Gaussian 16 GINC-DEPAZ08 APULGAR Optimization metconazole_cis CONF27 octanol EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 630 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H23ClN3O)] C1[X(C17H23ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.6543999999998 1 1 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.5213,4.6241,1.6771;-1.083,-1.1376,-1.84;-1.606,-3.4093,-.2507;-1.8122,-3.7595,-1.5226;-2.9135,-5.1605,-.2809;-1.183,-.9597,-.4371;-2.5934,-.444,-.02;-.2404,.1621,.0536;-2.4931,1.0444,-.4107;-1.0269,1.4602,-.2072;-.7502,-2.298,.1497;1.1585,.1547,-.5647;-2.8102,-.5616,1.4915;-3.7709,-1.1105,-.7275;2.0125,1.2635,-.0131;-2.2811,-4.2811,.4805;2.3462,2.3683,-.7896;2.4757,1.2231,1.3005;3.1156,3.4058,-.2816;3.2426,2.2493,1.8281;-2.6118,-4.8099,-1.519;3.5575,3.3369,1.028;-.1213,.0346,1.1335;-3.1884,1.6464,.1762;-2.7896,1.1816,-1.4552;-.6447,1.9717,-1.0929;-.9094,2.1568,.6222;-.768,-2.2838,1.2362;.2659,-2.5449,-.1625;1.0909,.2607,-1.6481;1.6509,-.8021,-.3704;-2.0332,-.0732,2.0808;-3.7558,-.0868,1.7581;-2.8754,-1.5998,1.8228;-3.9625,-2.1254,-.375;-4.6798,-.5411,-.5219;-3.6573,-1.1398,-1.8115;-1.4567,-.3818,-2.3078;-2.2852,-4.2444,1.5584;2.0056,2.426,-1.8161;2.2394,.3738,1.9307;3.3648,4.2533,-.9057;3.5927,2.1974,2.8502;-2.948,-5.2878,-2.4253;-1.4502,-3.1909,-2.2855; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600254/Gau-1723400.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600254/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 metconazole_cis CONF27 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 45 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7341 1.4177 0.9641 1.3353 1.4586 1.323 1.3202 1.0181 1.324 1.3217 1.5585 1.5453 1.524 1.542 1.5314 1.5269 1.54 1.5295 1.0939 1.5376 1.091 1.0944 1.0918 1.0895 1.0868 1.0913 1.5043 1.0907 1.0935 1.0907 1.0913 1.0917 1.0912 1.0921 1.0903 1.391 1.3935 1.0786 1.3879 1.0831 1.3855 1.0837 1.3839 1.0816 1.3865 1.0816 1.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 45 45 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 110.7568 123.4948 105.948 130.5232 107.4375 120.8262 131.4381 104.6857 111.7296 111.241 104.5252 103.1089 116.391 109.9984 101.1117 111.5209 115.4266 109.4773 110.7362 108.3388 104.2742 115.2173 107.1711 113.7513 108.7271 107.3961 106.826 110.7829 110.1986 112.7854 110.5352 105.7565 106.3504 110.7044 110.7932 110.6789 112.1143 106.2693 113.3743 105.9482 107.1842 111.6431 110.6675 107.7066 111.5559 110.1413 110.1367 109.1331 108.9199 106.8274 113.4558 109.2962 112.3974 106.8872 107.7261 106.7223 113.0612 109.0825 113.0832 106.1371 108.3307 106.731 121.1296 120.8616 118.0013 111.3225 122.1271 126.5502 121.4958 119.7283 118.7755 121.4336 119.9026 118.6635 119.0869 120.1509 120.7621 119.1428 120.2318 120.625 110.5987 122.6289 126.7723 119.6539 119.5066 120.8394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 45 45 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 45 21 45 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 45.2544 -69.3822 171.9492 178.9117 -6.6751 0.8321 175.2454 58.5677 -178.6538 -63.8526 -123.8618 -1.0832 113.718 -0.5132 179.3185 -178.4062 1.4254 -0.8834 179.2219 -174.4807 5.6245 -0.0128 -179.8354 0.5543 -179.5563 -76.9638 166.7589 42.5677 42.5907 -73.6867 162.1222 163.0915 46.8141 -77.377 82.6766 -42.7171 -162.15 -37.2147 -162.6084 77.9587 -161.9944 72.6119 -46.821 -61.4053 179.0214 59.0612 62.3404 -57.2329 -177.1931 179.0857 59.5124 -60.4478 -32.3127 -155.5107 87.8028 85.4625 -37.7355 -154.422 -155.1478 81.6542 -35.0323 54.3107 173.4817 -68.2224 -56.7407 62.4304 -179.2738 -177.5968 -58.4257 59.8701 73.8902 -168.2753 -49.6836 -172.0207 -54.1862 64.4056 -51.9481 65.8863 -175.5219 16.9608 -103.3244 139.0377 143.2783 22.993 -94.6448 -97.1128 142.6019 24.9641 -179.019 59.6319 -57.9429 60.6508 -60.6984 -178.2731 -59.7104 178.9404 61.3657 9.9232 130.225 -111.3116 131.8684 -107.8298 10.6336 -109.9758 10.326 128.7893 -108.4011 70.5847 13.5319 -167.4824 129.8165 -51.1977 178.9448 -1.321 -0.0691 179.6651 -178.8153 1.3898 0.2015 -179.5935 -0.076 179.8145 -179.8127 0.0778 -0.1853 -179.941 179.6121 -0.1436 179.9252 0.0945 0.0354 -179.7953 -179.7974 0.0335 -0.0426 179.7883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 652 A 630 A 993 652 1972.5654828606 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 630 RedAO= T EigKep= 1.26D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 9.32D-07 NBFU= 628 Berny optimization. local minimum Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00174 0.00319 0.00411 0.00439 0.00495 0.00897 0.01139 0.01431 0.01627 0.01698 0.02189 0.02222 0.02235 0.02251 0.02266 0.02274 0.02275 0.02282 0.02323 0.02325 0.02446 0.02698 0.02727 0.03112 0.03748 0.04099 0.04182 0.04247 0.04456 0.04732 0.04881 0.04924 0.05198 0.05330 0.05400 0.05476 0.05518 0.05603 0.05718 0.05735 0.06250 0.06662 0.07140 0.07281 0.07443 0.07757 0.09344 0.09681 0.09875 0.10137 0.12351 0.12674 0.13050 0.14115 0.14717 0.15832 0.15947 0.15962 0.15996 0.16000 0.16001 0.16003 0.16004 0.16017 0.16129 0.16152 0.16410 0.17083 0.17445 0.19297 0.21212 0.22001 0.22228 0.22767 0.23274 0.23585 0.24381 0.24998 0.25087 0.25489 0.25855 0.27279 0.28415 0.28680 0.29347 0.29461 0.29653 0.30257 0.31229 0.32252 0.32882 0.34339 0.34422 0.34464 0.34583 0.34621 0.34654 0.34680 0.34739 0.34768 0.34801 0.34827 0.34884 0.35065 0.35108 0.35556 0.35624 0.35689 0.35802 0.35821 0.36212 0.36220 0.36563 0.39693 0.43226 0.43414 0.44575 0.47130 0.47758 0.47891 0.48380 0.49927 0.51661 0.52573 0.55465 0.60064 0.61360 0.65046 -4.69653692e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.34351 2.73722 1.82424 2.55737 2.78254 2.51920 2.51530 1.93694 2.52686 2.52108 2.96485 2.94132 2.89231 2.92299 2.91251 2.89942 2.93842 2.90865 2.06630 2.91608 2.06394 2.07115 2.06356 2.06232 2.05366 2.06099 2.85709 2.06385 2.06788 2.06427 2.06609 2.06645 2.06588 2.06734 2.06319 2.64148 2.64663 2.03827 2.63634 2.04971 2.63133 2.05094 2.62543 2.04664 2.63003 2.04668 2.03883 1.92935 2.13822 1.85118 2.29294 1.87142 2.06595 2.32915 1.82923 1.94304 1.94053 1.80994 1.81475 2.03669 1.92186 1.75461 1.93946 2.00435 1.91679 1.94454 1.89996 1.83427 1.99223 1.86229 1.99419 1.89689 1.87829 1.85313 1.94149 1.90902 1.97483 1.92563 1.86000 1.85290 1.93972 1.92413 1.94171 1.94478 1.86194 1.97278 1.84840 1.86586 1.94928 1.92132 1.90238 1.95594 1.90906 1.91460 1.91381 1.90211 1.86615 1.96799 1.90439 1.94942 1.87707 1.88774 1.87354 1.95998 1.90443 1.95717 1.86644 1.89441 1.87747 2.11766 2.10240 2.06294 1.94104 2.13160 2.21054 2.11842 2.08956 2.07520 2.11907 2.08960 2.07452 2.07394 2.10547 2.10378 2.07334 2.10692 2.10292 1.93168 2.13945 2.21205 2.08307 2.08145 2.11866 0.88837 -1.12626 3.09217 3.12162 -0.18919 0.01943 2.99180 0.95179 3.09142 -1.16493 -2.24027 -0.10064 1.92620 -0.01195 3.12728 -3.10927 0.02997 -0.02061 3.11963 -2.95664 0.18361 -0.00033 -3.13944 0.01303 -3.12715 -1.36021 2.89478 0.72875 0.73067 -1.29752 2.81964 2.85045 0.82226 -1.34377 1.56318 -0.63530 -2.70766 -0.52941 -2.72788 1.48294 -2.72405 1.36066 -0.71170 -1.06436 3.13648 1.02069 1.07879 -1.00356 -3.11935 3.14121 1.05886 -1.05693 -0.66500 -2.82045 1.41276 1.38003 -0.77542 -2.82540 -2.79662 1.33111 -0.71887 0.93400 3.01851 -1.19613 -0.99176 1.09275 -3.12189 -3.12501 -1.04051 1.02805 1.27488 -2.94207 -0.86384 -3.02828 -0.96204 1.11619 -0.91190 1.15433 -3.05063 0.11470 -1.99905 2.22336 2.31196 0.19821 -1.86257 -1.87355 2.29589 0.23511 -3.02741 1.12954 -0.91216 1.14389 -0.98235 -3.02405 -0.96416 -3.09039 1.15109 0.35102 2.46349 -1.74426 2.48544 -1.68527 0.39016 -1.71579 0.39668 2.47211 -1.82881 1.29167 0.29471 -2.86799 2.33195 -0.83075 3.11919 -0.02676 -0.00175 3.13547 -3.11894 0.02654 0.00219 -3.13551 -0.00098 3.13887 -3.13824 0.00160 0.00012 -3.13821 3.13786 -0.00047 3.14092 0.00341 0.00107 -3.13644 -3.14050 -0.00298 -0.00217 3.13535 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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2.06232 2.05366 2.06099 2.85708 2.06385 2.06789 2.06426 2.06609 2.06645 2.06588 2.06734 2.06319 2.64149 2.64663 2.03827 2.63634 2.04971 2.63133 2.05094 2.62543 2.04664 2.63003 2.04668 2.03883 1.92928 2.13822 1.85117 2.29296 1.87143 2.06595 2.32916 1.82923 1.94301 1.94047 1.80998 1.81474 2.03671 1.92188 1.75463 1.93947 2.00435 1.91684 1.94451 1.89992 1.83423 1.99226 1.86230 1.99417 1.89691 1.87828 1.85319 1.94146 1.90902 1.97483 1.92562 1.85998 1.85293 1.93968 1.92413 1.94170 1.94481 1.86193 1.97281 1.84839 1.86588 1.94925 1.92130 1.90240 1.95594 1.90905 1.91458 1.91381 1.90211 1.86617 1.96800 1.90439 1.94941 1.87706 1.88776 1.87353 1.95998 1.90442 1.95716 1.86645 1.89442 1.87746 2.11765 2.10241 2.06294 1.94104 2.13159 2.21055 2.11842 2.08956 2.07520 2.11907 2.08959 2.07452 2.07393 2.10548 2.10378 2.07334 2.10693 2.10292 1.93167 2.13946 2.21206 2.08307 2.08144 2.11867 0.88767 -1.12691 3.09150 3.12165 -0.18906 0.01936 2.99183 0.95206 3.09166 -1.16466 -2.23986 -0.10026 1.92660 -0.01177 3.12728 -3.10920 0.02985 -0.02067 3.11968 -2.95681 0.18354 -0.00054 -3.13945 0.01319 -3.12710 -1.36012 2.89480 0.72881 0.73068 -1.29758 2.81961 2.85049 0.82223 -1.34376 1.56282 -0.63563 -2.70801 -0.52971 -2.72815 1.48265 -2.72437 1.36036 -0.71201 -1.06441 3.13645 1.02067 1.07875 -1.00358 -3.11936 3.14119 1.05886 -1.05691 -0.66469 -2.82016 1.41308 1.38037 -0.77510 -2.82504 -2.79632 1.33140 -0.71854 0.93425 3.01875 -1.19591 -0.99157 1.09293 -3.12173 -3.12479 -1.04029 1.02824 1.27493 -2.94201 -0.86381 -3.02823 -0.96199 1.11622 -0.91185 1.15440 -3.05058 0.11517 -1.99855 2.22389 2.31244 0.19871 -1.86204 -1.87308 2.29638 0.23564 -3.02756 1.12939 -0.91231 1.14377 -0.98246 -3.02417 -0.96428 -3.09051 1.15097 0.35053 2.46296 -1.74479 2.48495 -1.68580 0.38963 -1.71631 0.39612 2.47155 -1.82882 1.29165 0.29469 -2.86803 2.33196 -0.83076 3.11919 -0.02675 -0.00173 3.13551 -3.11897 0.02653 0.00215 -3.13554 -0.00097 3.13888 -3.13825 0.00160 0.00015 -3.13820 3.13787 -0.00048 3.14090 0.00338 0.00105 -3.13647 -3.14050 -0.00298 -0.00215 3.13538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.001373 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.258923e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 45 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7693 1.4485 0.9653 1.3533 1.4725 1.3331 1.331 1.025 1.3372 1.3341 1.5689 1.5565 1.5305 1.5468 1.5412 1.5343 1.5549 1.5392 1.0934 1.5431 1.0922 1.096 1.092 1.0913 1.0868 1.0906 1.5119 1.0921 1.0943 1.0924 1.0933 1.0935 1.0932 1.094 1.0918 1.3978 1.4005 1.0786 1.3951 1.0847 1.3924 1.0853 1.3893 1.083 1.3918 1.0831 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 45 45 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 110.5435 122.5113 106.0648 131.3759 107.2242 118.3703 133.4505 104.8071 111.3278 111.1841 103.7019 103.9773 116.694 110.1143 100.5317 111.1229 114.8407 109.8241 111.4141 108.8595 105.096 114.1462 106.7011 114.2587 108.6838 107.6179 106.1766 111.2395 109.3787 113.1494 110.3306 106.57 106.1633 111.1379 110.2445 111.252 111.4279 106.6811 113.0317 105.9057 106.9058 111.6856 110.0837 108.9984 112.0668 109.3813 109.6982 109.6531 108.9829 106.9226 112.7573 109.1138 111.6937 107.5482 108.1597 107.346 112.2984 109.1158 112.1373 106.9392 108.5417 107.5712 121.3327 120.4586 118.198 111.2132 122.1319 126.6548 121.3763 119.7228 118.9004 121.4136 119.725 118.861 118.8278 120.6343 120.5377 118.7936 120.7176 120.4885 110.6771 122.5816 126.7412 119.351 119.2583 121.3903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 45 45 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 45 21 45 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 50.8999 -64.53 177.1685 178.8559 -10.8398 1.1133 171.4176 54.5334 177.1252 -66.7453 -128.3579 -5.7662 110.3633 -0.6849 179.1802 -178.1478 1.7173 -1.1811 178.7417 -169.4029 10.5199 -0.0188 -179.8764 0.7464 -179.1725 -77.9342 165.859 41.7545 41.8646 -74.3423 161.5532 163.3189 47.1121 -76.9924 89.5634 -36.4 -155.1377 -30.3327 -156.2962 84.9662 -156.0763 77.9603 -40.7774 -60.9832 179.7071 58.4813 61.8099 -57.4997 -178.7255 179.978 60.6683 -60.5575 -38.1015 -161.5999 80.945 79.07 -44.4284 -161.8835 -160.2347 76.2669 -41.1883 53.5144 172.9478 -68.5329 -56.8236 62.6097 -178.871 -179.0499 -59.6166 58.9027 73.0455 -168.5679 -49.4942 -173.5076 -55.121 63.9527 -52.2483 66.1383 -174.788 6.5717 -114.5374 127.3889 132.4654 11.3563 -106.7174 -107.3462 131.5447 13.471 -173.4578 64.7177 -52.2631 65.5399 -56.2846 -173.2654 -55.242 -177.0666 65.9527 20.1117 141.1473 -99.9389 142.4054 -96.559 22.3548 -98.3078 22.7278 141.6416 -104.7833 74.0073 16.8855 -164.3239 133.6106 -47.5987 178.7166 -1.5334 -0.1005 179.6494 -178.7023 1.5206 0.1256 -179.6515 -0.0562 179.8439 -179.8081 0.0919 0.0069 -179.806 179.7859 -0.027 179.9615 0.1951 0.0614 -179.705 -179.9376 -0.1709 -0.1243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0569009157 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.5213,4.6241,1.6772;-1.083,-1.1376,-1.84;-1.606,-3.4093,-.2507;-1.8122,-3.7595,-1.5226;-2.9135,-5.1605,-.2809;-1.183,-.9597,-.4371;-2.5934,-.444,-.02;-.2404,.1621,.0536;-2.4931,1.0444,-.4107;-1.0269,1.4602,-.2072;-.7503,-2.298,.1497;1.1585,.1547,-.5647;-2.8102,-.5616,1.4915;-3.7709,-1.1105,-.7275;2.0125,1.2635,-.0131;-2.2811,-4.2811,.4805;2.3462,2.3683,-.7896;2.4757,1.2231,1.3005;3.1156,3.4058,-.2816;3.2426,2.2493,1.8281;-2.6118,-4.8099,-1.519;3.5576,3.3369,1.028;-.1213,.0346,1.1335;-3.1884,1.6464,.1762;-2.7896,1.1816,-1.4552;-.6447,1.9717,-1.0928;-.9095,2.1568,.6222;-.768,-2.2838,1.2362;.2659,-2.5449,-.1625;1.0909,.2607,-1.6481;1.6509,-.8021,-.3704;-2.0332,-.0732,2.0808;-3.7558,-.0868,1.7581;-2.8755,-1.5998,1.8228;-3.9625,-2.1254,-.3751;-4.6798,-.5411,-.5219;-3.6573,-1.1398,-1.8115;-1.4567,-.3818,-2.3078;-2.2852,-4.2444,1.5584;2.0056,2.426,-1.8161;2.2394,.3738,1.9307;3.3648,4.2533,-.9057;3.5927,2.1974,2.8502;-2.948,-5.2878,-2.4253;-1.4502,-3.1909,-2.2855; 0.000000 8.773601 0.000000 10.285728 2.821392 0.000000 10.983486 2.739910 1.335272 0.000000 12.443858 4.686771 2.185696 2.171972 0.000000 8.257660 1.417662 2.492799 3.068061 4.545972 0.000000 8.898584 2.464709 3.133838 3.723010 4.734609 1.558530 0.000000 6.724511 2.446434 3.835676 4.509346 5.965577 1.545292 2.430925 0.000000 8.147174 2.965127 4.543915 4.977643 6.220469 2.394412 1.542030 2.463494 0.000000 6.659140 3.068766 4.903925 5.439834 6.884636 2.435760 2.472782 1.539970 1.537580 0.000000 8.833944 2.327275 1.458599 2.461728 3.613720 1.524034 2.619785 2.514249 3.810897 3.785185 0.000000 6.025777 2.884600 4.521413 5.006369 6.701742 2.596356 3.838207 1.529454 3.761606 2.570607 3.188958 0.000000 8.982036 3.796515 3.548805 4.506323 4.929717 2.554493 1.531432 3.032336 2.509572 3.186390 3.009768 4.526728 0.000000 10.364824 2.909118 3.193422 3.389025 4.163773 2.608444 1.526912 3.833320 2.525202 3.795887 3.362086 5.091793 2.479557 0.000000 4.521632 4.322576 5.914781 6.491309 8.099676 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7.189372 6.872434 4.571171 5.204092 8.037882 7.562843 4.704578 5.411885 7.495222 8.737562 8.978130 9.773236 9.438437 8.969928 6.900953 10.570665 2.471224 4.954562 0.000000 2.871606 7.397788 8.148324 9.029283 10.220848 6.620182 7.487097 5.229525 7.264919 5.793848 6.708183 4.684881 7.333879 8.983784 3.417671 8.982324 3.870174 2.156986 3.404853 1.083056 10.214212 2.153959 4.669347 7.764395 7.915477 5.861433 5.402716 6.396419 6.328138 5.522955 4.807032 6.374149 8.080250 7.732744 9.369854 9.587681 9.330709 7.654803 8.769665 4.954759 2.469616 4.297598 0.000000 13.069821 4.529922 3.193096 2.117153 2.160070 5.066325 5.377030 6.571620 6.604692 7.379646 4.543503 7.054114 6.121090 4.491250 8.545341 3.168901 9.503410 9.159294 10.856562 10.551214 1.078903 11.311605 6.989472 7.317330 6.438915 7.910534 8.221433 5.247632 4.825093 6.955092 6.647337 6.935746 6.696378 5.611262 3.811451 5.286993 4.142232 5.102171 4.193434 9.303632 8.663360 11.632079 11.124569 0.000000 10.561438 1.967792 2.049450 1.024985 3.197280 2.788090 3.563633 4.168358 4.555879 5.038980 2.661104 4.496625 4.660760 3.262823 6.004938 3.101619 6.896356 6.759785 8.262191 8.145114 2.167668 8.793658 4.773616 5.481393 4.372819 5.452403 5.971355 3.674214 2.830672 4.330956 4.196033 5.263620 5.441551 4.510241 3.126513 4.308704 2.795589 2.653387 4.082102 6.678884 6.423118 9.014534 8.825169 2.626469 0.000000 C17H23ClN3O(1+) 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:6.7791,-.4005,.5234;-1.8082,.1974,-1.5795;-3.4624,-1.2035,.2286;-4.0693,-1.104,-.977;-5.6153,-1.5864,.5004;-1.4812,.2762,-.1706;-2.0395,1.5941,.472;.0571,.3751,.0451;-.9925,2.6175,-.0271;.3715,1.8979,.0264;-2.0086,-1.0432,.3984;.8872,-.4542,-.951;-2.0052,1.5195,2.011;-3.4561,1.979,.0255;2.3588,-.452,-.6043;-4.4236,-1.5055,1.1016;3.2761,.3105,-1.3329;2.8339,-1.2011,.4796;4.63,.3339,-.9974;4.1807,-1.1924,.8329;-5.3678,-1.3236,-.7839;5.0648,-.4192,.0862;.2594,-.012,1.0474;-1.0187,3.5327,.5684;-1.2298,2.9078,-1.0569;.992,2.1613,-.8327;.9354,2.178,.9178;-1.8229,-1.1228,1.4662;-1.5354,-1.8852,-.108;.7467,-.0572,-1.9587;.5257,-1.487,-.9623;-1.0166,1.2648,2.3998;-2.2804,2.4941,2.4229;-2.7216,.7886,2.3963;-4.2196,1.3307,.4636;-3.6727,2.9978,.36;-3.5649,1.9586,-1.0607;-1.5542,1.0112,-2.0322;-4.2193,-1.6585,2.1496;2.936,.8955,-2.1806;2.1442,-1.8064,1.0589;5.3308,.9271,-1.5718;4.5365,-1.7785,1.6714;-6.0893,-1.2835,-1.5851;-3.525,-.7457,-1.7681; 0.6741660 0.1021964 0.0975833 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= 640 640 640 640 640 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 630 RedAO= T EigKep= 1.29D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 9.73D-07 NBFU= 628 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= 639 639 639 639 639 MxSgAt= 45 MxSgA2= 45. 1 -6.38274488e+00 -8.95828561e-01 -7.38745248e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008408252 0.011428102 0.005698964 0.000913317 -0.003004976 -0.013971952 0.005283463 0.007164352 0.007191087 0.004522469 0.004182919 -0.015854773 -0.009330857 -0.011245903 0.004341961 0.001211683 -0.000204358 0.010677286 -0.003681144 0.000325259 0.000140232 0.002810363 0.000398116 0.002629064 -0.003598391 0.004668790 -0.001372435 0.000728318 0.005490157 -0.000301039 0.005975084 0.001363874 0.004368104 0.002004901 -0.002356927 -0.001924923 -0.001267673 -0.000663087 0.006364791 -0.004276979 -0.002283060 -0.002583707 0.000321693 -0.001538437 -0.001255806 -0.001098003 -0.000586685 0.016010358 -0.001523855 0.000482830 -0.004719768 -0.000910797 -0.003834109 0.003268357 0.000585709 0.003594795 -0.003949649 0.001267718 -0.001347282 0.005026178 -0.005187199 -0.008256538 -0.012250560 -0.004215262 -0.005336563 -0.002539070 0.000044830 -0.000236683 -0.000690605 -0.000695719 0.000039517 0.000712099 0.000409789 -0.000708001 -0.001173679 0.000701566 0.000100555 -0.000619463 0.000414349 0.000551114 0.001001308 -0.000711008 0.000339837 0.000415469 -0.000388659 0.000409033 -0.001686392 -0.001492419 -0.000462244 -0.001079899 0.000113942 -0.001093723 0.000319518 0.000863740 0.000812116 -0.000014173 -0.001476855 0.000741805 -0.000177921 0.000374279 -0.002172118 -0.000635285 0.001255683 -0.001764078 0.000552334 -0.000998162 0.001302374 0.000594542 0.001735182 -0.000014449 -0.001260185 -0.000250563 0.000155932 -0.000760893 0.000168310 0.000366690 -0.000011840 -0.000542312 -0.000023635 -0.001123895 -0.000570786 -0.001155239 0.000451872 0.000667751 0.001227196 -0.000153169 0.000771865 0.000393421 0.001057890 -0.000114340 -0.000023206 -0.000579187 0.000776728 0.002772519 -0.000131147 0.016010358 0.004007161 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.51173740370 -1361.51174561276 -0.000008209057 -1361.51174565442 -0.000000041656 -1361.51174568242 -0.000000028001 -1361.51174568587 -0.000000003451 -1361.51174568608 -0.000000000210 -1361.51174568609 -0.000000000006 -1361.51174568622 -0.000000000136 -1361.51174568626 -0.000000000037 -1361.51174569 9 1.356330528878e+03 -7.087347832291e+03 2.408669289646e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 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) PT179627.100S 2024-12-24T00:37:19.000 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.324887 -0.282228 0.302368 -0.203115 -0.185535 0.189244 0.545281 0.415272 -0.740330 -0.506543 -0.686717 -0.711626 -0.617299 -0.589897 0.783884 0.062666 -0.133223 -0.881464 -0.708636 -0.604346 0.031347 0.721165 0.176966 0.179379 0.182546 0.180129 0.178621 0.223581 0.245484 0.159130 0.164101 0.171588 0.167691 0.144443 0.154355 0.170300 0.169923 0.303021 0.216857 0.148171 0.158489 0.175655 0.175014 0.217061 0.412339 1.00000 -101.56151 -19.15515 -14.47271 -14.45905 -14.36558 -10.30041 -10.29872 -10.26016 -10.25397 -10.24402 -10.19876 -10.19526 -10.19297 -10.19234 -10.18918 -10.18819 -10.18762 -10.18035 -10.17122 -10.17013 -10.16673 -10.16564 -9.47607 -7.24048 -7.23101 -7.23069 -1.16961 -1.05857 -0.97590 -0.93289 -0.90067 -0.86565 -0.84997 -0.80089 -0.79599 -0.76657 -0.75715 -0.71975 -0.71520 -0.69700 -0.69124 -0.68379 -0.64858 -0.63043 -0.61687 -0.60118 -0.58880 -0.56735 -0.55653 -0.54159 -0.52201 -0.51795 -0.50826 -0.49134 -0.48989 -0.48178 -0.47498 -0.47078 -0.45910 -0.44267 -0.43933 -0.43181 -0.42946 -0.42561 -0.41660 -0.40363 -0.39788 -0.39561 -0.38589 -0.37852 -0.36904 -0.36388 -0.36190 -0.35631 -0.34963 -0.34939 -0.34142 -0.33710 -0.33138 -0.32731 -0.32503 -0.31867 -0.29888 -0.27409 -0.25185 -0.07494 -0.03267 -0.02844 -0.01922 -0.01351 -0.00012 0.00367 0.00440 0.00929 0.01434 0.01986 0.02409 0.02664 0.03240 0.03579 0.03800 0.04212 0.04437 0.04982 0.05125 0.05591 0.06026 0.06070 0.06582 0.06673 0.06910 0.07662 0.07886 0.08136 0.08743 0.09146 0.09628 0.09670 0.10001 0.10396 0.10909 0.11223 0.11417 0.11664 0.12074 0.12174 0.12326 0.12470 0.12683 0.13066 0.13288 0.13462 0.13861 0.14218 0.14671 0.14788 0.15194 0.15345 0.15585 0.15823 0.16424 0.16639 0.16761 0.17090 0.17409 0.17801 0.18095 0.18235 0.18474 0.18650 0.19026 0.19314 0.19509 0.19673 0.19906 0.20203 0.20271 0.20526 0.20947 0.21073 0.21524 0.21663 0.21852 0.22046 0.22225 0.22444 0.22518 0.22765 0.23356 0.23534 0.23689 0.24078 0.24346 0.24568 0.24679 0.24867 0.25205 0.25502 0.25985 0.26120 0.26286 0.26891 0.27010 0.27668 0.27918 0.28545 0.28932 0.29056 0.29242 0.29589 0.29900 0.30122 0.30349 0.30635 0.31310 0.31475 0.31708 0.31934 0.32650 0.32781 0.33529 0.34079 0.34181 0.34660 0.35118 0.35421 0.35831 0.37015 0.37245 0.37826 0.38352 0.39229 0.40210 0.40426 0.40709 0.40848 0.41859 0.42476 0.43276 0.44109 0.44526 0.45583 0.45714 0.46018 0.47217 0.48782 0.49540 0.49756 0.50443 0.51588 0.51745 0.52071 0.53404 0.53512 0.54301 0.54996 0.55171 0.55685 0.56029 0.56631 0.57051 0.57851 0.58494 0.59014 0.59100 0.59158 0.60047 0.60873 0.61711 0.62210 0.62476 0.62997 0.63595 0.64238 0.64513 0.65075 0.65776 0.66226 0.66749 0.67284 0.67320 0.67911 0.68053 0.68417 0.68797 0.69434 0.69685 0.70142 0.70643 0.70894 0.71322 0.71564 0.71883 0.72568 0.73632 0.73659 0.74542 0.74873 0.75271 0.75552 0.76132 0.76532 0.77450 0.77712 0.78404 0.78783 0.80312 0.80444 0.80789 0.81940 0.82190 0.82639 0.83533 0.84139 0.84540 0.85348 0.85921 0.85979 0.86408 0.86659 0.87238 0.87554 0.88864 0.88989 0.90380 0.90799 0.91211 0.92438 0.93961 0.94042 0.95528 0.95781 0.96119 0.97040 0.97316 0.98595 1.00581 1.01269 1.02275 1.02697 1.03725 1.04337 1.05678 1.06692 1.07356 1.07786 1.08802 1.10076 1.12117 1.12944 1.13344 1.14204 1.15047 1.15783 1.16648 1.18544 1.19709 1.20437 1.21189 1.21714 1.23843 1.24196 1.25516 1.28730 1.29400 1.29911 1.30233 1.30975 1.32168 1.32658 1.33468 1.34981 1.35992 1.37074 1.38162 1.40055 1.42374 1.43269 1.44719 1.45564 1.46471 1.47728 1.48890 1.49172 1.49793 1.50493 1.51655 1.51937 1.52798 1.54548 1.55324 1.56253 1.56484 1.57190 1.57958 1.58027 1.59300 1.59365 1.59784 1.61142 1.61817 1.62446 1.62509 1.62933 1.63920 1.64535 1.65167 1.65712 1.66225 1.67174 1.68119 1.68657 1.69493 1.70053 1.71126 1.71510 1.72402 1.72747 1.73318 1.74745 1.75052 1.75229 1.76057 1.76348 1.77651 1.77696 1.78698 1.79375 1.80488 1.81601 1.82501 1.83652 1.84529 1.85971 1.86855 1.87690 1.88338 1.89252 1.89776 1.90405 1.90779 1.91271 1.92231 1.93557 1.93685 1.95425 1.96264 1.96833 1.98035 1.98757 1.99135 1.99585 2.02260 2.03100 2.03853 2.05014 2.05980 2.07097 2.08558 2.08590 2.09440 2.10017 2.10902 2.12356 2.13504 2.16224 2.16859 2.18510 2.19921 2.21087 2.21811 2.23043 2.23905 2.25519 2.26324 2.27067 2.27648 2.28540 2.28828 2.29155 2.31060 2.32137 2.33494 2.33996 2.35984 2.36511 2.39925 2.40115 2.40751 2.41177 2.41736 2.42996 2.44172 2.45546 2.46820 2.47643 2.48329 2.50714 2.51869 2.52485 2.53108 2.54031 2.54268 2.55326 2.56518 2.56789 2.57505 2.58828 2.59554 2.60860 2.61879 2.62236 2.62893 2.63733 2.65048 2.65588 2.66523 2.67771 2.68381 2.69124 2.69584 2.71333 2.71977 2.73723 2.74372 2.74991 2.75986 2.76332 2.77019 2.77662 2.79883 2.81030 2.81510 2.81888 2.82670 2.83354 2.84023 2.84730 2.86770 2.87923 2.88911 2.89260 2.89429 2.90388 2.92036 2.92656 2.93516 2.94099 2.94763 2.95592 2.96550 2.99133 3.01519 3.01970 3.03606 3.06412 3.08165 3.09478 3.10058 3.10623 3.11465 3.13622 3.14973 3.15811 3.18409 3.21340 3.21966 3.24345 3.26030 3.27287 3.30092 3.31112 3.32421 3.35926 3.38792 3.40962 3.45118 3.49296 3.49903 3.50646 3.59905 3.61445 3.65783 3.66867 3.67756 3.69129 3.74030 3.76307 3.78840 3.79507 3.80813 3.80944 3.83683 3.84981 3.85951 3.86642 3.88834 3.90877 3.92300 3.97162 3.98673 4.04101 4.08845 4.12406 4.14954 4.15026 4.16643 4.24884 4.28784 4.34219 4.35395 4.39585 4.41043 4.45586 4.74361 4.82707 4.83327 5.11988 5.20813 5.43323 5.48293 5.66283 9.77112 23.56084 23.74467 23.79244 23.85774 23.88033 23.89125 23.90634 23.91537 23.92608 23.94739 23.95271 23.98258 24.00633 24.01112 24.06215 24.08976 24.16922 25.82596 26.11155 26.59575 35.44180 35.48679 35.63813 49.97890 215.76261 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.332680 -0.298946 0.257241 -0.185532 -0.189882 0.375402 0.442019 0.324565 -0.549459 -0.642867 -0.753692 -0.555710 -0.659251 -0.595914 0.711833 0.069810 -0.187797 -0.712656 -0.721266 -0.742630 0.027212 0.758466 0.180868 0.179220 0.172644 0.173704 0.182188 0.226393 0.246946 0.155916 0.163001 0.175243 0.168686 0.146726 0.157320 0.171431 0.172514 0.300522 0.218813 0.151617 0.160636 0.178602 0.178546 0.221620 0.413216 1.00000 -6.26929688e+00 -6.76895672e-01 -7.44709894e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -15.9350 -1.7205 -1.8929 16.1390 -115.5898 -127.1755 -120.0347 11.6334 8.5557 -6.3312 5.3435 -6.2421 0.8986 11.6334 8.5557 -6.3312 -333.7338 -1.9320 -14.6086 -27.2733 -13.9735 -101.8385 -53.4133 -5.9389 1.7476 -25.8603 -12346.4136 -1496.1450 -797.5932 215.4304 487.0993 6.9678 -4.1073 48.7402 -49.9990 -2208.5389 -1845.3592 -354.9018 20.4250 32.2277 65.9191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1361.5117457 3.329E-9 9.618E-6 -12.0571794,8.3686943,3.6884851,3.5220705,4.9258073,2.2656916 C01 [X(C17H23Cl1N3O1)] -3.6033752 -4.9454241 -1.6956804 0.000007412 0.000012287 0.000013483 -0.000000277 0.000015017 -0.000012967 0.000004856 -0.000025422 0.000005322 -0.000012776 -0.000021994 -0.000010884 0.000026057 -0.000001653 -0.000012686 -0.000010648 0.000003578 0.000008998 0.000000718 -0.000002126 -0.000005351 0.000005350 0.000009152 0.000003216 0.000000190 -0.000000689 0.000000902 0.000000027 -0.000006727 0.000000440 0.000020523 -0.000002289 -0.000001183 0.000007377 0.000015092 -0.000004051 0.000010883 -0.000017655 0.000019284 -0.000006317 -0.000001379 0.000005932 -0.000002975 -0.000005114 0.000001509 -0.000016370 0.000003981 -0.000021749 -0.000005830 0.000007266 0.000004763 -0.000001903 0.000004349 -0.000005385 -0.000003529 0.000015641 0.000005190 0.000007826 0.000003136 0.000001625 0.000000458 0.000011718 -0.000016887 -0.000021422 -0.000020422 -0.000007025 0.000006059 -0.000003574 -0.000005253 -0.000005092 -0.000004987 0.000016988 -0.000010648 0.000007102 0.000011295 -0.000004212 0.000001340 0.000010860 -0.000001898 -0.000004588 0.000010583 0.000000371 -0.000005956 -0.000011771 0.000001222 0.000007286 -0.000017224 -0.000005963 0.000010418 0.000001833 -0.000001060 0.000005481 -0.000004465 -0.000002267 -0.000011226 0.000002768 0.000001423 -0.000013732 0.000009951 0.000005895 -0.000014937 -0.000003217 0.000003693 -0.000006757 0.000004785 0.000000812 -0.000003109 0.000007918 -0.000000618 0.000005709 0.000005557 -0.000008239 0.000008016 0.000015637 0.000014677 -0.000008629 -0.000011118 -0.000010767 0.000010965 0.000006239 0.000002476 -0.000002298 -0.000006785 -0.000008739 0.000009142 0.000011990 0.000003524 -0.000002155 -0.000003122 0.000002175 0.000006565 -0.000014696 0.000007551 0.000014175 -0.000011249 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.7157,4.4776,1.7789;-1.0435,-1.2113,-1.8253;-1.5909,-3.4073,-.1384;-1.7994,-3.7494,-1.4311;-2.8419,-5.2206,-.1844;-1.1953,-.9488,-.4089;-2.6414,-.4404,-.0745;-.2716,.2172,.0492;-2.5364,1.0329,-.5339;-1.1208,1.5056,-.1418;-.757,-2.2581,.2515;1.0963,.2511,-.6557;-2.9134,-.497,1.4415;-3.7694,-1.1771,-.8086;2.013,1.2993,-.0669;-2.2274,-4.3225,.5926;2.2647,2.5019,-.7334;2.6146,1.0959,1.1814;3.0894,3.4809,-.1787;3.4409,2.0592,1.7543;-2.5685,-4.8357,-1.4322;3.6666,3.2458,1.063;-.0897,.0728,1.1177;-3.3295,1.6418,-.0946;-2.6679,1.0851,-1.6208;-.6912,2.1499,-.9117;-1.1363,2.088,.7811;-.8165,-2.201,1.3351;.2675,-2.4978,-.0356;.9506,.4467,-1.7203;1.5773,-.7285,-.5748;-2.1534,.0254,2.027;-3.8753,-.0213,1.6507;-2.9737,-1.5272,1.8031;-3.9314,-2.1844,-.4158;-4.7052,-.6272,-.6714;-3.5836,-1.2487,-1.8821;-1.3392,-.4527,-2.3439;-2.2185,-4.3029,1.671;1.816,2.6829,-1.7041;2.4407,.1687,1.7179;3.2783,4.4074,-.7068;3.9029,1.8888,2.719;-2.9043,-5.3089,-2.3418;-1.503,-3.0948,-2.162; Gaussian 16 GINC-DEPAZ08 APULGAR Optimization metconazole_cis CONF27 octanol EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.7157,4.4776,1.7789;-1.0435,-1.2113,-1.8253;-1.5909,-3.4073,-.1384;-1.7994,-3.7494,-1.4311;-2.8419,-5.2206,-.1844;-1.1953,-.9488,-.4089;-2.6414,-.4404,-.0745;-.2716,.2172,.0493;-2.5364,1.0329,-.5339;-1.1208,1.5056,-.1418;-.757,-2.2581,.2515;1.0963,.2511,-.6557;-2.9134,-.497,1.4415;-3.7694,-1.1771,-.8086;2.013,1.2993,-.0669;-2.2274,-4.3225,.5926;2.2647,2.5019,-.7333;2.6146,1.0959,1.1814;3.0894,3.4809,-.1787;3.4409,2.0592,1.7543;-2.5685,-4.8357,-1.4322;3.6666,3.2458,1.063;-.0897,.0728,1.1177;-3.3295,1.6418,-.0946;-2.6679,1.0851,-1.6208;-.6912,2.1499,-.9117;-1.1363,2.088,.7811;-.8165,-2.201,1.3351;.2675,-2.4978,-.0356;.9506,.4467,-1.7203;1.5773,-.7285,-.5748;-2.1534,.0254,2.0269;-3.8753,-.0213,1.6507;-2.9737,-1.5272,1.8031;-3.9314,-2.1844,-.4158;-4.7052,-.6272,-.6714;-3.5836,-1.2487,-1.8821;-1.3392,-.4527,-2.3439;-2.2185,-4.3029,1.671;1.816,2.6829,-1.7041;2.4407,.1687,1.7179;3.2783,4.4074,-.7068;3.9029,1.8888,2.719;-2.9043,-5.3089,-2.3418;-1.503,-3.0948,-2.162; Optimization metconazole_cis CONF27 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 45 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7693 1.4485 0.9653 1.3533 1.4725 1.3331 1.331 1.025 1.3372 1.3341 1.5689 1.5565 1.5305 1.5468 1.5412 1.5343 1.5549 1.5392 1.0934 1.5431 1.0922 1.096 1.092 1.0913 1.0868 1.0906 1.5119 1.0921 1.0943 1.0924 1.0933 1.0935 1.0932 1.094 1.0918 1.3978 1.4005 1.0786 1.3951 1.0847 1.3924 1.0853 1.3893 1.083 1.3918 1.0831 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A86 6 4 4 11 3 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 45 45 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 110.5435 122.5113 106.0648 131.3759 107.2242 118.3703 133.4505 104.8071 111.3278 111.1841 103.7019 103.9773 116.694 110.1143 100.5317 111.1229 114.8407 109.8241 111.4141 108.8595 105.096 114.1462 106.7011 114.2587 108.6838 107.6179 106.1766 111.2395 109.3787 113.1494 110.3306 106.57 106.1633 111.1379 110.2445 111.252 111.4279 106.6811 113.0317 105.9057 106.9058 111.6856 110.0837 108.9984 112.0668 109.3813 109.6982 109.6531 108.9829 106.9226 112.7573 109.1138 111.6937 107.5482 108.1597 107.346 112.2984 109.1158 112.1373 106.9392 108.5417 107.5712 121.3327 120.4586 118.198 111.2132 122.1319 126.6548 121.3763 119.7228 118.9004 121.4136 119.725 118.861 118.8278 120.6343 120.5377 118.7936 120.7176 120.4885 110.6771 122.5816 126.7412 119.351 119.2583 121.3903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 38 38 38 11 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 45 45 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 45 21 45 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 50.8999 -64.53 177.1685 178.8559 -10.8398 1.1133 171.4176 54.5334 177.1252 -66.7453 -128.3579 -5.7662 110.3633 -0.6849 179.1802 -178.1478 1.7173 -1.1811 178.7417 -169.4029 10.5199 -0.0188 -179.8764 0.7464 -179.1725 -77.9342 165.859 41.7545 41.8646 -74.3423 161.5532 163.3189 47.1121 -76.9924 89.5634 -36.4 -155.1377 -30.3327 -156.2962 84.9662 -156.0763 77.9603 -40.7774 -60.9832 179.7071 58.4813 61.8099 -57.4997 -178.7255 179.978 60.6683 -60.5575 -38.1015 -161.5999 80.945 79.07 -44.4284 -161.8835 -160.2347 76.2669 -41.1883 53.5144 172.9478 -68.5329 -56.8236 62.6097 -178.871 -179.0499 -59.6166 58.9027 73.0455 -168.5679 -49.4942 -173.5076 -55.121 63.9527 -52.2483 66.1383 -174.788 6.5717 -114.5374 127.3889 132.4654 11.3563 -106.7174 -107.3462 131.5447 13.471 -173.4578 64.7177 -52.2631 65.5399 -56.2846 -173.2654 -55.242 -177.0666 65.9527 20.1117 141.1473 -99.9389 142.4054 -96.559 22.3548 -98.3078 22.7278 141.6416 -104.7833 74.0073 16.8855 -164.3239 133.6106 -47.5987 178.7166 -1.5334 -0.1005 179.6494 -178.7023 1.5206 0.1256 -179.6515 -0.0562 179.8439 -179.8081 0.0919 0.0069 -179.806 179.7859 -0.027 179.9615 0.1951 0.0614 -179.705 -179.9376 -0.1709 -0.1243 179.6424 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00092 0.00184 0.00266 0.00290 0.00421 0.00465 0.00553 0.00779 0.00845 0.01064 0.01564 0.01709 0.01714 0.01749 0.02008 0.02065 0.02214 0.02304 0.02456 0.02569 0.02643 0.02825 0.02870 0.02900 0.03832 0.03912 0.03988 0.04159 0.04228 0.04280 0.04335 0.04423 0.04595 0.04604 0.04676 0.04755 0.04834 0.04944 0.05042 0.05432 0.05739 0.06216 0.06339 0.06412 0.06929 0.07369 0.07681 0.08078 0.08391 0.09305 0.09422 0.10298 0.10913 0.11149 0.11429 0.11641 0.11678 0.11758 0.12009 0.12099 0.12301 0.12500 0.13283 0.13953 0.14327 0.14993 0.15140 0.15422 0.16202 0.16986 0.17507 0.17811 0.18361 0.18796 0.19249 0.19692 0.20271 0.21075 0.21988 0.22751 0.24015 0.24580 0.24836 0.25747 0.25945 0.26105 0.26386 0.27106 0.27789 0.28739 0.29339 0.29550 0.31411 0.31732 0.32439 0.32825 0.32980 0.33106 0.33193 0.33234 0.33407 0.33604 0.33624 0.33905 0.33924 0.34233 0.34311 0.34346 0.34785 0.35311 0.35546 0.35631 0.35941 0.36093 0.37264 0.37350 0.38477 0.40890 0.41397 0.41674 0.42380 0.46161 0.46280 0.46996 0.49884 0.50229 0.51974 0.54482 0.58834 Angle between quadratic step and forces= 79.30 degrees. 1 2 0.00055872 0.00000016 0.00000011 0.00000002 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 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 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.34351 2.73722 1.82424 2.55737 2.78254 2.51920 2.51530 1.93694 2.52686 2.52108 2.96485 2.94132 2.89231 2.92299 2.91251 2.89942 2.93842 2.90865 2.06630 2.91608 2.06394 2.07115 2.06356 2.06232 2.05366 2.06099 2.85709 2.06385 2.06788 2.06427 2.06609 2.06645 2.06588 2.06734 2.06319 2.64148 2.64663 2.03827 2.63634 2.04971 2.63133 2.05094 2.62543 2.04664 2.63003 2.04668 2.03883 1.92935 2.13822 1.85118 2.29294 1.87142 2.06595 2.32915 1.82923 1.94304 1.94053 1.80994 1.81475 2.03669 1.92186 1.75461 1.93946 2.00435 1.91679 1.94454 1.89996 1.83427 1.99223 1.86229 1.99419 1.89689 1.87829 1.85313 1.94149 1.90902 1.97483 1.92563 1.86000 1.85290 1.93972 1.92413 1.94171 1.94478 1.86194 1.97278 1.84840 1.86586 1.94928 1.92132 1.90238 1.95594 1.90906 1.91460 1.91381 1.90211 1.86615 1.96799 1.90439 1.94942 1.87707 1.88774 1.87354 1.95998 1.90443 1.95717 1.86644 1.89441 1.87747 2.11766 2.10240 2.06294 1.94104 2.13160 2.21054 2.11842 2.08956 2.07520 2.11907 2.08960 2.07452 2.07394 2.10547 2.10378 2.07334 2.10692 2.10292 1.93168 2.13945 2.21205 2.08307 2.08145 2.11866 0.88837 -1.12626 3.09217 3.12162 -0.18919 0.01943 2.99180 0.95179 3.09142 -1.16493 -2.24027 -0.10064 1.92620 -0.01195 3.12728 -3.10927 0.02997 -0.02061 3.11963 -2.95664 0.18361 -0.00033 -3.13944 0.01303 -3.12715 -1.36021 2.89478 0.72875 0.73067 -1.29752 2.81964 2.85045 0.82226 -1.34377 1.56318 -0.63530 -2.70766 -0.52941 -2.72788 1.48294 -2.72405 1.36066 -0.71170 -1.06436 3.13648 1.02069 1.07879 -1.00356 -3.11935 3.14121 1.05886 -1.05693 -0.66500 -2.82045 1.41276 1.38003 -0.77542 -2.82540 -2.79662 1.33111 -0.71887 0.93400 3.01851 -1.19613 -0.99176 1.09275 -3.12189 -3.12501 -1.04051 1.02805 1.27488 -2.94207 -0.86384 -3.02828 -0.96204 1.11619 -0.91190 1.15433 -3.05063 0.11470 -1.99905 2.22336 2.31196 0.19821 -1.86257 -1.87355 2.29589 0.23511 -3.02741 1.12954 -0.91216 1.14389 -0.98235 -3.02405 -0.96416 -3.09039 1.15109 0.35102 2.46349 -1.74426 2.48544 -1.68527 0.39016 -1.71579 0.39668 2.47211 -1.82881 1.29167 0.29471 -2.86799 2.33195 -0.83075 3.11919 -0.02676 -0.00175 3.13547 -3.11894 0.02654 0.00219 -3.13551 -0.00098 3.13887 -3.13824 0.00160 0.00012 -3.13821 3.13786 -0.00047 3.14092 0.00341 0.00107 -3.13644 -3.14050 -0.00298 -0.00217 3.13535 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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3.13540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.002103 0.000559 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.851761e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 652 A 630 A 630 993 652 85 85 1960.8990199193 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0568347314 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.861244 0.000000 10.277212 2.822729 0.000000 10.974224 2.677475 1.353302 0.000000 12.450990 4.690570 2.203442 2.192147 0.000000 8.316960 1.448474 2.504824 3.041918 4.583683 0.000000 9.041504 2.492529 3.148115 3.674093 4.785679 1.568933 0.000000 6.783487 2.479944 3.861738 4.501043 6.019206 1.556479 2.462489 0.000000 8.355179 2.988715 4.556967 4.921194 6.270657 2.396082 1.546780 2.476890 0.000000 6.825452 3.197133 4.935428 5.453278 6.943076 2.470045 2.470568 1.554945 1.543121 0.000000 8.812089 2.343268 1.472456 2.478214 3.648742 1.530545 2.638482 2.530552 3.822817 3.801714 0.000000 6.073840 2.843365 4.568606 4.998949 6.757993 2.598412 3.845265 1.539189 3.717852 2.598770 3.248617 0.000000 9.113915 3.831215 3.565839 4.480031 4.996083 2.565107 1.541236 3.070436 2.526835 3.119395 3.027822 4.586409 0.000000 10.519907 2.909549 3.188962 3.299320 4.195225 2.614993 1.534310 3.861998 2.545506 3.828424 3.371572 5.073261 2.501661 0.000000 4.562181 4.328584 5.928324 6.471791 8.129735 3.932380 4.968867 2.530512 4.581049 3.141468 4.519847 1.511905 5.456254 6.333932 0.000000 11.271897 4.114338 1.333103 2.146407 1.337157 3.667481 3.960765 4.972883 5.481327 5.977587 2.557396 5.789883 3.978165 3.772985 7.072501 0.000000 4.027694 5.091577 7.080870 7.488826 9.274493 4.897359 5.758559 3.502153 5.024797 3.578299 5.723495 2.537255 6.366781 7.067633 1.397813 8.277086 0.000000 4.025836 5.267316 6.301363 7.055856 8.457981 4.607059 5.618115 3.222408 5.429502 3.983992 4.845798 2.528661 5.758805 7.062770 1.400536 7.290473 2.401140 0.000000 2.733207 6.465976 8.327956 8.817387 10.530778 6.167171 6.944771 4.690429 6.145677 4.650727 6.922164 3.825216 7.381224 8.314912 2.435321 9.474024 1.395088 2.786292 0.000000 2.733947 6.604462 7.667055 8.446690 9.809556 5.934753 6.825436 4.481348 6.482099 4.970996 6.206405 3.817723 6.856270 8.308472 2.435835 8.614219 2.787129 1.392441 2.425172 0.000000 12.251879 3.951824 2.160986 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AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:6.7791,-.4005,.5234;-1.8082,.1974,-1.5795;-3.4624,-1.2035,.2286;-4.0693,-1.104,-.977;-5.6153,-1.5864,.5004;-1.4812,.2762,-.1706;-2.0395,1.5941,.472;.0571,.3751,.0451;-.9925,2.6175,-.0271;.3715,1.8979,.0264;-2.0086,-1.0432,.3984;.8872,-.4542,-.951;-2.0052,1.5195,2.011;-3.4561,1.979,.0255;2.3588,-.452,-.6043;-4.4236,-1.5055,1.1016;3.2761,.3105,-1.3329;2.8339,-1.2011,.4796;4.63,.3339,-.9974;4.1807,-1.1924,.8329;-5.3678,-1.3236,-.7839;5.0648,-.4192,.0862;.2594,-.012,1.0474;-1.0187,3.5327,.5684;-1.2298,2.9078,-1.0569;.992,2.1613,-.8327;.9354,2.178,.9178;-1.8229,-1.1228,1.4662;-1.5354,-1.8852,-.108;.7467,-.0572,-1.9587;.5257,-1.487,-.9623;-1.0166,1.2648,2.3998;-2.2804,2.4941,2.4229;-2.7216,.7886,2.3963;-4.2196,1.3307,.4636;-3.6727,2.9978,.36;-3.5649,1.9586,-1.0607;-1.5542,1.0112,-2.0322;-4.2193,-1.6585,2.1496;2.936,.8955,-2.1806;2.1442,-1.8064,1.0589;5.3308,.9271,-1.5718;4.5365,-1.7785,1.6714;-6.0893,-1.2835,-1.5851;-3.525,-.7457,-1.7681; 0.6741660 0.1021964 0.0975833 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= 630 RedAO= T EigKep= 1.29D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 9.73D-07 NBFU= 628 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= 639 639 639 639 639 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51174568636 -1361.51174569 1 1.356330528534e+03 -7.087347832005e+03 2.408669289703e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 13957 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.54D+02 7.23D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 4.07D+01 9.98D-01. 135 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 2.78D-01 4.35D-02. 135 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 1.20D-03 2.49D-03. 135 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 3.43D-06 2.07D-04. 116 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 6.41D-09 9.44D-06. 32 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 8.76D-12 2.91D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 8.76D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 826 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.014 13.355 251.309 11.589 -27.728 277.175 392.877 17.056 276.999 12.728 -38.011 325.499 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT120068.400S 2024-12-24T04:51:31.000 -101.56151 -19.15515 -14.47271 -14.45905 -14.36558 -10.30041 -10.29872 -10.26016 -10.25397 -10.24402 -10.19876 -10.19526 -10.19297 -10.19234 -10.18918 -10.18819 -10.18762 -10.18035 -10.17122 -10.17013 -10.16673 -10.16564 -9.47607 -7.24048 -7.23101 -7.23069 -1.16961 -1.05857 -0.97590 -0.93289 -0.90067 -0.86565 -0.84997 -0.80089 -0.79599 -0.76657 -0.75715 -0.71975 -0.71520 -0.69700 -0.69124 -0.68379 -0.64858 -0.63043 -0.61687 -0.60118 -0.58880 -0.56735 -0.55653 -0.54159 -0.52201 -0.51795 -0.50826 -0.49134 -0.48989 -0.48178 -0.47498 -0.47078 -0.45910 -0.44267 -0.43933 -0.43181 -0.42946 -0.42561 -0.41660 -0.40363 -0.39788 -0.39561 -0.38589 -0.37852 -0.36904 -0.36388 -0.36190 -0.35631 -0.34963 -0.34939 -0.34142 -0.33710 -0.33138 -0.32731 -0.32503 -0.31867 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2.27648 2.28540 2.28828 2.29155 2.31060 2.32137 2.33494 2.33996 2.35984 2.36511 2.39925 2.40115 2.40751 2.41177 2.41736 2.42996 2.44172 2.45546 2.46820 2.47643 2.48329 2.50714 2.51869 2.52485 2.53108 2.54031 2.54268 2.55326 2.56518 2.56789 2.57505 2.58828 2.59554 2.60860 2.61879 2.62236 2.62893 2.63733 2.65048 2.65588 2.66523 2.67771 2.68381 2.69124 2.69584 2.71333 2.71977 2.73723 2.74372 2.74991 2.75986 2.76332 2.77019 2.77662 2.79883 2.81030 2.81510 2.81888 2.82670 2.83354 2.84023 2.84730 2.86770 2.87923 2.88911 2.89260 2.89429 2.90388 2.92036 2.92656 2.93516 2.94099 2.94763 2.95592 2.96550 2.99133 3.01519 3.01970 3.03606 3.06412 3.08165 3.09478 3.10058 3.10623 3.11465 3.13622 3.14973 3.15811 3.18409 3.21340 3.21966 3.24345 3.26030 3.27287 3.30092 3.31112 3.32421 3.35926 3.38792 3.40962 3.45118 3.49296 3.49903 3.50646 3.59905 3.61445 3.65783 3.66867 3.67756 3.69129 3.74030 3.76307 3.78840 3.79507 3.80813 3.80944 3.83683 3.84981 3.85951 3.86642 3.88834 3.90877 3.92300 3.97162 3.98673 4.04101 4.08845 4.12406 4.14954 4.15026 4.16643 4.24884 4.28784 4.34219 4.35395 4.39585 4.41043 4.45586 4.74361 4.82707 4.83327 5.11988 5.20813 5.43323 5.48293 5.66283 9.77112 23.56084 23.74467 23.79244 23.85774 23.88033 23.89125 23.90634 23.91537 23.92608 23.94739 23.95271 23.98258 24.00633 24.01112 24.06215 24.08976 24.16922 25.82596 26.11155 26.59575 35.44180 35.48679 35.63813 49.97890 215.76261 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.332680 -0.298946 0.257241 -0.185532 -0.189882 0.375402 0.442019 0.324565 -0.549459 -0.642867 -0.753692 -0.555710 -0.659251 -0.595914 0.711833 0.069810 -0.187797 -0.712656 -0.721266 -0.742630 0.027212 0.758466 0.180868 0.179220 0.172644 0.173704 0.182188 0.226393 0.246946 0.155916 0.163001 0.175243 0.168686 0.146726 0.157320 0.171431 0.172514 0.300522 0.218813 0.151617 0.160636 0.178602 0.178546 0.221620 0.413216 1.00000 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 Cl O N N N C C C C C C C C C C C C C C C C C 0.332680 0.001576 0.257241 0.227684 -0.189882 0.375402 0.442019 0.505433 -0.197596 -0.286975 -0.280353 -0.236794 -0.168596 -0.094649 0.711833 0.288623 -0.036180 -0.552020 -0.542664 -0.564083 0.248832 0.758466 1.00000 -6.26929717e+00 -6.76895605e-01 -7.44710095e-01 3.79014104e+02 1.33554675e+01 2.51308721e+02 1.15885069e+01 -2.77278170e+01 2.77174522e+02 -19.1431 -5.2879 -0.0019 -0.0015 -0.0011 16.6297 25.3320 36.9784 39.9289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2611 34.2699 39.8634 66.1416 70.3494 92.2582 108.7872 120.0534 143.9009 167.0582 215.3446 239.3799 253.1639 265.9483 288.7298 292.5634 304.4879 321.9238 324.7807 363.2169 376.7157 395.5087 400.2188 411.1016 419.6113 433.2616 449.4146 485.8617 527.0219 542.8971 594.6895 608.1165 644.6106 646.2351 657.5321 673.7427 690.8644 716.5279 724.7442 763.7950 783.0937 818.1710 833.3102 854.2334 867.8122 882.5699 901.4327 911.0719 929.7790 942.0898 951.4243 962.7911 966.7931 969.4685 982.2056 995.5399 1023.4590 1026.2788 1043.6032 1057.9705 1063.1645 1073.7671 1092.3381 1102.6486 1122.9309 1129.9815 1142.5440 1148.6738 1172.9835 1200.7062 1202.7384 1226.1841 1227.7769 1234.1240 1248.7986 1270.9945 1278.2783 1282.2977 1300.1360 1317.7375 1322.3683 1331.8512 1341.6170 1347.4666 1364.2238 1374.8380 1383.3216 1391.8959 1408.4816 1418.7631 1432.1306 1438.7540 1448.5597 1479.1263 1483.7688 1487.5991 1492.4288 1501.3971 1502.7563 1506.5243 1515.0799 1521.8055 1529.6775 1572.2045 1611.4700 1628.0645 3021.9606 3027.2348 3032.5886 3039.1821 3041.9159 3055.7534 3076.0867 3085.6970 3087.2856 3089.5072 3093.3227 3095.9297 3102.9839 3103.9926 3163.2216 3167.8065 3170.7361 3196.8374 3197.8920 3266.3343 3271.6162 3421.2774 3803.6996 5.3599 6.4454 4.0635 5.4152 3.2701 3.6559 3.4355 4.7879 6.9397 2.4656 1.8610 3.6947 2.1628 2.0139 2.1499 2.5342 1.3975 2.9721 4.7805 3.0527 2.1915 2.8475 2.5895 3.1453 2.8700 2.7724 2.6194 3.3502 2.8687 2.6870 3.5128 3.5092 6.8555 2.1486 5.2498 2.7553 1.6521 3.7251 4.4604 2.9683 1.6980 2.6989 1.2543 2.1108 2.7234 2.6287 1.8356 1.4603 1.4190 1.8534 2.0734 1.3693 5.1043 1.5045 1.3666 2.4132 1.5323 3.7231 2.3073 2.9872 2.2948 1.8841 2.9296 3.2615 1.6936 1.9946 1.4277 1.5036 1.7908 1.6024 1.1428 3.0181 2.0116 2.0648 1.8012 1.5124 2.3787 1.6563 1.4993 2.1947 1.5484 1.4157 1.5466 1.5898 1.3528 2.2019 1.7409 1.4362 1.3208 1.4412 2.2649 1.2544 2.4215 1.0718 1.1120 1.1055 1.1020 1.0798 1.0577 1.0857 2.3120 1.1626 2.5441 3.0650 6.5276 5.8621 1.0662 1.0370 1.0394 1.0621 1.0826 1.0630 1.0974 1.1008 1.0976 1.0997 1.0729 1.1025 1.1023 1.1008 1.0898 1.1031 1.0899 1.0940 1.0948 1.1021 1.1058 1.0882 1.0667 0.0020 0.0045 0.0038 0.0140 0.0095 0.0183 0.0240 0.0407 0.0847 0.0405 0.0508 0.1247 0.0817 0.0839 0.1056 0.1278 0.0763 0.1815 0.2971 0.2373 0.1832 0.2624 0.2444 0.3132 0.2977 0.3066 0.3117 0.4660 0.4694 0.4666 0.7319 0.7646 1.6784 0.5287 1.3373 0.7369 0.4646 1.1268 1.3804 1.0203 0.6135 1.0644 0.5132 0.9075 1.2084 1.2064 0.8788 0.7142 0.7228 0.9692 1.1058 0.7478 2.8110 0.8332 0.7768 1.4092 0.9457 2.3104 1.4805 1.9700 1.5282 1.2799 2.0595 2.3364 1.2582 1.5005 1.0980 1.1689 1.4517 1.3611 0.9740 2.6736 1.7866 1.8529 1.6550 1.4395 2.2900 1.6046 1.4932 2.2454 1.5953 1.4796 1.6401 1.7007 1.4834 2.4522 1.9627 1.6393 1.5438 1.7093 2.7369 1.5299 2.9937 1.3816 1.4424 1.4413 1.4462 1.4341 1.4073 1.4518 3.1268 1.5864 3.5074 4.4637 9.9873 9.1548 5.7368 5.5991 5.6318 5.7803 5.9019 5.8480 6.1178 6.1755 6.1637 6.1843 6.0485 6.2260 6.2533 6.2488 6.4246 6.5218 6.4559 6.5871 6.5967 6.9279 6.9733 7.5050 9.0929 0.5401 0.2607 0.5136 1.2928 1.8924 4.3826 4.7343 10.5408 4.0211 13.8718 10.7046 8.0176 85.9078 4.4755 31.4185 13.6891 29.2305 8.2439 3.7088 8.8029 48.5394 9.0579 2.8737 4.6282 0.0821 3.5189 7.6906 1.9841 2.0894 43.1190 2.0094 36.5041 0.1391 152.5743 19.7538 22.7518 63.0919 3.5950 12.8676 27.1354 7.3499 24.1677 0.1548 36.5924 45.7976 16.1210 8.8877 24.3614 1.5608 1.2489 8.5948 0.0847 19.3858 3.9848 0.1029 5.3768 1.7255 56.2611 10.3060 6.9817 26.6935 14.2712 54.7639 64.3677 8.0477 17.4532 134.3253 46.8391 52.0339 23.7094 1.2504 4.6930 4.2854 2.1953 10.6004 14.4288 10.9833 6.6152 35.1593 1.2402 11.2211 1.5610 3.0099 1.1503 4.1851 165.3656 6.7163 14.6990 11.1396 43.0801 7.0257 10.1963 47.8050 3.4914 20.5567 16.7463 7.5277 14.6960 12.1766 13.6880 113.8624 29.2293 55.8532 16.6811 1.6756 3.1199 54.4069 20.9089 44.7660 47.6847 17.4631 36.2113 17.4039 1.0870 23.1495 74.1784 32.4497 55.4259 52.4708 45.6997 14.0844 0.3950 11.7459 3.9331 0.3672 30.3380 22.2466 650.5903 109.9781 0.03 0.15 -0.07 0.03 -0.00 0.02 -0.06 0.01 -0.05 -0.04 0.07 -0.05 -0.08 0.11 -0.09 -0.00 -0.05 0.03 0.03 -0.04 0.04 -0.00 -0.10 0.06 0.07 -0.07 0.07 0.05 -0.11 0.04 -0.06 -0.05 -0.02 -0.01 -0.15 0.09 0.02 -0.06 0.04 0.05 0.01 0.04 -0.00 -0.09 0.06 -0.09 0.04 -0.07 -0.03 -0.17 -0.07 0.05 0.06 0.14 -0.03 -0.10 -0.11 0.06 0.13 0.10 -0.05 0.12 -0.08 0.02 0.05 -0.02 -0.04 -0.09 0.07 0.10 -0.08 0.09 0.07 -0.04 0.07 0.03 -0.14 0.02 0.08 -0.13 0.02 -0.07 -0.09 -0.02 -0.08 -0.05 -0.05 -0.04 -0.21 0.07 0.01 -0.15 0.17 0.01 -0.07 0.05 0.02 -0.07 0.05 0.01 -0.07 0.03 0.02 0.03 0.03 0.08 0.01 0.05 0.06 0.03 0.04 0.01 0.03 0.05 -0.11 0.00 -0.07 -0.07 -0.28 -0.13 0.07 0.12 0.24 -0.05 -0.15 -0.20 0.09 0.25 0.17 -0.04 0.18 -0.09 -0.01 0.06 -0.04 -0.10 0.15 0.18 -0.04 0.03 -0.04 0.00 0.01 0.00 -0.05 0.08 0.04 0.01 0.03 0.09 0.02 -0.03 -0.05 0.09 -0.03 0.02 0.03 -0.07 -0.12 0.08 -0.05 -0.04 0.07 -0.08 -0.10 0.02 -0.03 -0.06 -0.01 -0.07 -0.16 0.19 -0.05 0.01 0.07 0.01 0.12 -0.02 -0.09 -0.14 0.04 -0.02 0.04 -0.01 -0.03 -0.07 -0.04 -0.11 -0.14 -0.03 0.03 0.02 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0.000005483 -0.000004465 -0.000002268 -0.000011226 0.000002768 0.000001422 -0.000013731 0.000009952 0.000005895 -0.000014937 -0.000003218 0.000003693 -0.000006755 0.000004785 0.000000811 -0.000003108 0.000007918 -0.000000618 0.000005709 0.000005558 -0.000008236 0.000008010 0.000015644 0.000014677 -0.000008629 -0.000011119 -0.000010765 0.000010965 0.000006243 0.000002477 -0.000002297 -0.000006784 -0.000008738 0.000009143 0.000011991 0.000003528 -0.000002155 -0.000003117 0.000002176 0.000006566 -0.000014695 0.000007552 0.000014180 -0.000011251 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.7157,4.4776,1.7789;-1.0435,-1.2113,-1.8253;-1.5909,-3.4073,-.1384;-1.7994,-3.7494,-1.4311;-2.8419,-5.2206,-.1844;-1.1953,-.9488,-.4089;-2.6414,-.4404,-.0745;-.2716,.2172,.0492;-2.5364,1.0329,-.5339;-1.1208,1.5056,-.1418;-.757,-2.2581,.2515;1.0963,.2511,-.6557;-2.9134,-.497,1.4415;-3.7694,-1.1771,-.8086;2.013,1.2993,-.0669;-2.2274,-4.3225,.5926;2.2647,2.5019,-.7334;2.6146,1.0959,1.1814;3.0894,3.4809,-.1787;3.4409,2.0592,1.7543;-2.5685,-4.8357,-1.4322;3.6666,3.2458,1.063;-.0897,.0728,1.1177;-3.3295,1.6418,-.0946;-2.6679,1.0851,-1.6208;-.6912,2.1499,-.9117;-1.1363,2.088,.7811;-.8165,-2.201,1.3351;.2675,-2.4978,-.0356;.9506,.4467,-1.7203;1.5773,-.7285,-.5748;-2.1534,.0254,2.027;-3.8753,-.0213,1.6507;-2.9737,-1.5272,1.8031;-3.9314,-2.1844,-.4158;-4.7052,-.6272,-.6714;-3.5836,-1.2487,-1.8821;-1.3392,-.4527,-2.3439;-2.2185,-4.3029,1.671;1.816,2.6829,-1.7041;2.4407,.1687,1.7179;3.2783,4.4074,-.7068;3.9029,1.8888,2.719;-2.9043,-5.3089,-2.3418;-1.503,-3.0948,-2.162; Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.7157,4.4776,1.7789;-1.0435,-1.2113,-1.8253;-1.5909,-3.4073,-.1384;-1.7994,-3.7494,-1.4311;-2.8419,-5.2206,-.1844;-1.1953,-.9488,-.4089;-2.6414,-.4404,-.0745;-.2716,.2172,.0493;-2.5364,1.0329,-.5339;-1.1208,1.5056,-.1418;-.757,-2.2581,.2515;1.0963,.2511,-.6557;-2.9134,-.497,1.4415;-3.7694,-1.1771,-.8086;2.013,1.2993,-.0669;-2.2274,-4.3225,.5926;2.2647,2.5019,-.7333;2.6146,1.0959,1.1814;3.0894,3.4809,-.1787;3.4409,2.0592,1.7543;-2.5685,-4.8357,-1.4322;3.6666,3.2458,1.063;-.0897,.0728,1.1177;-3.3295,1.6418,-.0946;-2.6679,1.0851,-1.6208;-.6912,2.1499,-.9117;-1.1363,2.088,.7811;-.8165,-2.201,1.3351;.2675,-2.4978,-.0356;.9506,.4467,-1.7203;1.5773,-.7285,-.5748;-2.1534,.0254,2.0269;-3.8753,-.0213,1.6507;-2.9737,-1.5272,1.8031;-3.9314,-2.1844,-.4158;-4.7052,-.6272,-.6714;-3.5836,-1.2487,-1.8821;-1.3392,-.4527,-2.3439;-2.2185,-4.3029,1.671;1.816,2.6829,-1.7041;2.4407,.1687,1.7179;3.2783,4.4074,-.7068;3.9029,1.8888,2.719;-2.9043,-5.3089,-2.3418;-1.503,-3.0948,-2.162; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction metconazole_cis CONF27 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 652 A 630 A 630 993 652 85 85 1960.8990199192 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0568347314 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.861244 0.000000 10.277212 2.822729 0.000000 10.974224 2.677475 1.353302 0.000000 12.450990 4.690570 2.203442 2.192147 0.000000 8.316960 1.448474 2.504824 3.041918 4.583683 0.000000 9.041504 2.492529 3.148115 3.674093 4.785679 1.568933 0.000000 6.783487 2.479944 3.861738 4.501043 6.019206 1.556479 2.462489 0.000000 8.355179 2.988715 4.556967 4.921194 6.270657 2.396082 1.546780 2.476890 0.000000 6.825452 3.197133 4.935428 5.453278 6.943076 2.470045 2.470568 1.554945 1.543121 0.000000 8.812089 2.343268 1.472456 2.478214 3.648742 1.530545 2.638482 2.530552 3.822817 3.801714 0.000000 6.073840 2.843365 4.568606 4.998949 6.757993 2.598412 3.845265 1.539189 3.717852 2.598770 3.248617 0.000000 9.113915 3.831215 3.565839 4.480031 4.996083 2.565107 1.541236 3.070436 2.526835 3.119395 3.027822 4.586409 0.000000 10.519907 2.909549 3.188962 3.299320 4.195225 2.614993 1.534310 3.861998 2.545506 3.828424 3.371572 5.073261 2.501661 0.000000 4.562181 4.328584 5.928324 6.471791 8.129735 3.932380 4.968867 2.530512 4.581049 3.141468 4.519847 1.511905 5.456254 6.333932 0.000000 11.271897 4.114338 1.333103 2.146407 1.337157 3.667481 3.960765 4.972883 5.481327 5.977587 2.557396 5.789883 3.978165 3.772985 7.072501 0.000000 4.027694 5.091577 7.080870 7.488826 9.274493 4.897359 5.758559 3.502153 5.024797 3.578299 5.723495 2.537255 6.366781 7.067633 1.397813 8.277086 0.000000 4.025836 5.267316 6.301363 7.055856 8.457981 4.607059 5.618115 3.222408 5.429502 3.983992 4.845798 2.528661 5.758805 7.062770 1.400536 7.290473 2.401140 0.000000 2.733207 6.465976 8.327956 8.817387 10.530778 6.167171 6.944771 4.690429 6.145677 4.650727 6.922164 3.825216 7.381224 8.314912 2.435321 9.474024 1.395088 2.786292 0.000000 2.733947 6.604462 7.667055 8.446690 9.809556 5.934753 6.825436 4.481348 6.482099 4.970996 6.206405 3.817723 6.856270 8.308472 2.435835 8.614219 2.787129 1.392441 2.425172 0.000000 12.251879 3.951824 2.160986 1.331039 1.334097 4.247498 4.600849 5.744784 5.937031 6.631291 3.572176 6.317333 5.215505 3.900893 7.777669 2.116508 8.814151 8.299370 10.136565 9.685354 0.000000 1.769312 7.098767 8.564379 9.221175 10.751592 6.587777 7.394093 5.070430 6.776770 5.234400 7.107713 4.304558 7.579427 8.852079 2.792870 9.604153 2.397001 2.396394 1.389318 1.391754 10.507779 0.000000 6.552216 3.349576 3.992815 4.901872 6.106552 2.143926 2.862863 1.093437 3.104235 2.168590 2.574616 2.140909 2.898730 4.337448 2.707189 4.915693 3.856226 2.892094 4.837666 4.100733 6.061339 4.917397 0.000000 8.733743 4.044893 5.340303 5.761309 6.880278 3.371202 2.193037 3.376609 1.092189 2.213424 4.684803 4.672992 2.665951 2.940980 5.353557 6.104130 5.695907 6.104044 6.677779 7.030755 6.657842 7.270406 3.798465 0.000000 8.808211 2.820256 4.851763 4.915581 6.469574 2.788198 2.172276 3.047072 1.096007 2.181209 4.281855 3.974393 3.455550 2.643958 4.936682 5.859690 5.208190 5.979722 6.400487 7.046791 5.924696 7.210887 3.895049 1.754101 0.000000 6.472479 3.500844 5.682445 6.024888 7.712229 3.179421 3.348678 2.198847 2.189804 1.091990 4.559383 2.620338 4.181116 4.533731 2.958026 6.820201 2.982142 4.052235 4.074598 4.918385 7.252165 4.908279 2.965648 2.808320 2.354501 0.000000 6.399429 4.205535 5.590221 6.277591 7.566787 3.262108 3.064272 2.187064 2.191507 1.091333 4.394649 3.228503 3.205637 4.485623 3.355482 6.505419 3.745918 3.900546 4.551769 4.679645 7.408595 4.948555 2.295629 2.403335 3.019966 1.751458 0.000000 8.683632 3.319471 2.055782 3.318945 3.940733 2.180100 2.901172 2.792462 4.112042 4.001587 1.086752 3.692507 2.703978 3.789927 4.714161 2.653834 5.990787 4.760855 7.059157 6.037379 4.203483 7.059712 2.396942 4.808961 4.791976 4.898351 4.336374 0.000000 8.469590 2.564502 2.071617 2.790346 4.135801 2.162977 3.563184 2.769250 4.536049 4.238635 1.090631 2.937221 4.037705 4.317284 4.179107 3.154228 5.428830 4.461409 6.612710 5.834343 3.931869 6.763796 2.839962 5.484383 4.895553 4.825695 4.864850 1.772625 0.000000 6.532150 2.595409 4.880041 5.025238 6.990001 2.876089 4.049424 2.162771 3.729635 2.811366 3.757613 1.092143 5.081097 5.074080 2.142271 6.180170 2.631534 3.407368 4.019679 4.568901 6.353802 4.791517 3.045718 4.731875 3.675704 2.500024 3.647726 4.412273 3.460402 0.000000 6.518654 2.943673 4.171793 4.610956 6.313549 2.786251 4.258009 2.168405 4.475105 3.529679 2.910545 1.094276 4.927983 5.370600 2.135328 5.362416 3.306544 2.736524 4.490272 4.082761 5.898474 4.779397 2.507087 5.470455 4.733365 3.680307 4.139400 3.397978 2.266370 1.756690 0.000000 8.189498 4.195304 4.097429 5.131500 5.734505 2.792876 2.207078 2.736653 2.778452 2.821468 3.211951 4.219933 1.092366 3.478217 4.833770 4.578997 5.768164 4.959318 6.655250 5.958706 5.980674 6.721016 2.255589 2.914982 3.833218 3.909889 2.615485 2.687457 4.059715 4.884033 4.610338 0.000000 9.698560 4.638654 4.459239 5.263587 5.609631 3.504912 2.162016 3.950738 2.770613 3.623751 4.084739 5.487268 1.093328 2.719385 6.274205 4.726072 7.053346 6.602091 8.007463 7.606944 5.864343 8.240104 3.824097 2.471775 3.658447 4.627993 3.564699 3.769163 5.112686 5.905205 5.931568 1.763184 0.000000 9.756279 4.121962 3.035882 4.095982 4.196251 2.896585 2.194805 3.663398 3.493873 4.051432 2.802773 5.076681 1.093519 2.752651 6.029320 3.136233 7.078720 6.204553 8.109887 7.349221 4.645169 8.211125 3.368541 3.710908 4.317521 5.108945 4.182114 2.307852 3.850761 5.631215 5.196510 1.770208 1.761832 0.000000 11.134237 3.357584 2.655340 2.832958 3.234071 3.002177 2.195927 4.402068 3.508623 4.646573 3.244668 5.591624 2.707994 1.093217 6.898775 2.914205 7.775199 7.494114 9.024618 8.778830 3.149655 9.455326 4.712244 3.886504 3.706453 5.434187 5.243834 3.573314 4.227764 5.697170 5.700046 3.743212 2.992059 2.504583 0.000000 10.991617 3.883346 4.208602 4.332336 4.980792 3.534349 2.156449 4.570456 2.734602 4.204390 4.370355 5.867544 2.773394 1.093988 7.014977 4.625253 7.640286 7.744741 8.824671 8.913956 4.780825 9.385854 4.999346 2.715366 2.825550 4.886875 4.713608 4.650194 5.350805 5.851561 6.284008 3.770739 2.539221 3.151421 1.757509 0.000000 10.727205 2.541043 3.416307 3.104898 4.382684 2.822153 2.192852 4.104725 2.849532 4.084200 3.682540 5.065045 3.472826 1.091793 6.411644 4.172771 7.042009 7.300714 8.354692 8.573773 3.754943 9.024418 4.790919 3.408054 2.520657 4.567075 4.920896 4.349016 4.449837 4.843513 5.349271 4.353112 3.751264 3.745730 1.773762 1.763514 0.000000 8.829982 0.965348 3.695605 3.451548 5.445575 2.002833 2.616519 2.704832 2.629895 2.955073 3.214788 3.045823 4.099928 2.964422 4.414950 4.938400 4.930751 5.518978 6.306744 6.779025 4.642545 7.095411 3.717631 3.661681 2.157140 3.040509 4.032625 4.106703 3.477397 2.537940 3.422289 4.471702 4.751277 4.585217 3.665445 3.762624 2.425741 0.000000 11.188927 4.812801 2.114260 3.178848 2.161809 4.077166 4.259716 5.181915 5.782194 6.183112 2.886586 6.094280 3.875657 4.280795 7.232593 1.078605 8.496239 7.262656 9.601234 8.515379 3.168005 9.590995 4.897412 6.300155 6.330020 7.116335 6.542695 2.548852 3.514493 6.641006 5.676995 4.343437 4.591082 2.879641 3.431851 5.018156 4.880221 5.631814 0.000000 4.874508 4.832825 7.151898 7.383794 9.299011 4.892334 5.681484 3.675889 4.799555 3.528725 5.904121 2.744294 6.509531 6.848271 2.152624 8.408364 1.084658 3.388580 2.141348 3.871732 8.707933 3.376177 4.290406 5.491022 4.760813 2.682949 3.904691 6.326099 5.658718 2.397918 3.601404 6.061302 7.138521 7.277867 7.640875 7.385732 6.681746 4.494139 8.744779 0.000000 4.872995 5.157305 5.699756 6.576127 7.782610 4.358002 5.423221 3.184822 5.530750 4.234419 4.273719 2.729192 5.402359 6.838129 2.155637 6.574795 3.388768 1.085312 3.871548 2.139088 7.749769 3.376458 2.602348 6.225026 6.171244 4.544133 4.166120 4.046124 3.860988 3.757527 2.609001 4.606669 6.319203 5.674377 7.119918 7.576628 7.159709 5.583253 6.457963 4.292093 0.000000 2.872246 7.176259 9.225098 9.635417 11.420546 6.985034 7.677489 5.543570 6.725214 5.300168 7.850553 4.694605 8.185673 8.992644 3.416295 10.402553 2.158484 3.869322 1.083036 3.405551 10.961170 2.152266 5.784588 7.189372 6.872434 4.571171 5.204092 8.037882 7.562843 4.704578 5.411885 7.495222 8.737562 8.978130 9.773236 9.438437 8.969928 6.900953 10.570665 2.471224 4.954562 0.000000 2.871606 7.397788 8.148324 9.029283 10.220848 6.620182 7.487097 5.229525 7.264919 5.793848 6.708183 4.684881 7.333879 8.983784 3.417671 8.982324 3.870174 2.156986 3.404853 1.083056 10.214212 2.153959 4.669347 7.764395 7.915477 5.861433 5.402716 6.396419 6.328138 5.522955 4.807032 6.374149 8.080250 7.732744 9.369854 9.587681 9.330709 7.654803 8.769665 4.954759 2.469616 4.297598 0.000000 13.069821 4.529922 3.193096 2.117153 2.160070 5.066325 5.377030 6.571620 6.604692 7.379646 4.543503 7.054114 6.121090 4.491250 8.545341 3.168901 9.503410 9.159294 10.856562 10.551214 1.078903 11.311605 6.989472 7.317330 6.438915 7.910534 8.221433 5.247632 4.825093 6.955092 6.647337 6.935746 6.696378 5.611262 3.811451 5.286993 4.142232 5.102171 4.193434 9.303632 8.663360 11.632079 11.124569 0.000000 10.561438 1.967792 2.049450 1.024985 3.197280 2.788090 3.563633 4.168358 4.555879 5.038980 2.661104 4.496625 4.660760 3.262823 6.004938 3.101619 6.896356 6.759785 8.262191 8.145114 2.167668 8.793658 4.773616 5.481393 4.372819 5.452403 5.971355 3.674214 2.830672 4.330956 4.196033 5.263620 5.441551 4.510241 3.126513 4.308704 2.795589 2.653387 4.082102 6.678884 6.423118 9.014534 8.825169 2.626469 0.000000 C17H23ClN3O(1+) 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:6.7791,-.4005,.5234;-1.8082,.1974,-1.5795;-3.4624,-1.2035,.2286;-4.0693,-1.104,-.977;-5.6153,-1.5864,.5004;-1.4812,.2762,-.1706;-2.0395,1.5941,.472;.0571,.3751,.0451;-.9925,2.6175,-.0271;.3715,1.8979,.0264;-2.0086,-1.0432,.3984;.8872,-.4542,-.951;-2.0052,1.5195,2.011;-3.4561,1.979,.0255;2.3588,-.452,-.6043;-4.4236,-1.5055,1.1016;3.2761,.3105,-1.3329;2.8339,-1.2011,.4796;4.63,.3339,-.9974;4.1807,-1.1924,.8329;-5.3678,-1.3236,-.7839;5.0648,-.4192,.0862;.2594,-.012,1.0474;-1.0187,3.5327,.5684;-1.2298,2.9078,-1.0569;.992,2.1613,-.8327;.9354,2.178,.9178;-1.8229,-1.1228,1.4662;-1.5354,-1.8852,-.108;.7467,-.0572,-1.9587;.5257,-1.487,-.9623;-1.0166,1.2648,2.3998;-2.2804,2.4941,2.4229;-2.7216,.7886,2.3963;-4.2196,1.3307,.4636;-3.6727,2.9978,.36;-3.5649,1.9586,-1.0607;-1.5542,1.0112,-2.0322;-4.2193,-1.6585,2.1496;2.936,.8955,-2.1806;2.1442,-1.8064,1.0589;5.3308,.9271,-1.5718;4.5365,-1.7785,1.6714;-6.0893,-1.2835,-1.5851;-3.525,-.7457,-1.7681; 0.6741660 0.1021964 0.0975833 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= 630 RedAO= T EigKep= 1.29D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 9.73D-07 NBFU= 628 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= 639 639 639 639 639 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51174568616 -1361.51174569 1 1.356330529089e+03 -7.087347832342e+03 2.408669289486e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 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. PT876.900S 2024-12-24T04:53:23.000 -101.56151 -19.15515 -14.47271 -14.45905 -14.36558 -10.30041 -10.29872 -10.26016 -10.25397 -10.24402 -10.19876 -10.19526 -10.19297 -10.19234 -10.18918 -10.18819 -10.18762 -10.18035 -10.17122 -10.17013 -10.16673 -10.16564 -9.47607 -7.24048 -7.23101 -7.23069 -1.16961 -1.05857 -0.97590 -0.93289 -0.90067 -0.86565 -0.84997 -0.80089 -0.79599 -0.76657 -0.75715 -0.71975 -0.71520 -0.69700 -0.69124 -0.68379 -0.64858 -0.63043 -0.61687 -0.60118 -0.58880 -0.56735 -0.55653 -0.54159 -0.52201 -0.51795 -0.50826 -0.49134 -0.48989 -0.48178 -0.47498 -0.47078 -0.45910 -0.44267 -0.43933 -0.43181 -0.42946 -0.42561 -0.41660 -0.40363 -0.39788 -0.39561 -0.38589 -0.37852 -0.36904 -0.36388 -0.36190 -0.35631 -0.34963 -0.34939 -0.34142 -0.33710 -0.33138 -0.32731 -0.32503 -0.31867 -0.29888 -0.27409 -0.25185 -0.07494 -0.03267 -0.02844 -0.01922 -0.01351 -0.00012 0.00367 0.00440 0.00929 0.01434 0.01986 0.02409 0.02664 0.03240 0.03579 0.03800 0.04212 0.04437 0.04982 0.05125 0.05591 0.06026 0.06070 0.06582 0.06673 0.06910 0.07662 0.07886 0.08136 0.08743 0.09146 0.09628 0.09670 0.10001 0.10396 0.10909 0.11223 0.11417 0.11664 0.12074 0.12174 0.12326 0.12470 0.12683 0.13066 0.13288 0.13462 0.13861 0.14218 0.14671 0.14788 0.15194 0.15345 0.15585 0.15823 0.16424 0.16639 0.16761 0.17090 0.17409 0.17801 0.18095 0.18235 0.18474 0.18650 0.19026 0.19314 0.19509 0.19673 0.19906 0.20203 0.20271 0.20526 0.20947 0.21073 0.21524 0.21663 0.21852 0.22046 0.22225 0.22444 0.22518 0.22765 0.23356 0.23534 0.23689 0.24078 0.24346 0.24568 0.24679 0.24867 0.25205 0.25502 0.25985 0.26120 0.26286 0.26891 0.27010 0.27668 0.27918 0.28545 0.28932 0.29056 0.29242 0.29589 0.29900 0.30122 0.30349 0.30635 0.31310 0.31475 0.31708 0.31934 0.32650 0.32781 0.33529 0.34079 0.34181 0.34660 0.35118 0.35421 0.35831 0.37015 0.37245 0.37826 0.38352 0.39229 0.40210 0.40426 0.40709 0.40848 0.41859 0.42476 0.43276 0.44109 0.44526 0.45583 0.45714 0.46018 0.47217 0.48782 0.49540 0.49756 0.50443 0.51588 0.51745 0.52071 0.53404 0.53512 0.54301 0.54996 0.55171 0.55685 0.56029 0.56631 0.57051 0.57851 0.58494 0.59014 0.59100 0.59158 0.60047 0.60873 0.61711 0.62210 0.62476 0.62997 0.63595 0.64238 0.64513 0.65075 0.65776 0.66226 0.66749 0.67284 0.67320 0.67911 0.68053 0.68417 0.68797 0.69434 0.69685 0.70142 0.70643 0.70894 0.71322 0.71564 0.71883 0.72568 0.73632 0.73659 0.74542 0.74873 0.75271 0.75552 0.76132 0.76532 0.77450 0.77712 0.78404 0.78783 0.80312 0.80444 0.80789 0.81940 0.82190 0.82639 0.83533 0.84139 0.84540 0.85348 0.85921 0.85979 0.86408 0.86659 0.87238 0.87554 0.88864 0.88989 0.90380 0.90799 0.91211 0.92438 0.93961 0.94042 0.95528 0.95781 0.96119 0.97040 0.97316 0.98595 1.00581 1.01269 1.02275 1.02697 1.03725 1.04337 1.05678 1.06692 1.07356 1.07786 1.08802 1.10076 1.12117 1.12944 1.13344 1.14204 1.15047 1.15783 1.16648 1.18544 1.19709 1.20437 1.21189 1.21714 1.23843 1.24196 1.25516 1.28730 1.29400 1.29911 1.30233 1.30975 1.32168 1.32658 1.33468 1.34981 1.35992 1.37074 1.38162 1.40055 1.42374 1.43269 1.44719 1.45564 1.46471 1.47728 1.48890 1.49172 1.49793 1.50493 1.51655 1.51937 1.52798 1.54548 1.55324 1.56253 1.56484 1.57190 1.57958 1.58027 1.59300 1.59365 1.59784 1.61142 1.61817 1.62446 1.62509 1.62933 1.63920 1.64535 1.65167 1.65712 1.66225 1.67174 1.68119 1.68657 1.69493 1.70053 1.71126 1.71510 1.72402 1.72747 1.73318 1.74745 1.75052 1.75229 1.76057 1.76348 1.77651 1.77696 1.78698 1.79375 1.80488 1.81601 1.82501 1.83652 1.84529 1.85971 1.86855 1.87690 1.88338 1.89252 1.89776 1.90405 1.90779 1.91271 1.92231 1.93557 1.93685 1.95425 1.96264 1.96833 1.98035 1.98757 1.99135 1.99585 2.02260 2.03100 2.03853 2.05014 2.05980 2.07097 2.08558 2.08590 2.09440 2.10017 2.10902 2.12356 2.13504 2.16224 2.16859 2.18510 2.19921 2.21087 2.21811 2.23043 2.23905 2.25519 2.26324 2.27067 2.27648 2.28540 2.28828 2.29155 2.31060 2.32137 2.33494 2.33996 2.35984 2.36511 2.39925 2.40115 2.40751 2.41177 2.41736 2.42996 2.44172 2.45546 2.46820 2.47643 2.48329 2.50714 2.51869 2.52485 2.53108 2.54031 2.54268 2.55326 2.56518 2.56789 2.57505 2.58828 2.59554 2.60860 2.61879 2.62236 2.62893 2.63733 2.65048 2.65588 2.66523 2.67771 2.68381 2.69124 2.69584 2.71333 2.71977 2.73723 2.74372 2.74991 2.75986 2.76332 2.77019 2.77662 2.79883 2.81030 2.81510 2.81888 2.82670 2.83354 2.84023 2.84730 2.86770 2.87923 2.88911 2.89260 2.89429 2.90388 2.92036 2.92656 2.93516 2.94099 2.94763 2.95592 2.96550 2.99133 3.01519 3.01970 3.03606 3.06412 3.08165 3.09478 3.10058 3.10623 3.11465 3.13622 3.14973 3.15811 3.18409 3.21340 3.21966 3.24345 3.26030 3.27287 3.30092 3.31112 3.32421 3.35926 3.38792 3.40962 3.45118 3.49296 3.49903 3.50646 3.59905 3.61445 3.65783 3.66867 3.67756 3.69129 3.74030 3.76307 3.78840 3.79507 3.80813 3.80944 3.83683 3.84981 3.85951 3.86642 3.88834 3.90877 3.92300 3.97162 3.98673 4.04101 4.08845 4.12406 4.14954 4.15026 4.16643 4.24884 4.28784 4.34219 4.35395 4.39585 4.41043 4.45586 4.74361 4.82707 4.83327 5.11988 5.20813 5.43323 5.48293 5.66283 9.77112 23.56084 23.74467 23.79244 23.85774 23.88033 23.89125 23.90634 23.91537 23.92608 23.94739 23.95271 23.98258 24.00633 24.01112 24.06215 24.08976 24.16922 25.82596 26.11155 26.59575 35.44180 35.48679 35.63813 49.97890 215.76261 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.332680 -0.298946 0.257242 -0.185532 -0.189882 0.375402 0.442019 0.324565 -0.549459 -0.642867 -0.753692 -0.555710 -0.659251 -0.595914 0.711833 0.069810 -0.187797 -0.712656 -0.721266 -0.742630 0.027212 0.758466 0.180868 0.179220 0.172644 0.173704 0.182188 0.226393 0.246946 0.155916 0.163001 0.175243 0.168686 0.146726 0.157320 0.171431 0.172514 0.300522 0.218813 0.151617 0.160636 0.178602 0.178546 0.221620 0.413216 1.00000 -15.9350 -1.7205 -1.8929 16.1390 -115.5898 -127.1755 -120.0347 11.6334 8.5557 -6.3312 5.3435 -6.2421 0.8986 11.6334 8.5557 -6.3312 -333.7338 -1.9320 -14.6086 -27.2733 -13.9735 -101.8385 -53.4133 -5.9389 1.7476 -25.8603 -12346.4138 -1496.1450 -797.5932 215.4304 487.0993 6.9678 -4.1073 48.7402 -49.9990 -2208.5389 -1845.3592 -354.9018 20.4250 32.2277 65.9191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction metconazole_cis CONF27 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5117457 RMSD=4.134e-09 Dipole=-3.603375,-4.9454238,-1.6956801 Quadrupole=-12.0571781,8.368693,3.6884852,3.5220706,4.9258083,2.2656926 PG=C01 [X(C17H23Cl1N3O1)] 0 4.7157405126 4.4775519548 1.7789351852 0 -1.043504838 -1.2112583837 -1.8252536921 0 -1.5908631308 -3.4073439641 -0.1384206001 0 -1.7993733296 -3.7493991736 -1.4310725953 0 -2.8419400878 -5.220586419 -0.1844094142 0 -1.1952845316 -0.948784185 -0.4088688231 0 -2.6414048331 -0.4403747307 -0.0744954236 0 -0.2715637583 0.2171899713 0.0492496003 0 -2.5364196386 1.0328637983 -0.5339226375 0 -1.1208212216 1.5056485695 -0.1417758412 0 -0.756965795 -2.2581228583 0.2514925211 0 1.0962601188 0.251058446 -0.6557417306 0 -2.9133693378 -0.4970105136 1.4414978891 0 -3.769441957 -1.177069323 -0.8086064702 0 2.0129669413 1.299280438 -0.066898703 0 -2.2273721824 -4.3225355377 0.5926358353 0 2.264691401 2.5019264123 -0.7333504498 0 2.6146330564 1.0958956018 1.1813538629 0 3.0894325882 3.4809119587 -0.1786784317 0 3.44088418 2.0591630759 1.7543429497 0 -2.5684879498 -4.8357348453 -1.4321784794 0 3.666586975 3.2458018329 1.0630219834 0 -0.0896881035 0.0727590178 1.1177369428 0 -3.3295497375 1.6418029527 -0.0945895636 0 -2.6678965756 1.0851246049 -1.6207591526 0 -0.6912211901 2.1498864478 -0.9117384818 0 -1.1363434179 2.0879726541 0.7810811277 0 -0.8165276017 -2.2009571765 1.3351043864 0 0.267542399 -2.4977509005 -0.0356272312 0 0.9505696257 0.4466913539 -1.7202974049 0 1.5772821851 -0.7284856881 -0.5748063617 0 -2.1533669962 0.0253927715 2.0269503559 0 -3.8752994924 -0.0212963542 1.6506690676 0 -2.973662111 -1.5272368632 1.8031372139 0 -3.9314109098 -2.1843537703 -0.4158378465 0 -4.7051671949 -0.6271635894 -0.6713750853 0 -3.58363599 -1.2487221834 -1.8820838851 0 -1.339248716 -0.4527143324 -2.3439471148 0 -2.2184704804 -4.302947036 1.6710262878 0 1.8160087667 2.6829302321 -1.7041256099 0 2.4406900614 0.1686653901 1.717907133 0 3.278296721 4.4074312284 -0.7067505051 0 3.9029300756 1.8887661309 2.7189616846 0 -2.904288692 -5.3089266349 -2.3417717074 0 -1.5030053532 -3.0947850497 -2.1619896625 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.7157,4.4776,1.7789;-1.0435,-1.2113,-1.8253;-1.5909,-3.4073,-.1384;-1.7994,-3.7494,-1.4311;-2.8419,-5.2206,-.1844;-1.1953,-.9488,-.4089;-2.6414,-.4404,-.0745;-.2716,.2172,.0493;-2.5364,1.0329,-.5339;-1.1208,1.5056,-.1418;-.757,-2.2581,.2515;1.0963,.2511,-.6557;-2.9134,-.497,1.4415;-3.7694,-1.1771,-.8086;2.013,1.2993,-.0669;-2.2274,-4.3225,.5926;2.2647,2.5019,-.7333;2.6146,1.0959,1.1814;3.0894,3.4809,-.1787;3.4409,2.0592,1.7543;-2.5685,-4.8357,-1.4322;3.6666,3.2458,1.063;-.0897,.0728,1.1177;-3.3295,1.6418,-.0946;-2.6679,1.0851,-1.6208;-.6912,2.1499,-.9117;-1.1363,2.088,.7811;-.8165,-2.201,1.3351;.2675,-2.4978,-.0356;.9506,.4467,-1.7203;1.5773,-.7285,-.5748;-2.1534,.0254,2.0269;-3.8753,-.0213,1.6507;-2.9737,-1.5272,1.8031;-3.9314,-2.1844,-.4158;-4.7052,-.6272,-.6714;-3.5836,-1.2487,-1.8821;-1.3392,-.4527,-2.3439;-2.2185,-4.3029,1.671;1.816,2.6829,-1.7041;2.4407,.1687,1.7179;3.2783,4.4074,-.7068;3.9029,1.8888,2.719;-2.9043,-5.3089,-2.3418;-1.503,-3.0948,-2.162; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 metconazole_cis CONF27 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 652 A 630 A 630 993 652 85 85 1960.8990199192 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0568347314 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.861244 0.000000 10.277212 2.822729 0.000000 10.974224 2.677475 1.353302 0.000000 12.450990 4.690570 2.203442 2.192147 0.000000 8.316960 1.448474 2.504824 3.041918 4.583683 0.000000 9.041504 2.492529 3.148115 3.674093 4.785679 1.568933 0.000000 6.783487 2.479944 3.861738 4.501043 6.019206 1.556479 2.462489 0.000000 8.355179 2.988715 4.556967 4.921194 6.270657 2.396082 1.546780 2.476890 0.000000 6.825452 3.197133 4.935428 5.453278 6.943076 2.470045 2.470568 1.554945 1.543121 0.000000 8.812089 2.343268 1.472456 2.478214 3.648742 1.530545 2.638482 2.530552 3.822817 3.801714 0.000000 6.073840 2.843365 4.568606 4.998949 6.757993 2.598412 3.845265 1.539189 3.717852 2.598770 3.248617 0.000000 9.113915 3.831215 3.565839 4.480031 4.996083 2.565107 1.541236 3.070436 2.526835 3.119395 3.027822 4.586409 0.000000 10.519907 2.909549 3.188962 3.299320 4.195225 2.614993 1.534310 3.861998 2.545506 3.828424 3.371572 5.073261 2.501661 0.000000 4.562181 4.328584 5.928324 6.471791 8.129735 3.932380 4.968867 2.530512 4.581049 3.141468 4.519847 1.511905 5.456254 6.333932 0.000000 11.271897 4.114338 1.333103 2.146407 1.337157 3.667481 3.960765 4.972883 5.481327 5.977587 2.557396 5.789883 3.978165 3.772985 7.072501 0.000000 4.027694 5.091577 7.080870 7.488826 9.274493 4.897359 5.758559 3.502153 5.024797 3.578299 5.723495 2.537255 6.366781 7.067633 1.397813 8.277086 0.000000 4.025836 5.267316 6.301363 7.055856 8.457981 4.607059 5.618115 3.222408 5.429502 3.983992 4.845798 2.528661 5.758805 7.062770 1.400536 7.290473 2.401140 0.000000 2.733207 6.465976 8.327956 8.817387 10.530778 6.167171 6.944771 4.690429 6.145677 4.650727 6.922164 3.825216 7.381224 8.314912 2.435321 9.474024 1.395088 2.786292 0.000000 2.733947 6.604462 7.667055 8.446690 9.809556 5.934753 6.825436 4.481348 6.482099 4.970996 6.206405 3.817723 6.856270 8.308472 2.435835 8.614219 2.787129 1.392441 2.425172 0.000000 12.251879 3.951824 2.160986 1.331039 1.334097 4.247498 4.600849 5.744784 5.937031 6.631291 3.572176 6.317333 5.215505 3.900893 7.777669 2.116508 8.814151 8.299370 10.136565 9.685354 0.000000 1.769312 7.098767 8.564379 9.221175 10.751592 6.587777 7.394093 5.070430 6.776770 5.234400 7.107713 4.304558 7.579427 8.852079 2.792870 9.604153 2.397001 2.396394 1.389318 1.391754 10.507779 0.000000 6.552216 3.349576 3.992815 4.901872 6.106552 2.143926 2.862863 1.093437 3.104235 2.168590 2.574616 2.140909 2.898730 4.337448 2.707189 4.915693 3.856226 2.892094 4.837666 4.100733 6.061339 4.917397 0.000000 8.733743 4.044893 5.340303 5.761309 6.880278 3.371202 2.193037 3.376609 1.092189 2.213424 4.684803 4.672992 2.665951 2.940980 5.353557 6.104130 5.695907 6.104044 6.677779 7.030755 6.657842 7.270406 3.798465 0.000000 8.808211 2.820256 4.851763 4.915581 6.469574 2.788198 2.172276 3.047072 1.096007 2.181209 4.281855 3.974393 3.455550 2.643958 4.936682 5.859690 5.208190 5.979722 6.400487 7.046791 5.924696 7.210887 3.895049 1.754101 0.000000 6.472479 3.500844 5.682445 6.024888 7.712229 3.179421 3.348678 2.198847 2.189804 1.091990 4.559383 2.620338 4.181116 4.533731 2.958026 6.820201 2.982142 4.052235 4.074598 4.918385 7.252165 4.908279 2.965648 2.808320 2.354501 0.000000 6.399429 4.205535 5.590221 6.277591 7.566787 3.262108 3.064272 2.187064 2.191507 1.091333 4.394649 3.228503 3.205637 4.485623 3.355482 6.505419 3.745918 3.900546 4.551769 4.679645 7.408595 4.948555 2.295629 2.403335 3.019966 1.751458 0.000000 8.683632 3.319471 2.055782 3.318945 3.940733 2.180100 2.901172 2.792462 4.112042 4.001587 1.086752 3.692507 2.703978 3.789927 4.714161 2.653834 5.990787 4.760855 7.059157 6.037379 4.203483 7.059712 2.396942 4.808961 4.791976 4.898351 4.336374 0.000000 8.469590 2.564502 2.071617 2.790346 4.135801 2.162977 3.563184 2.769250 4.536049 4.238635 1.090631 2.937221 4.037705 4.317284 4.179107 3.154228 5.428830 4.461409 6.612710 5.834343 3.931869 6.763796 2.839962 5.484383 4.895553 4.825695 4.864850 1.772625 0.000000 6.532150 2.595409 4.880041 5.025238 6.990001 2.876089 4.049424 2.162771 3.729635 2.811366 3.757613 1.092143 5.081097 5.074080 2.142271 6.180170 2.631534 3.407368 4.019679 4.568901 6.353802 4.791517 3.045718 4.731875 3.675704 2.500024 3.647726 4.412273 3.460402 0.000000 6.518654 2.943673 4.171793 4.610956 6.313549 2.786251 4.258009 2.168405 4.475105 3.529679 2.910545 1.094276 4.927983 5.370600 2.135328 5.362416 3.306544 2.736524 4.490272 4.082761 5.898474 4.779397 2.507087 5.470455 4.733365 3.680307 4.139400 3.397978 2.266370 1.756690 0.000000 8.189498 4.195304 4.097429 5.131500 5.734505 2.792876 2.207078 2.736653 2.778452 2.821468 3.211951 4.219933 1.092366 3.478217 4.833770 4.578997 5.768164 4.959318 6.655250 5.958706 5.980674 6.721016 2.255589 2.914982 3.833218 3.909889 2.615485 2.687457 4.059715 4.884033 4.610338 0.000000 9.698560 4.638654 4.459239 5.263587 5.609631 3.504912 2.162016 3.950738 2.770613 3.623751 4.084739 5.487268 1.093328 2.719385 6.274205 4.726072 7.053346 6.602091 8.007463 7.606944 5.864343 8.240104 3.824097 2.471775 3.658447 4.627993 3.564699 3.769163 5.112686 5.905205 5.931568 1.763184 0.000000 9.756279 4.121962 3.035882 4.095982 4.196251 2.896585 2.194805 3.663398 3.493873 4.051432 2.802773 5.076681 1.093519 2.752651 6.029320 3.136233 7.078720 6.204553 8.109887 7.349221 4.645169 8.211125 3.368541 3.710908 4.317521 5.108945 4.182114 2.307852 3.850761 5.631215 5.196510 1.770208 1.761832 0.000000 11.134237 3.357584 2.655340 2.832958 3.234071 3.002177 2.195927 4.402068 3.508623 4.646573 3.244668 5.591624 2.707994 1.093217 6.898775 2.914205 7.775199 7.494114 9.024618 8.778830 3.149655 9.455326 4.712244 3.886504 3.706453 5.434187 5.243834 3.573314 4.227764 5.697170 5.700046 3.743212 2.992059 2.504583 0.000000 10.991617 3.883346 4.208602 4.332336 4.980792 3.534349 2.156449 4.570456 2.734602 4.204390 4.370355 5.867544 2.773394 1.093988 7.014977 4.625253 7.640286 7.744741 8.824671 8.913956 4.780825 9.385854 4.999346 2.715366 2.825550 4.886875 4.713608 4.650194 5.350805 5.851561 6.284008 3.770739 2.539221 3.151421 1.757509 0.000000 10.727205 2.541043 3.416307 3.104898 4.382684 2.822153 2.192852 4.104725 2.849532 4.084200 3.682540 5.065045 3.472826 1.091793 6.411644 4.172771 7.042009 7.300714 8.354692 8.573773 3.754943 9.024418 4.790919 3.408054 2.520657 4.567075 4.920896 4.349016 4.449837 4.843513 5.349271 4.353112 3.751264 3.745730 1.773762 1.763514 0.000000 8.829982 0.965348 3.695605 3.451548 5.445575 2.002833 2.616519 2.704832 2.629895 2.955073 3.214788 3.045823 4.099928 2.964422 4.414950 4.938400 4.930751 5.518978 6.306744 6.779025 4.642545 7.095411 3.717631 3.661681 2.157140 3.040509 4.032625 4.106703 3.477397 2.537940 3.422289 4.471702 4.751277 4.585217 3.665445 3.762624 2.425741 0.000000 11.188927 4.812801 2.114260 3.178848 2.161809 4.077166 4.259716 5.181915 5.782194 6.183112 2.886586 6.094280 3.875657 4.280795 7.232593 1.078605 8.496239 7.262656 9.601234 8.515379 3.168005 9.590995 4.897412 6.300155 6.330020 7.116335 6.542695 2.548852 3.514493 6.641006 5.676995 4.343437 4.591082 2.879641 3.431851 5.018156 4.880221 5.631814 0.000000 4.874508 4.832825 7.151898 7.383794 9.299011 4.892334 5.681484 3.675889 4.799555 3.528725 5.904121 2.744294 6.509531 6.848271 2.152624 8.408364 1.084658 3.388580 2.141348 3.871732 8.707933 3.376177 4.290406 5.491022 4.760813 2.682949 3.904691 6.326099 5.658718 2.397918 3.601404 6.061302 7.138521 7.277867 7.640875 7.385732 6.681746 4.494139 8.744779 0.000000 4.872995 5.157305 5.699756 6.576127 7.782610 4.358002 5.423221 3.184822 5.530750 4.234419 4.273719 2.729192 5.402359 6.838129 2.155637 6.574795 3.388768 1.085312 3.871548 2.139088 7.749769 3.376458 2.602348 6.225026 6.171244 4.544133 4.166120 4.046124 3.860988 3.757527 2.609001 4.606669 6.319203 5.674377 7.119918 7.576628 7.159709 5.583253 6.457963 4.292093 0.000000 2.872246 7.176259 9.225098 9.635417 11.420546 6.985034 7.677489 5.543570 6.725214 5.300168 7.850553 4.694605 8.185673 8.992644 3.416295 10.402553 2.158484 3.869322 1.083036 3.405551 10.961170 2.152266 5.784588 7.189372 6.872434 4.571171 5.204092 8.037882 7.562843 4.704578 5.411885 7.495222 8.737562 8.978130 9.773236 9.438437 8.969928 6.900953 10.570665 2.471224 4.954562 0.000000 2.871606 7.397788 8.148324 9.029283 10.220848 6.620182 7.487097 5.229525 7.264919 5.793848 6.708183 4.684881 7.333879 8.983784 3.417671 8.982324 3.870174 2.156986 3.404853 1.083056 10.214212 2.153959 4.669347 7.764395 7.915477 5.861433 5.402716 6.396419 6.328138 5.522955 4.807032 6.374149 8.080250 7.732744 9.369854 9.587681 9.330709 7.654803 8.769665 4.954759 2.469616 4.297598 0.000000 13.069821 4.529922 3.193096 2.117153 2.160070 5.066325 5.377030 6.571620 6.604692 7.379646 4.543503 7.054114 6.121090 4.491250 8.545341 3.168901 9.503410 9.159294 10.856562 10.551214 1.078903 11.311605 6.989472 7.317330 6.438915 7.910534 8.221433 5.247632 4.825093 6.955092 6.647337 6.935746 6.696378 5.611262 3.811451 5.286993 4.142232 5.102171 4.193434 9.303632 8.663360 11.632079 11.124569 0.000000 10.561438 1.967792 2.049450 1.024985 3.197280 2.788090 3.563633 4.168358 4.555879 5.038980 2.661104 4.496625 4.660760 3.262823 6.004938 3.101619 6.896356 6.759785 8.262191 8.145114 2.167668 8.793658 4.773616 5.481393 4.372819 5.452403 5.971355 3.674214 2.830672 4.330956 4.196033 5.263620 5.441551 4.510241 3.126513 4.308704 2.795589 2.653387 4.082102 6.678884 6.423118 9.014534 8.825169 2.626469 0.000000 C17H23ClN3O(1+) 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:6.7791,-.4005,.5234;-1.8082,.1974,-1.5795;-3.4624,-1.2035,.2286;-4.0693,-1.104,-.977;-5.6153,-1.5864,.5004;-1.4812,.2762,-.1706;-2.0395,1.5941,.472;.0571,.3751,.0451;-.9925,2.6175,-.0271;.3715,1.8979,.0264;-2.0086,-1.0432,.3984;.8872,-.4542,-.951;-2.0052,1.5195,2.011;-3.4561,1.979,.0255;2.3588,-.452,-.6043;-4.4236,-1.5055,1.1016;3.2761,.3105,-1.3329;2.8339,-1.2011,.4796;4.63,.3339,-.9974;4.1807,-1.1924,.8329;-5.3678,-1.3236,-.7839;5.0648,-.4192,.0862;.2594,-.012,1.0474;-1.0187,3.5327,.5684;-1.2298,2.9078,-1.0569;.992,2.1613,-.8327;.9354,2.178,.9178;-1.8229,-1.1228,1.4662;-1.5354,-1.8852,-.108;.7467,-.0572,-1.9587;.5257,-1.487,-.9623;-1.0166,1.2648,2.3998;-2.2804,2.4941,2.4229;-2.7216,.7886,2.3963;-4.2196,1.3307,.4636;-3.6727,2.9978,.36;-3.5649,1.9586,-1.0607;-1.5542,1.0112,-2.0322;-4.2193,-1.6585,2.1496;2.936,.8955,-2.1806;2.1442,-1.8064,1.0589;5.3308,.9271,-1.5718;4.5365,-1.7785,1.6714;-6.0893,-1.2835,-1.5851;-3.525,-.7457,-1.7681; 0.6741660 0.1021964 0.0975833 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= 630 RedAO= T EigKep= 1.29D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 9.73D-07 NBFU= 628 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= 639 639 639 639 639 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51174568617 -1361.51174569 1 1.356330529089e+03 -7.087347832342e+03 2.408669289486e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 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 4.4389 279.32 0.0002 0.000 85 86 0.70523 -1361.34862072 2 Singlet-A 5.0628 244.89 0.0002 0.000 84 86 0.70381 3 Singlet-A 5.0813 244.00 0.0100 0.000 84 87 -0.17341 84 88 0.31052 85 87 0.55203 85 88 0.25028 4 Singlet-A 5.3437 232.02 0.0133 0.000 83 86 0.70237 5 Singlet-A 5.5830 222.07 0.2482 0.000 84 87 -0.25853 85 87 -0.29900 85 88 0.57411 6 Singlet-A 5.8125 213.31 0.0002 0.000 85 90 0.45625 85 91 0.46237 85 92 0.15029 85 93 -0.14718 85 95 -0.10452 7 Singlet-A 5.9904 206.97 0.0013 0.000 85 89 0.69223 8 Singlet-A 5.9984 206.70 0.0622 0.000 82 86 0.69075 9 Singlet-A 6.0383 205.33 0.0026 0.000 85 90 0.45321 85 91 -0.19106 85 92 -0.27502 85 93 0.39354 85 95 0.10332 10 Singlet-A 6.1012 203.21 0.0012 0.000 74 86 0.29348 75 86 0.37667 76 86 0.48234 PT37152.700S 2024-12-24T06:11:07.000 -101.56151 -19.15515 -14.47271 -14.45905 -14.36558 -10.30041 -10.29872 -10.26016 -10.25397 -10.24402 -10.19876 -10.19526 -10.19297 -10.19234 -10.18918 -10.18819 -10.18762 -10.18035 -10.17122 -10.17013 -10.16673 -10.16564 -9.47607 -7.24048 -7.23101 -7.23069 -1.16961 -1.05857 -0.97590 -0.93289 -0.90067 -0.86565 -0.84997 -0.80089 -0.79599 -0.76657 -0.75715 -0.71975 -0.71520 -0.69700 -0.69124 -0.68379 -0.64858 -0.63043 -0.61687 -0.60118 -0.58880 -0.56735 -0.55653 -0.54159 -0.52201 -0.51795 -0.50826 -0.49134 -0.48989 -0.48178 -0.47498 -0.47078 -0.45910 -0.44267 -0.43933 -0.43181 -0.42946 -0.42561 -0.41660 -0.40363 -0.39788 -0.39561 -0.38589 -0.37852 -0.36904 -0.36388 -0.36190 -0.35631 -0.34963 -0.34939 -0.34142 -0.33710 -0.33138 -0.32731 -0.32503 -0.31867 -0.29888 -0.27409 -0.25185 -0.07494 -0.03267 -0.02844 -0.01922 -0.01351 -0.00012 0.00367 0.00440 0.00929 0.01434 0.01986 0.02409 0.02664 0.03240 0.03579 0.03800 0.04212 0.04437 0.04982 0.05125 0.05591 0.06026 0.06070 0.06582 0.06673 0.06910 0.07662 0.07886 0.08136 0.08743 0.09146 0.09628 0.09670 0.10001 0.10396 0.10909 0.11223 0.11417 0.11664 0.12074 0.12174 0.12326 0.12470 0.12683 0.13066 0.13288 0.13462 0.13861 0.14218 0.14671 0.14788 0.15194 0.15345 0.15585 0.15823 0.16424 0.16639 0.16761 0.17090 0.17409 0.17801 0.18095 0.18235 0.18474 0.18650 0.19026 0.19314 0.19509 0.19673 0.19906 0.20203 0.20271 0.20526 0.20947 0.21073 0.21524 0.21663 0.21852 0.22046 0.22225 0.22444 0.22518 0.22765 0.23356 0.23534 0.23689 0.24078 0.24346 0.24568 0.24679 0.24867 0.25205 0.25502 0.25985 0.26120 0.26286 0.26891 0.27010 0.27668 0.27918 0.28545 0.28932 0.29056 0.29242 0.29589 0.29900 0.30122 0.30349 0.30635 0.31310 0.31475 0.31708 0.31934 0.32650 0.32781 0.33529 0.34079 0.34181 0.34660 0.35118 0.35421 0.35831 0.37015 0.37245 0.37826 0.38352 0.39229 0.40210 0.40426 0.40709 0.40848 0.41859 0.42476 0.43276 0.44109 0.44526 0.45583 0.45714 0.46018 0.47217 0.48782 0.49540 0.49756 0.50443 0.51588 0.51745 0.52071 0.53404 0.53512 0.54301 0.54996 0.55171 0.55685 0.56029 0.56631 0.57051 0.57851 0.58494 0.59014 0.59100 0.59158 0.60047 0.60873 0.61711 0.62210 0.62476 0.62997 0.63595 0.64238 0.64513 0.65075 0.65776 0.66226 0.66749 0.67284 0.67320 0.67911 0.68053 0.68417 0.68797 0.69434 0.69685 0.70142 0.70643 0.70894 0.71322 0.71564 0.71883 0.72568 0.73632 0.73659 0.74542 0.74873 0.75271 0.75552 0.76132 0.76532 0.77450 0.77712 0.78404 0.78783 0.80312 0.80444 0.80789 0.81940 0.82190 0.82639 0.83533 0.84139 0.84540 0.85348 0.85921 0.85979 0.86408 0.86659 0.87238 0.87554 0.88864 0.88989 0.90380 0.90799 0.91211 0.92438 0.93961 0.94042 0.95528 0.95781 0.96119 0.97040 0.97316 0.98595 1.00581 1.01269 1.02275 1.02697 1.03725 1.04337 1.05678 1.06692 1.07356 1.07786 1.08802 1.10076 1.12117 1.12944 1.13344 1.14204 1.15047 1.15783 1.16648 1.18544 1.19709 1.20437 1.21189 1.21714 1.23843 1.24196 1.25516 1.28730 1.29400 1.29911 1.30233 1.30975 1.32168 1.32658 1.33468 1.34981 1.35992 1.37074 1.38162 1.40055 1.42374 1.43269 1.44719 1.45564 1.46471 1.47728 1.48890 1.49172 1.49793 1.50493 1.51655 1.51937 1.52798 1.54548 1.55324 1.56253 1.56484 1.57190 1.57958 1.58027 1.59300 1.59365 1.59784 1.61142 1.61817 1.62446 1.62509 1.62933 1.63920 1.64535 1.65167 1.65712 1.66225 1.67174 1.68119 1.68657 1.69493 1.70053 1.71126 1.71510 1.72402 1.72747 1.73318 1.74745 1.75052 1.75229 1.76057 1.76348 1.77651 1.77696 1.78698 1.79375 1.80488 1.81601 1.82501 1.83652 1.84529 1.85971 1.86855 1.87690 1.88338 1.89252 1.89776 1.90405 1.90779 1.91271 1.92231 1.93557 1.93685 1.95425 1.96264 1.96833 1.98035 1.98757 1.99135 1.99585 2.02260 2.03100 2.03853 2.05014 2.05980 2.07097 2.08558 2.08590 2.09440 2.10017 2.10902 2.12356 2.13504 2.16224 2.16859 2.18510 2.19921 2.21087 2.21811 2.23043 2.23905 2.25519 2.26324 2.27067 2.27648 2.28540 2.28828 2.29155 2.31060 2.32137 2.33494 2.33996 2.35984 2.36511 2.39925 2.40115 2.40751 2.41177 2.41736 2.42996 2.44172 2.45546 2.46820 2.47643 2.48329 2.50714 2.51869 2.52485 2.53108 2.54031 2.54268 2.55326 2.56518 2.56789 2.57505 2.58828 2.59554 2.60860 2.61879 2.62236 2.62893 2.63733 2.65048 2.65588 2.66523 2.67771 2.68381 2.69124 2.69584 2.71333 2.71977 2.73723 2.74372 2.74991 2.75986 2.76332 2.77019 2.77662 2.79883 2.81030 2.81510 2.81888 2.82670 2.83354 2.84023 2.84730 2.86770 2.87923 2.88911 2.89260 2.89429 2.90388 2.92036 2.92656 2.93516 2.94099 2.94763 2.95592 2.96550 2.99133 3.01519 3.01970 3.03606 3.06412 3.08165 3.09478 3.10058 3.10623 3.11465 3.13622 3.14973 3.15811 3.18409 3.21340 3.21966 3.24345 3.26030 3.27287 3.30092 3.31112 3.32421 3.35926 3.38792 3.40962 3.45118 3.49296 3.49903 3.50646 3.59905 3.61445 3.65783 3.66867 3.67756 3.69129 3.74030 3.76307 3.78840 3.79507 3.80813 3.80944 3.83683 3.84981 3.85951 3.86642 3.88834 3.90877 3.92300 3.97162 3.98673 4.04101 4.08845 4.12406 4.14954 4.15026 4.16643 4.24884 4.28784 4.34219 4.35395 4.39585 4.41043 4.45586 4.74361 4.82707 4.83327 5.11988 5.20813 5.43323 5.48293 5.66283 9.77112 23.56084 23.74467 23.79244 23.85774 23.88033 23.89125 23.90634 23.91537 23.92608 23.94739 23.95271 23.98258 24.00633 24.01112 24.06215 24.08976 24.16922 25.82596 26.11155 26.59575 35.44180 35.48679 35.63813 49.97890 215.76261 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.332680 -0.298946 0.257242 -0.185532 -0.189882 0.375402 0.442019 0.324565 -0.549459 -0.642867 -0.753692 -0.555710 -0.659251 -0.595914 0.711833 0.069810 -0.187797 -0.712656 -0.721266 -0.742630 0.027212 0.758466 0.180868 0.179220 0.172644 0.173704 0.182188 0.226393 0.246946 0.155916 0.163001 0.175243 0.168686 0.146726 0.157320 0.171431 0.172514 0.300522 0.218813 0.151617 0.160636 0.178602 0.178546 0.221620 0.413216 1.00000 -15.9350 -1.7205 -1.8929 16.1390 -115.5898 -127.1755 -120.0347 11.6334 8.5557 -6.3312 5.3435 -6.2421 0.8986 11.6334 8.5557 -6.3312 -333.7338 -1.9320 -14.6086 -27.2733 -13.9735 -101.8385 -53.4133 -5.9389 1.7476 -25.8603 -12346.4138 -1496.1450 -797.5932 215.4304 487.0993 6.9678 -4.1073 48.7402 -49.9990 -2208.5389 -1845.3592 -354.9018 20.4250 32.2277 65.9191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum metconazole_cis CONF27 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5117457 RMSD=4.698e-09 PG=C01 [X(C17H23Cl1N3O1)] 0 4.7157405126 4.4775519548 1.7789351852 0 -1.043504838 -1.2112583837 -1.8252536921 0 -1.5908631308 -3.4073439641 -0.1384206001 0 -1.7993733296 -3.7493991736 -1.4310725953 0 -2.8419400878 -5.220586419 -0.1844094142 0 -1.1952845316 -0.948784185 -0.4088688231 0 -2.6414048331 -0.4403747307 -0.0744954236 0 -0.2715637583 0.2171899713 0.0492496003 0 -2.5364196386 1.0328637983 -0.5339226375 0 -1.1208212216 1.5056485695 -0.1417758412 0 -0.756965795 -2.2581228583 0.2514925211 0 1.0962601188 0.251058446 -0.6557417306 0 -2.9133693378 -0.4970105136 1.4414978891 0 -3.769441957 -1.177069323 -0.8086064702 0 2.0129669413 1.299280438 -0.066898703 0 -2.2273721824 -4.3225355377 0.5926358353 0 2.264691401 2.5019264123 -0.7333504498 0 2.6146330564 1.0958956018 1.1813538629 0 3.0894325882 3.4809119587 -0.1786784317 0 3.44088418 2.0591630759 1.7543429497 0 -2.5684879498 -4.8357348453 -1.4321784794 0 3.666586975 3.2458018329 1.0630219834 0 -0.0896881035 0.0727590178 1.1177369428 0 -3.3295497375 1.6418029527 -0.0945895636 0 -2.6678965756 1.0851246049 -1.6207591526 0 -0.6912211901 2.1498864478 -0.9117384818 0 -1.1363434179 2.0879726541 0.7810811277 0 -0.8165276017 -2.2009571765 1.3351043864 0 0.267542399 -2.4977509005 -0.0356272312 0 0.9505696257 0.4466913539 -1.7202974049 0 1.5772821851 -0.7284856881 -0.5748063617 0 -2.1533669962 0.0253927715 2.0269503559 0 -3.8752994924 -0.0212963542 1.6506690676 0 -2.973662111 -1.5272368632 1.8031372139 0 -3.9314109098 -2.1843537703 -0.4158378465 0 -4.7051671949 -0.6271635894 -0.6713750853 0 -3.58363599 -1.2487221834 -1.8820838851 0 -1.339248716 -0.4527143324 -2.3439471148 0 -2.2184704804 -4.302947036 1.6710262878 0 1.8160087667 2.6829302321 -1.7041256099 0 2.4406900614 0.1686653901 1.717907133 0 3.278296721 4.4074312284 -0.7067505051 0 3.9029300756 1.8887661309 2.7189616846 0 -2.904288692 -5.3089266349 -2.3417717074 0 -1.5030053532 -3.0947850497 -2.1619896625 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:4.7157,4.4776,1.7789;-1.0435,-1.2113,-1.8253;-1.5909,-3.4073,-.1384;-1.7994,-3.7494,-1.4311;-2.8419,-5.2206,-.1844;-1.1953,-.9488,-.4089;-2.6414,-.4404,-.0745;-.2716,.2172,.0493;-2.5364,1.0329,-.5339;-1.1208,1.5056,-.1418;-.757,-2.2581,.2515;1.0963,.2511,-.6557;-2.9134,-.497,1.4415;-3.7694,-1.1771,-.8086;2.013,1.2993,-.0669;-2.2274,-4.3225,.5926;2.2647,2.5019,-.7333;2.6146,1.0959,1.1814;3.0894,3.4809,-.1787;3.4409,2.0592,1.7543;-2.5685,-4.8357,-1.4322;3.6666,3.2458,1.063;-.0897,.0728,1.1177;-3.3295,1.6418,-.0946;-2.6679,1.0851,-1.6208;-.6912,2.1499,-.9117;-1.1363,2.088,.7811;-.8165,-2.201,1.3351;.2675,-2.4978,-.0356;.9506,.4467,-1.7203;1.5773,-.7285,-.5748;-2.1534,.0254,2.0269;-3.8753,-.0213,1.6507;-2.9737,-1.5272,1.8031;-3.9314,-2.1844,-.4158;-4.7052,-.6272,-.6714;-3.5836,-1.2487,-1.8821;-1.3392,-.4527,-2.3439;-2.2185,-4.3029,1.671;1.816,2.6829,-1.7041;2.4407,.1687,1.7179;3.2783,4.4074,-.7068;3.9029,1.8888,2.719;-2.9043,-5.3089,-2.3418;-1.503,-3.0948,-2.162; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point metconazole_cis CONF27 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1205 A 1073 A 1073 1546 1205 85 85 1960.8990199192 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0568347314 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.861244 0.000000 10.277212 2.822729 0.000000 10.974224 2.677475 1.353302 0.000000 12.450990 4.690570 2.203442 2.192147 0.000000 8.316960 1.448474 2.504824 3.041918 4.583683 0.000000 9.041504 2.492529 3.148115 3.674093 4.785679 1.568933 0.000000 6.783487 2.479944 3.861738 4.501043 6.019206 1.556479 2.462489 0.000000 8.355179 2.988715 4.556967 4.921194 6.270657 2.396082 1.546780 2.476890 0.000000 6.825452 3.197133 4.935428 5.453278 6.943076 2.470045 2.470568 1.554945 1.543121 0.000000 8.812089 2.343268 1.472456 2.478214 3.648742 1.530545 2.638482 2.530552 3.822817 3.801714 0.000000 6.073840 2.843365 4.568606 4.998949 6.757993 2.598412 3.845265 1.539189 3.717852 2.598770 3.248617 0.000000 9.113915 3.831215 3.565839 4.480031 4.996083 2.565107 1.541236 3.070436 2.526835 3.119395 3.027822 4.586409 0.000000 10.519907 2.909549 3.188962 3.299320 4.195225 2.614993 1.534310 3.861998 2.545506 3.828424 3.371572 5.073261 2.501661 0.000000 4.562181 4.328584 5.928324 6.471791 8.129735 3.932380 4.968867 2.530512 4.581049 3.141468 4.519847 1.511905 5.456254 6.333932 0.000000 11.271897 4.114338 1.333103 2.146407 1.337157 3.667481 3.960765 4.972883 5.481327 5.977587 2.557396 5.789883 3.978165 3.772985 7.072501 0.000000 4.027694 5.091577 7.080870 7.488826 9.274493 4.897359 5.758559 3.502153 5.024797 3.578299 5.723495 2.537255 6.366781 7.067633 1.397813 8.277086 0.000000 4.025836 5.267316 6.301363 7.055856 8.457981 4.607059 5.618115 3.222408 5.429502 3.983992 4.845798 2.528661 5.758805 7.062770 1.400536 7.290473 2.401140 0.000000 2.733207 6.465976 8.327956 8.817387 10.530778 6.167171 6.944771 4.690429 6.145677 4.650727 6.922164 3.825216 7.381224 8.314912 2.435321 9.474024 1.395088 2.786292 0.000000 2.733947 6.604462 7.667055 8.446690 9.809556 5.934753 6.825436 4.481348 6.482099 4.970996 6.206405 3.817723 6.856270 8.308472 2.435835 8.614219 2.787129 1.392441 2.425172 0.000000 12.251879 3.951824 2.160986 1.331039 1.334097 4.247498 4.600849 5.744784 5.937031 6.631291 3.572176 6.317333 5.215505 3.900893 7.777669 2.116508 8.814151 8.299370 10.136565 9.685354 0.000000 1.769312 7.098767 8.564379 9.221175 10.751592 6.587777 7.394093 5.070430 6.776770 5.234400 7.107713 4.304558 7.579427 8.852079 2.792870 9.604153 2.397001 2.396394 1.389318 1.391754 10.507779 0.000000 6.552216 3.349576 3.992815 4.901872 6.106552 2.143926 2.862863 1.093437 3.104235 2.168590 2.574616 2.140909 2.898730 4.337448 2.707189 4.915693 3.856226 2.892094 4.837666 4.100733 6.061339 4.917397 0.000000 8.733743 4.044893 5.340303 5.761309 6.880278 3.371202 2.193037 3.376609 1.092189 2.213424 4.684803 4.672992 2.665951 2.940980 5.353557 6.104130 5.695907 6.104044 6.677779 7.030755 6.657842 7.270406 3.798465 0.000000 8.808211 2.820256 4.851763 4.915581 6.469574 2.788198 2.172276 3.047072 1.096007 2.181209 4.281855 3.974393 3.455550 2.643958 4.936682 5.859690 5.208190 5.979722 6.400487 7.046791 5.924696 7.210887 3.895049 1.754101 0.000000 6.472479 3.500844 5.682445 6.024888 7.712229 3.179421 3.348678 2.198847 2.189804 1.091990 4.559383 2.620338 4.181116 4.533731 2.958026 6.820201 2.982142 4.052235 4.074598 4.918385 7.252165 4.908279 2.965648 2.808320 2.354501 0.000000 6.399429 4.205535 5.590221 6.277591 7.566787 3.262108 3.064272 2.187064 2.191507 1.091333 4.394649 3.228503 3.205637 4.485623 3.355482 6.505419 3.745918 3.900546 4.551769 4.679645 7.408595 4.948555 2.295629 2.403335 3.019966 1.751458 0.000000 8.683632 3.319471 2.055782 3.318945 3.940733 2.180100 2.901172 2.792462 4.112042 4.001587 1.086752 3.692507 2.703978 3.789927 4.714161 2.653834 5.990787 4.760855 7.059157 6.037379 4.203483 7.059712 2.396942 4.808961 4.791976 4.898351 4.336374 0.000000 8.469590 2.564502 2.071617 2.790346 4.135801 2.162977 3.563184 2.769250 4.536049 4.238635 1.090631 2.937221 4.037705 4.317284 4.179107 3.154228 5.428830 4.461409 6.612710 5.834343 3.931869 6.763796 2.839962 5.484383 4.895553 4.825695 4.864850 1.772625 0.000000 6.532150 2.595409 4.880041 5.025238 6.990001 2.876089 4.049424 2.162771 3.729635 2.811366 3.757613 1.092143 5.081097 5.074080 2.142271 6.180170 2.631534 3.407368 4.019679 4.568901 6.353802 4.791517 3.045718 4.731875 3.675704 2.500024 3.647726 4.412273 3.460402 0.000000 6.518654 2.943673 4.171793 4.610956 6.313549 2.786251 4.258009 2.168405 4.475105 3.529679 2.910545 1.094276 4.927983 5.370600 2.135328 5.362416 3.306544 2.736524 4.490272 4.082761 5.898474 4.779397 2.507087 5.470455 4.733365 3.680307 4.139400 3.397978 2.266370 1.756690 0.000000 8.189498 4.195304 4.097429 5.131500 5.734505 2.792876 2.207078 2.736653 2.778452 2.821468 3.211951 4.219933 1.092366 3.478217 4.833770 4.578997 5.768164 4.959318 6.655250 5.958706 5.980674 6.721016 2.255589 2.914982 3.833218 3.909889 2.615485 2.687457 4.059715 4.884033 4.610338 0.000000 9.698560 4.638654 4.459239 5.263587 5.609631 3.504912 2.162016 3.950738 2.770613 3.623751 4.084739 5.487268 1.093328 2.719385 6.274205 4.726072 7.053346 6.602091 8.007463 7.606944 5.864343 8.240104 3.824097 2.471775 3.658447 4.627993 3.564699 3.769163 5.112686 5.905205 5.931568 1.763184 0.000000 9.756279 4.121962 3.035882 4.095982 4.196251 2.896585 2.194805 3.663398 3.493873 4.051432 2.802773 5.076681 1.093519 2.752651 6.029320 3.136233 7.078720 6.204553 8.109887 7.349221 4.645169 8.211125 3.368541 3.710908 4.317521 5.108945 4.182114 2.307852 3.850761 5.631215 5.196510 1.770208 1.761832 0.000000 11.134237 3.357584 2.655340 2.832958 3.234071 3.002177 2.195927 4.402068 3.508623 4.646573 3.244668 5.591624 2.707994 1.093217 6.898775 2.914205 7.775199 7.494114 9.024618 8.778830 3.149655 9.455326 4.712244 3.886504 3.706453 5.434187 5.243834 3.573314 4.227764 5.697170 5.700046 3.743212 2.992059 2.504583 0.000000 10.991617 3.883346 4.208602 4.332336 4.980792 3.534349 2.156449 4.570456 2.734602 4.204390 4.370355 5.867544 2.773394 1.093988 7.014977 4.625253 7.640286 7.744741 8.824671 8.913956 4.780825 9.385854 4.999346 2.715366 2.825550 4.886875 4.713608 4.650194 5.350805 5.851561 6.284008 3.770739 2.539221 3.151421 1.757509 0.000000 10.727205 2.541043 3.416307 3.104898 4.382684 2.822153 2.192852 4.104725 2.849532 4.084200 3.682540 5.065045 3.472826 1.091793 6.411644 4.172771 7.042009 7.300714 8.354692 8.573773 3.754943 9.024418 4.790919 3.408054 2.520657 4.567075 4.920896 4.349016 4.449837 4.843513 5.349271 4.353112 3.751264 3.745730 1.773762 1.763514 0.000000 8.829982 0.965348 3.695605 3.451548 5.445575 2.002833 2.616519 2.704832 2.629895 2.955073 3.214788 3.045823 4.099928 2.964422 4.414950 4.938400 4.930751 5.518978 6.306744 6.779025 4.642545 7.095411 3.717631 3.661681 2.157140 3.040509 4.032625 4.106703 3.477397 2.537940 3.422289 4.471702 4.751277 4.585217 3.665445 3.762624 2.425741 0.000000 11.188927 4.812801 2.114260 3.178848 2.161809 4.077166 4.259716 5.181915 5.782194 6.183112 2.886586 6.094280 3.875657 4.280795 7.232593 1.078605 8.496239 7.262656 9.601234 8.515379 3.168005 9.590995 4.897412 6.300155 6.330020 7.116335 6.542695 2.548852 3.514493 6.641006 5.676995 4.343437 4.591082 2.879641 3.431851 5.018156 4.880221 5.631814 0.000000 4.874508 4.832825 7.151898 7.383794 9.299011 4.892334 5.681484 3.675889 4.799555 3.528725 5.904121 2.744294 6.509531 6.848271 2.152624 8.408364 1.084658 3.388580 2.141348 3.871732 8.707933 3.376177 4.290406 5.491022 4.760813 2.682949 3.904691 6.326099 5.658718 2.397918 3.601404 6.061302 7.138521 7.277867 7.640875 7.385732 6.681746 4.494139 8.744779 0.000000 4.872995 5.157305 5.699756 6.576127 7.782610 4.358002 5.423221 3.184822 5.530750 4.234419 4.273719 2.729192 5.402359 6.838129 2.155637 6.574795 3.388768 1.085312 3.871548 2.139088 7.749769 3.376458 2.602348 6.225026 6.171244 4.544133 4.166120 4.046124 3.860988 3.757527 2.609001 4.606669 6.319203 5.674377 7.119918 7.576628 7.159709 5.583253 6.457963 4.292093 0.000000 2.872246 7.176259 9.225098 9.635417 11.420546 6.985034 7.677489 5.543570 6.725214 5.300168 7.850553 4.694605 8.185673 8.992644 3.416295 10.402553 2.158484 3.869322 1.083036 3.405551 10.961170 2.152266 5.784588 7.189372 6.872434 4.571171 5.204092 8.037882 7.562843 4.704578 5.411885 7.495222 8.737562 8.978130 9.773236 9.438437 8.969928 6.900953 10.570665 2.471224 4.954562 0.000000 2.871606 7.397788 8.148324 9.029283 10.220848 6.620182 7.487097 5.229525 7.264919 5.793848 6.708183 4.684881 7.333879 8.983784 3.417671 8.982324 3.870174 2.156986 3.404853 1.083056 10.214212 2.153959 4.669347 7.764395 7.915477 5.861433 5.402716 6.396419 6.328138 5.522955 4.807032 6.374149 8.080250 7.732744 9.369854 9.587681 9.330709 7.654803 8.769665 4.954759 2.469616 4.297598 0.000000 13.069821 4.529922 3.193096 2.117153 2.160070 5.066325 5.377030 6.571620 6.604692 7.379646 4.543503 7.054114 6.121090 4.491250 8.545341 3.168901 9.503410 9.159294 10.856562 10.551214 1.078903 11.311605 6.989472 7.317330 6.438915 7.910534 8.221433 5.247632 4.825093 6.955092 6.647337 6.935746 6.696378 5.611262 3.811451 5.286993 4.142232 5.102171 4.193434 9.303632 8.663360 11.632079 11.124569 0.000000 10.561438 1.967792 2.049450 1.024985 3.197280 2.788090 3.563633 4.168358 4.555879 5.038980 2.661104 4.496625 4.660760 3.262823 6.004938 3.101619 6.896356 6.759785 8.262191 8.145114 2.167668 8.793658 4.773616 5.481393 4.372819 5.452403 5.971355 3.674214 2.830672 4.330956 4.196033 5.263620 5.441551 4.510241 3.126513 4.308704 2.795589 2.653387 4.082102 6.678884 6.423118 9.014534 8.825169 2.626469 0.000000 C17H23ClN3O(1+) 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s4;/rC:6.7791,-.4005,.5234;-1.8082,.1974,-1.5795;-3.4624,-1.2035,.2286;-4.0693,-1.104,-.977;-5.6153,-1.5864,.5004;-1.4812,.2762,-.1706;-2.0395,1.5941,.472;.0571,.3751,.0451;-.9925,2.6175,-.0271;.3715,1.8979,.0264;-2.0086,-1.0432,.3984;.8872,-.4542,-.951;-2.0052,1.5195,2.011;-3.4561,1.979,.0255;2.3588,-.452,-.6043;-4.4236,-1.5055,1.1016;3.2761,.3105,-1.3329;2.8339,-1.2011,.4796;4.63,.3339,-.9974;4.1807,-1.1924,.8329;-5.3678,-1.3236,-.7839;5.0648,-.4192,.0862;.2594,-.012,1.0474;-1.0187,3.5327,.5684;-1.2298,2.9078,-1.0569;.992,2.1613,-.8327;.9354,2.178,.9178;-1.8229,-1.1228,1.4662;-1.5354,-1.8852,-.108;.7467,-.0572,-1.9587;.5257,-1.487,-.9623;-1.0166,1.2648,2.3998;-2.2804,2.4941,2.4229;-2.7216,.7886,2.3963;-4.2196,1.3307,.4636;-3.6727,2.9978,.36;-3.5649,1.9586,-1.0607;-1.5542,1.0112,-2.0322;-4.2193,-1.6585,2.1496;2.936,.8955,-2.1806;2.1442,-1.8064,1.0589;5.3308,.9271,-1.5718;4.5365,-1.7785,1.6714;-6.0893,-1.2835,-1.5851;-3.525,-.7457,-1.7681; 0.6741660 0.1021964 0.0975833 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= 1073 RedAO= T EigKep= 1.05D-06 NBF= 1073 NBsUse= 1070 1.00D-06 EigRej= 8.74D-07 NBFU= 1070 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= 1171 1168 1168 1168 1171 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51819291869 -1361.57523209477 -0.057039176086 -1361.57518819215 0.000043902626 -1361.57550466700 -0.000316474853 -1361.57553454582 -0.000029878820 -1361.57553844849 -0.000003902673 -1361.57553879258 -0.000000344085 -1361.57553880907 -0.000000016497 -1361.57553881336 -0.000000004283 -1361.57553881338 -0.000000000025 -1361.57553881329 0.000000000092 -1361.57553881323 0.000000000055 -1361.57553881330 -0.000000000068 -1361.57553881 13 1.356056744853e+03 -7.087449402669e+03 2.408980850921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412652691 LenY= 1411199461 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. PT39771.700S 2024-12-24T07:34:17.000 -101.55961 -19.15465 -14.47089 -14.45708 -14.36420 -10.29808 -10.29621 -10.25857 -10.25183 -10.24215 -10.19760 -10.19411 -10.19137 -10.19074 -10.18793 -10.18682 -10.18625 -10.17914 -10.17013 -10.16903 -10.16544 -10.16436 -9.47430 -7.23800 -7.22961 -7.22929 -1.16508 -1.05615 -0.97234 -0.92996 -0.89803 -0.86412 -0.84794 -0.79934 -0.79401 -0.76492 -0.75587 -0.71820 -0.71251 -0.69621 -0.68929 -0.68192 -0.64767 -0.62884 -0.61501 -0.59978 -0.58712 -0.56601 -0.55519 -0.53970 -0.52022 -0.51644 -0.50716 -0.48982 -0.48796 -0.48048 -0.47419 -0.46964 -0.45811 -0.44143 -0.43793 -0.43122 -0.42855 -0.42415 -0.41607 -0.40319 -0.39737 -0.39512 -0.38502 -0.37798 -0.36819 -0.36298 -0.36088 -0.35532 -0.34906 -0.34866 -0.34081 -0.33648 -0.33079 -0.32656 -0.32423 -0.31798 -0.29835 -0.27384 -0.25136 -0.07386 -0.03331 -0.02925 -0.01934 -0.01435 -0.00191 0.00256 0.00349 0.00796 0.01302 0.01859 0.02319 0.02521 0.03100 0.03402 0.03628 0.04090 0.04323 0.04810 0.05001 0.05446 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0.96242 0.97309 0.97461 0.98131 0.98839 0.99041 0.99547 0.99725 1.00891 1.01401 1.02139 1.02269 1.02632 1.02891 1.03588 1.04082 1.05143 1.05452 1.05929 1.06065 1.06854 1.07213 1.07664 1.08185 1.08790 1.09202 1.09573 1.09957 1.10330 1.10540 1.11450 1.12205 1.12408 1.12903 1.13177 1.13742 1.14297 1.14921 1.15218 1.15443 1.16139 1.16348 1.16660 1.17012 1.17428 1.18009 1.18469 1.19111 1.19581 1.20049 1.20265 1.20366 1.21037 1.21490 1.21852 1.22282 1.22824 1.22975 1.23286 1.23934 1.24541 1.24743 1.25751 1.26251 1.26287 1.27186 1.27280 1.27642 1.28036 1.28450 1.29323 1.29458 1.29868 1.30279 1.30651 1.31440 1.31957 1.32343 1.33073 1.33443 1.33859 1.34157 1.34650 1.35302 1.35741 1.36302 1.36808 1.37043 1.38686 1.39560 1.39647 1.40156 1.40477 1.40715 1.41125 1.41799 1.41930 1.42720 1.42795 1.43413 1.44042 1.44450 1.44547 1.44979 1.45544 1.46831 1.47104 1.47649 1.48133 1.48655 1.49098 1.49684 1.49778 1.50532 1.50554 1.51186 1.51781 1.51977 1.52668 1.53465 1.54664 1.55221 1.55607 1.56334 1.56723 1.57112 1.57846 1.58160 1.58983 1.59218 1.59458 1.61330 1.61569 1.62491 1.63071 1.63323 1.63475 1.64796 1.65158 1.65306 1.66430 1.67236 1.67747 1.68222 1.68938 1.69969 1.70077 1.70584 1.71544 1.71918 1.72370 1.73788 1.74490 1.76063 1.76994 1.77341 1.78160 1.78942 1.79918 1.80554 1.81354 1.81537 1.82701 1.84040 1.84616 1.85408 1.86329 1.87905 1.88295 1.88608 1.90019 1.90073 1.90685 1.91369 1.91498 1.92485 1.93139 1.93655 1.95456 1.95613 1.97188 1.97655 1.98065 1.98772 1.99141 1.99964 2.00311 2.01716 2.02060 2.02957 2.03251 2.03920 2.04593 2.06451 2.06943 2.07921 2.08640 2.09295 2.09677 2.10611 2.10795 2.11231 2.12493 2.13376 2.13566 2.14363 2.14785 2.15805 2.16098 2.17191 2.17937 2.18713 2.19093 2.20492 2.20885 2.21197 2.21963 2.24048 2.25206 2.25610 2.25988 2.26800 2.28201 2.29095 2.30294 2.31430 2.32588 2.33472 2.34417 2.35317 2.35823 2.37114 2.37405 2.38166 2.38942 2.39877 2.41512 2.41825 2.42902 2.43366 2.44351 2.45071 2.45855 2.47513 2.48695 2.49810 2.50759 2.51174 2.52035 2.54900 2.55179 2.55660 2.57117 2.58705 2.59279 2.60928 2.61023 2.62542 2.63618 2.66449 2.67024 2.67847 2.69143 2.70236 2.72624 2.76075 2.77087 2.77556 2.79016 2.79188 2.80289 2.80645 2.80898 2.82189 2.82700 2.84897 2.85181 2.86083 2.86934 2.87138 2.87894 2.88546 2.88804 2.89140 2.90393 2.91150 2.91707 2.92142 2.92633 2.93798 2.94127 2.95150 2.95892 2.96321 2.97020 2.98442 2.98687 2.99405 2.99938 3.00328 3.01662 3.01999 3.03022 3.04741 3.05794 3.06458 3.06730 3.07522 3.08325 3.09446 3.10192 3.11823 3.12294 3.12644 3.13701 3.14082 3.15368 3.15851 3.16441 3.16817 3.17254 3.17538 3.18302 3.18949 3.19743 3.20856 3.22058 3.22779 3.23694 3.24328 3.24628 3.25438 3.25746 3.26816 3.27572 3.28203 3.28744 3.29349 3.29705 3.30608 3.31031 3.31570 3.32546 3.32708 3.33101 3.34490 3.35001 3.35953 3.36257 3.37534 3.37876 3.38168 3.39013 3.39411 3.40479 3.41031 3.41885 3.42405 3.43446 3.44953 3.45807 3.46683 3.47891 3.49355 3.50078 3.50179 3.51132 3.52397 3.53177 3.53738 3.55035 3.55441 3.56208 3.57716 3.58134 3.58901 3.59271 3.59860 3.60781 3.61613 3.62190 3.62893 3.63962 3.64534 3.65433 3.67160 3.67665 3.69406 3.70208 3.70896 3.72231 3.73288 3.73443 3.75133 3.76600 3.77205 3.77741 3.78774 3.79954 3.81473 3.82254 3.83481 3.83725 3.85397 3.85944 3.86446 3.87632 3.88398 3.89594 3.90700 3.90969 3.92478 3.94317 3.94822 3.95959 3.96886 3.97636 3.98589 3.99249 3.99779 4.00420 4.00611 4.01710 4.01813 4.02412 4.04513 4.05715 4.06895 4.08415 4.09892 4.10400 4.11565 4.12743 4.15193 4.15722 4.16589 4.16957 4.17878 4.19700 4.19824 4.21582 4.22286 4.23045 4.24210 4.25856 4.26389 4.26930 4.27759 4.28718 4.30481 4.31867 4.32516 4.33519 4.35261 4.36095 4.36248 4.36912 4.38038 4.38207 4.38862 4.39668 4.40139 4.40754 4.42613 4.43670 4.44147 4.44786 4.45368 4.46763 4.47260 4.48372 4.48671 4.49317 4.49994 4.50878 4.51286 4.52642 4.53128 4.54009 4.54790 4.55263 4.55654 4.56834 4.59205 4.59608 4.60395 4.61251 4.61332 4.61782 4.64537 4.65893 4.66528 4.67661 4.68712 4.69066 4.70457 4.71137 4.72692 4.74091 4.74689 4.75679 4.76367 4.77068 4.78425 4.81098 4.81812 4.82580 4.82957 4.83309 4.84309 4.85160 4.86466 4.88533 4.89306 4.90116 4.91200 4.92412 4.93882 4.95223 4.96843 4.97727 4.98589 5.01634 5.04210 5.06533 5.09480 5.10238 5.12372 5.14900 5.15218 5.17285 5.19423 5.20771 5.22757 5.24261 5.26218 5.27475 5.33416 5.36423 5.36955 5.39291 5.41000 5.43437 5.43789 5.44391 5.49653 5.52672 5.55113 5.57309 5.57781 5.60641 5.66425 5.69140 5.70100 5.70913 5.72257 5.78876 5.80598 5.81776 5.83113 5.83413 5.85311 5.86170 5.86924 5.88602 5.89219 5.92025 5.92234 5.94359 5.94831 5.95249 5.96961 6.02232 6.03722 6.18220 6.21688 6.26016 6.35027 6.47706 6.58436 6.58496 6.71453 7.08329 7.11790 7.13556 7.14952 7.18446 7.19093 7.20469 7.21347 7.22634 7.23825 7.26361 7.26587 7.28358 7.29746 7.30368 7.30776 7.32572 7.33238 7.34833 7.35897 7.37910 7.38183 7.39144 7.40085 7.41320 7.42476 7.43581 7.45265 7.46603 7.49034 7.49788 7.51687 7.53826 7.55285 7.59630 7.60050 7.61948 7.62549 7.65711 7.67244 7.70457 7.71284 7.74185 7.75089 7.81298 7.82214 7.83033 7.85427 7.85949 7.87432 7.87929 7.90010 7.90322 7.91773 7.92259 7.94680 7.96315 7.96703 7.98441 8.01302 8.03613 8.03902 8.08651 8.11448 8.15027 8.17696 8.20929 8.24995 8.27542 8.28173 8.31015 8.32218 8.36185 8.39074 8.43184 8.45063 8.50214 8.54231 8.61288 8.69833 8.74968 8.78328 8.83920 8.88795 9.27877 9.36699 10.01917 10.10756 10.40086 10.44021 10.50511 10.53090 10.57558 10.62689 10.72895 10.83413 10.84934 10.96958 11.08740 11.27082 11.50390 12.27712 14.53819 14.56520 14.61688 14.90365 15.11465 24.00361 24.31644 24.39939 24.43581 24.45281 24.46378 24.49897 24.53088 24.57619 24.61972 24.93508 24.95309 24.95569 25.13574 25.35738 25.39615 25.77711 26.02902 27.05283 28.08221 36.12289 36.17569 36.31426 50.33095 216.03003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.356101 -0.767245 -0.260002 -0.434264 -0.920224 0.811001 -0.492702 -0.192466 -0.173035 -0.309643 0.237702 0.025539 -0.613645 -0.433378 0.798743 0.501899 -0.410300 -0.237051 -0.648833 -1.090217 0.648940 1.226056 0.140016 0.145140 0.160087 0.160304 0.161298 0.195586 0.175262 0.123659 0.156528 0.165166 0.160833 0.162138 0.152445 0.153410 0.158831 0.271894 0.247586 0.153793 0.161971 0.162623 0.164167 0.240943 0.315547 1.00000 -16.0102 -1.7971 -1.9301 16.2260 -114.8150 -126.8364 -119.8010 11.8751 8.4427 -6.1253 5.6691 -6.3523 0.6831 11.8751 8.4427 -6.1253 -339.9981 -2.7239 -14.8254 -27.6040 -16.3559 -101.0950 -53.5913 -6.3427 1.5029 -25.0358 -12299.8659 -1493.8501 -797.2950 226.0882 476.3700 9.3912 -4.3175 49.2622 -49.0567 -2199.0329 -1841.4774 -354.7516 21.2723 31.8026 66.2644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 APULGAR 2024-12-24T00:00:00.000 0 Single Point metconazole_cis CONF27 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5755388 RMSD=1.313e-09 Dipole=-3.5990146,-4.987387,-1.7105309 Quadrupole=-12.0908523,8.630551,3.4603014,3.6661732,4.7894754,2.3552941 PG=C01 [X(C17H23Cl1N3O1)] 0 4.7157405126 4.4775519548 1.7789351852 0 -1.043504838 -1.2112583837 -1.8252536921 0 -1.5908631308 -3.4073439641 -0.1384206001 0 -1.7993733296 -3.7493991736 -1.4310725953 0 -2.8419400878 -5.220586419 -0.1844094142 0 -1.1952845316 -0.948784185 -0.4088688231 0 -2.6414048331 -0.4403747307 -0.0744954236 0 -0.2715637583 0.2171899713 0.0492496003 0 -2.5364196386 1.0328637983 -0.5339226375 0 -1.1208212216 1.5056485695 -0.1417758412 0 -0.756965795 -2.2581228583 0.2514925211 0 1.0962601188 0.251058446 -0.6557417306 0 -2.9133693378 -0.4970105136 1.4414978891 0 -3.769441957 -1.177069323 -0.8086064702 0 2.0129669413 1.299280438 -0.066898703 0 -2.2273721824 -4.3225355377 0.5926358353 0 2.264691401 2.5019264123 -0.7333504498 0 2.6146330564 1.0958956018 1.1813538629 0 3.0894325882 3.4809119587 -0.1786784317 0 3.44088418 2.0591630759 1.7543429497 0 -2.5684879498 -4.8357348453 -1.4321784794 0 3.666586975 3.2458018329 1.0630219834 0 -0.0896881035 0.0727590178 1.1177369428 0 -3.3295497375 1.6418029527 -0.0945895636 0 -2.6678965756 1.0851246049 -1.6207591526 0 -0.6912211901 2.1498864478 -0.9117384818 0 -1.1363434179 2.0879726541 0.7810811277 0 -0.8165276017 -2.2009571765 1.3351043864 0 0.267542399 -2.4977509005 -0.0356272312 0 0.9505696257 0.4466913539 -1.7202974049 0 1.5772821851 -0.7284856881 -0.5748063617 0 -2.1533669962 0.0253927715 2.0269503559 0 -3.8752994924 -0.0212963542 1.6506690676 0 -2.973662111 -1.5272368632 1.8031372139 0 -3.9314109098 -2.1843537703 -0.4158378465 0 -4.7051671949 -0.6271635894 -0.6713750853 0 -3.58363599 -1.2487221834 -1.8820838851 0 -1.339248716 -0.4527143324 -2.3439471148 0 -2.2184704804 -4.302947036 1.6710262878 0 1.8160087667 2.6829302321 -1.7041256099 0 2.4406900614 0.1686653901 1.717907133 0 3.278296721 4.4074312284 -0.7067505051 0 3.9029300756 1.8887661309 2.7189616846 0 -2.904288692 -5.3089266349 -2.3417717074 0 -1.5030053532 -3.0947850497 -2.1619896625