Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization pyraoxystrobin CONF28 water EM64L-G16RevC.01 14-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 108 108 772 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C22H21ClN2O4)] C1[X(C22H21ClN2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 391.6993999999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;6;7;2;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.148,-2.7465,1.0419;-1.4127,1.652,-2.3728;-1.148,-1.1056,.9899;-1.818,3.3991,1.9072;.3924,-.0571,2.2219;-.6559,-.5365,-2.5108;.3581,-1.3171,-2.137;-2.9992,1.668,-.5539;-1.933,2.4343,-1.2841;-.5189,.7155,-2.0376;-2.7888,1.0474,.6819;1.1474,-.5518,-1.3972;.6421,.7582,-1.3005;-4.2382,1.5356,-1.1818;2.3729,-1.0878,-.8048;-3.8328,.3203,1.2581;-1.5028,1.1451,1.4142;-5.2629,.8069,-.6048;-1.7333,-1.0406,-3.329;-5.0569,.1946,.6248;3.1564,-.3073,.0444;2.7802,-2.3983,-1.0614;4.3163,-.8085,.6134;3.934,-2.9133,-.4968;-.6485,-.0336,1.5934;-1.0976,2.2916,1.9897;4.6979,-2.111,.3373;-.4731,-2.3498,1.1682;-1.2827,4.5507,2.5582;-2.3579,3.3214,-1.7514;-1.1182,2.7589,-.6381;1.0524,1.6042,-.7746;-4.4001,2.0212,-2.1371;-3.6801,-.1505,2.2213;-6.2174,.7208,-1.1071;-2.696,-.855,-2.8564;-1.5997,-2.112,-3.4376;-1.7283,-.5843,-4.3174;-5.8503,-.3738,1.092;2.8706,.7115,.2709;2.1916,-3.0301,-1.7128;4.9113,-.1851,1.2668;4.2325,-3.931,-.7087;-.1636,2.3464,2.543;-.9534,-3.0506,.4917;.5857,-2.2881,.9243;-.5863,-2.7075,2.1918;-1.1802,4.3818,3.6308;-.3144,4.8237,2.1374;-1.9862,5.3613,2.3904; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3658953/Gau-27249.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3658953/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraoxystrobin/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 pyraoxystrobin CONF28 water 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 -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 R49 R50 R51 R52 1 2 2 3 3 4 4 5 6 6 6 7 8 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 21 22 22 23 23 24 24 26 28 28 28 29 29 29 27 9 10 25 28 26 29 25 7 10 19 12 9 11 14 30 31 13 16 17 13 15 32 18 33 21 22 20 34 25 26 20 35 36 37 38 39 23 40 24 41 27 42 27 43 44 45 46 47 48 49 50 1.7329 1.438 1.3373 1.3277 1.4266 1.3237 1.4271 1.2162 1.3331 1.3454 1.4438 1.3251 1.5025 1.3988 1.3953 1.089 1.0893 1.3759 1.3967 1.4831 1.4074 1.463 1.0774 1.3835 1.0838 1.3944 1.3961 1.3839 1.0829 1.4667 1.3453 1.389 1.082 1.0884 1.0851 1.0887 1.0821 1.3858 1.0821 1.3839 1.0817 1.3851 1.0815 1.3867 1.0815 1.087 1.0859 1.0883 1.0902 1.0906 1.0904 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 A84 A85 9 25 26 7 7 10 6 9 9 11 2 2 2 8 8 30 2 2 6 8 8 16 7 7 13 10 10 12 8 8 18 12 12 21 11 11 20 11 11 25 14 14 20 6 6 6 36 36 37 16 16 18 15 15 23 15 15 24 21 21 27 22 22 27 3 3 5 4 4 17 1 1 23 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 10 28 29 10 19 19 12 11 14 14 8 30 31 30 31 31 6 13 13 16 17 17 13 15 15 12 32 32 18 33 33 21 22 22 20 34 34 25 26 26 20 35 35 36 37 38 37 38 38 18 39 39 23 40 40 24 41 41 27 42 42 27 43 43 5 17 17 17 44 44 23 24 24 45 46 47 46 47 47 48 49 50 49 50 50 115.6624 117.9989 116.2648 111.645 121.4693 126.8853 105.7465 123.2939 117.3747 119.2802 110.3195 105.0384 109.9035 110.3168 113.2369 107.6741 119.7012 132.5735 107.6513 118.8825 122.5101 118.603 111.23 120.8932 127.8755 103.7214 127.39 128.8881 121.3327 119.1299 119.5356 120.8114 120.9255 118.2586 121.3075 119.1996 119.4925 120.823 121.9072 117.2068 119.439 120.11 120.4502 110.7578 108.0314 111.3915 108.7091 109.0741 108.8141 119.7554 119.9154 120.328 121.1926 120.4077 118.3992 121.1685 120.0101 118.8213 119.2676 120.0074 120.7248 119.3023 120.0216 120.6761 122.7697 111.9797 125.2487 121.4939 117.2027 121.3034 119.6268 119.565 120.8082 106.0065 112.5028 110.7537 109.1047 109.1021 109.2702 111.0346 111.0438 106.7825 109.5627 109.1648 109.1839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 28 28 25 25 25 29 29 26 26 26 10 19 7 7 19 19 7 7 7 10 10 10 6 6 11 11 11 14 14 14 9 9 14 14 9 9 11 11 2 2 6 6 8 8 17 17 8 8 16 16 7 7 15 15 7 7 13 13 8 8 33 33 12 12 22 22 12 12 21 21 11 11 34 34 11 11 26 26 11 11 25 25 14 14 35 35 15 15 40 40 15 15 41 41 21 21 42 42 22 22 43 43 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 10 10 25 25 28 28 28 26 26 29 29 29 7 7 10 10 10 10 19 19 19 19 19 19 12 12 9 9 9 9 9 9 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 25 25 25 25 26 26 26 26 20 20 20 20 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 8 30 31 6 13 5 17 45 46 47 17 44 48 49 50 12 12 2 13 2 13 36 37 38 36 37 38 13 15 2 30 31 2 30 31 16 17 16 17 18 33 18 33 12 32 12 32 20 34 20 34 25 26 25 26 10 32 10 32 21 22 21 22 20 35 20 35 23 40 23 40 24 41 24 41 18 39 18 39 3 5 3 5 4 44 4 44 16 39 16 39 27 42 27 42 27 43 27 43 1 24 1 24 1 23 1 23 -79.4299 161.6972 46.1271 131.7219 -51.8342 4.282 -175.2442 -172.2837 -53.1139 69.5012 -179.971 0.0534 -61.389 60.7743 179.7068 0.7976 -179.4312 176.6155 -0.637 -3.1405 179.607 125.7418 6.7864 -112.6703 -54.5241 -173.4795 67.0638 -0.6535 179.7231 103.4582 -140.9383 -20.1884 -73.9159 41.6876 162.4375 -177.863 2.9057 -0.5365 -179.7678 177.6929 -2.7916 0.2093 179.7248 -176.5505 3.6888 0.2083 -179.5524 0.6336 -179.136 179.8953 0.1256 -112.463 70.5056 68.3036 -108.7278 0.2805 -179.9638 179.8711 -0.3732 -175.7681 3.4455 4.6766 -176.1098 0.0414 179.7279 -179.4721 0.2144 179.7776 -0.4664 0.5435 -179.7005 -179.5752 0.5244 -0.342 179.7576 -0.3874 -179.9786 179.3816 -0.2097 2.5318 -176.9803 179.6984 0.1862 -1.3519 178.6227 -178.4856 1.4891 0.0442 179.6337 -179.6413 -0.0517 -0.3456 179.8009 179.8935 0.0401 -0.0529 -179.9603 179.8486 -0.0587 179.9047 -0.0654 -0.2429 179.787 -179.7083 0.2618 0.1984 -179.8315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 801 A 772 A 1229 801 2973.3047157224 50 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= 772 RedAO= T EigKep= 1.28D-06 NBF= 772 NBsUse= 765 1.00D-06 EigRej= 8.21D-07 NBFU= 765 Berny optimization. local minimum Step number 33 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00304 0.00402 0.00577 0.00723 0.00847 0.01321 0.01441 0.01481 0.01671 0.01745 0.01857 0.01878 0.01917 0.02042 0.02175 0.02198 0.02210 0.02212 0.02225 0.02227 0.02244 0.02257 0.02261 0.02266 0.02274 0.02279 0.02280 0.02282 0.02287 0.02478 0.02595 0.02785 0.02864 0.03164 0.03818 0.04669 0.05963 0.07015 0.07654 0.07692 0.08379 0.10264 0.10269 0.10646 0.10712 0.11286 0.12047 0.14699 0.15154 0.15810 0.15953 0.15977 0.15990 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16009 0.16014 0.16021 0.16075 0.16151 0.16268 0.16440 0.18468 0.21713 0.21994 0.22023 0.22381 0.22641 0.23029 0.23537 0.24089 0.24299 0.24515 0.24662 0.24868 0.24942 0.25001 0.25028 0.25107 0.25296 0.25432 0.25788 0.26431 0.28178 0.30515 0.30718 0.31773 0.32713 0.34331 0.34701 0.34745 0.34792 0.34930 0.35000 0.35057 0.35154 0.35178 0.35218 0.35241 0.35297 0.35543 0.35668 0.35720 0.35747 0.35770 0.35783 0.35810 0.35813 0.35853 0.36125 0.36326 0.36650 0.38920 0.39642 0.41150 0.41853 0.42486 0.42699 0.43066 0.43183 0.44069 0.46315 0.46851 0.47002 0.47354 0.47541 0.47862 0.48098 0.48240 0.50620 0.52437 0.56145 0.57164 0.57949 0.58661 0.59814 0.62135 0.95566 1.54906 -3.91175008e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 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0.00007 -0.00011 -0.00011 -0.00005 0.00008 0.00014 -0.00056 -0.00051 -0.00050 -0.00077 -0.00072 -0.00071 -0.00007 -0.00005 -0.00022 -0.00025 -0.00023 -0.00020 -0.00022 -0.00020 0.00009 0.00010 0.00006 0.00008 -0.00007 -0.00006 -0.00004 -0.00004 0.00008 0.00006 0.00000 -0.00001 -0.00004 -0.00003 -0.00005 -0.00004 -0.00012 -0.00005 -0.00010 -0.00004 0.00004 0.00006 0.00002 0.00003 0.00017 0.00019 0.00019 0.00022 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00008 -0.00010 0.00003 -0.00009 0.00009 -0.00003 0.00003 0.00002 0.00003 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 3.34120 2.77431 2.55742 2.54130 2.73350 2.52713 2.73558 2.31883 2.55981 2.56565 2.74718 2.53787 2.84864 2.65890 2.64875 2.05756 2.05475 2.61162 2.65295 2.81693 2.67057 2.77643 2.03421 2.62601 2.05025 2.65078 2.65197 2.62657 2.04834 2.78236 2.55381 2.63866 2.04848 2.05590 2.05861 2.06369 2.04883 2.62993 2.04629 2.62810 2.04560 2.62751 2.04582 2.62992 2.04607 2.05247 2.05507 2.05735 2.06218 2.06374 2.06342 2.05554 2.00157 2.03959 2.02321 1.94349 2.11439 2.22484 1.84040 2.14959 2.05016 2.08238 1.93079 1.81331 1.89514 1.93694 1.97843 1.90151 2.10035 2.30128 1.88094 2.07356 2.13921 2.07032 1.93953 2.11621 2.22736 1.82015 2.21143 2.25155 2.11784 2.07343 2.09190 2.10142 2.11592 2.06552 2.11734 2.07459 2.09124 2.11470 2.13854 2.02935 2.08424 2.09734 2.10158 1.89578 1.90182 1.93175 1.90891 1.91248 1.91287 2.09096 2.09213 2.10008 2.11509 2.09793 2.07000 2.11434 2.09104 2.07781 2.07604 2.10264 2.10447 2.07681 2.10260 2.10378 2.12981 1.96301 2.19035 2.12788 2.04013 2.11517 2.08231 2.08231 2.11856 1.83654 1.93294 1.91871 1.92611 1.92656 1.92153 1.92203 1.91923 1.84904 1.92850 1.92173 1.92184 -1.26022 2.94331 0.92128 2.17006 -1.01425 0.04854 -3.08791 -3.08433 -1.00298 1.12434 -3.09679 0.04371 -1.03972 1.08948 -3.11739 0.02244 3.13357 3.08707 -0.02112 -0.02167 -3.12985 2.84752 0.76931 -1.33535 -0.32983 -2.40804 1.77049 -0.01530 3.11333 1.86002 -2.41988 -0.27344 -1.23192 0.77136 2.91781 -3.09634 0.06070 -0.00527 -3.13143 3.09229 -0.04389 -0.00163 -3.13781 -3.09224 0.06025 0.01065 -3.12005 0.00868 -3.13654 3.13545 -0.00976 -2.07042 1.10949 1.08659 -2.01669 0.00301 3.13337 -3.12458 0.00577 -2.95234 0.16135 0.17398 -2.99551 0.00531 3.14094 3.14143 -0.00612 3.11275 -0.00931 -0.00174 -3.12380 -3.11043 0.02830 0.00382 -3.14064 -0.00507 -3.14146 3.14017 0.00379 0.06642 -3.06983 -3.11119 0.03574 -0.01242 3.13032 -3.11745 0.02528 -0.00196 3.13440 -3.13758 -0.00122 -0.00248 -3.13516 3.11989 -0.01279 -0.00162 3.14027 -3.14037 0.00152 -3.13580 0.00480 -0.00313 3.13746 3.13782 -0.00278 -0.00407 3.13852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001590 0.000439 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.066956e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 4 5 6 6 6 7 8 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 21 22 22 23 23 24 24 26 28 28 28 29 29 29 27 9 10 25 28 26 29 25 7 10 19 12 9 11 14 30 31 13 16 17 13 15 32 18 33 21 22 20 34 25 26 20 35 36 37 38 39 23 40 24 41 27 42 27 43 44 45 46 47 48 49 50 1.7681 1.4681 1.3533 1.3448 1.4465 1.3373 1.4476 1.2271 1.3546 1.3577 1.4537 1.343 1.5074 1.407 1.4017 1.0888 1.0873 1.382 1.4039 1.4907 1.4132 1.4692 1.0765 1.3896 1.0849 1.4027 1.4034 1.3899 1.0839 1.4724 1.3514 1.3963 1.084 1.0879 1.0894 1.0921 1.0842 1.3917 1.0829 1.3907 1.0825 1.3904 1.0826 1.3917 1.0827 1.0861 1.0875 1.0887 1.0913 1.0921 1.0919 1.0877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 A83 A84 A85 9 25 26 7 7 10 6 9 9 11 2 2 2 8 8 30 2 2 6 8 8 16 7 7 13 10 10 12 8 8 18 12 12 21 11 11 20 11 11 25 14 14 20 6 6 6 36 36 37 16 16 18 15 15 23 15 15 24 21 21 27 22 22 27 3 3 5 4 4 17 1 1 23 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 10 28 29 10 19 19 12 11 14 14 8 30 31 30 31 31 6 13 13 16 17 17 13 15 15 12 32 32 18 33 33 21 22 22 20 34 34 25 26 26 20 35 35 36 37 38 37 38 38 18 39 39 23 40 40 24 41 41 27 42 42 27 43 43 5 17 17 17 44 44 23 24 24 45 46 47 46 47 47 48 49 50 49 50 50 114.6813 116.8589 115.9227 111.3538 121.1452 127.4747 105.4477 123.1628 117.4653 119.3118 110.6259 103.8964 108.5839 110.9784 113.3547 108.948 120.3413 131.8541 107.7695 118.8064 122.5666 118.6213 111.1264 121.2502 127.6186 104.2871 126.7053 129.0042 121.3434 118.7992 119.8568 120.4022 121.2337 118.3454 121.3149 118.8654 119.8194 121.164 122.528 116.2742 119.4185 120.1689 120.4117 108.6209 108.9683 110.6794 109.3736 109.5749 109.5993 119.8031 119.8702 120.326 121.186 120.2025 118.6023 121.1426 119.8079 119.0493 118.9482 120.4724 120.5775 118.9925 120.4696 120.5379 122.0287 112.4726 125.4981 121.9178 116.8916 121.1905 119.3076 119.3078 121.3846 105.2262 110.7489 109.9345 110.3579 110.3835 110.0954 110.1244 109.9632 105.9423 110.495 110.1068 110.1137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 28 28 25 25 25 29 29 26 26 26 10 19 7 7 19 19 7 7 7 10 10 10 6 6 11 11 11 14 14 14 9 9 14 14 9 9 11 11 2 2 6 6 8 8 17 17 8 8 16 16 7 7 15 15 7 7 13 13 8 8 33 33 12 12 22 22 12 12 21 21 11 11 34 34 11 11 26 26 11 11 25 25 14 14 35 35 15 15 40 40 15 15 41 41 21 21 42 42 22 22 43 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 9 10 10 25 25 28 28 28 26 26 29 29 29 7 7 10 10 10 10 19 19 19 19 19 19 12 12 9 9 9 9 9 9 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 25 25 25 25 26 26 26 26 20 20 20 20 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 8 30 31 6 13 5 17 45 46 47 17 44 48 49 50 12 12 2 13 2 13 36 37 38 36 37 38 13 15 2 30 31 2 30 31 16 17 16 17 18 33 18 33 12 32 12 32 20 34 20 34 25 26 25 26 10 32 10 32 21 22 21 22 20 35 20 35 23 40 23 40 24 41 24 41 18 39 18 39 3 5 3 5 4 44 4 44 16 39 16 39 27 42 27 42 27 43 27 43 1 24 1 24 1 23 1 -72.1969 168.6469 52.7926 124.3272 -58.1153 2.79 -176.915 -176.7398 -57.4873 64.3986 -177.4078 2.5228 -59.5533 62.4409 -178.5948 1.2818 179.5465 176.8827 -1.2071 -1.2459 -179.3357 163.1828 44.1073 -76.4808 -18.8538 -137.9292 101.4827 -0.8725 178.3832 106.584 -138.6349 -15.6538 -70.5724 44.2087 167.1897 -177.4121 3.4717 -0.3057 -179.4219 177.1792 -2.511 -0.0909 -179.7811 -177.1769 3.4482 0.6097 -178.7653 0.4994 -179.7087 179.6508 -0.5573 -118.6194 63.572 62.2629 -115.5457 0.1703 179.5255 -179.0263 0.3288 -169.166 9.234 9.9574 -171.6426 0.3044 179.9625 179.9913 -0.3505 178.3462 -0.5348 -0.0993 -178.9803 -178.2137 1.6221 0.2183 -179.9458 -0.2903 -179.9925 179.9198 0.2175 3.8068 -175.8861 -178.2536 2.0535 -0.7132 179.3592 -178.622 1.4503 -0.1142 179.5868 -179.7715 -0.0705 -0.1419 -179.6313 178.7565 -0.7328 -0.0925 179.9243 -179.9296 0.0873 -179.668 0.2746 -0.1792 179.7634 179.7836 -0.159 -0.2332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0611145917 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.6993999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;6;7;2;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.148,-2.7465,1.0419;-1.4127,1.652,-2.3728;-1.148,-1.1056,.9899;-1.818,3.3991,1.9072;.3924,-.0571,2.2219;-.6559,-.5365,-2.5108;.3581,-1.3171,-2.137;-2.9992,1.668,-.5539;-1.933,2.4343,-1.2841;-.5189,.7155,-2.0376;-2.7888,1.0474,.6819;1.1473,-.5518,-1.3972;.6421,.7582,-1.3005;-4.2382,1.5356,-1.1818;2.3729,-1.0879,-.8048;-3.8328,.3203,1.2581;-1.5028,1.1451,1.4142;-5.2629,.8069,-.6048;-1.7333,-1.0406,-3.329;-5.0569,.1946,.6248;3.1564,-.3073,.0443;2.7802,-2.3983,-1.0614;4.3163,-.8085,.6134;3.934,-2.9133,-.4968;-.6486,-.0336,1.5934;-1.0976,2.2916,1.9897;4.6979,-2.111,.3373;-.4731,-2.3498,1.1682;-1.2827,4.5507,2.5582;-2.3579,3.3214,-1.7514;-1.1182,2.7589,-.6381;1.0524,1.6042,-.7746;-4.4001,2.0212,-2.1371;-3.6801,-.1505,2.2213;-6.2174,.7209,-1.1071;-2.696,-.855,-2.8564;-1.5997,-2.112,-3.4376;-1.7283,-.5843,-4.3174;-5.8503,-.3738,1.092;2.8706,.7115,.2709;2.1916,-3.0301,-1.7128;4.9113,-.1851,1.2668;4.2325,-3.931,-.7087;-.1636,2.3464,2.543;-.9534,-3.0506,.4917;.5857,-2.2881,.9243;-.5863,-2.7075,2.1918;-1.1802,4.3818,3.6308;-.3144,4.8237,2.1375;-1.9862,5.3613,2.3904; 0.000000 9.389940 0.000000 7.478358 4.356904 0.000000 10.098201 4.640606 4.645714 0.000000 6.461572 5.224036 2.233771 4.114613 0.000000 7.987345 2.319784 3.580639 6.029759 4.870990 0.000000 6.758063 3.465106 3.477215 6.582855 4.537510 1.333093 0.000000 10.281320 2.413688 3.674707 3.232460 4.709962 3.765731 4.763307 0.000000 9.876912 1.438040 4.280048 3.335969 4.889445 3.458543 4.477705 1.502457 0.000000 8.118823 1.337318 3.588642 4.944847 4.423877 1.345381 2.215916 3.043226 2.349906 0.000000 9.715393 3.404501 2.724460 2.823833 3.702860 4.153497 4.841547 1.398795 2.553686 3.557937 0.000000 5.980977 3.516048 3.357635 5.943275 3.729969 2.119381 1.325091 4.778403 4.291681 2.189160 4.730088 0.000000 6.934261 2.484169 3.453166 4.828689 3.624131 2.196741 2.255490 3.826851 3.072624 1.375879 3.973031 1.407391 0.000000 11.452220 3.068456 4.608888 4.344137 5.963527 4.346603 5.493313 1.395275 2.476288 3.903665 2.410913 5.779956 4.943273 0.000000 4.518029 4.929131 3.952000 6.712073 3.761136 3.519611 2.426267 6.043000 5.583587 3.624099 5.780417 1.462959 2.578600 7.122601 0.000000 10.443515 4.562243 3.051771 3.736239 4.350066 5.003159 5.636658 2.407183 3.813327 4.690468 1.396652 5.710803 5.173323 2.755831 6.689511 0.000000 8.591729 3.821865 2.317704 2.328676 2.385253 4.353240 4.705007 2.527052 3.021288 3.614986 1.483066 4.219871 3.481426 3.791284 4.993185 2.476564 0.000000 12.064298 4.320219 4.809781 4.989645 6.381151 5.163612 6.201266 2.422463 3.768058 4.956596 2.799077 6.600464 5.946109 1.383467 7.869991 2.398476 4.281248 0.000000 9.172213 2.875287 4.358930 6.865588 6.024809 1.443795 2.423064 4.079308 4.036910 2.495271 4.643465 3.502696 3.604599 4.185946 4.820242 5.225137 5.227707 4.826334 0.000000 11.591899 4.938590 4.135615 4.733188 5.684014 5.453013 6.263802 2.791775 4.291721 5.287115 2.423764 6.567965 6.041772 2.394230 7.674012 1.383925 3.762671 1.389018 5.310834 0.000000 3.986759 5.527966 4.478762 6.477074 3.527637 4.595066 3.689005 6.492435 5.931566 4.346066 6.130846 2.484814 3.043933 7.718798 1.394382 7.121521 5.068986 8.517541 5.985545 8.249052 0.000000 3.985830 5.975417 4.616240 7.972844 4.686461 4.168178 2.862288 7.084819 6.754148 4.640325 6.776880 2.487679 3.819962 8.046636 1.396074 7.516830 6.085149 8.670335 5.230429 8.425347 2.395125 0.000000 2.700832 6.913247 5.485299 7.550341 4.306875 5.878495 4.846738 7.811060 7.291792 5.720933 7.343809 3.761739 4.429111 9.049683 2.422017 8.252120 6.190338 9.790585 7.224552 9.426700 1.385764 2.773444 0.000000 2.701306 7.276585 5.595034 8.871915 5.300187 5.547258 4.245620 8.310309 7.977379 5.947268 7.891286 3.762003 4.996208 9.329875 2.421586 8.594099 7.048519 9.921471 6.606572 9.578760 2.772854 1.383902 2.410146 0.000000 7.338680 4.376744 1.327668 3.640012 1.216180 4.134831 4.071440 3.609973 4.002577 3.709741 2.565152 3.526673 3.266093 4.800983 3.999017 3.221325 1.466747 5.179865 5.140102 4.519220 4.117299 4.939218 5.119630 5.801794 0.000000 8.875760 4.420419 3.541628 1.323749 2.791118 5.333637 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5.596136 9.196596 7.447274 10.426989 2.550420 8.081129 7.220880 7.499480 1.794425 0.000000 11.732514 5.869057 6.721535 2.035625 5.925949 7.687075 8.380510 4.780482 4.497247 6.489529 4.763397 7.713225 6.459260 5.684706 8.490292 5.654908 4.383612 6.453422 8.452654 6.437259 8.083859 9.844760 9.103955 10.707040 5.633375 3.238698 10.358810 7.999338 1.087744 4.347265 3.916495 5.816334 6.048766 5.999136 7.289631 7.885409 8.997646 9.238774 7.264037 7.099656 10.331453 9.037203 11.746961 3.535435 8.746582 8.199418 8.201283 1.786780 1.786714 0.000000 C22H21ClN2O4 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 0 0 0 0 0 391.6993999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;6;7;2;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.7491,.8882,.2929;-2.1052,-1.4873,-2.0207;-.2465,.3375,1.7984;-3.1855,2.7806,-.924;.4684,2.2879,.9328;-.4779,-2.5529,-.6988;.8112,-2.4207,-.3045;-3.3472,-.3312,-.2578;-2.8978,-.2949,-1.6963;-.8672,-1.5088,-1.4744;-2.7916,.487,.743;1.2261,-1.2536,-.8234;.2006,-.6373,-1.5755;-4.3256,-1.2726,.0902;2.5834,-.7488,-.5754;-3.2412,.339,2.0646;-1.7566,1.5197,.4522;-4.7565,-1.4153,1.4036;-1.2621,-3.7192,-.327;-4.2094,-.6011,2.3973;2.9281,.5642,-.929;3.5546,-1.548,.047;4.1986,1.0701,-.6706;4.8277,-1.056,.314;-.417,1.4478,1.059;-1.9987,2.5887,-.3383;5.1349,.2523,-.0478;1.0139,.2036,2.4953;-3.2844,3.9367,-1.7896;-3.7492,-.3549,-2.3723;-2.3127,.5878,-1.9429;.2183,.2999,-2.1048;-4.7458,-1.9016,-.6875;-2.8173,.9721,2.8356;-5.5149,-2.1492,1.6514;-2.3153,-3.4924,-.4785;-1.0881,-3.9422,.7251;-.9824,-4.5819,-.9354;-4.5397,-.6954,3.4257;2.197,1.2124,-1.3957;3.3144,-2.5651,.3292;4.4504,2.0872,-.9431;5.5683,-1.6818,.7959;-1.2314,3.3338,-.5273;.9726,-.7712,2.9756;1.8475,.2463,1.7963;1.1111,.9921,3.2433;-3.0742,4.8477,-1.2253;-2.5901,3.8365,-2.6263;-4.3094,3.9505,-2.1536; 0.2684751 0.0957807 0.0858267 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= 786 786 786 786 786 MxSgAt= 50 MxSgA2= 50. 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= 772 RedAO= T EigKep= 1.29D-06 NBF= 772 NBsUse= 765 1.00D-06 EigRej= 9.26D-07 NBFU= 765 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= 786 783 783 786 786 MxSgAt= 50 MxSgA2= 50. 1 -3.20744750e+00 7.33087412e-01 -6.94625028e-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 46 47 48 49 50 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012754060 -0.005582257 0.006333769 -0.003220842 0.003345442 -0.012326700 -0.008352744 -0.005709924 -0.007185904 -0.008448002 0.004335783 -0.004056485 0.015046642 -0.001929643 0.009305416 -0.011970588 0.000289562 -0.006877864 0.003680223 -0.018450066 -0.004042669 0.000532986 0.001903841 -0.001036365 -0.002930128 0.009837512 0.008040974 0.004289104 0.002478884 0.002562571 0.000793045 -0.000140914 0.000792511 0.011573450 0.003726471 0.007420440 0.004090552 0.006016353 0.003831883 -0.001684652 0.002636991 -0.003953859 -0.002624258 0.000934408 -0.000999826 -0.000165362 -0.002448021 0.004630438 0.000028335 -0.001368948 0.000079842 -0.004241572 -0.000762866 -0.002789506 -0.006261833 -0.003151993 -0.003996173 -0.003604323 -0.002517062 0.002251881 0.000024195 0.005469499 0.001369033 -0.001704589 -0.004158112 -0.002912520 0.001902165 0.004029766 0.003122260 0.000607538 -0.005034636 -0.001663239 -0.007056723 0.010559030 -0.001458247 0.007801836 -0.006803282 0.002285391 -0.006482955 0.002675030 -0.002957678 0.005327533 -0.011300277 0.000540580 0.003426916 0.010374684 0.005012679 -0.000341340 -0.000149272 -0.001137339 0.000234399 -0.001005664 0.000232268 -0.000828755 -0.000470335 -0.000302828 0.000532273 0.000433988 -0.000999602 0.000977839 -0.000560798 0.000745296 -0.001372089 -0.000176829 -0.000666018 -0.001010200 0.001676473 0.001522306 0.000875577 -0.001799905 0.000196052 0.000610928 0.001888491 -0.001544987 -0.001132663 -0.000781863 0.000744615 -0.000681620 0.000433335 0.000249136 -0.000595623 -0.000009002 -0.000312476 0.000978391 0.000071084 0.000708126 0.000882313 -0.000933957 0.000140650 -0.000203789 0.000142911 -0.000177630 -0.001576427 -0.000082571 -0.001383604 0.000582005 0.002848553 -0.000371364 -0.000560946 0.001490997 0.002151760 -0.000342493 -0.001763058 0.001432767 0.001481249 -0.000844872 -0.001694170 -0.001639036 0.000337036 -0.000855590 0.018450066 0.004489655 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1721.98608159525 -1721.98608263746 -0.000001042209 -1721.98608264553 -0.000000008070 -1721.98608264954 -0.000000004015 -1721.98608265010 -0.000000000559 -1721.98608265017 -0.000000000071 -1721.98608265004 0.000000000131 -1721.98608265004 0.000000000005 -1721.98608265 8 1.715635141557e+03 -9.959338288917e+03 3.560660521067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323322481 LenY= 11322680079 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) PT210284.700S 2022-05-14T18:31:41.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.349048 -0.144494 0.039739 -0.083455 -0.368968 0.231915 -0.269216 0.308510 -0.486894 -0.290524 0.150995 0.384416 -0.253898 0.041304 0.212069 -0.161480 0.255773 -0.428322 -0.298113 -0.318601 -0.546265 -0.452862 -0.472573 -0.718983 -0.287573 -0.281853 0.672197 -0.285809 -0.257929 0.204593 0.188147 0.167784 0.155618 0.156470 0.163680 0.191847 0.192163 0.191141 0.164944 0.164295 0.163169 0.178039 0.178953 0.189128 0.187379 0.205650 0.187052 0.175063 0.177925 0.178808 -0.00000 -101.55828 -19.17774 -19.17234 -19.16356 -19.11428 -14.39280 -14.33070 -10.31172 -10.26298 -10.25117 -10.23999 -10.22947 -10.22063 -10.21502 -10.20511 -10.20105 -10.19656 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2.91617 2.91965 2.93437 2.93891 2.94496 2.95760 2.96973 2.97328 2.99436 3.01319 3.01949 3.02148 3.03465 3.04503 3.05262 3.07392 3.08287 3.09048 3.10041 3.10516 3.12247 3.14957 3.15910 3.16820 3.18128 3.18604 3.19042 3.19889 3.21112 3.22712 3.23928 3.25318 3.26090 3.28752 3.30040 3.31399 3.33995 3.36266 3.36576 3.37604 3.38450 3.40185 3.42119 3.44211 3.46669 3.47221 3.49630 3.51555 3.56283 3.58140 3.60232 3.61287 3.62394 3.67198 3.68167 3.73197 3.76326 3.78421 3.79374 3.80565 3.81383 3.81656 3.83963 3.84890 3.86979 3.88534 3.90527 3.91184 3.98191 4.00339 4.02975 4.03527 4.04962 4.06967 4.08164 4.08993 4.11493 4.15876 4.16437 4.16837 4.20178 4.23260 4.27393 4.33666 4.36085 4.42896 4.49645 4.71223 4.84050 4.85717 5.01607 5.04156 5.13600 5.14652 5.17785 5.24984 5.39734 5.40802 5.44249 5.45785 5.64695 5.79626 5.80943 5.91515 9.77912 23.61061 23.64657 23.76161 23.79871 23.86924 23.88281 23.92302 23.94324 23.95493 23.96254 23.96561 23.97474 23.99542 23.99967 24.04592 24.05455 24.10025 24.10110 24.16213 24.17371 24.18178 24.21420 25.83586 26.11652 26.59839 35.55773 35.63351 49.92227 49.95072 49.98970 50.05592 215.77124 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 46 47 48 49 50 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.367810 -0.168572 0.025349 -0.101508 -0.367547 0.397668 -0.430095 0.421476 -0.556114 -0.269900 0.246768 0.448850 -0.091303 -0.055947 0.394175 -0.232380 0.273305 -0.362274 -0.279140 -0.348020 -0.751833 -0.628653 -0.557552 -0.617343 -0.302598 -0.283747 0.566936 -0.290922 -0.255805 0.206527 0.185968 0.167355 0.155630 0.160177 0.165425 0.192638 0.190456 0.192811 0.167072 0.169425 0.168398 0.181142 0.182014 0.193158 0.189069 0.214201 0.188255 0.177284 0.180853 0.181057 -0.00000 -3.23648091e+00 7.18363351e-01 -6.94714173e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2263 1.8259 -1.7658 8.6095 -182.7583 -156.0034 -164.7234 -7.6589 7.2876 -18.7340 -14.9299 11.8250 3.1049 -7.6589 7.2876 -18.7340 -205.8995 52.8643 31.3733 -87.3334 -31.6949 -6.7284 -38.0807 35.9665 -46.2030 18.2447 -12730.8739 -2940.2751 -1771.0739 -77.5384 160.8986 -178.4049 -189.0948 44.8285 -72.2158 -2270.2977 -2177.2275 -824.6983 -203.3934 121.6930 -57.4973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1721.9860827 2.27E-9 3.356E-6 -11.2831019,16.5307538,-5.2476519,7.2704257,2.4594177,9.2589771 C01 [X(C22H21Cl1N2O4)] -2.3780393 2.4061577 0.1697546 -0.000000918 -0.000002596 0.000002818 0.000005511 -0.000004682 -0.000001404 -0.000006317 0.000011234 0.000006137 -0.000006108 0.000006220 0.000000328 0.000002111 0.000003779 0.000001183 -0.000011054 0.000000306 0.000011123 0.000004338 -0.000003671 -0.000005340 -0.000003382 0.000002138 -0.000002243 0.000001611 0.000000304 -0.000000465 -0.000001684 0.000000389 -0.000001984 -0.000001034 -0.000001299 0.000001625 -0.000002528 0.000002828 0.000004739 0.000002937 -0.000003816 -0.000004038 0.000004296 0.000003252 -0.000000170 0.000000099 -0.000001652 0.000001868 0.000004846 0.000002829 -0.000001576 -0.000000394 -0.000000029 -0.000001574 -0.000001302 -0.000001220 0.000003079 0.000007416 -0.000002967 -0.000007604 -0.000002209 0.000003547 -0.000003857 -0.000000134 -0.000001981 -0.000000348 0.000000424 -0.000001850 0.000001585 0.000000683 -0.000002712 0.000001011 -0.000002101 -0.000002306 0.000002276 -0.000002610 -0.000006287 -0.000002464 0.000010631 -0.000001764 -0.000007410 -0.000003906 0.000000306 0.000001303 0.000005630 -0.000005690 0.000001795 0.000003180 0.000002072 -0.000000816 0.000002132 -0.000001428 -0.000003375 0.000001054 0.000000098 -0.000003260 0.000000180 -0.000001235 0.000000109 0.000000263 0.000000866 -0.000000688 -0.000001081 0.000002396 -0.000000268 0.000000377 0.000002137 -0.000000451 -0.000000953 -0.000002467 0.000005776 -0.000002280 0.000002147 0.000002029 -0.000001340 -0.000005138 -0.000000682 0.000000045 0.000002819 0.000000553 0.000000273 -0.000001237 -0.000000170 -0.000001380 -0.000002118 0.000002152 -0.000000656 -0.000001371 0.000000694 -0.000001806 -0.000002420 0.000003338 -0.000000514 0.000002353 -0.000000791 -0.000001397 0.000002028 0.000001655 -0.000003858 -0.000000411 0.000003744 -0.000003037 0.000002383 0.000001279 0.000000857 0.000003025 -0.000003432 0.000002419 0.000000800 -0.000002815 0.000002672 0.000002091 -0.000004975 391.6993999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;6;7;2;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9207,-3.0627,1.0982;-1.3804,1.8353,-2.3798;-.9743,-1.0731,1.1903;-1.8397,3.4959,1.8173;.4583,.1247,2.4463;-.7578,-.4242,-2.5747;.233,-1.2783,-2.2228;-2.9624,1.6475,-.5228;-1.9464,2.522,-1.2122;-.5339,.8217,-2.084;-2.7199,1.0084,.7071;1.0793,-.5546,-1.472;.6399,.7835,-1.3554;-4.179,1.4262,-1.1829;2.2755,-1.1613,-.8724;-3.7113,.17,1.2408;-1.4578,1.2016,1.4765;-5.1493,.5873,-.6483;-1.8646,-.8599,-3.4105;-4.912,-.0441,.5743;3.0224,-.4603,.086;2.6817,-2.4604,-1.214;4.1384,-1.0323,.6894;3.7932,-3.0465,-.618;-.5594,.0708,1.7628;-1.0931,2.3992,1.9854;4.5097,-2.3235,.331;-.1975,-2.2616,1.467;-1.298,4.7206,2.3669;-2.4171,3.409,-1.6332;-1.1309,2.8299,-.5622;1.0912,1.6005,-.8192;-4.3558,1.9204,-2.1324;-3.5273,-.319,2.1906;-6.0838,.4303,-1.1747;-2.6718,-.1358,-3.3232;-2.2113,-1.8316,-3.0606;-1.5529,-.9363,-4.4543;-5.6616,-.6964,1.0082;2.7263,.5377,.3842;2.1231,-3.0224,-1.9514;4.703,-.4831,1.4321;4.0962,-4.0501,-.8889;-.1733,2.5132,2.5517;-.657,-3.0479,.8727;.8409,-2.1212,1.1714;-.2553,-2.5049,2.5292;-1.1508,4.6163,3.444;-.3549,4.9652,1.8741;-2.0374,5.4921,2.1636; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization pyraoxystrobin CONF28 water EM64L-G16RevC.01 144 C1[X(C22H21ClN2O4)] 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 0 0 0 0 0 391.6993999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;6;7;2;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9207,-3.0627,1.0982;-1.3804,1.8353,-2.3798;-.9743,-1.0731,1.1903;-1.8397,3.4959,1.8173;.4583,.1247,2.4463;-.7578,-.4242,-2.5747;.233,-1.2783,-2.2228;-2.9624,1.6475,-.5228;-1.9464,2.522,-1.2122;-.5339,.8217,-2.084;-2.7199,1.0084,.7071;1.0793,-.5546,-1.472;.6399,.7835,-1.3554;-4.179,1.4262,-1.1829;2.2755,-1.1613,-.8724;-3.7113,.17,1.2408;-1.4578,1.2016,1.4765;-5.1493,.5873,-.6483;-1.8646,-.8599,-3.4105;-4.912,-.0441,.5743;3.0224,-.4603,.086;2.6817,-2.4604,-1.214;4.1384,-1.0323,.6894;3.7932,-3.0465,-.618;-.5594,.0708,1.7628;-1.0931,2.3992,1.9854;4.5097,-2.3235,.331;-.1975,-2.2616,1.467;-1.298,4.7206,2.3669;-2.4171,3.409,-1.6332;-1.1309,2.8299,-.5622;1.0912,1.6005,-.8192;-4.3558,1.9204,-2.1324;-3.5273,-.3191,2.1906;-6.0838,.4303,-1.1747;-2.6718,-.1358,-3.3232;-2.2113,-1.8316,-3.0606;-1.5529,-.9363,-4.4543;-5.6616,-.6964,1.0082;2.7263,.5377,.3842;2.1231,-3.0224,-1.9514;4.703,-.4831,1.4321;4.0962,-4.0501,-.8889;-.1733,2.5132,2.5517;-.657,-3.0479,.8727;.8409,-2.1212,1.1714;-.2553,-2.5049,2.5292;-1.1508,4.6163,3.444;-.3549,4.9653,1.8741;-2.0374,5.4921,2.1636; Optimization pyraoxystrobin CONF28 water 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 46 47 48 49 50 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraoxystrobin/water/CONF28/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 R49 R50 R51 R52 1 2 2 3 3 4 4 5 6 6 6 7 8 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 21 22 22 23 23 24 24 26 28 28 28 29 29 29 27 9 10 25 28 26 29 25 7 10 19 12 9 11 14 30 31 13 16 17 13 15 32 18 33 21 22 20 34 25 26 20 35 36 37 38 39 23 40 24 41 27 42 27 43 44 45 46 47 48 49 50 1.7681 1.4681 1.3533 1.3448 1.4465 1.3373 1.4476 1.2271 1.3546 1.3577 1.4537 1.343 1.5074 1.407 1.4017 1.0888 1.0873 1.382 1.4039 1.4907 1.4132 1.4692 1.0765 1.3896 1.0849 1.4027 1.4034 1.3899 1.0839 1.4724 1.3514 1.3963 1.084 1.0879 1.0894 1.0921 1.0842 1.3917 1.0829 1.3907 1.0825 1.3904 1.0826 1.3917 1.0827 1.0861 1.0875 1.0887 1.0913 1.0921 1.0919 1.0877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A80 A81 A82 A83 A84 A85 9 25 26 7 7 10 6 9 9 11 2 2 2 8 8 30 2 2 6 8 8 16 7 7 13 10 10 12 8 8 18 12 12 21 11 11 20 11 11 25 14 14 20 6 6 6 36 36 37 16 16 18 15 15 23 15 15 24 21 21 27 22 22 27 3 3 5 4 4 17 1 1 23 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 10 28 29 10 19 19 12 11 14 14 8 30 31 30 31 31 6 13 13 16 17 17 13 15 15 12 32 32 18 33 33 21 22 22 20 34 34 25 26 26 20 35 35 36 37 38 37 38 38 18 39 39 23 40 40 24 41 41 27 42 42 27 43 43 5 17 17 17 44 44 23 24 24 45 46 47 46 47 47 48 49 50 49 50 50 114.6813 116.8589 115.9227 111.3538 121.1452 127.4747 105.4477 123.1628 117.4653 119.3118 110.6259 103.8964 108.5839 110.9784 113.3547 108.948 120.3413 131.8541 107.7695 118.8064 122.5666 118.6213 111.1264 121.2502 127.6186 104.2871 126.7053 129.0042 121.3434 118.7992 119.8568 120.4022 121.2337 118.3454 121.3149 118.8654 119.8194 121.164 122.528 116.2742 119.4185 120.1689 120.4117 108.6209 108.9683 110.6794 109.3736 109.5749 109.5993 119.8031 119.8702 120.326 121.186 120.2025 118.6023 121.1426 119.8079 119.0493 118.9482 120.4724 120.5775 118.9925 120.4696 120.5379 122.0287 112.4726 125.4981 121.9178 116.8916 121.1905 119.3076 119.3078 121.3846 105.2262 110.7489 109.9345 110.3579 110.3835 110.0954 110.1244 109.9632 105.9423 110.495 110.1068 110.1137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 9 9 28 28 25 25 25 29 29 26 26 26 10 19 7 7 19 19 7 7 7 10 10 10 6 6 11 11 11 14 14 14 9 9 14 14 9 9 11 11 2 2 6 6 8 8 17 17 8 8 16 16 7 7 15 15 7 7 13 13 8 8 33 33 12 12 22 22 12 12 21 21 11 11 34 34 11 11 26 26 11 11 25 25 14 14 35 35 15 15 40 40 15 15 41 41 21 21 42 42 22 22 43 43 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 10 10 25 25 28 28 28 26 26 29 29 29 7 7 10 10 10 10 19 19 19 19 19 19 12 12 9 9 9 9 9 9 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 25 25 25 25 26 26 26 26 20 20 20 20 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 8 30 31 6 13 5 17 45 46 47 17 44 48 49 50 12 12 2 13 2 13 36 37 38 36 37 38 13 15 2 30 31 2 30 31 16 17 16 17 18 33 18 33 12 32 12 32 20 34 20 34 25 26 25 26 10 32 10 32 21 22 21 22 20 35 20 35 23 40 23 40 24 41 24 41 18 39 18 39 3 5 3 5 4 44 4 44 16 39 16 39 27 42 27 42 27 43 27 43 1 24 1 24 1 23 1 23 -72.1969 168.6469 52.7926 124.3272 -58.1153 2.79 -176.915 -176.7398 -57.4873 64.3986 -177.4078 2.5228 -59.5533 62.4409 -178.5948 1.2818 179.5465 176.8827 -1.2071 -1.2459 -179.3357 163.1828 44.1073 -76.4808 -18.8538 -137.9292 101.4827 -0.8725 178.3832 106.584 -138.6349 -15.6538 -70.5724 44.2087 167.1897 -177.4121 3.4717 -0.3057 -179.4219 177.1792 -2.511 -0.0909 -179.7811 -177.1769 3.4482 0.6097 -178.7653 0.4994 -179.7087 179.6508 -0.5573 -118.6194 63.572 62.2629 -115.5457 0.1703 179.5255 -179.0263 0.3288 -169.166 9.234 9.9574 -171.6426 0.3044 179.9625 179.9913 -0.3505 178.3462 -0.5348 -0.0993 -178.9803 -178.2137 1.6221 0.2183 -179.9458 -0.2903 -179.9925 179.9198 0.2175 3.8068 -175.8861 -178.2536 2.0535 -0.7132 179.3592 -178.622 1.4503 -0.1142 179.5868 -179.7715 -0.0705 -0.1419 -179.6313 178.7565 -0.7328 -0.0925 179.9243 -179.9296 0.0873 -179.668 0.2746 -0.1792 179.7634 179.7836 -0.159 -0.2332 179.8242 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00156 0.00283 0.00321 0.00341 0.00496 0.00540 0.00658 0.00712 0.01080 0.01137 0.01499 0.01619 0.01685 0.01734 0.01749 0.01802 0.01918 0.01952 0.02175 0.02189 0.02216 0.02271 0.02421 0.02449 0.02514 0.02576 0.02625 0.02689 0.02821 0.02841 0.02852 0.02951 0.03245 0.04432 0.04655 0.05007 0.05534 0.05915 0.05928 0.06243 0.08023 0.08200 0.08275 0.08326 0.08383 0.09651 0.09664 0.10792 0.11190 0.11505 0.11724 0.11895 0.12111 0.12158 0.12368 0.12488 0.12631 0.12663 0.13071 0.13412 0.14309 0.15108 0.16291 0.17175 0.17677 0.17871 0.18172 0.18368 0.18405 0.18494 0.18617 0.18836 0.19023 0.19199 0.19317 0.19320 0.19435 0.19575 0.19944 0.20867 0.21459 0.22333 0.22703 0.23018 0.23558 0.24076 0.24644 0.24828 0.25462 0.25930 0.27099 0.29363 0.30022 0.30695 0.32006 0.32694 0.32929 0.33011 0.33246 0.33616 0.33666 0.33976 0.34476 0.34521 0.34575 0.34648 0.34952 0.35170 0.35413 0.35557 0.35624 0.35663 0.35786 0.35847 0.35901 0.35975 0.36088 0.36173 0.36434 0.36529 0.36628 0.37672 0.38438 0.40526 0.40955 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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 3.34121 2.77430 2.55742 2.54132 2.73349 2.52711 2.73559 2.31882 2.55979 2.56566 2.74717 2.53786 2.84864 2.65890 2.64875 2.05756 2.05476 2.61163 2.65295 2.81694 2.67058 2.77644 2.03420 2.62602 2.05025 2.65079 2.65197 2.62657 2.04834 2.78235 2.55381 2.63866 2.04848 2.05590 2.05862 2.06368 2.04883 2.62994 2.04629 2.62811 2.04560 2.62751 2.04582 2.62992 2.04607 2.05248 2.05507 2.05735 2.06218 2.06375 2.06342 2.05554 2.00157 2.03957 2.02323 1.94349 2.11438 2.22485 1.84041 2.14960 2.05016 2.08238 1.93079 1.81333 1.89515 1.93694 1.97841 1.90150 2.10035 2.30129 1.88093 2.07356 2.13919 2.07033 1.93952 2.11621 2.22736 1.82015 2.21142 2.25155 2.11784 2.07344 2.09189 2.10141 2.11593 2.06552 2.11734 2.07459 2.09124 2.11471 2.13852 2.02937 2.08425 2.09734 2.10158 1.89579 1.90186 1.93172 1.90893 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1.97845 1.90150 2.10032 2.30131 1.88093 2.07356 2.13919 2.07034 1.93953 2.11621 2.22737 1.82015 2.21143 2.25154 2.11785 2.07344 2.09189 2.10142 2.11592 2.06552 2.11735 2.07460 2.09123 2.11473 2.13851 2.02935 2.08424 2.09734 2.10159 1.89578 1.90179 1.93179 1.90888 1.91249 1.91287 2.09096 2.09212 2.10009 2.11509 2.09793 2.07000 2.11434 2.09104 2.07781 2.07603 2.10264 2.10448 2.07681 2.10260 2.10378 2.12982 1.96301 2.19034 2.12788 2.04013 2.11518 2.08231 2.08231 2.11857 1.83653 1.93293 1.91870 1.92612 1.92656 1.92154 1.92202 1.91924 1.84904 1.92850 1.92173 1.92184 -1.26038 2.94317 0.92113 2.17012 -1.01418 0.04852 -3.08793 -3.08435 -1.00299 1.12432 -3.09660 0.04384 -1.04007 1.08914 -3.11773 0.02247 3.13344 3.08703 -0.02116 -0.02153 -3.12972 2.84698 0.76882 -1.33585 -0.33056 -2.40872 1.76979 -0.01530 3.11332 1.85979 -2.42012 -0.27367 -1.23207 0.77120 2.91765 -3.09623 0.06083 -0.00524 -3.13136 3.09221 -0.04397 -0.00165 -3.13783 -3.09221 0.06033 0.01068 -3.11997 0.00866 -3.13654 3.13540 -0.00981 -2.07043 1.10944 1.08661 -2.01671 0.00300 3.13330 -3.12460 0.00570 -2.95217 0.16154 0.17416 -2.99532 0.00529 3.14093 3.14142 -0.00613 3.11277 -0.00929 -0.00174 -3.12380 -3.11044 0.02830 0.00383 -3.14061 -0.00508 -3.14146 3.14015 0.00377 0.06638 -3.06986 -3.11120 0.03575 -0.01243 3.13037 -3.11750 0.02530 -0.00194 3.13442 -3.13756 -0.00120 -0.00248 -3.13515 3.11988 -0.01279 -0.00163 3.14027 -3.14039 0.00150 -3.13579 0.00480 -0.00313 3.13746 3.13782 -0.00277 -0.00408 3.13851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.002639 0.000706 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.099879e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 801 A 772 A 772 1229 801 108 108 2961.1017114507 50 50 50 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 -0.0615061879 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.454839 0.000000 7.176909 4.622780 0.000000 10.186132 4.537038 4.692304 0.000000 6.466516 5.440480 2.250447 4.128086 0.000000 8.065631 2.351835 3.826706 5.985643 5.195305 0.000000 6.823770 3.510324 3.626155 6.588757 4.880592 1.354584 0.000000 10.184508 2.446804 3.780097 3.186411 4.778669 3.655532 4.654124 0.000000 9.920625 1.468098 4.431913 3.183994 4.991404 3.456800 4.495927 1.507438 0.000000 8.177845 1.353328 3.808575 4.906765 4.689744 1.357686 2.239986 3.002820 2.376148 0.000000 9.559671 3.465107 2.759262 2.862619 3.729150 4.083205 4.746854 1.407030 2.563702 3.550089 0.000000 6.027965 3.547668 3.402037 5.978885 4.025007 2.146532 1.342979 4.699534 4.322943 2.207055 4.650266 0.000000 6.978588 2.497470 3.540199 4.855097 3.862657 2.213268 2.273514 3.796895 3.119596 1.382016 3.948701 1.413209 0.000000 11.285308 3.071220 4.706261 4.330901 6.030680 4.131130 5.278385 1.401659 2.487170 3.803178 2.423919 5.626419 4.864606 0.000000 4.559186 4.961625 3.850137 6.771904 3.996233 3.555577 2.451423 5.953770 5.613066 3.645957 5.670634 1.469230 2.586618 6.960762 0.000000 10.161010 4.616922 3.006492 3.859615 4.340546 4.861585 5.445313 2.419548 3.829384 4.644878 1.403880 5.552828 5.103861 2.769708 6.486874 0.000000 8.530582 3.908831 2.343085 2.350673 2.402438 4.421066 4.763785 2.541607 3.034983 3.697941 1.490658 4.267901 3.548925 3.811471 5.003816 2.489544 0.000000 11.786365 4.331368 4.854717 5.048962 6.421471 4.901038 5.910038 2.433527 3.784117 4.839237 2.813609 6.385731 5.835502 1.389628 7.631233 2.410560 4.303353 0.000000 9.262359 2.925935 4.690981 6.804663 6.377083 1.453742 2.446478 3.978815 4.034416 2.521577 4.601773 3.537925 3.632668 3.942736 4.865514 5.109362 5.319556 4.529199 0.000000 11.257667 4.973130 4.116339 4.849278 5.689728 5.226767 5.984828 2.804646 4.309460 5.194638 2.435382 6.351667 5.935686 2.405603 7.416320 1.389922 3.781163 1.396318 5.082419 0.000000 4.024594 5.543918 4.191456 6.503013 3.533842 4.622832 3.712256 6.374298 5.938733 4.358861 5.959574 2.492439 3.049775 7.551763 1.402735 6.860992 4.976728 8.271237 6.022272 7.960326 0.000000 4.024932 6.026038 4.590327 8.069022 5.002407 4.222287 2.900246 7.014876 6.800261 4.676459 6.700744 2.503263 3.835574 7.885162 1.403360 7.335859 6.146900 8.422174 5.296681 8.167064 2.409638 0.000000 2.732429 6.935512 5.137320 7.583878 4.238975 5.915852 4.877947 7.685901 7.298948 5.741066 7.155499 3.776065 4.440539 8.872958 2.434391 7.960354 6.076838 9.522313 7.271523 9.104966 1.391702 2.790035 0.000000 2.733481 7.328209 5.467445 8.970153 5.528882 5.605055 4.286873 8.226857 8.019009 5.986330 7.785783 3.782109 5.015576 9.158615 2.433574 8.373648 7.071540 9.652658 6.677540 9.285303 2.788959 1.390734 2.426011 0.000000 7.228603 4.577020 1.344809 3.656924 1.227065 4.370217 4.281732 3.672121 4.096659 3.919452 2.580978 3.679743 3.416034 4.859597 4.061875 3.196370 1.472356 5.210322 5.415965 4.513464 3.990337 5.076687 4.943513 5.859262 0.000000 8.933847 4.410860 3.564183 1.337291 2.791515 5.373906 5.743832 3.217231 3.311744 4.400077 2.492957 5.039647 4.095691 4.528506 5.673731 3.518377 1.351418 5.164500 6.350783 4.748204 5.359258 6.935457 6.389340 7.765913 2.399121 0.000000 1.768091 7.703057 5.689915 8.740053 5.184766 6.308441 5.089658 8.504677 8.218319 6.415748 7.969252 4.259982 5.241401 9.583560 2.791104 8.638785 7.024890 10.135436 7.534701 9.696532 2.396519 2.397327 1.390420 1.391691 5.785991 7.512077 0.000000 6.181476 5.743018 1.446502 5.997312 2.661482 4.475008 3.842782 5.185058 5.754938 4.714802 4.199150 3.630665 4.235504 6.039364 3.577606 4.279029 3.685391 6.091865 5.341683 5.285902 3.939472 3.939147 4.573381 4.570447 2.378782 4.774292 4.842687 0.000000 10.691163 5.555504 5.920871 1.447610 4.920701 7.154110 7.706951 4.534878 4.250237 5.966219 4.307802 6.943891 5.754359 5.635084 7.606573 5.272619 3.633457 6.403754 8.052451 6.243182 7.121152 8.957013 8.091084 9.754951 4.746697 2.361460 9.353789 7.125463 0.000000 10.902433 2.026977 5.490254 3.499572 5.974657 4.281715 5.416748 2.152469 1.088814 3.231645 3.366124 5.287797 4.039270 2.690380 6.594446 4.519499 3.932264 4.049252 4.656972 4.798044 6.893145 7.786084 8.251972 9.015101 5.111459 3.983292 9.203219 6.833216 4.355895 0.000000 9.338380 2.086880 4.281278 2.570674 4.346817 3.844272 4.636262 2.180412 1.087331 2.589349 2.730123 4.143369 2.820039 3.412673 5.256338 4.121244 2.629561 4.602620 4.718624 4.883504 5.338119 6.553446 6.652008 7.666942 3.653052 2.584031 7.692255 5.559859 3.490401 1.771060 0.000000 6.981809 2.932527 3.930932 4.374278 3.638941 3.255757 3.315741 4.064753 3.198578 2.201611 4.147800 2.251845 1.076455 5.285623 3.005402 5.417930 3.453523 6.324541 4.637358 6.378516 2.965734 4.379036 4.300343 5.379180 3.425023 3.643443 5.329709 4.669338 5.059178 4.030122 2.552515 0.000000 11.869113 2.986944 5.606824 4.941011 6.882217 4.317266 5.594352 2.146380 2.648431 3.977016 3.401565 6.008495 5.182034 1.084947 7.420181 3.854640 4.683942 2.146931 3.945849 3.390419 8.063966 8.340354 9.425171 9.662823 5.745147 5.275532 10.132902 6.909142 6.118498 2.494744 3.700407 5.612264 0.000000 9.898843 5.489940 2.843815 4.188180 4.018388 5.512693 5.876900 3.398322 4.706330 5.341688 2.148262 5.889888 5.581674 3.853642 6.615440 1.083937 2.665548 3.392803 5.867601 2.145963 6.880995 7.397848 7.843849 8.301638 3.023879 3.654698 8.489335 3.922337 5.513563 5.454494 4.820436 5.837302 4.938570 0.000000 12.707304 5.054560 5.827588 6.030100 7.483570 5.572866 6.627151 3.413119 4.636224 5.637493 3.897605 7.236549 6.735355 2.149466 8.514838 3.395806 5.387327 1.084012 4.946198 2.158057 9.236084 9.229909 10.493229 10.485837 6.267172 6.226570 11.048594 6.990934 7.338523 4.746260 5.537540 7.278496 2.474530 4.292083 0.000000 10.096891 2.538333 4.912422 6.348727 6.569061 2.075326 3.309666 3.332673 3.470798 2.650155 4.189803 4.203898 3.960367 3.048354 5.615537 4.690869 5.128282 3.716989 1.087934 4.496382 6.644709 6.205861 7.955145 7.588592 5.511120 6.090948 8.349418 5.795438 7.605902 3.935264 4.335044 4.842025 2.912325 5.582722 4.071591 0.000000 9.216359 3.821016 4.491745 7.232832 6.424945 2.080779 2.642438 4.371310 4.737124 3.287497 4.745472 3.870655 4.227925 4.243917 5.036805 4.975772 5.509356 4.505783 1.089377 4.868409 6.258864 5.267550 7.417595 6.595188 5.441810 6.679220 7.544309 4.973887 8.557077 5.435348 5.397990 5.263991 4.420119 5.620869 4.865029 1.776695 0.000000 9.550200 3.466300 5.675840 7.685050 7.265613 2.104094 2.878484 4.911169 4.756692 3.122117 5.637693 3.995962 4.167602 4.814603 5.247614 6.190084 6.305077 5.453592 1.092055 6.112851 6.463302 5.545650 7.671907 6.910183 6.376036 7.266825 7.847157 6.217334 8.865400 5.252342 5.432361 5.161460 4.626916 6.959426 5.757813 1.781093 1.782539 0.000000 11.821920 6.018041 4.705965 5.730281 6.339968 6.079375 6.747112 3.888803 5.393544 6.177302 3.413324 7.184033 6.890915 3.391754 8.170078 2.146716 4.636077 2.157303 5.828217 1.084195 8.735997 8.812483 9.810940 9.877262 5.214476 5.604378 10.322795 5.702336 7.087377 5.861462 5.952121 7.363081 4.291315 2.468900 2.492487 5.292762 5.454141 6.839399 0.000000 4.865927 5.117465 4.115657 5.626139 3.093048 4.671076 4.038677 5.866500 5.321649 4.098916 5.475991 2.711342 2.727577 7.136386 2.160665 6.504717 4.375023 7.943129 6.117900 7.662803 1.082851 3.397714 2.133609 3.871589 3.593624 4.540569 3.371853 4.190102 6.133803 6.226455 4.585604 2.291495 7.642096 6.565434 8.947576 6.583135 6.469911 6.625310 8.501101 0.000000 4.870713 6.004621 4.823234 8.508535 5.658268 3.929177 2.586123 7.050605 6.917188 4.674874 6.838797 2.721994 4.127921 7.752216 2.156729 7.377066 6.512722 8.222865 4.765137 8.046239 3.394748 1.082487 3.872486 2.137264 5.528021 7.432093 3.375486 4.201124 9.502982 7.878907 6.838673 4.870070 8.151069 7.509394 8.937374 5.762393 4.629820 4.912104 8.646971 4.300361 0.000000 2.872089 7.544139 5.712970 7.667340 4.406340 6.773370 5.828585 8.192689 7.761300 6.441322 7.605885 4.644450 5.087599 9.453764 3.415163 8.441756 6.387186 10.126294 8.168605 9.663203 2.153367 3.872623 1.082602 3.406172 5.301774 6.496805 2.153316 5.213368 7.997816 8.674141 6.999132 4.738626 10.027237 8.266847 11.134852 8.781903 8.355295 8.601840 10.375457 2.459197 4.955062 0.000000 2.872667 8.176430 6.236562 9.974971 6.464275 6.288877 4.938278 9.078556 8.933624 6.826451 8.636787 4.654039 5.960444 9.927474 3.414736 9.126918 8.001383 10.346116 7.215694 9.966762 3.871685 2.152573 3.405828 1.082732 6.759253 8.762608 2.154153 5.213881 10.799223 9.930488 8.646562 6.400257 10.422534 9.028919 11.125959 8.188606 7.030124 7.370184 10.490942 4.954281 2.465417 4.298695 0.000000 8.386936 5.122143 3.918724 2.069281 2.472808 5.937162 6.110339 4.240411 4.160599 4.947733 3.485953 5.212543 4.349535 5.583351 5.587690 4.441433 2.127513 6.221670 7.055876 5.736317 5.013338 6.860569 5.884688 7.529291 2.595463 1.086124 7.089039 4.896474 2.484338 4.832197 3.273175 3.714110 6.307601 4.404730 7.290979 6.911849 7.384305 7.930064 6.542562 4.124106 7.496253 5.831760 8.552326 0.000000 6.581651 5.911736 2.025164 6.716539 3.712900 4.333496 3.675059 5.413768 6.085485 4.871482 4.553749 3.837845 4.618006 6.053708 3.899332 4.451791 4.366241 5.975666 4.958956 5.216959 4.566492 3.980782 5.205048 4.693274 3.244739 5.576680 5.245287 1.087498 7.936852 7.146226 6.068944 5.246544 6.884452 4.173951 6.763089 5.490481 4.400717 5.799880 5.531137 4.953996 3.963002 5.968360 5.167266 5.829115 0.000000 5.166918 5.761885 2.096059 6.257320 2.610729 4.412362 3.549743 5.615875 5.916875 4.598700 4.763285 3.081985 3.855141 6.582206 2.675208 5.096665 4.051906 6.821217 5.468420 6.145430 2.948847 3.032106 3.505968 3.574138 2.667465 4.983654 3.769253 1.088702 7.267365 7.004468 5.604140 4.227962 7.365791 4.833990 7.743696 6.040019 5.225833 6.227541 6.658710 3.353238 3.494016 4.203285 4.308416 4.940759 1.786528 0.000000 6.364166 6.648493 2.087962 6.247104 2.725978 5.534649 4.932025 5.821125 6.490578 5.694345 4.662389 4.647005 5.167693 6.680457 4.447624 4.556143 4.036390 6.603730 6.369899 5.618012 4.570883 4.758087 4.985789 5.156422 2.704492 5.004808 5.250706 1.091258 7.302183 7.548027 6.227655 5.466154 7.624181 3.949528 7.503702 6.760382 5.960315 7.274179 5.900188 4.769542 5.099069 5.465918 5.745115 5.018811 1.788906 1.786759 0.000000 10.699423 6.457854 6.122081 2.091911 4.874320 7.860450 8.293039 5.275559 5.167140 6.733347 4.792654 7.475263 6.397804 6.383922 7.984445 5.583901 3.952931 6.997667 8.802418 6.640887 7.379977 9.298640 8.214081 9.983105 4.882376 2.654508 9.481153 7.219605 1.092088 5.370211 4.386546 5.683041 6.974021 5.619323 7.949191 8.407796 9.220077 9.663167 7.382751 6.405461 9.908535 8.019916 11.018687 2.484951 8.099104 7.384137 7.235359 0.000000 10.219278 5.379969 6.108438 2.089782 4.941596 7.000043 7.490817 4.853060 4.245901 5.732975 4.755158 6.612297 5.376487 6.041002 7.210832 5.887389 3.942040 6.965291 8.008655 6.895719 6.636251 8.596334 7.587102 9.359781 4.899943 2.672412 8.897751 7.239991 1.091916 4.356149 3.331327 4.546065 6.428954 6.171597 7.917184 7.642043 8.602002 8.735698 7.808019 5.596136 9.196596 7.447274 10.426989 2.550420 8.081129 7.220880 7.499480 1.794425 0.000000 11.732514 5.869057 6.721535 2.035625 5.925949 7.687075 8.380510 4.780482 4.497247 6.489529 4.763397 7.713225 6.459260 5.684706 8.490292 5.654908 4.383612 6.453422 8.452654 6.437259 8.083859 9.844760 9.103955 10.707040 5.633375 3.238698 10.358810 7.999338 1.087744 4.347265 3.916495 5.816334 6.048766 5.999136 7.289631 7.885409 8.997646 9.238774 7.264037 7.099656 10.331453 9.037203 11.746961 3.535435 8.746582 8.199418 8.201283 1.786780 1.786714 0.000000 C22H21ClN2O4 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 0 0 0 0 0 391.6993999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;6;7;2;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.7491,.8882,.2929;-2.1052,-1.4873,-2.0207;-.2465,.3375,1.7984;-3.1855,2.7806,-.924;.4684,2.2879,.9328;-.4779,-2.5529,-.6988;.8112,-2.4207,-.3045;-3.3472,-.3312,-.2578;-2.8978,-.2949,-1.6963;-.8672,-1.5088,-1.4744;-2.7916,.487,.743;1.2261,-1.2536,-.8234;.2006,-.6373,-1.5755;-4.3256,-1.2726,.0902;2.5834,-.7488,-.5754;-3.2412,.339,2.0646;-1.7566,1.5197,.4522;-4.7565,-1.4153,1.4036;-1.2621,-3.7192,-.327;-4.2094,-.6011,2.3973;2.9281,.5642,-.929;3.5546,-1.548,.047;4.1986,1.0701,-.6706;4.8277,-1.056,.314;-.417,1.4478,1.059;-1.9987,2.5887,-.3383;5.1349,.2523,-.0478;1.0139,.2036,2.4953;-3.2844,3.9367,-1.7896;-3.7492,-.3549,-2.3723;-2.3127,.5878,-1.9429;.2183,.2999,-2.1048;-4.7458,-1.9016,-.6875;-2.8173,.9721,2.8356;-5.5149,-2.1492,1.6514;-2.3153,-3.4924,-.4785;-1.0881,-3.9422,.7251;-.9824,-4.5819,-.9354;-4.5397,-.6954,3.4257;2.197,1.2124,-1.3957;3.3144,-2.5651,.3292;4.4504,2.0872,-.9431;5.5683,-1.6818,.7959;-1.2314,3.3338,-.5273;.9726,-.7712,2.9756;1.8475,.2463,1.7963;1.1111,.9921,3.2433;-3.0742,4.8477,-1.2253;-2.5901,3.8365,-2.6263;-4.3094,3.9505,-2.1536; 0.2684751 0.0957807 0.0858267 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= 772 RedAO= T EigKep= 1.29D-06 NBF= 772 NBsUse= 765 1.00D-06 EigRej= 9.26D-07 NBFU= 765 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= 786 783 783 786 786 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1721.98608264992 -1721.98608265 1 1.715635141703e+03 -9.959338290250e+03 3.560660522254e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323322481 LenY= 11322680079 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 15503 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= 770000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 7.10D-14 1.00D-09 XBig12= 3.98D+02 1.04D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.10D-14 1.00D-09 XBig12= 5.90D+01 8.59D-01. 150 vectors produced by pass 2 Test12= 7.10D-14 1.00D-09 XBig12= 5.32D-01 6.24D-02. 150 vectors produced by pass 3 Test12= 7.10D-14 1.00D-09 XBig12= 2.66D-03 3.53D-03. 150 vectors produced by pass 4 Test12= 7.10D-14 1.00D-09 XBig12= 6.32D-06 2.35D-04. 136 vectors produced by pass 5 Test12= 7.10D-14 1.00D-09 XBig12= 1.55D-08 1.22D-05. 61 vectors produced by pass 6 Test12= 7.10D-14 1.00D-09 XBig12= 2.49D-11 4.06D-07. 3 vectors produced by pass 7 Test12= 7.10D-14 1.00D-09 XBig12= 3.26D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 950 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 447.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 519.831 67.275 442.540 46.489 -50.517 378.979 521.958 70.417 468.733 49.932 -54.078 401.969 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT92034.400S 2022-05-14T21:43:45.000 -101.55828 -19.17774 -19.17234 -19.16356 -19.11428 -14.39280 -14.33070 -10.31172 -10.26298 -10.25117 -10.23999 -10.22947 -10.22063 -10.21502 -10.20511 -10.20105 -10.19656 -10.19539 -10.18902 -10.18873 -10.18762 -10.18750 -10.18402 -10.18325 -10.17763 -10.17751 -10.17696 -10.17642 -10.16379 -9.47284 -7.23722 -7.22782 -7.22746 -1.11189 -1.09024 -1.08792 -1.04222 -1.02163 -0.89736 -0.87362 -0.86135 -0.83350 -0.81835 -0.79435 -0.76896 -0.76123 -0.75447 -0.74995 -0.73871 -0.70358 -0.69722 -0.68771 -0.63219 -0.62536 -0.62288 -0.61219 -0.59756 -0.58687 -0.56327 -0.55904 -0.54576 -0.53970 -0.51956 -0.50331 -0.49857 -0.49786 -0.48892 -0.48762 -0.48244 -0.47657 -0.47220 -0.46756 -0.46526 -0.45461 -0.44820 -0.44522 -0.43519 -0.43210 -0.43022 -0.42248 -0.41872 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1.54177 1.55030 1.55835 1.56171 1.56579 1.57042 1.57471 1.57994 1.58174 1.58481 1.59820 1.60010 1.60771 1.61301 1.61529 1.62455 1.63237 1.63578 1.63727 1.64790 1.65940 1.66820 1.67333 1.68015 1.68443 1.68753 1.69194 1.69768 1.70532 1.71162 1.71751 1.72270 1.73089 1.73863 1.74279 1.75002 1.75268 1.76070 1.76418 1.76778 1.77771 1.78517 1.79205 1.80192 1.81045 1.81912 1.82733 1.83742 1.84428 1.84642 1.86841 1.87456 1.88175 1.88445 1.88877 1.89929 1.90484 1.91337 1.91411 1.92142 1.92917 1.93595 1.93723 1.94864 1.95690 1.96180 1.96533 1.96854 1.97236 1.97700 1.98319 1.98908 1.99148 1.99392 2.01237 2.01898 2.02335 2.04033 2.04899 2.07007 2.07374 2.08110 2.08402 2.08802 2.09152 2.10520 2.11777 2.12177 2.13293 2.13797 2.14474 2.15691 2.15922 2.17123 2.18511 2.19131 2.20721 2.21671 2.22489 2.24110 2.24414 2.25894 2.27508 2.29088 2.29512 2.32666 2.33187 2.34814 2.35538 2.37714 2.39278 2.40169 2.40548 2.42538 2.43008 2.43281 2.43699 2.44594 2.45525 2.47085 2.47920 2.48327 2.49507 2.50388 2.51329 2.52739 2.53349 2.53924 2.54461 2.55130 2.56082 2.57222 2.58592 2.59276 2.60759 2.61947 2.62245 2.62486 2.63678 2.64099 2.64549 2.65549 2.66815 2.67241 2.68562 2.69160 2.70615 2.71422 2.71531 2.72394 2.73402 2.73979 2.75589 2.75897 2.76278 2.76992 2.77252 2.77996 2.78573 2.79098 2.80290 2.80945 2.81605 2.82470 2.83609 2.83975 2.84690 2.85063 2.85376 2.85862 2.86579 2.86736 2.88134 2.88783 2.89930 2.90397 2.91617 2.91965 2.93437 2.93891 2.94496 2.95760 2.96973 2.97328 2.99436 3.01319 3.01949 3.02148 3.03465 3.04503 3.05262 3.07392 3.08287 3.09048 3.10041 3.10516 3.12247 3.14957 3.15910 3.16820 3.18128 3.18604 3.19042 3.19889 3.21112 3.22712 3.23928 3.25318 3.26090 3.28752 3.30040 3.31399 3.33995 3.36266 3.36576 3.37604 3.38450 3.40185 3.42119 3.44211 3.46669 3.47221 3.49630 3.51555 3.56283 3.58140 3.60232 3.61287 3.62394 3.67198 3.68167 3.73197 3.76326 3.78421 3.79374 3.80565 3.81383 3.81656 3.83963 3.84890 3.86979 3.88534 3.90527 3.91184 3.98191 4.00339 4.02975 4.03527 4.04962 4.06967 4.08164 4.08993 4.11493 4.15876 4.16437 4.16837 4.20178 4.23260 4.27393 4.33666 4.36085 4.42896 4.49645 4.71223 4.84050 4.85717 5.01607 5.04156 5.13600 5.14652 5.17785 5.24984 5.39734 5.40802 5.44249 5.45785 5.64695 5.79626 5.80943 5.91515 9.77912 23.61061 23.64657 23.76161 23.79871 23.86924 23.88281 23.92302 23.94324 23.95493 23.96254 23.96561 23.97474 23.99542 23.99967 24.04592 24.05455 24.10025 24.10110 24.16213 24.17371 24.18178 24.21420 25.83586 26.11652 26.59839 35.55773 35.63351 49.92227 49.95072 49.98970 50.05592 215.77124 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 46 47 48 49 50 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.367810 -0.168572 0.025349 -0.101508 -0.367547 0.397668 -0.430095 0.421476 -0.556114 -0.269900 0.246768 0.448850 -0.091303 -0.055947 0.394175 -0.232380 0.273305 -0.362274 -0.279140 -0.348020 -0.751833 -0.628653 -0.557552 -0.617343 -0.302598 -0.283747 0.566936 -0.290922 -0.255805 0.206527 0.185968 0.167355 0.155630 0.160177 0.165425 0.192638 0.190456 0.192811 0.167072 0.169425 0.168398 0.181142 0.182014 0.193158 0.189069 0.214201 0.188255 0.177284 0.180853 0.181057 -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 29 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C C 0.367810 -0.168572 0.025349 -0.101508 -0.367547 0.397668 -0.430095 0.421476 -0.163619 -0.269900 0.246768 0.448850 0.076052 0.099682 0.394175 -0.072203 0.273305 -0.196848 0.296765 -0.180948 -0.582408 -0.460254 -0.376410 -0.435329 -0.302598 -0.090589 0.566936 0.300603 0.283389 -0.00000 -3.23648183e+00 7.18363132e-01 -6.94714286e-01 5.19830546e+02 6.72749719e+01 4.42540149e+02 4.64892564e+01 -5.05172928e+01 3.78978596e+02 -6.9238 -4.6283 -0.0013 -0.0007 0.0013 1.8985 10.6264 18.6515 28.0389 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6085 18.5621 28.0022 34.0866 41.4167 58.3382 59.7498 68.0098 75.0502 82.9812 91.5266 106.5159 118.7875 128.1117 141.7792 149.8697 167.5632 180.5755 181.6109 199.5659 231.4336 251.9964 276.8404 279.4343 304.7706 310.0421 318.8490 321.7322 357.3498 378.1960 381.8964 407.2615 411.3627 414.4932 436.7163 482.3003 489.5192 519.6947 525.3413 574.3639 579.7359 605.4504 627.5202 630.4737 643.9148 688.9765 701.9241 723.9347 726.6295 732.7314 758.1491 774.5535 778.8968 788.2365 799.6715 801.3196 834.3931 837.7136 852.2224 893.4222 918.0641 938.6258 955.4317 968.3392 974.2125 977.8119 989.0039 994.8416 1001.2016 1008.3954 1023.0623 1051.7368 1058.3275 1070.2477 1092.5943 1103.7693 1116.3542 1141.3199 1141.9839 1144.2678 1167.6987 1171.3380 1182.1773 1185.7109 1196.8464 1206.7826 1206.9584 1220.2363 1221.5537 1259.9026 1280.0325 1289.3411 1296.3511 1309.4159 1310.5617 1328.7150 1338.2518 1382.2396 1399.2702 1404.9694 1434.4631 1453.5349 1466.3587 1466.4260 1468.5475 1469.5800 1470.4338 1474.7120 1478.1029 1479.9532 1481.3115 1482.5920 1496.4398 1518.4227 1520.5021 1534.4197 1562.6634 1605.1840 1607.0726 1608.6948 1631.5794 1638.3939 1683.7819 3041.6231 3053.7270 3058.8184 3101.4973 3120.9864 3127.9088 3143.0546 3157.4462 3161.7141 3163.8862 3164.8131 3168.8651 3170.1264 3172.2047 3182.5939 3192.1711 3192.9879 3193.5992 3205.5092 3207.1152 3268.2497 5.4986 6.2277 3.7276 3.8096 4.5888 5.5073 4.3321 2.5897 2.0822 2.7961 3.3621 4.1393 2.4660 2.7823 3.8985 4.7592 1.8405 1.6658 2.6427 3.3576 4.9085 7.7244 6.2796 5.1118 3.5610 4.5590 4.1746 4.1629 5.7064 4.6602 3.6699 5.4157 5.1064 2.9711 4.6549 3.5130 8.0790 3.8510 3.5508 4.4099 4.3916 4.8455 6.0095 5.6001 6.6802 5.4996 2.8552 5.4677 3.3431 3.0462 3.6393 7.2305 1.9539 2.0029 3.3813 4.0139 1.2643 4.1294 1.7587 1.5469 5.9632 7.3711 1.5587 1.3393 5.7255 1.4822 1.3626 8.4049 1.9568 1.3197 4.1044 2.0491 4.1523 2.6260 3.1926 1.8619 4.9832 1.4498 1.7153 1.3336 1.2744 1.2597 1.1085 3.5503 1.6319 1.3447 1.4138 2.0064 2.2199 2.3663 1.4296 4.5695 4.3501 2.6092 8.5668 1.3736 1.9716 3.5399 1.4539 1.4791 2.4725 1.6490 1.6249 1.6315 1.2205 1.4038 1.0458 1.4142 1.0538 1.4003 1.0848 1.0673 1.1365 2.3400 2.5257 3.2608 5.2759 6.3524 6.8994 6.3293 5.5868 5.7855 7.6669 1.0306 1.0370 1.0315 1.0592 1.1093 1.1017 1.1042 1.1088 1.1050 1.1035 1.0884 1.1079 1.0931 1.0891 1.0934 1.0891 1.0982 1.0888 1.0950 1.0958 1.0989 0.0003 0.0013 0.0017 0.0026 0.0046 0.0110 0.0091 0.0071 0.0069 0.0113 0.0166 0.0277 0.0205 0.0269 0.0462 0.0630 0.0304 0.0320 0.0514 0.0788 0.1549 0.2890 0.2836 0.2352 0.1949 0.2582 0.2501 0.2539 0.4293 0.3927 0.3154 0.5292 0.5091 0.3007 0.5231 0.4815 1.1406 0.6128 0.5774 0.8572 0.8696 1.0465 1.3943 1.3115 1.6319 1.5381 0.8288 1.6883 1.0400 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Gaussian 16 14-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H21ClN2O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.6993999999997 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraoxystrobin/wate #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyraoxystrobin CONF28 water 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 46 47 48 49 50 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 801 A 772 A 772 1229 801 108 108 2961.1017114507 50 50 50 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 -0.0615061879 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.454839 0.000000 7.176909 4.622780 0.000000 10.186132 4.537038 4.692304 0.000000 6.466516 5.440480 2.250447 4.128086 0.000000 8.065631 2.351835 3.826706 5.985643 5.195305 0.000000 6.823770 3.510324 3.626155 6.588757 4.880592 1.354584 0.000000 10.184508 2.446804 3.780097 3.186411 4.778669 3.655532 4.654124 0.000000 9.920625 1.468098 4.431913 3.183994 4.991404 3.456800 4.495927 1.507438 0.000000 8.177845 1.353328 3.808575 4.906765 4.689744 1.357686 2.239986 3.002820 2.376148 0.000000 9.559671 3.465107 2.759262 2.862619 3.729150 4.083205 4.746854 1.407030 2.563702 3.550089 0.000000 6.027965 3.547668 3.402037 5.978885 4.025007 2.146532 1.342979 4.699534 4.322943 2.207055 4.650266 0.000000 6.978588 2.497470 3.540199 4.855097 3.862657 2.213268 2.273514 3.796895 3.119596 1.382016 3.948701 1.413209 0.000000 11.285308 3.071220 4.706261 4.330901 6.030680 4.131130 5.278385 1.401659 2.487170 3.803178 2.423919 5.626419 4.864606 0.000000 4.559186 4.961625 3.850137 6.771904 3.996233 3.555577 2.451423 5.953770 5.613066 3.645957 5.670634 1.469230 2.586618 6.960762 0.000000 10.161010 4.616922 3.006492 3.859615 4.340546 4.861585 5.445313 2.419548 3.829384 4.644878 1.403880 5.552828 5.103861 2.769708 6.486874 0.000000 8.530582 3.908831 2.343085 2.350673 2.402438 4.421066 4.763785 2.541607 3.034983 3.697941 1.490658 4.267901 3.548925 3.811471 5.003816 2.489544 0.000000 11.786365 4.331368 4.854717 5.048962 6.421471 4.901038 5.910038 2.433527 3.784117 4.839237 2.813609 6.385731 5.835502 1.389628 7.631233 2.410560 4.303353 0.000000 9.262359 2.925935 4.690981 6.804663 6.377083 1.453742 2.446478 3.978815 4.034416 2.521577 4.601773 3.537925 3.632668 3.942736 4.865514 5.109362 5.319556 4.529199 0.000000 11.257667 4.973130 4.116339 4.849278 5.689728 5.226767 5.984828 2.804646 4.309460 5.194638 2.435382 6.351667 5.935686 2.405603 7.416320 1.389922 3.781163 1.396318 5.082419 0.000000 4.024594 5.543918 4.191456 6.503013 3.533842 4.622832 3.712256 6.374298 5.938733 4.358861 5.959574 2.492439 3.049775 7.551763 1.402735 6.860992 4.976728 8.271237 6.022272 7.960326 0.000000 4.024932 6.026038 4.590327 8.069022 5.002407 4.222287 2.900246 7.014876 6.800261 4.676459 6.700744 2.503263 3.835574 7.885162 1.403360 7.335859 6.146900 8.422174 5.296681 8.167064 2.409638 0.000000 2.732429 6.935512 5.137320 7.583878 4.238975 5.915852 4.877947 7.685901 7.298948 5.741066 7.155499 3.776065 4.440539 8.872958 2.434391 7.960354 6.076838 9.522313 7.271523 9.104966 1.391702 2.790035 0.000000 2.733481 7.328209 5.467445 8.970153 5.528882 5.605055 4.286873 8.226857 8.019009 5.986330 7.785783 3.782109 5.015576 9.158615 2.433574 8.373648 7.071540 9.652658 6.677540 9.285303 2.788959 1.390734 2.426011 0.000000 7.228603 4.577020 1.344809 3.656924 1.227065 4.370217 4.281732 3.672121 4.096659 3.919452 2.580978 3.679743 3.416034 4.859597 4.061875 3.196370 1.472356 5.210322 5.415965 4.513464 3.990337 5.076687 4.943513 5.859262 0.000000 8.933847 4.410860 3.564183 1.337291 2.791515 5.373906 5.743832 3.217231 3.311744 4.400077 2.492957 5.039647 4.095691 4.528506 5.673731 3.518377 1.351418 5.164500 6.350783 4.748204 5.359258 6.935457 6.389340 7.765913 2.399121 0.000000 1.768091 7.703057 5.689915 8.740053 5.184766 6.308441 5.089658 8.504677 8.218319 6.415748 7.969252 4.259982 5.241401 9.583560 2.791104 8.638785 7.024890 10.135436 7.534701 9.696532 2.396519 2.397327 1.390420 1.391691 5.785991 7.512077 0.000000 6.181476 5.743018 1.446502 5.997312 2.661482 4.475008 3.842782 5.185058 5.754938 4.714802 4.199150 3.630665 4.235504 6.039364 3.577606 4.279029 3.685391 6.091865 5.341683 5.285902 3.939472 3.939147 4.573381 4.570447 2.378782 4.774292 4.842687 0.000000 10.691163 5.555504 5.920871 1.447610 4.920701 7.154110 7.706951 4.534878 4.250237 5.966219 4.307802 6.943891 5.754359 5.635084 7.606573 5.272619 3.633457 6.403754 8.052451 6.243182 7.121152 8.957013 8.091084 9.754951 4.746697 2.361460 9.353789 7.125463 0.000000 10.902433 2.026977 5.490254 3.499572 5.974657 4.281715 5.416748 2.152469 1.088814 3.231645 3.366124 5.287797 4.039270 2.690380 6.594446 4.519499 3.932264 4.049252 4.656972 4.798044 6.893145 7.786084 8.251972 9.015101 5.111459 3.983292 9.203219 6.833216 4.355895 0.000000 9.338380 2.086880 4.281278 2.570674 4.346817 3.844272 4.636262 2.180412 1.087331 2.589349 2.730123 4.143369 2.820039 3.412673 5.256338 4.121244 2.629561 4.602620 4.718624 4.883504 5.338119 6.553446 6.652008 7.666942 3.653052 2.584031 7.692255 5.559859 3.490401 1.771060 0.000000 6.981809 2.932527 3.930932 4.374278 3.638941 3.255757 3.315741 4.064753 3.198578 2.201611 4.147800 2.251845 1.076455 5.285623 3.005402 5.417930 3.453523 6.324541 4.637358 6.378516 2.965734 4.379036 4.300343 5.379180 3.425023 3.643443 5.329709 4.669338 5.059178 4.030122 2.552515 0.000000 11.869113 2.986944 5.606824 4.941011 6.882217 4.317266 5.594352 2.146380 2.648431 3.977016 3.401565 6.008495 5.182034 1.084947 7.420181 3.854640 4.683942 2.146931 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8.349418 5.795438 7.605902 3.935264 4.335044 4.842025 2.912325 5.582722 4.071591 0.000000 9.216359 3.821016 4.491745 7.232832 6.424945 2.080779 2.642438 4.371310 4.737124 3.287497 4.745472 3.870655 4.227925 4.243917 5.036805 4.975772 5.509356 4.505783 1.089377 4.868409 6.258864 5.267550 7.417595 6.595188 5.441810 6.679220 7.544309 4.973887 8.557077 5.435348 5.397990 5.263991 4.420119 5.620869 4.865029 1.776695 0.000000 9.550200 3.466300 5.675840 7.685050 7.265613 2.104094 2.878484 4.911169 4.756692 3.122117 5.637693 3.995962 4.167602 4.814603 5.247614 6.190084 6.305077 5.453592 1.092055 6.112851 6.463302 5.545650 7.671907 6.910183 6.376036 7.266825 7.847157 6.217334 8.865400 5.252342 5.432361 5.161460 4.626916 6.959426 5.757813 1.781093 1.782539 0.000000 11.821920 6.018041 4.705965 5.730281 6.339968 6.079375 6.747112 3.888803 5.393544 6.177302 3.413324 7.184033 6.890915 3.391754 8.170078 2.146716 4.636077 2.157303 5.828217 1.084195 8.735997 8.812483 9.810940 9.877262 5.214476 5.604378 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8.552326 0.000000 6.581651 5.911736 2.025164 6.716539 3.712900 4.333496 3.675059 5.413768 6.085485 4.871482 4.553749 3.837845 4.618006 6.053708 3.899332 4.451791 4.366241 5.975666 4.958956 5.216959 4.566492 3.980782 5.205048 4.693274 3.244739 5.576680 5.245287 1.087498 7.936852 7.146226 6.068944 5.246544 6.884452 4.173951 6.763089 5.490481 4.400717 5.799880 5.531137 4.953996 3.963002 5.968360 5.167266 5.829115 0.000000 5.166918 5.761885 2.096059 6.257320 2.610729 4.412362 3.549743 5.615875 5.916875 4.598700 4.763285 3.081985 3.855141 6.582206 2.675208 5.096665 4.051906 6.821217 5.468420 6.145430 2.948847 3.032106 3.505968 3.574138 2.667465 4.983654 3.769253 1.088702 7.267365 7.004468 5.604140 4.227962 7.365791 4.833990 7.743696 6.040019 5.225833 6.227541 6.658710 3.353238 3.494016 4.203285 4.308416 4.940759 1.786528 0.000000 6.364166 6.648493 2.087962 6.247104 2.725978 5.534649 4.932025 5.821125 6.490578 5.694345 4.662389 4.647005 5.167693 6.680457 4.447624 4.556143 4.036390 6.603730 6.369899 5.618012 4.570883 4.758087 4.985789 5.156422 2.704492 5.004808 5.250706 1.091258 7.302183 7.548027 6.227655 5.466154 7.624181 3.949528 7.503702 6.760382 5.960315 7.274179 5.900188 4.769542 5.099069 5.465918 5.745115 5.018811 1.788906 1.786759 0.000000 10.699423 6.457854 6.122081 2.091911 4.874320 7.860450 8.293039 5.275559 5.167140 6.733347 4.792654 7.475263 6.397804 6.383922 7.984445 5.583901 3.952931 6.997667 8.802418 6.640887 7.379977 9.298640 8.214081 9.983105 4.882376 2.654508 9.481153 7.219605 1.092088 5.370211 4.386546 5.683041 6.974021 5.619323 7.949191 8.407796 9.220077 9.663167 7.382751 6.405461 9.908535 8.019916 11.018687 2.484951 8.099104 7.384137 7.235359 0.000000 10.219278 5.379969 6.108438 2.089782 4.941596 7.000043 7.490817 4.853060 4.245901 5.732975 4.755158 6.612297 5.376487 6.041002 7.210832 5.887389 3.942040 6.965291 8.008655 6.895719 6.636251 8.596334 7.587102 9.359781 4.899943 2.672412 8.897751 7.239991 1.091916 4.356149 3.331327 4.546065 6.428954 6.171597 7.917184 7.642043 8.602002 8.735698 7.808019 5.596136 9.196596 7.447274 10.426989 2.550420 8.081129 7.220880 7.499480 1.794425 0.000000 11.732514 5.869057 6.721535 2.035625 5.925949 7.687075 8.380510 4.780482 4.497247 6.489529 4.763397 7.713225 6.459260 5.684706 8.490292 5.654908 4.383612 6.453422 8.452654 6.437259 8.083859 9.844760 9.103955 10.707040 5.633375 3.238698 10.358810 7.999338 1.087744 4.347265 3.916495 5.816334 6.048766 5.999136 7.289631 7.885409 8.997646 9.238774 7.264037 7.099656 10.331453 9.037203 11.746961 3.535435 8.746582 8.199418 8.201283 1.786780 1.786714 0.000000 C22H21ClN2O4 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 0 0 0 0 0 391.6993999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;6;7;2;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.7491,.8882,.2929;-2.1052,-1.4873,-2.0207;-.2465,.3375,1.7984;-3.1855,2.7806,-.924;.4684,2.2879,.9328;-.4779,-2.5529,-.6988;.8112,-2.4207,-.3045;-3.3472,-.3312,-.2578;-2.8978,-.2949,-1.6963;-.8672,-1.5088,-1.4744;-2.7916,.487,.743;1.2261,-1.2536,-.8234;.2006,-.6373,-1.5755;-4.3256,-1.2726,.0902;2.5834,-.7488,-.5754;-3.2412,.339,2.0646;-1.7566,1.5197,.4522;-4.7565,-1.4153,1.4036;-1.2621,-3.7192,-.327;-4.2094,-.6011,2.3973;2.9281,.5642,-.929;3.5546,-1.548,.047;4.1986,1.0701,-.6706;4.8277,-1.056,.314;-.417,1.4478,1.059;-1.9987,2.5887,-.3383;5.1349,.2523,-.0478;1.0139,.2036,2.4953;-3.2844,3.9367,-1.7896;-3.7492,-.3549,-2.3723;-2.3127,.5878,-1.9429;.2183,.2999,-2.1048;-4.7458,-1.9016,-.6875;-2.8173,.9721,2.8356;-5.5149,-2.1492,1.6514;-2.3153,-3.4924,-.4785;-1.0881,-3.9422,.7251;-.9824,-4.5819,-.9354;-4.5397,-.6954,3.4257;2.197,1.2124,-1.3957;3.3144,-2.5651,.3292;4.4504,2.0872,-.9431;5.5683,-1.6818,.7959;-1.2314,3.3338,-.5273;.9726,-.7712,2.9756;1.8475,.2463,1.7963;1.1111,.9921,3.2433;-3.0742,4.8477,-1.2253;-2.5901,3.8365,-2.6263;-4.3094,3.9505,-2.1536; 0.2684751 0.0957807 0.0858267 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= 772 RedAO= T EigKep= 1.29D-06 NBF= 772 NBsUse= 765 1.00D-06 EigRej= 9.26D-07 NBFU= 765 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= 786 783 783 786 786 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1721.98608264999 -1721.98608265 1 1.715635141211e+03 -9.959338288696e+03 3.560660521192e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323322481 LenY= 11322680079 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. PT723.400S 2022-05-14T21:45:19.000 -101.55828 -19.17774 -19.17234 -19.16356 -19.11428 -14.39280 -14.33070 -10.31172 -10.26298 -10.25117 -10.23999 -10.22947 -10.22063 -10.21502 -10.20511 -10.20105 -10.19656 -10.19539 -10.18902 -10.18873 -10.18762 -10.18750 -10.18402 -10.18325 -10.17763 -10.17751 -10.17696 -10.17642 -10.16379 -9.47284 -7.23722 -7.22782 -7.22746 -1.11189 -1.09024 -1.08792 -1.04222 -1.02163 -0.89736 -0.87362 -0.86135 -0.83350 -0.81835 -0.79435 -0.76896 -0.76123 -0.75447 -0.74995 -0.73871 -0.70358 -0.69722 -0.68771 -0.63219 -0.62536 -0.62288 -0.61219 -0.59756 -0.58687 -0.56327 -0.55904 -0.54576 -0.53970 -0.51956 -0.50331 -0.49857 -0.49786 -0.48892 -0.48762 -0.48244 -0.47657 -0.47220 -0.46756 -0.46526 -0.45461 -0.44820 -0.44522 -0.43519 -0.43210 -0.43022 -0.42248 -0.41872 -0.41053 -0.40790 -0.40398 -0.40012 -0.39391 -0.37996 -0.37520 -0.37236 -0.36835 -0.36278 -0.36136 -0.35983 -0.35066 -0.34615 -0.34256 -0.32447 -0.32092 -0.31404 -0.29951 -0.29722 -0.28382 -0.27100 -0.26807 -0.26119 -0.24337 -0.23611 -0.22492 -0.04965 -0.04339 -0.02942 -0.02587 -0.02107 0.00272 0.00749 0.00973 0.01536 0.01739 0.02075 0.02642 0.02907 0.03408 0.03433 0.03960 0.04276 0.04460 0.04624 0.05132 0.05485 0.05819 0.06076 0.06232 0.06714 0.06786 0.06993 0.07408 0.07487 0.07952 0.08158 0.08756 0.08904 0.09319 0.09510 0.09615 0.09873 0.10133 0.10375 0.10707 0.10950 0.11286 0.11849 0.12086 0.12350 0.12738 0.12862 0.13047 0.13293 0.13533 0.13800 0.14118 0.14374 0.14557 0.14777 0.15086 0.15175 0.15777 0.15984 0.16200 0.16418 0.16463 0.16596 0.16768 0.17060 0.17524 0.17907 0.18302 0.18401 0.18483 0.18804 0.19264 0.19523 0.19683 0.19875 0.20184 0.20343 0.20478 0.20771 0.20885 0.21194 0.21519 0.21575 0.21735 0.21807 0.22084 0.22347 0.22456 0.22574 0.22852 0.22988 0.23125 0.23392 0.23605 0.23863 0.24416 0.24491 0.24724 0.24920 0.25186 0.25393 0.25542 0.25878 0.25990 0.26291 0.26485 0.26919 0.27013 0.27154 0.27522 0.27719 0.27942 0.28291 0.28517 0.28621 0.29220 0.29390 0.29690 0.29932 0.30253 0.30625 0.30752 0.30934 0.31437 0.31897 0.32201 0.32340 0.32843 0.33049 0.33536 0.33757 0.34093 0.34192 0.34582 0.35000 0.35396 0.36017 0.36188 0.36328 0.36681 0.37101 0.37611 0.37771 0.37922 0.38393 0.38529 0.39231 0.40122 0.40261 0.40737 0.41011 0.41547 0.42254 0.42367 0.43046 0.43395 0.44044 0.44449 0.44720 0.45376 0.45548 0.46207 0.46333 0.46910 0.47628 0.48389 0.48886 0.49078 0.49776 0.50093 0.50501 0.50879 0.51634 0.51805 0.52910 0.53124 0.53491 0.54361 0.54526 0.55452 0.55775 0.56189 0.56356 0.57254 0.57484 0.57630 0.58171 0.58797 0.58967 0.59371 0.59907 0.60100 0.60611 0.61688 0.61941 0.62477 0.62871 0.63371 0.64124 0.64245 0.65238 0.65621 0.66306 0.66889 0.66969 0.67351 0.67973 0.68150 0.68656 0.69184 0.69337 0.69800 0.70053 0.70629 0.70771 0.71249 0.71770 0.72203 0.72509 0.72643 0.73164 0.73501 0.74470 0.74515 0.74790 0.75072 0.75331 0.75564 0.76096 0.76389 0.77061 0.77548 0.77893 0.78247 0.79276 0.79753 0.79781 0.80385 0.80563 0.81230 0.82681 0.83043 0.83362 0.84092 0.84637 0.84934 0.85369 0.86164 0.86267 0.86695 0.87004 0.87549 0.87929 0.88049 0.89055 0.89425 0.89805 0.90647 0.91060 0.91722 0.91929 0.93076 0.93456 0.93658 0.94759 0.95360 0.95728 0.96481 0.97326 0.98570 0.98618 0.99002 0.99741 1.00254 1.00811 1.01275 1.02293 1.02576 1.03449 1.04468 1.04695 1.05899 1.06626 1.07050 1.07511 1.07895 1.08108 1.08761 1.09196 1.09374 1.09996 1.10940 1.11057 1.11907 1.12543 1.13528 1.13918 1.15685 1.16340 1.16733 1.17472 1.17814 1.18358 1.19202 1.19560 1.21163 1.21918 1.22551 1.24397 1.25267 1.26272 1.27341 1.28548 1.29174 1.29572 1.30109 1.31069 1.31637 1.32653 1.33055 1.33610 1.34799 1.35223 1.36400 1.38358 1.39542 1.40287 1.42218 1.42517 1.42755 1.44414 1.44447 1.44758 1.46459 1.47540 1.48580 1.49470 1.50494 1.50881 1.51440 1.51651 1.52110 1.53149 1.53268 1.54177 1.55030 1.55835 1.56171 1.56579 1.57042 1.57471 1.57994 1.58174 1.58481 1.59820 1.60010 1.60771 1.61301 1.61529 1.62455 1.63237 1.63578 1.63727 1.64790 1.65940 1.66820 1.67333 1.68015 1.68443 1.68753 1.69194 1.69768 1.70532 1.71162 1.71751 1.72270 1.73089 1.73863 1.74279 1.75002 1.75268 1.76070 1.76418 1.76778 1.77771 1.78517 1.79205 1.80192 1.81045 1.81912 1.82733 1.83742 1.84428 1.84642 1.86841 1.87456 1.88175 1.88445 1.88877 1.89929 1.90484 1.91337 1.91411 1.92142 1.92917 1.93595 1.93723 1.94864 1.95690 1.96180 1.96533 1.96854 1.97236 1.97700 1.98319 1.98908 1.99148 1.99392 2.01237 2.01898 2.02335 2.04033 2.04899 2.07007 2.07374 2.08110 2.08402 2.08802 2.09152 2.10520 2.11777 2.12177 2.13293 2.13797 2.14474 2.15691 2.15922 2.17123 2.18511 2.19131 2.20721 2.21671 2.22489 2.24110 2.24414 2.25894 2.27508 2.29088 2.29512 2.32666 2.33187 2.34814 2.35538 2.37714 2.39278 2.40169 2.40548 2.42538 2.43008 2.43281 2.43699 2.44594 2.45525 2.47085 2.47920 2.48327 2.49507 2.50388 2.51329 2.52739 2.53349 2.53924 2.54461 2.55130 2.56082 2.57222 2.58592 2.59276 2.60759 2.61947 2.62245 2.62486 2.63678 2.64099 2.64549 2.65549 2.66815 2.67241 2.68562 2.69160 2.70615 2.71422 2.71531 2.72394 2.73402 2.73979 2.75589 2.75897 2.76278 2.76992 2.77252 2.77996 2.78573 2.79098 2.80290 2.80945 2.81605 2.82470 2.83609 2.83975 2.84690 2.85063 2.85376 2.85862 2.86579 2.86736 2.88134 2.88783 2.89930 2.90397 2.91617 2.91965 2.93437 2.93891 2.94496 2.95760 2.96973 2.97328 2.99436 3.01319 3.01949 3.02148 3.03465 3.04503 3.05262 3.07392 3.08287 3.09048 3.10041 3.10516 3.12247 3.14957 3.15910 3.16820 3.18128 3.18604 3.19042 3.19889 3.21112 3.22712 3.23928 3.25318 3.26090 3.28752 3.30040 3.31399 3.33995 3.36266 3.36576 3.37604 3.38450 3.40185 3.42119 3.44211 3.46669 3.47221 3.49630 3.51555 3.56283 3.58140 3.60232 3.61287 3.62394 3.67198 3.68167 3.73197 3.76326 3.78421 3.79374 3.80565 3.81383 3.81656 3.83963 3.84890 3.86979 3.88534 3.90527 3.91184 3.98191 4.00339 4.02975 4.03527 4.04962 4.06967 4.08164 4.08993 4.11493 4.15876 4.16437 4.16837 4.20178 4.23260 4.27393 4.33666 4.36085 4.42896 4.49645 4.71223 4.84050 4.85717 5.01607 5.04156 5.13600 5.14652 5.17785 5.24984 5.39734 5.40802 5.44249 5.45785 5.64695 5.79626 5.80943 5.91515 9.77912 23.61061 23.64657 23.76161 23.79871 23.86924 23.88281 23.92302 23.94324 23.95493 23.96254 23.96561 23.97474 23.99542 23.99967 24.04592 24.05455 24.10025 24.10110 24.16213 24.17371 24.18178 24.21420 25.83586 26.11652 26.59839 35.55773 35.63351 49.92227 49.95072 49.98970 50.05592 215.77124 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 46 47 48 49 50 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.367810 -0.168572 0.025349 -0.101508 -0.367547 0.397668 -0.430095 0.421476 -0.556113 -0.269900 0.246768 0.448850 -0.091303 -0.055947 0.394175 -0.232380 0.273306 -0.362274 -0.279140 -0.348020 -0.751833 -0.628653 -0.557552 -0.617343 -0.302598 -0.283747 0.566936 -0.290922 -0.255805 0.206527 0.185968 0.167355 0.155630 0.160177 0.165425 0.192638 0.190456 0.192811 0.167072 0.169425 0.168398 0.181142 0.182014 0.193158 0.189069 0.214201 0.188255 0.177284 0.180853 0.181057 -0.00000 -8.2263 1.8259 -1.7658 8.6095 -182.7583 -156.0034 -164.7234 -7.6589 7.2876 -18.7340 -14.9299 11.8250 3.1049 -7.6589 7.2876 -18.7340 -205.8995 52.8643 31.3733 -87.3334 -31.6949 -6.7284 -38.0807 35.9665 -46.2030 18.2447 -12730.8740 -2940.2751 -1771.0739 -77.5384 160.8986 -178.4049 -189.0948 44.8285 -72.2158 -2270.2977 -2177.2275 -824.6983 -203.3934 121.6930 -57.4973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-05-14T00:00:00.000 0 Wavefunction pyraoxystrobin CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1721.9860826 RMSD=3.823e-09 Dipole=-2.3780386,2.4061574,0.1697549 Quadrupole=-11.2831007,16.530752,-5.2476512,7.2704244,2.4594207,9.2589756 PG=C01 [X(C22H21Cl1N2O4)] 0 5.9207289194 -3.0627392695 1.0981650881 0 -1.3803810151 1.8353397252 -2.3798497249 0 -0.9742626358 -1.0731105487 1.1903150874 0 -1.8397362748 3.4958629942 1.8173359641 0 0.4582743026 0.1247184841 2.4463227581 0 -0.7577561308 -0.424191228 -2.5747490425 0 0.2329601612 -1.2783146775 -2.2228219513 0 -2.9624354949 1.6474708052 -0.5227933286 0 -1.9464068318 2.5219930347 -1.212188175 0 -0.5338900909 0.8217317853 -2.083962052 0 -2.7198618793 1.0084445275 0.7070585312 0 1.0792540842 -0.5546426614 -1.4720362972 0 0.6398738234 0.7834549119 -1.3554146047 0 -4.1789919824 1.4262195158 -1.1828583426 0 2.2755222935 -1.1612599246 -0.8723736085 0 -3.7112717618 0.1699582151 1.2408432732 0 -1.4578278 1.2016022743 1.4764877297 0 -5.1492999937 0.5873114133 -0.6482545406 0 -1.8645886503 -0.8599288811 -3.4104651193 0 -4.9120258957 -0.0441166694 0.5743260914 0 3.0224004336 -0.4603155868 0.0860190888 0 2.681692722 -2.4603999334 -1.2139566201 0 4.1384190737 -1.0323492974 0.6894387356 0 3.7931837751 -3.0465387443 -0.6179954399 0 -0.5593651324 0.0708416743 1.7628056706 0 -1.0930684599 2.3992325176 1.985372626 0 4.5096558599 -2.3234700594 0.331027521 0 -0.1975007369 -2.261574555 1.4670122627 0 -1.2980179026 4.7206333078 2.3669300647 0 -2.4171378096 3.4089512815 -1.6331798145 0 -1.1308949059 2.829883436 -0.5622393045 0 1.0912249096 1.6004520311 -0.8191751037 0 -4.3558447083 1.9203528793 -2.1324184282 0 -3.5273367515 -0.3190495081 2.1905583168 0 -6.083787195 0.4302817195 -1.1747109288 0 -2.6718265278 -0.1358102854 -3.323179993 0 -2.2113245922 -1.8315783103 -3.0605882282 0 -1.5528823484 -0.9363286301 -4.4542975412 0 -5.6615847807 -0.6963693317 1.008152898 0 2.7262919351 0.5376800723 0.3841628729 0 2.1230536479 -3.0224226233 -1.9514050181 0 4.7030118944 -0.4831016557 1.4321297057 0 4.0961639536 -4.0501029407 -0.8888657091 0 -0.1732869316 2.5131933226 2.5516595081 0 -0.657043636 -3.0479033693 0.872740382 0 0.8408505449 -2.1211886981 1.1713947061 0 -0.2553121918 -2.5048974849 2.5292252442 0 -1.1508201392 4.6163139306 3.4440121968 0 -0.3548559947 4.9652498166 1.8740933742 0 -2.0374212705 5.4920651354 2.1635512023 Gaussian 16 14-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H21ClN2O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.6993999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;6;7;2;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9207,-3.0627,1.0982;-1.3804,1.8353,-2.3798;-.9743,-1.0731,1.1903;-1.8397,3.4959,1.8173;.4583,.1247,2.4463;-.7578,-.4242,-2.5747;.233,-1.2783,-2.2228;-2.9624,1.6475,-.5228;-1.9464,2.522,-1.2122;-.5339,.8217,-2.084;-2.7199,1.0084,.7071;1.0793,-.5546,-1.472;.6399,.7835,-1.3554;-4.179,1.4262,-1.1829;2.2755,-1.1613,-.8724;-3.7113,.17,1.2408;-1.4578,1.2016,1.4765;-5.1493,.5873,-.6483;-1.8646,-.8599,-3.4105;-4.912,-.0441,.5743;3.0224,-.4603,.086;2.6817,-2.4604,-1.214;4.1384,-1.0323,.6894;3.7932,-3.0465,-.618;-.5594,.0708,1.7628;-1.0931,2.3992,1.9854;4.5097,-2.3235,.331;-.1975,-2.2616,1.467;-1.298,4.7206,2.3669;-2.4171,3.409,-1.6332;-1.1309,2.8299,-.5622;1.0912,1.6005,-.8192;-4.3558,1.9204,-2.1324;-3.5273,-.3191,2.1906;-6.0838,.4303,-1.1747;-2.6718,-.1358,-3.3232;-2.2113,-1.8316,-3.0606;-1.5529,-.9363,-4.4543;-5.6616,-.6964,1.0082;2.7263,.5377,.3842;2.1231,-3.0224,-1.9514;4.703,-.4831,1.4321;4.0962,-4.0501,-.8889;-.1733,2.5132,2.5517;-.657,-3.0479,.8727;.8409,-2.1212,1.1714;-.2553,-2.5049,2.5292;-1.1508,4.6163,3.444;-.3549,4.9653,1.8741;-2.0374,5.4921,2.1636; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraoxystrobin/wate #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 pyraoxystrobin CONF28 water 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 46 47 48 49 50 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 801 A 772 A 772 1229 801 108 108 2961.1017114507 50 50 50 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 -0.0615061879 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.454839 0.000000 7.176909 4.622780 0.000000 10.186132 4.537038 4.692304 0.000000 6.466516 5.440480 2.250447 4.128086 0.000000 8.065631 2.351835 3.826706 5.985643 5.195305 0.000000 6.823770 3.510324 3.626155 6.588757 4.880592 1.354584 0.000000 10.184508 2.446804 3.780097 3.186411 4.778669 3.655532 4.654124 0.000000 9.920625 1.468098 4.431913 3.183994 4.991404 3.456800 4.495927 1.507438 0.000000 8.177845 1.353328 3.808575 4.906765 4.689744 1.357686 2.239986 3.002820 2.376148 0.000000 9.559671 3.465107 2.759262 2.862619 3.729150 4.083205 4.746854 1.407030 2.563702 3.550089 0.000000 6.027965 3.547668 3.402037 5.978885 4.025007 2.146532 1.342979 4.699534 4.322943 2.207055 4.650266 0.000000 6.978588 2.497470 3.540199 4.855097 3.862657 2.213268 2.273514 3.796895 3.119596 1.382016 3.948701 1.413209 0.000000 11.285308 3.071220 4.706261 4.330901 6.030680 4.131130 5.278385 1.401659 2.487170 3.803178 2.423919 5.626419 4.864606 0.000000 4.559186 4.961625 3.850137 6.771904 3.996233 3.555577 2.451423 5.953770 5.613066 3.645957 5.670634 1.469230 2.586618 6.960762 0.000000 10.161010 4.616922 3.006492 3.859615 4.340546 4.861585 5.445313 2.419548 3.829384 4.644878 1.403880 5.552828 5.103861 2.769708 6.486874 0.000000 8.530582 3.908831 2.343085 2.350673 2.402438 4.421066 4.763785 2.541607 3.034983 3.697941 1.490658 4.267901 3.548925 3.811471 5.003816 2.489544 0.000000 11.786365 4.331368 4.854717 5.048962 6.421471 4.901038 5.910038 2.433527 3.784117 4.839237 2.813609 6.385731 5.835502 1.389628 7.631233 2.410560 4.303353 0.000000 9.262359 2.925935 4.690981 6.804663 6.377083 1.453742 2.446478 3.978815 4.034416 2.521577 4.601773 3.537925 3.632668 3.942736 4.865514 5.109362 5.319556 4.529199 0.000000 11.257667 4.973130 4.116339 4.849278 5.689728 5.226767 5.984828 2.804646 4.309460 5.194638 2.435382 6.351667 5.935686 2.405603 7.416320 1.389922 3.781163 1.396318 5.082419 0.000000 4.024594 5.543918 4.191456 6.503013 3.533842 4.622832 3.712256 6.374298 5.938733 4.358861 5.959574 2.492439 3.049775 7.551763 1.402735 6.860992 4.976728 8.271237 6.022272 7.960326 0.000000 4.024932 6.026038 4.590327 8.069022 5.002407 4.222287 2.900246 7.014876 6.800261 4.676459 6.700744 2.503263 3.835574 7.885162 1.403360 7.335859 6.146900 8.422174 5.296681 8.167064 2.409638 0.000000 2.732429 6.935512 5.137320 7.583878 4.238975 5.915852 4.877947 7.685901 7.298948 5.741066 7.155499 3.776065 4.440539 8.872958 2.434391 7.960354 6.076838 9.522313 7.271523 9.104966 1.391702 2.790035 0.000000 2.733481 7.328209 5.467445 8.970153 5.528882 5.605055 4.286873 8.226857 8.019009 5.986330 7.785783 3.782109 5.015576 9.158615 2.433574 8.373648 7.071540 9.652658 6.677540 9.285303 2.788959 1.390734 2.426011 0.000000 7.228603 4.577020 1.344809 3.656924 1.227065 4.370217 4.281732 3.672121 4.096659 3.919452 2.580978 3.679743 3.416034 4.859597 4.061875 3.196370 1.472356 5.210322 5.415965 4.513464 3.990337 5.076687 4.943513 5.859262 0.000000 8.933847 4.410860 3.564183 1.337291 2.791515 5.373906 5.743832 3.217231 3.311744 4.400077 2.492957 5.039647 4.095691 4.528506 5.673731 3.518377 1.351418 5.164500 6.350783 4.748204 5.359258 6.935457 6.389340 7.765913 2.399121 0.000000 1.768091 7.703057 5.689915 8.740053 5.184766 6.308441 5.089658 8.504677 8.218319 6.415748 7.969252 4.259982 5.241401 9.583560 2.791104 8.638785 7.024890 10.135436 7.534701 9.696532 2.396519 2.397327 1.390420 1.391691 5.785991 7.512077 0.000000 6.181476 5.743018 1.446502 5.997312 2.661482 4.475008 3.842782 5.185058 5.754938 4.714802 4.199150 3.630665 4.235504 6.039364 3.577606 4.279029 3.685391 6.091865 5.341683 5.285902 3.939472 3.939147 4.573381 4.570447 2.378782 4.774292 4.842687 0.000000 10.691163 5.555504 5.920871 1.447610 4.920701 7.154110 7.706951 4.534878 4.250237 5.966219 4.307802 6.943891 5.754359 5.635084 7.606573 5.272619 3.633457 6.403754 8.052451 6.243182 7.121152 8.957013 8.091084 9.754951 4.746697 2.361460 9.353789 7.125463 0.000000 10.902433 2.026977 5.490254 3.499572 5.974657 4.281715 5.416748 2.152469 1.088814 3.231645 3.366124 5.287797 4.039270 2.690380 6.594446 4.519499 3.932264 4.049252 4.656972 4.798044 6.893145 7.786084 8.251972 9.015101 5.111459 3.983292 9.203219 6.833216 4.355895 0.000000 9.338380 2.086880 4.281278 2.570674 4.346817 3.844272 4.636262 2.180412 1.087331 2.589349 2.730123 4.143369 2.820039 3.412673 5.256338 4.121244 2.629561 4.602620 4.718624 4.883504 5.338119 6.553446 6.652008 7.666942 3.653052 2.584031 7.692255 5.559859 3.490401 1.771060 0.000000 6.981809 2.932527 3.930932 4.374278 3.638941 3.255757 3.315741 4.064753 3.198578 2.201611 4.147800 2.251845 1.076455 5.285623 3.005402 5.417930 3.453523 6.324541 4.637358 6.378516 2.965734 4.379036 4.300343 5.379180 3.425023 3.643443 5.329709 4.669338 5.059178 4.030122 2.552515 0.000000 11.869113 2.986944 5.606824 4.941011 6.882217 4.317266 5.594352 2.146380 2.648431 3.977016 3.401565 6.008495 5.182034 1.084947 7.420181 3.854640 4.683942 2.146931 3.945849 3.390419 8.063966 8.340354 9.425171 9.662823 5.745147 5.275532 10.132902 6.909142 6.118498 2.494744 3.700407 5.612264 0.000000 9.898843 5.489940 2.843815 4.188180 4.018388 5.512693 5.876900 3.398322 4.706330 5.341688 2.148262 5.889888 5.581674 3.853642 6.615440 1.083937 2.665548 3.392803 5.867601 2.145963 6.880995 7.397848 7.843849 8.301638 3.023879 3.654698 8.489335 3.922337 5.513563 5.454494 4.820436 5.837302 4.938570 0.000000 12.707304 5.054560 5.827588 6.030100 7.483570 5.572866 6.627151 3.413119 4.636224 5.637493 3.897605 7.236549 6.735355 2.149466 8.514838 3.395806 5.387327 1.084012 4.946198 2.158057 9.236084 9.229909 10.493229 10.485837 6.267172 6.226570 11.048594 6.990934 7.338523 4.746260 5.537540 7.278496 2.474530 4.292083 0.000000 10.096891 2.538333 4.912422 6.348727 6.569061 2.075326 3.309666 3.332673 3.470798 2.650155 4.189803 4.203898 3.960367 3.048354 5.615537 4.690869 5.128282 3.716989 1.087934 4.496382 6.644709 6.205861 7.955145 7.588592 5.511120 6.090948 8.349418 5.795438 7.605902 3.935264 4.335044 4.842025 2.912325 5.582722 4.071591 0.000000 9.216359 3.821016 4.491745 7.232832 6.424945 2.080779 2.642438 4.371310 4.737124 3.287497 4.745472 3.870655 4.227925 4.243917 5.036805 4.975772 5.509356 4.505783 1.089377 4.868409 6.258864 5.267550 7.417595 6.595188 5.441810 6.679220 7.544309 4.973887 8.557077 5.435348 5.397990 5.263991 4.420119 5.620869 4.865029 1.776695 0.000000 9.550200 3.466300 5.675840 7.685050 7.265613 2.104094 2.878484 4.911169 4.756692 3.122117 5.637693 3.995962 4.167602 4.814603 5.247614 6.190084 6.305077 5.453592 1.092055 6.112851 6.463302 5.545650 7.671907 6.910183 6.376036 7.266825 7.847157 6.217334 8.865400 5.252342 5.432361 5.161460 4.626916 6.959426 5.757813 1.781093 1.782539 0.000000 11.821920 6.018041 4.705965 5.730281 6.339968 6.079375 6.747112 3.888803 5.393544 6.177302 3.413324 7.184033 6.890915 3.391754 8.170078 2.146716 4.636077 2.157303 5.828217 1.084195 8.735997 8.812483 9.810940 9.877262 5.214476 5.604378 10.322795 5.702336 7.087377 5.861462 5.952121 7.363081 4.291315 2.468900 2.492487 5.292762 5.454141 6.839399 0.000000 4.865927 5.117465 4.115657 5.626139 3.093048 4.671076 4.038677 5.866500 5.321649 4.098916 5.475991 2.711342 2.727577 7.136386 2.160665 6.504717 4.375023 7.943129 6.117900 7.662803 1.082851 3.397714 2.133609 3.871589 3.593624 4.540569 3.371853 4.190102 6.133803 6.226455 4.585604 2.291495 7.642096 6.565434 8.947576 6.583135 6.469911 6.625310 8.501101 0.000000 4.870713 6.004621 4.823234 8.508535 5.658268 3.929177 2.586123 7.050605 6.917188 4.674874 6.838797 2.721994 4.127921 7.752216 2.156729 7.377066 6.512722 8.222865 4.765137 8.046239 3.394748 1.082487 3.872486 2.137264 5.528021 7.432093 3.375486 4.201124 9.502982 7.878907 6.838673 4.870070 8.151069 7.509394 8.937374 5.762393 4.629820 4.912104 8.646971 4.300361 0.000000 2.872089 7.544139 5.712970 7.667340 4.406340 6.773370 5.828585 8.192689 7.761300 6.441322 7.605885 4.644450 5.087599 9.453764 3.415163 8.441756 6.387186 10.126294 8.168605 9.663203 2.153367 3.872623 1.082602 3.406172 5.301774 6.496805 2.153316 5.213368 7.997816 8.674141 6.999132 4.738626 10.027237 8.266847 11.134852 8.781903 8.355295 8.601840 10.375457 2.459197 4.955062 0.000000 2.872667 8.176430 6.236562 9.974971 6.464275 6.288877 4.938278 9.078556 8.933624 6.826451 8.636787 4.654039 5.960444 9.927474 3.414736 9.126918 8.001383 10.346116 7.215694 9.966762 3.871685 2.152573 3.405828 1.082732 6.759253 8.762608 2.154153 5.213881 10.799223 9.930488 8.646562 6.400257 10.422534 9.028919 11.125959 8.188606 7.030124 7.370184 10.490942 4.954281 2.465417 4.298695 0.000000 8.386936 5.122143 3.918724 2.069281 2.472808 5.937162 6.110339 4.240411 4.160599 4.947733 3.485953 5.212543 4.349535 5.583351 5.587690 4.441433 2.127513 6.221670 7.055876 5.736317 5.013338 6.860569 5.884688 7.529291 2.595463 1.086124 7.089039 4.896474 2.484338 4.832197 3.273175 3.714110 6.307601 4.404730 7.290979 6.911849 7.384305 7.930064 6.542562 4.124106 7.496253 5.831760 8.552326 0.000000 6.581651 5.911736 2.025164 6.716539 3.712900 4.333496 3.675059 5.413768 6.085485 4.871482 4.553749 3.837845 4.618006 6.053708 3.899332 4.451791 4.366241 5.975666 4.958956 5.216959 4.566492 3.980782 5.205048 4.693274 3.244739 5.576680 5.245287 1.087498 7.936852 7.146226 6.068944 5.246544 6.884452 4.173951 6.763089 5.490481 4.400717 5.799880 5.531137 4.953996 3.963002 5.968360 5.167266 5.829115 0.000000 5.166918 5.761885 2.096059 6.257320 2.610729 4.412362 3.549743 5.615875 5.916875 4.598700 4.763285 3.081985 3.855141 6.582206 2.675208 5.096665 4.051906 6.821217 5.468420 6.145430 2.948847 3.032106 3.505968 3.574138 2.667465 4.983654 3.769253 1.088702 7.267365 7.004468 5.604140 4.227962 7.365791 4.833990 7.743696 6.040019 5.225833 6.227541 6.658710 3.353238 3.494016 4.203285 4.308416 4.940759 1.786528 0.000000 6.364166 6.648493 2.087962 6.247104 2.725978 5.534649 4.932025 5.821125 6.490578 5.694345 4.662389 4.647005 5.167693 6.680457 4.447624 4.556143 4.036390 6.603730 6.369899 5.618012 4.570883 4.758087 4.985789 5.156422 2.704492 5.004808 5.250706 1.091258 7.302183 7.548027 6.227655 5.466154 7.624181 3.949528 7.503702 6.760382 5.960315 7.274179 5.900188 4.769542 5.099069 5.465918 5.745115 5.018811 1.788906 1.786759 0.000000 10.699423 6.457854 6.122081 2.091911 4.874320 7.860450 8.293039 5.275559 5.167140 6.733347 4.792654 7.475263 6.397804 6.383922 7.984445 5.583901 3.952931 6.997667 8.802418 6.640887 7.379977 9.298640 8.214081 9.983105 4.882376 2.654508 9.481153 7.219605 1.092088 5.370211 4.386546 5.683041 6.974021 5.619323 7.949191 8.407796 9.220077 9.663167 7.382751 6.405461 9.908535 8.019916 11.018687 2.484951 8.099104 7.384137 7.235359 0.000000 10.219278 5.379969 6.108438 2.089782 4.941596 7.000043 7.490817 4.853060 4.245901 5.732975 4.755158 6.612297 5.376487 6.041002 7.210832 5.887389 3.942040 6.965291 8.008655 6.895719 6.636251 8.596334 7.587102 9.359781 4.899943 2.672412 8.897751 7.239991 1.091916 4.356149 3.331327 4.546065 6.428954 6.171597 7.917184 7.642043 8.602002 8.735698 7.808019 5.596136 9.196596 7.447274 10.426989 2.550420 8.081129 7.220880 7.499480 1.794425 0.000000 11.732514 5.869057 6.721535 2.035625 5.925949 7.687075 8.380510 4.780482 4.497247 6.489529 4.763397 7.713225 6.459260 5.684706 8.490292 5.654908 4.383612 6.453422 8.452654 6.437259 8.083859 9.844760 9.103955 10.707040 5.633375 3.238698 10.358810 7.999338 1.087744 4.347265 3.916495 5.816334 6.048766 5.999136 7.289631 7.885409 8.997646 9.238774 7.264037 7.099656 10.331453 9.037203 11.746961 3.535435 8.746582 8.199418 8.201283 1.786780 1.786714 0.000000 C22H21ClN2O4 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 0 0 0 0 0 391.6993999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;6;7;2;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.7491,.8882,.2929;-2.1052,-1.4873,-2.0207;-.2465,.3375,1.7984;-3.1855,2.7806,-.924;.4684,2.2879,.9328;-.4779,-2.5529,-.6988;.8112,-2.4207,-.3045;-3.3472,-.3312,-.2578;-2.8978,-.2949,-1.6963;-.8672,-1.5088,-1.4744;-2.7916,.487,.743;1.2261,-1.2536,-.8234;.2006,-.6373,-1.5755;-4.3256,-1.2726,.0902;2.5834,-.7488,-.5754;-3.2412,.339,2.0646;-1.7566,1.5197,.4522;-4.7565,-1.4153,1.4036;-1.2621,-3.7192,-.327;-4.2094,-.6011,2.3973;2.9281,.5642,-.929;3.5546,-1.548,.047;4.1986,1.0701,-.6706;4.8277,-1.056,.314;-.417,1.4478,1.059;-1.9987,2.5887,-.3383;5.1349,.2523,-.0478;1.0139,.2036,2.4953;-3.2844,3.9367,-1.7896;-3.7492,-.3549,-2.3723;-2.3127,.5878,-1.9429;.2183,.2999,-2.1048;-4.7458,-1.9016,-.6875;-2.8173,.9721,2.8356;-5.5149,-2.1492,1.6514;-2.3153,-3.4924,-.4785;-1.0881,-3.9422,.7251;-.9824,-4.5819,-.9354;-4.5397,-.6954,3.4257;2.197,1.2124,-1.3957;3.3144,-2.5651,.3292;4.4504,2.0872,-.9431;5.5683,-1.6818,.7959;-1.2314,3.3338,-.5273;.9726,-.7712,2.9756;1.8475,.2463,1.7963;1.1111,.9921,3.2433;-3.0742,4.8477,-1.2253;-2.5901,3.8365,-2.6263;-4.3094,3.9505,-2.1536; 0.2684751 0.0957807 0.0858267 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= 772 RedAO= T EigKep= 1.29D-06 NBF= 772 NBsUse= 765 1.00D-06 EigRej= 9.26D-07 NBFU= 765 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= 786 783 783 786 786 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1721.98608264999 -1721.98608265015 -0.000000000152 -1721.98608265 2 1.715635141583e+03 -9.959338290272e+03 3.560660522396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323322481 LenY= 11322680079 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 4.2114 294.40 0.0014 0.000 108 109 0.70293 -1721.83131663 2 Singlet-A 4.4646 277.71 0.3937 0.000 106 109 0.20407 107 109 0.40959 108 110 0.51454 3 Singlet-A 4.5090 274.97 0.2221 0.000 106 109 0.19840 107 109 0.48737 108 110 -0.43764 108 112 -0.10107 4 Singlet-A 4.6186 268.45 0.0346 0.000 103 110 0.19070 104 110 -0.13644 106 110 -0.13332 107 110 -0.25543 108 110 -0.14858 108 111 0.29100 108 112 0.48939 5 Singlet-A 4.6426 267.06 0.0972 0.000 104 109 0.14244 106 109 0.61241 107 109 -0.24253 107 111 0.10868 6 Singlet-A 4.7126 263.09 0.0451 0.000 103 110 0.10128 106 110 0.15617 107 110 0.61315 108 112 0.25738 7 Singlet-A 4.7850 259.11 0.0047 0.000 106 111 0.14916 108 111 0.60591 108 112 -0.28080 8 Singlet-A 4.8272 256.85 0.0102 0.000 104 109 -0.11435 105 109 -0.19710 105 113 0.13948 106 111 -0.16948 107 111 0.57925 107 112 -0.11302 9 Singlet-A 4.9002 253.02 0.0448 0.000 106 110 0.65832 107 110 -0.19801 10 Singlet-A 4.9807 248.93 0.0093 0.000 104 109 -0.15847 105 109 0.38291 106 111 0.22001 107 111 0.25476 107 113 0.38540 PT35079.500S 2022-05-14T22:58:37.000 -101.55828 -19.17774 -19.17234 -19.16356 -19.11428 -14.39280 -14.33070 -10.31172 -10.26298 -10.25117 -10.23999 -10.22947 -10.22063 -10.21502 -10.20511 -10.20105 -10.19656 -10.19539 -10.18902 -10.18873 -10.18762 -10.18750 -10.18402 -10.18325 -10.17763 -10.17751 -10.17696 -10.17642 -10.16379 -9.47284 -7.23722 -7.22782 -7.22746 -1.11189 -1.09024 -1.08792 -1.04222 -1.02163 -0.89736 -0.87362 -0.86135 -0.83350 -0.81835 -0.79435 -0.76896 -0.76123 -0.75447 -0.74995 -0.73871 -0.70358 -0.69722 -0.68771 -0.63219 -0.62536 -0.62288 -0.61219 -0.59756 -0.58687 -0.56327 -0.55904 -0.54576 -0.53970 -0.51956 -0.50331 -0.49857 -0.49786 -0.48892 -0.48762 -0.48244 -0.47657 -0.47220 -0.46756 -0.46526 -0.45461 -0.44820 -0.44522 -0.43519 -0.43210 -0.43022 -0.42248 -0.41872 -0.41053 -0.40790 -0.40398 -0.40012 -0.39391 -0.37996 -0.37520 -0.37236 -0.36835 -0.36278 -0.36136 -0.35983 -0.35066 -0.34615 -0.34256 -0.32447 -0.32092 -0.31404 -0.29951 -0.29722 -0.28382 -0.27100 -0.26807 -0.26119 -0.24337 -0.23611 -0.22492 -0.04965 -0.04339 -0.02942 -0.02587 -0.02107 0.00272 0.00749 0.00973 0.01536 0.01739 0.02075 0.02642 0.02907 0.03408 0.03433 0.03960 0.04276 0.04460 0.04624 0.05132 0.05485 0.05819 0.06076 0.06232 0.06714 0.06786 0.06993 0.07408 0.07487 0.07952 0.08158 0.08756 0.08904 0.09319 0.09510 0.09615 0.09873 0.10133 0.10375 0.10707 0.10950 0.11286 0.11849 0.12086 0.12350 0.12738 0.12862 0.13047 0.13293 0.13533 0.13800 0.14118 0.14374 0.14557 0.14777 0.15086 0.15175 0.15777 0.15984 0.16200 0.16418 0.16463 0.16596 0.16768 0.17060 0.17524 0.17907 0.18302 0.18401 0.18483 0.18804 0.19264 0.19523 0.19683 0.19875 0.20184 0.20343 0.20478 0.20771 0.20885 0.21194 0.21519 0.21575 0.21735 0.21807 0.22084 0.22347 0.22456 0.22574 0.22852 0.22988 0.23125 0.23392 0.23605 0.23863 0.24416 0.24491 0.24724 0.24920 0.25186 0.25393 0.25542 0.25878 0.25990 0.26291 0.26485 0.26919 0.27013 0.27154 0.27522 0.27719 0.27942 0.28291 0.28517 0.28621 0.29220 0.29390 0.29690 0.29932 0.30253 0.30625 0.30752 0.30934 0.31437 0.31897 0.32201 0.32340 0.32843 0.33049 0.33536 0.33757 0.34093 0.34192 0.34582 0.35000 0.35396 0.36017 0.36188 0.36328 0.36681 0.37101 0.37611 0.37771 0.37922 0.38393 0.38529 0.39231 0.40122 0.40261 0.40737 0.41011 0.41547 0.42254 0.42367 0.43046 0.43395 0.44044 0.44449 0.44720 0.45376 0.45548 0.46207 0.46333 0.46910 0.47628 0.48389 0.48886 0.49078 0.49776 0.50093 0.50501 0.50879 0.51634 0.51805 0.52910 0.53124 0.53491 0.54361 0.54526 0.55452 0.55775 0.56189 0.56356 0.57254 0.57484 0.57630 0.58171 0.58797 0.58967 0.59371 0.59907 0.60100 0.60611 0.61688 0.61941 0.62477 0.62871 0.63371 0.64124 0.64245 0.65238 0.65621 0.66306 0.66889 0.66969 0.67351 0.67973 0.68150 0.68656 0.69184 0.69337 0.69800 0.70053 0.70629 0.70771 0.71249 0.71770 0.72203 0.72509 0.72643 0.73164 0.73501 0.74470 0.74515 0.74790 0.75072 0.75331 0.75564 0.76096 0.76389 0.77061 0.77548 0.77893 0.78247 0.79276 0.79753 0.79781 0.80385 0.80563 0.81230 0.82681 0.83043 0.83362 0.84092 0.84637 0.84934 0.85369 0.86164 0.86267 0.86695 0.87004 0.87549 0.87929 0.88049 0.89055 0.89425 0.89805 0.90647 0.91060 0.91722 0.91929 0.93076 0.93456 0.93658 0.94759 0.95360 0.95728 0.96481 0.97326 0.98570 0.98618 0.99002 0.99741 1.00254 1.00811 1.01275 1.02293 1.02576 1.03449 1.04468 1.04695 1.05899 1.06626 1.07050 1.07511 1.07895 1.08108 1.08761 1.09196 1.09374 1.09996 1.10940 1.11057 1.11907 1.12543 1.13528 1.13918 1.15685 1.16340 1.16733 1.17472 1.17814 1.18358 1.19202 1.19560 1.21163 1.21918 1.22551 1.24397 1.25267 1.26272 1.27341 1.28548 1.29174 1.29572 1.30109 1.31069 1.31637 1.32653 1.33055 1.33610 1.34799 1.35223 1.36400 1.38358 1.39542 1.40287 1.42218 1.42517 1.42755 1.44414 1.44447 1.44758 1.46459 1.47540 1.48580 1.49470 1.50494 1.50881 1.51440 1.51651 1.52110 1.53149 1.53268 1.54177 1.55030 1.55835 1.56171 1.56579 1.57042 1.57471 1.57994 1.58174 1.58481 1.59820 1.60010 1.60771 1.61301 1.61529 1.62455 1.63237 1.63578 1.63727 1.64790 1.65940 1.66820 1.67333 1.68015 1.68443 1.68753 1.69194 1.69768 1.70532 1.71162 1.71751 1.72270 1.73089 1.73863 1.74279 1.75002 1.75268 1.76070 1.76418 1.76778 1.77771 1.78517 1.79205 1.80192 1.81045 1.81912 1.82733 1.83742 1.84428 1.84642 1.86841 1.87456 1.88175 1.88445 1.88877 1.89929 1.90484 1.91337 1.91411 1.92142 1.92917 1.93595 1.93723 1.94864 1.95690 1.96180 1.96533 1.96854 1.97236 1.97700 1.98319 1.98908 1.99148 1.99392 2.01237 2.01898 2.02335 2.04033 2.04899 2.07007 2.07374 2.08110 2.08402 2.08802 2.09152 2.10520 2.11777 2.12177 2.13293 2.13797 2.14474 2.15691 2.15922 2.17123 2.18511 2.19131 2.20721 2.21671 2.22489 2.24110 2.24414 2.25894 2.27508 2.29088 2.29512 2.32666 2.33187 2.34814 2.35538 2.37714 2.39278 2.40169 2.40548 2.42538 2.43008 2.43281 2.43699 2.44594 2.45525 2.47085 2.47920 2.48327 2.49507 2.50388 2.51329 2.52739 2.53349 2.53924 2.54461 2.55130 2.56082 2.57222 2.58592 2.59276 2.60759 2.61947 2.62245 2.62486 2.63678 2.64099 2.64549 2.65549 2.66815 2.67241 2.68562 2.69160 2.70615 2.71422 2.71531 2.72394 2.73402 2.73979 2.75589 2.75897 2.76278 2.76992 2.77252 2.77996 2.78573 2.79098 2.80290 2.80945 2.81605 2.82470 2.83609 2.83975 2.84690 2.85063 2.85376 2.85862 2.86579 2.86736 2.88134 2.88783 2.89930 2.90397 2.91617 2.91965 2.93437 2.93891 2.94496 2.95760 2.96973 2.97328 2.99436 3.01319 3.01949 3.02148 3.03465 3.04503 3.05262 3.07392 3.08287 3.09048 3.10041 3.10516 3.12247 3.14957 3.15910 3.16820 3.18128 3.18604 3.19042 3.19889 3.21112 3.22712 3.23928 3.25318 3.26090 3.28752 3.30040 3.31399 3.33995 3.36266 3.36576 3.37604 3.38450 3.40185 3.42119 3.44211 3.46669 3.47221 3.49630 3.51555 3.56283 3.58140 3.60232 3.61287 3.62394 3.67198 3.68167 3.73197 3.76326 3.78421 3.79374 3.80565 3.81383 3.81656 3.83963 3.84890 3.86979 3.88534 3.90527 3.91184 3.98191 4.00339 4.02975 4.03527 4.04962 4.06967 4.08164 4.08993 4.11493 4.15876 4.16437 4.16837 4.20178 4.23260 4.27393 4.33666 4.36085 4.42896 4.49645 4.71223 4.84050 4.85717 5.01607 5.04156 5.13600 5.14652 5.17785 5.24984 5.39734 5.40802 5.44249 5.45785 5.64695 5.79626 5.80943 5.91515 9.77912 23.61061 23.64657 23.76161 23.79871 23.86924 23.88281 23.92302 23.94324 23.95493 23.96254 23.96561 23.97474 23.99542 23.99967 24.04592 24.05455 24.10025 24.10110 24.16213 24.17371 24.18178 24.21420 25.83586 26.11652 26.59839 35.55773 35.63351 49.92227 49.95072 49.98970 50.05592 215.77124 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 46 47 48 49 50 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.367810 -0.168572 0.025349 -0.101508 -0.367547 0.397668 -0.430095 0.421476 -0.556114 -0.269900 0.246768 0.448850 -0.091303 -0.055947 0.394175 -0.232380 0.273305 -0.362274 -0.279140 -0.348020 -0.751833 -0.628653 -0.557552 -0.617343 -0.302598 -0.283747 0.566936 -0.290922 -0.255805 0.206527 0.185968 0.167355 0.155630 0.160177 0.165425 0.192638 0.190456 0.192811 0.167072 0.169425 0.168398 0.181142 0.182014 0.193158 0.189069 0.214201 0.188255 0.177284 0.180853 0.181057 -0.00000 -8.2263 1.8259 -1.7658 8.6095 -182.7583 -156.0034 -164.7234 -7.6589 7.2876 -18.7340 -14.9299 11.8250 3.1049 -7.6589 7.2876 -18.7340 -205.8995 52.8643 31.3733 -87.3334 -31.6949 -6.7284 -38.0807 35.9665 -46.2030 18.2447 -12730.8740 -2940.2751 -1771.0739 -77.5384 160.8986 -178.4049 -189.0948 44.8285 -72.2158 -2270.2977 -2177.2275 -824.6983 -203.3934 121.6930 -57.4973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-05-14T00:00:00.000 0 Electronic spectrum pyraoxystrobin CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1721.9860827 RMSD=2.158e-09 PG=C01 [X(C22H21Cl1N2O4)] 0 5.9207289194 -3.0627392695 1.0981650881 0 -1.3803810151 1.8353397252 -2.3798497249 0 -0.9742626358 -1.0731105487 1.1903150874 0 -1.8397362748 3.4958629942 1.8173359641 0 0.4582743026 0.1247184841 2.4463227581 0 -0.7577561308 -0.424191228 -2.5747490425 0 0.2329601612 -1.2783146775 -2.2228219513 0 -2.9624354949 1.6474708052 -0.5227933286 0 -1.9464068318 2.5219930347 -1.212188175 0 -0.5338900909 0.8217317853 -2.083962052 0 -2.7198618793 1.0084445275 0.7070585312 0 1.0792540842 -0.5546426614 -1.4720362972 0 0.6398738234 0.7834549119 -1.3554146047 0 -4.1789919824 1.4262195158 -1.1828583426 0 2.2755222935 -1.1612599246 -0.8723736085 0 -3.7112717618 0.1699582151 1.2408432732 0 -1.4578278 1.2016022743 1.4764877297 0 -5.1492999937 0.5873114133 -0.6482545406 0 -1.8645886503 -0.8599288811 -3.4104651193 0 -4.9120258957 -0.0441166694 0.5743260914 0 3.0224004336 -0.4603155868 0.0860190888 0 2.681692722 -2.4603999334 -1.2139566201 0 4.1384190737 -1.0323492974 0.6894387356 0 3.7931837751 -3.0465387443 -0.6179954399 0 -0.5593651324 0.0708416743 1.7628056706 0 -1.0930684599 2.3992325176 1.985372626 0 4.5096558599 -2.3234700594 0.331027521 0 -0.1975007369 -2.261574555 1.4670122627 0 -1.2980179026 4.7206333078 2.3669300647 0 -2.4171378096 3.4089512815 -1.6331798145 0 -1.1308949059 2.829883436 -0.5622393045 0 1.0912249096 1.6004520311 -0.8191751037 0 -4.3558447083 1.9203528793 -2.1324184282 0 -3.5273367515 -0.3190495081 2.1905583168 0 -6.083787195 0.4302817195 -1.1747109288 0 -2.6718265278 -0.1358102854 -3.323179993 0 -2.2113245922 -1.8315783103 -3.0605882282 0 -1.5528823484 -0.9363286301 -4.4542975412 0 -5.6615847807 -0.6963693317 1.008152898 0 2.7262919351 0.5376800723 0.3841628729 0 2.1230536479 -3.0224226233 -1.9514050181 0 4.7030118944 -0.4831016557 1.4321297057 0 4.0961639536 -4.0501029407 -0.8888657091 0 -0.1732869316 2.5131933226 2.5516595081 0 -0.657043636 -3.0479033693 0.872740382 0 0.8408505449 -2.1211886981 1.1713947061 0 -0.2553121918 -2.5048974849 2.5292252442 0 -1.1508201392 4.6163139306 3.4440121968 0 -0.3548559947 4.9652498166 1.8740933742 0 -2.0374212705 5.4920651354 2.1635512023 Gaussian 16 14-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H21ClN2O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.6993999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;6;7;2;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9207,-3.0627,1.0982;-1.3804,1.8353,-2.3798;-.9743,-1.0731,1.1903;-1.8397,3.4959,1.8173;.4583,.1247,2.4463;-.7578,-.4242,-2.5747;.233,-1.2783,-2.2228;-2.9624,1.6475,-.5228;-1.9464,2.522,-1.2122;-.5339,.8217,-2.084;-2.7199,1.0084,.7071;1.0793,-.5546,-1.472;.6399,.7835,-1.3554;-4.179,1.4262,-1.1829;2.2755,-1.1613,-.8724;-3.7113,.17,1.2408;-1.4578,1.2016,1.4765;-5.1493,.5873,-.6483;-1.8646,-.8599,-3.4105;-4.912,-.0441,.5743;3.0224,-.4603,.086;2.6817,-2.4604,-1.214;4.1384,-1.0323,.6894;3.7932,-3.0465,-.618;-.5594,.0708,1.7628;-1.0931,2.3992,1.9854;4.5097,-2.3235,.331;-.1975,-2.2616,1.467;-1.298,4.7206,2.3669;-2.4171,3.409,-1.6332;-1.1309,2.8299,-.5622;1.0912,1.6005,-.8192;-4.3558,1.9204,-2.1324;-3.5273,-.3191,2.1906;-6.0838,.4303,-1.1747;-2.6718,-.1358,-3.3232;-2.2113,-1.8316,-3.0606;-1.5529,-.9363,-4.4543;-5.6616,-.6964,1.0082;2.7263,.5377,.3842;2.1231,-3.0224,-1.9514;4.703,-.4831,1.4321;4.0962,-4.0501,-.8889;-.1733,2.5132,2.5517;-.657,-3.0479,.8727;.8409,-2.1212,1.1714;-.2553,-2.5049,2.5292;-1.1508,4.6163,3.444;-.3549,4.9653,1.8741;-2.0374,5.4921,2.1636; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraoxystrobin/wate #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyraoxystrobin CONF28 water 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 46 47 48 49 50 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1502 A 1328 A 1328 1930 1502 108 108 2961.1017114507 50 50 50 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 -0.0615061879 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.454839 0.000000 7.176909 4.622780 0.000000 10.186132 4.537038 4.692304 0.000000 6.466516 5.440480 2.250447 4.128086 0.000000 8.065631 2.351835 3.826706 5.985643 5.195305 0.000000 6.823770 3.510324 3.626155 6.588757 4.880592 1.354584 0.000000 10.184508 2.446804 3.780097 3.186411 4.778669 3.655532 4.654124 0.000000 9.920625 1.468098 4.431913 3.183994 4.991404 3.456800 4.495927 1.507438 0.000000 8.177845 1.353328 3.808575 4.906765 4.689744 1.357686 2.239986 3.002820 2.376148 0.000000 9.559671 3.465107 2.759262 2.862619 3.729150 4.083205 4.746854 1.407030 2.563702 3.550089 0.000000 6.027965 3.547668 3.402037 5.978885 4.025007 2.146532 1.342979 4.699534 4.322943 2.207055 4.650266 0.000000 6.978588 2.497470 3.540199 4.855097 3.862657 2.213268 2.273514 3.796895 3.119596 1.382016 3.948701 1.413209 0.000000 11.285308 3.071220 4.706261 4.330901 6.030680 4.131130 5.278385 1.401659 2.487170 3.803178 2.423919 5.626419 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6.171597 7.917184 7.642043 8.602002 8.735698 7.808019 5.596136 9.196596 7.447274 10.426989 2.550420 8.081129 7.220880 7.499480 1.794425 0.000000 11.732514 5.869057 6.721535 2.035625 5.925949 7.687075 8.380510 4.780482 4.497247 6.489529 4.763397 7.713225 6.459260 5.684706 8.490292 5.654908 4.383612 6.453422 8.452654 6.437259 8.083859 9.844760 9.103955 10.707040 5.633375 3.238698 10.358810 7.999338 1.087744 4.347265 3.916495 5.816334 6.048766 5.999136 7.289631 7.885409 8.997646 9.238774 7.264037 7.099656 10.331453 9.037203 11.746961 3.535435 8.746582 8.199418 8.201283 1.786780 1.786714 0.000000 C22H21ClN2O4 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 0 0 0 0 0 391.6993999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;6;7;2;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.7491,.8882,.2929;-2.1052,-1.4873,-2.0207;-.2465,.3375,1.7984;-3.1855,2.7806,-.924;.4684,2.2879,.9328;-.4779,-2.5529,-.6988;.8112,-2.4207,-.3045;-3.3472,-.3312,-.2578;-2.8978,-.2949,-1.6963;-.8672,-1.5088,-1.4744;-2.7916,.487,.743;1.2261,-1.2536,-.8234;.2006,-.6373,-1.5755;-4.3256,-1.2726,.0902;2.5834,-.7488,-.5754;-3.2412,.339,2.0646;-1.7566,1.5197,.4522;-4.7565,-1.4153,1.4036;-1.2621,-3.7192,-.327;-4.2094,-.6011,2.3973;2.9281,.5642,-.929;3.5546,-1.548,.047;4.1986,1.0701,-.6706;4.8277,-1.056,.314;-.417,1.4478,1.059;-1.9987,2.5887,-.3383;5.1349,.2523,-.0478;1.0139,.2036,2.4953;-3.2844,3.9367,-1.7896;-3.7492,-.3549,-2.3723;-2.3127,.5878,-1.9429;.2183,.2999,-2.1048;-4.7458,-1.9016,-.6875;-2.8173,.9721,2.8356;-5.5149,-2.1492,1.6514;-2.3153,-3.4924,-.4785;-1.0881,-3.9422,.7251;-.9824,-4.5819,-.9354;-4.5397,-.6954,3.4257;2.197,1.2124,-1.3957;3.3144,-2.5651,.3292;4.4504,2.0872,-.9431;5.5683,-1.6818,.7959;-1.2314,3.3338,-.5273;.9726,-.7712,2.9756;1.8475,.2463,1.7963;1.1111,.9921,3.2433;-3.0742,4.8477,-1.2253;-2.5901,3.8365,-2.6263;-4.3094,3.9505,-2.1536; 0.2684751 0.0957807 0.0858267 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= 1328 RedAO= T EigKep= 1.00D-06 NBF= 1328 NBsUse= 1320 1.00D-06 EigRej= 6.61D-07 NBFU= 1320 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= 1454 1448 1448 1454 1454 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1721.99213932517 -1722.07846473777 -0.086325412604 -1722.07850016497 -0.000035427197 -1722.07887833382 -0.000378168847 -1722.07892275103 -0.000044417211 -1722.07892851623 -0.000005765205 -1722.07892891014 -0.000000393904 -1722.07892894105 -0.000000030908 -1722.07892894557 -0.000000004520 -1722.07892894561 -0.000000000042 -1722.07892894562 -0.000000000008 -1722.07892894571 -0.000000000095 -1722.07892895 12 1.715223491517e+03 -9.959409886837e+03 3.561050922731e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320083197 LenY= 11317825691 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. PT33256.400S 2022-05-15T00:08:00.000 -101.55625 -19.17725 -19.17143 -19.16263 -19.11225 -14.39117 -14.32912 -10.30807 -10.26035 -10.24885 -10.23791 -10.22736 -10.21860 -10.21288 -10.20311 -10.19916 -10.19488 -10.19369 -10.18729 -10.18640 -10.18581 -10.18565 -10.18230 -10.18160 -10.17606 -10.17597 -10.17542 -10.17489 -10.16167 -9.47097 -7.23464 -7.22631 -7.22596 -1.10793 -1.08701 -1.08431 -1.03848 -1.01779 -0.89452 -0.87158 -0.85873 -0.83097 -0.81606 -0.79172 -0.76688 -0.75925 -0.75242 -0.74796 -0.73647 -0.70158 -0.69524 -0.68569 -0.63012 -0.62369 -0.62113 -0.61057 -0.59585 -0.58479 -0.56153 -0.55733 -0.54385 -0.53785 -0.51793 -0.50142 -0.49744 -0.49610 -0.48765 -0.48562 -0.48080 -0.47544 -0.47093 -0.46618 -0.46390 -0.45320 -0.44660 -0.44372 -0.43360 -0.43035 -0.42852 -0.42089 -0.41709 -0.40984 -0.40639 -0.40296 -0.39903 -0.39315 -0.37905 -0.37455 -0.37060 -0.36708 -0.36166 -0.36025 -0.35905 -0.34956 -0.34521 -0.34168 -0.32341 -0.31996 -0.31335 -0.29826 -0.29610 -0.28308 -0.27050 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4.28299 4.29530 4.29696 4.30662 4.30997 4.31677 4.32272 4.33369 4.33680 4.33873 4.34641 4.35015 4.35966 4.36406 4.36848 4.37311 4.38301 4.38578 4.39092 4.40013 4.40769 4.41006 4.41653 4.41846 4.42911 4.43227 4.44399 4.45581 4.46177 4.46825 4.46900 4.47967 4.48129 4.48192 4.48798 4.49969 4.50473 4.50925 4.51188 4.51743 4.52554 4.53263 4.54295 4.54517 4.55203 4.55550 4.56672 4.56801 4.58511 4.58939 4.59245 4.59617 4.60180 4.61594 4.61893 4.64546 4.64926 4.65798 4.66708 4.68134 4.69491 4.71664 4.72414 4.72717 4.73852 4.74855 4.75960 4.79202 4.81712 4.83800 4.84939 4.85911 4.87510 4.88823 4.90442 4.92314 4.92582 4.93168 4.95720 4.98930 5.00154 5.02366 5.03503 5.06224 5.08011 5.08150 5.12410 5.13090 5.15388 5.15679 5.16156 5.17626 5.17763 5.20400 5.21239 5.22540 5.23133 5.25328 5.26854 5.28249 5.30907 5.32140 5.34724 5.35835 5.37137 5.38503 5.41577 5.42812 5.45482 5.45901 5.47825 5.49796 5.50148 5.51177 5.55427 5.56322 5.57674 5.57798 5.61133 5.65284 5.65527 5.66484 5.67538 5.68465 5.72334 5.72557 5.75169 5.77910 5.79748 5.81249 5.81789 5.83643 5.84237 5.84540 5.86248 5.87639 5.87892 5.90188 5.90669 5.92098 5.94105 5.94578 5.95425 5.95662 5.96965 5.98132 5.99966 6.06002 6.06156 6.08661 6.10933 6.15951 6.16321 6.19549 6.21224 6.22504 6.29577 6.33152 6.40097 6.40515 6.44048 6.47193 6.53470 6.55795 6.61374 6.63422 6.76863 6.85895 6.98509 7.03523 7.06990 7.09458 7.11094 7.12731 7.14526 7.16466 7.18109 7.18747 7.19146 7.21376 7.21741 7.23588 7.25448 7.26171 7.27938 7.28856 7.29176 7.29720 7.31027 7.31444 7.32257 7.32766 7.33743 7.34203 7.35702 7.37393 7.37619 7.38603 7.39391 7.40838 7.41512 7.42394 7.43139 7.43969 7.44636 7.45272 7.45502 7.46723 7.47833 7.48580 7.49438 7.50903 7.53823 7.55096 7.55886 7.57768 7.59519 7.60912 7.61961 7.62837 7.64060 7.65905 7.66408 7.66706 7.69281 7.71657 7.73363 7.74425 7.75367 7.78390 7.79911 7.84079 7.85605 7.85954 7.88060 7.88635 7.89390 7.90540 7.94735 7.95113 7.95450 7.96602 7.97049 7.97533 7.98263 7.99120 7.99966 8.00390 8.01816 8.02177 8.04773 8.05370 8.06958 8.10889 8.12340 8.14458 8.17523 8.19449 8.23464 8.25580 8.27834 8.28429 8.29744 8.33442 8.34271 8.35137 8.37538 8.39849 8.42279 8.44824 8.47186 8.47747 8.49960 8.54295 8.63643 8.65886 8.70406 8.83466 8.95375 9.37803 9.39768 10.02907 10.22466 10.51209 10.54653 10.61782 10.80172 10.83223 10.99916 11.10764 11.48369 12.23342 14.41180 14.43433 14.47927 14.48953 14.50092 14.50639 14.51518 14.52818 14.53503 14.56673 14.65974 14.69096 14.79630 14.94215 14.97057 14.98229 15.07936 15.09823 15.11830 15.24627 24.03566 24.05507 24.29491 24.33736 24.41230 24.43891 24.53037 24.66331 24.94976 24.96917 24.98391 24.98638 25.14227 25.26600 25.35008 25.38866 25.40876 25.41425 25.51220 25.66742 25.78469 25.79283 26.03850 27.10861 28.13227 36.16629 36.24283 50.24762 50.26388 50.32345 50.49409 216.04147 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 46 47 48 49 50 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.376538 -0.792468 -0.410873 -0.538495 -0.838549 -0.519795 -0.786375 0.681404 -0.301572 0.831714 0.827125 0.779963 -0.422027 -0.383544 0.769757 -0.450332 -0.013008 -0.449382 -0.230807 -0.303650 -0.605161 -0.060145 -0.735888 -0.702265 0.516333 0.079092 1.078963 -0.268289 -0.127506 0.176330 0.183675 0.185815 0.144131 0.156251 0.158545 0.199903 0.171540 0.155755 0.156672 0.173626 0.180303 0.165191 0.165794 0.210293 0.178495 0.309963 0.173835 0.167812 0.176061 0.162328 -0.00000 -8.3695 1.6420 -1.8272 8.7226 -182.3444 -156.2002 -164.3496 -7.8680 7.1735 -18.2178 -14.7130 11.4312 3.2818 -7.8680 7.1735 -18.2178 -208.8961 50.8476 29.7466 -86.2586 -30.4537 -8.6216 -37.5117 34.4686 -45.7260 17.4609 -12723.5715 -2951.5349 -1769.9077 -91.2556 157.2303 -174.5419 -181.8298 46.2929 -68.2980 -2270.5504 -2174.1021 -824.5111 -198.0929 119.8322 -55.7846 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-05-15T00:00:00.000 0 Single Point pyraoxystrobin CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1722.0789289 RMSD=3.605e-09 Dipole=-2.4332874,2.4181046,0.0936011 Quadrupole=-11.2208733,16.3242516,-5.1033783,7.0671661,2.1264747,9.0195132 PG=C01 [X(C22H21Cl1N2O4)] 0 5.9207289194 -3.0627392695 1.0981650881 0 -1.3803810151 1.8353397252 -2.3798497249 0 -0.9742626358 -1.0731105487 1.1903150874 0 -1.8397362748 3.4958629942 1.8173359641 0 0.4582743026 0.1247184841 2.4463227581 0 -0.7577561308 -0.424191228 -2.5747490425 0 0.2329601612 -1.2783146775 -2.2228219513 0 -2.9624354949 1.6474708052 -0.5227933286 0 -1.9464068318 2.5219930347 -1.212188175 0 -0.5338900909 0.8217317853 -2.083962052 0 -2.7198618793 1.0084445275 0.7070585312 0 1.0792540842 -0.5546426614 -1.4720362972 0 0.6398738234 0.7834549119 -1.3554146047 0 -4.1789919824 1.4262195158 -1.1828583426 0 2.2755222935 -1.1612599246 -0.8723736085 0 -3.7112717618 0.1699582151 1.2408432732 0 -1.4578278 1.2016022743 1.4764877297 0 -5.1492999937 0.5873114133 -0.6482545406 0 -1.8645886503 -0.8599288811 -3.4104651193 0 -4.9120258957 -0.0441166694 0.5743260914 0 3.0224004336 -0.4603155868 0.0860190888 0 2.681692722 -2.4603999334 -1.2139566201 0 4.1384190737 -1.0323492974 0.6894387356 0 3.7931837751 -3.0465387443 -0.6179954399 0 -0.5593651324 0.0708416743 1.7628056706 0 -1.0930684599 2.3992325176 1.985372626 0 4.5096558599 -2.3234700594 0.331027521 0 -0.1975007369 -2.261574555 1.4670122627 0 -1.2980179026 4.7206333078 2.3669300647 0 -2.4171378096 3.4089512815 -1.6331798145 0 -1.1308949059 2.829883436 -0.5622393045 0 1.0912249096 1.6004520311 -0.8191751037 0 -4.3558447083 1.9203528793 -2.1324184282 0 -3.5273367515 -0.3190495081 2.1905583168 0 -6.083787195 0.4302817195 -1.1747109288 0 -2.6718265278 -0.1358102854 -3.323179993 0 -2.2113245922 -1.8315783103 -3.0605882282 0 -1.5528823484 -0.9363286301 -4.4542975412 0 -5.6615847807 -0.6963693317 1.008152898 0 2.7262919351 0.5376800723 0.3841628729 0 2.1230536479 -3.0224226233 -1.9514050181 0 4.7030118944 -0.4831016557 1.4321297057 0 4.0961639536 -4.0501029407 -0.8888657091 0 -0.1732869316 2.5131933226 2.5516595081 0 -0.657043636 -3.0479033693 0.872740382 0 0.8408505449 -2.1211886981 1.1713947061 0 -0.2553121918 -2.5048974849 2.5292252442 0 -1.1508201392 4.6163139306 3.4440121968 0 -0.3548559947 4.9652498166 1.8740933742 0 -2.0374212705 5.4920651354 2.1635512023