Gaussian 16 GINC-BELVIS6 ALCAMI Optimization Cyfluthrin_beta CONF25 octanol EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 112 112 762 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H18Cl2FNO3)] C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 416.1447031999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2372,-.6329,1.5901;-4.2524,-1.1432,-.4081;3.2303,-3.0856,-.6711;1.128,2.6884,.1741;1.3475,2.5575,-2.0417;1.3205,-2.3064,1.0851;3.1104,3.011,2.7869;-1.7826,3.4726,-.2772;-1.674,1.9931,-.0584;-.8333,2.6674,-1.1387;-1.2827,4.3919,.8125;-2.9815,4.0365,-1.0033;-2.7095,1.0418,-.4757;.6371,2.6451,-1.0729;-3.0115,-.0886,.1525;2.5055,2.3709,.3276;2.7477,.9,.0914;2.8289,2.7396,1.707;1.93,-.0338,.7204;3.7305,.4829,-.7914;2.096,-1.3791,.4592;3.913,-.8689,-1.0469;3.09,-1.7815,-.4258;.3211,-2.9187,.3734;-.217,-4.0658,.9416;-.1677,-2.4254,-.8287;-1.2538,-4.7224,.2975;-1.2054,-3.0975,-1.4614;-1.7524,-4.245,-.9077;-1.1264,1.7155,.8341;-1.1749,2.5173,-2.1565;-2.1253,4.7038,1.4324;-.5523,3.931,1.4726;-.8382,5.2937,.3876;-3.2875,3.4384,-1.8611;-3.8346,4.1144,-.3269;-2.7585,5.0392,-1.3719;-3.2719,1.2637,-1.375;3.1353,2.9744,-.3338;1.1538,.2704,1.4133;4.3589,1.2091,-1.2905;4.6775,-1.2083,-1.7334;.1738,-4.4383,1.8803;.2325,-1.5236,-1.2746;-1.67,-5.6175,.7417;-1.5881,-2.7106,-2.397;-2.5601,-4.7622,-1.4085; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491418/Gau-3086627.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491418/" 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 Cyfluthrin_beta CONF25 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 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7212 1.7223 1.3343 1.3408 1.422 1.2045 1.3613 1.3713 1.1485 1.4995 1.5138 1.5108 1.5108 1.5259 1.4668 1.0833 1.4721 1.0841 1.0915 1.087 1.0915 1.0896 1.0915 1.0914 1.328 1.0836 1.5092 1.4641 1.0946 1.3915 1.3853 1.3805 1.084 1.3878 1.0822 1.3904 1.377 1.0821 1.3886 1.3882 1.386 1.083 1.3889 1.0826 1.389 1.0825 1.3866 1.0824 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.6045 118.7333 118.1075 119.7228 121.7809 115.003 112.4661 123.1805 114.1851 118.3057 114.7134 115.1497 127.5164 114.2263 120.7965 115.4632 110.7707 109.1516 113.7217 110.8896 107.1595 107.4241 108.2457 113.3531 110.435 110.0615 107.9094 107.2034 107.6645 125.3159 118.0139 116.6659 122.3101 114.001 123.6569 113.7276 124.1893 122.0788 110.8637 105.0365 111.6573 110.942 110.5137 107.6609 119.2711 120.4632 120.1928 119.851 121.4282 118.7198 120.2586 120.2503 119.4905 120.5509 120.1842 119.2432 118.9436 121.0113 120.0386 118.3618 120.1341 121.5034 116.0373 123.1837 120.7587 119.4155 119.9368 120.6476 119.0498 121.5001 119.4447 120.5921 119.258 120.1492 120.8851 119.0147 120.0997 119.2982 120.3545 120.3472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 7 7 18 18 16 16 1 1 -1 -2 180.7101 estimate D2E/DX2|estimate D2E/DX2 181.5927 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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 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 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 -11.6636 166.3479 -70.5839 169.5186 53.1164 105.468 -76.2378 164.8854 -16.7409 141.227 -7.0177 -2.2675 -150.5122 -0.2357 -146.9302 141.482 -5.2125 -96.9185 22.6688 144.9282 -168.3247 -48.7375 73.522 49.0907 168.6779 -69.0626 -40.8741 80.3455 -160.9165 28.4686 149.6882 -91.5738 173.7253 -65.055 53.683 -127.9729 9.8512 13.2181 151.0422 -147.5058 33.2814 141.4906 -37.7222 0.4632 -178.7496 38.8183 -143.2008 -33.9786 144.0023 -173.5631 4.4178 0.4893 179.6851 179.7116 -1.0926 -48.0588 128.8421 68.2455 -114.8536 -172.4122 4.4887 176.6509 -2.9836 -0.2586 -179.8931 -177.354 2.3666 -0.4817 179.2389 178.7857 0.4756 -1.5698 -179.88 0.9861 -179.9452 -178.7366 0.3321 2.0459 -178.2732 -179.6377 0.0433 178.9028 -0.7726 -0.1752 -179.8506 178.4276 -1.5184 0.0115 -179.9345 -178.4231 0.7347 -0.1236 179.0342 0.1787 179.8753 -179.8758 -0.1791 0.0479 179.8103 -179.1274 0.6349 -0.2525 179.8363 -179.9464 0.1423 0.1382 -179.9506 -179.6216 0.2896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 791 A 762 A 1222 791 3151.9835969819 47 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= 762 RedAO= T EigKep= 1.10D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 8.63D-07 NBFU= 760 Berny optimization. local minimum Step number 65 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00134 0.00200 0.00391 0.00676 0.00774 0.01377 0.01663 0.01869 0.01887 0.02068 0.02152 0.02164 0.02220 0.02235 0.02245 0.02255 0.02257 0.02272 0.02275 0.02293 0.02304 0.02319 0.02345 0.02367 0.02392 0.02449 0.02825 0.02864 0.03216 0.03383 0.03777 0.04330 0.04718 0.04773 0.05483 0.05578 0.05864 0.05905 0.06918 0.07240 0.07538 0.08070 0.08427 0.09575 0.09845 0.10879 0.12760 0.13677 0.14814 0.15357 0.15559 0.15735 0.15899 0.15953 0.15962 0.16010 0.16030 0.16044 0.16113 0.16129 0.16205 0.16290 0.16624 0.16747 0.17829 0.19155 0.19558 0.21474 0.21844 0.21972 0.22385 0.23038 0.23152 0.23539 0.24157 0.24604 0.24955 0.25400 0.25676 0.26656 0.27014 0.27381 0.28237 0.29651 0.30795 0.30989 0.31597 0.31704 0.33498 0.33717 0.34487 0.34618 0.34642 0.34681 0.34943 0.34992 0.35255 0.35313 0.35512 0.35579 0.35612 0.35651 0.35690 0.35724 0.35734 0.35853 0.35859 0.36471 0.36628 0.37148 0.37828 0.39237 0.40005 0.41372 0.42890 0.43697 0.44351 0.46528 0.47322 0.47712 0.47879 0.47960 0.48544 0.49277 0.51099 0.53401 0.54287 0.55047 0.57802 0.59574 0.63355 1.03234 1.35570 1.42737 -4.35649566e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 3.30281 3.31208 2.55943 2.56693 2.73007 2.29373 2.59548 2.63033 2.17659 2.86047 2.89670 2.86628 2.86804 2.90082 2.77916 2.04488 2.78678 2.04658 2.06810 2.05813 2.06902 2.06176 2.06867 2.06767 2.51688 2.04842 2.86954 2.77495 2.06496 2.63439 2.63448 2.62654 2.04702 2.63183 2.04750 2.63521 2.61406 2.04672 2.63184 2.63368 2.63149 2.04801 2.63630 2.04620 2.63632 2.04921 2.63363 2.04874 2.04635 2.03238 2.09428 2.05223 2.09700 2.10434 2.01709 1.97286 2.14142 1.98977 2.07953 1.98680 2.01529 2.17122 2.00166 2.12782 2.03945 1.93843 1.90623 1.96891 1.92572 1.88637 1.88230 1.89198 1.97386 1.91966 1.91534 1.88824 1.88024 1.88397 2.18963 2.06135 2.03215 2.13540 1.97901 2.16873 1.98542 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-0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 3.30280 3.31209 2.55943 2.56691 2.73008 2.29373 2.59550 2.63037 2.17660 2.86050 2.89667 2.86628 2.86803 2.90080 2.77917 2.04489 2.78679 2.04658 2.06810 2.05813 2.06902 2.06176 2.06867 2.06767 2.51687 2.04843 2.86955 2.77494 2.06497 2.63440 2.63448 2.62655 2.04702 2.63184 2.04750 2.63523 2.61407 2.04672 2.63183 2.63368 2.63149 2.04801 2.63630 2.04620 2.63632 2.04921 2.63364 2.04874 2.04635 2.03240 2.09425 2.05220 2.09702 2.10432 2.01712 1.97286 2.14135 1.98982 2.07945 1.98688 2.01531 2.17121 2.00167 2.12790 2.03943 1.93838 1.90623 1.96891 1.92572 1.88637 1.88229 1.89198 1.97385 1.91967 1.91534 1.88824 1.88023 1.88397 2.18965 2.06131 2.03217 2.13541 1.97900 2.16872 1.98543 2.17070 2.12694 1.94784 1.83379 1.91928 1.95167 1.92283 1.88571 2.08353 2.09524 2.10439 2.09199 2.11249 2.07846 2.09179 2.09965 2.09170 2.14415 2.06397 2.07354 2.07600 2.12385 2.08311 2.07017 2.08474 2.12825 2.02023 2.14617 2.11553 2.08081 2.08138 2.12099 2.07411 2.10592 2.10315 2.10202 2.08382 2.09732 2.10683 2.07945 2.09690 2.08700 2.09820 2.09791 3.16333 3.16217 -0.04826 3.08307 -1.36067 2.80409 0.77871 0.94768 -2.25405 -2.73783 0.45704 2.46394 -0.11375 -0.05788 -2.63558 -0.05629 -2.54463 2.41962 -0.06872 -1.59772 0.50035 2.61930 -2.82528 -0.72721 1.39174 0.96654 3.06462 -1.09962 -0.67862 1.43457 -2.77849 0.53118 2.64437 -1.56869 3.05669 -1.11330 0.95682 -2.32144 0.16001 0.15152 2.63297 -2.48976 0.64066 2.54298 -0.60978 0.08044 -3.07232 0.92384 -2.22825 -0.33586 2.79524 -2.85099 0.28010 -0.01694 3.10651 3.13566 -0.02408 -0.72071 2.41390 1.32781 -1.82076 -2.85806 0.27655 3.11196 -0.00611 -0.02261 -3.14068 -3.13504 -0.00417 -0.00052 3.13036 3.10911 0.02797 -0.05555 -3.13669 0.01755 3.13647 -3.11337 0.00555 0.05420 -3.09483 3.13814 -0.01089 3.12215 -0.01194 0.00269 -3.13140 -3.08371 0.05255 0.00562 -3.14130 3.08877 -0.04932 0.00328 -3.13480 -0.00741 -3.14085 3.13963 0.00619 -0.01055 3.13446 3.12754 -0.01063 0.00029 -3.12854 3.13367 0.00484 0.00882 3.13765 -3.13622 -0.00739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001768 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.240220e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7478 1.7527 1.3544 1.3584 1.4447 1.2138 1.3735 1.3919 1.1518 1.5137 1.5329 1.5168 1.5177 1.535 1.4707 1.0821 1.4747 1.083 1.0944 1.0891 1.0949 1.091 1.0947 1.0942 1.3319 1.084 1.5185 1.4684 1.0927 1.3941 1.3941 1.3899 1.0832 1.3927 1.0835 1.3945 1.3833 1.0831 1.3927 1.3937 1.3925 1.0838 1.3951 1.0828 1.3951 1.0844 1.3937 1.0841 1.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 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122.9672 121.2109 119.2213 119.2541 121.5239 118.838 120.6602 120.5016 120.4371 119.3943 120.1669 120.7126 119.1435 120.1436 119.5766 120.2179 120.2014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 7 18 16 1 -1 181.2471 -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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 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 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 -2.7627 176.6461 -77.9547 160.6675 44.622 54.3095 -129.1365 -156.8833 26.1674 141.1682 -6.5224 -3.3223 -151.0129 -3.2166 -145.7937 138.6414 -3.9356 -91.543 28.6673 150.0743 -161.8788 -41.6685 79.7384 55.3786 175.5889 -63.0042 -38.8764 82.2002 -159.1907 30.4394 151.5159 -89.8749 175.1399 -63.7835 54.8256 -133.0028 9.1735 8.6845 150.8607 -142.6657 36.6931 145.6843 -34.9569 4.5953 -176.0459 52.9221 -127.6823 -19.2492 160.1465 -163.3551 16.0406 -0.9711 177.9848 179.6605 -1.3835 -41.294 138.307 76.0786 -104.3204 -163.7542 15.8469 178.3046 -0.3483 -1.2943 -179.9472 -179.626 -0.2392 -0.0298 179.357 178.137 1.6011 -3.1838 -179.7197 1.0053 179.7064 -178.3843 0.3167 3.1065 -177.3195 179.8029 -0.6232 178.8862 -0.6843 0.1543 -179.4163 -176.684 3.0108 0.3234 -179.9819 176.9745 -2.8241 0.1875 -179.6112 -0.4254 -179.9573 179.887 0.3551 -0.6051 179.5909 179.1939 -0.6101 0.0163 -179.2528 179.5446 0.2755 0.5068 179.7759 -179.6912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0602406075 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 0 0 416.1447031999997 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2.209939 2.681029 3.493417 2.162248 2.758771 2.696818 3.725205 4.028098 4.177917 3.523436 5.267931 4.483468 5.967711 5.620971 4.876885 5.853361 4.564092 6.461522 5.332997 6.241278 0.000000 5.008904 5.091897 7.280410 3.280865 2.525297 6.324829 6.560870 2.194012 2.219419 1.084064 3.512993 2.627102 2.712448 2.115184 3.936424 4.442699 4.801607 5.568357 4.942183 5.483168 5.720407 6.211669 6.298028 6.179744 7.338443 5.216124 7.644772 5.657768 6.900871 3.096607 0.000000 5.340133 6.488384 9.684045 4.028528 5.360615 7.818964 5.666792 2.134480 3.126306 3.525157 1.091541 2.666643 4.170329 4.259784 5.038868 5.301655 6.325573 5.336398 6.276652 7.553203 7.467794 8.582722 8.527123 8.075208 8.988156 7.731062 9.534173 8.371401 9.257191 3.207072 4.308638 0.000000 4.866359 6.555556 8.254415 2.460385 4.224424 6.523971 3.998650 2.187549 2.712435 2.914496 1.086991 3.470148 4.098314 3.089922 4.893593 3.618731 4.688747 3.592586 4.737791 5.946151 6.019765 7.023236 7.035865 6.992126 8.021372 6.771032 8.760958 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0.1660332 0.1305625 0.0860602 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= 785 784 784 784 785 MxSgAt= 47 MxSgA2= 47. 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= 762 RedAO= T EigKep= 1.26D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.59D-07 NBFU= 760 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= 776 776 776 776 776 MxSgAt= 47 MxSgA2= 47. 1 9.02487142e-01 1.18142491e+00 -1.58573248e+00 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 17 17 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006423169 -0.004404924 0.012029112 -0.010753613 -0.008810951 -0.005347363 0.001958046 -0.013910701 -0.002877480 -0.008821356 0.003693270 0.010359075 0.010435275 -0.000964560 -0.014377519 0.002500508 -0.002090078 0.012551977 0.001890135 0.001848928 0.007243604 -0.003050403 0.005815115 0.002034474 -0.003186274 -0.007100933 0.006307030 0.005147666 -0.000202095 -0.007957413 0.001360483 0.001628524 0.003696963 -0.003419769 0.001532281 -0.002917004 0.000480063 0.003267011 -0.003414090 -0.012953609 0.001779511 -0.000248257 0.002085250 0.005749906 -0.002763933 0.011703274 0.000149827 0.003108958 -0.000000529 -0.000342162 -0.000566849 -0.000084101 0.000649713 -0.003204785 -0.002443046 0.001932286 0.004049603 0.004334231 0.002845372 -0.002129207 0.002310191 0.004982229 -0.002791363 0.004024280 -0.000747769 -0.003786783 0.000346870 0.008532230 0.001186906 -0.005874270 -0.004457048 -0.003509357 0.000624293 -0.002583599 0.004082610 0.000964440 0.004851482 -0.003089514 -0.001665706 -0.003999677 0.002251633 -0.001663442 0.001382099 -0.004295912 -0.003690270 -0.002117747 -0.002670233 0.001052554 0.000619199 -0.001224595 0.001317041 -0.000076584 0.000289296 -0.002023751 0.000412689 0.000760995 0.002101710 -0.001720061 -0.000603921 0.000863397 0.001570437 -0.001376430 -0.000012579 -0.000882604 -0.000836214 -0.001358673 -0.000015459 0.001733183 0.000955525 0.001920306 -0.000371947 -0.000170229 -0.000074291 -0.000006496 -0.002056829 -0.000109418 -0.000600015 -0.000209259 -0.000274124 -0.000577688 0.000244468 0.000786930 -0.000570482 0.000216074 -0.001332190 -0.000321543 0.001305439 0.000987275 0.000614728 0.001259735 0.000324449 0.001156277 -0.000646947 -0.001194074 0.000707828 -0.000637237 0.000688602 -0.001163045 -0.001182222 -0.000538621 -0.000564815 0.014377519 0.004212615 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.23525760297 -2150.23526652495 -0.000008921973 -2150.23526653452 -0.000000009576 -2150.23526664121 -0.000000106683 -2150.23526664692 -0.000000005716 -2150.23526664870 -0.000000001782 -2150.23526664884 -0.000000000136 -2150.23526664894 -0.000000000104 -2150.23526664873 0.000000000217 -2150.23526664892 -0.000000000193 -2150.23526665 10 2.143025701971e+03 -1.125968300579e+04 3.864151827568e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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) PT1062912.100S 2024-09-22T08:19:45.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.177852 0.266869 -0.149529 0.135411 -0.258479 -0.044573 -0.323559 0.524666 0.298585 -0.199946 -0.572194 -0.551140 -1.712338 -0.447363 0.596186 0.444967 0.561672 -0.425335 -0.249269 -0.288792 -0.065080 0.050610 0.068157 -0.520839 -0.401759 0.419018 -0.197916 -0.186806 -0.107868 0.195789 0.203653 0.163844 0.166639 0.168001 0.150676 0.171070 0.167878 0.191408 0.246172 0.187260 0.164713 0.177600 0.156994 0.175502 0.160455 0.157364 0.153771 -0.00000 -101.57183 -101.57127 -24.70523 -19.19402 -19.17892 -19.13284 -14.33715 -10.32609 -10.29476 -10.28883 -10.27471 -10.25780 -10.24560 -10.23620 -10.21198 -10.21084 -10.20335 -10.20263 -10.20225 -10.19711 -10.19571 -10.19508 -10.17989 -10.17919 -10.17908 -10.17699 -10.17182 -10.16397 -10.16125 -9.48645 -9.48580 -7.25126 -7.25067 -7.24107 -7.24085 -7.24040 -7.24023 -1.24349 -1.13518 -1.09675 -1.04647 -0.93745 -0.92396 -0.89820 -0.88984 -0.86280 -0.84319 -0.82162 -0.78301 -0.77517 -0.76029 -0.75584 -0.74274 -0.73265 -0.69606 -0.67414 -0.66057 -0.64131 -0.61886 -0.60652 -0.60372 -0.58608 -0.56779 -0.56490 -0.55416 -0.54576 -0.52618 -0.51236 -0.50921 -0.50014 -0.49349 -0.49188 -0.48813 -0.47595 -0.47109 -0.46422 -0.45703 -0.44797 -0.44214 -0.44047 -0.43390 -0.43080 -0.42501 -0.41858 -0.41211 -0.41104 -0.40463 -0.40296 -0.39799 -0.39013 -0.38731 -0.38215 -0.37767 -0.37570 -0.36908 -0.36743 -0.36189 -0.35262 -0.35091 -0.34575 -0.34321 -0.33772 -0.33501 -0.33252 -0.32201 -0.30979 -0.29271 -0.27660 -0.26487 -0.26360 -0.24619 -0.23596 -0.04501 -0.03664 -0.03374 -0.02148 -0.01735 -0.01222 -0.00654 -0.00301 0.00227 0.00860 0.01176 0.01489 0.01638 0.01872 0.02515 0.02971 0.03081 0.03421 0.04000 0.04127 0.04718 0.04855 0.05278 0.05523 0.05965 0.06421 0.06505 0.06839 0.07107 0.07651 0.07833 0.08363 0.08434 0.08856 0.09296 0.09456 0.09532 0.09753 0.09923 0.10476 0.10546 0.10960 0.11274 0.11508 0.11764 0.11884 0.12290 0.12565 0.12655 0.12984 0.13319 0.13490 0.13752 0.14016 0.14247 0.14387 0.14773 0.14994 0.15243 0.15477 0.15575 0.15711 0.15935 0.16434 0.16668 0.16862 0.17222 0.17514 0.17601 0.18054 0.18217 0.18527 0.18818 0.19104 0.19239 0.19443 0.19655 0.19842 0.20104 0.20548 0.20703 0.20884 0.20997 0.21205 0.21298 0.21513 0.21819 0.22015 0.22222 0.22376 0.22564 0.22735 0.22983 0.23277 0.23473 0.23551 0.23814 0.24068 0.24312 0.24466 0.24629 0.24661 0.24885 0.25253 0.25427 0.25529 0.26223 0.26417 0.26506 0.26617 0.26715 0.27071 0.27227 0.27557 0.27605 0.27844 0.28293 0.28359 0.28684 0.28871 0.29163 0.29370 0.29501 0.29831 0.30340 0.30914 0.31178 0.31279 0.31769 0.31789 0.32394 0.32519 0.32884 0.32959 0.33286 0.33358 0.34157 0.34621 0.34954 0.35240 0.35290 0.35715 0.35883 0.36103 0.36345 0.36482 0.37121 0.37234 0.37559 0.38167 0.38752 0.38936 0.39386 0.39471 0.40442 0.40760 0.41162 0.41693 0.42320 0.42849 0.43572 0.44238 0.44479 0.44937 0.46139 0.46441 0.47128 0.47588 0.48402 0.48793 0.49376 0.49541 0.50293 0.50719 0.51637 0.51899 0.52236 0.52978 0.53122 0.54071 0.54628 0.54932 0.55567 0.56437 0.56791 0.57005 0.57897 0.58144 0.58472 0.58812 0.59384 0.59538 0.59713 0.60200 0.60653 0.61435 0.61718 0.61990 0.63241 0.63531 0.63859 0.64452 0.64949 0.65063 0.65405 0.66069 0.66266 0.66739 0.67285 0.67726 0.67827 0.68168 0.69150 0.69218 0.69422 0.70205 0.70419 0.70860 0.70918 0.71356 0.71570 0.71816 0.72033 0.72564 0.72827 0.72904 0.73303 0.73796 0.74731 0.75270 0.75452 0.75776 0.76535 0.76839 0.77139 0.77654 0.78186 0.78229 0.78537 0.79423 0.79583 0.80611 0.81065 0.81370 0.81451 0.81895 0.82412 0.83012 0.83111 0.83860 0.84753 0.84847 0.84977 0.85333 0.85651 0.86510 0.87520 0.88691 0.88801 0.89052 0.89628 0.90646 0.91027 0.92077 0.92340 0.93128 0.93312 0.94039 0.94752 0.94877 0.95121 0.95900 0.96618 0.97166 0.97252 0.98491 0.98879 0.99371 1.00552 1.00876 1.01089 1.01786 1.02055 1.02402 1.03216 1.03843 1.04354 1.05265 1.05751 1.06288 1.07322 1.07595 1.08478 1.08754 1.09161 1.10395 1.10679 1.10742 1.12119 1.12866 1.13212 1.14551 1.14876 1.15576 1.16317 1.18008 1.18630 1.19838 1.20061 1.20973 1.22757 1.24105 1.24811 1.25037 1.26735 1.27785 1.28349 1.30472 1.30880 1.32222 1.32485 1.33411 1.34563 1.35611 1.36545 1.37119 1.38062 1.39215 1.39305 1.40450 1.41909 1.43413 1.44624 1.45292 1.45873 1.46517 1.47467 1.47675 1.48507 1.48993 1.50456 1.50791 1.51247 1.51333 1.51608 1.52800 1.53141 1.54124 1.54967 1.55630 1.57109 1.57129 1.57718 1.58160 1.58355 1.58805 1.59364 1.60358 1.61243 1.61418 1.62037 1.62640 1.63213 1.64264 1.64591 1.65209 1.66569 1.66798 1.67210 1.67904 1.68761 1.69586 1.70590 1.70881 1.71531 1.72022 1.73078 1.73576 1.73630 1.74448 1.75552 1.75751 1.76799 1.77683 1.78976 1.79949 1.80120 1.81084 1.81815 1.82738 1.83029 1.83564 1.84725 1.85137 1.85851 1.86779 1.87925 1.89481 1.90157 1.90852 1.92023 1.92788 1.93070 1.93627 1.93794 1.94176 1.95984 1.96472 1.97256 1.98024 1.98750 1.99100 2.00034 2.00491 2.01269 2.01881 2.02492 2.03488 2.04197 2.04462 2.05587 2.06094 2.06775 2.07829 2.08060 2.09184 2.09643 2.10449 2.11014 2.11459 2.13606 2.13870 2.15372 2.16751 2.18155 2.19756 2.20646 2.21935 2.22852 2.23081 2.23787 2.25097 2.27128 2.28664 2.30333 2.31949 2.32365 2.32841 2.33952 2.34396 2.35072 2.35810 2.37647 2.39179 2.40638 2.41582 2.42921 2.44928 2.45306 2.45688 2.47707 2.48259 2.48859 2.50319 2.51383 2.52892 2.53077 2.54590 2.56337 2.56580 2.57560 2.58468 2.60789 2.61838 2.62669 2.63512 2.64063 2.65263 2.65838 2.66018 2.67819 2.69161 2.69499 2.70582 2.72473 2.72645 2.73001 2.74119 2.75041 2.75413 2.75876 2.76587 2.77559 2.77928 2.78348 2.79153 2.79874 2.80399 2.81378 2.82193 2.82761 2.83135 2.84112 2.84532 2.84859 2.85845 2.86802 2.86920 2.88838 2.89840 2.90676 2.90794 2.91980 2.92903 2.93930 2.94369 2.95148 2.96723 2.98007 2.98561 2.99745 3.00160 3.01795 3.03726 3.05073 3.06104 3.07319 3.08441 3.09868 3.10440 3.10757 3.11491 3.12346 3.14961 3.15416 3.15792 3.17572 3.18056 3.19318 3.20468 3.21377 3.22275 3.24315 3.26740 3.27535 3.31841 3.34436 3.36032 3.36746 3.39005 3.39448 3.40458 3.42253 3.45454 3.46336 3.52577 3.55644 3.56321 3.57953 3.59587 3.63943 3.64628 3.65963 3.69337 3.70289 3.72210 3.77938 3.78282 3.78993 3.80880 3.83062 3.84099 3.85552 3.88807 3.90556 3.96782 3.97092 3.97976 3.99968 4.01463 4.03831 4.07259 4.08820 4.10564 4.13003 4.16196 4.16609 4.18160 4.18272 4.22989 4.25663 4.31229 4.32882 4.53799 4.56018 4.62936 4.84489 4.85375 4.87222 5.11939 5.13834 5.15712 5.24707 5.42090 5.43629 5.65348 5.88057 5.89305 6.34168 6.46246 6.74972 9.79410 9.83502 23.53109 23.55542 23.62262 23.77334 23.79768 23.87017 23.88705 23.91732 23.95441 23.95835 23.96698 23.98351 23.99461 24.01145 24.04053 24.07863 24.08583 24.10052 24.16949 24.18553 24.19795 24.35444 25.94452 25.98657 26.10305 26.15163 26.61340 26.69219 35.87760 49.92703 49.98694 50.02364 66.80815 215.79152 215.83899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.106358 0.153257 -0.183490 0.141874 -0.250517 -0.026558 -0.315963 0.524742 0.426272 -0.219129 -0.532492 -0.500803 -1.698598 -0.455464 0.542843 0.523974 0.869971 -0.476055 0.409007 -0.430620 -0.807485 0.009000 -0.131969 -0.573002 -0.381012 0.192737 -0.060620 0.229001 -0.278195 0.198016 0.203757 0.164656 0.159032 0.164864 0.151411 0.171352 0.169878 0.196498 0.243040 0.196930 0.166844 0.180001 0.160438 0.179685 0.162537 0.158039 0.165956 -0.00000 -1.37838003e+00 1.25846504e+00 -1.43811800e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5035 3.1987 -3.6553 5.9890 -178.5769 -184.2624 -200.0004 0.2870 -1.3329 -12.7980 9.0363 3.3508 -12.3872 0.2870 -1.3329 -12.7980 31.4196 2.1781 -51.8732 -67.5833 84.2073 -66.8562 -50.0258 -73.9209 -3.9455 -32.5178 -8189.5745 -6652.0021 -1738.8164 153.7384 -148.2940 19.5100 -273.9492 -136.9444 -183.6597 -2512.9231 -1701.7840 -1584.6437 -127.7426 -57.1116 -168.7812 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-BELVIS6 ALCAMI Optimization Cyfluthrin_beta CONF25 octanol EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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Optimization Cyfluthrin_beta CONF25 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 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7478 1.7527 1.3544 1.3584 1.4447 1.2138 1.3735 1.3919 1.1518 1.5137 1.5329 1.5168 1.5177 1.535 1.4707 1.0821 1.4747 1.083 1.0944 1.0891 1.0949 1.091 1.0947 1.0942 1.3319 1.084 1.5185 1.4684 1.0927 1.3941 1.3941 1.3899 1.0832 1.3927 1.0835 1.3945 1.3833 1.0831 1.3927 1.3937 1.3925 1.0838 1.3951 1.0828 1.3951 1.0844 1.3937 1.0841 1.0829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.4465 119.9932 117.5839 120.1493 120.57 115.5707 113.0367 122.6945 114.0054 119.1482 113.8353 115.4675 124.4018 114.6864 121.9149 116.8521 111.064 109.2188 112.8103 110.3357 108.0808 107.8481 108.4026 113.0937 109.9885 109.7407 108.1881 107.7296 107.9438 125.4567 118.1067 116.4337 122.3492 113.3887 124.2592 113.756 124.3733 121.8634 111.6028 105.069 109.9662 111.8231 110.1696 108.0428 119.3783 120.0478 120.5726 119.8625 121.0382 119.0858 119.8505 120.3018 119.8449 122.85 118.2568 118.8056 118.9466 121.6882 119.3526 118.6119 119.4472 121.9396 115.7501 122.9672 121.2109 119.2213 119.2541 121.5239 118.838 120.6602 120.5016 120.4371 119.3943 120.1669 120.7126 119.1435 120.1436 119.5766 120.2179 120.2014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 7 7 18 18 16 16 1 1 -1 -2 181.2471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.1792 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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 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 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 -2.7627 176.6461 -77.9547 160.6675 44.622 54.3095 -129.1365 -156.8833 26.1674 141.1682 -6.5224 -3.3223 -151.0129 -3.2166 -145.7937 138.6414 -3.9356 -91.543 28.6673 150.0743 -161.8788 -41.6685 79.7384 55.3786 175.5889 -63.0042 -38.8764 82.2002 -159.1907 30.4394 151.5159 -89.8749 175.1399 -63.7835 54.8256 -133.0028 9.1735 8.6845 150.8607 -142.6657 36.6931 145.6843 -34.9569 4.5953 -176.0459 52.9221 -127.6823 -19.2492 160.1465 -163.3551 16.0406 -0.9711 177.9848 179.6605 -1.3835 -41.294 138.307 76.0786 -104.3204 -163.7542 15.8469 178.3046 -0.3483 -1.2943 -179.9472 -179.626 -0.2392 -0.0298 179.357 178.137 1.6011 -3.1838 -179.7197 1.0053 179.7064 -178.3843 0.3167 3.1065 -177.3195 179.8029 -0.6232 178.8862 -0.6843 0.1543 -179.4163 -176.684 3.0108 0.3234 -179.9819 176.9745 -2.8241 0.1875 -179.6112 -0.4254 -179.9573 179.887 0.3551 -0.6051 179.5909 179.1939 -0.6101 0.0163 -179.2528 179.5446 0.2755 0.5068 179.7759 -179.6912 -0.4221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00150 0.00180 0.00255 0.00370 0.00520 0.01191 0.01616 0.01650 0.01732 0.01772 0.01786 0.01808 0.01879 0.01885 0.01966 0.02014 0.02119 0.02201 0.02241 0.02319 0.02416 0.02511 0.02560 0.02710 0.02787 0.02841 0.02917 0.02953 0.03065 0.03144 0.03284 0.03558 0.04285 0.04415 0.04509 0.04573 0.04696 0.05355 0.05984 0.06185 0.06454 0.07261 0.07637 0.07913 0.08088 0.10006 0.10498 0.10678 0.10680 0.11116 0.11236 0.11522 0.11728 0.11803 0.12093 0.12116 0.12227 0.12356 0.12390 0.12565 0.13215 0.13884 0.14354 0.14822 0.15855 0.16147 0.16708 0.17041 0.17732 0.18126 0.18227 0.18747 0.18897 0.19177 0.19372 0.19415 0.19856 0.20111 0.21082 0.21946 0.21974 0.23065 0.24328 0.25197 0.26052 0.26384 0.26764 0.27918 0.29716 0.29947 0.30276 0.30940 0.31527 0.32134 0.32714 0.32917 0.33011 0.33053 0.33509 0.33610 0.33776 0.34357 0.34800 0.35454 0.35488 0.35630 0.35665 0.35754 0.35838 0.35973 0.35982 0.36029 0.36085 0.36207 0.36241 0.36518 0.37117 0.39748 0.41237 0.42331 0.42818 0.44037 0.44665 0.46189 0.46583 0.46809 0.47308 0.49072 0.51470 0.52715 0.62094 0.81722 1.25367 1.81431 Angle between quadratic step and forces= 75.20 degrees. 1 2 0.00029808 0.00000005 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 3.30281 3.31208 2.55943 2.56693 2.73007 2.29373 2.59548 2.63033 2.17659 2.86047 2.89670 2.86628 2.86804 2.90082 2.77916 2.04488 2.78678 2.04658 2.06810 2.05813 2.06902 2.06176 2.06867 2.06767 2.51688 2.04842 2.86954 2.77495 2.06496 2.63439 2.63448 2.62654 2.04702 2.63183 2.04750 2.63521 2.61406 2.04672 2.63184 2.63368 2.63149 2.04801 2.63630 2.04620 2.63632 2.04921 2.63363 2.04874 2.04635 2.03238 2.09428 2.05223 2.09700 2.10434 2.01709 1.97286 2.14142 1.98977 2.07953 1.98680 2.01529 2.17122 2.00166 2.12782 2.03945 1.93843 1.90623 1.96891 1.92572 1.88637 1.88230 1.89198 1.97386 1.91966 1.91534 1.88824 1.88024 1.88397 2.18963 2.06135 2.03215 2.13540 1.97901 2.16873 1.98542 2.17072 2.12692 1.94784 1.83380 1.91927 1.95168 1.92282 1.88570 2.08355 2.09523 2.10439 2.09199 2.11252 2.07844 2.09179 2.09966 2.09169 2.14414 2.06397 2.07355 2.07601 2.12386 2.08310 2.07017 2.08475 2.12825 2.02022 2.14618 2.11553 2.08080 2.08138 2.12099 2.07411 2.10592 2.10315 2.10202 2.08382 2.09731 2.10683 2.07945 2.09690 2.08701 2.09820 2.09791 3.16336 3.16217 -0.04822 3.08306 -1.36057 2.80418 0.77880 0.94788 -2.25386 -2.73813 0.45671 2.46385 -0.11384 -0.05799 -2.63567 -0.05614 -2.54458 2.41975 -0.06869 -1.59773 0.50034 2.61929 -2.82532 -0.72725 1.39170 0.96654 3.06461 -1.09963 -0.67852 1.43466 -2.77840 0.53127 2.64445 -1.56861 3.05677 -1.11323 0.95689 -2.32134 0.16011 0.15157 2.63302 -2.48999 0.64042 2.54267 -0.61011 0.08020 -3.07258 0.92366 -2.22848 -0.33596 2.79508 -2.85108 0.27996 -0.01695 3.10642 3.13567 -0.02415 -0.72072 2.41391 1.32782 -1.82073 -2.85805 0.27658 3.11200 -0.00608 -0.02259 -3.14067 -3.13507 -0.00417 -0.00052 3.13037 3.10908 0.02794 -0.05557 -3.13670 0.01755 3.13647 -3.11339 0.00553 0.05422 -3.09481 3.13815 -0.01088 3.12215 -0.01194 0.00269 -3.13140 -3.08372 0.05255 0.00564 -3.14128 3.08879 -0.04929 0.00327 -3.13481 -0.00742 -3.14085 3.13962 0.00620 -0.01056 3.13445 3.12752 -0.01065 0.00028 -3.12855 3.13364 0.00481 0.00884 3.13768 -3.13620 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 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Displacement| 0.000018 0.000003 0.001843 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.488134e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3102.3281960719 47 47 47 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 -0.0595549061 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.931657 0.000000 7.884187 9.242190 0.000000 4.895285 6.619479 6.291582 0.000000 6.319835 7.232093 6.318767 2.254520 0.000000 5.361947 6.982837 2.694178 5.128202 5.859827 0.000000 6.530896 9.035836 7.041380 3.318636 5.161829 6.072262 0.000000 4.544600 5.253839 8.815413 3.089814 3.647201 7.263928 5.772087 0.000000 3.181250 4.109571 7.835518 2.857959 3.739135 6.025121 5.624759 1.513695 0.000000 4.574815 5.239624 7.493857 2.368601 2.379773 6.172809 5.579810 1.532866 1.535049 0.000000 5.155025 6.408162 9.280658 3.069948 4.123828 7.769491 4.952030 1.516769 2.591931 2.648626 0.000000 5.397519 5.366779 10.045498 4.541404 4.624386 8.524531 7.234010 1.517701 2.627239 2.580966 2.530938 0.000000 2.730764 2.703765 8.228114 4.181076 4.777065 6.246448 6.921752 2.618986 1.470669 2.591990 3.872215 3.072161 0.000000 5.246529 6.365628 6.547119 1.358359 1.213790 5.583008 4.610785 2.660597 2.631465 1.474701 3.139542 3.870760 3.820566 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1.373470 5.188420 6.706510 5.668238 5.533352 7.106067 8.024415 6.169251 4.679307 6.220517 3.795681 2.409316 4.446858 1.389907 2.795345 0.000000 7.806265 9.361810 2.364326 4.774412 4.646647 3.658953 5.445219 7.587091 6.943602 6.299791 7.831196 8.864400 7.706486 5.054420 8.082292 3.804124 2.411632 4.625957 2.796384 1.392705 2.428811 0.000000 7.077621 8.613428 1.354393 4.981910 5.129400 2.375823 5.784246 7.629549 6.736813 6.346453 8.005945 8.912245 7.294558 5.311125 7.461989 4.274602 2.756200 5.018506 2.396722 2.391237 1.394494 1.383302 0.000000 4.414191 5.713595 3.804147 5.194332 5.892028 1.391912 6.655430 6.767485 5.391956 5.734475 7.472157 7.895170 5.319739 5.476354 4.934316 5.389529 4.353832 5.990482 3.024047 5.049573 2.394827 4.709879 3.504463 0.000000 4.295398 5.589314 4.812403 6.216172 7.132813 2.358268 7.413045 7.515449 6.052061 6.670006 8.201433 8.589895 5.772899 6.587666 5.073912 6.495857 5.559334 6.900657 4.176710 6.324050 3.596496 5.964269 4.696408 1.392707 0.000000 4.204653 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7.184869 3.862056 3.400383 3.403928 2.153957 2.152502 1.082882 5.722923 6.421413 8.534174 8.115066 9.143188 7.131716 7.850409 8.646457 4.900117 8.914948 5.743214 9.339122 9.114098 4.307912 4.299163 2.485020 2.482826 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5565,-1.1041,1.7354;-4.431,-1.9221,-.365;4.7914,-2.1642,-.919;.5799,2.3565,.2687;.8982,2.7079,-1.9354;2.4868,-2.4002,.4565;2.2738,3.0982,3.0245;-2.39,2.9191,-.3717;-2.1082,1.4574,-.0971;-1.2963,2.1988,-1.1684;-2.0255,3.9196,.7084;-3.6198,3.3225,-1.1643;-3.0223,.3813,-.5082;.1486,2.4511,-1.0159;-3.2824,-.7213,.1922;1.9993,2.5176,.4844;2.7666,1.2593,.1186;2.1342,2.8442,1.9097;2.2469,.0146,.4707;3.9749,1.3541,-.5704;2.9231,-1.1449,.1099;4.6714,.1971,-.9107;4.1337,-1.0319,-.5729;1.1924,-2.7999,.1368;.6652,-3.825,.9184;.4768,-2.2672,-.9339;-.5975,-4.3289,.6172;-.7913,-2.776,-1.2155;-1.3305,-3.8076,-.4492;-1.5621,1.2791,.8199;-1.549,1.9954,-2.2016;-2.8891,4.0743,1.3626;-1.1897,3.5904,1.3243;-1.7662,4.8848,.2612;-3.8339,2.6481,-1.9948;-4.4963,3.3462,-.5088;-3.4805,4.3261,-1.5773;-3.5419,.486,-1.4538;2.3706,3.367,-.0941;1.3084,-.0678,1.0052;4.3697,2.3233,-.851;5.6101,.2358,-1.4497;1.2491,-4.2155,1.7437;.8979,-1.4745,-1.5396;-1.0109,-5.1266,1.2244;-1.355,-2.3607,-2.0432;-2.3171,-4.1939,-.6728; 0.1660332 0.1305625 0.0860602 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= 762 RedAO= T EigKep= 1.26D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.59D-07 NBFU= 760 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= 776 776 776 776 776 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23526664899 -2150.23526664903 -0.000000000041 -2150.23526665 2 2.143025702108e+03 -1.125968300703e+04 3.864151828669e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14504 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= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.26D-14 1.00D-09 XBig12= 3.19D+02 6.11D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.26D-14 1.00D-09 XBig12= 6.27D+01 1.15D+00. 141 vectors produced by pass 2 Test12= 7.26D-14 1.00D-09 XBig12= 2.03D+00 9.42D-02. 141 vectors produced by pass 3 Test12= 7.26D-14 1.00D-09 XBig12= 1.03D-02 6.70D-03. 141 vectors produced by pass 4 Test12= 7.26D-14 1.00D-09 XBig12= 2.70D-05 2.50D-04. 135 vectors produced by pass 5 Test12= 7.26D-14 1.00D-09 XBig12= 4.99D-08 1.09D-05. 60 vectors produced by pass 6 Test12= 7.26D-14 1.00D-09 XBig12= 7.53D-11 6.11D-07. 3 vectors produced by pass 7 Test12= 7.26D-14 1.00D-09 XBig12= 1.07D-13 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 903 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 397.37 Bohr**3. 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1.48993 1.50456 1.50791 1.51247 1.51333 1.51608 1.52800 1.53141 1.54124 1.54967 1.55630 1.57109 1.57129 1.57718 1.58160 1.58355 1.58805 1.59364 1.60358 1.61243 1.61418 1.62037 1.62640 1.63213 1.64264 1.64591 1.65209 1.66569 1.66798 1.67210 1.67904 1.68761 1.69586 1.70590 1.70881 1.71531 1.72022 1.73078 1.73576 1.73630 1.74448 1.75552 1.75751 1.76799 1.77683 1.78976 1.79949 1.80120 1.81084 1.81815 1.82738 1.83029 1.83564 1.84725 1.85137 1.85851 1.86779 1.87925 1.89481 1.90157 1.90852 1.92023 1.92788 1.93070 1.93627 1.93794 1.94176 1.95984 1.96472 1.97256 1.98024 1.98750 1.99100 2.00034 2.00491 2.01269 2.01881 2.02492 2.03488 2.04197 2.04462 2.05587 2.06094 2.06775 2.07829 2.08060 2.09184 2.09643 2.10449 2.11014 2.11459 2.13606 2.13870 2.15372 2.16751 2.18155 2.19756 2.20646 2.21935 2.22852 2.23081 2.23787 2.25097 2.27128 2.28664 2.30333 2.31949 2.32365 2.32841 2.33952 2.34396 2.35072 2.35810 2.37647 2.39179 2.40638 2.41582 2.42921 2.44928 2.45306 2.45688 2.47707 2.48259 2.48859 2.50319 2.51383 2.52892 2.53077 2.54590 2.56337 2.56580 2.57560 2.58468 2.60789 2.61838 2.62669 2.63512 2.64063 2.65263 2.65838 2.66018 2.67819 2.69161 2.69499 2.70582 2.72473 2.72645 2.73001 2.74119 2.75041 2.75413 2.75876 2.76587 2.77559 2.77928 2.78348 2.79153 2.79874 2.80399 2.81378 2.82193 2.82761 2.83135 2.84112 2.84532 2.84859 2.85845 2.86802 2.86920 2.88838 2.89840 2.90676 2.90794 2.91980 2.92903 2.93930 2.94369 2.95148 2.96723 2.98007 2.98561 2.99745 3.00160 3.01795 3.03726 3.05073 3.06104 3.07319 3.08441 3.09868 3.10440 3.10757 3.11491 3.12346 3.14961 3.15416 3.15792 3.17572 3.18056 3.19318 3.20468 3.21377 3.22275 3.24315 3.26740 3.27535 3.31841 3.34436 3.36032 3.36746 3.39005 3.39448 3.40458 3.42253 3.45454 3.46336 3.52577 3.55644 3.56321 3.57953 3.59587 3.63943 3.64628 3.65963 3.69337 3.70289 3.72210 3.77938 3.78282 3.78993 3.80880 3.83062 3.84099 3.85552 3.88807 3.90556 3.96782 3.97092 3.97976 3.99968 4.01463 4.03831 4.07259 4.08820 4.10564 4.13003 4.16196 4.16609 4.18160 4.18272 4.22989 4.25663 4.31229 4.32882 4.53799 4.56018 4.62936 4.84489 4.85375 4.87222 5.11939 5.13834 5.15712 5.24707 5.42090 5.43629 5.65348 5.88057 5.89305 6.34168 6.46246 6.74972 9.79410 9.83502 23.53109 23.55542 23.62262 23.77334 23.79768 23.87017 23.88705 23.91732 23.95441 23.95835 23.96698 23.98351 23.99461 24.01145 24.04053 24.07863 24.08583 24.10052 24.16949 24.18553 24.19795 24.35444 25.94452 25.98657 26.10305 26.15163 26.61340 26.69219 35.87760 49.92703 49.98694 50.02364 66.80815 215.79152 215.83899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.106358 0.153257 -0.183490 0.141874 -0.250517 -0.026558 -0.315963 0.524742 0.426272 -0.219129 -0.532492 -0.500803 -1.698598 -0.455464 0.542843 0.523974 0.869971 -0.476055 0.409007 -0.430620 -0.807485 0.009000 -0.131969 -0.573002 -0.381012 0.192737 -0.060620 0.229001 -0.278195 0.198016 0.203757 0.164656 0.159032 0.164864 0.151411 0.171352 0.169878 0.196498 0.243040 0.196930 0.166844 0.180001 0.160438 0.179685 0.162537 0.158039 0.165956 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C 0.106358 0.153257 -0.183490 0.141874 -0.250517 -0.026558 -0.315963 0.524742 0.624287 -0.015372 -0.043940 -0.008162 -1.502100 -0.455464 0.542843 0.767015 0.869971 -0.476055 0.605937 -0.263776 -0.807485 0.189002 -0.131969 -0.573002 -0.220574 0.372422 0.101918 0.387039 -0.112239 0.00000 -1.37837997e+00 1.25846490e+00 -1.43811784e+00 4.18125188e+02 4.65874566e+01 4.27617741e+02 -4.88451639e+00 -2.86057208e+01 3.46372661e+02 -5.8264 0.0013 0.0024 0.0029 4.7749 9.3461 11.7308 19.9114 26.3242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9262 19.6157 26.2191 36.0798 46.1674 52.1185 57.5612 67.3418 75.6677 79.2171 81.7814 105.9037 131.4712 144.5059 153.0152 180.2586 191.3584 215.8234 225.2526 240.1548 247.2544 250.6621 264.8075 300.2439 311.5376 324.3117 340.7166 349.7932 369.4568 385.9771 400.9103 422.8732 433.6974 442.7459 466.5214 469.8785 492.9819 500.0714 505.9903 530.7069 569.5078 578.9229 596.7374 611.0527 629.7080 643.5152 655.5991 664.8431 702.4708 720.8513 737.4904 757.3507 766.3486 781.4062 810.0460 825.0981 832.9226 837.1137 844.0083 860.7111 898.9869 912.1054 915.7349 927.9704 955.1321 965.7219 975.4692 983.3465 984.9998 997.5855 1003.1347 1004.1001 1014.1819 1020.0477 1039.8373 1044.2357 1074.5858 1104.0469 1108.5713 1128.0964 1133.0583 1154.7062 1159.5214 1178.3177 1190.6150 1212.3347 1215.2814 1243.5751 1265.1427 1275.9478 1281.6362 1307.9025 1318.8940 1320.0563 1327.2821 1342.0888 1349.8686 1364.1918 1375.2987 1415.7899 1426.8949 1448.8182 1452.7753 1478.6462 1481.9121 1484.0618 1497.4065 1510.3932 1512.6543 1532.5218 1624.7148 1630.0992 1639.4613 1647.8210 1672.1238 1721.4199 2358.9424 3023.5774 3027.6235 3078.2637 3083.5584 3087.8934 3109.8427 3133.9835 3170.8919 3176.5301 3177.2191 3181.4858 3189.4927 3190.6088 3190.6761 3195.5579 3196.1050 3201.1611 3204.7137 10.0151 7.5263 7.2682 7.1753 4.5039 10.1691 7.1450 7.1357 8.6960 6.5443 10.8331 6.0774 3.7804 6.0978 3.6978 3.6211 2.0518 2.7412 4.6219 4.3303 4.1158 2.0522 6.0991 5.3582 5.1908 2.8286 6.7858 9.3928 6.9928 4.9337 3.0697 2.9825 4.1507 6.3700 3.7258 4.8218 4.9559 3.0652 4.4418 3.6882 6.2967 5.8548 7.4546 6.5892 6.4965 5.8641 5.1792 5.2025 2.1196 4.9679 4.0753 2.1308 5.1898 3.0078 5.7512 6.3684 1.6262 1.2789 4.8112 4.6622 1.5303 1.6889 1.6018 3.1836 3.0043 1.4333 4.7651 1.4740 1.3582 1.6462 1.3110 1.7514 5.7603 2.3764 3.0948 2.0939 1.3820 1.5043 1.6524 2.1210 2.3683 2.8318 1.7247 1.1218 1.2316 3.4329 2.0990 2.9866 2.6033 1.4701 3.5894 1.8334 1.2453 2.6808 2.5080 1.7828 1.8531 1.9573 1.4823 1.2955 1.2273 1.8045 3.1399 1.0512 2.3008 1.0511 1.1111 1.1083 2.1867 3.1132 5.7140 6.4869 6.7132 7.1490 7.1749 11.7298 12.6752 1.0387 1.0387 1.1021 1.1019 1.0836 1.1007 1.0974 1.0869 1.0895 1.0902 1.0888 1.0900 1.0921 1.0876 1.0929 1.0929 1.0977 1.0959 0.0004 0.0017 0.0029 0.0055 0.0057 0.0163 0.0139 0.0191 0.0293 0.0242 0.0427 0.0402 0.0385 0.0750 0.0510 0.0693 0.0443 0.0752 0.1382 0.1471 0.1482 0.0760 0.2520 0.2846 0.2968 0.1753 0.4641 0.6771 0.5624 0.4331 0.2907 0.3142 0.4600 0.7357 0.4778 0.6272 0.7096 0.4516 0.6700 0.6120 1.2033 1.1561 1.5640 1.4496 1.5178 1.4308 1.3116 1.3549 0.6163 1.5209 1.3059 0.7201 1.7958 1.0820 2.2234 2.5544 0.6647 0.5280 2.0193 2.0350 0.7287 0.8279 0.7914 1.6152 1.6148 0.7876 2.6714 0.8398 0.7764 0.9652 0.7773 1.0404 3.4908 1.4569 1.9716 1.3452 0.9402 1.0804 1.1964 1.5903 1.7914 2.2246 1.3662 0.9177 1.0286 2.9728 1.8265 2.7212 2.4550 1.4101 3.4738 1.8478 1.2763 2.7524 2.6032 1.8919 1.9894 2.1461 1.6519 1.5300 1.4723 2.2316 3.9045 1.3541 2.9770 1.3639 1.4679 1.4897 2.9479 4.3080 8.8867 10.1559 10.6311 11.4371 11.8195 20.4792 41.5567 5.5948 5.6096 6.1531 6.1730 6.0878 6.2718 6.3508 6.4390 6.4770 6.4844 6.4934 6.5331 6.5503 6.5234 6.5755 6.5774 6.6273 6.6312 0.2414 0.1685 0.4531 1.4041 0.2135 1.5258 1.2312 2.9839 2.8057 1.2531 5.2917 6.2382 0.8565 3.6503 4.5014 1.4613 2.7059 1.3009 0.6529 1.0744 1.5794 1.7309 7.0483 2.2325 4.9344 2.1089 1.5940 3.3408 4.5022 8.8960 5.5168 0.1738 10.5717 10.3684 13.3535 7.5565 34.5743 24.0114 6.1107 10.3749 10.0184 7.3729 10.4048 31.7852 0.3670 15.6230 13.6862 14.5908 58.3960 11.4530 15.6583 65.3703 24.8167 52.4632 43.3325 61.0585 39.2561 4.3513 81.0157 87.7909 56.5108 65.0239 39.2944 40.1734 38.6192 3.4517 17.0444 21.4646 0.4620 21.1903 3.7241 66.0874 1.3116 11.2901 236.6727 19.2504 68.1954 19.4411 7.4869 223.0943 97.4489 27.5045 15.6153 11.7686 81.0128 313.9187 41.4795 233.9679 265.2672 3.3285 444.6674 29.8914 28.6762 47.7695 45.1938 11.8117 7.3567 53.4080 19.0202 10.2424 10.4008 25.0551 75.2138 4.7619 3.4326 6.0994 8.7388 12.3117 188.3104 256.4490 86.3339 67.9027 12.9047 6.8376 27.5648 771.9332 21.3691 21.6778 71.7805 17.3476 53.5328 9.0902 34.2862 16.4164 4.8324 9.8805 1.4043 4.2246 1.6297 10.6050 5.4507 5.3451 7.0385 4.6788 0.4590 0.29 -0.04 -0.04 0.11 -0.03 0.11 -0.15 -0.08 0.11 -0.01 0.07 -0.01 -0.01 -0.00 -0.03 -0.14 0.04 0.17 0.00 0.12 -0.04 -0.01 0.04 -0.01 0.00 0.05 0.02 -0.01 0.04 -0.01 -0.02 0.07 -0.03 -0.02 0.01 -0.01 0.01 0.03 0.06 -0.01 0.04 -0.02 0.12 -0.01 0.04 -0.01 0.05 -0.02 -0.04 0.01 0.02 -0.00 0.09 -0.03 -0.07 0.04 0.07 -0.05 -0.04 -0.01 -0.10 0.01 0.11 -0.09 -0.07 0.02 -0.11 -0.05 0.08 -0.09 -0.00 0.02 -0.12 -0.06 -0.07 -0.01 0.01 -0.02 -0.07 -0.10 -0.21 0.04 -0.03 -0.16 0.01 -0.08 -0.26 0.02 0.08 0.01 -0.02 0.01 -0.00 -0.01 0.07 -0.03 -0.01 0.09 -0.04 -0.03 0.06 -0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.01 -0.04 0.00 -0.03 -0.08 0.04 0.11 0.01 0.02 -0.05 -0.06 0.08 0.09 -0.04 -0.06 -0.05 -0.10 -0.11 0.00 -0.18 -0.07 -0.03 0.01 0.06 0.05 -0.09 -0.14 -0.28 0.10 -0.01 -0.20 0.05 -0.12 -0.37 0.03 0.05 0.09 -0.06 0.00 0.19 0.13 0.05 0.06 -0.02 -0.06 0.00 0.02 -0.12 -0.00 0.02 -0.04 -0.16 -0.09 -0.05 0.04 0.00 -0.02 -0.10 -0.03 -0.01 0.00 0.01 -0.09 -0.03 -0.00 0.04 -0.16 0.02 -0.06 -0.14 -0.04 -0.02 0.06 0.00 -0.09 -0.01 -0.03 0.01 0.11 -0.03 -0.03 0.03 0.01 -0.01 0.04 -0.06 -0.04 0.03 -0.01 -0.03 -0.06 0.07 0.03 0.14 0.03 -0.01 -0.06 0.11 0.05 0.15 0.09 0.03 0.05 -0.00 0.02 -0.13 -0.03 0.03 -0.13 -0.00 0.05 -0.12 -0.05 0.08 -0.12 -0.02 0.09 -0.11 -0.05 0.11 -0.10 -0.05 0.04 0.02 0.03 -0.15 -0.02 -0.01 0.10 -0.18 -0.01 0.07 -0.13 0.01 0.01 -0.22 0.02 -0.11 -0.10 0.01 0.00 -0.16 0.04 -0.09 -0.21 -0.07 -0.05 0.07 -0.04 -0.02 0.04 -0.05 -0.06 -0.14 0.08 0.04 0.22 0.15 0.08 0.24 -0.03 0.01 -0.14 0.02 0.03 -0.12 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Gaussian 16 22-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] 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 0 0 416.1447031999997 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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 Cyfluthrin_beta CONF25 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 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3102.3281960719 47 47 47 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 -0.0595549061 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931657 0.000000 7.884187 9.242190 0.000000 4.895285 6.619479 6.291582 0.000000 6.319835 7.232093 6.318767 2.254520 0.000000 5.361947 6.982837 2.694178 5.128202 5.859827 0.000000 6.530896 9.035836 7.041380 3.318636 5.161829 6.072262 0.000000 4.544600 5.253839 8.815413 3.089814 3.647201 7.263928 5.772087 0.000000 3.181250 4.109571 7.835518 2.857959 3.739135 6.025121 5.624759 1.513695 0.000000 4.574815 5.239624 7.493857 2.368601 2.379773 6.172809 5.579810 1.532866 1.535049 0.000000 5.155025 6.408162 9.280658 3.069948 4.123828 7.769491 4.952030 1.516769 2.591931 2.648626 0.000000 5.397519 5.366779 10.045498 4.541404 4.624386 8.524531 7.234010 1.517701 2.627239 2.580966 2.530938 0.000000 2.730764 2.703765 8.228114 4.181076 4.777065 6.246448 6.921752 2.618986 1.470669 2.591990 3.872215 3.072161 0.000000 5.246529 6.365628 6.547119 1.358359 1.213790 5.583008 4.610785 2.660597 2.631465 1.474701 3.139542 3.870760 3.820566 0.000000 1.747770 1.752676 8.276633 4.939227 5.810609 6.014370 7.313064 3.790326 2.491836 3.784535 4.835712 4.278538 1.331874 4.826503 0.000000 5.952844 7.860086 5.628846 1.444693 2.665342 4.941984 2.619961 4.490002 4.281742 3.700581 4.267875 5.911069 5.546694 2.383327 6.202546 0.000000 6.044480 7.884283 4.110523 2.451188 3.131788 3.685782 3.473957 5.439337 4.883622 4.364236 5.512684 6.832978 5.888655 3.092119 6.365476 1.518497 0.000000 6.133704 8.425820 6.336076 2.312254 4.041151 5.453484 1.151804 5.067440 4.893703 4.653980 4.461237 6.541198 6.205046 3.557539 6.708356 1.468438 2.473859 0.000000 5.091540 7.003151 3.626633 2.881716 3.855083 2.426788 4.003859 5.535942 4.622871 4.473435 5.793014 6.930643 5.371932 3.542426 5.585018 2.515196 1.394061 3.176502 0.000000 7.349733 9.024164 3.628551 3.638024 3.627971 4.167013 4.342624 6.557524 6.102360 5.371879 6.649975 7.868142 7.064830 4.005281 7.586666 2.523764 1.394109 3.429203 2.421562 0.000000 5.715771 7.410341 2.363871 4.216141 4.809078 1.373470 5.188420 6.706510 5.668238 5.533352 7.106067 8.024415 6.169251 4.679307 6.220517 3.795681 2.409316 4.446858 1.389907 2.795345 0.000000 7.806265 9.361810 2.364326 4.774412 4.646647 3.658953 5.445219 7.587091 6.943602 6.299791 7.831196 8.864400 7.706486 5.054420 8.082292 3.804124 2.411632 4.625957 2.796384 1.392705 2.428811 0.000000 7.077621 8.613428 1.354393 4.981910 5.129400 2.375823 5.784246 7.629549 6.736813 6.346453 8.005945 8.912245 7.294558 5.311125 7.461989 4.274602 2.756200 5.018506 2.396722 2.391237 1.394494 1.383302 0.000000 4.414191 5.713595 3.804147 5.194332 5.892028 1.391912 6.655430 6.767485 5.391956 5.734475 7.472157 7.895170 5.319739 5.476354 4.934316 5.389529 4.353832 5.990482 3.024047 5.049573 2.394827 4.709879 3.504463 0.000000 4.295398 5.589314 4.812403 6.216172 7.132813 2.358268 7.413045 7.515449 6.052061 6.670006 8.201433 8.589895 5.772899 6.587666 5.073912 6.495857 5.559334 6.900657 4.176710 6.324050 3.596496 5.964269 4.696408 1.392707 0.000000 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4.458971 7.432804 2.460247 3.960578 5.483007 4.783634 2.189739 1.082105 2.206772 2.683193 3.513800 2.168510 2.769524 2.711983 3.785480 4.385254 4.159324 4.028591 5.709401 5.147534 6.559183 6.302640 4.969093 5.569806 4.450783 5.693969 4.602297 5.247759 0.000000 5.110941 5.198623 7.690754 3.281067 2.562692 6.532613 6.568263 2.215685 2.243012 1.083003 3.521112 2.669377 2.764706 2.120300 4.014408 4.480853 4.954809 5.584780 5.047146 5.795355 5.933339 6.602603 6.641594 5.998192 6.965251 4.886777 6.989133 4.930816 6.065788 3.105331 0.000000 5.202405 6.427920 10.154496 4.022591 5.204542 8.464104 5.510961 2.142686 3.096496 3.529860 1.094390 2.735695 4.141970 4.185666 4.951900 5.204920 6.438895 5.200626 6.607216 7.632229 7.911451 8.795598 8.896038 8.087959 8.673493 7.537748 8.741879 7.614056 8.236249 3.141403 4.338331 0.000000 4.906660 6.614174 8.597696 2.401667 3.970309 7.082193 3.889576 2.183484 2.722752 2.856747 1.089113 3.488585 4.124942 2.926680 4.924551 3.467844 4.747660 3.456579 5.032408 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8.256961 7.184869 3.862056 3.400383 3.403928 2.153957 2.152502 1.082882 5.722923 6.421413 8.534174 8.115066 9.143188 7.131716 7.850409 8.646457 4.900117 8.914948 5.743214 9.339122 9.114098 4.307912 4.299163 2.485020 2.482826 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5565,-1.1041,1.7354;-4.431,-1.9221,-.365;4.7914,-2.1642,-.919;.5799,2.3565,.2687;.8982,2.7079,-1.9354;2.4868,-2.4002,.4565;2.2738,3.0982,3.0245;-2.39,2.9191,-.3717;-2.1082,1.4574,-.0971;-1.2963,2.1988,-1.1684;-2.0255,3.9196,.7084;-3.6198,3.3225,-1.1643;-3.0223,.3813,-.5082;.1486,2.4511,-1.0159;-3.2824,-.7213,.1922;1.9993,2.5176,.4844;2.7666,1.2593,.1186;2.1342,2.8442,1.9097;2.2469,.0146,.4707;3.9749,1.3541,-.5704;2.9231,-1.1449,.1099;4.6714,.1971,-.9107;4.1337,-1.0319,-.5729;1.1924,-2.7999,.1368;.6652,-3.825,.9184;.4768,-2.2672,-.9339;-.5975,-4.3289,.6172;-.7913,-2.776,-1.2155;-1.3305,-3.8076,-.4492;-1.5621,1.2791,.8199;-1.549,1.9954,-2.2016;-2.8891,4.0743,1.3626;-1.1897,3.5904,1.3243;-1.7662,4.8848,.2612;-3.8339,2.6481,-1.9948;-4.4963,3.3462,-.5088;-3.4805,4.3261,-1.5773;-3.5419,.486,-1.4538;2.3706,3.367,-.0941;1.3084,-.0678,1.0052;4.3697,2.3233,-.851;5.6101,.2358,-1.4497;1.2491,-4.2155,1.7437;.8979,-1.4745,-1.5396;-1.0109,-5.1266,1.2244;-1.355,-2.3607,-2.0432;-2.3171,-4.1939,-.6728; 0.1660332 0.1305625 0.0860602 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= 762 RedAO= T EigKep= 1.26D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.59D-07 NBFU= 760 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= 776 776 776 776 776 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23526664857 -2150.23526664877 -0.000000000201 -2150.23526665 2 2.143025702068e+03 -1.125968300737e+04 3.864151829050e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.64591 1.65209 1.66569 1.66798 1.67210 1.67904 1.68761 1.69586 1.70590 1.70881 1.71531 1.72022 1.73078 1.73576 1.73630 1.74448 1.75552 1.75751 1.76799 1.77683 1.78976 1.79949 1.80120 1.81084 1.81815 1.82738 1.83029 1.83564 1.84725 1.85137 1.85851 1.86779 1.87925 1.89481 1.90157 1.90852 1.92023 1.92788 1.93070 1.93627 1.93794 1.94176 1.95984 1.96472 1.97256 1.98024 1.98750 1.99100 2.00034 2.00491 2.01269 2.01881 2.02492 2.03488 2.04197 2.04462 2.05587 2.06094 2.06775 2.07829 2.08060 2.09184 2.09643 2.10449 2.11014 2.11459 2.13606 2.13870 2.15372 2.16751 2.18155 2.19756 2.20646 2.21935 2.22852 2.23081 2.23787 2.25097 2.27128 2.28664 2.30333 2.31949 2.32365 2.32841 2.33952 2.34396 2.35072 2.35810 2.37647 2.39179 2.40638 2.41582 2.42921 2.44928 2.45306 2.45688 2.47707 2.48259 2.48859 2.50319 2.51383 2.52892 2.53077 2.54590 2.56337 2.56580 2.57560 2.58468 2.60789 2.61838 2.62669 2.63512 2.64063 2.65263 2.65838 2.66018 2.67819 2.69161 2.69499 2.70582 2.72473 2.72645 2.73001 2.74119 2.75041 2.75413 2.75876 2.76587 2.77559 2.77928 2.78348 2.79153 2.79874 2.80399 2.81378 2.82193 2.82761 2.83135 2.84112 2.84532 2.84859 2.85845 2.86802 2.86920 2.88838 2.89840 2.90676 2.90794 2.91980 2.92903 2.93930 2.94369 2.95148 2.96723 2.98007 2.98561 2.99745 3.00160 3.01795 3.03726 3.05073 3.06104 3.07319 3.08441 3.09868 3.10440 3.10757 3.11491 3.12346 3.14961 3.15416 3.15792 3.17572 3.18056 3.19318 3.20468 3.21377 3.22275 3.24315 3.26740 3.27535 3.31841 3.34436 3.36032 3.36746 3.39005 3.39448 3.40458 3.42253 3.45454 3.46336 3.52577 3.55644 3.56321 3.57953 3.59587 3.63943 3.64628 3.65963 3.69337 3.70289 3.72210 3.77938 3.78282 3.78993 3.80880 3.83062 3.84099 3.85552 3.88807 3.90556 3.96782 3.97092 3.97976 3.99968 4.01463 4.03831 4.07259 4.08820 4.10564 4.13003 4.16196 4.16609 4.18160 4.18272 4.22989 4.25663 4.31229 4.32882 4.53799 4.56018 4.62936 4.84489 4.85375 4.87222 5.11939 5.13834 5.15712 5.24707 5.42090 5.43629 5.65348 5.88057 5.89305 6.34168 6.46246 6.74972 9.79410 9.83502 23.53109 23.55542 23.62262 23.77334 23.79768 23.87017 23.88705 23.91732 23.95441 23.95835 23.96698 23.98351 23.99461 24.01145 24.04053 24.07863 24.08583 24.10052 24.16949 24.18553 24.19795 24.35444 25.94452 25.98657 26.10305 26.15163 26.61340 26.69219 35.87760 49.92703 49.98694 50.02364 66.80815 215.79152 215.83899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.106358 0.153257 -0.183490 0.141874 -0.250517 -0.026558 -0.315963 0.524742 0.426272 -0.219129 -0.532492 -0.500803 -1.698598 -0.455464 0.542843 0.523974 0.869971 -0.476055 0.409007 -0.430620 -0.807485 0.009000 -0.131969 -0.573002 -0.381012 0.192737 -0.060620 0.229001 -0.278195 0.198016 0.203757 0.164656 0.159032 0.164864 0.151411 0.171352 0.169878 0.196498 0.243040 0.196930 0.166844 0.180001 0.160438 0.179685 0.162537 0.158039 0.165956 -0.00000 -3.5035 3.1987 -3.6553 5.9890 -178.5769 -184.2624 -200.0004 0.2870 -1.3329 -12.7980 9.0363 3.3508 -12.3872 0.2870 -1.3329 -12.7980 31.4196 2.1781 -51.8732 -67.5833 84.2073 -66.8562 -50.0258 -73.9209 -3.9455 -32.5178 -8189.5745 -6652.0021 -1738.8164 153.7384 -148.2940 19.5100 -273.9492 -136.9444 -183.6597 -2512.9231 -1701.7840 -1584.6437 -127.7426 -57.1116 -168.7812 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 ALCAMI 2024-09-22T00:00:00.000 0 Wavefunction Cyfluthrin_beta CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2352666 RMSD=4.084e-10 Dipole=-1.1336672,1.5005549,-1.4195006 Quadrupole=6.5879894,2.6414721,-9.2294616,-0.6638421,-2.9264188,-9.1024971 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.7738368724 -0.6041905866 1.7438373003 0 -4.7906646461 -1.0475803077 -0.3371297716 0 4.2168978937 -3.0092023853 -0.9958618956 0 0.9391565823 2.2146289908 0.2499310634 0 1.2940798148 2.5099037386 -1.9568089301 0 1.923699737 -2.8157871268 0.4050055512 0 2.7712700056 2.6139370753 2.9880430778 0 -1.8795736662 3.3259801299 -0.3555531048 0 -1.8734576688 1.8362036641 -0.0875944729 0 -0.9486228825 2.4172385127 -1.1662295409 0 -1.3226697409 4.2358187047 0.7227046835 0 -3.0205166034 3.9559241029 -1.1332649782 0 -2.9772578124 0.9519837952 -0.4908914565 0 0.5195396216 2.3938691733 -1.0294963703 0 -3.4316566067 -0.0854477272 0.2099272546 0 2.3658219384 2.1061754509 0.4499361574 0 2.880111243 0.7281790366 0.0724904749 0 2.5747188687 2.3955173184 1.8743497879 0 2.140316935 -0.3987906691 0.4275247797 0 4.0773371163 0.5981425257 -0.6298492783 0 2.5836017977 -1.6627676143 0.0564424612 0 4.5412503191 -0.6672790418 -0.9807344994 0 3.7866269814 -1.7753365145 -0.6397425228 0 0.574008035 -2.9646559908 0.0990826625 0 -0.1273598538 -3.8764354718 0.8841780681 0 -0.0405358953 -2.3027196801 -0.9622983226 0 -1.4652407577 -4.1337315235 0.5960962872 0 -1.3843915118 -2.563955281 -1.2306837992 0 -2.0990509161 -3.4797582219 -0.4607157033 0 -1.360675259 1.5547622437 0.8227877405 0 -1.2459520772 2.2692544978 -2.197050501 0 -2.1350781955 4.5464986311 1.3869035904 0 -0.5567819823 3.7532500017 1.3282717975 0 -0.8920382694 5.1373268375 0.2748249418 0 -3.3658725294 3.3372129557 -1.9628928659 0 -3.8699758796 4.1404124379 -0.4678815235 0 -2.7001979555 4.9174968298 -1.5455304505 0 -3.478083034 1.1562604073 -1.4302830822 0 2.883415504 2.8735994223 -0.1307670898 0 1.2087022601 -0.3064566098 0.9724771973 0 4.6435491398 1.4775700749 -0.9126284004 0 5.4647390268 -0.8025187876 -1.5302209802 0 0.3818410612 -4.3729721254 1.7019190908 0 0.5149691661 -1.6001948791 -1.5708507581 0 -2.0142154417 -4.8426347633 1.2060104697 0 -1.869198269 -2.0468004448 -2.0509772634 0 -3.1428761799 -3.6735325557 -0.6740562133 Gaussian 16 22-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] 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 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7738,-.6042,1.7438;-4.7907,-1.0476,-.3371;4.2169,-3.0092,-.9959;.9392,2.2146,.2499;1.2941,2.5099,-1.9568;1.9237,-2.8158,.405;2.7713,2.6139,2.988;-1.8796,3.326,-.3556;-1.8735,1.8362,-.0876;-.9486,2.4172,-1.1662;-1.3227,4.2358,.7227;-3.0205,3.9559,-1.1333;-2.9773,.952,-.4909;.5195,2.3939,-1.0295;-3.4317,-.0854,.2099;2.3658,2.1062,.4499;2.8801,.7282,.0725;2.5747,2.3955,1.8743;2.1403,-.3988,.4275;4.0773,.5981,-.6298;2.5836,-1.6628,.0564;4.5412,-.6673,-.9807;3.7866,-1.7753,-.6397;.574,-2.9647,.0991;-.1274,-3.8764,.8842;-.0405,-2.3027,-.9623;-1.4652,-4.1337,.5961;-1.3844,-2.564,-1.2307;-2.0991,-3.4798,-.4607;-1.3607,1.5548,.8228;-1.246,2.2693,-2.1971;-2.1351,4.5465,1.3869;-.5568,3.7532,1.3283;-.892,5.1373,.2748;-3.3659,3.3372,-1.9629;-3.87,4.1404,-.4679;-2.7002,4.9175,-1.5455;-3.4781,1.1563,-1.4303;2.8834,2.8736,-.1308;1.2087,-.3065,.9725;4.6435,1.4776,-.9126;5.4647,-.8025,-1.5302;.3818,-4.373,1.7019;.515,-1.6002,-1.5709;-2.0142,-4.8426,1.206;-1.8692,-2.0468,-2.051;-3.1429,-3.6735,-.6741; 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 Cyfluthrin_beta CONF25 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 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3102.3281960719 47 47 47 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 -0.0595549061 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931657 0.000000 7.884187 9.242190 0.000000 4.895285 6.619479 6.291582 0.000000 6.319835 7.232093 6.318767 2.254520 0.000000 5.361947 6.982837 2.694178 5.128202 5.859827 0.000000 6.530896 9.035836 7.041380 3.318636 5.161829 6.072262 0.000000 4.544600 5.253839 8.815413 3.089814 3.647201 7.263928 5.772087 0.000000 3.181250 4.109571 7.835518 2.857959 3.739135 6.025121 5.624759 1.513695 0.000000 4.574815 5.239624 7.493857 2.368601 2.379773 6.172809 5.579810 1.532866 1.535049 0.000000 5.155025 6.408162 9.280658 3.069948 4.123828 7.769491 4.952030 1.516769 2.591931 2.648626 0.000000 5.397519 5.366779 10.045498 4.541404 4.624386 8.524531 7.234010 1.517701 2.627239 2.580966 2.530938 0.000000 2.730764 2.703765 8.228114 4.181076 4.777065 6.246448 6.921752 2.618986 1.470669 2.591990 3.872215 3.072161 0.000000 5.246529 6.365628 6.547119 1.358359 1.213790 5.583008 4.610785 2.660597 2.631465 1.474701 3.139542 3.870760 3.820566 0.000000 1.747770 1.752676 8.276633 4.939227 5.810609 6.014370 7.313064 3.790326 2.491836 3.784535 4.835712 4.278538 1.331874 4.826503 0.000000 5.952844 7.860086 5.628846 1.444693 2.665342 4.941984 2.619961 4.490002 4.281742 3.700581 4.267875 5.911069 5.546694 2.383327 6.202546 0.000000 6.044480 7.884283 4.110523 2.451188 3.131788 3.685782 3.473957 5.439337 4.883622 4.364236 5.512684 6.832978 5.888655 3.092119 6.365476 1.518497 0.000000 6.133704 8.425820 6.336076 2.312254 4.041151 5.453484 1.151804 5.067440 4.893703 4.653980 4.461237 6.541198 6.205046 3.557539 6.708356 1.468438 2.473859 0.000000 5.091540 7.003151 3.626633 2.881716 3.855083 2.426788 4.003859 5.535942 4.622871 4.473435 5.793014 6.930643 5.371932 3.542426 5.585018 2.515196 1.394061 3.176502 0.000000 7.349733 9.024164 3.628551 3.638024 3.627971 4.167013 4.342624 6.557524 6.102360 5.371879 6.649975 7.868142 7.064830 4.005281 7.586666 2.523764 1.394109 3.429203 2.421562 0.000000 5.715771 7.410341 2.363871 4.216141 4.809078 1.373470 5.188420 6.706510 5.668238 5.533352 7.106067 8.024415 6.169251 4.679307 6.220517 3.795681 2.409316 4.446858 1.389907 2.795345 0.000000 7.806265 9.361810 2.364326 4.774412 4.646647 3.658953 5.445219 7.587091 6.943602 6.299791 7.831196 8.864400 7.706486 5.054420 8.082292 3.804124 2.411632 4.625957 2.796384 1.392705 2.428811 0.000000 7.077621 8.613428 1.354393 4.981910 5.129400 2.375823 5.784246 7.629549 6.736813 6.346453 8.005945 8.912245 7.294558 5.311125 7.461989 4.274602 2.756200 5.018506 2.396722 2.391237 1.394494 1.383302 0.000000 4.414191 5.713595 3.804147 5.194332 5.892028 1.391912 6.655430 6.767485 5.391956 5.734475 7.472157 7.895170 5.319739 5.476354 4.934316 5.389529 4.353832 5.990482 3.024047 5.049573 2.394827 4.709879 3.504463 0.000000 4.295398 5.589314 4.812403 6.216172 7.132813 2.358268 7.413045 7.515449 6.052061 6.670006 8.201433 8.589895 5.772899 6.587666 5.073912 6.495857 5.559334 6.900657 4.176710 6.324050 3.596496 5.964269 4.696408 1.392707 0.000000 4.204653 4.952770 4.315783 4.778675 5.092307 2.447648 6.905430 5.952517 4.610357 4.810844 6.872815 6.933984 4.409042 4.730343 4.217832 5.217597 4.334434 6.079438 3.211335 5.048010 2.886775 4.864953 3.876771 1.393683 2.427673 0.000000 3.935402 4.631812 6.007129 6.797252 7.633418 3.641210 8.318682 7.531574 6.022807 6.803521 8.371722 8.417369 5.415925 7.013663 4.517136 7.323581 6.541745 7.783720 5.194059 7.390111 4.773889 7.112006 5.888246 2.402560 1.392522 2.794813 0.000000 3.823482 3.834127 5.623862 5.515974 5.783209 3.698968 7.866241 5.975148 4.572443 5.000634 7.075059 6.722739 3.930184 5.314645 3.522734 6.220828 5.542779 7.064854 4.456586 6.339585 4.267763 6.226804 5.264082 2.400868 2.788436 1.395071 2.409950 0.000000 3.685686 3.629814 6.356022 6.493209 7.044692 4.168076 8.529190 6.810088 5.333813 6.049447 7.844321 7.522685 4.518019 6.456007 3.707687 7.208816 6.540879 7.862284 5.315409 7.403084 5.049371 7.230080 6.130115 2.779199 2.419433 2.423735 1.395080 1.393658 0.000000 2.739787 4.458971 7.432804 2.460247 3.960578 5.483007 4.783634 2.189739 1.082105 2.206772 2.683193 3.513800 2.168510 2.769524 2.711983 3.785480 4.385254 4.159324 4.028591 5.709401 5.147534 6.559183 6.302640 4.969093 5.569806 4.450783 5.693969 4.602297 5.247759 0.000000 5.110941 5.198623 7.690754 3.281067 2.562692 6.532613 6.568263 2.215685 2.243012 1.083003 3.521112 2.669377 2.764706 2.120300 4.014408 4.480853 4.954809 5.584780 5.047146 5.795355 5.933339 6.602603 6.641594 5.998192 6.965251 4.886777 6.989133 4.930816 6.065788 3.105331 0.000000 5.202405 6.427920 10.154496 4.022591 5.204542 8.464104 5.510961 2.142686 3.096496 3.529860 1.094390 2.735695 4.141970 4.185666 4.951900 5.204920 6.438895 5.200626 6.607216 7.632229 7.911451 8.795598 8.896038 8.087959 8.673493 7.537748 8.741879 7.614056 8.236249 3.141403 4.338331 0.000000 4.906660 6.614174 8.597696 2.401667 3.970309 7.082193 3.889576 2.183484 2.722752 2.856747 1.089113 3.488585 4.124942 2.926680 4.924551 3.467844 4.747660 3.456579 5.032408 5.938350 6.388490 7.131796 7.300928 6.922417 7.654654 6.495228 7.972820 6.865878 7.608908 2.394808 3.886527 1.767399 0.000000 6.218053 7.336679 9.699578 3.449066 4.081991 8.437852 5.210458 2.157216 3.462939 3.078753 1.094877 2.812268 4.738308 3.349682 5.807861 4.453335 5.806086 4.700469 6.314039 6.790974 7.639964 8.049255 8.397098 8.235430 9.066640 7.590113 9.294315 7.862488 8.732242 3.654402 3.802797 1.769448 1.771388 0.000000 5.442887 4.888717 9.935318 4.968909 4.732825 8.452569 7.918296 2.189235 2.827910 2.706311 3.492077 1.091035 2.829687 4.105795 4.054637 6.339520 7.068391 7.134553 7.070357 8.042443 8.029556 8.917577 8.890846 7.712843 8.404195 6.623284 8.122551 6.267869 7.094538 3.867553 2.385252 3.768072 4.346935 3.790468 0.000000 5.348316 5.270677 10.807094 5.229881 5.616310 9.094906 7.640660 2.153513 3.072472 3.462849 2.813426 1.094693 3.311126 4.757486 4.302260 6.623117 7.582810 7.075648 7.584836 8.702511 8.694854 9.701837 9.677251 8.399550 8.950145 7.511525 8.681950 7.190865 7.823249 3.827271 3.657425 2.571965 3.788577 3.227005 1.770398 0.000000 6.427627 6.435249 10.534748 4.875867 4.681870 9.218932 7.469715 2.149976 3.507627 3.076228 2.739920 1.094161 4.112702 4.123312 5.352207 6.127803 7.162976 6.773530 7.455632 8.088898 8.589804 9.162275 9.364474 8.692152 9.479252 7.716572 9.382772 7.602802 8.488350 4.325649 3.090711 3.009347 3.769409 2.575162 1.764826 1.770189 0.000000 3.697322 2.788327 8.760852 4.843064 4.988298 6.951597 7.791074 2.901372 2.199990 2.838654 4.331840 2.852315 1.083979 4.203962 2.057738 6.211987 6.547382 7.006623 6.118501 7.618173 6.848452 8.236328 7.873705 5.978324 6.473956 4.899008 6.011802 4.273569 4.932997 3.117459 2.609425 4.608028 4.784138 5.044196 2.247848 3.159899 3.842563 0.000000 6.900266 8.620310 6.093761 2.087897 2.447997 5.794586 3.131609 4.789702 4.868870 3.995618 4.502800 6.085462 6.178170 2.574056 6.982275 1.092730 2.155030 2.084310 3.401826 2.617678 4.550117 4.001085 4.763135 6.282628 7.460419 6.002934 8.278999 6.999357 8.080779 4.545427 4.656870 5.503380 3.838950 4.420749 6.528800 6.879444 6.111940 6.716149 0.000000 4.067464 6.185203 4.497603 2.636399 4.064467 2.670203 3.877218 4.949314 3.900571 4.080029 5.206006 6.363044 4.609488 3.431414 4.707787 2.726310 2.161956 3.159120 1.083238 3.408052 2.137533 3.879575 3.376767 2.869090 3.812821 3.047789 4.683980 4.083424 4.802616 3.176200 4.765031 5.907943 4.441255 5.876615 6.543658 6.902337 6.993537 5.466146 3.759597 0.000000 8.149120 9.783250 4.507781 3.951876 3.657181 5.250396 4.473477 6.802800 6.578805 5.676238 6.773331 8.057842 7.650543 4.226194 8.301331 2.727594 2.154474 3.590255 3.403368 1.083491 3.878686 2.148367 3.374935 6.108854 7.392933 6.019444 8.430912 7.264376 8.381049 6.250467 6.079698 7.788194 6.102770 6.741409 8.289280 8.931329 8.134143 8.144453 2.378713 4.305177 0.000000 8.867521 10.327479 2.590772 5.723025 5.343081 4.509691 6.272293 8.506661 7.930521 7.185439 8.748110 9.736525 8.684803 5.909536 9.093303 4.688796 3.404706 5.492791 3.879117 2.167350 3.399777 1.083077 2.134335 5.590055 6.822746 5.734212 7.977645 7.078345 8.094589 7.594716 7.410386 9.740576 8.073706 8.885301 9.762391 10.615933 9.969203 9.155374 4.704843 4.962200 2.500916 0.000000 4.915666 6.478485 4.883191 6.768704 7.848086 2.546397 7.495358 8.283783 6.844165 7.490218 8.830374 9.433176 6.666867 7.298612 5.928884 6.890791 5.909157 7.116944 4.528845 6.618596 3.860123 6.182999 4.880948 2.142281 1.083759 3.400353 2.166054 3.871986 3.410227 6.240775 7.872157 9.273137 8.188780 9.700781 9.323259 9.760312 10.312987 7.435194 7.882221 4.213352 7.695899 7.002194 0.000000 4.774456 5.475144 4.002523 4.248301 4.201058 2.714073 6.605552 5.610524 4.439985 4.294833 6.534246 6.600121 4.458203 4.030587 4.587100 4.609384 3.703484 5.663717 2.842293 4.290529 2.632725 4.174866 3.406080 2.157294 3.408962 1.082803 3.877589 2.156877 3.405622 4.381929 4.297163 7.317985 6.181661 7.126036 6.292267 7.307452 7.267616 4.854098 5.262909 2.936587 5.191442 5.013797 4.291508 0.000000 4.339434 4.948979 6.858315 7.709829 8.660720 4.500766 9.037531 8.317625 6.804418 7.711600 9.117573 9.159666 6.114289 7.986513 5.062820 8.248778 7.501551 8.596269 6.133020 8.371347 5.707275 8.074006 6.816516 3.383932 2.144141 3.879194 1.084395 3.395075 2.154671 6.442101 7.921491 9.391654 8.719421 10.085932 8.875744 9.324210 10.163745 6.714141 9.236560 5.569439 9.421223 8.929964 2.491505 4.961970 0.000000 4.159340 3.531385 6.251404 5.598287 5.547860 4.583587 8.285418 5.633945 4.351162 4.643047 6.889362 6.180650 3.557298 5.144807 3.376369 6.437171 5.896233 7.408831 4.993508 6.661577 4.941268 6.643971 5.835549 3.381490 3.872558 2.143530 3.394917 1.084144 2.152936 4.635555 4.363268 7.440518 6.839762 7.614190 5.588863 6.692601 7.031890 3.637770 7.105271 4.652262 7.492190 7.456947 4.956055 2.472697 4.294844 0.000000 3.924699 3.118389 7.396700 7.224070 7.717961 5.250742 9.376586 7.119730 5.684413 6.492648 8.235407 7.644243 4.632103 7.095984 3.706639 8.063135 7.497251 8.718866 6.312650 8.389317 6.113048 8.256961 7.184869 3.862056 3.400383 3.403928 2.153957 2.152502 1.082882 5.722923 6.421413 8.534174 8.115066 9.143188 7.131716 7.850409 8.646457 4.900117 8.914948 5.743214 9.339122 9.114098 4.307912 4.299163 2.485020 2.482826 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5565,-1.1041,1.7354;-4.431,-1.9221,-.365;4.7914,-2.1642,-.919;.5799,2.3565,.2687;.8982,2.7079,-1.9354;2.4868,-2.4002,.4565;2.2738,3.0982,3.0245;-2.39,2.9191,-.3717;-2.1082,1.4574,-.0971;-1.2963,2.1988,-1.1684;-2.0255,3.9196,.7084;-3.6198,3.3225,-1.1643;-3.0223,.3813,-.5082;.1486,2.4511,-1.0159;-3.2824,-.7213,.1922;1.9993,2.5176,.4844;2.7666,1.2593,.1186;2.1342,2.8442,1.9097;2.2469,.0146,.4707;3.9749,1.3541,-.5704;2.9231,-1.1449,.1099;4.6714,.1971,-.9107;4.1337,-1.0319,-.5729;1.1924,-2.7999,.1368;.6652,-3.825,.9184;.4768,-2.2672,-.9339;-.5975,-4.3289,.6172;-.7913,-2.776,-1.2155;-1.3305,-3.8076,-.4492;-1.5621,1.2791,.8199;-1.549,1.9954,-2.2016;-2.8891,4.0743,1.3626;-1.1897,3.5904,1.3243;-1.7662,4.8848,.2612;-3.8339,2.6481,-1.9948;-4.4963,3.3462,-.5088;-3.4805,4.3261,-1.5773;-3.5419,.486,-1.4538;2.3706,3.367,-.0941;1.3084,-.0678,1.0052;4.3697,2.3233,-.851;5.6101,.2358,-1.4497;1.2491,-4.2155,1.7437;.8979,-1.4745,-1.5396;-1.0109,-5.1266,1.2244;-1.355,-2.3607,-2.0432;-2.3171,-4.1939,-.6728; 0.1660332 0.1305625 0.0860602 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= 762 RedAO= T EigKep= 1.26D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 9.59D-07 NBFU= 760 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= 776 776 776 776 776 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23526664857 -2150.23526664877 -0.000000000195 -2150.23526665 2 2.143025702068e+03 -1.125968300737e+04 3.864151829050e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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 4.5087 274.99 0.0167 0.000 112 113 0.67939 112 115 -0.10129 -2150.06957653 2 Singlet-A 4.8358 256.39 0.0749 0.000 112 114 0.49961 112 115 0.46814 3 Singlet-A 4.8921 253.44 0.0460 0.000 112 114 -0.46548 112 115 0.48805 4 Singlet-A 4.9482 250.56 0.0245 0.000 111 113 0.62184 111 114 -0.24030 111 116 0.12414 112 114 -0.12547 5 Singlet-A 5.0629 244.89 0.1442 0.000 111 113 0.29002 111 114 0.55148 111 115 -0.13163 111 118 -0.12793 112 116 0.14204 6 Singlet-A 5.0704 244.53 0.0174 0.000 109 113 0.14127 109 115 -0.10283 110 115 -0.10199 110 118 0.11105 110 119 -0.16247 111 114 -0.15825 112 116 0.50278 112 117 0.24752 112 118 -0.10725 7 Singlet-A 5.1832 239.21 0.0102 0.000 109 113 -0.15568 111 116 0.44672 111 117 -0.37913 112 117 0.24276 8 Singlet-A 5.2193 237.55 0.0658 0.000 108 113 -0.20645 108 115 -0.18680 109 113 0.49231 109 115 -0.16656 110 115 0.13975 111 114 0.10326 111 116 0.12999 111 117 -0.14955 112 113 0.11865 112 116 -0.13315 9 Singlet-A 5.2985 234.00 0.0023 0.000 111 114 0.13011 111 115 0.63742 112 116 0.20690 112 117 -0.13885 10 Singlet-A 5.3361 232.35 0.0014 0.000 111 115 0.20157 111 116 -0.18799 111 117 0.12378 112 116 -0.31969 112 117 0.52541 PT73085.400S 2024-09-22T17:55:49.000 -101.57183 -101.57127 -24.70523 -19.19402 -19.17892 -19.13284 -14.33715 -10.32609 -10.29476 -10.28883 -10.27471 -10.25780 -10.24560 -10.23620 -10.21198 -10.21084 -10.20335 -10.20263 -10.20225 -10.19711 -10.19571 -10.19508 -10.17989 -10.17919 -10.17908 -10.17699 -10.17182 -10.16397 -10.16125 -9.48645 -9.48580 -7.25126 -7.25067 -7.24107 -7.24085 -7.24040 -7.24023 -1.24349 -1.13518 -1.09675 -1.04647 -0.93745 -0.92396 -0.89820 -0.88984 -0.86280 -0.84319 -0.82162 -0.78301 -0.77517 -0.76029 -0.75584 -0.74274 -0.73265 -0.69606 -0.67414 -0.66057 -0.64131 -0.61886 -0.60652 -0.60372 -0.58608 -0.56779 -0.56490 -0.55416 -0.54576 -0.52618 -0.51236 -0.50921 -0.50014 -0.49349 -0.49188 -0.48813 -0.47595 -0.47109 -0.46422 -0.45703 -0.44797 -0.44214 -0.44047 -0.43390 -0.43080 -0.42501 -0.41858 -0.41211 -0.41104 -0.40463 -0.40296 -0.39799 -0.39013 -0.38731 -0.38215 -0.37767 -0.37570 -0.36908 -0.36743 -0.36189 -0.35262 -0.35091 -0.34575 -0.34321 -0.33772 -0.33501 -0.33252 -0.32201 -0.30979 -0.29271 -0.27660 -0.26487 -0.26360 -0.24619 -0.23596 -0.04501 -0.03664 -0.03374 -0.02148 -0.01735 -0.01222 -0.00654 -0.00301 0.00227 0.00860 0.01176 0.01489 0.01638 0.01872 0.02515 0.02971 0.03081 0.03421 0.04000 0.04127 0.04718 0.04855 0.05278 0.05523 0.05965 0.06421 0.06505 0.06839 0.07107 0.07651 0.07833 0.08363 0.08434 0.08856 0.09296 0.09456 0.09532 0.09753 0.09923 0.10476 0.10546 0.10960 0.11274 0.11508 0.11764 0.11884 0.12290 0.12565 0.12655 0.12984 0.13319 0.13490 0.13752 0.14016 0.14247 0.14387 0.14773 0.14994 0.15243 0.15477 0.15575 0.15711 0.15935 0.16434 0.16668 0.16862 0.17222 0.17514 0.17601 0.18054 0.18217 0.18527 0.18818 0.19104 0.19239 0.19443 0.19655 0.19842 0.20104 0.20548 0.20703 0.20884 0.20997 0.21205 0.21298 0.21513 0.21819 0.22015 0.22222 0.22376 0.22564 0.22735 0.22983 0.23277 0.23473 0.23551 0.23814 0.24068 0.24312 0.24466 0.24629 0.24661 0.24885 0.25253 0.25427 0.25529 0.26223 0.26417 0.26506 0.26617 0.26715 0.27071 0.27227 0.27557 0.27605 0.27844 0.28293 0.28359 0.28684 0.28871 0.29163 0.29370 0.29501 0.29831 0.30340 0.30914 0.31178 0.31279 0.31769 0.31789 0.32394 0.32519 0.32884 0.32959 0.33286 0.33358 0.34157 0.34621 0.34954 0.35240 0.35290 0.35715 0.35883 0.36103 0.36345 0.36482 0.37121 0.37234 0.37559 0.38167 0.38752 0.38936 0.39386 0.39471 0.40442 0.40760 0.41162 0.41693 0.42320 0.42849 0.43572 0.44238 0.44479 0.44937 0.46139 0.46441 0.47128 0.47588 0.48402 0.48793 0.49376 0.49541 0.50293 0.50719 0.51637 0.51899 0.52236 0.52978 0.53122 0.54071 0.54628 0.54932 0.55567 0.56437 0.56791 0.57005 0.57897 0.58144 0.58472 0.58812 0.59384 0.59538 0.59713 0.60200 0.60653 0.61435 0.61718 0.61990 0.63241 0.63531 0.63859 0.64452 0.64949 0.65063 0.65405 0.66069 0.66266 0.66739 0.67285 0.67726 0.67827 0.68168 0.69150 0.69218 0.69422 0.70205 0.70419 0.70860 0.70918 0.71356 0.71570 0.71816 0.72033 0.72564 0.72827 0.72904 0.73303 0.73796 0.74731 0.75270 0.75452 0.75776 0.76535 0.76839 0.77139 0.77654 0.78186 0.78229 0.78537 0.79423 0.79583 0.80611 0.81065 0.81370 0.81451 0.81895 0.82412 0.83012 0.83111 0.83860 0.84753 0.84847 0.84977 0.85333 0.85651 0.86510 0.87520 0.88691 0.88801 0.89052 0.89628 0.90646 0.91027 0.92077 0.92340 0.93128 0.93312 0.94039 0.94752 0.94877 0.95121 0.95900 0.96618 0.97166 0.97252 0.98491 0.98879 0.99371 1.00552 1.00876 1.01089 1.01786 1.02055 1.02402 1.03216 1.03843 1.04354 1.05265 1.05751 1.06288 1.07322 1.07595 1.08478 1.08754 1.09161 1.10395 1.10679 1.10742 1.12119 1.12866 1.13212 1.14551 1.14876 1.15576 1.16317 1.18008 1.18630 1.19838 1.20061 1.20973 1.22757 1.24105 1.24811 1.25037 1.26735 1.27785 1.28349 1.30472 1.30880 1.32222 1.32485 1.33411 1.34563 1.35611 1.36545 1.37119 1.38062 1.39215 1.39305 1.40450 1.41909 1.43413 1.44624 1.45292 1.45873 1.46517 1.47467 1.47675 1.48507 1.48993 1.50456 1.50791 1.51247 1.51333 1.51608 1.52800 1.53141 1.54124 1.54967 1.55630 1.57109 1.57129 1.57718 1.58160 1.58355 1.58805 1.59364 1.60358 1.61243 1.61418 1.62037 1.62640 1.63213 1.64264 1.64591 1.65209 1.66569 1.66798 1.67210 1.67904 1.68761 1.69586 1.70590 1.70881 1.71531 1.72022 1.73078 1.73576 1.73630 1.74448 1.75552 1.75751 1.76799 1.77683 1.78976 1.79949 1.80120 1.81084 1.81815 1.82738 1.83029 1.83564 1.84725 1.85137 1.85851 1.86779 1.87925 1.89481 1.90157 1.90852 1.92023 1.92788 1.93070 1.93627 1.93794 1.94176 1.95984 1.96472 1.97256 1.98024 1.98750 1.99100 2.00034 2.00491 2.01269 2.01881 2.02492 2.03488 2.04197 2.04462 2.05587 2.06094 2.06775 2.07829 2.08060 2.09184 2.09643 2.10449 2.11014 2.11459 2.13606 2.13870 2.15372 2.16751 2.18155 2.19756 2.20646 2.21935 2.22852 2.23081 2.23787 2.25097 2.27128 2.28664 2.30333 2.31949 2.32365 2.32841 2.33952 2.34396 2.35072 2.35810 2.37647 2.39179 2.40638 2.41582 2.42921 2.44928 2.45306 2.45688 2.47707 2.48259 2.48859 2.50319 2.51383 2.52892 2.53077 2.54590 2.56337 2.56580 2.57560 2.58468 2.60789 2.61838 2.62669 2.63512 2.64063 2.65263 2.65838 2.66018 2.67819 2.69161 2.69499 2.70582 2.72473 2.72645 2.73001 2.74119 2.75041 2.75413 2.75876 2.76587 2.77559 2.77928 2.78348 2.79153 2.79874 2.80399 2.81378 2.82193 2.82761 2.83135 2.84112 2.84532 2.84859 2.85845 2.86802 2.86920 2.88838 2.89840 2.90676 2.90794 2.91980 2.92903 2.93930 2.94369 2.95148 2.96723 2.98007 2.98561 2.99745 3.00160 3.01795 3.03726 3.05073 3.06104 3.07319 3.08441 3.09868 3.10440 3.10757 3.11491 3.12346 3.14961 3.15416 3.15792 3.17572 3.18056 3.19318 3.20468 3.21377 3.22275 3.24315 3.26740 3.27535 3.31841 3.34436 3.36032 3.36746 3.39005 3.39448 3.40458 3.42253 3.45454 3.46336 3.52577 3.55644 3.56321 3.57953 3.59587 3.63943 3.64628 3.65963 3.69337 3.70289 3.72210 3.77938 3.78282 3.78993 3.80880 3.83062 3.84099 3.85552 3.88807 3.90556 3.96782 3.97092 3.97976 3.99968 4.01463 4.03831 4.07259 4.08820 4.10564 4.13003 4.16196 4.16609 4.18160 4.18272 4.22989 4.25663 4.31229 4.32882 4.53799 4.56018 4.62936 4.84489 4.85375 4.87222 5.11939 5.13834 5.15712 5.24707 5.42090 5.43629 5.65348 5.88057 5.89305 6.34168 6.46246 6.74972 9.79410 9.83502 23.53109 23.55542 23.62262 23.77334 23.79768 23.87017 23.88705 23.91732 23.95441 23.95835 23.96698 23.98351 23.99461 24.01145 24.04053 24.07863 24.08583 24.10052 24.16949 24.18553 24.19795 24.35444 25.94452 25.98657 26.10305 26.15163 26.61340 26.69219 35.87760 49.92703 49.98694 50.02364 66.80815 215.79152 215.83899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.106358 0.153257 -0.183490 0.141874 -0.250517 -0.026558 -0.315963 0.524742 0.426272 -0.219129 -0.532492 -0.500803 -1.698598 -0.455464 0.542843 0.523974 0.869971 -0.476055 0.409007 -0.430620 -0.807485 0.009000 -0.131969 -0.573002 -0.381012 0.192737 -0.060620 0.229001 -0.278195 0.198016 0.203757 0.164656 0.159032 0.164864 0.151411 0.171352 0.169878 0.196498 0.243040 0.196930 0.166844 0.180001 0.160438 0.179685 0.162537 0.158039 0.165956 -0.00000 -3.5035 3.1987 -3.6553 5.9890 -178.5769 -184.2624 -200.0004 0.2870 -1.3329 -12.7980 9.0363 3.3508 -12.3872 0.2870 -1.3329 -12.7980 31.4196 2.1781 -51.8732 -67.5833 84.2073 -66.8562 -50.0258 -73.9209 -3.9455 -32.5178 -8189.5745 -6652.0021 -1738.8164 153.7384 -148.2940 19.5100 -273.9492 -136.9444 -183.6597 -2512.9231 -1701.7840 -1584.6437 -127.7426 -57.1116 -168.7812 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 ALCAMI 2024-09-22T00:00:00.000 0 Electronic spectrum Cyfluthrin_beta CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2352666 RMSD=4.253e-10 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.7738368724 -0.6041905866 1.7438373003 0 -4.7906646461 -1.0475803077 -0.3371297716 0 4.2168978937 -3.0092023853 -0.9958618956 0 0.9391565823 2.2146289908 0.2499310634 0 1.2940798148 2.5099037386 -1.9568089301 0 1.923699737 -2.8157871268 0.4050055512 0 2.7712700056 2.6139370753 2.9880430778 0 -1.8795736662 3.3259801299 -0.3555531048 0 -1.8734576688 1.8362036641 -0.0875944729 0 -0.9486228825 2.4172385127 -1.1662295409 0 -1.3226697409 4.2358187047 0.7227046835 0 -3.0205166034 3.9559241029 -1.1332649782 0 -2.9772578124 0.9519837952 -0.4908914565 0 0.5195396216 2.3938691733 -1.0294963703 0 -3.4316566067 -0.0854477272 0.2099272546 0 2.3658219384 2.1061754509 0.4499361574 0 2.880111243 0.7281790366 0.0724904749 0 2.5747188687 2.3955173184 1.8743497879 0 2.140316935 -0.3987906691 0.4275247797 0 4.0773371163 0.5981425257 -0.6298492783 0 2.5836017977 -1.6627676143 0.0564424612 0 4.5412503191 -0.6672790418 -0.9807344994 0 3.7866269814 -1.7753365145 -0.6397425228 0 0.574008035 -2.9646559908 0.0990826625 0 -0.1273598538 -3.8764354718 0.8841780681 0 -0.0405358953 -2.3027196801 -0.9622983226 0 -1.4652407577 -4.1337315235 0.5960962872 0 -1.3843915118 -2.563955281 -1.2306837992 0 -2.0990509161 -3.4797582219 -0.4607157033 0 -1.360675259 1.5547622437 0.8227877405 0 -1.2459520772 2.2692544978 -2.197050501 0 -2.1350781955 4.5464986311 1.3869035904 0 -0.5567819823 3.7532500017 1.3282717975 0 -0.8920382694 5.1373268375 0.2748249418 0 -3.3658725294 3.3372129557 -1.9628928659 0 -3.8699758796 4.1404124379 -0.4678815235 0 -2.7001979555 4.9174968298 -1.5455304505 0 -3.478083034 1.1562604073 -1.4302830822 0 2.883415504 2.8735994223 -0.1307670898 0 1.2087022601 -0.3064566098 0.9724771973 0 4.6435491398 1.4775700749 -0.9126284004 0 5.4647390268 -0.8025187876 -1.5302209802 0 0.3818410612 -4.3729721254 1.7019190908 0 0.5149691661 -1.6001948791 -1.5708507581 0 -2.0142154417 -4.8426347633 1.2060104697 0 -1.869198269 -2.0468004448 -2.0509772634 0 -3.1428761799 -3.6735325557 -0.6740562133 Gaussian 16 22-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] 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 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7738,-.6042,1.7438;-4.7907,-1.0476,-.3371;4.2169,-3.0092,-.9959;.9392,2.2146,.2499;1.2941,2.5099,-1.9568;1.9237,-2.8158,.405;2.7713,2.6139,2.988;-1.8796,3.326,-.3556;-1.8735,1.8362,-.0876;-.9486,2.4172,-1.1662;-1.3227,4.2358,.7227;-3.0205,3.9559,-1.1333;-2.9773,.952,-.4909;.5195,2.3939,-1.0295;-3.4317,-.0854,.2099;2.3658,2.1062,.4499;2.8801,.7282,.0725;2.5747,2.3955,1.8743;2.1403,-.3988,.4275;4.0773,.5981,-.6298;2.5836,-1.6628,.0564;4.5412,-.6673,-.9807;3.7866,-1.7753,-.6397;.574,-2.9647,.0991;-.1274,-3.8764,.8842;-.0405,-2.3027,-.9623;-1.4652,-4.1337,.5961;-1.3844,-2.564,-1.2307;-2.0991,-3.4798,-.4607;-1.3607,1.5548,.8228;-1.246,2.2693,-2.1971;-2.1351,4.5465,1.3869;-.5568,3.7532,1.3283;-.892,5.1373,.2748;-3.3659,3.3372,-1.9629;-3.87,4.1404,-.4679;-2.7002,4.9175,-1.5455;-3.4781,1.1563,-1.4303;2.8834,2.8736,-.1308;1.2087,-.3065,.9725;4.6435,1.4776,-.9126;5.4647,-.8025,-1.5302;.3818,-4.373,1.7019;.515,-1.6002,-1.5709;-2.0142,-4.8426,1.206;-1.8692,-2.0468,-2.051;-3.1429,-3.6735,-.6741; 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 Cyfluthrin_beta CONF25 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 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1483 A 1309 A 1309 1914 1483 112 112 3102.3281960719 47 47 47 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 -0.0595549061 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931657 0.000000 7.884187 9.242190 0.000000 4.895285 6.619479 6.291582 0.000000 6.319835 7.232093 6.318767 2.254520 0.000000 5.361947 6.982837 2.694178 5.128202 5.859827 0.000000 6.530896 9.035836 7.041380 3.318636 5.161829 6.072262 0.000000 4.544600 5.253839 8.815413 3.089814 3.647201 7.263928 5.772087 0.000000 3.181250 4.109571 7.835518 2.857959 3.739135 6.025121 5.624759 1.513695 0.000000 4.574815 5.239624 7.493857 2.368601 2.379773 6.172809 5.579810 1.532866 1.535049 0.000000 5.155025 6.408162 9.280658 3.069948 4.123828 7.769491 4.952030 1.516769 2.591931 2.648626 0.000000 5.397519 5.366779 10.045498 4.541404 4.624386 8.524531 7.234010 1.517701 2.627239 2.580966 2.530938 0.000000 2.730764 2.703765 8.228114 4.181076 4.777065 6.246448 6.921752 2.618986 1.470669 2.591990 3.872215 3.072161 0.000000 5.246529 6.365628 6.547119 1.358359 1.213790 5.583008 4.610785 2.660597 2.631465 1.474701 3.139542 3.870760 3.820566 0.000000 1.747770 1.752676 8.276633 4.939227 5.810609 6.014370 7.313064 3.790326 2.491836 3.784535 4.835712 4.278538 1.331874 4.826503 0.000000 5.952844 7.860086 5.628846 1.444693 2.665342 4.941984 2.619961 4.490002 4.281742 3.700581 4.267875 5.911069 5.546694 2.383327 6.202546 0.000000 6.044480 7.884283 4.110523 2.451188 3.131788 3.685782 3.473957 5.439337 4.883622 4.364236 5.512684 6.832978 5.888655 3.092119 6.365476 1.518497 0.000000 6.133704 8.425820 6.336076 2.312254 4.041151 5.453484 1.151804 5.067440 4.893703 4.653980 4.461237 6.541198 6.205046 3.557539 6.708356 1.468438 2.473859 0.000000 5.091540 7.003151 3.626633 2.881716 3.855083 2.426788 4.003859 5.535942 4.622871 4.473435 5.793014 6.930643 5.371932 3.542426 5.585018 2.515196 1.394061 3.176502 0.000000 7.349733 9.024164 3.628551 3.638024 3.627971 4.167013 4.342624 6.557524 6.102360 5.371879 6.649975 7.868142 7.064830 4.005281 7.586666 2.523764 1.394109 3.429203 2.421562 0.000000 5.715771 7.410341 2.363871 4.216141 4.809078 1.373470 5.188420 6.706510 5.668238 5.533352 7.106067 8.024415 6.169251 4.679307 6.220517 3.795681 2.409316 4.446858 1.389907 2.795345 0.000000 7.806265 9.361810 2.364326 4.774412 4.646647 3.658953 5.445219 7.587091 6.943602 6.299791 7.831196 8.864400 7.706486 5.054420 8.082292 3.804124 2.411632 4.625957 2.796384 1.392705 2.428811 0.000000 7.077621 8.613428 1.354393 4.981910 5.129400 2.375823 5.784246 7.629549 6.736813 6.346453 8.005945 8.912245 7.294558 5.311125 7.461989 4.274602 2.756200 5.018506 2.396722 2.391237 1.394494 1.383302 0.000000 4.414191 5.713595 3.804147 5.194332 5.892028 1.391912 6.655430 6.767485 5.391956 5.734475 7.472157 7.895170 5.319739 5.476354 4.934316 5.389529 4.353832 5.990482 3.024047 5.049573 2.394827 4.709879 3.504463 0.000000 4.295398 5.589314 4.812403 6.216172 7.132813 2.358268 7.413045 7.515449 6.052061 6.670006 8.201433 8.589895 5.772899 6.587666 5.073912 6.495857 5.559334 6.900657 4.176710 6.324050 3.596496 5.964269 4.696408 1.392707 0.000000 4.204653 4.952770 4.315783 4.778675 5.092307 2.447648 6.905430 5.952517 4.610357 4.810844 6.872815 6.933984 4.409042 4.730343 4.217832 5.217597 4.334434 6.079438 3.211335 5.048010 2.886775 4.864953 3.876771 1.393683 2.427673 0.000000 3.935402 4.631812 6.007129 6.797252 7.633418 3.641210 8.318682 7.531574 6.022807 6.803521 8.371722 8.417369 5.415925 7.013663 4.517136 7.323581 6.541745 7.783720 5.194059 7.390111 4.773889 7.112006 5.888246 2.402560 1.392522 2.794813 0.000000 3.823482 3.834127 5.623862 5.515974 5.783209 3.698968 7.866241 5.975148 4.572443 5.000634 7.075059 6.722739 3.930184 5.314645 3.522734 6.220828 5.542779 7.064854 4.456586 6.339585 4.267763 6.226804 5.264082 2.400868 2.788436 1.395071 2.409950 0.000000 3.685686 3.629814 6.356022 6.493209 7.044692 4.168076 8.529190 6.810088 5.333813 6.049447 7.844321 7.522685 4.518019 6.456007 3.707687 7.208816 6.540879 7.862284 5.315409 7.403084 5.049371 7.230080 6.130115 2.779199 2.419433 2.423735 1.395080 1.393658 0.000000 2.739787 4.458971 7.432804 2.460247 3.960578 5.483007 4.783634 2.189739 1.082105 2.206772 2.683193 3.513800 2.168510 2.769524 2.711983 3.785480 4.385254 4.159324 4.028591 5.709401 5.147534 6.559183 6.302640 4.969093 5.569806 4.450783 5.693969 4.602297 5.247759 0.000000 5.110941 5.198623 7.690754 3.281067 2.562692 6.532613 6.568263 2.215685 2.243012 1.083003 3.521112 2.669377 2.764706 2.120300 4.014408 4.480853 4.954809 5.584780 5.047146 5.795355 5.933339 6.602603 6.641594 5.998192 6.965251 4.886777 6.989133 4.930816 6.065788 3.105331 0.000000 5.202405 6.427920 10.154496 4.022591 5.204542 8.464104 5.510961 2.142686 3.096496 3.529860 1.094390 2.735695 4.141970 4.185666 4.951900 5.204920 6.438895 5.200626 6.607216 7.632229 7.911451 8.795598 8.896038 8.087959 8.673493 7.537748 8.741879 7.614056 8.236249 3.141403 4.338331 0.000000 4.906660 6.614174 8.597696 2.401667 3.970309 7.082193 3.889576 2.183484 2.722752 2.856747 1.089113 3.488585 4.124942 2.926680 4.924551 3.467844 4.747660 3.456579 5.032408 5.938350 6.388490 7.131796 7.300928 6.922417 7.654654 6.495228 7.972820 6.865878 7.608908 2.394808 3.886527 1.767399 0.000000 6.218053 7.336679 9.699578 3.449066 4.081991 8.437852 5.210458 2.157216 3.462939 3.078753 1.094877 2.812268 4.738308 3.349682 5.807861 4.453335 5.806086 4.700469 6.314039 6.790974 7.639964 8.049255 8.397098 8.235430 9.066640 7.590113 9.294315 7.862488 8.732242 3.654402 3.802797 1.769448 1.771388 0.000000 5.442887 4.888717 9.935318 4.968909 4.732825 8.452569 7.918296 2.189235 2.827910 2.706311 3.492077 1.091035 2.829687 4.105795 4.054637 6.339520 7.068391 7.134553 7.070357 8.042443 8.029556 8.917577 8.890846 7.712843 8.404195 6.623284 8.122551 6.267869 7.094538 3.867553 2.385252 3.768072 4.346935 3.790468 0.000000 5.348316 5.270677 10.807094 5.229881 5.616310 9.094906 7.640660 2.153513 3.072472 3.462849 2.813426 1.094693 3.311126 4.757486 4.302260 6.623117 7.582810 7.075648 7.584836 8.702511 8.694854 9.701837 9.677251 8.399550 8.950145 7.511525 8.681950 7.190865 7.823249 3.827271 3.657425 2.571965 3.788577 3.227005 1.770398 0.000000 6.427627 6.435249 10.534748 4.875867 4.681870 9.218932 7.469715 2.149976 3.507627 3.076228 2.739920 1.094161 4.112702 4.123312 5.352207 6.127803 7.162976 6.773530 7.455632 8.088898 8.589804 9.162275 9.364474 8.692152 9.479252 7.716572 9.382772 7.602802 8.488350 4.325649 3.090711 3.009347 3.769409 2.575162 1.764826 1.770189 0.000000 3.697322 2.788327 8.760852 4.843064 4.988298 6.951597 7.791074 2.901372 2.199990 2.838654 4.331840 2.852315 1.083979 4.203962 2.057738 6.211987 6.547382 7.006623 6.118501 7.618173 6.848452 8.236328 7.873705 5.978324 6.473956 4.899008 6.011802 4.273569 4.932997 3.117459 2.609425 4.608028 4.784138 5.044196 2.247848 3.159899 3.842563 0.000000 6.900266 8.620310 6.093761 2.087897 2.447997 5.794586 3.131609 4.789702 4.868870 3.995618 4.502800 6.085462 6.178170 2.574056 6.982275 1.092730 2.155030 2.084310 3.401826 2.617678 4.550117 4.001085 4.763135 6.282628 7.460419 6.002934 8.278999 6.999357 8.080779 4.545427 4.656870 5.503380 3.838950 4.420749 6.528800 6.879444 6.111940 6.716149 0.000000 4.067464 6.185203 4.497603 2.636399 4.064467 2.670203 3.877218 4.949314 3.900571 4.080029 5.206006 6.363044 4.609488 3.431414 4.707787 2.726310 2.161956 3.159120 1.083238 3.408052 2.137533 3.879575 3.376767 2.869090 3.812821 3.047789 4.683980 4.083424 4.802616 3.176200 4.765031 5.907943 4.441255 5.876615 6.543658 6.902337 6.993537 5.466146 3.759597 0.000000 8.149120 9.783250 4.507781 3.951876 3.657181 5.250396 4.473477 6.802800 6.578805 5.676238 6.773331 8.057842 7.650543 4.226194 8.301331 2.727594 2.154474 3.590255 3.403368 1.083491 3.878686 2.148367 3.374935 6.108854 7.392933 6.019444 8.430912 7.264376 8.381049 6.250467 6.079698 7.788194 6.102770 6.741409 8.289280 8.931329 8.134143 8.144453 2.378713 4.305177 0.000000 8.867521 10.327479 2.590772 5.723025 5.343081 4.509691 6.272293 8.506661 7.930521 7.185439 8.748110 9.736525 8.684803 5.909536 9.093303 4.688796 3.404706 5.492791 3.879117 2.167350 3.399777 1.083077 2.134335 5.590055 6.822746 5.734212 7.977645 7.078345 8.094589 7.594716 7.410386 9.740576 8.073706 8.885301 9.762391 10.615933 9.969203 9.155374 4.704843 4.962200 2.500916 0.000000 4.915666 6.478485 4.883191 6.768704 7.848086 2.546397 7.495358 8.283783 6.844165 7.490218 8.830374 9.433176 6.666867 7.298612 5.928884 6.890791 5.909157 7.116944 4.528845 6.618596 3.860123 6.182999 4.880948 2.142281 1.083759 3.400353 2.166054 3.871986 3.410227 6.240775 7.872157 9.273137 8.188780 9.700781 9.323259 9.760312 10.312987 7.435194 7.882221 4.213352 7.695899 7.002194 0.000000 4.774456 5.475144 4.002523 4.248301 4.201058 2.714073 6.605552 5.610524 4.439985 4.294833 6.534246 6.600121 4.458203 4.030587 4.587100 4.609384 3.703484 5.663717 2.842293 4.290529 2.632725 4.174866 3.406080 2.157294 3.408962 1.082803 3.877589 2.156877 3.405622 4.381929 4.297163 7.317985 6.181661 7.126036 6.292267 7.307452 7.267616 4.854098 5.262909 2.936587 5.191442 5.013797 4.291508 0.000000 4.339434 4.948979 6.858315 7.709829 8.660720 4.500766 9.037531 8.317625 6.804418 7.711600 9.117573 9.159666 6.114289 7.986513 5.062820 8.248778 7.501551 8.596269 6.133020 8.371347 5.707275 8.074006 6.816516 3.383932 2.144141 3.879194 1.084395 3.395075 2.154671 6.442101 7.921491 9.391654 8.719421 10.085932 8.875744 9.324210 10.163745 6.714141 9.236560 5.569439 9.421223 8.929964 2.491505 4.961970 0.000000 4.159340 3.531385 6.251404 5.598287 5.547860 4.583587 8.285418 5.633945 4.351162 4.643047 6.889362 6.180650 3.557298 5.144807 3.376369 6.437171 5.896233 7.408831 4.993508 6.661577 4.941268 6.643971 5.835549 3.381490 3.872558 2.143530 3.394917 1.084144 2.152936 4.635555 4.363268 7.440518 6.839762 7.614190 5.588863 6.692601 7.031890 3.637770 7.105271 4.652262 7.492190 7.456947 4.956055 2.472697 4.294844 0.000000 3.924699 3.118389 7.396700 7.224070 7.717961 5.250742 9.376586 7.119730 5.684413 6.492648 8.235407 7.644243 4.632103 7.095984 3.706639 8.063135 7.497251 8.718866 6.312650 8.389317 6.113048 8.256961 7.184869 3.862056 3.400383 3.403928 2.153957 2.152502 1.082882 5.722923 6.421413 8.534174 8.115066 9.143188 7.131716 7.850409 8.646457 4.900117 8.914948 5.743214 9.339122 9.114098 4.307912 4.299163 2.485020 2.482826 0.000000 C22H18Cl2FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5565,-1.1041,1.7354;-4.431,-1.9221,-.365;4.7914,-2.1642,-.919;.5799,2.3565,.2687;.8982,2.7079,-1.9354;2.4868,-2.4002,.4565;2.2738,3.0982,3.0245;-2.39,2.9191,-.3717;-2.1082,1.4574,-.0971;-1.2963,2.1988,-1.1684;-2.0255,3.9196,.7084;-3.6198,3.3225,-1.1643;-3.0223,.3813,-.5082;.1486,2.4511,-1.0159;-3.2824,-.7213,.1922;1.9993,2.5176,.4844;2.7666,1.2593,.1186;2.1342,2.8442,1.9097;2.2469,.0146,.4707;3.9749,1.3541,-.5704;2.9231,-1.1449,.1099;4.6714,.1971,-.9107;4.1337,-1.0319,-.5729;1.1924,-2.7999,.1368;.6652,-3.825,.9184;.4768,-2.2672,-.9339;-.5975,-4.3289,.6172;-.7913,-2.776,-1.2155;-1.3305,-3.8076,-.4492;-1.5621,1.2791,.8199;-1.549,1.9954,-2.2016;-2.8891,4.0743,1.3626;-1.1897,3.5904,1.3243;-1.7662,4.8848,.2612;-3.8339,2.6481,-1.9948;-4.4963,3.3462,-.5088;-3.4805,4.3261,-1.5773;-3.5419,.486,-1.4538;2.3706,3.367,-.0941;1.3084,-.0678,1.0052;4.3697,2.3233,-.851;5.6101,.2358,-1.4497;1.2491,-4.2155,1.7437;.8979,-1.4745,-1.5396;-1.0109,-5.1266,1.2244;-1.355,-2.3607,-2.0432;-2.3171,-4.1939,-.6728; 0.1660332 0.1305625 0.0860602 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= 1309 RedAO= T EigKep= 1.13D-06 NBF= 1309 NBsUse= 1304 1.00D-06 EigRej= 8.67D-07 NBFU= 1304 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= 1439 1439 1439 1439 1439 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.24031033198 -2150.32961455195 -0.089304219972 -2150.32931879700 0.000295754955 -2150.33019496820 -0.000876171200 -2150.33024965963 -0.000054691439 -2150.33025485121 -0.000005191573 -2150.33025593594 -0.000001084735 -2150.33025601597 -0.000000080026 -2150.33025603644 -0.000000020473 -2150.33025603704 -0.000000000598 -2150.33025603706 -0.000000000023 -2150.33025603703 0.000000000027 -2150.33025603672 0.000000000319 -2150.33025604 13 2.142610124187e+03 -1.125985611460e+04 3.864645524769e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411153882 LenY= 1408953110 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. PT77323.500S 2024-09-22T20:37:41.000 -101.56963 -101.56916 -24.70496 -19.19287 -19.17807 -19.13089 -14.33480 -10.32249 -10.29210 -10.28649 -10.27179 -10.25484 -10.24362 -10.23430 -10.21082 -10.20850 -10.20173 -10.20087 -10.20045 -10.19478 -10.19344 -10.19281 -10.17833 -10.17768 -10.17749 -10.17534 -10.17028 -10.16271 -10.16012 -9.48425 -9.48364 -7.24830 -7.24775 -7.23932 -7.23906 -7.23867 -7.23848 -1.24044 -1.13097 -1.09323 -1.04239 -0.93343 -0.92002 -0.89591 -0.88702 -0.86070 -0.84014 -0.81876 -0.78044 -0.77310 -0.75794 -0.75419 -0.74100 -0.73077 -0.69539 -0.67215 -0.65820 -0.63910 -0.61722 -0.60447 -0.60157 -0.58419 -0.56599 -0.56316 -0.55228 -0.54385 -0.52423 -0.51069 -0.50753 -0.49838 -0.49182 -0.49106 -0.48633 -0.47478 -0.46926 -0.46262 -0.45519 -0.44679 -0.44091 -0.43933 -0.43252 -0.42944 -0.42370 -0.41775 -0.41106 -0.41017 -0.40353 -0.40187 -0.39691 -0.38882 -0.38675 -0.38146 -0.37606 -0.37463 -0.36785 -0.36613 -0.36063 -0.35155 -0.34996 -0.34476 -0.34223 -0.33709 -0.33410 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0.26783 0.27079 0.27316 0.27402 0.27581 0.27904 0.28105 0.28328 0.28688 0.28965 0.29426 0.29896 0.29997 0.30187 0.30543 0.30685 0.30861 0.31021 0.31458 0.31728 0.32211 0.32468 0.32638 0.32938 0.33100 0.33285 0.33604 0.33787 0.33992 0.34164 0.34519 0.34579 0.34769 0.34803 0.35126 0.35641 0.35955 0.36050 0.36338 0.36441 0.36673 0.37450 0.37726 0.37958 0.38423 0.38726 0.38785 0.39035 0.39407 0.39769 0.39890 0.40266 0.40352 0.41091 0.41236 0.41395 0.41508 0.41895 0.42061 0.42530 0.42609 0.43284 0.43742 0.43959 0.44510 0.44737 0.44890 0.45143 0.45440 0.45923 0.46393 0.46634 0.46916 0.47171 0.47395 0.48055 0.48302 0.48974 0.49276 0.49559 0.49908 0.50143 0.50459 0.50583 0.50767 0.50945 0.51527 0.51884 0.52281 0.52441 0.52628 0.53253 0.53387 0.53972 0.54427 0.54612 0.54982 0.55003 0.55328 0.55709 0.55946 0.56024 0.56282 0.56713 0.57078 0.57098 0.57557 0.57602 0.58082 0.58318 0.58555 0.58956 0.59029 0.59352 0.59563 0.59866 0.60114 0.60273 0.60859 0.60944 0.61010 0.61375 0.61832 0.61992 0.62329 0.62639 0.62961 0.63046 0.63343 0.63613 0.64000 0.64295 0.64553 0.64753 0.65159 0.65575 0.65795 0.66087 0.66310 0.67004 0.67419 0.67635 0.68166 0.68281 0.68413 0.68570 0.69181 0.69477 0.69923 0.70515 0.70599 0.70802 0.71539 0.71664 0.72111 0.72140 0.72420 0.72697 0.73284 0.73331 0.73466 0.74148 0.74825 0.74995 0.75364 0.75828 0.76385 0.76761 0.77010 0.77394 0.77918 0.78136 0.78438 0.78953 0.79268 0.79422 0.79749 0.80204 0.80850 0.81257 0.81882 0.82141 0.82592 0.82666 0.82932 0.83398 0.83838 0.83996 0.84572 0.84883 0.85665 0.85922 0.86601 0.87148 0.87620 0.87973 0.88179 0.88669 0.89215 0.89751 0.90289 0.91159 0.91619 0.91826 0.92063 0.92620 0.92901 0.93290 0.93932 0.94637 0.94851 0.96416 0.96488 0.96913 0.97449 0.97850 0.97981 0.98455 0.99089 0.99203 0.99795 1.00478 1.00897 1.01340 1.01456 1.01612 1.02923 1.03234 1.04173 1.04584 1.05122 1.05342 1.05870 1.06078 1.06552 1.07315 1.07648 1.08198 1.08733 1.09005 1.09527 1.10169 1.10290 1.10740 1.10798 1.11357 1.12141 1.12688 1.13105 1.13744 1.13789 1.14506 1.14650 1.15175 1.15455 1.15684 1.16514 1.16668 1.17251 1.17913 1.17993 1.18486 1.18751 1.19230 1.19468 1.19606 1.19843 1.20254 1.20949 1.21205 1.21666 1.22252 1.22431 1.22652 1.22793 1.23192 1.23494 1.23568 1.23887 1.24178 1.24838 1.25526 1.25934 1.26249 1.26569 1.26750 1.27117 1.27332 1.27539 1.27867 1.28180 1.28521 1.29182 1.29753 1.30078 1.30489 1.30951 1.31175 1.31529 1.31825 1.32103 1.32540 1.32715 1.33084 1.33375 1.33741 1.33920 1.34841 1.35251 1.35359 1.35707 1.36569 1.36720 1.37081 1.37216 1.37435 1.37714 1.38023 1.38395 1.38984 1.39204 1.39613 1.39907 1.40053 1.40401 1.40705 1.41049 1.41246 1.41526 1.42111 1.42401 1.42588 1.43427 1.43778 1.43908 1.44285 1.44833 1.45305 1.45637 1.46375 1.46602 1.46983 1.47430 1.47728 1.47787 1.48573 1.49162 1.49210 1.50002 1.50464 1.50594 1.51227 1.51586 1.52034 1.52352 1.52519 1.53369 1.53850 1.54014 1.54427 1.55049 1.55852 1.56250 1.56369 1.56901 1.57604 1.58081 1.58380 1.58955 1.59607 1.60003 1.60460 1.60897 1.61903 1.62025 1.62545 1.62844 1.63067 1.63519 1.64683 1.64867 1.65459 1.66227 1.66737 1.67075 1.67843 1.68727 1.69298 1.69410 1.70193 1.70340 1.71224 1.71900 1.72851 1.73247 1.74166 1.74831 1.75536 1.76263 1.76765 1.77559 1.78102 1.78890 1.79725 1.80042 1.80098 1.81533 1.82099 1.82589 1.82787 1.83734 1.84661 1.84800 1.86169 1.86427 1.86596 1.87521 1.88001 1.88222 1.88499 1.89254 1.90099 1.92227 1.92929 1.93306 1.93890 1.94607 1.95202 1.95687 1.97187 1.97588 1.98154 1.98458 1.99061 1.99467 2.00580 2.01221 2.02213 2.03288 2.03964 2.04283 2.05288 2.05496 2.06454 2.06703 2.07020 2.07593 2.07999 2.08536 2.09030 2.09493 2.10405 2.11063 2.11993 2.12384 2.13196 2.13562 2.14037 2.14379 2.15417 2.15551 2.16526 2.17037 2.17609 2.18794 2.19889 2.20190 2.20982 2.21396 2.22570 2.22849 2.23390 2.23682 2.25404 2.26371 2.27178 2.28017 2.29086 2.29842 2.30298 2.31476 2.32159 2.33467 2.34724 2.35107 2.35850 2.36624 2.37157 2.38203 2.38470 2.39199 2.40157 2.41639 2.41998 2.42462 2.42961 2.43187 2.43855 2.44657 2.45576 2.45959 2.46084 2.46919 2.47515 2.48553 2.49975 2.50498 2.52347 2.52902 2.53081 2.54486 2.55647 2.55989 2.56775 2.58243 2.59399 2.60776 2.62945 2.63696 2.64432 2.66008 2.66392 2.67920 2.68869 2.70231 2.71099 2.72161 2.73843 2.75634 2.76769 2.77940 2.78405 2.78982 2.79622 2.80385 2.81024 2.81574 2.81808 2.82541 2.83733 2.83921 2.84019 2.84402 2.85000 2.86080 2.86346 2.86765 2.87531 2.88038 2.88388 2.88841 2.89306 2.90244 2.90778 2.90988 2.91778 2.92036 2.93143 2.93506 2.93803 2.94250 2.94654 2.95050 2.95888 2.96043 2.96222 2.96724 2.97192 2.98362 2.98871 2.99825 3.00035 3.00834 3.01034 3.01633 3.02008 3.02873 3.03322 3.04102 3.04761 3.05732 3.06044 3.06746 3.07262 3.07906 3.09008 3.09604 3.09834 3.10699 3.11368 3.11580 3.12354 3.13130 3.13642 3.14092 3.15130 3.15737 3.16224 3.16768 3.17465 3.18674 3.18869 3.19113 3.20488 3.20838 3.21312 3.22674 3.22831 3.23454 3.24007 3.24571 3.24910 3.25451 3.26009 3.26245 3.27221 3.27566 3.28162 3.28522 3.28805 3.30197 3.30659 3.30786 3.31574 3.31993 3.32629 3.32988 3.34199 3.34419 3.35226 3.35869 3.36135 3.38221 3.38630 3.39006 3.40158 3.40488 3.40924 3.41047 3.41437 3.41877 3.42404 3.43336 3.44345 3.44946 3.45683 3.46567 3.47426 3.48049 3.48197 3.49261 3.50276 3.51442 3.52243 3.52516 3.53295 3.53746 3.54177 3.55284 3.55751 3.57140 3.57388 3.58477 3.59026 3.59962 3.60438 3.61170 3.62310 3.62409 3.62647 3.63506 3.63794 3.64583 3.65190 3.66182 3.66933 3.67194 3.67738 3.68141 3.68636 3.69456 3.70537 3.70957 3.72420 3.72622 3.73361 3.74441 3.75419 3.75509 3.76247 3.77423 3.77931 3.79017 3.79416 3.80175 3.81021 3.82298 3.82406 3.83649 3.84223 3.84729 3.85211 3.86641 3.87842 3.89050 3.90441 3.91952 3.93382 3.94021 3.94749 3.97433 3.98526 3.98989 4.00105 4.00310 4.00866 4.03397 4.04337 4.05681 4.06815 4.07528 4.11001 4.12019 4.13697 4.16136 4.18735 4.18995 4.19543 4.19894 4.20787 4.21785 4.21949 4.23293 4.24298 4.24444 4.26835 4.27138 4.27600 4.27920 4.29924 4.30888 4.31620 4.31765 4.33835 4.33934 4.34207 4.34875 4.35072 4.35556 4.35886 4.36708 4.37346 4.37606 4.38054 4.38616 4.39310 4.39754 4.40097 4.40733 4.41746 4.42233 4.42288 4.43063 4.43727 4.44819 4.45438 4.46618 4.47364 4.48262 4.49162 4.49912 4.50948 4.51248 4.51582 4.52455 4.53025 4.54222 4.55634 4.56218 4.56853 4.56917 4.57245 4.58014 4.59227 4.59894 4.60497 4.61101 4.62886 4.63158 4.64597 4.65241 4.67780 4.69293 4.69974 4.71037 4.71258 4.73263 4.74187 4.75242 4.75653 4.76491 4.77493 4.77980 4.79337 4.80371 4.81935 4.83054 4.83729 4.87100 4.87684 4.90432 4.91968 4.93475 4.94536 4.97643 4.98242 4.99227 5.00872 5.02223 5.08575 5.09912 5.13173 5.15349 5.18889 5.19738 5.20011 5.20387 5.21511 5.22439 5.23515 5.25370 5.25782 5.27770 5.28280 5.30207 5.31015 5.31855 5.33491 5.34628 5.37364 5.37869 5.41481 5.44849 5.45791 5.46815 5.48324 5.50445 5.52561 5.54581 5.56622 5.57553 5.59576 5.61294 5.64957 5.65257 5.66431 5.68332 5.70803 5.71711 5.73891 5.75562 5.78317 5.79101 5.79914 5.80644 5.80944 5.83065 5.85162 5.86758 5.86957 5.88045 5.89422 5.90336 5.93598 5.95237 5.96700 5.97653 5.99094 6.00617 6.01405 6.01878 6.08106 6.13647 6.21071 6.22928 6.29866 6.34131 6.46072 6.47470 6.52518 6.53642 6.60876 6.62402 6.66053 6.69049 6.73799 6.74934 6.76483 6.80862 6.89786 6.91731 6.92827 6.93924 7.04905 7.06164 7.10007 7.10763 7.11506 7.12007 7.13925 7.15378 7.16152 7.18216 7.18604 7.20365 7.21901 7.23236 7.24237 7.24878 7.25597 7.26082 7.27801 7.28551 7.29282 7.30332 7.31595 7.31879 7.32451 7.33034 7.33445 7.34595 7.35484 7.35891 7.37532 7.39536 7.39995 7.41665 7.42635 7.45148 7.45353 7.46299 7.46861 7.47693 7.48681 7.49133 7.50167 7.51050 7.53146 7.53770 7.56217 7.56790 7.58933 7.60041 7.62262 7.62884 7.63491 7.63827 7.65715 7.67499 7.68988 7.69681 7.70077 7.71556 7.72043 7.73511 7.74951 7.77213 7.81082 7.83345 7.86061 7.86924 7.90993 7.91587 7.91819 7.95150 7.95861 7.96172 7.96723 7.97184 7.98823 7.99729 8.01812 8.03746 8.05012 8.05638 8.10868 8.12202 8.12736 8.14630 8.16975 8.21575 8.22388 8.25692 8.27981 8.28608 8.30211 8.30479 8.32489 8.34096 8.35407 8.40941 8.44573 8.47022 8.47407 8.51031 8.53536 8.60115 8.61235 8.67552 8.70487 8.73211 8.81095 8.97399 9.03447 9.38030 9.39844 10.06134 10.08856 10.19766 10.20344 10.89058 10.90016 11.17990 14.41690 14.45440 14.47313 14.48462 14.49873 14.49927 14.58695 14.62645 14.68851 14.80872 14.97486 15.06633 15.10720 15.12215 15.24050 19.33012 19.36008 19.39219 19.49081 19.74687 24.01382 24.06972 24.08825 24.33392 24.45013 24.57826 24.61697 24.65678 24.75268 24.97136 24.97493 24.98040 25.00122 25.15477 25.25549 25.37930 25.39120 25.40899 25.42787 25.71665 25.80503 25.81155 26.21234 26.35665 26.64242 26.72622 27.90704 28.41173 37.01928 50.24696 50.29712 50.50666 67.03569 216.08375 216.12369 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.821522 -0.730849 -0.548462 -0.360352 -0.766967 -0.832322 -1.144790 0.301451 0.383653 -0.377847 -0.492790 -0.475151 0.072799 0.669053 0.632168 0.885480 0.629597 0.694176 -0.284237 -0.419412 0.678197 -0.221865 -0.038867 0.506234 -0.181744 -0.604254 -0.167542 0.372312 -0.305348 0.181387 0.154259 0.152784 0.181565 0.157604 0.165242 0.159733 0.153004 0.178946 0.178371 0.188315 0.163011 0.169268 0.155411 0.183228 0.154868 0.123095 0.149109 -0.00000 -3.3976 2.9686 -3.5966 5.7699 -177.8336 -183.7284 -199.5652 -0.7929 -1.5844 -12.7188 9.2088 3.3140 -12.5228 -0.7929 -1.5844 -12.7188 33.2053 0.0872 -52.0132 -65.2706 79.5116 -65.3809 -49.4538 -74.0445 -4.7890 -32.1648 -8159.4910 -6645.0877 -1736.3952 134.5380 -150.9935 8.3579 -270.7621 -138.8676 -183.3927 -2502.7726 -1697.7029 -1582.1382 -126.0855 -59.4979 -168.8559 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 ALCAMI 2024-09-22T00:00:00.000 0 Single Point Cyfluthrin_betaCONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.330256 RMSD=1.895e-09 Dipole=-1.109441,1.4037341,-1.3970965 Quadrupole=6.4118012,2.9139216,-9.3257228,-1.437214,-3.1016731,-8.9997975 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.7738368724 -0.6041905866 1.7438373003 0 -4.7906646461 -1.0475803077 -0.3371297716 0 4.2168978937 -3.0092023853 -0.9958618956 0 0.9391565823 2.2146289908 0.2499310634 0 1.2940798148 2.5099037386 -1.9568089301 0 1.923699737 -2.8157871268 0.4050055512 0 2.7712700056 2.6139370753 2.9880430778 0 -1.8795736662 3.3259801299 -0.3555531048 0 -1.8734576688 1.8362036641 -0.0875944729 0 -0.9486228825 2.4172385127 -1.1662295409 0 -1.3226697409 4.2358187047 0.7227046835 0 -3.0205166034 3.9559241029 -1.1332649782 0 -2.9772578124 0.9519837952 -0.4908914565 0 0.5195396216 2.3938691733 -1.0294963703 0 -3.4316566067 -0.0854477272 0.2099272546 0 2.3658219384 2.1061754509 0.4499361574 0 2.880111243 0.7281790366 0.0724904749 0 2.5747188687 2.3955173184 1.8743497879 0 2.140316935 -0.3987906691 0.4275247797 0 4.0773371163 0.5981425257 -0.6298492783 0 2.5836017977 -1.6627676143 0.0564424612 0 4.5412503191 -0.6672790418 -0.9807344994 0 3.7866269814 -1.7753365145 -0.6397425228 0 0.574008035 -2.9646559908 0.0990826625 0 -0.1273598538 -3.8764354718 0.8841780681 0 -0.0405358953 -2.3027196801 -0.9622983226 0 -1.4652407577 -4.1337315235 0.5960962872 0 -1.3843915118 -2.563955281 -1.2306837992 0 -2.0990509161 -3.4797582219 -0.4607157033 0 -1.360675259 1.5547622437 0.8227877405 0 -1.2459520772 2.2692544978 -2.197050501 0 -2.1350781955 4.5464986311 1.3869035904 0 -0.5567819823 3.7532500017 1.3282717975 0 -0.8920382694 5.1373268375 0.2748249418 0 -3.3658725294 3.3372129557 -1.9628928659 0 -3.8699758796 4.1404124379 -0.4678815235 0 -2.7001979555 4.9174968298 -1.5455304505 0 -3.478083034 1.1562604073 -1.4302830822 0 2.883415504 2.8735994223 -0.1307670898 0 1.2087022601 -0.3064566098 0.9724771973 0 4.6435491398 1.4775700749 -0.9126284004 0 5.4647390268 -0.8025187876 -1.5302209802 0 0.3818410612 -4.3729721254 1.7019190908 0 0.5149691661 -1.6001948791 -1.5708507581 0 -2.0142154417 -4.8426347633 1.2060104697 0 -1.869198269 -2.0468004448 -2.0509772634 0 -3.1428761799 -3.6735325557 -0.6740562133