Gaussian 16 GINC-CIBELES21 APULGAR Optimization Bioallethrin CONF217 gas EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 82 82 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H26O3)] C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5548,.0347,.2378;.589,1.8783,.7729;-4.7611,1.6775,-.8291;2.7398,.6867,-1.1586;3.1051,.3332,.2497;1.7134,.0287,-.2504;3.2662,-.1795,-2.2771;2.6241,2.1428,-1.5368;4.0219,-.7871,.5796;.5636,.7698,.307;5.3401,-.6706,.7434;-1.7449,.6151,.7681;6.0762,.6255,.5923;6.1893,-1.8522,1.1011;-2.4218,1.6093,-.1693;-2.748,-.4927,.9545;-3.929,-.1997,.3959;-3.8506,1.1079,-.2859;-2.3863,-1.7133,1.7194;-5.1789,-1.0098,.4032;-5.2042,-2.1361,-.5907;-4.2193,-2.5044,-1.3977;3.1466,1.1842,.9243;1.5039,-1.0105,-.481;2.6328,-.0921,-3.1614;4.2744,.1326,-2.5565;3.3183,-1.2326,-2.0036;1.9139,2.2814,-2.3543;2.3094,2.7739,-.71;3.5942,2.5041,-1.884;3.5732,-1.7685,.7042;-1.5172,1.0771,1.7346;6.8645,.535,-.1591;6.5707,.9039,1.5263;5.4305,1.4499,.2961;6.7053,-1.6926,2.051;6.9654,-2.0199,.3502;5.6037,-2.7665,1.1885;-1.9591,1.5994,-1.1588;-2.3883,2.6373,.1893;-3.2416,-2.3681,1.872;-1.6203,-2.2839,1.1916;-1.968,-1.4528,2.6941;-6.027,-.3491,.2017;-5.3588,-1.4213,1.4021;-6.1417,-2.682,-.6286;-4.3432,-3.3316,-2.0827;-3.2624,-1.9986,-1.4147; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500827/Gau-729574.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500827/" chk=opt-b3lyp-pople.chk #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 Bioallethrin CONF217 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 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3402 1.4263 1.2027 1.2035 1.4972 1.5203 1.5095 1.5088 1.5099 1.4848 1.0868 1.4771 1.0849 1.0913 1.0917 1.0893 1.0917 1.0867 1.0919 1.3335 1.0863 1.4981 1.4984 1.5249 1.5061 1.0951 1.0928 1.0929 1.0882 1.0928 1.0928 1.0893 1.5188 1.0923 1.0893 1.3389 1.4852 1.4768 1.4895 1.0879 1.0912 1.0922 1.5023 1.0938 1.0953 1.3254 1.0856 1.0811 1.0825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.9893 118.4491 118.8402 115.4511 121.0432 113.2494 122.5365 114.096 119.3772 113.4942 115.4311 122.2596 114.7079 119.4251 116.2046 114.2376 110.6147 110.3467 112.6677 107.801 107.9757 107.2478 111.1065 113.071 109.3241 107.9169 107.3299 107.8823 124.8715 116.8785 118.247 122.9054 110.7822 126.3116 123.2934 121.3734 115.3329 114.0246 107.6019 109.0475 105.0678 111.0859 109.8488 110.6203 110.8824 113.0381 106.3939 107.6761 107.9443 111.0963 111.0688 112.1113 106.5218 107.8526 107.9504 104.453 111.2784 113.5288 109.028 111.4545 107.0821 112.0192 120.3974 127.5594 109.8511 128.2517 121.8963 126.1657 125.9659 107.8667 112.0451 110.5825 110.9124 107.7575 108.6351 106.7064 114.7499 108.7366 110.2807 108.5348 108.6047 105.5192 126.7688 114.4937 118.7372 120.878 122.4524 116.6681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 -0.9969 178.7059 80.0827 -163.8127 -44.7095 3.4422 150.9345 -140.739 6.7532 -142.9773 2.5909 -0.1618 145.4063 156.5609 -84.2392 35.6013 88.3427 -152.4574 -32.6169 -57.3529 61.847 -178.3125 -151.6701 -30.1473 90.0543 -81.1736 40.3492 160.5509 62.3877 -176.0895 -55.8879 134.7511 -8.6583 -6.6975 -150.1068 92.3771 -88.2696 164.5431 -16.1036 -54.7196 124.6337 137.2507 -43.059 -152.5525 27.1378 -8.4638 171.2266 -0.9562 178.8568 179.6986 -0.4884 -123.1751 119.0296 -2.341 57.0016 -60.7938 177.8356 -120.0585 121.5645 0.6999 59.7685 -58.6084 -179.473 126.0474 8.5509 -112.3387 8.4748 -109.0217 130.0887 -110.2543 132.2492 11.3595 -129.0373 52.6141 -7.1841 174.4672 112.3732 -65.9755 172.2087 -7.3337 -68.7586 111.699 49.2359 -130.3065 2.5652 -177.7851 -179.2316 0.4181 173.1645 -66.6004 51.5778 -4.9042 115.3309 -126.491 -176.3508 3.1927 3.9732 -176.4832 -79.3002 158.9648 43.7161 100.3117 -21.4233 -136.672 3.7001 -176.0946 125.5449 -54.2498 -120.2113 59.994 -179.7378 -0.1945 0.0492 179.5925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 640 A 1000 662 1781.9314660209 48 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= 640 RedAO= T EigKep= 1.36D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 4.96D-07 NBFU= 639 Berny optimization. local minimum Step number 45 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00120 0.00186 0.00221 0.00452 0.00682 0.00722 0.00738 0.00781 0.00908 0.01035 0.01296 0.01357 0.01464 0.01664 0.01722 0.01751 0.02137 0.02180 0.02408 0.02535 0.02576 0.02876 0.03077 0.03100 0.03699 0.03917 0.04299 0.04619 0.04718 0.04749 0.05099 0.05528 0.05549 0.05640 0.05826 0.05903 0.06028 0.06449 0.07062 0.07119 0.07217 0.07325 0.07424 0.07506 0.07566 0.08289 0.09476 0.09738 0.09818 0.10479 0.12365 0.13582 0.13810 0.14424 0.15466 0.15711 0.15817 0.15883 0.15977 0.15995 0.15996 0.15999 0.16001 0.16004 0.16005 0.16019 0.16022 0.16040 0.16066 0.16175 0.16281 0.16309 0.16812 0.18402 0.18853 0.21656 0.21906 0.22156 0.22894 0.23414 0.24332 0.24601 0.24758 0.25011 0.25014 0.25093 0.25694 0.27240 0.28891 0.29614 0.29863 0.29891 0.31099 0.31416 0.31501 0.31743 0.32728 0.32933 0.33457 0.33854 0.33962 0.34162 0.34232 0.34284 0.34331 0.34398 0.34481 0.34492 0.34519 0.34525 0.34562 0.34587 0.34610 0.34649 0.34693 0.34708 0.34777 0.34891 0.34907 0.34921 0.35044 0.35139 0.35231 0.35291 0.35345 0.35419 0.35708 0.35851 0.36289 0.39516 0.40228 0.54632 0.55174 0.60801 0.61291 0.99421 1.02874 -1.76994421e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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-3.06692 2.18463 -0.95447 -2.09399 1.05010 -3.13677 -0.00315 0.00222 3.13584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001776 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.068283e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3601 1.4516 1.2106 1.2126 1.5083 1.5402 1.5171 1.5164 1.5198 1.4932 1.088 1.4784 1.0836 1.0941 1.0945 1.091 1.0949 1.0893 1.095 1.3383 1.0881 1.5067 1.5065 1.5315 1.5123 1.0936 1.0962 1.0962 1.09 1.0963 1.0964 1.0919 1.5272 1.0924 1.0903 1.3459 1.4903 1.4833 1.4973 1.09 1.0941 1.096 1.5127 1.0961 1.0974 1.3302 1.0882 1.0839 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.2788 119.1301 118.7135 115.3636 119.9958 113.6634 123.5713 113.5186 119.5998 112.2574 115.4989 121.0931 114.9791 119.3848 117.312 114.2169 110.3379 110.1005 112.1678 107.9073 108.5742 107.618 110.7174 112.2258 109.4578 108.2784 107.5758 108.4478 125.0681 116.3695 118.5483 122.8257 110.7016 126.4708 123.1839 121.678 115.1377 113.2317 107.2364 107.694 105.4084 111.9397 111.2675 110.5118 110.4047 112.6635 106.5284 108.3179 108.1883 110.7898 110.7177 112.0645 106.5783 108.2071 108.2799 104.4007 110.802 113.7361 109.212 111.0289 107.6139 111.9217 120.0201 128.0559 109.9475 128.7053 121.3458 125.9208 126.1148 107.9604 112.1108 109.7532 110.4422 108.5639 109.1017 106.7033 115.2236 107.9445 110.2199 108.3938 108.5277 106.1347 126.7249 114.2463 119.0287 121.014 122.0393 116.9453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 0.5206 -179.0041 79.4366 -164.72 -44.8777 4.0643 152.5288 -141.9499 6.5146 -141.821 2.2156 0.0408 144.0774 153.2109 -87.7874 32.023 85.1211 -155.8771 -36.0668 -59.1504 59.8514 179.6617 -153.4418 -32.3255 88.1324 -83.69 37.4263 157.8842 58.774 179.8904 -59.6517 134.9017 -10.2453 -5.2244 -150.3714 74.0901 -107.304 147.2849 -34.1092 -73.8143 104.7916 129.9817 -49.5216 -160.4748 20.0219 -14.3069 166.1898 -0.9686 178.7845 -179.5466 0.2064 -121.8484 120.5545 -0.5255 58.3837 -59.2134 179.7067 -120.5397 121.433 0.4254 59.232 -58.7953 -179.8029 122.8298 5.3796 -115.9974 5.9072 -111.5431 127.0799 -115.1998 127.35 5.973 -125.7551 54.7503 -4.831 175.6744 116.7132 -62.7814 174.0511 -5.2588 -67.4096 113.2805 51.0984 -128.2116 1.4963 -178.9426 -179.0595 0.5016 179.5503 -59.7185 57.6531 0.1458 120.877 -121.7514 -176.8044 2.5039 3.5966 -177.0951 -78.2532 160.4685 44.9648 101.2637 -20.0145 -135.5183 4.1569 -175.7032 125.1913 -54.6688 -119.9546 60.1853 -179.7271 -0.1841 0.127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0492575800 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6475,.0853,-.3998;.5964,-1.4604,-1.4784;-4.6597,-2.1062,.3865;2.6239,-.8191,.8579;3.0684,-.1518,-.4196;1.6424,.0607,.0613;3.0783,-.2463,2.1872;2.4521,-2.3257,.8713;4.0124,1.0043,-.4621;.524,-.5378,-.698;5.3315,.928,-.2496;-1.8335,-.4236,-1.0644;6.0397,-.3587,.0865;6.2186,2.1425,-.338;-2.3883,-1.6968,-.4189;-2.9196,.6159,-.9009;-4.0357,.0954,-.3579;-3.8289,-1.3421,-.0566;-2.6786,2.0208,-1.3357;-5.3341,.7761,-.0534;-5.3407,1.6199,1.2021;-4.3045,1.87,1.9979;3.1202,-.8302,-1.2686;1.4088,1.0151,.5184;2.3559,-.4883,2.9724;4.0429,-.6777,2.4726;3.1997,.8372,2.1485;1.72,-2.6254,1.6282;2.1239,-2.7116,-.0931;3.4055,-2.7993,1.1276;3.5804,1.9723,-.7075;-1.5847,-.5749,-2.1185;6.5637,-.2697,1.0452;6.8038,-.5826,-.667;5.3603,-1.2091,.1451;6.991,2.0052,-1.1038;6.744,2.3088,.6099;5.6547,3.0456,-.5801;-1.8381,-1.9411,.4926;-2.3524,-2.5705,-1.0701;-3.547,2.6574,-1.1663;-1.8289,2.4373,-.7864;-2.4126,2.0523,-2.3985;-6.1055,.0036,.045;-5.6395,1.4061,-.8985;-6.3108,2.0473,1.4482;-4.4154,2.4876,2.8817;-3.3175,1.4649,1.8019; 0.5972725 0.1103021 0.1046461 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= 650 650 650 650 650 MxSgAt= 48 MxSgA2= 48. 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= 640 RedAO= T EigKep= 1.60D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.18D-07 NBFU= 639 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= 650 650 650 650 650 MxSgAt= 48 MxSgA2= 48. 1 1.22841832e+00 1.43686854e+00 -2.68552100e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002264573 -0.012373343 -0.004429450 0.001024670 0.013671313 0.005986681 -0.011473954 0.008097386 -0.007243207 0.002249810 0.003183005 -0.005891537 0.005155205 0.000905922 0.006759484 -0.007242743 -0.005107198 0.000986307 0.001113452 -0.002770130 -0.003152486 -0.000311746 0.004096934 -0.000557154 -0.002351510 -0.001961142 0.001125365 0.010488897 -0.003527787 -0.003905981 0.001170714 -0.000585978 0.000479953 -0.007868668 0.003312462 0.005222171 0.000790594 0.003626928 -0.000851315 0.001397325 -0.002993506 0.000689691 0.002660030 0.005440697 -0.001509818 0.002354307 -0.002701011 0.003348387 -0.002920136 0.000661219 -0.000102754 0.005959588 -0.005239406 0.004026357 -0.000266618 -0.002549176 0.001496995 -0.002527972 0.000894629 0.002038576 -0.003262752 -0.001730818 -0.000190026 0.003157282 -0.001679283 -0.003006877 -0.001124290 0.000376711 -0.000390555 -0.001065637 0.000727072 0.000652331 -0.001392101 0.000561191 -0.001609249 0.001890918 0.000899732 -0.000300357 0.000091201 -0.001259449 0.000879572 -0.001562534 -0.000127519 -0.001660678 -0.001455383 -0.000302085 0.002076136 0.002056451 0.000302650 -0.000806544 -0.000763192 -0.000933898 -0.000173078 0.002308108 -0.000143808 -0.000590723 0.001736572 -0.000615005 -0.001546183 0.001118911 0.000205114 0.002147668 -0.001132901 0.000963852 -0.000446569 0.001269557 0.000784020 0.002074177 0.001792628 0.000049065 -0.001702866 -0.001253073 -0.001537069 0.000141235 0.000677553 -0.001003246 -0.000218390 -0.000633856 0.000792535 0.000104315 -0.001524224 -0.000882903 -0.000010879 0.001937611 -0.000027638 -0.001425640 0.001262729 0.001069534 0.001761267 -0.000524653 0.001689456 -0.000948485 0.000018972 -0.000798127 0.001528307 -0.001755867 -0.000893762 0.000118943 -0.000197798 -0.001515380 -0.001313538 0.001193099 0.000947239 0.000340422 0.013671313 0.003203364 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.625718357050 -965.625719405795 -0.000001048745 -965.625719409419 -0.000000003624 -965.625719418326 -0.000000008906 -965.625719418970 -0.000000000644 -965.625719419335 -0.000000000365 -965.625719419271 0.000000000064 -965.625719419236 0.000000000035 -965.625719419184 0.000000000051 -965.625719419 9 9.613749856586e+02 -5.803416904434e+03 2.098356299962e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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) PT208624.200S Wed Oct 9 20:23:47 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.167245 -0.223864 -0.286588 0.416965 0.273722 -0.034090 -0.531605 -0.546285 -0.363875 -0.436515 0.332198 -0.633949 -0.780725 -0.590412 0.050226 -0.005622 1.200304 -0.278960 -0.505340 -0.897164 0.068914 -0.421726 0.172166 0.151526 0.150300 0.137660 0.140354 0.144994 0.173614 0.143124 0.105861 0.199729 0.145285 0.151742 0.143757 0.144566 0.142019 0.135350 0.200437 0.202967 0.156901 0.182215 0.159604 0.184856 0.160921 0.131712 0.130764 0.134723 -0.00000 -19.17563 -19.11685 -19.11174 -10.30868 -10.25922 -10.25038 -10.21101 -10.20691 -10.19493 -10.19116 -10.19110 -10.18714 -10.18659 -10.18474 -10.18442 -10.18318 -10.17103 -10.17101 -10.17024 -10.16962 -10.16625 -10.16470 -1.11528 -1.04519 -1.02956 -0.89333 -0.87607 -0.81777 -0.80838 -0.76837 -0.75330 -0.74148 -0.71630 -0.70196 -0.69992 -0.68828 -0.68085 -0.63572 -0.58259 -0.57185 -0.56918 -0.56058 -0.53933 -0.51639 -0.50621 -0.49306 -0.48398 -0.48107 -0.47264 -0.46935 -0.46280 -0.45933 -0.44876 -0.44545 -0.43647 -0.43560 -0.42683 -0.42422 -0.41249 -0.41142 -0.40888 -0.40101 -0.39677 -0.39499 -0.39106 -0.38922 -0.38518 -0.38015 -0.37523 -0.36526 -0.36352 -0.36094 -0.34858 -0.34470 -0.31924 -0.30150 -0.29945 -0.28954 -0.27299 -0.26752 -0.25432 -0.24480 -0.05918 -0.01455 -0.00915 -0.00504 -0.00062 0.00186 0.00935 0.01073 0.01457 0.02152 0.02573 0.02735 0.03202 0.03580 0.03734 0.04018 0.04552 0.04681 0.04977 0.05485 0.05861 0.05963 0.06012 0.06773 0.07139 0.07477 0.07600 0.07773 0.08197 0.08539 0.08636 0.08811 0.08997 0.09302 0.10131 0.10325 0.10638 0.11190 0.11299 0.11557 0.12234 0.12303 0.12704 0.12872 0.13034 0.13251 0.13448 0.13903 0.13996 0.14302 0.14749 0.15066 0.15413 0.15600 0.15927 0.16149 0.16411 0.16864 0.17121 0.17294 0.17846 0.17881 0.18350 0.18510 0.18706 0.18811 0.19085 0.19204 0.19352 0.19850 0.19914 0.20020 0.20264 0.20550 0.20740 0.21064 0.21318 0.21782 0.21953 0.22007 0.22491 0.22744 0.23037 0.23296 0.23581 0.23713 0.24090 0.24438 0.24678 0.24961 0.25478 0.25615 0.25983 0.26312 0.26737 0.26918 0.27043 0.27294 0.27506 0.27819 0.28137 0.28590 0.28934 0.29221 0.30010 0.30100 0.30518 0.30856 0.31427 0.31738 0.32064 0.32096 0.32563 0.32998 0.33205 0.33576 0.34044 0.34765 0.34863 0.35330 0.35820 0.36406 0.36946 0.36986 0.37377 0.37613 0.38248 0.39069 0.39260 0.40339 0.41052 0.41264 0.41513 0.42385 0.42954 0.43078 0.43463 0.43987 0.44547 0.45423 0.46442 0.46982 0.47563 0.48630 0.48951 0.49471 0.50857 0.51617 0.51707 0.52332 0.52671 0.52930 0.53042 0.53625 0.54516 0.54670 0.55266 0.55937 0.56652 0.57206 0.57428 0.58157 0.58757 0.59124 0.60371 0.60937 0.61180 0.61347 0.61777 0.62024 0.62712 0.63676 0.63741 0.64120 0.64555 0.65002 0.65295 0.65578 0.66020 0.66323 0.66646 0.66916 0.67321 0.67658 0.67882 0.68194 0.68580 0.68997 0.69344 0.69743 0.70227 0.70746 0.71059 0.71426 0.71499 0.72005 0.72473 0.73153 0.73639 0.74198 0.74261 0.74394 0.75613 0.75842 0.76690 0.77222 0.77656 0.77855 0.78232 0.79984 0.80388 0.80458 0.81108 0.82513 0.83301 0.83979 0.84607 0.84932 0.86083 0.86619 0.87800 0.88298 0.89931 0.90663 0.92301 0.92704 0.93475 0.94236 0.94875 0.97246 0.97318 0.98056 1.00302 1.00828 1.01369 1.02400 1.03950 1.05418 1.06868 1.08533 1.08690 1.09300 1.10237 1.12063 1.12900 1.13537 1.15019 1.15491 1.16032 1.16595 1.17182 1.19322 1.20898 1.21626 1.23292 1.24639 1.25981 1.27683 1.28476 1.29064 1.30105 1.31906 1.33008 1.33590 1.34373 1.35217 1.35879 1.36684 1.37844 1.39524 1.39804 1.40772 1.41580 1.41748 1.42590 1.43583 1.44338 1.45148 1.45358 1.45453 1.46481 1.46914 1.47170 1.47959 1.48348 1.48859 1.49223 1.50030 1.51646 1.52315 1.52710 1.53790 1.54364 1.54828 1.55651 1.56044 1.57223 1.57479 1.58165 1.58531 1.59494 1.60484 1.61120 1.61318 1.62161 1.63174 1.64036 1.64562 1.65177 1.65850 1.66959 1.67298 1.67416 1.68028 1.68113 1.68538 1.69005 1.69642 1.70661 1.71340 1.71667 1.72313 1.73015 1.73642 1.74143 1.74737 1.75266 1.76239 1.77333 1.77902 1.78977 1.79415 1.81005 1.81142 1.81763 1.82249 1.83364 1.83970 1.84423 1.85731 1.86286 1.86857 1.88285 1.88570 1.89950 1.90453 1.91409 1.92451 1.93439 1.94150 1.94867 1.96653 1.97540 1.98154 2.00530 2.01561 2.02136 2.02856 2.04319 2.05548 2.06378 2.07275 2.07832 2.08177 2.09716 2.10713 2.11608 2.12109 2.13264 2.14258 2.15356 2.16000 2.16634 2.17028 2.17797 2.18119 2.20421 2.21206 2.22836 2.23931 2.24584 2.25914 2.27503 2.29099 2.30276 2.31971 2.33718 2.35141 2.36479 2.37616 2.38449 2.39462 2.40971 2.42079 2.43653 2.44688 2.45590 2.46189 2.47174 2.47427 2.48459 2.48770 2.49251 2.50354 2.51280 2.51927 2.52465 2.52973 2.53815 2.54417 2.54649 2.55124 2.56259 2.56705 2.57871 2.58079 2.58723 2.60127 2.60314 2.62411 2.62883 2.63777 2.64178 2.64652 2.66030 2.66814 2.67100 2.67617 2.68669 2.69568 2.71830 2.72361 2.72670 2.74018 2.74937 2.75392 2.75855 2.77231 2.77867 2.78451 2.80187 2.81080 2.81781 2.82973 2.83839 2.85616 2.86517 2.86790 2.88719 2.89399 2.89769 2.90461 2.91403 2.92259 2.92901 2.94649 2.94971 2.96024 2.96345 2.97895 3.00034 3.02280 3.02668 3.05670 3.06328 3.07723 3.08488 3.10441 3.11620 3.13221 3.14925 3.15425 3.16176 3.17600 3.19050 3.19847 3.22498 3.22880 3.25446 3.26221 3.27829 3.30022 3.33525 3.37118 3.37493 3.38544 3.47692 3.48893 3.52544 3.56342 3.59196 3.63095 3.65645 3.67652 3.69437 3.69936 3.75371 3.75748 3.78380 3.78783 3.79486 3.80970 3.81385 3.82509 3.83179 3.84061 3.84448 3.85597 3.85715 3.87742 3.88894 3.98210 4.04000 4.07211 4.13472 4.18730 4.20368 4.25823 4.27089 4.29284 4.30741 4.34248 4.44260 4.52817 4.56471 4.59271 5.08768 5.09664 5.11876 5.23424 5.30191 5.40690 5.66875 5.75207 5.89469 23.64569 23.69020 23.76814 23.80443 23.82446 23.87363 23.87926 23.88516 23.90484 23.93040 23.94949 23.97199 23.97467 23.97789 23.98883 23.99990 24.20857 24.26636 24.27314 49.93210 50.02877 50.04102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.139007 -0.215542 -0.285264 0.554479 0.043172 -0.148529 -0.573297 -0.509393 -0.494749 -0.423553 0.542379 -0.524859 -0.756847 -0.555169 0.055173 0.031599 1.137312 -0.338574 -0.511015 -0.884410 0.073012 -0.427444 0.180904 0.156232 0.151755 0.139200 0.144380 0.145029 0.168292 0.143263 0.110799 0.197634 0.149035 0.151807 0.149847 0.144911 0.143660 0.137751 0.202390 0.202063 0.160169 0.179452 0.163140 0.185618 0.163364 0.133227 0.131794 0.136795 -0.00000 1.16946874e+00 1.42551485e+00 -9.01811149e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9725 3.6233 -0.2292 4.6922 -132.9063 -139.9455 -135.4452 -13.9026 10.1907 -1.6652 3.1927 -3.8466 0.6538 -13.9026 10.1907 -1.6652 102.9836 6.6245 -4.3749 25.7440 81.4455 -26.9640 -10.2227 4.8897 -3.1799 -14.0792 -11693.6161 -1756.8565 -1019.4176 -409.0773 113.6725 -28.9694 6.0679 20.0943 5.9234 -2420.2709 -2182.4527 -446.1101 61.7781 23.3072 -15.1958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.6257194 2.234E-9 5.868E-6 2.2151349,-2.6278264,0.4126915,8.2559904,-9.9224824,-0.4359346 C01 [X(C19H26O3)] 1.2096218 -1.3090398 0.4807414 -0.000005742 -0.000014610 -0.000005664 -0.000003887 0.000000884 -0.000002149 -0.000001257 -0.000000540 -0.000003630 0.000009366 0.000015130 0.000010735 0.000014029 -0.000012123 0.000002670 -0.000034676 0.000001097 -0.000008480 -0.000010979 -0.000005958 -0.000011092 0.000003682 -0.000000841 -0.000006660 -0.000006043 -0.000001013 0.000003071 0.000020850 0.000006944 0.000003779 0.000007042 0.000000062 0.000003930 -0.000009205 0.000014175 0.000013584 0.000003779 0.000003488 0.000016203 0.000003050 0.000003098 0.000003523 0.000004037 -0.000009829 -0.000010129 0.000002809 -0.000001925 -0.000002785 -0.000000025 -0.000002530 -0.000002298 -0.000000145 0.000004067 0.000007751 0.000002979 0.000003704 0.000005909 0.000002212 -0.000002913 -0.000003729 0.000001759 -0.000000151 0.000003423 -0.000000642 0.000001727 -0.000001869 -0.000002820 0.000002145 -0.000001406 0.000004603 0.000000099 -0.000002284 0.000000246 -0.000003487 0.000002220 -0.000004469 -0.000000091 -0.000001614 0.000002203 0.000004007 -0.000001973 -0.000001918 0.000001334 0.000002605 -0.000001324 -0.000000066 0.000002228 -0.000002469 -0.000001997 -0.000000103 0.000001405 -0.000002191 -0.000004054 0.000005529 -0.000000918 -0.000002517 -0.000002806 -0.000001333 -0.000004470 0.000000269 0.000002249 -0.000002794 0.000007510 -0.000001265 0.000000073 -0.000001237 -0.000000399 -0.000002605 0.000000280 -0.000000575 -0.000001705 -0.000001048 0.000001198 0.000000409 0.000001311 0.000005357 0.000001785 -0.000003002 -0.000000820 0.000004086 -0.000000924 -0.000001529 0.000001079 -0.000002035 -0.000003402 -0.000002467 0.000000284 -0.000001131 -0.000002357 -0.000000091 0.000000490 -0.000001503 -0.000002615 0.000001134 0.000000319 0.000000024 -0.000001232 0.000001302 -0.000000256 0.000000327 -0.000000578 0.000000359 0.000000150 0.000000231 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.573,-.0217,.4169;.5867,1.7951,1.0912;-4.6236,1.7401,-.9999;2.708,.6556,-.9538;3.1312,.3549,.4623;1.7289,-.0281,.0189;3.223,-.2204,-2.0803;2.49,2.1009,-1.3577;4.1088,-.7147,.8225;.5683,.7014,.5724;5.4311,-.6448,.6285;-1.7951,.5944,.9004;6.1095,.5393,-.0101;6.3521,-1.7613,1.0467;-2.368,1.6378,-.0632;-2.8426,-.4932,.984;-3.9561,-.1722,.2995;-3.7843,1.1473,-.3561;-2.5723,-1.7298,1.7707;-5.2221,-.9574,.1497;-5.1617,-2.094,-.8468;-4.0929,-2.4994,-1.527;3.1342,1.2295,1.1095;1.5401,-1.0759,-.1831;2.5193,-.2153,-2.9181;4.1824,.1602,-2.4443;3.3766,-1.2526,-1.7618;1.7739,2.1685,-2.1832;2.1188,2.7077,-.5328;3.4361,2.5293,-1.7047;3.6993,-1.6036,1.2981;-1.5856,1.0198,1.8858;6.6669,.2281,-.9012;6.8414,.9776,.6783;5.4063,1.3196,-.301;7.0946,-1.4032,1.7695;6.9129,-2.1444,.1859;5.8089,-2.5933,1.4994;-1.7962,1.6616,-.9938;-2.3804,2.6497,.3424;-3.4145,-2.4213,1.7502;-1.6927,-2.24,1.3669;-2.3402,-1.478,2.8118;-6.0134,-.266,-.1619;-5.5351,-1.3614,1.1209;-6.1095,-2.607,-.9975;-4.1557,-3.3264,-2.2249;-3.1258,-2.0201,-1.4186; Gaussian 16 GINC-CIBELES21 APULGAR Optimization Bioallethrin CONF217 gas EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.573,-.0217,.4169;.5867,1.7951,1.0912;-4.6236,1.7401,-.9999;2.708,.6556,-.9538;3.1312,.3549,.4623;1.7289,-.0281,.0189;3.223,-.2204,-2.0803;2.49,2.1009,-1.3577;4.1088,-.7147,.8225;.5683,.7014,.5724;5.4311,-.6448,.6285;-1.7951,.5944,.9004;6.1095,.5393,-.0101;6.3521,-1.7613,1.0467;-2.368,1.6378,-.0632;-2.8426,-.4932,.984;-3.9561,-.1722,.2995;-3.7843,1.1473,-.3561;-2.5723,-1.7298,1.7707;-5.2221,-.9574,.1497;-5.1617,-2.094,-.8468;-4.0929,-2.4994,-1.527;3.1342,1.2295,1.1095;1.5401,-1.0759,-.1831;2.5193,-.2153,-2.9181;4.1824,.1602,-2.4443;3.3766,-1.2526,-1.7618;1.7739,2.1685,-2.1832;2.1188,2.7077,-.5328;3.4361,2.5293,-1.7047;3.6993,-1.6036,1.2981;-1.5856,1.0198,1.8858;6.6669,.2281,-.9012;6.8414,.9776,.6783;5.4063,1.3196,-.301;7.0946,-1.4032,1.7695;6.9129,-2.1444,.1859;5.8089,-2.5933,1.4994;-1.7962,1.6616,-.9938;-2.3804,2.6497,.3424;-3.4145,-2.4213,1.7502;-1.6927,-2.24,1.3669;-2.3402,-1.478,2.8118;-6.0134,-.266,-.1619;-5.5351,-1.3614,1.1209;-6.1095,-2.607,-.9975;-4.1557,-3.3264,-2.2249;-3.1258,-2.0201,-1.4186; Optimization Bioallethrin CONF217 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 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3601 1.4516 1.2106 1.2126 1.5083 1.5402 1.5171 1.5164 1.5198 1.4932 1.088 1.4784 1.0836 1.0941 1.0945 1.091 1.0949 1.0893 1.095 1.3383 1.0881 1.5067 1.5065 1.5315 1.5123 1.0936 1.0962 1.0962 1.09 1.0963 1.0964 1.0919 1.5272 1.0924 1.0903 1.3459 1.4903 1.4833 1.4973 1.09 1.0941 1.096 1.5127 1.0961 1.0974 1.3302 1.0882 1.0839 1.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.2788 119.1301 118.7135 115.3636 119.9958 113.6634 123.5713 113.5186 119.5998 112.2574 115.4989 121.0931 114.9791 119.3848 117.312 114.2169 110.3379 110.1005 112.1678 107.9073 108.5742 107.618 110.7174 112.2258 109.4578 108.2784 107.5758 108.4478 125.0681 116.3695 118.5483 122.8257 110.7016 126.4708 123.1839 121.678 115.1377 113.2317 107.2364 107.694 105.4084 111.9397 111.2675 110.5118 110.4047 112.6635 106.5284 108.3179 108.1883 110.7898 110.7177 112.0645 106.5783 108.2071 108.2799 104.4007 110.802 113.7361 109.212 111.0289 107.6139 111.9217 120.0201 128.0559 109.9475 128.7053 121.3458 125.9208 126.1148 107.9604 112.1108 109.7532 110.4422 108.5639 109.1017 106.7033 115.2236 107.9445 110.2199 108.3938 108.5277 106.1347 126.7249 114.2463 119.0287 121.014 122.0393 116.9453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 0.5206 -179.0041 79.4366 -164.72 -44.8777 4.0643 152.5288 -141.9499 6.5146 -141.821 2.2156 0.0408 144.0774 153.2109 -87.7874 32.023 85.1211 -155.8771 -36.0668 -59.1504 59.8514 179.6617 -153.4418 -32.3255 88.1324 -83.69 37.4263 157.8842 58.774 179.8904 -59.6517 134.9017 -10.2453 -5.2244 -150.3714 74.0901 -107.304 147.2849 -34.1092 -73.8143 104.7916 129.9817 -49.5216 -160.4748 20.0219 -14.3069 166.1898 -0.9686 178.7845 -179.5466 0.2064 -121.8484 120.5545 -0.5255 58.3837 -59.2134 179.7067 -120.5397 121.433 0.4254 59.232 -58.7953 -179.8029 122.8298 5.3796 -115.9974 5.9072 -111.5431 127.0799 -115.1998 127.35 5.973 -125.7551 54.7503 -4.831 175.6744 116.7132 -62.7814 174.0511 -5.2588 -67.4096 113.2805 51.0984 -128.2116 1.4963 -178.9426 -179.0595 0.5016 179.5503 -59.7185 57.6531 0.1458 120.877 -121.7514 -176.8044 2.5039 3.5966 -177.0951 -78.2532 160.4685 44.9648 101.2637 -20.0145 -135.5183 4.1569 -175.7032 125.1913 -54.6688 -119.9546 60.1853 -179.7271 -0.1841 0.127 179.67 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00111 0.00120 0.00169 0.00174 0.00219 0.00256 0.00277 0.00312 0.00438 0.00488 0.00813 0.01289 0.01400 0.01536 0.01831 0.01904 0.01915 0.01984 0.02056 0.02225 0.02349 0.02767 0.02925 0.03188 0.03244 0.03564 0.03724 0.03965 0.04072 0.04441 0.04532 0.04548 0.04585 0.04592 0.04718 0.04959 0.05175 0.05427 0.05606 0.05614 0.05718 0.05809 0.05844 0.05972 0.06110 0.06504 0.06620 0.06893 0.08599 0.08919 0.09143 0.10428 0.11302 0.11962 0.12006 0.12060 0.12170 0.12216 0.12325 0.12401 0.12555 0.13379 0.13573 0.13873 0.14033 0.14117 0.14233 0.14463 0.14493 0.14517 0.14545 0.15112 0.15661 0.16046 0.16984 0.17404 0.18084 0.18284 0.18375 0.18986 0.19751 0.20576 0.20725 0.21309 0.21809 0.22469 0.22777 0.23087 0.23380 0.23847 0.25812 0.25973 0.27304 0.28596 0.30028 0.30075 0.31650 0.31701 0.31717 0.31939 0.32001 0.32042 0.32324 0.32437 0.32461 0.32655 0.32709 0.32730 0.32891 0.32955 0.33333 0.33392 0.33557 0.33594 0.33863 0.33905 0.34099 0.34115 0.34309 0.34373 0.34452 0.34625 0.34656 0.34706 0.34761 0.34900 0.35060 0.35390 0.35722 0.36404 0.38232 0.44586 0.54349 0.61376 0.62511 0.82495 0.83898 Angle between quadratic step and forces= 71.08 degrees. 1 2 3 0.00203730 0.00000278 0.00000000 0.00000139 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.57013 2.74317 2.28767 2.29147 2.85020 2.91055 2.86687 2.86558 2.87202 2.82174 2.05601 2.79370 2.04779 2.06764 2.06838 2.06169 2.06908 2.05854 2.06922 2.52895 2.05623 2.84727 2.84686 2.89409 2.85777 2.06653 2.07149 2.07158 2.05972 2.07176 2.07196 2.06347 2.88602 2.06436 2.06036 2.54347 2.81621 2.80297 2.82947 2.05976 2.06764 2.07116 2.85864 2.07125 2.07384 2.51374 2.05647 2.04828 2.04999 2.02945 2.07921 2.07194 2.01348 2.09432 1.98380 2.15673 1.98127 2.08741 1.95926 2.01584 2.11347 2.00676 2.08366 2.04748 1.99346 1.92576 1.92162 1.95770 1.88334 1.89498 1.87829 1.93238 1.95871 1.91040 1.88982 1.87755 1.89277 2.18285 2.03103 2.06906 2.14371 1.93211 2.20733 2.14996 2.12368 2.00953 1.97627 1.87163 1.87962 1.83972 1.95372 1.94199 1.92880 1.92692 1.96635 1.85927 1.89050 1.88824 1.93365 1.93239 1.95589 1.86014 1.88857 1.88984 1.82214 1.93386 1.98507 1.90611 1.93782 1.87822 1.95340 2.09475 2.23500 1.91895 2.24633 2.11788 2.19773 2.20112 1.88426 1.95670 1.91555 1.92758 1.89480 1.90418 1.86232 2.01103 1.88399 1.92370 1.89183 1.89416 1.85240 2.21177 1.99397 2.07744 2.11209 2.12999 2.04108 0.00909 -3.12421 1.38643 -2.87491 -0.78326 0.07094 2.66213 -2.47749 0.11370 -2.47524 0.03867 0.00071 2.51462 2.67403 -1.53218 0.55891 1.48564 -2.72057 -0.62948 -1.03237 1.04460 3.13569 -2.67806 -0.56419 1.53820 -1.46067 0.65321 2.75560 1.02580 3.13968 -1.04112 2.35448 -0.17881 -0.09118 -2.62448 1.29312 -1.87281 2.57061 -0.59532 -1.28830 1.82896 2.26861 -0.86432 -2.80081 0.34945 -0.24970 2.90056 -0.01690 3.12038 -3.13368 0.00360 -2.12666 2.10407 -0.00917 1.01899 -1.03347 3.13647 -2.10381 2.11941 0.00743 1.03379 -1.02617 -3.13815 2.14378 0.09389 -2.02454 0.10310 -1.94679 2.21796 -2.01062 2.22268 0.10425 -2.19484 0.95557 -0.08432 3.06610 2.03703 -1.09574 3.03777 -0.09178 -1.17652 1.97712 0.89183 -2.23771 0.02611 -3.12314 -3.12518 0.00875 3.13374 -1.04228 1.00624 0.00254 2.10970 -2.12496 -3.08582 0.04370 0.06277 -3.09089 -1.36578 2.80070 0.78478 1.76739 -0.34932 -2.36524 0.07255 -3.06660 2.18500 -0.95415 -2.09360 1.05043 -3.13683 -0.00321 0.00222 3.13583 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.5972725 0.1103021 0.1046461 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= 640 RedAO= T EigKep= 1.60D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.18D-07 NBFU= 639 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= 650 650 650 650 650 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.625719419151 -965.625719419 1 9.613749864648e+02 -5.803416906526e+03 2.098356301247e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14921 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 144 IRICut= 360 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.02% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.50D+02 5.68D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 6.23D+01 1.85D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.72D-01 6.25D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.57D-03 3.39D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 3.50D-06 1.40D-04. 118 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 4.97D-09 4.11D-06. 27 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 5.50D-12 1.44D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 5.51D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 868 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.33 Bohr**3. 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1.16595 1.17182 1.19322 1.20898 1.21626 1.23292 1.24639 1.25981 1.27683 1.28476 1.29064 1.30105 1.31906 1.33008 1.33590 1.34373 1.35217 1.35879 1.36684 1.37844 1.39524 1.39804 1.40772 1.41580 1.41748 1.42590 1.43583 1.44338 1.45148 1.45358 1.45453 1.46481 1.46914 1.47170 1.47959 1.48348 1.48859 1.49223 1.50030 1.51646 1.52315 1.52710 1.53790 1.54364 1.54828 1.55651 1.56044 1.57223 1.57479 1.58165 1.58531 1.59494 1.60484 1.61120 1.61318 1.62161 1.63174 1.64036 1.64562 1.65177 1.65850 1.66959 1.67298 1.67416 1.68028 1.68113 1.68538 1.69005 1.69642 1.70661 1.71340 1.71667 1.72313 1.73015 1.73642 1.74143 1.74737 1.75266 1.76239 1.77333 1.77902 1.78977 1.79415 1.81005 1.81142 1.81763 1.82249 1.83364 1.83970 1.84423 1.85731 1.86286 1.86857 1.88285 1.88570 1.89950 1.90453 1.91409 1.92451 1.93439 1.94150 1.94867 1.96653 1.97540 1.98154 2.00530 2.01561 2.02136 2.02856 2.04319 2.05548 2.06378 2.07275 2.07832 2.08177 2.09716 2.10713 2.11608 2.12109 2.13264 2.14258 2.15356 2.16000 2.16634 2.17028 2.17797 2.18119 2.20421 2.21206 2.22836 2.23931 2.24584 2.25914 2.27503 2.29099 2.30276 2.31971 2.33718 2.35141 2.36479 2.37616 2.38449 2.39462 2.40971 2.42079 2.43653 2.44688 2.45590 2.46189 2.47174 2.47427 2.48459 2.48770 2.49251 2.50354 2.51280 2.51927 2.52465 2.52973 2.53815 2.54417 2.54649 2.55124 2.56259 2.56705 2.57871 2.58079 2.58723 2.60127 2.60314 2.62411 2.62883 2.63777 2.64178 2.64652 2.66030 2.66814 2.67100 2.67617 2.68669 2.69568 2.71830 2.72361 2.72670 2.74018 2.74937 2.75392 2.75855 2.77231 2.77867 2.78451 2.80187 2.81080 2.81781 2.82973 2.83839 2.85616 2.86517 2.86790 2.88719 2.89399 2.89769 2.90461 2.91403 2.92259 2.92901 2.94649 2.94971 2.96024 2.96345 2.97895 3.00034 3.02280 3.02668 3.05670 3.06328 3.07723 3.08488 3.10441 3.11620 3.13221 3.14925 3.15425 3.16176 3.17600 3.19050 3.19847 3.22498 3.22880 3.25446 3.26221 3.27829 3.30022 3.33525 3.37118 3.37493 3.38544 3.47692 3.48893 3.52544 3.56342 3.59196 3.63095 3.65645 3.67652 3.69437 3.69936 3.75371 3.75748 3.78380 3.78783 3.79486 3.80970 3.81385 3.82509 3.83179 3.84061 3.84448 3.85597 3.85715 3.87742 3.88894 3.98210 4.04000 4.07211 4.13472 4.18730 4.20368 4.25823 4.27089 4.29284 4.30741 4.34248 4.44260 4.52817 4.56471 4.59271 5.08768 5.09664 5.11876 5.23424 5.30191 5.40690 5.66875 5.75207 5.89469 23.64569 23.69020 23.76814 23.80443 23.82446 23.87363 23.87926 23.88516 23.90484 23.93040 23.94949 23.97199 23.97467 23.97789 23.98883 23.99990 24.20857 24.26636 24.27314 49.93210 50.02877 50.04102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.139007 -0.215542 -0.285264 0.554479 0.043172 -0.148529 -0.573297 -0.509393 -0.494748 -0.423553 0.542378 -0.524859 -0.756847 -0.555169 0.055173 0.031599 1.137312 -0.338574 -0.511015 -0.884410 0.073012 -0.427444 0.180904 0.156232 0.151755 0.139200 0.144380 0.145029 0.168292 0.143263 0.110799 0.197634 0.149035 0.151807 0.149847 0.144911 0.143660 0.137751 0.202390 0.202063 0.160169 0.179452 0.163140 0.185618 0.163364 0.133227 0.131794 0.136795 -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 O O O C C C C C C C C C C C C C C C C C C C 0.139007 -0.215542 -0.285264 0.554479 0.224076 0.007703 -0.137962 -0.052809 -0.383950 -0.423553 0.542378 -0.327224 -0.306158 -0.128848 0.459626 0.031599 1.137312 -0.338574 -0.008254 -0.535427 0.206239 -0.158855 0.00000 1.16946920e+00 1.42551554e+00 -9.01820000e-02 3.04329506e+02 1.13428989e+01 2.14655078e+02 -2.80359844e+00 -4.82301593e+00 1.90017002e+02 -2.0330 -1.5080 -0.0007 -0.0003 0.0003 2.0333 15.5790 19.4079 30.4107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5048 19.4021 30.4066 36.3881 46.4108 63.6778 87.5102 90.1333 99.1200 116.1291 126.2072 129.1189 143.6819 153.8729 165.0917 170.8845 188.1964 202.5299 221.3779 236.6214 271.9679 277.5067 289.1452 314.2554 331.1423 348.5297 353.5987 364.3159 401.3920 430.0210 440.3427 457.5946 480.9609 513.6478 525.5285 553.1169 577.2271 588.4256 621.9785 635.0454 699.5443 702.5372 730.2557 742.4310 791.1848 823.6763 834.3479 861.5692 874.2957 896.1265 911.5726 946.4897 950.8225 965.0727 966.4570 977.4054 980.2885 991.2205 1008.6382 1014.9835 1029.6205 1036.9622 1043.1844 1047.8304 1059.2970 1061.6008 1081.3695 1094.9844 1102.1167 1109.2042 1114.6273 1140.5463 1164.2239 1171.4133 1186.2763 1207.3847 1217.8455 1240.5485 1247.1695 1270.6910 1310.4084 1312.7359 1330.2282 1337.5616 1353.5015 1368.9760 1381.1962 1381.8030 1411.7048 1416.2718 1417.2945 1420.2161 1429.9646 1446.7124 1449.9067 1457.1586 1471.3620 1473.5605 1475.2740 1483.6361 1486.0480 1488.9753 1491.5724 1494.8240 1496.3597 1512.3252 1513.7348 1697.0671 1705.9393 1719.8117 1765.5679 1777.0640 3002.9840 3005.5441 3009.8761 3016.1203 3018.7704 3022.3083 3042.1669 3045.8923 3049.5678 3052.9446 3066.8504 3068.4240 3070.3715 3077.2988 3095.7288 3107.3122 3107.7725 3116.9970 3118.7868 3119.0381 3122.4202 3123.7851 3128.2863 3136.3476 3162.2017 3215.4052 4.0224 4.6026 3.7469 3.3107 3.9132 5.5442 3.9348 3.7147 3.1142 1.6065 1.6495 2.7742 2.0774 1.0524 3.5875 2.8676 1.4207 1.2240 1.8825 1.5975 2.2806 2.2794 3.1485 2.9758 3.1200 5.2786 3.1145 3.7092 2.4687 2.6500 3.1853 2.4564 2.7405 3.5854 2.2823 1.6089 3.0906 2.9115 3.9596 4.4379 3.3540 4.4785 3.8677 3.6394 3.5861 3.0656 2.9707 2.2957 2.5438 2.8979 2.5003 2.0055 1.7537 1.4000 1.9256 1.5920 1.8557 1.6145 1.2562 1.9311 1.1509 2.4857 2.0340 2.1470 1.9235 2.1806 1.6922 1.6780 1.6795 1.5294 1.9299 1.8523 1.8659 2.3287 1.4643 1.9567 2.4418 1.3212 2.2133 1.6175 1.9908 1.9900 1.3030 1.9941 1.4608 1.3349 1.5683 1.6610 1.3805 1.3218 1.4715 1.2346 1.2389 1.1965 1.1805 2.0662 1.0879 1.0462 1.0850 1.0485 1.0443 1.0694 1.0487 1.0893 1.0449 1.0455 1.1428 4.6691 7.4833 6.7569 11.6687 12.3958 1.0382 1.0642 1.0401 1.0390 1.0413 1.0371 1.0957 1.0994 1.0988 1.0843 1.1012 1.0630 1.0949 1.1012 1.0996 1.0998 1.0871 1.1020 1.0937 1.0910 1.0997 1.0737 1.0971 1.0756 1.0885 1.1155 0.0006 0.0010 0.0020 0.0026 0.0050 0.0132 0.0178 0.0178 0.0180 0.0128 0.0155 0.0273 0.0253 0.0147 0.0576 0.0493 0.0296 0.0296 0.0544 0.0527 0.0994 0.1034 0.1551 0.1731 0.2016 0.3778 0.2294 0.2901 0.2343 0.2887 0.3639 0.3031 0.3735 0.5573 0.3714 0.2900 0.6067 0.5940 0.9025 1.0545 0.9671 1.3023 1.2152 1.1819 1.3226 1.2254 1.2184 1.0040 1.1456 1.3711 1.2241 1.0586 0.9341 0.7682 1.0597 0.8961 1.0507 0.9346 0.7529 1.1721 0.7188 1.5748 1.3041 1.3889 1.2717 1.4480 1.1659 1.1854 1.2019 1.1087 1.4127 1.4197 1.4901 1.8827 1.2141 1.6806 2.1338 1.1980 2.0283 1.5387 2.0142 2.0205 1.3584 2.1020 1.5767 1.4740 1.7628 1.8686 1.6209 1.5621 1.7416 1.4671 1.4926 1.4755 1.4622 2.5849 1.3876 1.3384 1.3913 1.3598 1.3588 1.3969 1.3746 1.4341 1.3785 1.4089 1.5428 7.9229 12.8313 11.7749 21.4310 23.0638 5.5159 5.6639 5.5514 5.5689 5.5908 5.5816 5.9747 6.0095 6.0206 5.9545 6.1022 5.8966 6.0815 6.1440 6.2089 6.2568 6.1859 6.3080 6.2680 6.2533 6.3169 6.1727 6.3255 6.2340 6.4131 6.7952 0.2746 0.6216 0.4635 0.3245 0.7191 2.0995 1.2230 0.1071 2.6130 0.5230 0.2775 0.1514 0.1486 0.3319 1.1198 1.7687 0.3224 0.9011 1.0897 1.0848 1.2796 1.7662 4.7978 0.7970 2.9198 16.7046 0.7681 4.3063 0.2585 1.4938 1.5918 1.1479 7.4123 0.9695 2.8340 8.1469 4.1000 3.2391 5.5932 5.3412 1.7339 5.9791 5.8883 26.7334 2.0714 8.3561 5.2294 22.2418 9.7971 11.3848 0.6370 16.6373 37.8394 0.9214 21.6089 1.5614 13.3968 7.0396 4.7081 66.2512 13.8668 12.5864 50.2620 14.3754 3.0409 1.8711 1.0266 17.7143 3.4063 6.4203 18.2772 197.1834 9.0178 547.3181 49.7988 18.5831 4.7166 19.2505 82.2971 9.8486 50.4158 45.3604 1.9248 3.7636 35.7228 35.0146 7.7442 11.5238 12.3732 11.1588 25.9559 2.5206 7.7429 3.2837 5.8153 125.6306 20.7991 1.6730 0.8042 5.3955 2.1512 22.3318 2.7755 10.7888 15.2400 16.6250 4.2953 39.1144 59.0386 7.4620 208.6621 330.2527 28.5173 23.3750 51.9770 20.1281 13.4311 43.8426 3.5999 5.5328 37.1935 10.5144 21.0119 2.3626 7.2479 37.9846 19.8547 16.0632 1.1110 3.4718 6.5399 39.3521 17.5753 19.3305 4.7607 7.5053 4.2741 15.7074 0.00 0.08 -0.06 -0.00 0.05 -0.02 0.08 -0.06 -0.02 -0.06 0.09 0.03 0.01 -0.00 -0.00 0.00 0.08 -0.06 -0.07 0.15 0.00 -0.12 0.10 0.11 0.06 -0.05 -0.04 0.00 0.07 -0.05 0.05 -0.10 -0.01 0.00 0.06 -0.05 -0.02 -0.11 0.08 0.11 -0.15 -0.05 0.05 0.03 -0.06 -0.03 0.02 -0.00 0.00 -0.02 0.01 0.05 -0.02 -0.02 -0.08 0.04 0.02 -0.01 -0.07 0.05 -0.02 -0.11 0.08 -0.01 -0.10 0.06 0.00 -0.06 0.04 0.02 0.12 -0.12 -0.11 0.24 -0.00 -0.10 0.13 0.06 -0.03 0.15 -0.06 -0.16 0.18 0.11 -0.11 0.06 0.12 -0.15 0.07 0.17 0.11 -0.04 -0.11 -0.02 0.08 -0.05 -0.04 -0.09 0.09 -0.01 -0.19 0.12 -0.06 -0.08 0.11 0.12 -0.23 -0.03 0.10 -0.12 -0.05 0.16 -0.13 -0.12 0.08 0.03 -0.07 0.07 0.04 -0.07 -0.09 0.01 0.05 -0.08 0.05 0.01 -0.10 0.07 0.01 0.01 -0.09 0.04 -0.05 -0.05 0.07 -0.02 -0.14 0.11 -0.01 -0.13 0.08 0.00 -0.06 0.03 -0.02 -0.01 -0.09 0.00 0.02 -0.11 0.08 0.01 0.18 -0.05 -0.01 -0.05 -0.01 0.01 -0.03 -0.03 -0.00 -0.07 -0.10 -0.04 -0.03 -0.05 -0.01 -0.08 -0.02 0.01 0.02 -0.01 0.01 -0.10 -0.03 0.02 0.10 -0.02 -0.03 -0.07 -0.04 0.03 0.16 -0.04 0.03 0.15 0.01 -0.03 -0.04 -0.03 -0.04 -0.06 0.01 -0.02 0.04 0.04 -0.01 0.07 -0.06 -0.05 -0.13 0.04 -0.01 0.11 0.14 0.05 0.07 0.20 0.09 -0.03 0.01 0.02 -0.04 -0.04 -0.01 -0.06 -0.13 -0.04 -0.06 -0.11 -0.05 0.00 -0.09 -0.04 -0.01 -0.08 -0.03 -0.11 -0.02 0.00 -0.10 -0.06 -0.02 -0.06 -0.01 0.00 -0.02 -0.03 -0.04 -0.07 -0.11 0.04 0.19 0.02 0.04 0.21 -0.03 0.03 0.11 0.02 0.03 0.20 -0.10 0.05 0.18 -0.03 0.03 0.10 0.07 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oldchk=opt-b3lyp-pople.chk #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 Bioallethrin CONF217 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6475,.0853,-.3998;.5964,-1.4604,-1.4784;-4.6597,-2.1062,.3865;2.6239,-.8191,.8579;3.0684,-.1518,-.4196;1.6424,.0607,.0613;3.0783,-.2463,2.1872;2.4521,-2.3257,.8713;4.0124,1.0043,-.4621;.524,-.5378,-.698;5.3315,.928,-.2496;-1.8335,-.4236,-1.0644;6.0397,-.3587,.0865;6.2186,2.1425,-.338;-2.3883,-1.6968,-.4189;-2.9196,.6159,-.9009;-4.0357,.0954,-.3579;-3.8289,-1.3421,-.0566;-2.6786,2.0208,-1.3357;-5.3341,.7761,-.0534;-5.3407,1.6199,1.2021;-4.3045,1.87,1.9979;3.1202,-.8302,-1.2686;1.4088,1.0151,.5184;2.3559,-.4883,2.9724;4.0429,-.6777,2.4726;3.1997,.8372,2.1485;1.72,-2.6254,1.6282;2.1239,-2.7116,-.0931;3.4055,-2.7993,1.1276;3.5804,1.9723,-.7075;-1.5847,-.5749,-2.1185;6.5637,-.2697,1.0452;6.8038,-.5826,-.667;5.3603,-1.2091,.1451;6.991,2.0052,-1.1038;6.744,2.3088,.6099;5.6547,3.0456,-.5801;-1.8381,-1.9411,.4926;-2.3524,-2.5705,-1.0701;-3.547,2.6574,-1.1663;-1.8289,2.4373,-.7864;-2.4126,2.0523,-2.3985;-6.1055,.0036,.045;-5.6395,1.4061,-.8985;-6.3108,2.0473,1.4482;-4.4154,2.4876,2.8817;-3.3175,1.4649,1.8019; 0.5972725 0.1103021 0.1046461 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= 640 RedAO= T EigKep= 1.60D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.18D-07 NBFU= 639 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= 650 650 650 650 650 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.625719419229 -965.625719419 1 9.613749850000e+02 -5.803416905616e+03 2.098356301802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. PT347.300S Wed Oct 9 22:27:07 2024 -19.17563 -19.11685 -19.11174 -10.30868 -10.25922 -10.25038 -10.21101 -10.20691 -10.19493 -10.19116 -10.19110 -10.18714 -10.18659 -10.18474 -10.18442 -10.18318 -10.17103 -10.17101 -10.17024 -10.16962 -10.16625 -10.16470 -1.11528 -1.04519 -1.02956 -0.89333 -0.87607 -0.81777 -0.80838 -0.76837 -0.75330 -0.74148 -0.71630 -0.70196 -0.69992 -0.68828 -0.68085 -0.63572 -0.58259 -0.57185 -0.56918 -0.56058 -0.53933 -0.51639 -0.50621 -0.49306 -0.48398 -0.48107 -0.47264 -0.46935 -0.46280 -0.45933 -0.44876 -0.44545 -0.43647 -0.43560 -0.42683 -0.42422 -0.41249 -0.41142 -0.40888 -0.40101 -0.39677 -0.39499 -0.39106 -0.38922 -0.38518 -0.38015 -0.37523 -0.36526 -0.36352 -0.36094 -0.34858 -0.34470 -0.31924 -0.30150 -0.29945 -0.28954 -0.27299 -0.26752 -0.25432 -0.24480 -0.05918 -0.01455 -0.00915 -0.00504 -0.00062 0.00186 0.00935 0.01073 0.01457 0.02152 0.02573 0.02735 0.03202 0.03580 0.03734 0.04018 0.04552 0.04681 0.04977 0.05485 0.05861 0.05963 0.06012 0.06773 0.07139 0.07477 0.07600 0.07773 0.08197 0.08539 0.08636 0.08811 0.08997 0.09302 0.10131 0.10325 0.10638 0.11190 0.11299 0.11557 0.12234 0.12303 0.12704 0.12872 0.13034 0.13251 0.13448 0.13903 0.13996 0.14302 0.14749 0.15066 0.15413 0.15600 0.15927 0.16149 0.16411 0.16864 0.17121 0.17294 0.17846 0.17881 0.18350 0.18510 0.18706 0.18811 0.19085 0.19204 0.19352 0.19850 0.19914 0.20020 0.20264 0.20550 0.20740 0.21064 0.21318 0.21782 0.21953 0.22007 0.22491 0.22744 0.23037 0.23296 0.23581 0.23713 0.24090 0.24438 0.24678 0.24961 0.25478 0.25615 0.25983 0.26312 0.26737 0.26918 0.27043 0.27294 0.27506 0.27819 0.28137 0.28590 0.28934 0.29221 0.30010 0.30100 0.30518 0.30856 0.31427 0.31738 0.32064 0.32096 0.32563 0.32998 0.33205 0.33576 0.34044 0.34765 0.34863 0.35330 0.35820 0.36406 0.36946 0.36986 0.37377 0.37613 0.38248 0.39069 0.39260 0.40339 0.41052 0.41264 0.41513 0.42385 0.42954 0.43078 0.43463 0.43987 0.44547 0.45423 0.46442 0.46982 0.47563 0.48630 0.48951 0.49471 0.50857 0.51617 0.51707 0.52332 0.52671 0.52930 0.53042 0.53625 0.54516 0.54670 0.55266 0.55937 0.56652 0.57206 0.57428 0.58157 0.58757 0.59124 0.60371 0.60937 0.61180 0.61347 0.61777 0.62024 0.62712 0.63676 0.63741 0.64120 0.64555 0.65002 0.65295 0.65578 0.66020 0.66323 0.66646 0.66916 0.67321 0.67658 0.67882 0.68194 0.68580 0.68997 0.69344 0.69743 0.70227 0.70746 0.71059 0.71426 0.71499 0.72005 0.72473 0.73153 0.73639 0.74198 0.74261 0.74394 0.75613 0.75842 0.76690 0.77222 0.77656 0.77855 0.78232 0.79984 0.80388 0.80458 0.81108 0.82513 0.83301 0.83979 0.84607 0.84932 0.86083 0.86619 0.87800 0.88298 0.89931 0.90663 0.92301 0.92704 0.93475 0.94236 0.94875 0.97246 0.97318 0.98056 1.00302 1.00828 1.01369 1.02400 1.03950 1.05418 1.06868 1.08533 1.08690 1.09300 1.10237 1.12063 1.12900 1.13537 1.15019 1.15491 1.16032 1.16595 1.17182 1.19322 1.20898 1.21626 1.23292 1.24639 1.25981 1.27683 1.28476 1.29064 1.30105 1.31906 1.33008 1.33590 1.34373 1.35217 1.35879 1.36684 1.37844 1.39524 1.39804 1.40772 1.41580 1.41748 1.42590 1.43583 1.44338 1.45148 1.45358 1.45453 1.46481 1.46914 1.47170 1.47959 1.48348 1.48859 1.49223 1.50030 1.51646 1.52315 1.52710 1.53790 1.54364 1.54828 1.55651 1.56044 1.57223 1.57479 1.58165 1.58531 1.59494 1.60484 1.61120 1.61318 1.62161 1.63174 1.64036 1.64562 1.65177 1.65850 1.66959 1.67298 1.67416 1.68028 1.68113 1.68538 1.69005 1.69642 1.70661 1.71340 1.71667 1.72313 1.73015 1.73642 1.74143 1.74737 1.75266 1.76239 1.77333 1.77902 1.78977 1.79415 1.81005 1.81142 1.81763 1.82249 1.83364 1.83970 1.84423 1.85731 1.86286 1.86857 1.88285 1.88570 1.89950 1.90453 1.91409 1.92451 1.93439 1.94150 1.94867 1.96653 1.97540 1.98154 2.00530 2.01561 2.02136 2.02856 2.04319 2.05548 2.06378 2.07275 2.07832 2.08177 2.09716 2.10713 2.11608 2.12109 2.13264 2.14258 2.15356 2.16000 2.16634 2.17028 2.17797 2.18119 2.20421 2.21206 2.22836 2.23931 2.24584 2.25914 2.27503 2.29099 2.30276 2.31971 2.33718 2.35141 2.36479 2.37616 2.38449 2.39462 2.40971 2.42079 2.43653 2.44688 2.45590 2.46189 2.47174 2.47427 2.48459 2.48770 2.49251 2.50354 2.51280 2.51927 2.52465 2.52973 2.53815 2.54417 2.54649 2.55124 2.56259 2.56705 2.57871 2.58079 2.58723 2.60127 2.60314 2.62411 2.62883 2.63777 2.64178 2.64652 2.66030 2.66814 2.67100 2.67617 2.68669 2.69568 2.71830 2.72361 2.72670 2.74018 2.74937 2.75392 2.75855 2.77231 2.77867 2.78451 2.80187 2.81080 2.81781 2.82973 2.83839 2.85616 2.86517 2.86790 2.88719 2.89399 2.89769 2.90461 2.91403 2.92259 2.92901 2.94649 2.94971 2.96024 2.96345 2.97895 3.00034 3.02280 3.02668 3.05670 3.06328 3.07723 3.08488 3.10441 3.11620 3.13221 3.14925 3.15425 3.16176 3.17600 3.19050 3.19847 3.22498 3.22880 3.25446 3.26221 3.27829 3.30022 3.33525 3.37118 3.37493 3.38544 3.47692 3.48893 3.52544 3.56342 3.59196 3.63095 3.65645 3.67652 3.69437 3.69936 3.75371 3.75748 3.78380 3.78783 3.79486 3.80970 3.81385 3.82509 3.83179 3.84061 3.84448 3.85597 3.85715 3.87742 3.88894 3.98210 4.04000 4.07211 4.13472 4.18730 4.20368 4.25823 4.27089 4.29284 4.30741 4.34248 4.44260 4.52817 4.56471 4.59271 5.08768 5.09664 5.11876 5.23424 5.30191 5.40690 5.66875 5.75207 5.89469 23.64569 23.69020 23.76814 23.80443 23.82446 23.87363 23.87926 23.88516 23.90484 23.93040 23.94949 23.97199 23.97467 23.97789 23.98883 23.99990 24.20857 24.26636 24.27314 49.93210 50.02877 50.04102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.139007 -0.215542 -0.285264 0.554479 0.043172 -0.148529 -0.573297 -0.509393 -0.494749 -0.423553 0.542379 -0.524859 -0.756847 -0.555169 0.055173 0.031598 1.137312 -0.338574 -0.511015 -0.884410 0.073012 -0.427444 0.180904 0.156232 0.151755 0.139200 0.144380 0.145029 0.168292 0.143263 0.110799 0.197634 0.149035 0.151807 0.149847 0.144911 0.143660 0.137751 0.202390 0.202063 0.160169 0.179452 0.163140 0.185618 0.163364 0.133227 0.131794 0.136795 -0.00000 2.9725 3.6233 -0.2292 4.6922 -132.9062 -139.9455 -135.4452 -13.9025 10.1907 -1.6652 3.1927 -3.8466 0.6538 -13.9025 10.1907 -1.6652 102.9835 6.6245 -4.3749 25.7440 81.4454 -26.9639 -10.2227 4.8897 -3.1799 -14.0792 -11693.6149 -1756.8565 -1019.4176 -409.0770 113.6724 -28.9694 6.0679 20.0943 5.9233 -2420.2708 -2182.4527 -446.1101 61.7781 23.3072 -15.1958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction Bioallethrin CONF217 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6257194 RMSD=4.419e-09 Dipole=1.2096211,-1.3090394,0.4807404 Quadrupole=2.2151495,-2.6278333,0.4126839,8.2559841,-9.9224775,-0.4359371 PG=C01 [X(C19H26O3)] 0 -0.5729553112 -0.0217308526 0.4168534581 0 0.5866705912 1.7950920917 1.0911766055 0 -4.6235958147 1.7401081625 -0.9998878905 0 2.7079835199 0.655581842 -0.9538048551 0 3.1311687411 0.3549040349 0.4622990423 0 1.7288691029 -0.0281418438 0.0188520539 0 3.2229510883 -0.220448515 -2.0802690176 0 2.4900154343 2.1008506405 -1.3577301108 0 4.1088098374 -0.7147441764 0.8224620668 0 0.5683441727 0.7014402257 0.5724322754 0 5.4311017041 -0.6448446463 0.6285484815 0 -1.7951493364 0.5943888935 0.9004351039 0 6.1094766175 0.5392767 -0.0100753996 0 6.3521194405 -1.761275848 1.0466786765 0 -2.367962688 1.6377732269 -0.0632467574 0 -2.8425693805 -0.493209767 0.9840228857 0 -3.9560720673 -0.172156478 0.2994686956 0 -3.7843088593 1.1472579743 -0.3560641025 0 -2.5722890521 -1.7297629162 1.7706658193 0 -5.2221083882 -0.9573882829 0.1496674353 0 -5.1616776416 -2.0939576762 -0.8467802042 0 -4.0928868248 -2.4994297921 -1.5270341887 0 3.1342454701 1.2294707275 1.1094890493 0 1.5400652341 -1.0759213529 -0.1831165054 0 2.5192685722 -0.2153069836 -2.9181047033 0 4.1824323151 0.1602245619 -2.4442779 0 3.3765698211 -1.2525577526 -1.7617928102 0 1.7739413452 2.1685360433 -2.1832491827 0 2.1187721551 2.7077407236 -0.5328018156 0 3.43609218 2.5292665665 -1.704701794 0 3.6992609159 -1.6035760409 1.2980941091 0 -1.5855676143 1.0198229969 1.8858084403 0 6.6668988289 0.2280861324 -0.9011799297 0 6.8413884706 0.9775723436 0.6783460438 0 5.4063007691 1.3195933524 -0.3010407379 0 7.0945748774 -1.4031565441 1.7694826382 0 6.9129297641 -2.1443935523 0.1859325782 0 5.8089282022 -2.5933372434 1.4993976365 0 -1.7962303044 1.6616359034 -0.9937942819 0 -2.3804215736 2.6497375785 0.3423637762 0 -3.4145147759 -2.4213486668 1.7501548671 0 -1.6926558509 -2.2400255942 1.3668893049 0 -2.3401775314 -1.4780329548 2.811816354 0 -6.0134495219 -0.2659768834 -0.1619076042 0 -5.5350500672 -1.3613573942 1.1208668545 0 -6.1094686376 -2.6070252474 -0.9974860492 0 -4.1557155703 -3.3263877853 -2.2249161103 0 -3.125781232 -2.0200923285 -1.4186198839 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.573,-.0217,.4169;.5867,1.7951,1.0912;-4.6236,1.7401,-.9999;2.708,.6556,-.9538;3.1312,.3549,.4623;1.7289,-.0281,.0189;3.223,-.2204,-2.0803;2.49,2.1009,-1.3577;4.1088,-.7147,.8225;.5683,.7014,.5724;5.4311,-.6448,.6285;-1.7951,.5944,.9004;6.1095,.5393,-.0101;6.3521,-1.7613,1.0467;-2.368,1.6378,-.0632;-2.8426,-.4932,.984;-3.9561,-.1722,.2995;-3.7843,1.1473,-.3561;-2.5723,-1.7298,1.7707;-5.2221,-.9574,.1497;-5.1617,-2.094,-.8468;-4.0929,-2.4994,-1.527;3.1342,1.2295,1.1095;1.5401,-1.0759,-.1831;2.5193,-.2153,-2.9181;4.1824,.1602,-2.4443;3.3766,-1.2526,-1.7618;1.7739,2.1685,-2.1832;2.1188,2.7077,-.5328;3.4361,2.5293,-1.7047;3.6993,-1.6036,1.2981;-1.5856,1.0198,1.8858;6.6669,.2281,-.9012;6.8414,.9776,.6783;5.4063,1.3196,-.301;7.0946,-1.4032,1.7695;6.9129,-2.1444,.1859;5.8089,-2.5933,1.4994;-1.7962,1.6616,-.9938;-2.3804,2.6497,.3424;-3.4145,-2.4213,1.7502;-1.6927,-2.24,1.3669;-2.3402,-1.478,2.8118;-6.0134,-.266,-.1619;-5.5351,-1.3614,1.1209;-6.1095,-2.607,-.9975;-4.1557,-3.3264,-2.2249;-3.1258,-2.0201,-1.4186; oldchk=opt-b3lyp-pople.chk #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 Bioallethrin CONF217 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 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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3.725497 5.885321 4.069139 6.434912 6.951826 5.440756 6.631960 6.965849 7.685421 5.001759 8.905192 3.739533 9.686297 9.796698 3.973828 2.860817 2.656328 3.405113 3.249952 2.825500 2.115970 1.084809 7.492592 4.918135 6.113288 7.695176 6.556481 6.491267 7.116349 7.989787 7.357664 4.746851 10.060747 10.617332 9.230325 10.723819 10.166895 9.416606 3.937424 5.046180 3.207103 3.140268 4.336772 3.604840 3.561952 3.069892 1.848590 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6475,.0853,-.3998;.5964,-1.4604,-1.4784;-4.6597,-2.1062,.3865;2.6239,-.8191,.8579;3.0684,-.1518,-.4196;1.6424,.0607,.0613;3.0783,-.2463,2.1872;2.4521,-2.3257,.8713;4.0124,1.0043,-.4621;.524,-.5378,-.698;5.3315,.928,-.2496;-1.8335,-.4236,-1.0644;6.0397,-.3587,.0865;6.2186,2.1425,-.338;-2.3883,-1.6968,-.4189;-2.9196,.6159,-.9009;-4.0357,.0954,-.3579;-3.8289,-1.3421,-.0566;-2.6786,2.0208,-1.3357;-5.3341,.7761,-.0534;-5.3407,1.6199,1.2021;-4.3045,1.87,1.9979;3.1202,-.8302,-1.2686;1.4088,1.0151,.5184;2.3559,-.4883,2.9724;4.0429,-.6777,2.4726;3.1997,.8372,2.1485;1.72,-2.6254,1.6282;2.1239,-2.7116,-.0931;3.4055,-2.7993,1.1276;3.5804,1.9723,-.7075;-1.5847,-.5749,-2.1185;6.5637,-.2697,1.0452;6.8038,-.5826,-.667;5.3603,-1.2091,.1451;6.991,2.0052,-1.1038;6.744,2.3088,.6099;5.6547,3.0456,-.5801;-1.8381,-1.9411,.4926;-2.3524,-2.5705,-1.0701;-3.547,2.6574,-1.1663;-1.8289,2.4373,-.7864;-2.4126,2.0523,-2.3985;-6.1055,.0036,.045;-5.6395,1.4061,-.8985;-6.3108,2.0473,1.4482;-4.4154,2.4876,2.8817;-3.3175,1.4649,1.8019; 0.5972725 0.1103021 0.1046461 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= 640 RedAO= T EigKep= 1.60D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.18D-07 NBFU= 639 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= 650 650 650 650 650 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.625719419228 -965.625719419 1 9.613749850000e+02 -5.803416905616e+03 2.098356301802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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 3.8289 323.81 0.0004 0.000 81 83 0.69085 -965.485010627 2 Singlet-A 4.6823 264.80 0.0000 0.000 82 83 0.69984 3 Singlet-A 4.8841 253.86 0.0039 0.000 79 83 -0.24591 80 83 0.66115 4 Singlet-A 5.4294 228.36 0.1947 0.000 76 83 0.11099 78 83 0.31629 79 83 0.56604 80 83 0.19749 5 Singlet-A 5.5499 223.40 0.0265 0.000 82 84 0.67140 82 86 0.11398 6 Singlet-A 5.7110 217.10 0.0240 0.000 76 84 0.20517 78 84 0.43974 79 84 0.34724 80 84 0.16338 81 84 -0.19613 7 Singlet-A 5.7551 215.44 0.1537 0.000 78 83 0.50663 79 83 -0.20941 82 85 -0.34621 82 88 -0.16893 8 Singlet-A 5.7612 215.20 0.0258 0.000 78 83 0.34155 79 83 -0.16429 82 85 0.48011 82 87 0.14607 82 88 0.24344 9 Singlet-A 5.9710 207.64 0.0190 0.000 78 84 0.11643 79 84 0.12845 81 84 0.65589 10 Singlet-A 6.0649 204.43 0.0194 0.000 75 83 0.10930 76 83 0.55533 77 83 0.28820 81 85 0.12368 81 86 -0.15524 82 86 -0.15232 PT21936.700S Wed Oct 9 23:12:59 2024 -19.17563 -19.11685 -19.11174 -10.30868 -10.25922 -10.25038 -10.21101 -10.20691 -10.19493 -10.19116 -10.19110 -10.18714 -10.18659 -10.18474 -10.18442 -10.18318 -10.17103 -10.17101 -10.17024 -10.16962 -10.16625 -10.16470 -1.11528 -1.04519 -1.02956 -0.89333 -0.87607 -0.81777 -0.80838 -0.76837 -0.75330 -0.74148 -0.71630 -0.70196 -0.69992 -0.68828 -0.68085 -0.63572 -0.58259 -0.57185 -0.56918 -0.56058 -0.53933 -0.51639 -0.50621 -0.49306 -0.48398 -0.48107 -0.47264 -0.46935 -0.46280 -0.45933 -0.44876 -0.44545 -0.43647 -0.43560 -0.42683 -0.42422 -0.41249 -0.41142 -0.40888 -0.40101 -0.39677 -0.39499 -0.39106 -0.38922 -0.38518 -0.38015 -0.37523 -0.36526 -0.36352 -0.36094 -0.34858 -0.34470 -0.31924 -0.30150 -0.29945 -0.28954 -0.27299 -0.26752 -0.25432 -0.24480 -0.05918 -0.01455 -0.00915 -0.00504 -0.00062 0.00186 0.00935 0.01073 0.01457 0.02152 0.02573 0.02735 0.03202 0.03580 0.03734 0.04018 0.04552 0.04681 0.04977 0.05485 0.05861 0.05963 0.06012 0.06773 0.07139 0.07477 0.07600 0.07773 0.08197 0.08539 0.08636 0.08811 0.08997 0.09302 0.10131 0.10325 0.10638 0.11190 0.11299 0.11557 0.12234 0.12303 0.12704 0.12872 0.13034 0.13251 0.13448 0.13903 0.13996 0.14302 0.14749 0.15066 0.15413 0.15600 0.15927 0.16149 0.16411 0.16864 0.17121 0.17294 0.17846 0.17881 0.18350 0.18510 0.18706 0.18811 0.19085 0.19204 0.19352 0.19850 0.19914 0.20020 0.20264 0.20550 0.20740 0.21064 0.21318 0.21782 0.21953 0.22007 0.22491 0.22744 0.23037 0.23296 0.23581 0.23713 0.24090 0.24438 0.24678 0.24961 0.25478 0.25615 0.25983 0.26312 0.26737 0.26918 0.27043 0.27294 0.27506 0.27819 0.28137 0.28590 0.28934 0.29221 0.30010 0.30100 0.30518 0.30856 0.31427 0.31738 0.32064 0.32096 0.32563 0.32998 0.33205 0.33576 0.34044 0.34765 0.34863 0.35330 0.35820 0.36406 0.36946 0.36986 0.37377 0.37613 0.38248 0.39069 0.39260 0.40339 0.41052 0.41264 0.41513 0.42385 0.42954 0.43078 0.43463 0.43987 0.44547 0.45423 0.46442 0.46982 0.47563 0.48630 0.48951 0.49471 0.50857 0.51617 0.51707 0.52332 0.52671 0.52930 0.53042 0.53625 0.54516 0.54670 0.55266 0.55937 0.56652 0.57206 0.57428 0.58157 0.58757 0.59124 0.60371 0.60937 0.61180 0.61347 0.61777 0.62024 0.62712 0.63676 0.63741 0.64120 0.64555 0.65002 0.65295 0.65578 0.66020 0.66323 0.66646 0.66916 0.67321 0.67658 0.67882 0.68194 0.68580 0.68997 0.69344 0.69743 0.70227 0.70746 0.71059 0.71426 0.71499 0.72005 0.72473 0.73153 0.73639 0.74198 0.74261 0.74394 0.75613 0.75842 0.76690 0.77222 0.77656 0.77855 0.78232 0.79984 0.80388 0.80458 0.81108 0.82513 0.83301 0.83979 0.84607 0.84932 0.86083 0.86619 0.87800 0.88298 0.89931 0.90663 0.92301 0.92704 0.93475 0.94236 0.94875 0.97246 0.97318 0.98056 1.00302 1.00828 1.01369 1.02400 1.03950 1.05418 1.06868 1.08533 1.08690 1.09300 1.10237 1.12063 1.12900 1.13537 1.15019 1.15491 1.16032 1.16595 1.17182 1.19322 1.20898 1.21626 1.23292 1.24639 1.25981 1.27683 1.28476 1.29064 1.30105 1.31906 1.33008 1.33590 1.34373 1.35217 1.35879 1.36684 1.37844 1.39524 1.39804 1.40772 1.41580 1.41748 1.42590 1.43583 1.44338 1.45148 1.45358 1.45453 1.46481 1.46914 1.47170 1.47959 1.48348 1.48859 1.49223 1.50030 1.51646 1.52315 1.52710 1.53790 1.54364 1.54828 1.55651 1.56044 1.57223 1.57479 1.58165 1.58531 1.59494 1.60484 1.61120 1.61318 1.62161 1.63174 1.64036 1.64562 1.65177 1.65850 1.66959 1.67298 1.67416 1.68028 1.68113 1.68538 1.69005 1.69642 1.70661 1.71340 1.71667 1.72313 1.73015 1.73642 1.74143 1.74737 1.75266 1.76239 1.77333 1.77902 1.78977 1.79415 1.81005 1.81142 1.81763 1.82249 1.83364 1.83970 1.84423 1.85731 1.86286 1.86857 1.88285 1.88570 1.89950 1.90453 1.91409 1.92451 1.93439 1.94150 1.94867 1.96653 1.97540 1.98154 2.00530 2.01561 2.02136 2.02856 2.04319 2.05548 2.06378 2.07275 2.07832 2.08177 2.09716 2.10713 2.11608 2.12109 2.13264 2.14258 2.15356 2.16000 2.16634 2.17028 2.17797 2.18119 2.20421 2.21206 2.22836 2.23931 2.24584 2.25914 2.27503 2.29099 2.30276 2.31971 2.33718 2.35141 2.36479 2.37616 2.38449 2.39462 2.40971 2.42079 2.43653 2.44688 2.45590 2.46189 2.47174 2.47427 2.48459 2.48770 2.49251 2.50354 2.51280 2.51927 2.52465 2.52973 2.53815 2.54417 2.54649 2.55124 2.56259 2.56705 2.57871 2.58079 2.58723 2.60127 2.60314 2.62411 2.62883 2.63777 2.64178 2.64652 2.66030 2.66814 2.67100 2.67617 2.68669 2.69568 2.71830 2.72361 2.72670 2.74018 2.74937 2.75392 2.75855 2.77231 2.77867 2.78451 2.80187 2.81080 2.81781 2.82973 2.83839 2.85616 2.86517 2.86790 2.88719 2.89399 2.89769 2.90461 2.91403 2.92259 2.92901 2.94649 2.94971 2.96024 2.96345 2.97895 3.00034 3.02280 3.02668 3.05670 3.06328 3.07723 3.08488 3.10441 3.11620 3.13221 3.14925 3.15425 3.16176 3.17600 3.19050 3.19847 3.22498 3.22880 3.25446 3.26221 3.27829 3.30022 3.33525 3.37118 3.37493 3.38544 3.47692 3.48893 3.52544 3.56342 3.59196 3.63095 3.65645 3.67652 3.69437 3.69936 3.75371 3.75748 3.78380 3.78783 3.79486 3.80970 3.81385 3.82509 3.83179 3.84061 3.84448 3.85597 3.85715 3.87742 3.88894 3.98210 4.04000 4.07211 4.13472 4.18730 4.20368 4.25823 4.27089 4.29284 4.30741 4.34248 4.44260 4.52817 4.56471 4.59271 5.08768 5.09664 5.11876 5.23424 5.30191 5.40690 5.66875 5.75207 5.89469 23.64569 23.69020 23.76814 23.80443 23.82446 23.87363 23.87926 23.88516 23.90484 23.93040 23.94949 23.97199 23.97467 23.97789 23.98883 23.99990 24.20857 24.26636 24.27314 49.93210 50.02877 50.04102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.139007 -0.215542 -0.285264 0.554479 0.043172 -0.148529 -0.573297 -0.509393 -0.494749 -0.423553 0.542379 -0.524859 -0.756847 -0.555169 0.055173 0.031598 1.137312 -0.338574 -0.511015 -0.884409 0.073012 -0.427444 0.180904 0.156232 0.151755 0.139200 0.144380 0.145029 0.168292 0.143263 0.110799 0.197634 0.149035 0.151807 0.149847 0.144911 0.143660 0.137751 0.202390 0.202063 0.160169 0.179452 0.163140 0.185618 0.163364 0.133227 0.131794 0.136795 -0.00000 2.9725 3.6233 -0.2292 4.6922 -132.9062 -139.9455 -135.4452 -13.9025 10.1907 -1.6652 3.1927 -3.8466 0.6538 -13.9025 10.1907 -1.6652 102.9835 6.6245 -4.3749 25.7440 81.4454 -26.9639 -10.2227 4.8897 -3.1799 -14.0792 -11693.6149 -1756.8565 -1019.4176 -409.0770 113.6724 -28.9694 6.0679 20.0943 5.9233 -2420.2708 -2182.4527 -446.1101 61.7781 23.3072 -15.1958 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 APULGAR 2024-10-09T00:00:00.000 0 Electronic spectrum Bioallethrin CONF217 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6257194 RMSD=4.786e-09 PG=C01 [X(C19H26O3)] 0 -0.5729553112 -0.0217308526 0.4168534581 0 0.5866705912 1.7950920917 1.0911766055 0 -4.6235958147 1.7401081625 -0.9998878905 0 2.7079835199 0.655581842 -0.9538048551 0 3.1311687411 0.3549040349 0.4622990423 0 1.7288691029 -0.0281418438 0.0188520539 0 3.2229510883 -0.220448515 -2.0802690176 0 2.4900154343 2.1008506405 -1.3577301108 0 4.1088098374 -0.7147441764 0.8224620668 0 0.5683441727 0.7014402257 0.5724322754 0 5.4311017041 -0.6448446463 0.6285484815 0 -1.7951493364 0.5943888935 0.9004351039 0 6.1094766175 0.5392767 -0.0100753996 0 6.3521194405 -1.761275848 1.0466786765 0 -2.367962688 1.6377732269 -0.0632467574 0 -2.8425693805 -0.493209767 0.9840228857 0 -3.9560720673 -0.172156478 0.2994686956 0 -3.7843088593 1.1472579743 -0.3560641025 0 -2.5722890521 -1.7297629162 1.7706658193 0 -5.2221083882 -0.9573882829 0.1496674353 0 -5.1616776416 -2.0939576762 -0.8467802042 0 -4.0928868248 -2.4994297921 -1.5270341887 0 3.1342454701 1.2294707275 1.1094890493 0 1.5400652341 -1.0759213529 -0.1831165054 0 2.5192685722 -0.2153069836 -2.9181047033 0 4.1824323151 0.1602245619 -2.4442779 0 3.3765698211 -1.2525577526 -1.7617928102 0 1.7739413452 2.1685360433 -2.1832491827 0 2.1187721551 2.7077407236 -0.5328018156 0 3.43609218 2.5292665665 -1.704701794 0 3.6992609159 -1.6035760409 1.2980941091 0 -1.5855676143 1.0198229969 1.8858084403 0 6.6668988289 0.2280861324 -0.9011799297 0 6.8413884706 0.9775723436 0.6783460438 0 5.4063007691 1.3195933524 -0.3010407379 0 7.0945748774 -1.4031565441 1.7694826382 0 6.9129297641 -2.1443935523 0.1859325782 0 5.8089282022 -2.5933372434 1.4993976365 0 -1.7962303044 1.6616359034 -0.9937942819 0 -2.3804215736 2.6497375785 0.3423637762 0 -3.4145147759 -2.4213486668 1.7501548671 0 -1.6926558509 -2.2400255942 1.3668893049 0 -2.3401775314 -1.4780329548 2.811816354 0 -6.0134495219 -0.2659768834 -0.1619076042 0 -5.5350500672 -1.3613573942 1.1208668545 0 -6.1094686376 -2.6070252474 -0.9974860492 0 -4.1557155703 -3.3263877853 -2.2249161103 0 -3.125781232 -2.0200923285 -1.4186198839 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.573,-.0217,.4169;.5867,1.7951,1.0912;-4.6236,1.7401,-.9999;2.708,.6556,-.9538;3.1312,.3549,.4623;1.7289,-.0281,.0189;3.223,-.2204,-2.0803;2.49,2.1009,-1.3577;4.1088,-.7147,.8225;.5683,.7014,.5724;5.4311,-.6448,.6285;-1.7951,.5944,.9004;6.1095,.5393,-.0101;6.3521,-1.7613,1.0467;-2.368,1.6378,-.0632;-2.8426,-.4932,.984;-3.9561,-.1722,.2995;-3.7843,1.1473,-.3561;-2.5723,-1.7298,1.7707;-5.2221,-.9574,.1497;-5.1617,-2.094,-.8468;-4.0929,-2.4994,-1.527;3.1342,1.2295,1.1095;1.5401,-1.0759,-.1831;2.5193,-.2153,-2.9181;4.1824,.1602,-2.4443;3.3766,-1.2526,-1.7618;1.7739,2.1685,-2.1832;2.1188,2.7077,-.5328;3.4361,2.5293,-1.7047;3.6993,-1.6036,1.2981;-1.5856,1.0198,1.8858;6.6669,.2281,-.9012;6.8414,.9776,.6783;5.4063,1.3196,-.301;7.0946,-1.4032,1.7695;6.9129,-2.1444,.1859;5.8089,-2.5933,1.4994;-1.7962,1.6616,-.9938;-2.3804,2.6497,.3424;-3.4145,-2.4213,1.7502;-1.6927,-2.24,1.3669;-2.3402,-1.478,2.8118;-6.0134,-.266,-.1619;-5.5351,-1.3614,1.1209;-6.1095,-2.607,-.9975;-4.1557,-3.3264,-2.2249;-3.1258,-2.0201,-1.4186; oldchk=opt-b3lyp-pople.chk #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 Bioallethrin CONF217 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 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1224 A 1092 A 1092 1562 1224 82 82 1778.1098796768 48 48 48 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 -0.0499802825 0.000000 2.258382 0.000000 4.638849 5.614486 0.000000 3.619671 3.159177 7.411503 0.000000 3.723500 2.990669 8.012063 1.508258 0.000000 2.335988 2.403888 6.672207 1.540196 1.519807 0.000000 4.547968 4.590256 8.159614 1.517083 2.608468 2.583713 0.000000 4.127504 3.116625 7.131735 1.516400 2.602290 2.647061 2.539230 0.000000 4.750127 4.333238 9.252144 2.644850 1.493200 2.604099 3.074886 3.911689 0.000000 1.360054 1.210581 5.523338 2.628604 2.588491 1.478364 3.864407 3.062139 3.821386 0.000000 6.040015 5.443880 10.461202 3.407393 2.513330 3.802444 3.520473 4.487107 1.338262 5.045993 0.000000 1.451624 2.674161 3.594998 4.870334 4.951558 3.685572 5.893207 5.072610 6.047863 2.388545 7.336779 0.000000 6.719516 5.769854 10.845302 3.531899 3.021167 4.417298 3.632480 4.165956 2.503668 5.574026 1.506710 7.957084 0.000000 7.167940 6.774226 11.701045 4.808624 3.897979 5.043275 4.684404 5.967667 2.485546 6.304121 1.506494 8.482248 2.543255 0.000000 2.491285 3.176051 2.444514 5.246239 5.671190 4.423352 6.227334 5.048770 6.947474 3.146856 8.155632 1.531486 8.548479 9.424718 0.000000 2.386445 4.124014 3.477882 5.990287 6.056157 4.695305 6.801090 6.375690 6.956785 3.637434 8.282692 1.512265 9.066057 9.281930 2.421387 0.000000 3.388493 5.013320 2.406381 6.831214 7.108677 5.693684 7.563323 7.033130 8.100015 4.616061 9.404826 2.370304 10.095406 10.456693 2.435056 1.345949 0.000000 3.503816 4.649694 1.212594 6.538264 7.008664 5.649536 7.344739 6.424937 8.194956 4.472857 9.439538 2.416860 9.918485 10.638347 1.527214 2.318155 1.483267 0.000000 2.957620 4.781771 4.891200 6.402647 6.211851 4.946143 7.119869 7.077244 6.823960 4.148504 8.156944 2.600563 9.148368 8.953782 3.839959 1.490276 2.550571 3.777462 0.000000 4.749891 6.496499 2.992688 8.167355 8.461506 7.014036 8.765542 8.432196 9.358289 6.038194 10.668547 3.836106 11.431113 11.636736 3.863463 2.563946 1.497290 2.598570 3.200897 0.000000 5.191076 7.205823 3.874666 8.336845 8.745394 7.245450 8.679489 8.741046 9.520007 6.531582 10.792752 4.649030 11.604866 11.673191 4.727006 3.360431 2.541789 3.555760 3.699810 1.512729 0.000000 4.723093 6.869949 4.305022 7.518945 8.018207 6.510750 7.682533 8.032798 8.716253 6.031617 9.939436 4.554549 10.752819 10.782719 4.715346 3.448713 2.961593 3.842489 3.712065 2.542511 1.330213 0.000000 3.973486 2.609674 8.055701 2.183628 1.087994 2.178569 3.504952 2.694718 2.193657 2.674153 3.003317 4.974532 3.252967 4.393543 5.640595 6.221389 7.272778 7.072553 6.462101 8.690930 9.148470 8.549117 0.000000 2.436419 3.282606 6.825530 2.226229 2.235047 1.083642 2.676402 3.517670 2.782101 2.161969 3.998099 3.884286 4.849570 5.013778 4.759327 4.572664 5.590814 5.772469 4.599590 6.771395 6.811036 5.963442 3.086596 0.000000 4.552062 4.883746 7.650079 2.156973 3.482340 3.047208 1.094150 2.792886 4.094865 4.102485 4.608907 5.818166 4.681413 5.727152 5.955598 6.637254 7.230814 6.939433 7.085344 8.360073 8.174145 7.132524 4.322857 3.029795 0.000000 5.552737 5.301107 9.062474 2.154272 3.096973 3.481733 1.094540 2.794797 3.382688 4.738680 3.413147 6.863460 3.127702 4.537233 7.124615 7.844162 8.594991 8.294808 8.183157 9.819521 9.744010 8.740481 3.856325 3.690936 1.769647 0.000000 4.675487 5.021070 8.575500 2.177349 2.755130 2.717500 1.090997 3.492076 2.739305 4.141599 3.210007 6.102897 3.707825 4.123130 6.651220 6.840600 7.693094 7.682016 6.935049 8.813516 8.628260 7.576449 3.803084 2.428203 1.774236 1.763846 0.000000 4.131068 3.502990 6.520152 2.161712 3.482851 3.110735 2.795976 1.094909 4.774852 3.346583 5.403345 4.972470 5.116057 6.843652 4.683107 6.199087 6.669017 5.939340 7.051234 8.009907 8.249716 7.525968 3.684345 3.818603 2.603504 3.146789 3.801306 0.000000 3.949336 2.411964 6.827445 2.176182 2.747911 2.818049 3.491154 1.089332 4.184542 2.765974 4.853874 4.673244 4.571783 6.355163 4.636389 6.096044 6.774232 6.108413 6.855907 8.233314 8.726960 8.166262 2.431787 3.843603 3.793979 3.795033 4.333179 1.770205 0.000000 5.203945 4.058959 8.128844 2.145852 3.084919 3.524995 2.783417 1.094984 4.166859 4.092709 4.415779 6.156003 3.738824 5.872143 6.097228 7.469016 8.121483 7.474153 8.143596 9.516296 9.799586 9.055654 3.114523 4.348278 3.137769 2.591593 3.782724 1.766884 1.772155 0.000000 4.640113 4.613239 9.259098 3.340281 2.203844 2.828586 3.681474 4.715767 1.088108 3.955038 2.089672 5.931081 3.480268 2.669408 7.012189 6.642823 7.851773 8.142920 6.290595 9.018163 9.130016 8.336754 2.894990 2.671054 4.593039 4.165309 3.096813 5.482284 4.943438 5.115313 0.000000 2.065925 2.439488 4.251549 5.160490 4.971529 3.945789 6.355305 5.319731 6.046930 2.542766 7.320210 1.093563 7.939711 8.452545 2.189251 2.163917 3.091372 3.142721 2.923542 4.488650 5.472772 5.506295 4.787824 4.294435 6.438385 7.263496 6.564413 5.400284 4.735069 6.355096 5.929338 0.000000 7.363091 6.587425 11.391717 3.982277 3.791641 5.029538 3.667726 4.600222 3.225475 6.291897 2.151574 8.659460 1.096187 2.801928 9.182487 9.721329 10.698096 10.505702 9.815015 11.994087 12.054463 11.117735 4.186311 5.338583 4.633295 2.925462 3.709343 5.417571 5.193250 4.047121 4.122944 8.746277 0.000000 7.485952 6.321413 11.612226 4.455629 3.768305 5.252071 4.705136 4.933742 3.217404 6.280012 2.150262 8.647886 1.096231 2.806482 9.262720 9.799779 10.865108 10.677277 9.855970 12.229126 12.483345 11.683819 3.740621 5.750042 5.747881 4.181971 4.788813 5.940214 5.173342 4.436521 4.113317 8.513127 1.757008 0.000000 6.169767 5.039167 10.063004 2.854458 2.586414 3.929660 3.210046 3.198699 2.661629 4.954886 2.173423 7.336917 1.089959 3.493233 7.784405 8.542921 9.499471 9.192390 8.789109 10.878918 11.119008 10.311283 2.675809 4.549744 4.188066 2.726803 3.587418 4.178211 3.576103 2.704680 3.743813 7.332012 1.772191 1.770778 0.000000 7.907526 7.282974 12.444479 5.558496 4.528586 5.809145 5.586489 6.577195 3.207110 6.960887 2.154973 9.152739 2.812524 1.096328 10.106719 10.009585 11.215752 11.374211 9.672380 12.430736 12.551405 11.714441 4.801096 5.896805 6.657168 5.355419 5.129927 7.529291 6.852635 6.396750 3.433734 9.012726 3.158528 2.631074 3.814538 0.000000 7.784439 7.507368 12.230574 5.178845 4.541430 5.601868 4.738478 6.321959 3.211255 6.964332 2.154152 9.156532 2.808210 1.096436 10.025061 9.926385 11.047072 11.205340 9.625626 12.193008 12.118795 11.143981 5.149211 5.490492 5.714952 4.436766 4.134592 7.115025 6.858843 6.124214 3.443407 9.226392 2.621260 3.161370 3.808711 1.757856 0.000000 6.965163 6.833515 11.569906 5.117571 4.115592 5.041738 5.013172 6.419794 2.622548 6.259277 2.167430 8.266943 3.490288 1.091942 9.338399 8.917654 10.131988 10.462552 8.429955 11.233070 11.229787 10.354422 4.681860 4.832866 5.999268 5.077417 4.283622 7.246961 6.771153 6.491354 2.338984 8.239102 3.802541 3.806770 4.326051 1.772671 1.773573 0.000000 2.513971 3.169090 2.828461 4.615375 5.301605 4.038208 5.469447 4.324033 6.619325 2.994370 7.757975 2.174195 8.045346 9.070582 1.092413 3.106436 3.114521 2.150289 4.443658 4.461326 5.045030 4.782619 5.377747 4.391160 5.084232 6.332657 5.986669 3.797088 4.078492 5.351203 6.790787 2.957772 8.584183 8.824537 7.243849 9.801789 9.577426 9.064173 0.000000 3.226333 3.177228 2.767832 5.616812 5.971455 4.915482 6.745732 5.187750 7.325323 3.541753 8.482692 2.208720 8.755377 9.808689 1.090297 3.240899 3.232275 2.171669 4.610519 4.596050 5.626019 5.739435 5.746059 5.433864 6.545693 7.552092 7.266246 4.885592 4.583887 6.167400 7.481085 2.381310 9.448005 9.378209 7.925673 10.403758 10.458228 9.792549 1.761517 0.000000 3.950990 5.849967 5.132478 7.366402 7.225796 5.931209 7.973209 8.060565 7.770040 5.196345 9.091694 3.526902 10.127691 9.814159 4.567293 2.152162 2.730685 4.160272 1.089980 2.823497 3.147036 3.347574 7.524971 5.485943 7.865688 9.053805 7.734254 7.966102 7.882684 9.131015 7.174881 3.899373 10.755649 10.857485 9.798410 10.558317 10.448905 9.228454 5.178693 5.363501 0.000000 2.660287 4.642577 5.480284 5.756370 5.551687 4.291441 6.334413 6.615247 6.023279 3.794141 7.337416 2.874368 8.396060 8.065367 4.187917 2.126089 3.246309 4.337888 1.094147 3.947635 4.117740 3.768712 5.950011 3.769369 6.340423 7.402895 6.038277 6.637484 6.528109 7.647541 5.429785 3.302629 9.006546 9.146417 8.114682 8.836167 8.686766 7.511069 4.561416 5.043060 1.773293 0.000000 3.313569 4.715972 5.486303 6.649522 6.230210 5.143926 7.514148 7.316030 6.791876 4.269010 8.115026 2.871475 9.133962 8.874230 4.239694 2.136142 3.260110 4.360405 1.096010 3.957731 4.661068 4.789662 6.340174 4.918089 7.618444 8.535505 7.324612 7.427928 6.970610 8.355996 6.227514 2.768792 9.890632 9.740783 8.804801 9.492451 9.641540 8.329122 4.963474 4.810229 1.780778 1.757194 0.000000 5.476641 7.027077 2.580365 8.805667 9.186902 7.748080 9.433625 8.907344 10.179907 6.692919 11.478071 4.434282 12.150589 12.514148 4.113827 3.379241 2.110562 2.646507 4.209406 1.096061 2.129807 3.246605 9.355915 7.596844 8.966965 10.456905 9.576296 8.405720 8.666810 9.974339 9.912493 5.045053 12.711485 12.942152 11.530138 13.298261 13.066779 12.163271 4.710909 4.685571 3.880215 4.990325 4.879041 0.000000 5.187737 6.887635 3.866192 8.736127 8.859041 7.467022 9.394228 9.084713 9.670118 6.465859 11.000557 4.226156 11.852698 11.894126 4.519663 2.832289 2.140576 3.396994 3.055473 1.097430 2.132544 3.222797 9.048160 7.199938 9.082883 10.462071 9.366885 8.763486 8.824578 10.178516 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3.725497 5.885321 4.069139 6.434912 6.951826 5.440756 6.631960 6.965849 7.685421 5.001759 8.905192 3.739533 9.686297 9.796698 3.973828 2.860817 2.656328 3.405113 3.249952 2.825500 2.115970 1.084809 7.492592 4.918135 6.113288 7.695176 6.556481 6.491267 7.116349 7.989787 7.357664 4.746851 10.060747 10.617332 9.230325 10.723819 10.166895 9.416606 3.937424 5.046180 3.207103 3.140268 4.336772 3.604840 3.561952 3.069892 1.848590 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6475,.0853,-.3998;.5964,-1.4604,-1.4784;-4.6597,-2.1062,.3865;2.6239,-.8191,.8579;3.0684,-.1518,-.4196;1.6424,.0607,.0613;3.0783,-.2463,2.1872;2.4521,-2.3257,.8713;4.0124,1.0043,-.4621;.524,-.5378,-.698;5.3315,.928,-.2496;-1.8335,-.4236,-1.0644;6.0397,-.3587,.0865;6.2186,2.1425,-.338;-2.3883,-1.6968,-.4189;-2.9196,.6159,-.9009;-4.0357,.0954,-.3579;-3.8289,-1.3421,-.0566;-2.6786,2.0208,-1.3357;-5.3341,.7761,-.0534;-5.3407,1.6199,1.2021;-4.3045,1.87,1.9979;3.1202,-.8302,-1.2686;1.4088,1.0151,.5184;2.3559,-.4883,2.9724;4.0429,-.6777,2.4726;3.1997,.8372,2.1485;1.72,-2.6254,1.6282;2.1239,-2.7116,-.0931;3.4055,-2.7993,1.1276;3.5804,1.9723,-.7075;-1.5847,-.5749,-2.1185;6.5637,-.2697,1.0452;6.8038,-.5826,-.667;5.3603,-1.2091,.1451;6.991,2.0052,-1.1038;6.744,2.3088,.6099;5.6547,3.0456,-.5801;-1.8381,-1.9411,.4926;-2.3524,-2.5705,-1.0701;-3.547,2.6574,-1.1663;-1.8289,2.4373,-.7864;-2.4126,2.0523,-2.3985;-6.1055,.0036,.045;-5.6395,1.4061,-.8985;-6.3108,2.0473,1.4482;-4.4154,2.4876,2.8817;-3.3175,1.4649,1.8019; 0.5972725 0.1103021 0.1046461 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= 1092 RedAO= T EigKep= 1.24D-06 NBF= 1092 NBsUse= 1090 1.00D-06 EigRej= 8.33D-07 NBFU= 1090 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= 1176 1176 1176 1176 1176 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.632370941032 -965.689348512712 -0.056977571680 -965.689355112065 -0.000006599354 -965.689560602309 -0.000205490244 -965.689598908474 -0.000038306165 -965.689603789118 -0.000004880644 -965.689604197066 -0.000000407947 -965.689604257786 -0.000000060720 -965.689604261008 -0.000000003222 -965.689604261607 -0.000000000599 -965.689604261507 0.000000000100 -965.689604262 11 9.611267089632e+02 -5.803483622649e+03 2.098607410030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 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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4.56945 4.57561 4.58827 4.60183 4.61547 4.62827 4.63443 4.64625 4.65470 4.65670 4.66219 4.68081 4.69157 4.70010 4.71226 4.72400 4.72867 4.74834 4.75607 4.76141 4.76541 4.78059 4.79267 4.80155 4.81143 4.83163 4.84205 4.84618 4.88196 4.90574 4.93411 4.96320 4.97265 4.98352 4.99957 5.02487 5.09709 5.11654 5.12047 5.12686 5.14328 5.18700 5.21958 5.25042 5.28566 5.30735 5.33287 5.37343 5.39022 5.40582 5.42897 5.45207 5.47287 5.48811 5.49994 5.53305 5.54584 5.56019 5.56401 5.58071 5.58702 5.60602 5.61985 5.63331 5.64450 5.68446 5.68931 5.71668 5.72858 5.73999 5.75150 5.75602 5.76764 5.77332 5.77816 5.78590 5.79018 5.80879 5.81012 5.81377 5.82797 5.84565 5.85134 5.85676 5.86351 5.87149 5.90650 5.93265 6.01099 6.03405 6.08832 6.12133 6.16425 6.18326 6.34390 6.36811 6.45569 6.59651 6.64715 6.68711 6.95326 7.07416 7.10367 7.12440 7.15276 7.17009 7.18063 7.19633 7.19886 7.21999 7.22118 7.24845 7.25774 7.26823 7.28001 7.28052 7.29178 7.29351 7.29877 7.32659 7.33172 7.35144 7.36173 7.36395 7.38894 7.40065 7.41374 7.43165 7.44634 7.45497 7.46534 7.47360 7.47969 7.48797 7.49642 7.57530 7.57809 7.59726 7.60304 7.62286 7.63015 7.63901 7.64845 7.68114 7.69505 7.70829 7.71211 7.74294 7.75993 7.76946 7.77839 7.78638 7.80183 7.82103 7.83322 7.84717 7.87091 7.91014 7.92204 7.94356 7.95254 7.98923 8.02703 8.03797 8.05151 8.05525 8.06732 8.08090 8.08813 8.10086 8.10469 8.12268 8.13251 8.13487 8.14714 8.16236 8.18136 8.20998 8.24441 8.26790 8.30913 8.33128 8.36428 8.39629 8.44090 8.45245 8.48172 8.57181 8.60526 8.62658 8.66027 8.69626 8.75105 8.76559 8.86350 9.05951 9.30694 14.41505 14.44234 14.45841 14.46486 14.47338 14.49651 14.59647 14.69562 14.70665 14.81804 14.83864 14.98144 15.05701 15.09075 15.24384 24.14411 24.20301 24.22851 24.33195 24.43203 24.43676 24.44416 24.50718 24.51871 24.55104 24.56796 24.65265 24.67198 24.74673 25.11679 25.16309 25.69547 25.74431 25.77660 50.26034 50.45458 50.51774 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.470379 -0.722290 -0.792374 0.683059 0.085506 -0.396047 -0.470656 -0.450453 -0.645769 0.300902 0.470672 0.220392 -0.619017 -0.494917 -0.001256 0.216891 0.608290 -0.033278 -0.521063 -0.288726 -0.225121 -0.410583 0.137345 0.113801 0.140432 0.137364 0.139802 0.143608 0.178824 0.143154 0.124140 0.146773 0.157766 0.152019 0.174746 0.156166 0.154545 0.128971 0.195374 0.160214 0.145576 0.177275 0.163027 0.161342 0.162875 0.129859 0.148065 0.183156 -0.00000 2.9236 3.6215 -0.2244 4.6597 -132.7548 -139.7929 -135.1897 -13.7774 10.0544 -1.6695 3.1577 -3.8804 0.7228 -13.7774 10.0544 -1.6695 100.5029 5.9565 -4.9232 25.0935 79.8861 -27.2406 -10.2123 4.5155 -3.4158 -13.4841 -11688.0337 -1755.8612 -1019.0917 -401.0591 114.4441 -27.5393 6.1196 20.2342 5.4820 -2418.5366 -2178.9043 -446.1276 59.3870 23.8633 -13.6621 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 APULGAR 2024-10-09T00:00:00.000 0 Single Point Bioallethrin CONF217 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6896043 RMSD=5.235e-09 Dipole=1.1904286,-1.3095712,0.4782798 Quadrupole=2.1883298,-2.6545159,0.4661861,8.1915565,-9.803144,-0.4166592 PG=C01 [X(C19H26O3)] 0 -0.5729553112 -0.0217308526 0.4168534581 0 0.5866705912 1.7950920917 1.0911766055 0 -4.6235958147 1.7401081625 -0.9998878905 0 2.7079835199 0.655581842 -0.9538048551 0 3.1311687411 0.3549040349 0.4622990423 0 1.7288691029 -0.0281418438 0.0188520539 0 3.2229510883 -0.220448515 -2.0802690176 0 2.4900154343 2.1008506405 -1.3577301108 0 4.1088098374 -0.7147441764 0.8224620668 0 0.5683441727 0.7014402257 0.5724322754 0 5.4311017041 -0.6448446463 0.6285484815 0 -1.7951493364 0.5943888935 0.9004351039 0 6.1094766175 0.5392767 -0.0100753996 0 6.3521194405 -1.761275848 1.0466786765 0 -2.367962688 1.6377732269 -0.0632467574 0 -2.8425693805 -0.493209767 0.9840228857 0 -3.9560720673 -0.172156478 0.2994686956 0 -3.7843088593 1.1472579743 -0.3560641025 0 -2.5722890521 -1.7297629162 1.7706658193 0 -5.2221083882 -0.9573882829 0.1496674353 0 -5.1616776416 -2.0939576762 -0.8467802042 0 -4.0928868248 -2.4994297921 -1.5270341887 0 3.1342454701 1.2294707275 1.1094890493 0 1.5400652341 -1.0759213529 -0.1831165054 0 2.5192685722 -0.2153069836 -2.9181047033 0 4.1824323151 0.1602245619 -2.4442779 0 3.3765698211 -1.2525577526 -1.7617928102 0 1.7739413452 2.1685360433 -2.1832491827 0 2.1187721551 2.7077407236 -0.5328018156 0 3.43609218 2.5292665665 -1.704701794 0 3.6992609159 -1.6035760409 1.2980941091 0 -1.5855676143 1.0198229969 1.8858084403 0 6.6668988289 0.2280861324 -0.9011799297 0 6.8413884706 0.9775723436 0.6783460438 0 5.4063007691 1.3195933524 -0.3010407379 0 7.0945748774 -1.4031565441 1.7694826382 0 6.9129297641 -2.1443935523 0.1859325782 0 5.8089282022 -2.5933372434 1.4993976365 0 -1.7962303044 1.6616359034 -0.9937942819 0 -2.3804215736 2.6497375785 0.3423637762 0 -3.4145147759 -2.4213486668 1.7501548671 0 -1.6926558509 -2.2400255942 1.3668893049 0 -2.3401775314 -1.4780329548 2.811816354 0 -6.0134495219 -0.2659768834 -0.1619076042 0 -5.5350500672 -1.3613573942 1.1208668545 0 -6.1094686376 -2.6070252474 -0.9974860492 0 -4.1557155703 -3.3263877853 -2.2249161103 0 -3.125781232 -2.0200923285 -1.4186198839