1.0924 1.0894 1.0896 1.0952 1.0953 1.0946 1.0922 1.1059 0.0011 0.0016 0.0056 0.0100 0.0067 0.0117 0.0181 0.0267 0.0353 0.0226 0.0180 0.0441 0.0259 0.0780 0.0538 0.0912 0.1550 0.3099 0.3555 0.4256 0.1927 0.3006 0.3652 0.4850 0.3964 0.2533 0.5124 0.3183 0.4626 0.5494 0.5513 1.0601 0.6457 0.6959 0.5966 0.9114 0.9950 1.2337 1.3055 1.6177 3.2835 1.6399 1.0708 0.7791 1.7868 3.8236 1.0420 0.8899 0.7048 1.0562 1.7059 0.5176 2.0330 0.6554 0.6255 1.8530 0.6859 3.6073 0.7273 2.0845 3.5286 0.7630 0.7775 1.0145 2.3128 1.5189 1.6928 1.0190 1.1309 1.8042 2.5703 1.7673 1.6663 1.0434 1.0846 3.2768 2.2029 1.4305 0.9839 1.9103 1.6969 1.7776 2.8883 3.3510 1.9445 2.5113 2.8249 2.4177 2.0132 3.2586 8.3947 7.9387 1.5640 3.4856 1.9733 4.3045 3.4313 2.1205 1.4334 1.6792 3.7068 2.8992 1.5092 2.0729 2.1537 2.5949 7.3802 11.2539 9.5281 8.9216 9.8286 22.7422 5.6166 5.6971 6.1266 6.0339 6.2917 6.3340 6.4996 6.4124 6.5206 6.5186 6.5461 6.5522 6.6270 6.6421 6.6561 6.8198 6.9832 0.2371 0.6304 0.6856 0.0482 2.0737 1.1897 1.7996 1.5327 2.1329 0.8627 1.8658 1.4032 0.8720 6.0893 1.8474 2.8973 1.6615 3.0352 2.6274 0.8404 4.8673 4.6121 0.8568 0.5835 1.4011 0.8967 4.7676 0.2121 15.7978 8.2764 5.6136 39.2195 1.4776 5.0669 14.7555 2.5855 2.4965 0.0914 5.2293 1.9357 1.5713 2.7464 0.3536 9.8762 6.3305 16.3954 12.6881 13.6826 52.5428 15.6294 3.0535 5.3471 11.6223 46.5953 4.1646 16.6656 0.7884 94.9026 0.3013 3.2769 25.6195 1.0069 0.2201 4.9547 17.2457 22.8851 57.7946 6.0761 25.5331 45.2203 16.3608 52.7894 4.6718 4.9823 2.0213 82.3299 1.8491 2.0020 1.0850 4.9769 18.5458 15.8170 13.4518 6.9279 11.3185 0.3045 2.5052 3.9459 25.6757 53.1201 43.3816 137.0738 20.1837 11.8786 6.7662 22.5738 43.5804 11.2704 15.7374 18.8552 57.1351 115.3035 6.4820 22.7072 78.1447 70.6514 325.1918 1.0595 23.4083 15.2887 9.8085 332.4091 23.8440 34.1786 12.8553 25.6483 11.3879 6.7919 1.5104 9.2717 2.2230 16.3347 2.9453 0.7149 2.4337 0.3482 0.0834 0.0820 0.1145 -0.03 -0.00 0.14 -0.01 0.03 -0.11 0.11 -0.01 -0.10 0.01 0.02 -0.03 -0.04 0.01 -0.04 -0.00 0.03 -0.13 -0.06 0.04 -0.03 -0.01 0.00 -0.07 -0.06 0.05 -0.09 0.02 -0.00 0.03 0.04 -0.02 0.03 0.05 -0.04 0.09 -0.03 0.05 -0.03 0.10 -0.07 0.08 0.11 -0.10 0.14 0.13 -0.11 0.14 0.03 -0.02 0.09 0.05 0.01 -0.09 -0.03 0.02 -0.08 -0.04 0.00 -0.00 -0.07 0.04 -0.06 -0.07 0.04 -0.03 0.02 0.01 -0.20 0.03 -0.08 0.02 -0.10 0.08 0.02 0.03 -0.08 0.06 -0.10 0.08 0.06 -0.03 -0.00 0.08 -0.07 0.08 -0.01 -0.05 0.07 -0.05 0.12 -0.09 0.08 0.14 -0.13 0.19 0.18 -0.16 0.18 0.04 -0.01 0.02 -0.03 0.02 0.12 0.06 -0.05 0.13 -0.09 0.06 -0.07 -0.10 0.05 -0.01 -0.02 -0.09 -0.19 0.02 0.08 -0.16 0.05 0.02 -0.31 0.08 -0.14 0.00 -0.16 0.15 -0.01 0.09 -0.14 0.08 -0.15 0.14 0.07 -0.09 0.12 0.05 -0.05 -0.03 0.04 0.05 0.06 -0.02 0.05 -0.02 -0.03 -0.02 -0.09 -0.02 0.05 -0.02 -0.05 0.05 -0.06 -0.05 -0.05 -0.01 0.04 0.05 -0.06 -0.06 0.03 0.01 0.02 0.05 0.01 -0.01 0.02 0.05 0.04 -0.01 -0.02 0.03 0.07 0.05 -0.02 0.05 0.08 0.03 0.07 0.08 -0.00 -0.01 0.05 0.07 0.05 0.01 -0.03 -0.03 -0.07 -0.00 -0.03 -0.05 0.00 0.02 -0.19 -0.09 0.03 -0.20 -0.09 0.04 0.03 -0.03 -0.07 0.09 0.01 -0.01 -0.14 0.01 -0.08 0.14 0.02 -0.03 -0.09 0.03 -0.07 0.05 0.03 -0.02 -0.01 0.03 0.00 -0.06 0.01 0.09 0.05 -0.05 0.05 0.11 0.04 0.09 0.11 -0.01 -0.03 0.04 0.09 -0.01 0.04 0.06 -0.01 0.09 0.08 0.05 -0.27 -0.14 0.06 -0.27 -0.15 0.01 0.27 -0.15 0.13 -0.14 -0.17 -0.03 0.01 0.20 -0.08 0.17 0.00 0.01 -0.25 0.02 -0.11 0.25 0.03 -0.02 -0.16 0.04 -0.11 0.15 -0.07 -0.02 -0.02 -0.04 0.04 -0.01 0.08 0.09 -0.09 0.03 -0.04 -0.02 0.00 0.09 -0.06 0.08 0.12 -0.12 0.03 -0.01 -0.08 -0.04 0.12 -0.10 0.05 0.03 -0.00 -0.03 0.07 -0.06 0.01 0.01 0.04 -0.05 0.00 -0.01 -0.04 0.10 -0.09 0.04 0.03 0.02 -0.03 0.08 -0.05 0.02 -0.04 0.11 -0.10 0.07 -0.05 0.06 -0.04 -0.01 -0.01 -0.04 -0.02 -0.01 -0.09 0.09 0.06 -0.09 0.08 0.07 0.07 -0.00 0.11 -0.02 -0.11 -0.02 -0.07 0.08 -0.02 -0.04 -0.08 -0.03 -0.08 0.12 -0.04 -0.07 0.05 -0.04 -0.00 0.01 -0.04 0.01 -0.03 -0.04 0.13 -0.14 0.07 0.02 0.05 -0.05 0.10 -0.07 0.04 -0.09 0.09 -0.13 -0.02 0.17 -0.09 -0.05 0.13 -0.11 -0.12 0.16 0.11 -0.12 0.14 0.12 0.14 -0.19 0.24 -0.01 0.20 0.25 0.05 0.03 -0.12 -0.00 -0.20 -0.01 -0.08 0.15 -0.02 -0.03 -0.13 -0.04 -0.10 0.21 -0.05 0.04 -0.15 -0.02 0.00 -0.01 -0.07 -0.05 0.30 0.09 0.02 -0.03 -0.02 -0.06 0.13 0.04 0.01 0.01 0.01 0.07 -0.21 -0.07 -0.04 0.08 0.00 0.06 -0.18 -0.05 0.01 -0.03 -0.03 0.03 -0.05 -0.02 0.02 -0.05 -0.00 -0.03 -0.01 -0.06 0.06 -0.11 0.03 0.06 -0.11 0.04 0.08 -0.14 0.06 0.01 -0.03 -0.02 -0.01 0.12 0.04 -0.02 0.03 -0.03 -0.06 0.12 0.03 -0.03 0.05 -0.02 -0.05 0.11 0.02 -0.01 0.11 0.05 -0.10 0.20 0.02 0.00 -0.00 0.02 -0.08 0.14 0.00 0.03 -0.07 0.01 -0.01 -0.01 -0.00 -0.06 -0.02 -0.03 -0.05 -0.00 -0.09 0.07 -0.13 0.05 0.07 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/metyltetrapole/gas/ #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 metyltetrapole CONF34 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 35 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 754 A 726 A 726 1161 754 103 103 2823.9812583452 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 -0.0580677851 0.000000 9.078998 0.000000 6.435132 4.943304 0.000000 7.672686 3.793336 2.366145 0.000000 5.942998 3.431548 3.336458 3.864128 0.000000 5.802139 5.184588 2.348015 2.133878 3.858659 0.000000 7.713780 4.201299 3.458655 1.367821 4.496420 2.133751 0.000000 6.735416 2.347141 3.544193 3.162906 1.362264 3.587408 3.589086 0.000000 6.669060 5.006870 3.445358 2.138197 4.489426 1.356229 1.268724 3.816659 0.000000 9.617504 2.423773 4.144801 2.463352 4.502977 4.512280 3.098862 3.511336 4.253872 0.000000 8.893752 3.411895 3.030436 1.424103 4.367431 3.532168 2.449809 3.611597 3.493076 1.401579 0.000000 10.883478 3.082102 5.142202 3.735283 5.526487 5.833779 4.432157 4.643992 5.618874 1.410840 2.415701 0.000000 9.254662 1.454271 4.713241 2.950694 4.087571 4.590549 3.125167 2.833062 4.138352 1.511962 2.551340 2.521792 0.000000 9.522210 4.566846 3.201806 2.401952 5.261224 4.236794 3.505458 4.755610 4.416531 2.443338 1.394842 2.808056 3.835992 0.000000 11.393316 4.316088 5.228917 4.184856 6.248164 6.268316 5.071943 5.569632 6.216855 2.422596 2.761712 1.395641 3.800415 2.404877 0.000000 10.773741 4.930432 4.398254 3.678381 6.135129 5.603526 4.709884 5.620095 5.725054 2.811830 2.400207 2.430956 4.319985 1.386585 1.392927 0.000000 11.843785 3.167915 6.461187 5.003754 6.223912 7.032572 5.512262 5.263173 6.700687 2.540726 3.811994 1.510658 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2.413015 5.689476 4.396405 3.783879 2.793595 1.391418 2.423140 0.000000 1.758585 7.360482 5.011131 6.208343 4.184422 4.558833 6.368794 5.014175 5.473796 7.987327 7.349223 9.225384 7.610348 8.044120 9.778566 9.248696 10.143805 5.101361 6.200698 2.771958 6.333906 5.132405 3.657993 2.403749 2.403358 1.392394 1.391824 0.000000 10.169889 2.022343 5.770344 3.857735 5.063246 5.497276 3.802853 3.771945 4.858054 2.160472 3.366974 2.739149 1.088509 4.560356 4.104369 4.850582 2.657814 5.032467 3.227596 6.139192 4.432795 5.407990 6.855377 6.327158 7.283124 7.601976 8.419946 8.548744 0.000000 8.481013 2.090193 4.436839 2.555243 3.830133 3.830260 2.368736 2.507839 3.235040 2.178441 2.711114 3.434676 1.085958 4.101773 4.596188 4.869066 3.980929 3.561319 2.588627 4.673249 3.966147 4.538600 5.137413 4.756802 5.826082 5.965102 6.854867 6.903364 1.762549 0.000000 9.150172 5.411551 2.842965 2.591002 5.525489 3.971127 3.677771 5.196047 4.345189 3.413792 2.144666 3.889933 4.692712 1.082099 3.394966 2.156709 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4.097250 2.822501 4.315377 3.399821 1.082062 3.873175 2.147605 3.385110 7.419535 6.095826 5.871334 8.355247 7.487364 7.785763 8.854786 8.875692 4.856487 2.454003 4.674937 3.390540 5.147983 4.285004 0.000000 2.863149 7.101851 5.894334 6.294262 4.577063 4.670460 6.028215 4.914314 5.074159 7.946302 7.521845 9.281815 7.235776 8.492909 10.074908 9.727575 10.032339 5.540039 6.186999 3.396735 6.697824 5.768045 3.989033 2.151432 3.874834 1.082455 3.401091 2.149833 7.996367 6.363676 8.396670 11.106303 10.535862 9.618482 10.209223 11.038527 7.741442 6.034661 3.090098 3.985769 4.789890 2.492353 4.955435 0.000000 2.863998 7.946595 4.738781 6.615245 4.582433 5.218157 7.160260 5.713287 6.431785 8.334549 7.548720 9.398908 8.288693 7.914571 9.686714 9.004474 10.432238 5.317665 6.666200 3.396940 6.415472 5.091318 4.372525 3.875662 2.152154 3.401217 1.082240 2.149689 9.328723 7.782959 7.523275 10.607146 9.474668 10.073160 11.004532 11.195887 7.243815 4.690235 4.472229 3.382823 4.972561 4.957272 2.480418 4.290512 0.000000 C19H17ClN6O2 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 0 379.69529999999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.2906,.2857,.0576;-2.4185,-1.9646,-1.1738;.1162,1.2575,1.5884;-1.2692,1.5453,-.3081;.7037,-1.7332,.2311;.7934,2.0516,-.515;-1.0519,1.987,-1.5843;-.1827,-1.3928,-.7457;.1758,2.2853,-1.6996;-3.3114,.1783,-.477;-2.5584,1.17,.1663;-4.5846,-.1394,.0413;-2.7625,-.628,-1.6323;-3.0234,1.8201,1.3094;-5.0448,.5237,1.1798;-4.2699,1.489,1.8185;-5.4406,-1.202,-.6071;-.0907,1.5692,.4316;-1.2906,-2.0466,-.4304;2.0274,-1.2414,.1939;-1.142,-2.8262,.741;.1569,-2.5984,1.1322;2.1894,2.3705,-.2962;2.6545,-1.0377,-1.0372;2.7036,-.9605,1.3821;3.9639,-.5722,-1.0793;4.0189,-.5081,1.3423;4.6389,-.3156,.1112;-3.5198,-.7897,-2.3972;-1.8991,-.1641,-2.0999;-2.4007,2.5644,1.7882;-6.0227,.274,1.5771;-4.6407,1.9858,2.7075;-4.9044,-2.1505,-.6783;-5.7297,-.914,-1.6233;-6.3565,-1.3636,-.0367;-1.8818,-3.4492,1.2136;.73,-2.9883,1.957;2.7769,2.0208,-1.1423;2.5045,1.8489,.6057;2.3228,3.4466,-.1666;2.1097,-1.2426,-1.949;2.1919,-1.0531,2.331;4.4593,-.4148,-2.0288;4.5479,-.2808,2.2587; 0.3756874 0.1074868 0.0970472 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= 726 RedAO= T EigKep= 1.13D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 7.52D-07 NBFU= 722 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= 738 738 738 738 738 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1673.75047031299 -1673.75047031314 -0.000000000156 -1673.75047031 2 1.667787694247e+03 -9.568263002333e+03 3.402801647213e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323469647 LenY= 11322900377 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. PT751.900S Mon May 9 17:59:05 2022 -101.56359 -19.15689 -19.10342 -14.40758 -14.40674 -14.40531 -14.40114 -14.40059 -14.33462 -10.31512 -10.25594 -10.25174 -10.24240 -10.23765 -10.23453 -10.22213 -10.22172 -10.20488 -10.20413 -10.20355 -10.20074 -10.20063 -10.20018 -10.18982 -10.18924 -10.18605 -10.17684 -10.17477 -9.47817 -7.24275 -7.23301 -7.23268 -1.16307 -1.08725 -1.05460 -1.05074 -0.98749 -0.91717 -0.91284 -0.87823 -0.87327 -0.83068 -0.80413 -0.79655 -0.78765 -0.77994 -0.75893 -0.74237 -0.72291 -0.69571 -0.68488 -0.65343 -0.64958 -0.63732 -0.61853 -0.61089 -0.60349 -0.57720 -0.56624 -0.55189 -0.53309 -0.52517 -0.51099 -0.50403 -0.49966 -0.49679 -0.49246 -0.47570 -0.47020 -0.45913 -0.45689 -0.45496 -0.45040 -0.44908 -0.44198 -0.43475 -0.42888 -0.42760 -0.42180 -0.40931 -0.40180 -0.40080 -0.39378 -0.38802 -0.38478 -0.37893 -0.37689 -0.37272 -0.35776 -0.35242 -0.34413 -0.33856 -0.32764 -0.32521 -0.30906 -0.28699 -0.28156 -0.27755 -0.27245 -0.26584 -0.26045 -0.24744 -0.23050 -0.04882 -0.04423 -0.04166 -0.03481 -0.02157 -0.00562 0.00130 0.00233 0.00503 0.01035 0.01254 0.01956 0.02162 0.02583 0.03309 0.03647 0.03759 0.04040 0.04244 0.04477 0.05050 0.05431 0.05899 0.06018 0.06459 0.06591 0.06887 0.07258 0.07709 0.07943 0.08175 0.08629 0.08864 0.09189 0.09704 0.09792 0.10013 0.10619 0.10874 0.11085 0.11242 0.11380 0.11963 0.12096 0.12421 0.12771 0.12996 0.13137 0.13402 0.13903 0.14139 0.14579 0.14712 0.14876 0.15024 0.15232 0.15507 0.15927 0.16445 0.16597 0.16873 0.16977 0.17124 0.17552 0.17953 0.17999 0.18117 0.18238 0.18442 0.18801 0.18894 0.19107 0.19519 0.19696 0.19976 0.20233 0.20501 0.20601 0.20816 0.21098 0.21447 0.21495 0.21602 0.21672 0.22194 0.22516 0.22673 0.23015 0.23278 0.23418 0.23622 0.23852 0.23964 0.24111 0.24315 0.24711 0.25000 0.25324 0.25497 0.25878 0.25953 0.26312 0.26420 0.26739 0.27206 0.27427 0.27813 0.27876 0.28194 0.28523 0.28560 0.28815 0.29136 0.29621 0.29786 0.29857 0.30422 0.30611 0.30799 0.31514 0.31697 0.31967 0.32277 0.32369 0.32744 0.33087 0.33693 0.33999 0.34320 0.34590 0.34815 0.35210 0.35609 0.35829 0.36590 0.36949 0.37530 0.37652 0.37781 0.38213 0.38545 0.39234 0.39443 0.39823 0.40652 0.41381 0.41774 0.42280 0.42677 0.43242 0.43516 0.43768 0.44294 0.44812 0.45698 0.46018 0.46330 0.46650 0.47348 0.47958 0.48280 0.48641 0.49082 0.49933 0.50494 0.50681 0.51325 0.51685 0.52064 0.52708 0.53020 0.53600 0.53975 0.55150 0.55674 0.56254 0.56598 0.56991 0.57914 0.58874 0.59095 0.59453 0.59817 0.60146 0.60361 0.60947 0.61529 0.62358 0.63045 0.63280 0.64077 0.64384 0.65056 0.65446 0.66094 0.66474 0.66775 0.67170 0.67828 0.68184 0.68301 0.68770 0.69421 0.69689 0.70378 0.70538 0.71232 0.71686 0.72144 0.72267 0.72675 0.72969 0.73481 0.73896 0.74660 0.75033 0.75505 0.75887 0.76777 0.77076 0.77621 0.78496 0.78858 0.79105 0.79836 0.80092 0.80667 0.82538 0.82592 0.83451 0.83772 0.84136 0.84589 0.84812 0.85124 0.85743 0.86328 0.86370 0.87074 0.87585 0.88169 0.88421 0.88777 0.89329 0.90487 0.91191 0.91247 0.92042 0.92417 0.92900 0.93401 0.93615 0.93985 0.95169 0.95552 0.96234 0.96530 0.97849 0.98052 0.98619 0.99132 0.99763 1.01069 1.01219 1.01828 1.02064 1.03199 1.03368 1.03487 1.03950 1.04940 1.05606 1.05856 1.06838 1.07666 1.08375 1.08880 1.09325 1.10434 1.10970 1.11825 1.12550 1.13142 1.13410 1.13875 1.14909 1.15257 1.17047 1.17959 1.19335 1.19930 1.21020 1.23914 1.24084 1.25299 1.27142 1.27875 1.28499 1.29674 1.30446 1.30878 1.31437 1.32394 1.33721 1.34000 1.35489 1.35810 1.36160 1.36962 1.38510 1.38986 1.41144 1.41520 1.41824 1.43440 1.45348 1.45751 1.46813 1.47903 1.48087 1.48728 1.49262 1.50189 1.50413 1.50949 1.51727 1.52577 1.53350 1.54180 1.54753 1.55021 1.55940 1.56946 1.57337 1.57969 1.58508 1.58790 1.59581 1.60197 1.60577 1.60936 1.61471 1.62817 1.63104 1.63927 1.64720 1.66147 1.66907 1.67478 1.68129 1.68621 1.69086 1.69710 1.70216 1.71292 1.72048 1.72930 1.74262 1.74451 1.75488 1.75843 1.77138 1.77481 1.78128 1.78350 1.80112 1.80742 1.81728 1.82079 1.82801 1.84325 1.85194 1.85787 1.86734 1.87978 1.88724 1.89591 1.90705 1.91186 1.91896 1.92196 1.92399 1.93190 1.93561 1.94109 1.94717 1.95579 1.95755 1.96920 1.97420 1.97643 1.98256 1.98662 1.99668 1.99743 2.01647 2.02877 2.04015 2.04567 2.05700 2.05990 2.07144 2.07717 2.08394 2.09455 2.11446 2.11805 2.13071 2.14685 2.15446 2.16380 2.18034 2.18860 2.19180 2.20814 2.22914 2.23842 2.25207 2.26409 2.26798 2.28685 2.30241 2.30981 2.31347 2.31965 2.35039 2.35941 2.37179 2.38193 2.39890 2.40195 2.41056 2.41973 2.43033 2.44208 2.45584 2.45931 2.46550 2.47029 2.48459 2.49443 2.49855 2.53336 2.54216 2.55115 2.56161 2.56801 2.56948 2.57263 2.58086 2.58987 2.60690 2.61060 2.61724 2.62496 2.63338 2.64240 2.67000 2.68038 2.69298 2.69867 2.70187 2.71087 2.71899 2.72513 2.72563 2.73972 2.74845 2.75225 2.75764 2.76152 2.76412 2.77275 2.78218 2.78941 2.79708 2.80309 2.80938 2.82011 2.82566 2.82895 2.83634 2.84148 2.85067 2.87289 2.87716 2.88674 2.89058 2.89847 2.90748 2.92073 2.92371 2.93190 2.93628 2.94691 2.95146 2.96887 2.97805 2.98344 2.99657 3.01278 3.02153 3.03657 3.04221 3.07062 3.07215 3.10072 3.10729 3.12576 3.13435 3.16063 3.17155 3.18951 3.19677 3.20638 3.21432 3.23161 3.25139 3.26190 3.30986 3.32563 3.36218 3.36962 3.38176 3.39863 3.40131 3.41371 3.45060 3.46226 3.47893 3.51182 3.52420 3.54653 3.56287 3.59202 3.60278 3.61033 3.65638 3.67798 3.71802 3.74095 3.76526 3.77274 3.79597 3.81503 3.83625 3.84446 3.87003 3.89258 3.91898 3.92706 3.94779 3.97414 3.98062 3.99985 4.02515 4.04653 4.05751 4.07543 4.07994 4.12134 4.13223 4.14457 4.15413 4.17987 4.21531 4.23121 4.26092 4.28177 4.32044 4.38525 4.67250 4.78488 4.82850 4.83129 4.85556 4.99909 5.11347 5.13579 5.17030 5.18126 5.32726 5.36071 5.46477 5.76342 5.83964 5.87157 9.77900 23.60071 23.62443 23.81131 23.88359 23.89250 23.92349 23.93556 23.94395 23.95256 23.96950 23.97585 23.99339 24.03092 24.06206 24.08237 24.08486 24.16169 24.17937 24.18232 25.89174 26.12454 26.68700 35.41847 35.49656 35.52995 35.55909 35.61939 35.66664 49.98467 50.07747 215.77129 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 Cl O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.441754 -0.053213 -0.265330 0.363494 0.298527 0.175794 -0.337644 -0.102147 0.117717 0.633620 -0.076710 0.510146 -0.889379 0.219585 -0.581299 -0.313814 -0.478621 -0.504644 -0.057448 -0.270932 -0.077656 -0.025261 -0.156879 -0.214446 -0.051737 -0.700413 -0.954049 0.675229 0.170614 0.209349 0.128126 0.118928 0.130618 0.176735 0.167595 0.138995 0.125106 0.130115 0.189861 0.206415 0.182340 0.151612 0.140075 0.154875 0.154398 -0.00000 -1.0831 -0.6535 1.6980 2.1174 -159.1602 -168.6670 -168.8085 2.8538 -3.0874 -0.0665 6.3850 -3.1218 -3.2632 2.8538 -3.0874 -0.0665 -135.2154 17.4650 5.1221 15.4955 1.8127 13.4651 12.4573 -19.8089 35.3122 -13.0683 -11179.8640 -2567.5907 -1293.1083 174.8624 -87.2756 91.9371 0.1016 21.1373 34.9198 -2326.5428 -1917.8022 -664.2802 45.6667 -46.4697 -29.0337 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2022-05-09T00:00:00.000 0 Wavefunction metyltetrapole CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1673.7504703 RMSD=4.777e-10 Dipole=-0.2440361,-0.0223664,-0.7961995 Quadrupole=-0.5079184,-0.0210812,0.5289997,-2.1497456,3.224632,-3.3746837 PG=C01 [X(C19H17Cl1N6O2)] 0 4.0124971224 -4.2186613382 2.2949998777 0 -0.0134773174 3.2067574058 -1.0340972239 0 -1.1592390075 -1.5686510305 -0.4693295121 0 -1.9039758317 0.3801823544 0.6469405774 0 1.6373823305 0.2019154822 -0.8887959574 0 -0.8281345496 -1.0584957366 1.798551747 0 -1.8053621727 0.8335030907 1.9336847827 0 1.0009969033 1.2338455116 -0.2675902605 0 -1.1644653904 -0.0263806201 2.6115572438 0 -2.2784314631 2.4161795656 -0.688201306 0 -2.6064419392 1.0919254908 -0.3669787503 0 -3.0198737851 3.0649786667 -1.6980490942 0 -1.0971213405 3.1270207794 -0.0675243622 0 -3.6179643405 0.4025185488 -1.0356517252 0 -4.0365037716 2.3695842658 -2.354329321 0 -4.3300696077 1.0455103851 -2.0366940933 0 -2.7101414133 4.4905702046 -2.0902771385 0 -1.2794366724 -0.8556067242 0.5080370263 0 0.6512111387 2.0482193102 -1.2519221518 0 2.1897778393 -0.8537777076 -0.1300201524 0 1.0605623864 1.5697598044 -2.519025272 0 1.6942486141 0.3813263771 -2.2393916228 0 -0.1576742921 -2.2435690999 2.2928230846 0 2.7240817281 -0.5907958647 1.1331654239 0 2.2002975679 -2.1525338651 -0.6410586437 0 3.286506792 -1.6225743811 1.8762582296 0 2.7754378808 -3.1838034844 0.0949716039 0 3.3129681985 -2.9112273665 1.349538706 0 -1.3346802327 4.1645388935 0.1604526443 0 -0.746126133 2.6496299243 0.8425332504 0 -3.8244180281 -0.6263455247 -0.7715420016 0 -4.6018644851 2.870889813 -3.1325547251 0 -5.1166177305 0.5192248695 -2.5646840607 0 -1.6617449047 4.6020266429 -2.3743958636 0 -2.8982090431 5.1806751184 -1.261119768 0 -3.3319898983 4.8058121735 -2.9294608792 0 0.9046411555 2.033408175 -3.4779354123 0 2.1857914984 -0.3307505046 -2.8813242175 0 0.6620124762 -1.9496040074 2.94483442 0 0.2371346442 -2.7772973618 1.4303120364 0 -0.8568468695 -2.8834833293 2.8352751223 0 2.6909879732 0.4179625243 1.5223704439 0 1.7236710149 -2.365050538 -1.5889629754 0 3.7063496986 -1.4274943622 2.8547188099 0 2.7811245555 -4.1949903024 -0.2906615879 Gaussian 16 9-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H17ClN6O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 379.69529999999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0125,-4.2187,2.295;-.0135,3.2068,-1.0341;-1.1592,-1.5687,-.4693;-1.904,.3802,.6469;1.6374,.2019,-.8888;-.8281,-1.0585,1.7986;-1.8054,.8335,1.9337;1.001,1.2338,-.2676;-1.1645,-.0264,2.6116;-2.2784,2.4162,-.6882;-2.6064,1.0919,-.367;-3.0199,3.065,-1.698;-1.0971,3.127,-.0675;-3.618,.4025,-1.0357;-4.0365,2.3696,-2.3543;-4.3301,1.0455,-2.0367;-2.7101,4.4906,-2.0903;-1.2794,-.8556,.508;.6512,2.0482,-1.2519;2.1898,-.8538,-.13;1.0606,1.5698,-2.519;1.6942,.3813,-2.2394;-.1577,-2.2436,2.2928;2.7241,-.5908,1.1332;2.2003,-2.1525,-.6411;3.2865,-1.6226,1.8763;2.7754,-3.1838,.095;3.313,-2.9112,1.3495;-1.3347,4.1645,.1605;-.7461,2.6496,.8425;-3.8244,-.6263,-.7715;-4.6019,2.8709,-3.1326;-5.1166,.5192,-2.5647;-1.6617,4.602,-2.3744;-2.8982,5.1807,-1.2611;-3.332,4.8058,-2.9295;.9046,2.0334,-3.4779;2.1858,-.3308,-2.8813;.662,-1.9496,2.9448;.2371,-2.7773,1.4303;-.8568,-2.8835,2.8353;2.691,.418,1.5224;1.7237,-2.3651,-1.589;3.7064,-1.4275,2.8547;2.7811,-4.195,-.2907; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/metyltetrapole/gas/ #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 metyltetrapole CONF34 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 35 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 754 A 726 A 726 1161 754 103 103 2823.9812583452 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 -0.0580677851 0.000000 9.078998 0.000000 6.435132 4.943304 0.000000 7.672686 3.793336 2.366145 0.000000 5.942998 3.431548 3.336458 3.864128 0.000000 5.802139 5.184588 2.348015 2.133878 3.858659 0.000000 7.713780 4.201299 3.458655 1.367821 4.496420 2.133751 0.000000 6.735416 2.347141 3.544193 3.162906 1.362264 3.587408 3.589086 0.000000 6.669060 5.006870 3.445358 2.138197 4.489426 1.356229 1.268724 3.816659 0.000000 9.617504 2.423773 4.144801 2.463352 4.502977 4.512280 3.098862 3.511336 4.253872 0.000000 8.893752 3.411895 3.030436 1.424103 4.367431 3.532168 2.449809 3.611597 3.493076 1.401579 0.000000 10.883478 3.082102 5.142202 3.735283 5.526487 5.833779 4.432157 4.643992 5.618874 1.410840 2.415701 0.000000 9.254662 1.454271 4.713241 2.950694 4.087571 4.590549 3.125167 2.833062 4.138352 1.511962 2.551340 2.521792 0.000000 9.522210 4.566846 3.201806 2.401952 5.261224 4.236794 3.505458 4.755610 4.416531 2.443338 1.394842 2.808056 3.835992 0.000000 11.393316 4.316088 5.228917 4.184856 6.248164 6.268316 5.071943 5.569632 6.216855 2.422596 2.761712 1.395641 3.800415 2.404877 0.000000 10.773741 4.930432 4.398254 3.678381 6.135129 5.603526 4.709884 5.620095 5.725054 2.811830 2.400207 2.430956 4.319985 1.386585 1.392927 0.000000 11.843785 3.167915 6.461187 5.003754 6.223912 7.032572 5.512262 5.263173 6.700687 2.540726 3.811994 1.510658 2.924488 4.318396 2.515461 3.807292 0.000000 6.519811 4.525885 1.215782 1.391588 3.402547 1.382124 2.272039 3.188697 2.263986 3.624026 2.513857 4.823580 4.028130 3.071574 5.118244 4.404119 6.113899 0.000000 7.946867 1.353318 4.119700 3.594024 2.124437 4.598427 4.202187 1.324562 4.746274 3.005991 3.508550 3.835322 2.371345 4.580498 4.826308 5.141444 4.238704 3.906029 0.000000 4.530504 4.707402 3.441234 4.345704 1.412576 3.587352 4.802805 2.406303 4.410417 5.564987 5.181277 6.704911 5.162787 6.010684 7.355555 7.053447 7.510917 3.527403 3.470942 0.000000 8.086691 2.457302 4.356420 4.497435 2.204851 5.395959 5.346235 2.277135 5.815607 3.900926 4.278615 4.422628 3.618082 5.044944 5.162066 5.437499 4.788858 4.530023 1.414935 3.585527 0.000000 6.862570 3.514559 3.883030 4.612823 1.363646 4.973981 5.465007 2.257296 5.645368 4.725358 4.744135 5.451421 4.477454 5.446930 6.066952 6.064209 6.025510 4.233341 2.200353 2.494089 1.375546 0.000000 4.614252 6.387116 3.014653 3.555639 4.396058 1.448523 3.508879 4.471090 2.455839 5.924304 4.918997 7.231869 5.941131 5.482165 7.610685 6.853586 8.430616 2.523936 5.624852 3.648592 6.259350 5.555238 0.000000 4.021353 5.158747 4.313278 4.753749 2.428505 3.644135 4.815114 2.874101 4.198215 6.114280 5.787613 7.373838 5.464925 6.775839 8.162842 7.904844 8.108122 4.060674 4.117018 1.396524 4.557828 3.657830 3.518662 0.000000 4.021615 5.811823 3.414220 4.991859 2.433450 4.039804 5.620590 3.611837 5.140201 6.397998 5.805720 7.455860 6.251049 6.366802 7.891929 7.404119 8.387102 3.887286 4.518755 1.395722 4.322178 3.038289 3.765100 2.421001 0.000000 2.728016 6.533185 5.026862 5.697663 3.700527 4.153853 5.653560 4.240139 4.785358 7.338700 6.864945 8.632454 6.749307 7.762212 9.352095 8.968952 9.437358 4.827847 5.495910 2.412264 5.870634 4.846594 3.524421 1.390351 2.792417 0.000000 2.727888 7.063435 4.290552 5.907925 3.704870 4.517173 6.364224 4.774486 5.641397 7.583849 6.889114 8.709066 7.406053 7.417251 9.123691 8.539282 9.683125 4.693946 5.805215 2.413015 5.689476 4.396405 3.783879 2.793595 1.391418 2.423140 0.000000 1.758585 7.360482 5.011131 6.208343 4.184422 4.558833 6.368794 5.014175 5.473796 7.987327 7.349223 9.225384 7.610348 8.044120 9.778566 9.248696 10.143805 5.101361 6.200698 2.771958 6.333906 5.132405 3.657993 2.403749 2.403358 1.392394 1.391824 0.000000 10.169889 2.022343 5.770344 3.857735 5.063246 5.497276 3.802853 3.771945 4.858054 2.160472 3.366974 2.739149 1.088509 4.560356 4.104369 4.850582 2.657814 5.032467 3.227596 6.139192 4.432795 5.407990 6.855377 6.327158 7.283124 7.601976 8.419946 8.548744 0.000000 8.481013 2.090193 4.436839 2.555243 3.830133 3.830260 2.368736 2.507839 3.235040 2.178441 2.711114 3.434676 1.085958 4.101773 4.596188 4.869066 3.980929 3.561319 2.588627 4.673249 3.966147 4.538600 5.137413 4.756802 5.826082 5.965102 6.854867 6.903364 1.762549 0.000000 9.150172 5.411551 2.842965 2.591002 5.525489 3.971127 3.677771 5.196047 4.345189 3.413792 2.144666 3.889933 4.692712 1.082099 3.394966 2.156709 5.400324 2.857764 5.235964 6.052589 5.633792 5.798764 5.044874 6.819972 6.216388 7.653011 7.130886 7.788578 5.479049 4.776310 0.000000 12.406745 5.056642 6.217231 5.269422 7.147453 7.348260 6.134994 6.502307 7.294156 3.402935 3.846406 2.144335 4.662965 3.384955 1.084700 2.146344 2.699689 6.178933 5.639891 8.307513 5.842297 6.829107 8.680048 9.156917 8.815427 10.368502 10.074762 10.778062 4.815799 5.542292 4.290625 0.000000 11.375624 5.967208 4.940707 4.544770 6.966046 6.318079 5.594507 6.573624 6.535340 3.895501 3.385096 3.410023 5.403032 2.144183 2.152841 1.083701 4.667738 5.104482 6.109748 7.822796 6.266040 6.820024 7.471247 8.739726 8.023458 9.742781 9.114315 9.906920 5.917579 5.937083 2.489472 2.473414 0.000000 11.480628 2.541646 6.477581 5.197222 5.696686 7.081660 5.725553 4.782621 6.821229 2.828689 4.152467 2.159740 2.795729 4.822333 3.259399 4.459014 1.091916 6.183877 3.623761 7.045371 4.077563 5.393999 8.420650 7.648782 7.971444 9.016591 9.295457 9.750100 2.593034 3.872834 5.880661 3.495131 5.351787 0.000000 12.196367 3.502794 7.014581 5.260601 6.745240 7.250797 5.504452 5.636344 6.716913 2.890466 4.195532 2.163765 2.980953 4.837320 3.223826 4.444247 1.095042 6.495155 4.733999 7.973808 5.503899 6.714271 8.675278 8.405512 8.952944 9.714837 10.197733 10.529632 2.344786 3.932303 5.900766 3.426342 5.324447 1.761551 0.000000 12.754513 4.142693 7.169859 5.866521 7.074944 7.938104 6.462199 6.214441 7.664929 3.441449 4.570086 2.155062 4.000457 4.801801 2.600447 3.991624 1.091010 6.934049 5.126826 8.387952 5.471289 6.731667 9.329647 9.072173 9.179410 10.403057 10.501515 11.046176 3.734708 5.056061 5.865785 2.323307 4.657552 1.771819 1.764100 0.000000 9.059466 2.862173 5.127001 5.257004 3.254984 6.356390 6.170051 3.309819 6.753211 4.249833 4.784574 4.431021 4.102919 5.392449 5.078427 5.518633 4.585836 5.385590 2.240442 4.603907 1.076471 2.210621 7.261040 5.608838 5.220029 6.907017 6.594304 7.318058 4.774322 4.665963 6.063238 5.580526 6.275535 3.794989 5.411213 5.092749 0.000000 6.726592 4.556643 4.305734 5.447961 2.134164 5.613787 6.361533 3.268532 6.441165 5.681963 5.595663 6.326932 5.536350 6.134148 6.803418 6.712968 6.916722 4.875556 3.266403 2.800580 2.238156 1.077379 5.993539 4.058757 2.887541 5.051235 4.164845 5.082282 6.469448 5.598743 6.376612 7.509054 7.358526 6.276369 7.671241 7.538734 2.754367 0.000000 4.098372 6.547996 3.888264 4.158427 4.503011 2.080523 3.854354 4.535299 2.673178 6.395719 5.558939 7.762647 6.159625 6.300393 8.295335 7.662064 8.843055 3.302126 5.796160 3.604113 6.511415 5.777105 1.087851 3.062782 3.907190 2.852503 3.756532 3.239947 7.008731 5.249331 5.974155 9.374445 8.357181 8.753166 9.011443 9.802808 7.561430 6.235921 0.000000 4.132624 6.476498 2.649401 3.894574 4.026744 2.055402 4.178882 4.422174 3.305657 6.147225 5.127092 7.384236 6.235762 5.572611 7.686214 6.891542 8.596679 2.616004 5.536375 3.153947 5.930616 5.056363 1.088423 3.324754 2.921458 3.291037 2.896785 3.079807 7.229954 5.546515 5.096172 8.725691 7.449142 8.516805 8.966800 9.447212 6.905023 5.326637 1.777463 0.000000 5.077904 7.264595 3.569403 4.066547 5.441468 2.099095 3.940626 5.480124 2.882311 6.520906 5.396238 7.785494 6.679082 5.779762 8.039710 7.157957 9.059384 3.115590 6.580358 4.711115 7.223321 6.551283 1.092056 4.580027 4.686717 4.435875 4.559929 4.426685 7.553649 5.882059 5.187512 9.096865 7.673567 9.155402 9.272446 9.923899 8.193613 6.960862 1.786356 1.783814 0.000000 4.882788 4.650488 4.768412 4.677766 2.640168 3.826281 4.534205 2.593394 4.030917 5.794362 5.664506 7.070484 4.921030 6.807833 8.006046 7.896582 7.668739 4.291285 3.809872 2.144511 4.507527 3.891746 3.973943 1.081744 3.395387 2.154918 3.875218 3.391200 5.665480 4.154067 6.985924 8.992824 8.813227 7.185921 7.853049 8.680339 5.550113 4.495367 3.427173 4.029833 5.020995 0.000000 4.874399 5.862645 3.193588 5.069062 2.662141 4.437798 5.924008 3.901325 5.608483 6.299870 5.673959 7.210987 6.358812 6.041412 7.495476 6.962770 8.179825 3.961627 4.554198 2.151677 4.097250 2.822501 4.315377 3.399821 1.082062 3.873175 2.147605 3.385110 7.419535 6.095826 5.871334 8.355247 7.487364 7.785763 8.854786 8.875692 4.856487 2.454003 4.674937 3.390540 5.147983 4.285004 0.000000 2.863149 7.101851 5.894334 6.294262 4.577063 4.670460 6.028215 4.914314 5.074159 7.946302 7.521845 9.281815 7.235776 8.492909 10.074908 9.727575 10.032339 5.540039 6.186999 3.396735 6.697824 5.768045 3.989033 2.151432 3.874834 1.082455 3.401091 2.149833 7.996367 6.363676 8.396670 11.106303 10.535862 9.618482 10.209223 11.038527 7.741442 6.034661 3.090098 3.985769 4.789890 2.492353 4.955435 0.000000 2.863998 7.946595 4.738781 6.615245 4.582433 5.218157 7.160260 5.713287 6.431785 8.334549 7.548720 9.398908 8.288693 7.914571 9.686714 9.004474 10.432238 5.317665 6.666200 3.396940 6.415472 5.091318 4.372525 3.875662 2.152154 3.401217 1.082240 2.149689 9.328723 7.782959 7.523275 10.607146 9.474668 10.073160 11.004532 11.195887 7.243815 4.690235 4.472229 3.382823 4.972561 4.957272 2.480418 4.290512 0.000000 C19H17ClN6O2 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 0 379.69529999999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.2906,.2857,.0576;-2.4185,-1.9646,-1.1738;.1162,1.2575,1.5884;-1.2692,1.5453,-.3081;.7037,-1.7332,.2311;.7934,2.0516,-.515;-1.0519,1.987,-1.5843;-.1827,-1.3928,-.7457;.1758,2.2853,-1.6996;-3.3114,.1783,-.477;-2.5584,1.17,.1663;-4.5846,-.1394,.0413;-2.7625,-.628,-1.6323;-3.0234,1.8201,1.3094;-5.0448,.5237,1.1798;-4.2699,1.489,1.8185;-5.4406,-1.202,-.6071;-.0907,1.5692,.4316;-1.2906,-2.0466,-.4304;2.0274,-1.2414,.1939;-1.142,-2.8262,.741;.1569,-2.5984,1.1322;2.1894,2.3705,-.2962;2.6545,-1.0377,-1.0372;2.7036,-.9605,1.3821;3.9639,-.5722,-1.0793;4.0189,-.5081,1.3423;4.6389,-.3156,.1112;-3.5198,-.7897,-2.3972;-1.8991,-.1641,-2.0999;-2.4007,2.5644,1.7882;-6.0227,.274,1.5771;-4.6407,1.9858,2.7075;-4.9044,-2.1505,-.6783;-5.7297,-.914,-1.6233;-6.3565,-1.3636,-.0367;-1.8818,-3.4492,1.2136;.73,-2.9883,1.957;2.7769,2.0208,-1.1423;2.5045,1.8489,.6057;2.3228,3.4466,-.1666;2.1097,-1.2426,-1.949;2.1919,-1.0531,2.331;4.4593,-.4148,-2.0288;4.5479,-.2808,2.2587; 0.3756874 0.1074868 0.0970472 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= 726 RedAO= T EigKep= 1.13D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 7.52D-07 NBFU= 722 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= 738 738 738 738 738 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1673.75047031299 -1673.75047031 1 1.667787694286e+03 -9.568263002686e+03 3.402801647527e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323469647 LenY= 11322900377 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4147 280.85 0.2084 0.000 103 104 0.58583 103 106 -0.35992 -1673.58823487 2 Singlet-A 4.4267 280.08 0.0642 0.000 103 104 -0.18053 103 105 0.63782 103 106 -0.19404 3 Singlet-A 4.4852 276.43 0.0652 0.000 103 104 0.32042 103 105 0.27726 103 106 0.54632 4 Singlet-A 4.7156 262.92 0.0154 0.000 103 107 0.68912 5 Singlet-A 4.7981 258.40 0.0071 0.000 102 104 0.67315 102 107 0.10857 6 Singlet-A 4.8500 255.64 0.1104 0.000 101 105 -0.14379 102 104 0.16743 102 105 0.56833 102 106 0.13044 102 107 -0.23448 7 Singlet-A 4.9661 249.66 0.0633 0.000 100 105 0.11287 101 105 0.28007 102 105 0.37045 102 106 -0.23320 102 107 0.37179 103 108 -0.14560 8 Singlet-A 5.0264 246.66 0.0148 0.000 101 106 0.13550 102 106 0.63035 102 107 0.20578 9 Singlet-A 5.1003 243.09 0.0025 0.000 102 107 0.13699 103 108 0.67303 10 Singlet-A 5.2114 237.91 0.0544 0.000 100 104 -0.33256 101 104 0.59119 PT29995.900S Mon May 9 19:01:50 2022 -101.56359 -19.15689 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0.00233 0.00503 0.01035 0.01254 0.01956 0.02162 0.02583 0.03309 0.03647 0.03759 0.04040 0.04244 0.04477 0.05050 0.05431 0.05899 0.06018 0.06459 0.06591 0.06887 0.07258 0.07709 0.07943 0.08175 0.08629 0.08864 0.09189 0.09704 0.09792 0.10013 0.10619 0.10874 0.11085 0.11242 0.11380 0.11963 0.12096 0.12421 0.12771 0.12996 0.13137 0.13402 0.13903 0.14139 0.14579 0.14712 0.14876 0.15024 0.15232 0.15507 0.15927 0.16445 0.16597 0.16873 0.16977 0.17124 0.17552 0.17953 0.17999 0.18117 0.18238 0.18442 0.18801 0.18894 0.19107 0.19519 0.19696 0.19976 0.20233 0.20501 0.20601 0.20816 0.21098 0.21447 0.21495 0.21602 0.21672 0.22194 0.22516 0.22673 0.23015 0.23278 0.23418 0.23622 0.23852 0.23964 0.24111 0.24315 0.24711 0.25000 0.25324 0.25497 0.25878 0.25953 0.26312 0.26420 0.26739 0.27206 0.27427 0.27813 0.27876 0.28194 0.28523 0.28560 0.28815 0.29136 0.29621 0.29786 0.29857 0.30422 0.30611 0.30799 0.31514 0.31697 0.31967 0.32277 0.32369 0.32744 0.33087 0.33693 0.33999 0.34320 0.34590 0.34815 0.35210 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0.97849 0.98052 0.98619 0.99132 0.99763 1.01069 1.01219 1.01828 1.02064 1.03199 1.03368 1.03487 1.03950 1.04940 1.05606 1.05856 1.06838 1.07666 1.08375 1.08880 1.09325 1.10434 1.10970 1.11825 1.12550 1.13142 1.13410 1.13875 1.14909 1.15257 1.17047 1.17959 1.19335 1.19930 1.21020 1.23914 1.24084 1.25299 1.27142 1.27875 1.28499 1.29674 1.30446 1.30878 1.31437 1.32394 1.33721 1.34000 1.35489 1.35810 1.36160 1.36962 1.38510 1.38986 1.41144 1.41520 1.41824 1.43440 1.45348 1.45751 1.46813 1.47903 1.48087 1.48728 1.49262 1.50189 1.50413 1.50949 1.51727 1.52577 1.53350 1.54180 1.54753 1.55021 1.55940 1.56946 1.57337 1.57969 1.58508 1.58790 1.59581 1.60197 1.60577 1.60936 1.61471 1.62817 1.63104 1.63927 1.64720 1.66147 1.66907 1.67478 1.68129 1.68621 1.69086 1.69710 1.70216 1.71292 1.72048 1.72930 1.74262 1.74451 1.75488 1.75843 1.77138 1.77481 1.78128 1.78350 1.80112 1.80742 1.81728 1.82079 1.82801 1.84325 1.85194 1.85787 1.86734 1.87978 1.88724 1.89591 1.90705 1.91186 1.91896 1.92196 1.92399 1.93190 1.93561 1.94109 1.94717 1.95579 1.95755 1.96920 1.97420 1.97643 1.98256 1.98662 1.99668 1.99743 2.01647 2.02877 2.04015 2.04567 2.05700 2.05990 2.07144 2.07717 2.08394 2.09455 2.11446 2.11805 2.13071 2.14685 2.15446 2.16380 2.18034 2.18860 2.19180 2.20814 2.22914 2.23842 2.25207 2.26409 2.26798 2.28685 2.30241 2.30981 2.31347 2.31965 2.35039 2.35941 2.37179 2.38193 2.39890 2.40195 2.41056 2.41973 2.43033 2.44208 2.45584 2.45931 2.46550 2.47029 2.48459 2.49443 2.49855 2.53336 2.54216 2.55115 2.56161 2.56801 2.56948 2.57263 2.58086 2.58987 2.60690 2.61060 2.61724 2.62496 2.63338 2.64240 2.67000 2.68038 2.69298 2.69867 2.70187 2.71087 2.71899 2.72513 2.72563 2.73972 2.74845 2.75225 2.75764 2.76152 2.76412 2.77275 2.78218 2.78941 2.79708 2.80309 2.80938 2.82011 2.82566 2.82895 2.83634 2.84148 2.85067 2.87289 2.87716 2.88674 2.89058 2.89847 2.90748 2.92073 2.92371 2.93190 2.93628 2.94691 2.95146 2.96887 2.97805 2.98344 2.99657 3.01278 3.02153 3.03657 3.04221 3.07062 3.07215 3.10072 3.10729 3.12576 3.13435 3.16063 3.17155 3.18951 3.19677 3.20638 3.21432 3.23161 3.25139 3.26190 3.30986 3.32563 3.36218 3.36962 3.38176 3.39863 3.40131 3.41371 3.45060 3.46226 3.47893 3.51182 3.52420 3.54653 3.56287 3.59202 3.60278 3.61033 3.65638 3.67798 3.71802 3.74095 3.76526 3.77274 3.79597 3.81503 3.83625 3.84446 3.87003 3.89258 3.91898 3.92706 3.94779 3.97414 3.98062 3.99985 4.02515 4.04653 4.05751 4.07543 4.07994 4.12134 4.13223 4.14457 4.15413 4.17987 4.21531 4.23121 4.26092 4.28177 4.32044 4.38525 4.67250 4.78488 4.82850 4.83129 4.85556 4.99909 5.11347 5.13579 5.17030 5.18126 5.32726 5.36071 5.46477 5.76342 5.83964 5.87157 9.77900 23.60071 23.62443 23.81131 23.88359 23.89250 23.92349 23.93556 23.94395 23.95256 23.96950 23.97585 23.99339 24.03092 24.06206 24.08237 24.08486 24.16169 24.17937 24.18232 25.89174 26.12454 26.68700 35.41847 35.49656 35.52995 35.55909 35.61939 35.66664 49.98467 50.07747 215.77129 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 Cl O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.441754 -0.053213 -0.265330 0.363494 0.298527 0.175794 -0.337644 -0.102147 0.117717 0.633620 -0.076710 0.510146 -0.889379 0.219585 -0.581300 -0.313814 -0.478621 -0.504644 -0.057448 -0.270932 -0.077656 -0.025261 -0.156879 -0.214446 -0.051737 -0.700413 -0.954049 0.675229 0.170614 0.209349 0.128126 0.118928 0.130618 0.176735 0.167595 0.138995 0.125106 0.130115 0.189861 0.206415 0.182340 0.151612 0.140075 0.154875 0.154398 0.00000 -1.0831 -0.6535 1.6980 2.1174 -159.1602 -168.6670 -168.8085 2.8538 -3.0874 -0.0665 6.3850 -3.1218 -3.2632 2.8538 -3.0874 -0.0665 -135.2154 17.4650 5.1221 15.4955 1.8127 13.4651 12.4573 -19.8089 35.3122 -13.0683 -11179.8641 -2567.5907 -1293.1083 174.8624 -87.2756 91.9371 0.1016 21.1373 34.9198 -2326.5428 -1917.8022 -664.2802 45.6667 -46.4697 -29.0337 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2022-05-09T00:00:00.000 0 Electronic spectrum metyltetrapole CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1673.7504703 RMSD=2.651e-09 PG=C01 [X(C19H17Cl1N6O2)] 0 4.0124971224 -4.2186613382 2.2949998777 0 -0.0134773174 3.2067574058 -1.0340972239 0 -1.1592390075 -1.5686510305 -0.4693295121 0 -1.9039758317 0.3801823544 0.6469405774 0 1.6373823305 0.2019154822 -0.8887959574 0 -0.8281345496 -1.0584957366 1.798551747 0 -1.8053621727 0.8335030907 1.9336847827 0 1.0009969033 1.2338455116 -0.2675902605 0 -1.1644653904 -0.0263806201 2.6115572438 0 -2.2784314631 2.4161795656 -0.688201306 0 -2.6064419392 1.0919254908 -0.3669787503 0 -3.0198737851 3.0649786667 -1.6980490942 0 -1.0971213405 3.1270207794 -0.0675243622 0 -3.6179643405 0.4025185488 -1.0356517252 0 -4.0365037716 2.3695842658 -2.354329321 0 -4.3300696077 1.0455103851 -2.0366940933 0 -2.7101414133 4.4905702046 -2.0902771385 0 -1.2794366724 -0.8556067242 0.5080370263 0 0.6512111387 2.0482193102 -1.2519221518 0 2.1897778393 -0.8537777076 -0.1300201524 0 1.0605623864 1.5697598044 -2.519025272 0 1.6942486141 0.3813263771 -2.2393916228 0 -0.1576742921 -2.2435690999 2.2928230846 0 2.7240817281 -0.5907958647 1.1331654239 0 2.2002975679 -2.1525338651 -0.6410586437 0 3.286506792 -1.6225743811 1.8762582296 0 2.7754378808 -3.1838034844 0.0949716039 0 3.3129681985 -2.9112273665 1.349538706 0 -1.3346802327 4.1645388935 0.1604526443 0 -0.746126133 2.6496299243 0.8425332504 0 -3.8244180281 -0.6263455247 -0.7715420016 0 -4.6018644851 2.870889813 -3.1325547251 0 -5.1166177305 0.5192248695 -2.5646840607 0 -1.6617449047 4.6020266429 -2.3743958636 0 -2.8982090431 5.1806751184 -1.261119768 0 -3.3319898983 4.8058121735 -2.9294608792 0 0.9046411555 2.033408175 -3.4779354123 0 2.1857914984 -0.3307505046 -2.8813242175 0 0.6620124762 -1.9496040074 2.94483442 0 0.2371346442 -2.7772973618 1.4303120364 0 -0.8568468695 -2.8834833293 2.8352751223 0 2.6909879732 0.4179625243 1.5223704439 0 1.7236710149 -2.365050538 -1.5889629754 0 3.7063496986 -1.4274943622 2.8547188099 0 2.7811245555 -4.1949903024 -0.2906615879 Gaussian 16 9-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H17ClN6O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 379.69529999999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0125,-4.2187,2.295;-.0135,3.2068,-1.0341;-1.1592,-1.5687,-.4693;-1.904,.3802,.6469;1.6374,.2019,-.8888;-.8281,-1.0585,1.7986;-1.8054,.8335,1.9337;1.001,1.2338,-.2676;-1.1645,-.0264,2.6116;-2.2784,2.4162,-.6882;-2.6064,1.0919,-.367;-3.0199,3.065,-1.698;-1.0971,3.127,-.0675;-3.618,.4025,-1.0357;-4.0365,2.3696,-2.3543;-4.3301,1.0455,-2.0367;-2.7101,4.4906,-2.0903;-1.2794,-.8556,.508;.6512,2.0482,-1.2519;2.1898,-.8538,-.13;1.0606,1.5698,-2.519;1.6942,.3813,-2.2394;-.1577,-2.2436,2.2928;2.7241,-.5908,1.1332;2.2003,-2.1525,-.6411;3.2865,-1.6226,1.8763;2.7754,-3.1838,.095;3.313,-2.9112,1.3495;-1.3347,4.1645,.1605;-.7461,2.6496,.8425;-3.8244,-.6263,-.7715;-4.6019,2.8709,-3.1326;-5.1166,.5192,-2.5647;-1.6617,4.602,-2.3744;-2.8982,5.1807,-1.2611;-3.332,4.8058,-2.9295;.9046,2.0334,-3.4779;2.1858,-.3308,-2.8813;.662,-1.9496,2.9448;.2371,-2.7773,1.4303;-.8568,-2.8835,2.8353;2.691,.418,1.5224;1.7237,-2.3651,-1.589;3.7064,-1.4275,2.8547;2.7811,-4.195,-.2907; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/metyltetrapole/gas/ #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 metyltetrapole CONF34 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 35 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1421 A 1253 A 1253 1828 1421 103 103 2823.9812583452 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 -0.0580677851 0.000000 9.078998 0.000000 6.435132 4.943304 0.000000 7.672686 3.793336 2.366145 0.000000 5.942998 3.431548 3.336458 3.864128 0.000000 5.802139 5.184588 2.348015 2.133878 3.858659 0.000000 7.713780 4.201299 3.458655 1.367821 4.496420 2.133751 0.000000 6.735416 2.347141 3.544193 3.162906 1.362264 3.587408 3.589086 0.000000 6.669060 5.006870 3.445358 2.138197 4.489426 1.356229 1.268724 3.816659 0.000000 9.617504 2.423773 4.144801 2.463352 4.502977 4.512280 3.098862 3.511336 4.253872 0.000000 8.893752 3.411895 3.030436 1.424103 4.367431 3.532168 2.449809 3.611597 3.493076 1.401579 0.000000 10.883478 3.082102 5.142202 3.735283 5.526487 5.833779 4.432157 4.643992 5.618874 1.410840 2.415701 0.000000 9.254662 1.454271 4.713241 2.950694 4.087571 4.590549 3.125167 2.833062 4.138352 1.511962 2.551340 2.521792 0.000000 9.522210 4.566846 3.201806 2.401952 5.261224 4.236794 3.505458 4.755610 4.416531 2.443338 1.394842 2.808056 3.835992 0.000000 11.393316 4.316088 5.228917 4.184856 6.248164 6.268316 5.071943 5.569632 6.216855 2.422596 2.761712 1.395641 3.800415 2.404877 0.000000 10.773741 4.930432 4.398254 3.678381 6.135129 5.603526 4.709884 5.620095 5.725054 2.811830 2.400207 2.430956 4.319985 1.386585 1.392927 0.000000 11.843785 3.167915 6.461187 5.003754 6.223912 7.032572 5.512262 5.263173 6.700687 2.540726 3.811994 1.510658 2.924488 4.318396 2.515461 3.807292 0.000000 6.519811 4.525885 1.215782 1.391588 3.402547 1.382124 2.272039 3.188697 2.263986 3.624026 2.513857 4.823580 4.028130 3.071574 5.118244 4.404119 6.113899 0.000000 7.946867 1.353318 4.119700 3.594024 2.124437 4.598427 4.202187 1.324562 4.746274 3.005991 3.508550 3.835322 2.371345 4.580498 4.826308 5.141444 4.238704 3.906029 0.000000 4.530504 4.707402 3.441234 4.345704 1.412576 3.587352 4.802805 2.406303 4.410417 5.564987 5.181277 6.704911 5.162787 6.010684 7.355555 7.053447 7.510917 3.527403 3.470942 0.000000 8.086691 2.457302 4.356420 4.497435 2.204851 5.395959 5.346235 2.277135 5.815607 3.900926 4.278615 4.422628 3.618082 5.044944 5.162066 5.437499 4.788858 4.530023 1.414935 3.585527 0.000000 6.862570 3.514559 3.883030 4.612823 1.363646 4.973981 5.465007 2.257296 5.645368 4.725358 4.744135 5.451421 4.477454 5.446930 6.066952 6.064209 6.025510 4.233341 2.200353 2.494089 1.375546 0.000000 4.614252 6.387116 3.014653 3.555639 4.396058 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2.480418 4.290512 0.000000 C19H17ClN6O2 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 0 379.69529999999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;4;5;6;7;8;9;2;3;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.2906,.2857,.0576;-2.4185,-1.9646,-1.1738;.1162,1.2575,1.5884;-1.2692,1.5453,-.3081;.7037,-1.7332,.2311;.7934,2.0516,-.515;-1.0519,1.987,-1.5843;-.1827,-1.3928,-.7457;.1758,2.2853,-1.6996;-3.3114,.1783,-.477;-2.5584,1.17,.1663;-4.5846,-.1394,.0413;-2.7625,-.628,-1.6323;-3.0234,1.8201,1.3094;-5.0448,.5237,1.1798;-4.2699,1.489,1.8185;-5.4406,-1.202,-.6071;-.0907,1.5692,.4316;-1.2906,-2.0466,-.4304;2.0274,-1.2414,.1939;-1.142,-2.8262,.741;.1569,-2.5984,1.1322;2.1894,2.3705,-.2962;2.6545,-1.0377,-1.0372;2.7036,-.9605,1.3821;3.9639,-.5722,-1.0793;4.0189,-.5081,1.3423;4.6389,-.3156,.1112;-3.5198,-.7897,-2.3972;-1.8991,-.1641,-2.0999;-2.4007,2.5644,1.7882;-6.0227,.274,1.5771;-4.6407,1.9858,2.7075;-4.9044,-2.1505,-.6783;-5.7297,-.914,-1.6233;-6.3565,-1.3636,-.0367;-1.8818,-3.4492,1.2136;.73,-2.9883,1.957;2.7769,2.0208,-1.1423;2.5045,1.8489,.6057;2.3228,3.4466,-.1666;2.1097,-1.2426,-1.949;2.1919,-1.0531,2.331;4.4593,-.4148,-2.0288;4.5479,-.2808,2.2587; 0.3756874 0.1074868 0.0970472 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= 1253 RedAO= T EigKep= 1.10D-06 NBF= 1253 NBsUse= 1247 1.00D-06 EigRej= 8.27D-07 NBFU= 1247 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= 1386 1381 1381 1381 1386 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1673.75540555704 -1673.84168616778 -0.086280610741 -1673.84151347124 0.000172696542 -1673.84214383965 -0.000630368411 -1673.84219742617 -0.000053586523 -1673.84220729347 -0.000009867294 -1673.84220891839 -0.000001624922 -1673.84220908239 -0.000000164001 -1673.84220910462 -0.000000022228 -1673.84220910704 -0.000000002423 -1673.84220910770 -0.000000000653 -1673.84220910743 0.000000000269 -1673.84220910729 0.000000000135 -1673.84220911 13 1.667357345509e+03 -9.568393208400e+03 3.403270463224e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320558231 LenY= 11318537569 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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0.71243 0.71947 0.72197 0.72614 0.73004 0.73326 0.73680 0.74040 0.74530 0.74746 0.74979 0.75591 0.75764 0.76168 0.76825 0.77475 0.77552 0.77759 0.78223 0.78727 0.78979 0.79539 0.79660 0.80712 0.81009 0.81140 0.81494 0.81816 0.82011 0.82774 0.83381 0.83586 0.84189 0.84670 0.85325 0.85666 0.85842 0.86056 0.86764 0.86862 0.87301 0.87936 0.88531 0.88889 0.89394 0.89894 0.90087 0.90519 0.91099 0.91670 0.92198 0.92454 0.92812 0.93058 0.93361 0.93887 0.94100 0.94744 0.94929 0.96061 0.96391 0.96757 0.97406 0.97515 0.98670 0.99670 0.99722 1.00181 1.01066 1.01323 1.01799 1.01966 1.02566 1.03306 1.03358 1.03688 1.04548 1.04994 1.05383 1.05857 1.06361 1.06853 1.07280 1.07576 1.08037 1.08295 1.08602 1.09060 1.10007 1.10171 1.10582 1.10945 1.11453 1.11709 1.12683 1.13255 1.13449 1.13747 1.13796 1.14402 1.15142 1.15360 1.15960 1.16035 1.16316 1.16464 1.17054 1.17686 1.17747 1.18255 1.18428 1.19245 1.19619 1.19800 1.20290 1.20656 1.20808 1.21259 1.21636 1.21748 1.22285 1.22772 1.22879 1.23229 1.23672 1.24094 1.24307 1.24567 1.24758 1.25460 1.25829 1.26292 1.26464 1.26711 1.27182 1.27297 1.27535 1.27930 1.28298 1.28679 1.29101 1.29196 1.29504 1.29752 1.30514 1.31083 1.31406 1.31680 1.31961 1.32419 1.32874 1.33828 1.34064 1.34232 1.34587 1.35219 1.35489 1.35801 1.36100 1.36373 1.36830 1.37094 1.37744 1.38338 1.38929 1.39198 1.39493 1.39878 1.40192 1.40460 1.40755 1.41140 1.41571 1.42590 1.43258 1.43596 1.44096 1.44668 1.45260 1.45901 1.46058 1.46404 1.46765 1.47070 1.47546 1.47669 1.48529 1.48794 1.49854 1.50437 1.50685 1.51012 1.51631 1.52185 1.52507 1.53214 1.54001 1.54128 1.54312 1.54960 1.55887 1.56286 1.56636 1.57487 1.57826 1.58565 1.59213 1.59550 1.59689 1.60469 1.60883 1.62145 1.62786 1.62861 1.64553 1.64801 1.66247 1.66373 1.67006 1.67280 1.68203 1.68462 1.68881 1.69795 1.70404 1.70913 1.71957 1.72143 1.72433 1.73683 1.74511 1.75128 1.75243 1.75926 1.76334 1.77197 1.77764 1.78615 1.78865 1.79525 1.80112 1.81014 1.82948 1.83446 1.84219 1.85496 1.85986 1.87465 1.88211 1.88711 1.89771 1.89960 1.90843 1.90949 1.92378 1.93854 1.94127 1.94872 1.95492 1.95584 1.96904 1.97530 1.98402 1.98585 1.98996 1.99157 2.00951 2.01434 2.02068 2.02124 2.02835 2.03337 2.04291 2.04572 2.05031 2.05870 2.06054 2.07339 2.07827 2.08063 2.08643 2.09752 2.09993 2.10523 2.11100 2.11662 2.12164 2.13105 2.13730 2.14546 2.15212 2.16413 2.17275 2.17832 2.18238 2.19010 2.19542 2.19913 2.20984 2.21666 2.22077 2.23425 2.23627 2.25171 2.25807 2.26085 2.26478 2.27130 2.28312 2.29216 2.29732 2.31624 2.32379 2.33437 2.33931 2.34949 2.35915 2.36786 2.38016 2.38591 2.39210 2.39948 2.40302 2.40747 2.41382 2.42667 2.42862 2.43826 2.45549 2.45627 2.46954 2.47877 2.49120 2.49864 2.50335 2.51788 2.52702 2.53230 2.53758 2.55509 2.56511 2.56540 2.57735 2.58096 2.58608 2.59282 2.60857 2.63298 2.64612 2.64655 2.65018 2.65339 2.67653 2.68154 2.68991 2.70746 2.71038 2.71843 2.73657 2.74541 2.75112 2.75683 2.77037 2.77483 2.78794 2.78959 2.79810 2.80750 2.80948 2.81262 2.82351 2.82800 2.83311 2.83723 2.84661 2.85121 2.85730 2.86499 2.87712 2.88288 2.88785 2.89145 2.89809 2.89941 2.90667 2.90987 2.91483 2.92073 2.93017 2.93480 2.93573 2.94811 2.95125 2.95738 2.96018 2.96307 2.97725 2.98267 2.98931 2.99901 2.99975 3.00555 3.01585 3.01837 3.02549 3.03481 3.03729 3.04462 3.04918 3.05433 3.06055 3.07269 3.07335 3.08175 3.08903 3.09201 3.09494 3.10446 3.10949 3.12150 3.12968 3.13200 3.14234 3.14824 3.15988 3.16075 3.16994 3.17419 3.17778 3.18851 3.19699 3.20184 3.20583 3.22268 3.22786 3.23090 3.24234 3.24767 3.25132 3.25689 3.26216 3.27041 3.27358 3.28180 3.28461 3.29391 3.29673 3.30145 3.30355 3.31473 3.32365 3.32688 3.33185 3.33575 3.34552 3.35819 3.36277 3.37063 3.37325 3.37593 3.38072 3.38784 3.38891 3.39529 3.39947 3.40505 3.41058 3.42106 3.42658 3.43371 3.44344 3.45046 3.45851 3.46477 3.47651 3.48227 3.49616 3.50086 3.50893 3.52326 3.52729 3.53981 3.54233 3.54729 3.54823 3.55487 3.57012 3.58008 3.58915 3.59173 3.59497 3.60408 3.61145 3.61717 3.62324 3.62669 3.63572 3.63974 3.64273 3.65552 3.66913 3.67451 3.68376 3.69166 3.69710 3.70475 3.71603 3.73216 3.73677 3.74267 3.74495 3.75923 3.76079 3.77135 3.77859 3.78196 3.79198 3.80062 3.80602 3.81323 3.82830 3.83555 3.84665 3.85266 3.86031 3.87128 3.88917 3.89173 3.89437 3.89835 3.91494 3.92703 3.93318 3.94607 3.95346 3.97400 3.97980 3.99599 4.00666 4.01075 4.01642 4.02516 4.03184 4.04276 4.05303 4.06041 4.06310 4.07971 4.09476 4.10438 4.12408 4.12677 4.14343 4.14551 4.15342 4.16571 4.18342 4.18525 4.20042 4.20260 4.21880 4.22411 4.23226 4.23537 4.24433 4.25232 4.26322 4.27077 4.27646 4.28360 4.29318 4.29742 4.30419 4.30946 4.31163 4.31701 4.32442 4.32826 4.33605 4.34103 4.34416 4.34788 4.36101 4.36558 4.36885 4.37452 4.37615 4.38561 4.39050 4.40377 4.40557 4.41011 4.41396 4.41920 4.42274 4.43368 4.44558 4.45017 4.45872 4.46363 4.46974 4.47573 4.48499 4.48724 4.50056 4.50874 4.51549 4.51776 4.52371 4.53089 4.53775 4.54637 4.55406 4.55956 4.57294 4.57787 4.58579 4.59318 4.59656 4.60532 4.61665 4.62810 4.63806 4.64744 4.67373 4.67741 4.68633 4.70673 4.71469 4.71721 4.73730 4.74117 4.76246 4.76736 4.77582 4.79726 4.81409 4.82443 4.82867 4.85520 4.87145 4.88891 4.90273 4.92528 4.93316 4.95733 4.97778 4.98878 5.00719 5.00905 5.03885 5.06351 5.06886 5.07463 5.10529 5.12452 5.13350 5.14363 5.15486 5.15512 5.16325 5.18831 5.20481 5.20563 5.23158 5.24715 5.25288 5.28299 5.30416 5.32930 5.36152 5.39060 5.41429 5.41931 5.43280 5.44559 5.46136 5.46707 5.49106 5.52070 5.54127 5.54529 5.57846 5.60107 5.65159 5.70478 5.71084 5.73006 5.74257 5.76267 5.78655 5.79553 5.80562 5.82039 5.82133 5.83350 5.85433 5.85833 5.87920 5.88141 5.90959 5.92023 5.95317 5.96113 5.97347 6.03044 6.06958 6.09885 6.11220 6.13179 6.14816 6.20521 6.20994 6.26873 6.30844 6.33386 6.40688 6.42679 6.44790 6.50583 6.58594 6.60400 6.61158 6.71518 6.87986 6.95164 6.96598 7.08411 7.09899 7.10293 7.13861 7.15258 7.15820 7.16217 7.17555 7.18345 7.19020 7.19612 7.22828 7.27981 7.28370 7.28737 7.29548 7.30883 7.31333 7.32138 7.34341 7.35254 7.35567 7.36308 7.36884 7.37349 7.38431 7.39717 7.40279 7.41394 7.42515 7.42999 7.44761 7.45667 7.46981 7.47432 7.48921 7.51326 7.52989 7.53954 7.54893 7.55898 7.56863 7.61004 7.61985 7.63049 7.64101 7.64881 7.66211 7.66919 7.67888 7.69725 7.71817 7.74379 7.78263 7.79432 7.84850 7.87144 7.87658 7.88801 7.89876 7.94266 7.95806 7.95964 7.96896 7.97658 7.97817 7.99966 8.04107 8.05633 8.07157 8.08130 8.08608 8.09383 8.15717 8.18815 8.20289 8.25983 8.26495 8.27836 8.28300 8.29816 8.31700 8.34412 8.35632 8.40407 8.41216 8.44840 8.45542 8.49770 8.53051 8.55855 8.61702 8.68310 8.83452 9.36709 9.39304 10.04822 10.11891 10.16329 10.21734 10.26106 10.27162 10.49470 10.51348 10.55457 10.57428 10.58526 10.62915 10.64542 10.66992 10.70315 10.77247 10.82306 10.83277 10.84988 10.94967 10.96274 11.02183 11.04882 11.08576 11.15640 11.38770 11.48994 11.57388 11.61319 12.23664 12.53245 14.47072 14.48536 14.51722 14.52473 14.65346 14.73093 14.91440 15.01292 15.11989 15.14908 23.99411 24.08484 24.42003 24.42327 24.45498 24.59277 24.94661 24.97320 24.97399 24.98407 25.26395 25.28100 25.36141 25.36408 25.39484 25.40431 25.51957 25.77950 25.78926 26.10077 27.13830 28.25190 35.87304 36.08694 36.18783 36.22473 36.27342 36.43137 50.31994 50.50742 216.06096 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 Cl O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.425075 -0.688296 -0.751055 -0.065726 -0.432910 -0.392089 -0.440160 -0.506070 -0.190799 0.326317 0.017547 0.433139 -0.274093 0.314456 -0.470503 -0.198011 -0.572905 0.932742 0.767388 0.623719 -0.282781 0.193400 -0.015548 -0.183762 -0.105750 -0.717455 -0.868951 1.286009 0.164245 0.208214 0.134455 0.126191 0.137021 0.186200 0.176872 0.132154 0.167027 0.173108 0.145479 0.188937 0.134796 0.162198 0.151937 0.148334 0.150055 -0.00000 -1.1065 -0.6945 1.5788 2.0492 -159.0561 -168.0391 -168.4532 2.7157 -2.8713 -0.0718 6.1267 -2.8563 -3.2704 2.7157 -2.8713 -0.0718 -131.5373 16.7327 4.2889 15.3726 1.0546 12.3121 12.4929 -19.2408 33.5362 -12.7660 -11172.8438 -2561.2907 -1292.2370 163.0890 -80.6505 91.0516 1.4323 21.9237 33.7752 -2319.1917 -1918.8229 -662.4510 43.8995 -43.7657 -27.2336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES APULGAR 2022-05-09T00:00:00.000 0 Single Point metyltetrapole CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1673.8422091 RMSD=3.355e-09 Dipole=-0.2290949,0.0197166,-0.7727155 Quadrupole=-0.444586,0.0019754,0.4426106,-2.0688521,2.9931906,-3.2841317 PG=C01 [X(C19H17Cl1N6O2)] 0 4.0124971224 -4.2186613382 2.2949998777 0 -0.0134773174 3.2067574058 -1.0340972239 0 -1.1592390075 -1.5686510305 -0.4693295121 0 -1.9039758317 0.3801823544 0.6469405774 0 1.6373823305 0.2019154822 -0.8887959574 0 -0.8281345496 -1.0584957366 1.798551747 0 -1.8053621727 0.8335030907 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