Gaussian 16 GINC-BELVIS19 VALENTIN Optimization Permethrin-cis/ CONF21 gas EM64L-G16RevC.01 12-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 102 102 708 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C21H20Cl2O3)] C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 371.1288999999997 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9865,-.9046,-.8032;-2.097,-1.182,-2.9667;1.2221,2.4061,1.3026;.5327,2.6343,-.8088;2.5291,-2.3927,.1356;-2.3381,2.7389,.358;-2.0537,1.2673,.2811;-1.0532,2.2054,.9452;-3.376,3.1734,1.3663;-2.3571,3.5692,-.9015;-1.7528,.5883,-.9891;.2818,2.4438,.3516;-2.5129,-.3636,-1.514;2.5749,2.477,.8659;3.0084,1.2449,.1188;2.5328,-.005,.501;3.9127,1.3515,-.9264;2.9523,-1.1393,-.1799;4.3466,.2079,-1.5819;3.8683,-1.038,-1.2213;1.3954,-2.5395,.8902;1.5158,-2.9362,2.2126;.1473,-2.3282,.3215;.3712,-3.1328,2.9717;-.9893,-2.5243,1.0904;-.8817,-2.9246,2.4151;-2.5964,.6532,.9916;-1.0311,2.1299,2.0259;-3.366,2.552,2.2627;-3.2058,4.2059,1.676;-4.3762,3.1152,.9343;-1.6382,3.2511,-1.6491;-3.3512,3.5177,-1.3483;-2.152,4.6155,-.6697;-.8616,.8611,-1.5393;2.7399,3.3686,.2566;3.1505,2.5886,1.7859;1.8322,-.0917,1.3218;4.2678,2.3248,-1.2407;5.0497,.2908,-2.4001;4.1879,-1.9314,-1.741;2.4989,-3.0956,2.6359;.0652,-2.0264,-.7151;.4623,-3.4475,4.0029;-1.9646,-2.3709,.6484;-1.7726,-3.0814,3.0082; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5084666/Gau-20480.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5084666/" chk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/gas/CONF21/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Permethrin-cis/ CONF21 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7232 1.7185 1.3379 1.4233 1.2024 1.36 1.3699 1.5009 1.5102 1.5108 1.5086 1.5239 1.4714 1.0846 1.4803 1.0836 1.0908 1.0913 1.0911 1.0849 1.0911 1.091 1.3264 1.0823 1.5047 1.0924 1.0909 1.3909 1.3862 1.3879 1.0827 1.3878 1.0826 1.3906 1.3824 1.082 1.0819 1.3858 1.3877 1.3874 1.0822 1.3863 1.0827 1.3867 1.082 1.388 1.0817 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 116.6468 118.9524 116.5109 119.9519 115.2539 121.988 112.9685 122.3742 115.2629 121.7368 113.0565 113.9876 123.678 115.4493 121.0971 113.8988 113.1299 112.2312 110.7526 110.4985 107.7161 107.6609 107.8088 113.929 109.1049 110.3686 107.9145 107.6412 107.6741 123.7535 119.4027 116.8424 122.9413 110.133 126.9221 113.9634 123.5107 122.5226 112.6662 110.812 104.3534 110.3558 110.5142 107.8897 120.06 119.9544 119.9589 119.7571 120.1008 120.1405 119.7846 120.1329 120.0757 123.0521 116.4751 120.4591 120.7485 119.8193 119.4171 119.2707 119.6158 121.1112 118.9771 120.1463 120.8528 119.4018 119.6288 120.9676 119.2461 120.202 120.5469 120.298 119.5518 120.15 120.4338 119.5119 120.0524 119.7657 120.1511 120.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 -5.8203 173.528 -68.6515 55.5437 171.4232 18.1656 -163.1757 -106.9832 74.7796 143.856 -2.3916 1.6021 -144.6454 -143.4014 3.7263 0.0473 147.1749 33.9532 154.3788 -86.226 -34.4936 85.932 -154.6728 178.778 -60.7963 58.5989 -34.7219 85.9313 -155.9481 37.5913 158.2446 -83.6348 -178.2119 -57.5587 60.5619 -1.5997 -141.8669 139.9153 -0.3518 -116.9168 63.5336 170.9094 -8.6401 29.7185 -149.8311 152.5674 -28.1167 -135.772 43.5439 4.7719 -175.9122 1.9308 -177.3614 -178.5091 2.1988 -35.8823 145.9961 -160.3284 21.55 80.4194 -97.7022 -179.0426 1.4221 -0.921 179.5436 177.7081 -3.2423 -0.4155 178.6342 -179.9047 1.4882 -0.3695 -178.9766 1.2104 179.7855 -177.8397 0.7353 -179.4007 1.1445 -0.705 179.8402 -0.6495 178.7969 -179.2302 0.2162 -177.768 1.7605 0.4563 179.9849 177.9116 -1.2772 -0.2921 -179.4809 -0.4714 179.6838 -179.9935 0.1617 0.142 -179.3615 179.3278 -0.1757 0.326 179.8127 -179.8302 -0.3435 -0.1602 -179.6473 179.3406 -0.1464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 734 A 708 A 1130 734 2675.9185954332 46 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= 708 RedAO= T EigKep= 1.22D-06 NBF= 708 NBsUse= 706 1.00D-06 EigRej= 9.81D-07 NBFU= 706 Berny optimization. local minimum Step number 26 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00156 0.00421 0.00618 0.00810 0.01055 0.01502 0.01767 0.01909 0.01974 0.02033 0.02052 0.02228 0.02246 0.02249 0.02254 0.02259 0.02260 0.02261 0.02263 0.02266 0.02267 0.02270 0.02274 0.02284 0.02290 0.02336 0.02480 0.02736 0.02933 0.03108 0.03214 0.03690 0.03998 0.04467 0.05556 0.05621 0.05812 0.05933 0.06239 0.06545 0.07152 0.09231 0.10196 0.10800 0.11891 0.12781 0.15287 0.15891 0.15909 0.15969 0.15989 0.15994 0.15998 0.16000 0.16001 0.16002 0.16002 0.16004 0.16013 0.16031 0.16071 0.16279 0.16685 0.17523 0.18420 0.19320 0.21896 0.21948 0.22001 0.22217 0.22926 0.23415 0.23441 0.23803 0.24299 0.24539 0.24784 0.25014 0.25231 0.25935 0.26448 0.27106 0.29077 0.29819 0.31266 0.31441 0.31709 0.32558 0.33334 0.34473 0.34604 0.34674 0.34688 0.34695 0.34717 0.34731 0.34885 0.35349 0.35477 0.35562 0.35612 0.35647 0.35682 0.35727 0.35740 0.35758 0.35771 0.35779 0.35792 0.35824 0.36017 0.36652 0.42097 0.43090 0.43361 0.43486 0.44536 0.47352 0.47580 0.47704 0.47803 0.47961 0.48052 0.48330 0.48958 0.51776 0.57381 0.57737 0.63002 1.02019 1.08546 -2.69619041e-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 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 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 3.31124 3.29841 2.56260 2.73483 2.28812 2.60519 2.61717 2.86067 2.88527 2.86979 2.86600 2.91136 2.78790 2.04860 2.80122 2.04574 2.06541 2.06811 2.06766 2.05462 2.06746 2.06759 2.51612 2.04676 2.85706 2.06218 2.06216 2.63567 2.63610 2.63258 2.04463 2.63503 2.04911 2.63416 2.62907 2.04852 2.04626 2.63003 2.63645 2.63429 2.04679 2.63077 2.04671 2.63437 2.04874 2.63667 2.04471 2.04801 2.02522 2.09226 2.03319 2.09402 2.01334 2.11159 1.98079 2.13914 2.00474 2.12050 1.97325 1.99361 2.14318 2.02566 2.11184 2.00413 1.97091 1.95470 1.92782 1.92295 1.88614 1.88478 1.88541 1.97056 1.90715 1.91985 1.89612 1.88417 1.88388 2.17226 2.06785 2.04306 2.14437 1.92343 2.21532 1.98786 2.15923 2.13609 1.95801 1.91348 1.80970 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0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00009 -0.00010 -0.00011 0.00018 0.00016 -0.00005 -0.00006 -0.00003 -0.00000 -0.00003 -0.00000 0.00004 0.00000 0.00002 -0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00005 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00007 -0.00003 -0.00007 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00005 0.00003 0.00004 0.00005 0.00007 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 3.31122 3.29838 2.56258 2.73481 2.28812 2.60518 2.61716 2.86066 2.88525 2.86980 2.86600 2.91135 2.78790 2.04861 2.80123 2.04574 2.06541 2.06812 2.06766 2.05463 2.06746 2.06759 2.51613 2.04676 2.85706 2.06219 2.06217 2.63567 2.63611 2.63259 2.04464 2.63503 2.04911 2.63415 2.62908 2.04852 2.04627 2.63004 2.63646 2.63428 2.04679 2.63078 2.04671 2.63437 2.04874 2.63667 2.04471 2.04801 2.02523 2.09226 2.03320 2.09403 2.01335 2.11159 1.98077 2.13914 2.00473 2.12052 1.97325 1.99360 2.14315 2.02565 2.11185 2.00413 1.97092 1.95470 1.92782 1.92295 1.88614 1.88478 1.88541 1.97056 1.90715 1.91985 1.89611 1.88417 1.88388 2.17227 2.06785 2.04306 2.14439 1.92343 2.21531 1.98789 2.15921 2.13608 1.95800 1.91349 1.80972 1.93024 1.94142 1.90715 2.09209 2.09880 2.09215 2.08983 2.09751 2.09557 2.09155 2.09551 2.09595 2.13750 2.03729 2.10740 2.10575 2.09169 2.08544 2.07914 2.07820 2.12580 2.04580 2.12538 2.11030 2.08436 2.07542 2.12339 2.07910 2.09623 2.10785 2.09961 2.08586 2.09771 2.10453 2.08293 2.09561 2.08843 2.09885 2.09588 -0.09390 3.03678 -1.27980 0.87194 2.90678 0.53858 -2.65068 -2.33371 0.86988 2.51384 -0.04062 0.01295 -2.54151 -2.50076 0.05082 -0.00420 2.54737 0.58369 2.68697 -1.51454 -0.61303 1.49026 -2.71125 3.12538 -1.05453 1.02715 -0.64780 1.46434 -2.75368 0.60904 2.72119 -1.49684 3.11661 -1.05443 1.01073 -0.00224 -2.46566 2.46936 0.00594 -2.09006 1.04758 2.93226 -0.21329 0.46777 -2.67779 2.54164 -0.61142 -2.50147 0.62866 -0.02634 3.10378 0.02855 -3.10884 -3.10914 0.03666 -0.55567 2.60429 -2.69798 0.46199 1.46255 -1.66067 3.13724 0.02083 -0.02265 -3.13907 3.11786 -0.04372 -0.00536 3.11625 3.12565 0.03360 -0.04109 -3.13315 0.02306 3.13782 -3.09854 0.01622 -3.11087 0.04204 -0.01606 3.13684 -0.01237 3.11759 -3.12723 0.00273 -3.08130 0.05617 -0.00113 3.13634 3.08409 -0.05740 0.00675 -3.13474 -0.00484 3.13904 3.14100 0.00169 -0.00649 -3.13205 3.13500 0.00944 0.00509 3.14031 -3.13881 -0.00359 0.00063 -3.13459 3.12608 -0.00915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000875 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.115079e-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 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7522 1.7454 1.3561 1.4472 1.2108 1.3786 1.3849 1.5138 1.5268 1.5186 1.5166 1.5406 1.4753 1.0841 1.4823 1.0826 1.093 1.0944 1.0942 1.0873 1.0941 1.0941 1.3315 1.0831 1.5119 1.0913 1.0912 1.3947 1.395 1.3931 1.082 1.3944 1.0843 1.3939 1.3912 1.084 1.0828 1.3918 1.3952 1.394 1.0831 1.3921 1.0831 1.394 1.0841 1.3953 1.082 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 116.0367 119.8775 116.493 119.9785 115.3559 120.9852 113.4907 122.5638 114.8632 121.4956 113.0586 114.2253 122.7952 116.0618 120.9993 114.8284 112.9246 111.9958 110.4562 110.1771 108.0677 107.9902 108.0261 112.905 109.2716 109.999 108.6399 107.9549 107.9384 124.4614 118.4793 117.0589 122.8635 110.2046 126.9286 113.8958 123.7147 122.3891 112.1856 109.6343 103.6883 110.5949 111.2345 109.2725 119.8676 120.2519 119.8722 119.7376 120.1783 120.0683 119.8371 120.0636 120.0893 122.4708 116.727 120.7452 120.6504 119.8449 119.487 119.1259 119.0712 121.7996 117.2155 121.7753 120.9122 119.4247 118.9127 121.6622 119.1232 120.1054 120.7714 120.2986 119.5117 120.1896 120.5811 119.3431 120.0695 119.6586 120.2551 120.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 -5.3813 173.9955 -73.3218 49.9644 166.5524 30.8483 -151.8818 -133.7088 49.8436 144.0341 -2.327 0.7436 -145.6175 -143.285 2.9114 -0.2416 145.9547 33.4415 153.9506 -86.7782 -35.1251 85.384 -155.3448 179.0686 -60.4222 58.849 -37.118 83.8998 -157.7756 34.8938 155.9116 -85.7639 178.5672 -60.415 57.9095 -0.1302 -141.2713 141.4813 0.3401 -119.7516 60.022 168.0064 -12.22 26.8026 -153.4238 145.6269 -35.028 -143.3218 36.0233 -1.5097 177.8354 1.6369 -178.1218 -178.1396 2.1016 -31.8396 149.2122 -154.5843 26.4675 83.7951 -95.153 179.7494 1.1931 -1.2984 -179.8547 178.6408 -2.5042 -0.3074 178.5477 179.0889 1.9262 -2.3531 -179.5158 1.322 179.7841 -177.5328 0.9294 -178.2415 2.4074 -0.9214 179.7275 -0.7087 178.624 -179.1763 0.1564 -176.5453 3.2187 -0.0652 179.6989 176.7053 -3.2898 0.3876 -179.6075 -0.2773 179.8542 179.9653 0.0968 -0.372 -179.4529 179.623 0.5421 0.292 179.9267 -179.8404 -0.2057 0.0363 -179.5991 179.1105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0560000953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 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0.1977807 0.1436711 0.1137239 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= 730 730 730 730 730 MxSgAt= 46 MxSgA2= 46. 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= 708 RedAO= T EigKep= 1.05D-06 NBF= 708 NBsUse= 707 1.00D-06 EigRej= 9.02D-07 NBFU= 707 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= 727 727 727 727 727 MxSgAt= 46 MxSgA2= 46. 1 -1.71761776e-01 -5.87941637e-01 -1.13693660e+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 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012250860 -0.004584262 0.006164602 0.004246498 -0.006583226 -0.012295325 -0.000820330 -0.000669547 0.014650360 0.001615101 0.001706450 -0.014668384 0.006274304 -0.010338564 -0.003727211 -0.004399587 0.004892454 -0.000946921 -0.002725702 -0.008898059 -0.000949723 0.006035818 0.001481558 0.006804673 -0.002689703 0.000695458 0.003096526 0.000281738 0.002211912 -0.004032521 0.004247044 0.002318020 0.000736260 -0.010309417 0.000098576 0.002763515 0.003444877 0.004422633 0.002619828 0.011881167 0.003412428 -0.001529103 0.000514421 0.001281787 0.001059455 -0.003473182 0.000168236 0.004725694 0.002205400 0.004746910 -0.001511652 0.002447488 0.005848704 -0.002951035 0.003413012 0.000415903 -0.004017709 0.002441134 -0.003857031 -0.002852753 -0.005753339 -0.000208660 0.004533008 0.004488268 -0.001795057 0.002339233 -0.001497554 0.000714272 -0.005272497 0.000389842 -0.001332445 0.005295634 -0.005192840 0.001190964 -0.002581636 -0.004486418 -0.000783640 0.002749981 -0.000299538 0.000019929 -0.000428911 0.001492622 0.000294988 -0.000492911 0.000297225 -0.001212962 0.001242137 0.000634643 0.002208011 0.000332799 -0.001806024 -0.000172058 -0.001190637 0.002233781 -0.001203284 0.000229703 -0.002262813 -0.000099911 -0.000543393 0.000492946 0.001925182 0.000773216 0.000769583 0.001330484 0.000451133 -0.002156427 0.000003613 -0.000778759 -0.000426375 -0.000198249 0.001378704 -0.000287942 0.000136834 -0.000613978 0.000204413 0.001125473 -0.000355822 0.001053627 0.000109105 -0.001225186 -0.000612135 -0.001413814 0.000383849 0.001332654 0.000274235 -0.000747254 0.001230964 0.000700482 -0.000402282 0.000134135 -0.000528372 0.001525701 -0.001012889 0.000314252 -0.000615164 -0.001339631 -0.000169715 0.000874759 0.014668384 0.003849423 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1958.68997033000 -1958.68997850200 -0.000008171999 -1958.68997847230 0.000000029706 -1958.68997858279 -0.000000110497 -1958.68997859038 -0.000000007587 -1958.68997859150 -0.000000001115 -1958.68997859141 0.000000000082 -1958.68997859139 0.000000000020 -1958.68997859136 0.000000000031 -1958.68997859 9 1.952106320363e+03 -9.896541680072e+03 3.339786345108e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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) PT337665.600S 2023-05-12T20:17:05.000 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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.144024 0.314778 0.068368 -0.166563 0.057359 0.430364 0.439080 -0.336910 -0.272346 -0.604320 -0.949187 -0.564559 -0.212638 -0.085985 0.693080 1.064256 -0.320164 -1.329201 -0.292814 -0.379178 -0.721143 0.180838 0.615077 -0.212249 -0.388913 -0.128723 0.154129 0.176563 0.132554 0.148569 0.148145 0.172751 0.142018 0.146140 0.189172 0.162346 0.180516 0.159722 0.109227 0.126822 0.126578 0.127361 0.151112 0.128225 0.153770 0.121948 -0.00000 -101.57513 -101.57039 -19.17948 -19.16805 -19.12292 -10.31622 -10.29171 -10.24510 -10.24423 -10.24221 -10.21770 -10.21288 -10.20824 -10.20330 -10.19669 -10.18536 -10.18445 -10.18267 -10.18133 -10.18069 -10.18031 -10.17942 -10.17907 -10.17903 -10.17876 -10.16963 -9.48969 -9.48482 -7.25443 -7.24979 -7.24447 -7.24402 -7.23939 -7.23915 -1.12092 -1.08783 -1.03512 -0.92651 -0.90166 -0.87510 -0.86138 -0.84451 -0.79619 -0.77960 -0.76952 -0.75899 -0.75300 -0.73974 -0.72118 -0.70712 -0.66326 -0.64552 -0.62503 -0.61489 -0.59842 -0.59001 -0.56663 -0.55668 -0.55313 -0.52734 -0.51779 -0.50593 -0.49953 -0.49332 -0.48438 -0.48232 -0.47676 -0.47478 -0.46494 -0.45472 -0.44774 -0.44646 -0.44128 -0.43662 -0.42821 -0.42040 -0.41345 -0.41225 -0.40609 -0.40575 -0.39701 -0.39242 -0.38359 -0.38074 -0.37264 -0.36529 -0.36477 -0.36182 -0.35087 -0.34909 -0.33833 -0.33441 -0.32996 -0.32364 -0.32092 -0.30593 -0.29361 -0.26907 -0.26192 -0.25807 -0.25202 -0.23070 -0.03432 -0.03199 -0.02382 -0.01987 -0.01640 -0.01198 -0.00662 -0.00356 0.00553 0.00735 0.01399 0.01838 0.01878 0.02407 0.02687 0.03108 0.03494 0.03820 0.04330 0.04421 0.04894 0.04939 0.05656 0.05736 0.06166 0.06327 0.06889 0.07243 0.07562 0.07754 0.08053 0.08600 0.08674 0.09185 0.09279 0.09798 0.10179 0.10596 0.10674 0.11186 0.11411 0.11458 0.11720 0.11886 0.12057 0.12066 0.12648 0.12892 0.13166 0.13274 0.13594 0.13690 0.14023 0.14197 0.14361 0.14527 0.15046 0.15187 0.15598 0.15843 0.16138 0.16440 0.16546 0.16963 0.17209 0.17439 0.17634 0.17922 0.18168 0.18491 0.18599 0.18862 0.19205 0.19650 0.19879 0.19933 0.20203 0.20302 0.20611 0.20800 0.21007 0.21150 0.21512 0.21751 0.22251 0.22488 0.22668 0.22985 0.23097 0.23258 0.23493 0.23591 0.23903 0.24134 0.24450 0.24717 0.24810 0.24866 0.25126 0.25330 0.25675 0.25824 0.26128 0.26382 0.26523 0.26836 0.26987 0.27354 0.27484 0.27638 0.27859 0.28299 0.28611 0.28816 0.29121 0.29299 0.29773 0.29914 0.30665 0.30815 0.30974 0.31672 0.31892 0.32219 0.32639 0.33001 0.33363 0.33652 0.33894 0.34338 0.34616 0.34969 0.35074 0.35904 0.36244 0.36508 0.36866 0.37172 0.37568 0.37847 0.38593 0.38999 0.39240 0.39533 0.40099 0.40694 0.41546 0.42015 0.42406 0.44136 0.44284 0.44676 0.45433 0.46095 0.46339 0.46693 0.47017 0.48144 0.48801 0.49572 0.49664 0.49922 0.50781 0.51041 0.51866 0.52726 0.53020 0.53851 0.54043 0.54276 0.55194 0.55469 0.55829 0.56168 0.56800 0.56890 0.57274 0.57689 0.58012 0.58527 0.59231 0.59766 0.59970 0.60315 0.60892 0.61860 0.62125 0.62136 0.63099 0.63261 0.63841 0.64637 0.64799 0.65067 0.65637 0.66089 0.66832 0.66968 0.67715 0.67847 0.68587 0.68713 0.69126 0.69287 0.69544 0.69932 0.70290 0.70814 0.71327 0.71492 0.71626 0.72390 0.72795 0.72951 0.73804 0.73814 0.74625 0.74866 0.75104 0.75530 0.76327 0.76862 0.76937 0.77733 0.78150 0.78536 0.78935 0.79252 0.79937 0.80263 0.81151 0.81564 0.82643 0.83020 0.83429 0.83912 0.84405 0.84827 0.85369 0.85583 0.86670 0.87054 0.88363 0.88477 0.89209 0.89555 0.89769 0.91148 0.91648 0.92294 0.93333 0.93796 0.94319 0.94441 0.95300 0.96141 0.96349 0.97042 0.97536 0.97828 0.98770 0.99768 1.00256 1.00590 1.01363 1.02219 1.03155 1.03564 1.04515 1.04987 1.05261 1.05819 1.05848 1.07321 1.07559 1.08068 1.08784 1.09277 1.10569 1.11071 1.11542 1.12155 1.13110 1.14061 1.14523 1.16024 1.16679 1.18477 1.18697 1.19850 1.21555 1.22207 1.22558 1.24884 1.26249 1.28164 1.28628 1.29839 1.31306 1.31890 1.32169 1.33407 1.33911 1.34749 1.35730 1.36691 1.38981 1.39362 1.40046 1.40637 1.42065 1.42797 1.44709 1.45573 1.46370 1.47261 1.48267 1.48757 1.49498 1.51075 1.51563 1.51885 1.52459 1.52885 1.53694 1.54692 1.55545 1.55840 1.57027 1.57440 1.57870 1.58218 1.58727 1.59143 1.59793 1.60494 1.61154 1.61972 1.63187 1.63644 1.64133 1.65128 1.65939 1.66322 1.66994 1.67330 1.67801 1.68390 1.69096 1.69606 1.70542 1.70927 1.71925 1.72564 1.73015 1.73670 1.74327 1.74963 1.75202 1.76144 1.76700 1.77486 1.79316 1.80343 1.80893 1.81465 1.82773 1.83867 1.83941 1.85125 1.86640 1.86937 1.88125 1.88749 1.90243 1.91102 1.91893 1.92108 1.92511 1.92670 1.93494 1.93957 1.94938 1.95065 1.95626 1.97064 1.97574 1.98390 1.99087 1.99944 2.00343 2.00697 2.01210 2.02029 2.02654 2.03465 2.04183 2.04480 2.06226 2.06658 2.07625 2.09860 2.10728 2.11138 2.12169 2.13079 2.14634 2.15636 2.16755 2.18077 2.20231 2.22055 2.22475 2.23401 2.24054 2.26783 2.27940 2.28388 2.29888 2.31522 2.32360 2.33372 2.34031 2.34527 2.36006 2.36454 2.39421 2.40354 2.40834 2.41345 2.42414 2.43071 2.44177 2.46993 2.47727 2.48304 2.49451 2.50207 2.51476 2.51717 2.52402 2.53197 2.53884 2.54516 2.55630 2.59564 2.60698 2.61418 2.62466 2.63407 2.64125 2.64675 2.65319 2.65941 2.66539 2.67468 2.68883 2.70531 2.70874 2.72157 2.72409 2.73114 2.73806 2.74935 2.75396 2.75510 2.75716 2.76640 2.77527 2.78078 2.79065 2.79976 2.80904 2.81257 2.82106 2.82440 2.83305 2.83774 2.85149 2.85537 2.85937 2.87013 2.87483 2.88685 2.89003 2.90364 2.90563 2.91744 2.93014 2.93812 2.95752 2.96801 2.97925 2.98398 2.98989 2.99996 3.02031 3.03366 3.04371 3.07291 3.08672 3.09764 3.10919 3.12222 3.12900 3.14512 3.16473 3.16881 3.17718 3.19204 3.19702 3.20543 3.23578 3.26067 3.27749 3.28892 3.33302 3.35328 3.36713 3.38212 3.39058 3.40156 3.40739 3.44862 3.45887 3.52788 3.54779 3.55512 3.58095 3.60597 3.61532 3.62017 3.65315 3.67849 3.69088 3.71183 3.73158 3.78163 3.80477 3.82458 3.83950 3.84555 3.86045 3.99067 3.99726 4.00796 4.03134 4.03713 4.10734 4.12038 4.14311 4.15653 4.16300 4.17850 4.18514 4.25748 4.30385 4.32443 4.53516 4.55893 4.84657 4.85393 5.10944 5.14400 5.15938 5.30370 5.42319 5.44976 5.65106 5.89124 5.90885 9.79000 9.81793 23.54141 23.60284 23.63017 23.79756 23.83870 23.85980 23.87866 23.94497 23.95174 23.95578 23.96963 23.98706 23.99095 24.00388 24.07531 24.07880 24.09469 24.10455 24.18876 24.19213 24.19696 25.92969 25.94085 26.00549 26.14426 26.65489 26.68453 49.92259 49.98912 50.03736 215.78824 215.81747 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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.164303 0.277773 0.064427 -0.176261 0.049641 0.317564 0.473678 -0.257631 -0.287526 -0.597845 -1.215360 -0.618348 0.052964 -0.036194 0.722859 0.853025 -0.394204 -1.337467 -0.290249 -0.128825 -0.801795 -0.076438 0.341845 -0.081570 0.160567 -0.176403 0.159458 0.177016 0.135673 0.150898 0.150142 0.169697 0.145321 0.146463 0.193332 0.167623 0.184673 0.149361 0.113388 0.130271 0.129367 0.129229 0.163824 0.129923 0.148716 0.123094 -0.00000 -1.35870274e-01 -7.36330394e-01 -1.05997260e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3453 -1.8716 -2.6942 3.2986 -164.2061 -163.9764 -163.8010 -1.0262 7.9411 -3.0561 -0.2116 0.0181 0.1935 -1.0262 7.9411 -3.0561 -28.6409 -33.5427 10.6844 7.1207 -30.6970 -2.2914 12.5190 9.3533 -29.1046 -9.7982 -7250.1581 -4688.0700 -2234.0465 4.1922 101.2736 -110.0491 -40.1865 10.5495 2.4432 -1904.5920 -1483.3503 -1102.1354 -43.3986 -11.7312 4.5404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1958.6899786 9.54E-9 3.766E-6 1.4468984,-0.5963314,-0.8505671,-0.3019261,-6.2066933,-0.6512916 C01 [X(C21H20Cl2O3)] -0.04003 0.9159548 0.9184822 0.000003576 0.000004097 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0687,-1.0023,-.77;-2.2867,-1.1283,-3.0945;1.2369,2.4936,1.1477;.4357,2.5347,-.9602;2.734,-2.3325,.5173;-2.376,2.7281,.3921;-2.1135,1.2439,.2516;-1.0542,2.1562,.8991;-3.3615,3.1426,1.4706;-2.4235,3.6094,-.8413;-1.8805,.5989,-1.0546;.2424,2.4155,.2291;-2.6401,-.3693,-1.563;2.58,2.6099,.6216;3.0766,1.3095,.0316;2.6497,.0952,.5688;3.9772,1.3196,-1.0337;3.1049,-1.1014,.0197;4.4515,.1155,-1.5526;4.0146,-1.1004,-1.0364;1.4894,-2.4933,1.1031;1.4401,-3.1736,2.3163;.3206,-2.0621,.4752;.2045,-3.4252,2.9106;-.9069,-2.3134,1.082;-.9713,-2.9941,2.2983;-2.6321,.6192,.9699;-.961,2.0536,1.9727;-3.3182,2.4822,2.3404;-3.1527,4.1625,1.808;-4.3826,3.1181,1.0783;-1.6973,3.3195,-1.5967;-3.424,3.5611,-1.2812;-2.2264,4.6497,-.5656;-1.0391,.9295,-1.6511;2.6144,3.4071,-.1229;3.1731,2.902,1.4898;1.9495,.0815,1.3935;4.293,2.2612,-1.469;5.1486,.1231,-2.3828;4.3538,-2.0464,-1.4396;2.3672,-3.498,2.7728;.3738,-1.5394,-.4719;.1643,-3.9571,3.8544;-1.8162,-1.9885,.5938;-1.9316,-3.1911,2.7604; Gaussian 16 GINC-BELVIS19 VALENTIN Optimization Permethrin-cis/ CONF21 gas EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0687,-1.0023,-.77;-2.2867,-1.1283,-3.0945;1.2369,2.4936,1.1477;.4357,2.5347,-.9602;2.734,-2.3325,.5173;-2.376,2.7281,.3921;-2.1135,1.2439,.2516;-1.0542,2.1562,.8991;-3.3615,3.1426,1.4706;-2.4235,3.6094,-.8413;-1.8805,.5989,-1.0546;.2424,2.4155,.2291;-2.6401,-.3693,-1.563;2.58,2.6099,.6216;3.0766,1.3095,.0316;2.6497,.0952,.5688;3.9772,1.3196,-1.0337;3.1049,-1.1014,.0197;4.4515,.1155,-1.5526;4.0146,-1.1004,-1.0364;1.4894,-2.4933,1.1031;1.4401,-3.1736,2.3163;.3206,-2.0621,.4752;.2045,-3.4252,2.9106;-.9069,-2.3134,1.082;-.9713,-2.9941,2.2983;-2.6321,.6192,.9699;-.961,2.0536,1.9727;-3.3182,2.4822,2.3404;-3.1527,4.1625,1.808;-4.3826,3.1181,1.0783;-1.6973,3.3195,-1.5967;-3.424,3.5611,-1.2812;-2.2264,4.6497,-.5656;-1.0391,.9295,-1.6511;2.6144,3.4071,-.1229;3.1731,2.902,1.4898;1.9495,.0815,1.3935;4.293,2.2612,-1.469;5.1486,.1231,-2.3828;4.3538,-2.0464,-1.4396;2.3672,-3.498,2.7728;.3738,-1.5394,-.4719;.1643,-3.9571,3.8544;-1.8162,-1.9885,.5938;-1.9316,-3.1911,2.7604; Optimization Permethrin-cis/ CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/gas/CONF21/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7522 1.7454 1.3561 1.4472 1.2108 1.3786 1.3849 1.5138 1.5268 1.5186 1.5166 1.5406 1.4753 1.0841 1.4823 1.0826 1.093 1.0944 1.0942 1.0873 1.0941 1.0941 1.3315 1.0831 1.5119 1.0913 1.0912 1.3947 1.395 1.3931 1.082 1.3944 1.0843 1.3939 1.3912 1.084 1.0828 1.3918 1.3952 1.394 1.0831 1.3921 1.0831 1.394 1.0841 1.3953 1.082 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 116.0367 119.8775 116.493 119.9785 115.3559 120.9852 113.4907 122.5638 114.8632 121.4956 113.0586 114.2253 122.7952 116.0618 120.9993 114.8284 112.9246 111.9958 110.4562 110.1771 108.0677 107.9902 108.0261 112.905 109.2716 109.999 108.6399 107.9549 107.9384 124.4614 118.4793 117.0589 122.8635 110.2046 126.9286 113.8958 123.7147 122.3891 112.1856 109.6343 103.6883 110.5949 111.2345 109.2725 119.8676 120.2519 119.8722 119.7376 120.1783 120.0683 119.8371 120.0636 120.0893 122.4708 116.727 120.7452 120.6504 119.8449 119.487 119.1259 119.0712 121.7996 117.2155 121.7753 120.9122 119.4247 118.9127 121.6622 119.1232 120.1054 120.7714 120.2986 119.5117 120.1896 120.5811 119.3431 120.0695 119.6586 120.2551 120.0853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 -5.3813 173.9955 -73.3218 49.9644 166.5524 30.8483 -151.8818 -133.7088 49.8436 144.0341 -2.327 0.7436 -145.6175 -143.285 2.9114 -0.2416 145.9547 33.4415 153.9506 -86.7782 -35.1251 85.384 -155.3448 179.0686 -60.4222 58.849 -37.118 83.8998 -157.7756 34.8938 155.9116 -85.7639 178.5672 -60.415 57.9095 -0.1302 -141.2713 141.4813 0.3401 -119.7516 60.022 168.0064 -12.22 26.8026 -153.4238 145.6269 -35.028 -143.3218 36.0233 -1.5097 177.8354 1.6369 -178.1218 -178.1396 2.1016 -31.8396 149.2122 -154.5843 26.4675 83.7951 -95.153 179.7494 1.1931 -1.2984 -179.8547 178.6408 -2.5042 -0.3074 178.5477 179.0889 1.9262 -2.3531 -179.5158 1.322 179.7841 -177.5328 0.9294 -178.2415 2.4074 -0.9214 179.7275 -0.7087 178.624 -179.1763 0.1564 -176.5453 3.2187 -0.0652 179.6989 176.7053 -3.2898 0.3876 -179.6075 -0.2773 179.8542 179.9653 0.0968 -0.372 -179.4529 179.623 0.5421 0.292 179.9267 -179.8404 -0.2057 0.0363 -179.5991 179.1105 -0.5249 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00154 0.00180 0.00247 0.00253 0.00485 0.01271 0.01615 0.01686 0.01740 0.01756 0.01766 0.01768 0.01860 0.01979 0.02039 0.02060 0.02130 0.02176 0.02254 0.02307 0.02353 0.02384 0.02506 0.02597 0.02730 0.02883 0.02911 0.02962 0.02990 0.03020 0.03272 0.03541 0.03850 0.04473 0.04486 0.04596 0.04712 0.05225 0.05725 0.05981 0.06293 0.06343 0.07252 0.09073 0.09922 0.10669 0.10762 0.10828 0.11229 0.11440 0.11716 0.11906 0.12019 0.12174 0.12185 0.12387 0.12428 0.12568 0.12855 0.13716 0.14165 0.14720 0.15197 0.15743 0.16137 0.16927 0.17665 0.18167 0.18245 0.18520 0.18902 0.19185 0.19392 0.19624 0.20098 0.21416 0.21734 0.21845 0.22240 0.22379 0.23267 0.24105 0.25488 0.26539 0.26679 0.28026 0.29407 0.29597 0.30144 0.30404 0.31712 0.32532 0.32902 0.33025 0.33043 0.33237 0.33436 0.33650 0.33806 0.34073 0.34339 0.35160 0.35334 0.35371 0.35413 0.35502 0.35579 0.35675 0.35809 0.35878 0.35946 0.36002 0.36037 0.36264 0.36940 0.39036 0.39966 0.41002 0.41434 0.43342 0.46105 0.46230 0.46508 0.46662 0.46854 0.48499 0.50806 0.52004 0.62074 0.83732 1.20135 Angle between quadratic step and forces= 74.71 degrees. 1 2 0.00021113 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.31124 3.29841 2.56260 2.73483 2.28812 2.60519 2.61717 2.86067 2.88527 2.86979 2.86600 2.91136 2.78790 2.04860 2.80122 2.04574 2.06541 2.06811 2.06766 2.05462 2.06746 2.06759 2.51612 2.04676 2.85706 2.06218 2.06216 2.63567 2.63610 2.63258 2.04463 2.63503 2.04911 2.63416 2.62907 2.04852 2.04626 2.63003 2.63645 2.63429 2.04679 2.63077 2.04671 2.63437 2.04874 2.63667 2.04471 2.04801 2.02522 2.09226 2.03319 2.09402 2.01334 2.11159 1.98079 2.13914 2.00474 2.12050 1.97325 1.99361 2.14318 2.02566 2.11184 2.00413 1.97091 1.95470 1.92782 1.92295 1.88614 1.88478 1.88541 1.97056 1.90715 1.91985 1.89612 1.88417 1.88388 2.17226 2.06785 2.04306 2.14437 1.92343 2.21532 1.98786 2.15923 2.13609 1.95801 1.91348 1.80970 1.93025 1.94141 1.90716 2.09208 2.09879 2.09216 2.08982 2.09751 2.09559 2.09155 2.09551 2.09595 2.13752 2.03727 2.10740 2.10575 2.09169 2.08544 2.07914 2.07818 2.12580 2.04580 2.12538 2.11032 2.08435 2.07542 2.12341 2.07909 2.09623 2.10786 2.09961 2.08587 2.09770 2.10454 2.08293 2.09561 2.08844 2.09885 2.09588 -0.09392 3.03679 -1.27971 0.87204 2.90689 0.53840 -2.65084 -2.33366 0.86993 2.51387 -0.04061 0.01298 -2.54150 -2.50080 0.05081 -0.00422 2.54739 0.58366 2.68694 -1.51457 -0.61305 1.49023 -2.71128 3.12534 -1.05457 1.02711 -0.64783 1.46433 -2.75370 0.60901 2.72117 -1.49686 3.11659 -1.05444 1.01071 -0.00227 -2.46565 2.46931 0.00594 -2.09006 1.04758 2.93226 -0.21328 0.46779 -2.67775 2.54167 -0.61135 -2.50144 0.62872 -0.02635 3.10381 0.02857 -3.10881 -3.10912 0.03668 -0.55571 2.60424 -2.69801 0.46194 1.46250 -1.66073 3.13722 0.02082 -0.02266 -3.13906 3.11787 -0.04371 -0.00536 3.11624 3.12569 0.03362 -0.04107 -3.13314 0.02307 3.13782 -3.09853 0.01622 -3.11090 0.04202 -0.01608 3.13684 -0.01237 3.11758 -3.12722 0.00273 -3.08130 0.05618 -0.00114 3.13634 3.08409 -0.05742 0.00676 -3.13474 -0.00484 3.13905 3.14099 0.00169 -0.00649 -3.13204 3.13501 0.00946 0.00510 3.14031 -3.13881 -0.00359 0.00063 -3.13460 3.12607 -0.00916 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00008 0.00005 0.00003 -0.00003 -0.00008 -0.00002 -0.00007 0.00001 -0.00004 -0.00002 -0.00003 -0.00000 -0.00001 0.00007 0.00008 0.00008 0.00009 0.00011 0.00012 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00006 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00005 0.00003 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00005 -0.00010 -0.00012 -0.00013 0.00022 0.00020 -0.00008 -0.00008 -0.00006 -0.00001 -0.00005 0.00000 0.00003 -0.00000 0.00002 -0.00002 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 0.00014 0.00013 0.00014 0.00014 0.00013 0.00014 0.00014 0.00013 0.00014 0.00001 -0.00002 0.00005 0.00002 0.00010 0.00008 0.00010 0.00008 0.00005 0.00003 -0.00003 -0.00008 -0.00002 -0.00007 0.00001 -0.00004 -0.00002 -0.00003 -0.00000 -0.00001 0.00007 0.00008 0.00008 0.00009 0.00011 0.00012 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00006 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00005 0.00003 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 3.31123 3.29838 2.56256 2.73479 2.28813 2.60518 2.61715 2.86067 2.88525 2.86980 2.86600 2.91134 2.78789 2.04861 2.80124 2.04574 2.06541 2.06812 2.06766 2.05463 2.06746 2.06759 2.51613 2.04676 2.85707 2.06219 2.06217 2.63567 2.63611 2.63259 2.04464 2.63502 2.04911 2.63414 2.62908 2.04852 2.04627 2.63004 2.63646 2.63428 2.04679 2.63078 2.04671 2.63438 2.04874 2.63667 2.04471 2.04801 2.02523 2.09225 2.03320 2.09404 2.01336 2.11159 1.98076 2.13914 2.00473 2.12053 1.97325 1.99360 2.14315 2.02566 2.11185 2.00413 1.97091 1.95470 1.92782 1.92294 1.88614 1.88479 1.88542 1.97056 1.90716 1.91985 1.89611 1.88417 1.88388 2.17227 2.06785 2.04306 2.14438 1.92344 2.21530 1.98789 2.15920 2.13608 1.95800 1.91349 1.80973 1.93023 1.94142 1.90714 2.09209 2.09880 2.09215 2.08983 2.09752 2.09556 2.09156 2.09550 2.09595 2.13748 2.03730 2.10740 2.10575 2.09169 2.08543 2.07913 2.07821 2.12579 2.04580 2.12539 2.11030 2.08436 2.07543 2.12339 2.07910 2.09623 2.10785 2.09961 2.08586 2.09771 2.10453 2.08293 2.09561 2.08843 2.09885 2.09588 -0.09392 3.03675 -1.27981 0.87192 2.90676 0.53863 -2.65064 -2.33374 0.86985 2.51381 -0.04062 0.01293 -2.54150 -2.50076 0.05081 -0.00420 2.54737 0.58376 2.68705 -1.51446 -0.61295 1.49033 -2.71118 3.12544 -1.05446 1.02722 -0.64769 1.46446 -2.75356 0.60915 2.72130 -1.49672 3.11672 -1.05432 1.01085 -0.00226 -2.46567 2.46936 0.00595 -2.08996 1.04767 2.93236 -0.21320 0.46784 -2.67772 2.54164 -0.61143 -2.50146 0.62866 -0.02634 3.10378 0.02855 -3.10884 -3.10913 0.03667 -0.55563 2.60433 -2.69793 0.46203 1.46261 -1.66061 3.13724 0.02083 -0.02265 -3.13906 3.11788 -0.04371 -0.00535 3.11625 3.12563 0.03358 -0.04111 -3.13316 0.02305 3.13782 -3.09855 0.01622 -3.11085 0.04205 -0.01605 3.13685 -0.01237 3.11760 -3.12723 0.00274 -3.08129 0.05617 -0.00112 3.13634 3.08408 -0.05741 0.00674 -3.13474 -0.00484 3.13904 3.14100 0.00170 -0.00648 -3.13204 3.13501 0.00945 0.00509 3.14030 -3.13881 -0.00359 0.00063 -3.13459 3.12608 -0.00915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001075 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.041078e-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 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7522 1.7454 1.3561 1.4472 1.2108 1.3786 1.3849 1.5138 1.5268 1.5186 1.5166 1.5406 1.4753 1.0841 1.4823 1.0826 1.093 1.0944 1.0942 1.0873 1.0941 1.0941 1.3315 1.0831 1.5119 1.0913 1.0912 1.3947 1.395 1.3931 1.082 1.3944 1.0843 1.3939 1.3912 1.084 1.0828 1.3918 1.3952 1.394 1.0831 1.3921 1.0831 1.394 1.0841 1.3953 1.082 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 116.0367 119.8775 116.493 119.9785 115.3559 120.9852 113.4907 122.5638 114.8632 121.4956 113.0586 114.2253 122.7952 116.0618 120.9993 114.8284 112.9246 111.9958 110.4562 110.1771 108.0677 107.9902 108.0261 112.905 109.2716 109.999 108.6399 107.9549 107.9384 124.4614 118.4793 117.0589 122.8635 110.2046 126.9286 113.8958 123.7147 122.3891 112.1856 109.6343 103.6883 110.5949 111.2345 109.2725 119.8676 120.2519 119.8722 119.7376 120.1783 120.0683 119.8371 120.0636 120.0893 122.4708 116.727 120.7452 120.6504 119.8449 119.487 119.1259 119.0712 121.7996 117.2155 121.7753 120.9122 119.4247 118.9127 121.6622 119.1232 120.1054 120.7714 120.2986 119.5117 120.1896 120.5811 119.3431 120.0695 119.6586 120.2551 120.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 -5.3813 173.9955 -73.3218 49.9644 166.5524 30.8483 -151.8818 -133.7088 49.8436 144.0341 -2.327 0.7436 -145.6175 -143.285 2.9114 -0.2416 145.9547 33.4415 153.9506 -86.7782 -35.1251 85.384 -155.3448 179.0686 -60.4222 58.849 -37.118 83.8998 -157.7756 34.8938 155.9116 -85.7639 178.5672 -60.415 57.9095 -0.1302 -141.2713 141.4813 0.3401 -119.7516 60.022 168.0064 -12.22 26.8026 -153.4238 145.6269 -35.028 -143.3218 36.0233 -1.5097 177.8354 1.6369 -178.1218 -178.1396 2.1016 -31.8396 149.2122 -154.5843 26.4675 83.7951 -95.153 179.7494 1.1931 -1.2984 -179.8547 178.6408 -2.5042 -0.3074 178.5477 179.0889 1.9262 -2.3531 -179.5158 1.322 179.7841 -177.5328 0.9294 -178.2415 2.4074 -0.9214 179.7275 -0.7087 178.624 -179.1763 0.1564 -176.5453 3.2187 -0.0652 179.6989 176.7053 -3.2898 0.3876 -179.6075 -0.2773 179.8542 179.9653 0.0968 -0.372 -179.4529 179.623 0.5421 0.292 179.9267 -179.8404 -0.2057 0.0363 -179.5991 179.1105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2646.0145345790 46 46 46 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 -0.0554985695 0.000000 2.931668 0.000000 6.636896 6.597746 0.000000 5.730307 5.038258 2.255434 0.000000 7.050021 6.300994 5.092152 5.581613 0.000000 4.258156 5.199617 3.698460 3.125988 7.192826 0.000000 3.148340 4.105297 3.686409 3.103704 6.029801 1.513800 0.000000 4.674301 5.315580 2.329113 2.412505 5.885931 1.526819 1.540627 0.000000 4.764556 6.343171 4.655162 4.549430 8.248665 1.518627 2.578535 2.573577 0.000000 4.896906 5.247959 4.312683 3.056813 7.984409 1.516624 2.624140 2.648689 2.538203 0.000000 2.726373 2.703549 4.261253 3.020117 5.688306 2.621482 1.475293 2.631514 3.878249 3.066529 0.000000 5.591529 5.477310 1.356068 1.210819 5.369724 2.642018 2.631206 1.482343 3.880497 3.110970 3.074842 0.000000 1.752235 1.745442 5.529506 4.272852 6.087952 3.672305 2.484417 3.867151 4.696411 4.049370 1.331473 4.390391 0.000000 7.693511 7.174130 1.447212 2.665651 4.945890 4.962708 4.902206 3.672947 6.025474 5.307899 5.172029 2.378281 6.395151 0.000000 7.552662 6.669370 2.456150 3.075590 3.690148 5.645650 5.195161 4.305035 6.846952 6.025168 5.124230 3.048773 6.167863 1.511891 0.000000 6.937805 6.267702 2.843155 3.631852 2.429702 5.676291 4.909914 4.251512 6.799568 6.330425 4.838501 3.360620 5.722083 2.516219 1.394739 0.000000 8.378359 7.033859 3.694074 3.744825 4.157989 6.661774 6.225225 5.454387 7.965616 6.800617 5.901860 4.091945 6.849924 2.521270 1.394961 2.414394 0.000000 7.217575 6.226393 4.205535 4.615865 1.378608 6.696557 5.725841 5.355699 7.869650 7.314091 5.375765 4.539417 6.003855 3.796323 2.411143 1.393101 2.780676 0.000000 8.628749 7.023335 4.825101 4.725483 3.636857 7.564543 6.901237 6.363046 8.907676 7.744601 6.369885 5.116750 7.108189 3.801585 2.413671 2.783405 1.394398 2.401345 0.000000 8.088286 6.628945 5.040183 5.101781 2.360538 7.585362 6.686390 6.328075 8.871052 7.979291 6.135130 5.309653 6.715482 4.309697 2.797864 2.422655 2.420304 1.393936 1.391245 0.000000 6.051777 5.808828 4.993525 5.536111 1.384948 6.535273 5.260437 5.303709 7.445137 7.505612 5.057018 5.139555 5.354720 5.240645 4.257795 2.886569 5.029268 2.391833 4.757387 3.590927 0.000000 6.677283 6.881058 5.790037 6.658010 2.370253 7.286633 6.033636 6.052825 7.979058 8.420593 6.051494 6.085118 6.289790 6.133594 5.291168 3.899014 6.152114 3.512800 5.903826 4.708220 1.391753 0.000000 4.683922 4.518015 4.695422 4.817104 2.428887 5.497690 4.111462 4.456895 6.452755 6.436530 3.776992 4.485048 3.973125 5.191798 4.377283 3.176114 5.204211 2.980397 5.091014 4.105602 1.395151 2.424546 0.000000 6.138186 6.895187 6.261486 7.110371 3.649734 7.131959 5.851800 6.064852 7.610935 8.394544 6.021899 6.426934 6.119152 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0.1977807 0.1436711 0.1137239 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= 708 RedAO= T EigKep= 1.05D-06 NBF= 708 NBsUse= 707 1.00D-06 EigRej= 9.02D-07 NBFU= 707 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= 727 727 727 727 727 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.68997859171 -1958.68997859163 0.000000000076 -1958.68997859 2 1.952106319773e+03 -9.896541679709e+03 3.339786345335e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14192 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.35% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.17D-14 1.00D-09 XBig12= 2.95D+02 5.59D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.17D-14 1.00D-09 XBig12= 7.22D+01 1.71D+00. 138 vectors produced by pass 2 Test12= 6.17D-14 1.00D-09 XBig12= 6.02D-01 4.38D-02. 138 vectors produced by pass 3 Test12= 6.17D-14 1.00D-09 XBig12= 2.46D-03 3.33D-03. 138 vectors produced by pass 4 Test12= 6.17D-14 1.00D-09 XBig12= 7.05D-06 3.15D-04. 131 vectors produced by pass 5 Test12= 6.17D-14 1.00D-09 XBig12= 1.49D-08 7.80D-06. 53 vectors produced by pass 6 Test12= 6.17D-14 1.00D-09 XBig12= 1.91D-11 3.05D-07. 3 vectors produced by pass 7 Test12= 6.17D-14 1.00D-09 XBig12= 2.26D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 877 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.665 -17.891 290.263 24.669 -13.140 256.845 409.365 -29.440 434.176 35.408 -25.451 425.631 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT160535.300S 2023-05-13T01:57:42.000 -101.57513 -101.57039 -19.17948 -19.16805 -19.12292 -10.31622 -10.29171 -10.24510 -10.24423 -10.24221 -10.21770 -10.21288 -10.20824 -10.20330 -10.19669 -10.18536 -10.18445 -10.18267 -10.18133 -10.18069 -10.18031 -10.17942 -10.17907 -10.17903 -10.17876 -10.16963 -9.48969 -9.48482 -7.25443 -7.24979 -7.24447 -7.24402 -7.23939 -7.23915 -1.12092 -1.08783 -1.03512 -0.92651 -0.90166 -0.87510 -0.86138 -0.84451 -0.79619 -0.77960 -0.76952 -0.75899 -0.75300 -0.73974 -0.72118 -0.70712 -0.66326 -0.64552 -0.62503 -0.61489 -0.59842 -0.59001 -0.56663 -0.55668 -0.55313 -0.52734 -0.51779 -0.50593 -0.49953 -0.49332 -0.48438 -0.48232 -0.47676 -0.47478 -0.46494 -0.45472 -0.44774 -0.44646 -0.44128 -0.43662 -0.42821 -0.42040 -0.41345 -0.41225 -0.40609 -0.40575 -0.39701 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1.70542 1.70927 1.71925 1.72564 1.73015 1.73670 1.74327 1.74963 1.75202 1.76144 1.76700 1.77486 1.79316 1.80343 1.80893 1.81465 1.82773 1.83867 1.83941 1.85125 1.86640 1.86937 1.88125 1.88749 1.90243 1.91102 1.91893 1.92108 1.92511 1.92670 1.93494 1.93957 1.94938 1.95065 1.95626 1.97064 1.97574 1.98390 1.99087 1.99944 2.00343 2.00697 2.01210 2.02029 2.02654 2.03465 2.04183 2.04480 2.06226 2.06658 2.07625 2.09860 2.10728 2.11138 2.12169 2.13079 2.14634 2.15636 2.16755 2.18077 2.20231 2.22055 2.22475 2.23401 2.24054 2.26783 2.27940 2.28388 2.29888 2.31522 2.32360 2.33372 2.34031 2.34527 2.36006 2.36454 2.39421 2.40354 2.40834 2.41345 2.42414 2.43071 2.44177 2.46993 2.47727 2.48304 2.49451 2.50207 2.51476 2.51717 2.52402 2.53197 2.53884 2.54516 2.55630 2.59564 2.60698 2.61418 2.62466 2.63407 2.64125 2.64675 2.65319 2.65941 2.66539 2.67468 2.68883 2.70531 2.70874 2.72157 2.72409 2.73114 2.73806 2.74935 2.75396 2.75510 2.75716 2.76640 2.77527 2.78078 2.79065 2.79976 2.80904 2.81257 2.82106 2.82440 2.83305 2.83774 2.85149 2.85537 2.85937 2.87013 2.87483 2.88685 2.89003 2.90364 2.90563 2.91744 2.93014 2.93812 2.95752 2.96801 2.97925 2.98398 2.98989 2.99996 3.02031 3.03366 3.04371 3.07291 3.08672 3.09764 3.10919 3.12222 3.12900 3.14512 3.16473 3.16881 3.17718 3.19204 3.19702 3.20543 3.23578 3.26067 3.27749 3.28892 3.33302 3.35328 3.36713 3.38212 3.39058 3.40156 3.40739 3.44862 3.45887 3.52788 3.54779 3.55512 3.58095 3.60597 3.61532 3.62017 3.65315 3.67849 3.69088 3.71183 3.73158 3.78163 3.80477 3.82458 3.83950 3.84555 3.86045 3.99067 3.99726 4.00796 4.03134 4.03713 4.10734 4.12038 4.14311 4.15653 4.16300 4.17850 4.18514 4.25748 4.30385 4.32443 4.53516 4.55893 4.84657 4.85393 5.10944 5.14400 5.15938 5.30370 5.42319 5.44976 5.65106 5.89124 5.90885 9.79000 9.81793 23.54141 23.60284 23.63017 23.79756 23.83870 23.85980 23.87866 23.94497 23.95174 23.95578 23.96963 23.98706 23.99095 24.00388 24.07531 24.07880 24.09469 24.10455 24.18876 24.19213 24.19696 25.92969 25.94085 26.00549 26.14426 26.65489 26.68453 49.92259 49.98912 50.03736 215.78824 215.81747 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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.164303 0.277773 0.064427 -0.176261 0.049641 0.317564 0.473678 -0.257631 -0.287526 -0.597845 -1.215360 -0.618348 0.052964 -0.036194 0.722859 0.853025 -0.394204 -1.337467 -0.290249 -0.128825 -0.801795 -0.076438 0.341845 -0.081570 0.160567 -0.176403 0.159458 0.177016 0.135673 0.150898 0.150142 0.169697 0.145321 0.146463 0.193332 0.167623 0.184673 0.149361 0.113388 0.130271 0.129367 0.129229 0.163824 0.129923 0.148716 0.123094 -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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C 0.164303 0.277773 0.064427 -0.176261 0.049641 0.317564 0.633136 -0.080615 0.149188 -0.136365 -1.022028 -0.618348 0.052964 0.316102 0.722859 1.002386 -0.280816 -1.337467 -0.159978 0.000542 -0.801795 0.052791 0.505669 0.048353 0.309283 -0.053309 -0.00000 -1.35870892e-01 -7.36330364e-01 -1.05997315e+00 2.85664632e+02 -1.78910302e+01 2.90262731e+02 2.46685105e+01 -1.31399981e+01 2.56845333e+02 -2.1784 -0.0027 -0.0025 -0.0020 1.7507 2.7217 12.6905 18.0759 24.1949 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6592 18.0695 24.1917 34.7391 42.2658 47.2016 60.3378 69.9720 80.3569 98.1659 140.8935 154.3690 173.8364 189.8793 199.1754 219.6311 224.0778 243.5408 251.2501 272.8049 276.5921 321.6606 327.3651 335.9658 365.3095 389.6260 405.0415 409.8716 424.0486 443.6903 454.2369 480.1394 495.7873 506.5319 532.1654 541.8968 582.9280 610.2449 631.0059 639.3609 648.5371 679.2830 702.1017 708.5626 734.4205 747.2672 779.7278 799.2072 805.8445 815.0756 843.7408 849.0779 854.5620 886.1960 902.0512 909.8604 915.7388 924.0917 947.5372 979.5312 983.2341 985.0078 986.0361 991.4978 1004.2162 1009.0262 1015.6957 1016.8872 1017.6903 1040.4286 1045.2853 1077.2013 1099.1167 1104.8953 1110.8410 1146.8299 1158.4227 1170.1844 1186.2629 1191.5963 1194.1851 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Gaussian 16 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 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oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Permethrin-cis/ CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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8.842080 6.282776 4.723732 5.159626 4.949379 2.477551 0.000000 8.513355 6.904933 6.084537 6.047126 2.556426 8.452291 7.450621 7.237269 9.742772 8.847464 6.783218 6.292584 7.193309 5.392230 3.880418 3.394747 3.411255 2.140658 2.166976 1.082836 3.856215 4.885443 4.464746 6.167909 5.839972 6.574758 7.855912 7.530054 9.677659 10.268664 10.456496 8.089072 9.589788 9.428708 6.163165 5.873635 5.870466 4.282020 4.308077 2.495542 0.000000 7.758873 7.854920 6.310117 7.352493 2.565241 8.181015 6.994108 6.869205 8.866271 9.301955 7.033900 6.778920 7.325398 6.479160 5.579371 4.224780 6.347520 3.723886 6.009243 4.793036 2.137224 1.083115 3.395515 2.168288 3.870600 3.409491 6.722710 6.522014 8.262744 9.491195 9.602308 9.060372 9.990188 9.931292 7.125811 7.491728 6.576900 3.858733 7.407443 6.886852 4.878421 0.000000 4.484726 3.758345 4.430956 4.103710 2.679200 5.149669 3.802143 4.192371 6.296575 5.871191 3.161214 4.018655 3.412244 4.824931 3.959175 2.989080 4.634007 2.809331 4.531464 3.710407 2.152989 3.403195 1.083075 3.876412 2.157298 3.405790 3.971665 4.546155 6.141125 7.081374 6.835157 5.400273 6.410414 6.713753 3.079357 5.441510 5.604504 2.930882 5.549687 5.405004 4.127269 4.282297 0.000000 6.930687 7.892902 7.077366 8.086941 4.514384 7.945629 6.724514 6.898656 8.277707 9.273536 7.002642 7.332073 7.077174 7.708027 7.129761 5.778807 8.141036 5.613154 8.012672 6.848877 3.386521 2.146523 3.877509 1.084147 3.396419 2.153775 6.089629 6.398127 7.475659 9.006627 8.856709 9.280615 9.786483 9.966457 7.459185 8.720913 7.854479 5.055109 9.168080 8.966308 7.016469 2.496688 4.960532 0.000000 2.811791 3.816373 5.451356 5.286306 4.563787 4.753966 3.263983 4.225165 5.430022 5.810701 3.068487 4.874994 2.820002 6.361810 5.927246 4.928099 6.866955 5.033196 6.951052 6.119181 3.382474 3.869726 2.141289 3.393389 1.082012 2.151831 2.758176 4.355608 5.029362 6.410601 5.735800 5.743401 6.074447 6.751158 3.762754 7.018275 7.043622 4.370902 7.722504 7.862978 6.496690 4.952498 2.476534 4.293005 0.000000 4.671331 6.217805 6.704942 7.227172 5.247543 6.390865 5.098638 5.729548 6.619988 7.711062 5.377789 6.524378 5.211176 7.653855 7.265288 6.049088 8.346000 6.102820 8.383298 7.358318 3.864821 3.400874 3.401346 2.154147 2.153445 1.083760 4.267922 5.391609 5.855428 7.514937 6.974511 7.837530 8.009647 8.522194 6.102289 8.515647 8.049777 5.257531 9.293105 9.357641 7.645754 4.309750 4.300091 2.485280 2.480698 0.000000 C21H20Cl2O3 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6707,1.9745,.5332;-2.2456,1.3048,3.006;.8364,-2.4845,-1.4294;-.2304,-2.6081,.554;3.3612,1.6455,.1512;-2.7934,-1.869,-1.076;-2.1996,-.5397,-.6613;-1.3158,-1.5978,-1.349;-3.6936,-1.8569,-2.2989;-3.2213,-2.8702,-.0202;-1.9972,-.1667,.7516;-.2249,-2.2779,-.6109;-2.5607,.8858,1.3412;2.0263,-3.0201,-.8037;2.7389,-1.9902,.0432;2.6972,-.6439,-.3189;3.4561,-2.3838,1.1731;3.3504,.3034,.4663;4.1336,-1.4301,1.9318;4.0799,-.0827,1.5896;2.2849,2.2062,-.516;2.5682,3.038,-1.5953;.9719,2.0125,-.0858;1.5237,3.6842,-2.2546;-.0631,2.6581,-.7566;.2062,3.4946,-1.8403;-2.4481,.2926,-1.3099;-1.0551,-1.3745,-2.3757;-3.3729,-1.1163,-3.036;-3.6949,-2.8386,-2.7826;-4.7218,-1.6212,-2.0084;-2.5564,-2.8885,.8398;-4.2304,-2.6239,.3231;-3.2473,-3.877,-.4479;-1.3508,-.7856,1.3617;1.7642,-3.8943,-.2054;2.6432,-3.3332,-1.6477;2.1405,-.3328,-1.193;3.4713,-3.4264,1.4709;4.6881,-1.7354,2.8119;4.5806,.6759,2.178;3.5996,3.169,-1.8989;.7669,1.3673,.7597;1.743,4.3343,-3.094;-1.0819,2.5174,-.4203;-.6052,3.9982,-2.3526; 0.1977807 0.1436711 0.1137239 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= 708 RedAO= T EigKep= 1.05D-06 NBF= 708 NBsUse= 707 1.00D-06 EigRej= 9.02D-07 NBFU= 707 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= 727 727 727 727 727 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.68997859186 -1958.68997859152 0.000000000340 -1958.68997859 2 1.952106319986e+03 -9.896541681961e+03 3.339786347373e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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. PT1633.500S 2023-05-13T02:01:39.000 -101.57513 -101.57039 -19.17948 -19.16805 -19.12292 -10.31622 -10.29171 -10.24510 -10.24423 -10.24221 -10.21770 -10.21288 -10.20824 -10.20330 -10.19669 -10.18536 -10.18445 -10.18267 -10.18133 -10.18069 -10.18031 -10.17942 -10.17907 -10.17903 -10.17876 -10.16963 -9.48969 -9.48482 -7.25443 -7.24979 -7.24447 -7.24402 -7.23939 -7.23915 -1.12092 -1.08783 -1.03512 -0.92651 -0.90166 -0.87510 -0.86138 -0.84451 -0.79619 -0.77960 -0.76952 -0.75899 -0.75300 -0.73974 -0.72118 -0.70712 -0.66326 -0.64552 -0.62503 -0.61489 -0.59842 -0.59001 -0.56663 -0.55668 -0.55313 -0.52734 -0.51779 -0.50593 -0.49953 -0.49332 -0.48438 -0.48232 -0.47676 -0.47478 -0.46494 -0.45472 -0.44774 -0.44646 -0.44128 -0.43662 -0.42821 -0.42040 -0.41345 -0.41225 -0.40609 -0.40575 -0.39701 -0.39242 -0.38359 -0.38074 -0.37264 -0.36529 -0.36477 -0.36182 -0.35087 -0.34909 -0.33833 -0.33441 -0.32996 -0.32364 -0.32092 -0.30593 -0.29361 -0.26907 -0.26192 -0.25807 -0.25202 -0.23070 -0.03432 -0.03199 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0.33363 0.33652 0.33894 0.34338 0.34616 0.34969 0.35074 0.35904 0.36244 0.36508 0.36866 0.37172 0.37568 0.37847 0.38593 0.38999 0.39240 0.39533 0.40099 0.40694 0.41546 0.42015 0.42406 0.44136 0.44284 0.44676 0.45433 0.46095 0.46339 0.46693 0.47017 0.48144 0.48801 0.49572 0.49664 0.49922 0.50781 0.51041 0.51866 0.52726 0.53020 0.53851 0.54043 0.54276 0.55194 0.55469 0.55829 0.56168 0.56800 0.56890 0.57274 0.57689 0.58012 0.58527 0.59231 0.59766 0.59970 0.60315 0.60892 0.61860 0.62125 0.62136 0.63099 0.63261 0.63841 0.64637 0.64799 0.65067 0.65637 0.66089 0.66832 0.66968 0.67715 0.67847 0.68587 0.68713 0.69126 0.69287 0.69544 0.69932 0.70290 0.70814 0.71327 0.71492 0.71626 0.72390 0.72795 0.72951 0.73804 0.73814 0.74625 0.74866 0.75104 0.75530 0.76327 0.76862 0.76937 0.77733 0.78150 0.78536 0.78935 0.79252 0.79937 0.80263 0.81151 0.81564 0.82643 0.83020 0.83429 0.83912 0.84405 0.84827 0.85369 0.85583 0.86670 0.87054 0.88363 0.88477 0.89209 0.89555 0.89769 0.91148 0.91648 0.92294 0.93333 0.93796 0.94319 0.94441 0.95300 0.96141 0.96349 0.97042 0.97536 0.97828 0.98770 0.99768 1.00256 1.00590 1.01363 1.02219 1.03155 1.03564 1.04515 1.04987 1.05261 1.05819 1.05848 1.07321 1.07559 1.08068 1.08784 1.09277 1.10569 1.11071 1.11542 1.12155 1.13110 1.14061 1.14523 1.16024 1.16679 1.18477 1.18697 1.19850 1.21555 1.22207 1.22558 1.24884 1.26249 1.28164 1.28628 1.29839 1.31306 1.31890 1.32169 1.33407 1.33911 1.34749 1.35730 1.36691 1.38981 1.39362 1.40046 1.40637 1.42065 1.42797 1.44709 1.45573 1.46370 1.47261 1.48267 1.48757 1.49498 1.51075 1.51563 1.51885 1.52459 1.52885 1.53694 1.54692 1.55545 1.55840 1.57027 1.57440 1.57870 1.58218 1.58727 1.59143 1.59793 1.60494 1.61154 1.61972 1.63187 1.63644 1.64133 1.65128 1.65939 1.66322 1.66994 1.67330 1.67801 1.68390 1.69096 1.69606 1.70542 1.70927 1.71925 1.72564 1.73015 1.73670 1.74327 1.74963 1.75202 1.76144 1.76700 1.77486 1.79316 1.80343 1.80893 1.81465 1.82773 1.83867 1.83941 1.85125 1.86640 1.86937 1.88125 1.88749 1.90243 1.91102 1.91893 1.92108 1.92511 1.92670 1.93494 1.93957 1.94938 1.95065 1.95626 1.97064 1.97574 1.98390 1.99087 1.99944 2.00343 2.00697 2.01210 2.02029 2.02654 2.03465 2.04183 2.04480 2.06226 2.06658 2.07625 2.09860 2.10728 2.11138 2.12169 2.13079 2.14634 2.15636 2.16755 2.18077 2.20231 2.22055 2.22475 2.23401 2.24054 2.26783 2.27940 2.28388 2.29888 2.31522 2.32360 2.33372 2.34031 2.34527 2.36006 2.36454 2.39421 2.40354 2.40834 2.41345 2.42414 2.43071 2.44177 2.46993 2.47727 2.48304 2.49451 2.50207 2.51476 2.51717 2.52402 2.53197 2.53884 2.54516 2.55630 2.59564 2.60698 2.61418 2.62466 2.63407 2.64125 2.64675 2.65319 2.65941 2.66539 2.67468 2.68883 2.70531 2.70874 2.72157 2.72409 2.73114 2.73806 2.74935 2.75396 2.75510 2.75716 2.76640 2.77527 2.78078 2.79065 2.79976 2.80904 2.81257 2.82106 2.82440 2.83305 2.83774 2.85149 2.85537 2.85937 2.87013 2.87483 2.88685 2.89003 2.90364 2.90563 2.91744 2.93014 2.93812 2.95752 2.96801 2.97925 2.98398 2.98989 2.99996 3.02031 3.03366 3.04371 3.07291 3.08672 3.09764 3.10919 3.12222 3.12900 3.14512 3.16473 3.16881 3.17718 3.19204 3.19702 3.20543 3.23578 3.26067 3.27749 3.28892 3.33302 3.35328 3.36713 3.38212 3.39058 3.40156 3.40739 3.44862 3.45887 3.52788 3.54779 3.55512 3.58095 3.60597 3.61532 3.62017 3.65315 3.67849 3.69088 3.71183 3.73158 3.78163 3.80477 3.82458 3.83950 3.84555 3.86045 3.99067 3.99726 4.00796 4.03134 4.03713 4.10734 4.12038 4.14311 4.15653 4.16300 4.17850 4.18514 4.25748 4.30385 4.32443 4.53516 4.55893 4.84657 4.85393 5.10944 5.14400 5.15938 5.30370 5.42319 5.44976 5.65106 5.89124 5.90885 9.79000 9.81793 23.54141 23.60284 23.63017 23.79756 23.83870 23.85980 23.87866 23.94497 23.95174 23.95578 23.96963 23.98706 23.99095 24.00388 24.07531 24.07880 24.09469 24.10455 24.18876 24.19213 24.19696 25.92969 25.94085 26.00549 26.14426 26.65489 26.68453 49.92259 49.98912 50.03736 215.78824 215.81747 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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.164303 0.277773 0.064427 -0.176261 0.049641 0.317564 0.473678 -0.257631 -0.287526 -0.597845 -1.215360 -0.618348 0.052964 -0.036194 0.722859 0.853025 -0.394204 -1.337468 -0.290249 -0.128825 -0.801795 -0.076438 0.341845 -0.081570 0.160567 -0.176403 0.159458 0.177016 0.135673 0.150898 0.150142 0.169697 0.145321 0.146463 0.193332 0.167623 0.184673 0.149361 0.113388 0.130271 0.129367 0.129229 0.163824 0.129923 0.148716 0.123094 -0.00000 -0.3453 -1.8716 -2.6942 3.2986 -164.2061 -163.9764 -163.8010 -1.0262 7.9411 -3.0561 -0.2116 0.0181 0.1935 -1.0262 7.9411 -3.0561 -28.6409 -33.5427 10.6844 7.1207 -30.6970 -2.2914 12.5190 9.3533 -29.1046 -9.7982 -7250.1583 -4688.0700 -2234.0465 4.1922 101.2735 -110.0491 -40.1865 10.5495 2.4432 -1904.5920 -1483.3504 -1102.1354 -43.3985 -11.7312 4.5404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 VALENTIN 2023-05-13T00:00:00.000 0 Wavefunction Permethrin-cis/ CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.6899786 RMSD=1.023e-09 Dipole=-0.0400306,0.9159551,0.9184828 Quadrupole=1.4468943,-0.5963291,-0.8505652,-0.301921,-6.2066934,-0.6512919 PG=C01 [X(C21H20Cl2O3)] 0 -4.0686801375 -1.0023454678 -0.7700071619 0 -2.2866872064 -1.1282597623 -3.0945127652 0 1.2368604947 2.4936293592 1.1477485981 0 0.4357081631 2.5347063194 -0.9602005817 0 2.7340012404 -2.3324563444 0.5172898325 0 -2.375986705 2.7280880154 0.3921218917 0 -2.1134559655 1.2438640855 0.2516017219 0 -1.0542227448 2.1561700389 0.8990998631 0 -3.3615227618 3.1426014399 1.4706041149 0 -2.4234949839 3.6093760732 -0.8412568418 0 -1.8804720409 0.598859334 -1.0546048058 0 0.2424028747 2.4154735314 0.2291270102 0 -2.6401460428 -0.3692620213 -1.5629916959 0 2.5800058984 2.6099359557 0.6215779712 0 3.0766298211 1.3095087121 0.0316042873 0 2.6496645883 0.0952357413 0.5687620494 0 3.9771701156 1.3196494691 -1.0336852506 0 3.104879159 -1.1014390635 0.0196900497 0 4.4514883239 0.1154695599 -1.5526438698 0 4.0146216527 -1.1003632629 -1.0364465439 0 1.489412873 -2.4933055238 1.1031300238 0 1.4400899063 -3.1736263637 2.3162695017 0 0.3205711774 -2.0621386979 0.4751563386 0 0.2044937148 -3.4252146147 2.910620112 0 -0.9068883291 -2.3134346899 1.0819996971 0 -0.9713166812 -2.994112428 2.2982598459 0 -2.6321441759 0.6192251416 0.9699364734 0 -0.9610237532 2.0535894271 1.9727490199 0 -3.3181742994 2.4822458604 2.3404470968 0 -3.1526888471 4.1625299816 1.8080103608 0 -4.3826449398 3.1181473001 1.0783068008 0 -1.697319968 3.3194520195 -1.5967356401 0 -3.4240258476 3.5611178895 -1.2812116957 0 -2.2263903482 4.649705292 -0.5656294512 0 -1.0391098425 0.9295420251 -1.6511472499 0 2.6144378221 3.4071005483 -0.1228624903 0 3.1730671717 2.9020423009 1.4897816489 0 1.9494835363 0.081548135 1.3935185241 0 4.2930194202 2.2611937509 -1.4690417415 0 5.148595202 0.1231194246 -2.3827645146 0 4.3538399283 -2.0463539813 -1.4396413861 0 2.3671775928 -3.4979505288 2.772844353 0 0.3737853897 -1.5393802134 -0.4719140485 0 0.1642873205 -3.9571437201 3.8544473649 0 -1.8161626031 -1.9884931374 0.5937538193 0 -1.9316183529 -3.1911276812 2.7603652132 Gaussian 16 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0687,-1.0023,-.77;-2.2867,-1.1283,-3.0945;1.2369,2.4936,1.1477;.4357,2.5347,-.9602;2.734,-2.3325,.5173;-2.376,2.7281,.3921;-2.1135,1.2439,.2516;-1.0542,2.1562,.8991;-3.3615,3.1426,1.4706;-2.4235,3.6094,-.8413;-1.8805,.5989,-1.0546;.2424,2.4155,.2291;-2.6401,-.3693,-1.563;2.58,2.6099,.6216;3.0766,1.3095,.0316;2.6497,.0952,.5688;3.9772,1.3196,-1.0337;3.1049,-1.1014,.0197;4.4515,.1155,-1.5526;4.0146,-1.1004,-1.0364;1.4894,-2.4933,1.1031;1.4401,-3.1736,2.3163;.3206,-2.0621,.4752;.2045,-3.4252,2.9106;-.9069,-2.3134,1.082;-.9713,-2.9941,2.2983;-2.6321,.6192,.9699;-.961,2.0536,1.9727;-3.3182,2.4822,2.3404;-3.1527,4.1625,1.808;-4.3826,3.1181,1.0783;-1.6973,3.3195,-1.5967;-3.424,3.5611,-1.2812;-2.2264,4.6497,-.5656;-1.0391,.9295,-1.6511;2.6144,3.4071,-.1229;3.1731,2.902,1.4898;1.9495,.0815,1.3935;4.293,2.2612,-1.469;5.1486,.1231,-2.3828;4.3538,-2.0464,-1.4396;2.3672,-3.498,2.7728;.3738,-1.5394,-.4719;.1643,-3.9571,3.8544;-1.8162,-1.9885,.5938;-1.9316,-3.1911,2.7604; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Permethrin-cis/ CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 734 A 708 A 708 1130 734 102 102 2646.0145345790 46 46 46 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 -0.0554985695 0.000000 2.931668 0.000000 6.636896 6.597746 0.000000 5.730307 5.038258 2.255434 0.000000 7.050021 6.300994 5.092152 5.581613 0.000000 4.258156 5.199617 3.698460 3.125988 7.192826 0.000000 3.148340 4.105297 3.686409 3.103704 6.029801 1.513800 0.000000 4.674301 5.315580 2.329113 2.412505 5.885931 1.526819 1.540627 0.000000 4.764556 6.343171 4.655162 4.549430 8.248665 1.518627 2.578535 2.573577 0.000000 4.896906 5.247959 4.312683 3.056813 7.984409 1.516624 2.624140 2.648689 2.538203 0.000000 2.726373 2.703549 4.261253 3.020117 5.688306 2.621482 1.475293 2.631514 3.878249 3.066529 0.000000 5.591529 5.477310 1.356068 1.210819 5.369724 2.642018 2.631206 1.482343 3.880497 3.110970 3.074842 0.000000 1.752235 1.745442 5.529506 4.272852 6.087952 3.672305 2.484417 3.867151 4.696411 4.049370 1.331473 4.390391 0.000000 7.693511 7.174130 1.447212 2.665651 4.945890 4.962708 4.902206 3.672947 6.025474 5.307899 5.172029 2.378281 6.395151 0.000000 7.552662 6.669370 2.456150 3.075590 3.690148 5.645650 5.195161 4.305035 6.846952 6.025168 5.124230 3.048773 6.167863 1.511891 0.000000 6.937805 6.267702 2.843155 3.631852 2.429702 5.676291 4.909914 4.251512 6.799568 6.330425 4.838501 3.360620 5.722083 2.516219 1.394739 0.000000 8.378359 7.033859 3.694074 3.744825 4.157989 6.661774 6.225225 5.454387 7.965616 6.800617 5.901860 4.091945 6.849924 2.521270 1.394961 2.414394 0.000000 7.217575 6.226393 4.205535 4.615865 1.378608 6.696557 5.725841 5.355699 7.869650 7.314091 5.375765 4.539417 6.003855 3.796323 2.411143 1.393101 2.780676 0.000000 8.628749 7.023335 4.825101 4.725483 3.636857 7.564543 6.901237 6.363046 8.907676 7.744601 6.369885 5.116750 7.108189 3.801585 2.413671 2.783405 1.394398 2.401345 0.000000 8.088286 6.628945 5.040183 5.101781 2.360538 7.585362 6.686390 6.328075 8.871052 7.979291 6.135130 5.309653 6.715482 4.309697 2.797864 2.422655 2.420304 1.393936 1.391245 0.000000 6.051777 5.808828 4.993525 5.536111 1.384948 6.535273 5.260437 5.303709 7.445137 7.505612 5.057018 5.139555 5.354720 5.240645 4.257795 2.886569 5.029268 2.391833 4.757387 3.590927 0.000000 6.677283 6.881058 5.790037 6.658010 2.370253 7.286633 6.033636 6.052825 7.979058 8.420593 6.051494 6.085118 6.289790 6.133594 5.291168 3.899014 6.152114 3.512800 5.903826 4.708220 1.391753 0.000000 4.683922 4.518015 4.695422 4.817104 2.428887 5.497690 4.111462 4.456895 6.452755 6.436530 3.776992 4.485048 3.973125 5.191798 4.377283 3.176114 5.204211 2.980397 5.091014 4.105602 1.395151 2.424546 0.000000 6.138186 6.895187 6.261486 7.110371 3.649734 7.131959 5.851800 6.064852 7.610935 8.394544 6.021899 6.426934 6.119152 6.877922 6.241434 4.884335 7.232176 4.708465 7.105922 5.958300 2.405513 1.394004 2.793373 0.000000 3.891762 4.555408 5.263824 5.429329 3.684472 5.296332 3.847043 4.475771 5.995379 6.409267 3.740909 4.940732 3.712138 6.050620 5.486116 4.325988 6.444335 4.323391 6.446171 5.493689 2.403135 2.787769 1.392144 2.411447 0.000000 4.793230 5.856074 6.026196 6.570017 4.164015 6.192741 4.842906 5.337596 6.637572 7.454626 4.997771 5.917605 4.958235 6.843136 6.328092 5.064261 7.361924 5.038796 7.342055 6.290162 2.781067 2.418146 2.421003 1.394046 1.395264 0.000000 2.778584 4.437656 4.302814 4.099538 6.141077 2.201542 1.084074 2.203872 2.673965 3.502136 2.159674 3.469629 2.718988 5.590241 5.826410 5.322876 6.941767 6.064412 7.536248 7.152765 5.166509 5.725507 4.019085 5.307566 3.404344 4.192732 0.000000 5.149658 6.128514 2.388505 3.283980 5.916838 2.226084 2.223984 1.082558 2.683373 3.532410 3.482312 2.149282 4.603382 3.830676 4.541403 4.340898 5.827785 5.504563 6.743885 6.615113 5.237856 5.762563 4.563386 5.679377 4.457271 5.058197 2.419851 0.000000 4.730810 6.605945 4.708609 4.998866 7.945696 2.178102 2.710758 2.703569 1.092966 3.492007 4.140110 4.140029 4.881358 6.144863 6.899245 6.667217 8.121481 7.712608 9.006966 8.832236 7.028510 7.391248 6.113200 6.901621 5.513306 5.958189 2.412423 2.423862 0.000000 5.844754 7.264788 4.742290 4.815537 8.860244 2.160007 3.467135 3.042229 1.094399 2.802913 4.744771 4.131795 5.671287 6.056563 7.078118 7.193464 8.184870 8.370461 9.246416 9.335916 8.145312 8.670129 7.251657 8.370203 6.892665 7.497750 3.678090 3.046008 1.770375 0.000000 4.526953 6.311690 5.654528 5.264261 8.981674 2.156310 3.057057 3.469281 1.094160 2.786449 4.142100 4.754569 4.709011 6.996098 7.746453 7.671441 8.808042 8.659596 9.694322 9.632347 8.122197 8.661594 7.022777 8.198463 6.448487 7.105291 3.052967 3.693346 1.769312 1.770874 0.000000 4.998476 4.729993 4.101657 2.360257 7.486640 2.183084 2.810264 2.827719 3.494198 1.087260 2.780121 2.813090 3.807449 4.870302 5.429729 5.829342 6.042853 6.724450 6.933635 7.243961 7.157702 8.204573 6.109512 8.332087 6.287274 7.453802 3.840954 3.858207 4.339296 3.797522 3.795701 0.000000 4.637036 5.154790 5.363137 4.006759 8.711494 2.142982 3.071934 3.513347 2.784161 1.094053 3.347967 4.127508 4.017680 6.369753 7.003696 7.233565 7.737128 8.127631 8.600575 8.781958 8.153711 9.053081 6.980534 8.918882 6.814038 7.861262 3.788070 4.350550 3.780421 3.158894 2.585053 1.771855 0.000000 5.948233 6.307437 4.424752 3.422817 8.633005 2.152273 3.504337 3.120437 2.775993 1.094123 4.094888 3.423210 5.133805 5.354584 6.295683 6.768009 7.056381 7.863885 8.131885 8.499129 8.222807 9.107850 7.253902 9.121285 7.276063 8.258633 4.332132 3.845040 3.786179 2.594135 3.114102 1.764276 1.769579 0.000000 3.699580 2.806119 3.931950 2.286711 5.438669 3.032648 2.207594 2.829948 4.476222 3.123132 1.083099 2.717664 2.063487 4.592059 4.462661 4.385330 5.069172 4.908078 5.551494 5.480746 5.069059 6.222766 3.914084 6.428077 4.243168 5.567538 3.082878 3.795024 4.851582 5.185094 4.839333 2.479490 3.570696 4.053097 0.000000 8.032812 7.308982 2.084850 2.491800 5.776383 5.062668 5.212753 4.008529 6.190412 5.092914 5.381317 2.594951 6.629143 1.091260 2.153456 3.383494 2.654070 4.537376 4.031608 4.807534 6.130541 7.115787 5.960875 7.854322 6.824658 7.726254 6.040950 4.359760 6.489926 6.128515 7.105313 4.557548 6.150491 5.017343 4.671441 0.000000 8.531928 8.189506 2.008154 3.691948 5.342143 5.659250 5.677145 4.333037 6.539044 6.103734 6.108749 3.227196 7.335823 1.091249 2.161422 3.000065 3.085196 4.265405 4.319225 4.807213 5.665154 6.371816 5.814576 7.131998 6.634269 7.252186 6.259550 4.247804 6.560189 6.457963 7.569993 5.781132 7.185710 6.035991 5.612364 1.779824 0.000000 6.486445 6.288975 2.527127 3.721491 2.685268 5.168816 4.377491 3.683851 6.130479 6.046712 4.574875 3.117233 5.478036 2.717756 2.152477 1.081972 3.396428 2.149838 3.865366 3.400947 2.631703 3.421566 2.844668 4.200473 3.740568 4.336971 4.632476 3.563076 5.865854 6.546631 7.029662 5.720561 6.938025 6.491860 4.349802 3.714953 3.075973 0.000000 9.003186 7.577802 4.030102 3.900331 5.241915 6.939565 6.711073 5.849113 8.246843 6.879191 6.406802 4.394892 7.415990 2.725202 2.153427 3.397739 1.084344 3.864621 2.153192 3.400692 6.089461 7.211453 6.184776 8.260310 7.380656 8.338108 7.523468 6.284425 8.514185 8.354204 9.082428 6.084438 7.828018 7.001703 5.498915 2.437814 3.227943 4.293864 0.000000 9.424745 7.573372 5.778019 5.481856 4.502270 8.432389 7.805981 7.306085 9.817730 8.477428 7.169248 6.012286 7.847226 4.669902 3.395547 3.867420 2.150334 3.383505 1.084028 2.143683 5.690936 6.833920 6.021037 8.065652 7.389876 8.311585 8.486850 7.747558 9.977995 10.138577 10.573256 7.596113 9.301779 8.842080 6.282776 4.723732 5.159626 4.949379 2.477551 0.000000 8.513355 6.904933 6.084537 6.047126 2.556426 8.452291 7.450621 7.237269 9.742772 8.847464 6.783218 6.292584 7.193309 5.392230 3.880418 3.394747 3.411255 2.140658 2.166976 1.082836 3.856215 4.885443 4.464746 6.167909 5.839972 6.574758 7.855912 7.530054 9.677659 10.268664 10.456496 8.089072 9.589788 9.428708 6.163165 5.873635 5.870466 4.282020 4.308077 2.495542 0.000000 7.758873 7.854920 6.310117 7.352493 2.565241 8.181015 6.994108 6.869205 8.866271 9.301955 7.033900 6.778920 7.325398 6.479160 5.579371 4.224780 6.347520 3.723886 6.009243 4.793036 2.137224 1.083115 3.395515 2.168288 3.870600 3.409491 6.722710 6.522014 8.262744 9.491195 9.602308 9.060372 9.990188 9.931292 7.125811 7.491728 6.576900 3.858733 7.407443 6.886852 4.878421 0.000000 4.484726 3.758345 4.430956 4.103710 2.679200 5.149669 3.802143 4.192371 6.296575 5.871191 3.161214 4.018655 3.412244 4.824931 3.959175 2.989080 4.634007 2.809331 4.531464 3.710407 2.152989 3.403195 1.083075 3.876412 2.157298 3.405790 3.971665 4.546155 6.141125 7.081374 6.835157 5.400273 6.410414 6.713753 3.079357 5.441510 5.604504 2.930882 5.549687 5.405004 4.127269 4.282297 0.000000 6.930687 7.892902 7.077366 8.086941 4.514384 7.945629 6.724514 6.898656 8.277707 9.273536 7.002642 7.332073 7.077174 7.708027 7.129761 5.778807 8.141036 5.613154 8.012672 6.848877 3.386521 2.146523 3.877509 1.084147 3.396419 2.153775 6.089629 6.398127 7.475659 9.006627 8.856709 9.280615 9.786483 9.966457 7.459185 8.720913 7.854479 5.055109 9.168080 8.966308 7.016469 2.496688 4.960532 0.000000 2.811791 3.816373 5.451356 5.286306 4.563787 4.753966 3.263983 4.225165 5.430022 5.810701 3.068487 4.874994 2.820002 6.361810 5.927246 4.928099 6.866955 5.033196 6.951052 6.119181 3.382474 3.869726 2.141289 3.393389 1.082012 2.151831 2.758176 4.355608 5.029362 6.410601 5.735800 5.743401 6.074447 6.751158 3.762754 7.018275 7.043622 4.370902 7.722504 7.862978 6.496690 4.952498 2.476534 4.293005 0.000000 4.671331 6.217805 6.704942 7.227172 5.247543 6.390865 5.098638 5.729548 6.619988 7.711062 5.377789 6.524378 5.211176 7.653855 7.265288 6.049088 8.346000 6.102820 8.383298 7.358318 3.864821 3.400874 3.401346 2.154147 2.153445 1.083760 4.267922 5.391609 5.855428 7.514937 6.974511 7.837530 8.009647 8.522194 6.102289 8.515647 8.049777 5.257531 9.293105 9.357641 7.645754 4.309750 4.300091 2.485280 2.480698 0.000000 C21H20Cl2O3 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6707,1.9745,.5332;-2.2456,1.3048,3.006;.8364,-2.4845,-1.4294;-.2304,-2.6081,.554;3.3612,1.6455,.1512;-2.7934,-1.869,-1.076;-2.1996,-.5397,-.6613;-1.3158,-1.5978,-1.349;-3.6936,-1.8569,-2.2989;-3.2213,-2.8702,-.0202;-1.9972,-.1667,.7516;-.2249,-2.2779,-.6109;-2.5607,.8858,1.3412;2.0263,-3.0201,-.8037;2.7389,-1.9902,.0432;2.6972,-.6439,-.3189;3.4561,-2.3838,1.1731;3.3504,.3034,.4663;4.1336,-1.4301,1.9318;4.0799,-.0827,1.5896;2.2849,2.2062,-.516;2.5682,3.038,-1.5953;.9719,2.0125,-.0858;1.5237,3.6842,-2.2546;-.0631,2.6581,-.7566;.2062,3.4946,-1.8403;-2.4481,.2926,-1.3099;-1.0551,-1.3745,-2.3757;-3.3729,-1.1163,-3.036;-3.6949,-2.8386,-2.7826;-4.7218,-1.6212,-2.0084;-2.5564,-2.8885,.8398;-4.2304,-2.6239,.3231;-3.2473,-3.877,-.4479;-1.3508,-.7856,1.3617;1.7642,-3.8943,-.2054;2.6432,-3.3332,-1.6477;2.1405,-.3328,-1.193;3.4713,-3.4264,1.4709;4.6881,-1.7354,2.8119;4.5806,.6759,2.178;3.5996,3.169,-1.8989;.7669,1.3673,.7597;1.743,4.3343,-3.094;-1.0819,2.5174,-.4203;-.6052,3.9982,-2.3526; 0.1977807 0.1436711 0.1137239 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= 708 RedAO= T EigKep= 1.05D-06 NBF= 708 NBsUse= 707 1.00D-06 EigRej= 9.02D-07 NBFU= 707 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= 727 727 727 727 727 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.68997859186 -1958.68997859168 0.000000000176 -1958.68997859 2 1.952106319986e+03 -9.896541681961e+03 3.339786347374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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 4.6249 268.08 0.0148 0.000 99 105 -0.11006 102 103 0.59677 102 104 -0.31437 -1958.52001671 2 Singlet-A 4.8575 255.25 0.0202 0.000 102 103 0.32977 102 104 0.61794 3 Singlet-A 4.9970 248.12 0.1143 0.000 99 104 -0.11287 102 105 0.63289 102 107 -0.20153 4 Singlet-A 5.0690 244.59 0.0305 0.000 98 105 0.17816 99 109 -0.11951 100 103 0.11978 100 109 -0.11527 102 105 0.23243 102 107 0.56192 102 108 -0.10627 5 Singlet-A 5.2449 236.39 0.0171 0.000 101 103 0.25105 101 105 -0.14142 101 106 -0.36685 102 106 0.49233 102 108 -0.11929 6 Singlet-A 5.2811 234.77 0.0040 0.000 101 103 -0.31139 101 105 0.15426 101 106 0.36373 102 106 0.44420 102 108 -0.14567 7 Singlet-A 5.3630 231.19 0.0200 0.000 100 103 0.30247 101 103 -0.32683 101 106 -0.22787 101 108 -0.11146 102 106 0.10641 102 108 0.41427 102 109 0.10130 8 Singlet-A 5.3809 230.42 0.0032 0.000 99 103 0.12057 99 104 -0.13438 100 103 -0.24721 100 104 0.18474 101 103 0.11319 101 106 0.12904 102 106 0.16327 102 107 0.24752 102 108 0.42860 102 109 -0.20378 9 Singlet-A 5.4057 229.36 0.0182 0.000 99 103 -0.12235 100 103 0.28676 100 104 -0.12952 101 103 0.40318 101 106 0.28631 101 108 0.15938 102 107 -0.10111 102 108 0.20167 102 109 0.14608 10 Singlet-A 5.4857 226.01 0.0180 0.000 97 103 -0.16159 97 108 -0.12832 99 103 -0.10200 100 103 -0.27247 100 104 -0.28445 101 104 0.37619 102 108 0.18343 102 109 0.16888 PT65641.100S 2023-05-13T04:20:59.000 -101.57513 -101.57039 -19.17948 -19.16805 -19.12292 -10.31622 -10.29171 -10.24510 -10.24423 -10.24221 -10.21770 -10.21288 -10.20824 -10.20330 -10.19669 -10.18536 -10.18445 -10.18267 -10.18133 -10.18069 -10.18031 -10.17942 -10.17907 -10.17903 -10.17876 -10.16963 -9.48969 -9.48482 -7.25443 -7.24979 -7.24447 -7.24402 -7.23939 -7.23915 -1.12092 -1.08783 -1.03512 -0.92651 -0.90166 -0.87510 -0.86138 -0.84451 -0.79619 -0.77960 -0.76952 -0.75899 -0.75300 -0.73974 -0.72118 -0.70712 -0.66326 -0.64552 -0.62503 -0.61489 -0.59842 -0.59001 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0.19205 0.19650 0.19879 0.19933 0.20203 0.20302 0.20611 0.20800 0.21007 0.21150 0.21512 0.21751 0.22251 0.22488 0.22668 0.22985 0.23097 0.23258 0.23493 0.23591 0.23903 0.24134 0.24450 0.24717 0.24810 0.24866 0.25126 0.25330 0.25675 0.25824 0.26128 0.26382 0.26523 0.26836 0.26987 0.27354 0.27484 0.27638 0.27859 0.28299 0.28611 0.28816 0.29121 0.29299 0.29773 0.29914 0.30665 0.30815 0.30974 0.31672 0.31892 0.32219 0.32639 0.33001 0.33363 0.33652 0.33894 0.34338 0.34616 0.34969 0.35074 0.35904 0.36244 0.36508 0.36866 0.37172 0.37568 0.37847 0.38593 0.38999 0.39240 0.39533 0.40099 0.40694 0.41546 0.42015 0.42406 0.44136 0.44284 0.44676 0.45433 0.46095 0.46339 0.46693 0.47017 0.48144 0.48801 0.49572 0.49664 0.49922 0.50781 0.51041 0.51866 0.52726 0.53020 0.53851 0.54043 0.54276 0.55194 0.55469 0.55829 0.56168 0.56800 0.56890 0.57274 0.57689 0.58012 0.58527 0.59231 0.59766 0.59970 0.60315 0.60892 0.61860 0.62125 0.62136 0.63099 0.63261 0.63841 0.64637 0.64799 0.65067 0.65637 0.66089 0.66832 0.66968 0.67715 0.67847 0.68587 0.68713 0.69126 0.69287 0.69544 0.69932 0.70290 0.70814 0.71327 0.71492 0.71626 0.72390 0.72795 0.72951 0.73804 0.73814 0.74625 0.74866 0.75104 0.75530 0.76327 0.76862 0.76937 0.77733 0.78150 0.78536 0.78935 0.79252 0.79937 0.80263 0.81151 0.81564 0.82643 0.83020 0.83429 0.83912 0.84405 0.84827 0.85369 0.85583 0.86670 0.87054 0.88363 0.88477 0.89209 0.89555 0.89769 0.91148 0.91648 0.92294 0.93333 0.93796 0.94319 0.94441 0.95300 0.96141 0.96349 0.97042 0.97536 0.97828 0.98770 0.99768 1.00256 1.00590 1.01363 1.02219 1.03155 1.03564 1.04515 1.04987 1.05261 1.05819 1.05848 1.07321 1.07559 1.08068 1.08784 1.09277 1.10569 1.11071 1.11542 1.12155 1.13110 1.14061 1.14523 1.16024 1.16679 1.18477 1.18697 1.19850 1.21555 1.22207 1.22558 1.24884 1.26249 1.28164 1.28628 1.29839 1.31306 1.31890 1.32169 1.33407 1.33911 1.34749 1.35730 1.36691 1.38981 1.39362 1.40046 1.40637 1.42065 1.42797 1.44709 1.45573 1.46370 1.47261 1.48267 1.48757 1.49498 1.51075 1.51563 1.51885 1.52459 1.52885 1.53694 1.54692 1.55545 1.55840 1.57027 1.57440 1.57870 1.58218 1.58727 1.59143 1.59793 1.60494 1.61154 1.61972 1.63187 1.63644 1.64133 1.65128 1.65939 1.66322 1.66994 1.67330 1.67801 1.68390 1.69096 1.69606 1.70542 1.70927 1.71925 1.72564 1.73015 1.73670 1.74327 1.74963 1.75202 1.76144 1.76700 1.77486 1.79316 1.80343 1.80893 1.81465 1.82773 1.83867 1.83941 1.85125 1.86640 1.86937 1.88125 1.88749 1.90243 1.91102 1.91893 1.92108 1.92511 1.92670 1.93494 1.93957 1.94938 1.95065 1.95626 1.97064 1.97574 1.98390 1.99087 1.99944 2.00343 2.00697 2.01210 2.02029 2.02654 2.03465 2.04183 2.04480 2.06226 2.06658 2.07625 2.09860 2.10728 2.11138 2.12169 2.13079 2.14634 2.15636 2.16755 2.18077 2.20231 2.22055 2.22475 2.23401 2.24054 2.26783 2.27940 2.28388 2.29888 2.31522 2.32360 2.33372 2.34031 2.34527 2.36006 2.36454 2.39421 2.40354 2.40834 2.41345 2.42414 2.43071 2.44177 2.46993 2.47727 2.48304 2.49451 2.50207 2.51476 2.51717 2.52402 2.53197 2.53884 2.54516 2.55630 2.59564 2.60698 2.61418 2.62466 2.63407 2.64125 2.64675 2.65319 2.65941 2.66539 2.67468 2.68883 2.70531 2.70874 2.72157 2.72409 2.73114 2.73806 2.74935 2.75396 2.75510 2.75716 2.76640 2.77527 2.78078 2.79065 2.79976 2.80904 2.81257 2.82106 2.82440 2.83305 2.83774 2.85149 2.85537 2.85937 2.87013 2.87483 2.88685 2.89003 2.90364 2.90563 2.91744 2.93014 2.93812 2.95752 2.96801 2.97925 2.98398 2.98989 2.99996 3.02031 3.03366 3.04371 3.07291 3.08672 3.09764 3.10919 3.12222 3.12900 3.14512 3.16473 3.16881 3.17718 3.19204 3.19702 3.20543 3.23578 3.26067 3.27749 3.28892 3.33302 3.35328 3.36713 3.38212 3.39058 3.40156 3.40739 3.44862 3.45887 3.52788 3.54779 3.55512 3.58095 3.60597 3.61532 3.62017 3.65315 3.67849 3.69088 3.71183 3.73158 3.78163 3.80477 3.82458 3.83950 3.84555 3.86045 3.99067 3.99726 4.00796 4.03134 4.03713 4.10734 4.12038 4.14311 4.15653 4.16300 4.17850 4.18514 4.25748 4.30385 4.32443 4.53516 4.55893 4.84657 4.85393 5.10944 5.14400 5.15938 5.30370 5.42319 5.44976 5.65106 5.89124 5.90885 9.79000 9.81793 23.54141 23.60284 23.63017 23.79756 23.83870 23.85980 23.87866 23.94497 23.95174 23.95578 23.96963 23.98706 23.99095 24.00388 24.07531 24.07880 24.09469 24.10455 24.18876 24.19213 24.19696 25.92969 25.94085 26.00549 26.14426 26.65489 26.68453 49.92259 49.98912 50.03736 215.78824 215.81747 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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.164303 0.277773 0.064427 -0.176261 0.049641 0.317564 0.473678 -0.257631 -0.287526 -0.597845 -1.215360 -0.618348 0.052964 -0.036194 0.722859 0.853025 -0.394204 -1.337467 -0.290249 -0.128825 -0.801795 -0.076438 0.341845 -0.081570 0.160567 -0.176403 0.159458 0.177016 0.135673 0.150898 0.150142 0.169697 0.145321 0.146463 0.193332 0.167623 0.184673 0.149361 0.113388 0.130271 0.129367 0.129229 0.163824 0.129923 0.148716 0.123094 -0.00000 -0.3453 -1.8716 -2.6942 3.2986 -164.2061 -163.9764 -163.8010 -1.0262 7.9411 -3.0561 -0.2116 0.0181 0.1935 -1.0262 7.9411 -3.0561 -28.6409 -33.5427 10.6844 7.1207 -30.6970 -2.2914 12.5190 9.3533 -29.1046 -9.7982 -7250.1583 -4688.0700 -2234.0465 4.1922 101.2735 -110.0491 -40.1865 10.5495 2.4432 -1904.5920 -1483.3504 -1102.1354 -43.3985 -11.7312 4.5404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 VALENTIN 2023-05-13T00:00:00.000 0 Electronic spectrum Permethrin-cis/ CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.6899786 RMSD=1.028e-09 PG=C01 [X(C21H20Cl2O3)] 0 -4.0686801375 -1.0023454678 -0.7700071619 0 -2.2866872064 -1.1282597623 -3.0945127652 0 1.2368604947 2.4936293592 1.1477485981 0 0.4357081631 2.5347063194 -0.9602005817 0 2.7340012404 -2.3324563444 0.5172898325 0 -2.375986705 2.7280880154 0.3921218917 0 -2.1134559655 1.2438640855 0.2516017219 0 -1.0542227448 2.1561700389 0.8990998631 0 -3.3615227618 3.1426014399 1.4706041149 0 -2.4234949839 3.6093760732 -0.8412568418 0 -1.8804720409 0.598859334 -1.0546048058 0 0.2424028747 2.4154735314 0.2291270102 0 -2.6401460428 -0.3692620213 -1.5629916959 0 2.5800058984 2.6099359557 0.6215779712 0 3.0766298211 1.3095087121 0.0316042873 0 2.6496645883 0.0952357413 0.5687620494 0 3.9771701156 1.3196494691 -1.0336852506 0 3.104879159 -1.1014390635 0.0196900497 0 4.4514883239 0.1154695599 -1.5526438698 0 4.0146216527 -1.1003632629 -1.0364465439 0 1.489412873 -2.4933055238 1.1031300238 0 1.4400899063 -3.1736263637 2.3162695017 0 0.3205711774 -2.0621386979 0.4751563386 0 0.2044937148 -3.4252146147 2.910620112 0 -0.9068883291 -2.3134346899 1.0819996971 0 -0.9713166812 -2.994112428 2.2982598459 0 -2.6321441759 0.6192251416 0.9699364734 0 -0.9610237532 2.0535894271 1.9727490199 0 -3.3181742994 2.4822458604 2.3404470968 0 -3.1526888471 4.1625299816 1.8080103608 0 -4.3826449398 3.1181473001 1.0783068008 0 -1.697319968 3.3194520195 -1.5967356401 0 -3.4240258476 3.5611178895 -1.2812116957 0 -2.2263903482 4.649705292 -0.5656294512 0 -1.0391098425 0.9295420251 -1.6511472499 0 2.6144378221 3.4071005483 -0.1228624903 0 3.1730671717 2.9020423009 1.4897816489 0 1.9494835363 0.081548135 1.3935185241 0 4.2930194202 2.2611937509 -1.4690417415 0 5.148595202 0.1231194246 -2.3827645146 0 4.3538399283 -2.0463539813 -1.4396413861 0 2.3671775928 -3.4979505288 2.772844353 0 0.3737853897 -1.5393802134 -0.4719140485 0 0.1642873205 -3.9571437201 3.8544473649 0 -1.8161626031 -1.9884931374 0.5937538193 0 -1.9316183529 -3.1911276812 2.7603652132 Gaussian 16 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0687,-1.0023,-.77;-2.2867,-1.1283,-3.0945;1.2369,2.4936,1.1477;.4357,2.5347,-.9602;2.734,-2.3325,.5173;-2.376,2.7281,.3921;-2.1135,1.2439,.2516;-1.0542,2.1562,.8991;-3.3615,3.1426,1.4706;-2.4235,3.6094,-.8413;-1.8805,.5989,-1.0546;.2424,2.4155,.2291;-2.6401,-.3693,-1.563;2.58,2.6099,.6216;3.0766,1.3095,.0316;2.6497,.0952,.5688;3.9772,1.3196,-1.0337;3.1049,-1.1014,.0197;4.4515,.1155,-1.5526;4.0146,-1.1004,-1.0364;1.4894,-2.4933,1.1031;1.4401,-3.1736,2.3163;.3206,-2.0621,.4752;.2045,-3.4252,2.9106;-.9069,-2.3134,1.082;-.9713,-2.9941,2.2983;-2.6321,.6192,.9699;-.961,2.0536,1.9727;-3.3182,2.4822,2.3404;-3.1527,4.1625,1.808;-4.3826,3.1181,1.0783;-1.6973,3.3195,-1.5967;-3.424,3.5611,-1.2812;-2.2264,4.6497,-.5656;-1.0391,.9295,-1.6511;2.6144,3.4071,-.1229;3.1731,2.902,1.4898;1.9495,.0815,1.3935;4.293,2.2612,-1.469;5.1486,.1231,-2.3828;4.3538,-2.0464,-1.4396;2.3672,-3.498,2.7728;.3738,-1.5394,-.4719;.1643,-3.9571,3.8544;-1.8162,-1.9885,.5938;-1.9316,-3.1911,2.7604; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/gas/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Permethrin-cis/ CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1366 A 1210 A 1210 1762 1366 102 102 2646.0145345790 46 46 46 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 -0.0554985695 0.000000 2.931668 0.000000 6.636896 6.597746 0.000000 5.730307 5.038258 2.255434 0.000000 7.050021 6.300994 5.092152 5.581613 0.000000 4.258156 5.199617 3.698460 3.125988 7.192826 0.000000 3.148340 4.105297 3.686409 3.103704 6.029801 1.513800 0.000000 4.674301 5.315580 2.329113 2.412505 5.885931 1.526819 1.540627 0.000000 4.764556 6.343171 4.655162 4.549430 8.248665 1.518627 2.578535 2.573577 0.000000 4.896906 5.247959 4.312683 3.056813 7.984409 1.516624 2.624140 2.648689 2.538203 0.000000 2.726373 2.703549 4.261253 3.020117 5.688306 2.621482 1.475293 2.631514 3.878249 3.066529 0.000000 5.591529 5.477310 1.356068 1.210819 5.369724 2.642018 2.631206 1.482343 3.880497 3.110970 3.074842 0.000000 1.752235 1.745442 5.529506 4.272852 6.087952 3.672305 2.484417 3.867151 4.696411 4.049370 1.331473 4.390391 0.000000 7.693511 7.174130 1.447212 2.665651 4.945890 4.962708 4.902206 3.672947 6.025474 5.307899 5.172029 2.378281 6.395151 0.000000 7.552662 6.669370 2.456150 3.075590 3.690148 5.645650 5.195161 4.305035 6.846952 6.025168 5.124230 3.048773 6.167863 1.511891 0.000000 6.937805 6.267702 2.843155 3.631852 2.429702 5.676291 4.909914 4.251512 6.799568 6.330425 4.838501 3.360620 5.722083 2.516219 1.394739 0.000000 8.378359 7.033859 3.694074 3.744825 4.157989 6.661774 6.225225 5.454387 7.965616 6.800617 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0.000000 4.671331 6.217805 6.704942 7.227172 5.247543 6.390865 5.098638 5.729548 6.619988 7.711062 5.377789 6.524378 5.211176 7.653855 7.265288 6.049088 8.346000 6.102820 8.383298 7.358318 3.864821 3.400874 3.401346 2.154147 2.153445 1.083760 4.267922 5.391609 5.855428 7.514937 6.974511 7.837530 8.009647 8.522194 6.102289 8.515647 8.049777 5.257531 9.293105 9.357641 7.645754 4.309750 4.300091 2.485280 2.480698 0.000000 C21H20Cl2O3 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 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6707,1.9745,.5332;-2.2456,1.3048,3.006;.8364,-2.4845,-1.4294;-.2304,-2.6081,.554;3.3612,1.6455,.1512;-2.7934,-1.869,-1.076;-2.1996,-.5397,-.6613;-1.3158,-1.5978,-1.349;-3.6936,-1.8569,-2.2989;-3.2213,-2.8702,-.0202;-1.9972,-.1667,.7516;-.2249,-2.2779,-.6109;-2.5607,.8858,1.3412;2.0263,-3.0201,-.8037;2.7389,-1.9902,.0432;2.6972,-.6439,-.3189;3.4561,-2.3838,1.1731;3.3504,.3034,.4663;4.1336,-1.4301,1.9318;4.0799,-.0827,1.5896;2.2849,2.2062,-.516;2.5682,3.038,-1.5953;.9719,2.0125,-.0858;1.5237,3.6842,-2.2546;-.0631,2.6581,-.7566;.2062,3.4946,-1.8403;-2.4481,.2926,-1.3099;-1.0551,-1.3745,-2.3757;-3.3729,-1.1163,-3.036;-3.6949,-2.8386,-2.7826;-4.7218,-1.6212,-2.0084;-2.5564,-2.8885,.8398;-4.2304,-2.6239,.3231;-3.2473,-3.877,-.4479;-1.3508,-.7856,1.3617;1.7642,-3.8943,-.2054;2.6432,-3.3332,-1.6477;2.1405,-.3328,-1.193;3.4713,-3.4264,1.4709;4.6881,-1.7354,2.8119;4.5806,.6759,2.178;3.5996,3.169,-1.8989;.7669,1.3673,.7597;1.743,4.3343,-3.094;-1.0819,2.5174,-.4203;-.6052,3.9982,-2.3526; 0.1977807 0.1436711 0.1137239 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= 1210 RedAO= T EigKep= 1.03D-06 NBF= 1210 NBsUse= 1206 1.00D-06 EigRej= 8.46D-07 NBFU= 1206 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= 1347 1336 1340 1341 1347 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.69547720124 -1958.77333062927 -0.077853428029 -1958.77283175301 0.000498876259 -1958.77389203450 -0.001060281491 -1958.77391901077 -0.000026976271 -1958.77392602248 -0.000007011707 -1958.77392712756 -0.000001105084 -1958.77392718969 -0.000000062126 -1958.77392720001 -0.000000010322 -1958.77392720116 -0.000000001154 -1958.77392720124 -0.000000000073 -1958.77392720132 -0.000000000080 -1958.77392720 12 1.951762943941e+03 -9.896708147269e+03 3.340212240117e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1883681556 LenY= 1881814234 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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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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.774153 -0.649451 -0.487998 -0.672301 -0.771861 0.461182 0.421228 -0.418256 -0.322860 -0.536364 0.518024 0.316662 0.342688 0.192873 1.338471 -0.563333 -0.870003 0.295193 -0.100292 -0.329967 0.504770 -0.398779 0.022125 -0.058163 -0.030794 -0.534168 0.139003 0.142663 0.145079 0.144839 0.149200 0.183006 0.139891 0.140744 0.177493 0.149213 0.167540 0.153493 0.127085 0.132652 0.142483 0.145779 0.183504 0.131561 0.277787 0.132510 -0.00000 -0.3240 -1.7775 -2.6448 3.2031 -163.5682 -163.7897 -163.4812 -0.7651 7.5001 -2.5828 0.0448 -0.1767 0.1319 -0.7651 7.5001 -2.5828 -29.1128 -31.7351 11.1290 6.5485 -28.5225 -1.6704 11.3887 8.4864 -27.8033 -9.2424 -7226.1544 -4685.8896 -2232.4622 4.2690 90.2057 -105.9074 -33.2716 5.3888 6.2092 -1903.3594 -1484.0327 -1102.9877 -38.6009 -12.6861 2.9939 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 VALENTIN 2023-05-13T00:00:00.000 0 Single Point Permethrin-cis/ CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7739272 RMSD=7.499e-09 Dipole=-0.0397607,0.8752837,0.9057485 Quadrupole=1.4365239,-0.5413937,-0.8951302,-0.503343,-5.7535962,-0.4270284 PG=C01 [X(C21H20Cl2O3)] 0 -4.0686801375 -1.0023454678 -0.7700071619 0 -2.2866872064 -1.1282597623 -3.0945127652 0 1.2368604947 2.4936293592 1.1477485981 0 0.4357081631 2.5347063194 -0.9602005817 0 2.7340012404 -2.3324563444 0.5172898325 0 -2.375986705 2.7280880154 0.3921218917 0 -2.1134559655 1.2438640855 0.2516017219 0 -1.0542227448 2.1561700389 0.8990998631 0 -3.3615227618 3.1426014399 1.4706041149 0 -2.4234949839 3.6093760732 -0.8412568418 0 -1.8804720409 0.598859334 -1.0546048058 0 0.2424028747 2.4154735314 0.2291270102 0 -2.6401460428 -0.3692620213 -1.5629916959 0 2.5800058984 2.6099359557 0.6215779712 0 3.0766298211 1.3095087121 0.0316042873 0 2.6496645883 0.0952357413 0.5687620494 0 3.9771701156 1.3196494691 -1.0336852506 0 3.104879159 -1.1014390635 0.0196900497 0 4.4514883239 0.1154695599 -1.5526438698 0 4.0146216527 -1.1003632629 -1.0364465439 0 1.489412873 -2.4933055238 1.1031300238 0 1.4400899063 -3.1736263637 2.3162695017 0 0.3205711774 -2.0621386979 0.4751563386 0 0.2044937148 -3.4252146147 2.910620112 0 -0.9068883291 -2.3134346899 1.0819996971 0 -0.9713166812 -2.994112428 2.2982598459 0 -2.6321441759 0.6192251416 0.9699364734 0 -0.9610237532 2.0535894271 1.9727490199 0 -3.3181742994 2.4822458604 2.3404470968 0 -3.1526888471 4.1625299816 1.8080103608 0 -4.3826449398 3.1181473001 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