Gaussian 16 GINC-HAMILTON27 APULGAR Optimization Bioallethrin CONF194 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:-.5126,-.0697,.2444;.6462,1.1863,1.6845;-4.6204,2.0311,.0326;2.7653,1.1959,-.6224;3.1562,.1794,.4053;1.7597,.1509,-.1657;3.2847,1.0304,-2.0301;2.6255,2.6391,-.2054;4.0891,-.9349,.1023;.6131,.4963,.6997;5.401,-.9188,.3406;-1.7074,.1827,.9825;6.1148,.2537,.9405;6.267,-2.0985,.0191;-2.3333,1.5443,.6997;-2.735,-.8225,.5346;-3.8841,-.2394,.1701;-3.7529,1.2282,.2629;-2.4241,-2.2739,.5658;-5.1414,-.8983,-.3032;-4.9992,-1.4128,-1.7047;-5.1665,-2.6771,-2.0676;3.201,.567,1.4193;1.5508,-.6269,-.8927;3.3519,-.0137,-2.3327;2.6381,1.5462,-2.7419;4.2855,1.4569,-2.1179;2.3081,2.7552,.8275;3.5869,3.144,-.3184;1.9066,3.1623,-.8389;3.6592,-1.828,-.3422;-1.5022,.0557,2.0506;5.4618,1.106,1.118;6.9236,.5872,.2856;6.5797,-.018,1.8915;6.7682,-2.4749,.9143;7.0551,-1.8256,-.687;5.6974,-2.9195,-.4147;-1.8154,2.0634,-.1097;-2.3256,2.2111,1.5613;-1.6914,-2.5238,-.2033;-1.9851,-2.5576,1.5245;-3.3057,-2.8864,.3926;-5.9502,-.1634,-.2642;-5.4232,-1.7149,.3662;-4.7372,-.6729,-2.4545;-5.0508,-2.9922,-3.0954;-5.4318,-3.4464,-1.3521; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500944/Gau-2162111.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500944/" 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 CONF194 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 1.3398 1.4269 1.2029 1.2044 1.4975 1.5205 1.5096 1.5087 1.509 1.4844 1.0865 1.4775 1.0849 1.0891 1.0912 1.0915 1.0867 1.0918 1.0918 1.3335 1.0863 1.4981 1.4983 1.525 1.5056 1.095 1.0882 1.0928 1.0929 1.0928 1.0928 1.0893 1.5185 1.0921 1.0895 1.3391 1.4847 1.4763 1.4963 1.0913 1.0919 1.0874 1.4997 1.0935 1.0929 1.3259 1.0855 1.0813 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 116.9417 118.4065 118.9392 115.6079 120.8741 113.2381 122.2421 114.1462 119.3516 113.4577 115.6196 121.9018 114.7627 119.4781 116.4423 114.2469 112.6722 110.6464 110.3416 107.9686 107.2015 107.8217 113.0754 109.4005 111.0402 107.8335 107.9374 107.3438 124.9422 116.873 118.184 122.9309 110.7457 126.3234 123.349 121.3856 115.2653 113.9318 107.4302 109.0946 105.1155 111.182 109.9175 113.1039 110.5814 110.883 107.6338 107.9416 106.4081 111.1297 111.0271 112.1264 106.5362 107.8464 107.935 104.5453 111.543 113.3838 109.2125 111.1919 106.9656 112.0831 120.2278 127.669 109.8423 127.9807 122.1611 126.1294 125.9238 107.9469 110.4644 110.898 112.182 106.8216 107.6436 108.6272 111.5302 108.3171 110.6058 109.5135 109.9079 106.8351 124.8156 115.7565 119.4278 121.642 121.8103 116.5466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.2398 -179.7819 79.1692 -164.8316 -45.7184 3.3435 150.8024 -140.9101 6.5489 -142.8817 2.1887 -0.1016 144.9688 35.6395 156.6157 -84.1417 -32.5693 88.4069 -152.3505 -178.167 -57.1908 62.0518 -30.5814 89.6145 -152.0851 39.8352 160.0311 -81.6685 -176.579 -56.3832 61.9172 135.537 -8.3621 -6.1647 -150.0637 95.4409 -84.9009 167.5107 -12.8311 -51.5783 128.0799 134.5389 -45.4837 -155.3423 24.6352 -10.6952 169.2822 -0.7671 179.1511 179.5788 -0.503 -2.6912 -123.4883 118.7229 177.3859 56.5889 -61.1999 -120.632 120.9784 0.1525 59.2925 -59.0971 -179.923 124.0442 6.144 -114.6857 6.6998 -111.2004 127.9699 -112.1893 129.9105 9.0808 -127.8224 53.6865 -6.1399 175.3691 113.5935 -64.8975 174.5837 -5.393 -65.9342 114.089 51.8751 -128.1016 2.768 -178.6737 -178.8791 -0.3208 -70.3864 47.8509 169.5128 111.3801 -130.3826 -8.7207 -178.1705 1.8063 3.1718 -176.8514 -73.9879 165.4245 48.6552 104.4102 -16.1774 -132.9468 121.8429 -58.0027 -118.2729 61.8815 -1.1992 178.9552 -179.991 0.3926 -0.1507 -179.7671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1769.6643803582 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= 1.38D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.14D-07 NBFU= 639 Berny optimization. local minimum Step number 39 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00101 0.00108 0.00120 0.00234 0.00300 0.00476 0.00571 0.00761 0.00780 0.00990 0.01068 0.01339 0.01439 0.01614 0.01744 0.01830 0.02078 0.02161 0.02408 0.02480 0.02709 0.02803 0.03014 0.03071 0.03091 0.03672 0.04243 0.04658 0.05001 0.05125 0.05229 0.05569 0.05602 0.05644 0.05856 0.05929 0.06040 0.06529 0.06861 0.07080 0.07153 0.07325 0.07425 0.07518 0.07571 0.08214 0.09713 0.09816 0.09902 0.10165 0.12645 0.13206 0.13968 0.14844 0.15570 0.15883 0.15956 0.15988 0.15995 0.15999 0.16000 0.16002 0.16003 0.16006 0.16020 0.16041 0.16043 0.16076 0.16123 0.16160 0.16212 0.16349 0.16428 0.17275 0.19564 0.20875 0.21796 0.22003 0.22052 0.22991 0.23975 0.24653 0.24869 0.24909 0.25021 0.25124 0.25796 0.28514 0.29007 0.29661 0.29990 0.30515 0.30893 0.31272 0.31513 0.31661 0.32473 0.32724 0.32905 0.33457 0.34017 0.34216 0.34370 0.34420 0.34480 0.34489 0.34504 0.34524 0.34537 0.34578 0.34619 0.34622 0.34647 0.34699 0.34728 0.34790 0.34850 0.34938 0.35047 0.35059 0.35132 0.35260 0.35297 0.35365 0.35471 0.35681 0.35833 0.36081 0.36620 0.38171 0.41909 0.47845 0.55547 0.60540 0.61524 0.98207 1.02805 -4.04843767e-10 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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1.94823 1.87581 1.93369 1.90052 1.92158 1.88195 2.17827 2.01323 2.09167 2.12194 2.12283 2.03839 0.00226 -3.13900 1.39500 -2.86224 -0.77288 0.05723 2.66215 -2.47101 0.13391 -2.48287 0.06378 -0.01244 2.53420 0.65674 2.75967 -1.44820 -0.55491 1.54802 -2.65985 -3.07076 -0.96783 1.10748 -0.57118 1.53250 -2.68185 0.65573 2.75941 -1.45494 -3.13975 -1.03607 1.03277 2.33362 -0.16774 -0.12203 -2.62339 2.48666 -0.65846 -2.53005 0.60801 -0.10319 3.03488 2.33067 -0.81057 -2.74254 0.39941 -0.22288 2.91906 -0.00319 3.14034 -3.14120 0.00233 0.00849 -2.10835 2.12676 -3.13492 1.03141 -1.01665 -2.11217 2.11094 -0.00064 1.03116 -1.02891 -3.14049 2.15645 0.10654 -2.01212 0.10977 -1.94014 2.22439 -1.99924 2.23403 0.11538 -2.21582 0.93884 -0.10180 3.05285 2.01622 -1.11231 3.05201 -0.08704 -1.16359 1.98054 0.90611 -2.23295 0.04713 -3.11680 -3.10893 0.01032 -1.05640 0.99105 3.11799 2.10068 -2.13506 -0.00812 -3.11140 0.02767 0.05046 -3.09367 -1.56691 2.63342 0.58139 1.55019 -0.53267 -2.58470 2.11991 -1.01625 -2.09512 1.05191 -0.03527 3.11176 3.14113 0.00724 -0.00613 -3.14002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000831 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.571042e-10 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 1.3598 1.4509 1.211 1.2135 1.5098 1.5339 1.5184 1.5175 1.5342 1.4782 1.0837 1.4779 1.0832 1.0909 1.0941 1.0945 1.0892 1.0946 1.0951 1.3411 1.087 1.5071 1.5084 1.5316 1.5128 1.0937 1.0894 1.0963 1.0962 1.0966 1.0966 1.0921 1.5264 1.0924 1.0903 1.3464 1.4901 1.4822 1.5032 1.0941 1.0959 1.0897 1.5093 1.0961 1.0933 1.3304 1.0877 1.0841 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 116.2975 119.954 117.9154 115.8825 119.9691 113.0974 123.7747 113.0025 119.7686 111.7157 116.1249 121.8543 115.4126 118.5618 117.1258 114.1358 112.9217 110.0795 110.1233 107.7695 107.8354 107.9494 112.2426 109.4062 110.6099 108.5253 108.1852 107.7444 126.9778 115.7394 117.2825 122.8214 110.6657 126.5129 124.9105 120.8379 114.2515 113.2774 107.4759 107.6618 105.4565 111.8528 111.0607 113.7061 110.2442 110.2975 107.8783 107.9121 106.51 110.7825 110.8078 112.1603 106.541 108.1726 108.1615 104.3165 110.75 113.7691 109.2751 111.0481 107.6351 111.7814 119.7975 128.4161 109.975 128.9842 121.0286 126.0359 125.9055 108.0584 109.6227 110.4797 112.2947 106.6996 108.6135 108.9558 111.6262 107.4757 110.7923 108.8917 110.0985 107.8272 124.8054 115.3495 119.8443 121.5784 121.629 116.7913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.1292 -179.8514 79.9235 -163.9979 -44.2866 3.2799 152.5309 -141.5771 7.6738 -142.2597 3.6518 -0.7135 145.198 37.6324 158.1212 -82.9717 -31.7895 88.6993 -152.3936 -175.9383 -55.4495 63.4577 -32.7272 87.8042 -153.6601 37.5698 158.1012 -83.3631 -179.8941 -59.3627 59.173 133.7069 -9.6111 -6.9912 -150.3092 142.4772 -37.7246 -144.9587 34.8394 -5.9099 173.8883 133.5341 -46.4456 -157.1398 22.8805 -12.7733 167.247 -0.1834 179.928 -179.9788 0.1326 0.4845 -120.8012 121.8533 -179.6205 59.0939 -58.2516 -121.0198 120.9468 -0.0382 59.0804 -58.9529 -179.938 123.5578 6.106 -115.2834 6.291 -111.1609 127.4497 -114.5461 128.0021 6.6127 -126.9594 53.7894 -5.8344 174.9144 115.5188 -63.7324 174.8665 -4.9885 -66.6695 113.4755 51.9158 -127.9392 2.701 -178.5776 -178.1283 0.5931 -60.5272 56.7831 178.6473 120.3602 -122.3294 -0.4653 -178.2697 1.5855 2.8902 -177.2546 -89.784 150.8774 33.3052 88.8136 -30.525 -148.0972 121.462 -58.2265 -120.0414 60.2701 -2.0213 178.2903 179.9733 0.4148 -0.3512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0484148103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.4881,.0033,-.151;.8454,-1.3051,-1.4202;-4.6123,-2.1179,-.3439;2.6754,-1.2476,1.1475;3.2109,-.2954,.1055;1.7374,-.2065,.5235;3.0167,-1.0387,2.6122;2.5413,-2.7114,.7704;4.1285,.8232,.4085;.7,-.5815,-.4601;5.1506,1.2549,-.3448;-1.5976,-.2866,-1.0398;5.5593,.6588,-1.6673;6.0021,2.4177,.1003;-2.2505,-1.6455,-.7694;-2.6759,.7396,-.7699;-3.8639,.1603,-.5132;-3.7186,-1.3148,-.514;-2.3472,2.1918,-.8276;-5.1896,.8082,-.2258;-5.3811,1.0517,1.2513;-5.5977,2.2429,1.8028;3.3241,-.7546,-.8696;1.4567,.6143,1.1721;3.043,.0142,2.8964;2.2763,-1.5369,3.2453;3.9972,-1.4708,2.8358;2.2983,-2.8452,-.2829;3.4835,-3.2283,.9783;1.7581,-3.1926,1.3657;3.943,1.346,1.3433;-1.2293,-.209,-2.0666;4.9346,-.1759,-1.9833;6.5956,.3044,-1.6196;5.5266,1.4212,-2.4543;5.9724,3.2272,-.6389;7.0528,2.1181,.1931;5.6773,2.822,1.0614;-1.8246,-2.1088,.1235;-2.1461,-2.3545,-1.5912;-1.5787,2.4244,-.0844;-1.9276,2.4514,-1.8062;-3.2168,2.8204,-.6373;-5.9723,.1263,-.5775;-5.2906,1.7467,-.7775;-5.3267,.1659,1.8802;-5.7287,2.3577,2.8728;-5.6588,3.1461,1.2022; 0.5092744 0.1100734 0.1037044 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= 644 644 644 644 644 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= 1.80D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.48D-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= 647 646 646 647 647 MxSgAt= 48 MxSgA2= 48. 1 1.22712041e+00 1.40457404e+00 -5.97520312e-03 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 -0.002631050 -0.007867592 -0.010064516 0.001094582 0.008420454 0.011892766 -0.010722595 0.010731781 -0.002779818 0.002015278 0.005960555 -0.003652289 0.005225664 -0.002709028 0.006164526 -0.007192830 -0.005138015 -0.001586194 0.000886642 -0.000828372 -0.004073309 -0.000232768 0.003797792 0.001680560 -0.002269228 -0.002206163 0.000043806 0.010584246 -0.001276269 -0.004973078 0.001107692 -0.000663167 0.000207723 -0.007884022 0.000301405 0.006094883 0.000793300 0.003598994 0.001275842 0.001374782 -0.003001475 -0.001026776 0.002736930 0.005480511 0.001494139 0.002375010 -0.004362533 0.001730073 -0.002919687 0.001272412 -0.000320749 0.005467629 -0.006694957 0.001139257 -0.000597878 -0.003313886 0.000326980 -0.003432818 -0.000319820 0.001976379 -0.001010628 0.001303692 -0.002100586 -0.000305709 -0.003745201 -0.001811035 -0.001009292 0.000400981 -0.000132934 -0.001024294 0.000331792 0.000927674 0.000040747 -0.001589924 0.000046606 -0.001449552 0.001294757 -0.001116287 0.001989287 0.001074392 0.000231507 -0.001368443 -0.001336391 0.001743271 0.002074974 0.000723193 -0.000587028 -0.001572898 0.000761240 -0.001497265 -0.000755740 -0.000628253 -0.000633098 0.002351232 0.000059930 -0.000542686 -0.001097757 0.001007657 0.000093278 0.001788463 0.000344544 -0.001546484 0.001097907 -0.000984806 0.001960155 0.001221065 -0.000449835 0.002198881 0.001879534 0.000957658 -0.001361737 -0.001233156 -0.001365448 -0.000750862 0.000685861 -0.000758533 -0.000631296 -0.000583982 0.000625482 0.000552045 0.002030944 0.000478083 -0.001365370 0.001417685 0.000033268 0.001979188 -0.001573912 -0.000526070 -0.000490560 -0.000084920 0.002149393 -0.000059903 0.000258019 -0.001211395 0.000755837 0.000664309 0.001508698 -0.000872489 0.000152708 -0.000512853 -0.002024148 -0.000361332 -0.001128682 0.001485123 0.011892766 0.003175557 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.626022353235 -965.626023018049 -0.000000664814 -965.626023020672 -0.000000002623 -965.626023024834 -0.000000004162 -965.626023025250 -0.000000000416 -965.626023025477 -0.000000000226 -965.626023025378 0.000000000099 -965.626023025388 -0.000000000010 -965.626023025 8 9.613684469149e+02 -5.763193384715e+03 2.078207992386e+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) PT261800.500S 2024-10-10T11:19:32.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 0.174162 -0.221182 -0.285971 0.381306 0.292229 -0.011151 -0.524002 -0.557181 -0.296624 -0.459194 0.280175 -0.406788 -0.780576 -0.594425 -0.024045 0.484094 0.180791 -0.335613 -0.694310 -0.183475 -0.005833 -0.398999 0.171681 0.151294 0.140190 0.150026 0.138869 0.172767 0.143778 0.144813 0.105178 0.201702 0.142431 0.144713 0.151189 0.144073 0.142275 0.135082 0.198688 0.204929 0.183130 0.154666 0.154029 0.183335 0.150085 0.130174 0.131358 0.116155 -0.00000 -19.17584 -19.11712 -19.11325 -10.30937 -10.26041 -10.25080 -10.21192 -10.20774 -10.19627 -10.19307 -10.19282 -10.18640 -10.18554 -10.18503 -10.18398 -10.18356 -10.17251 -10.17186 -10.16966 -10.16950 -10.16857 -10.16425 -1.11565 -1.04651 -1.02986 -0.89369 -0.87633 -0.81707 -0.80892 -0.76982 -0.75433 -0.74296 -0.71780 -0.70206 -0.69918 -0.68806 -0.67851 -0.63559 -0.58310 -0.57244 -0.56668 -0.55977 -0.54566 -0.52517 -0.50739 -0.49388 -0.48875 -0.47874 -0.47710 -0.46497 -0.45668 -0.45547 -0.44568 -0.44136 -0.43909 -0.43631 -0.43071 -0.42757 -0.41787 -0.41028 -0.40816 -0.40191 -0.39532 -0.39263 -0.39094 -0.38846 -0.38054 -0.37692 -0.37509 -0.36930 -0.36314 -0.36194 -0.35306 -0.33839 -0.32868 -0.31930 -0.29610 -0.28898 -0.27685 -0.26680 -0.25435 -0.23528 -0.05996 -0.01874 -0.00725 -0.00684 0.00094 0.00815 0.00868 0.01327 0.01751 0.02165 0.02612 0.02982 0.03428 0.03612 0.03878 0.04051 0.04680 0.04798 0.04923 0.05114 0.05453 0.05659 0.06215 0.06509 0.06613 0.07191 0.07272 0.07530 0.07819 0.08267 0.08470 0.08767 0.09234 0.09394 0.09837 0.10201 0.10395 0.10709 0.11074 0.11411 0.11745 0.11878 0.12242 0.12521 0.12684 0.13043 0.13142 0.13528 0.13795 0.14220 0.14643 0.14875 0.15224 0.15576 0.15763 0.16184 0.16587 0.16961 0.17176 0.17392 0.17711 0.17965 0.18281 0.18676 0.18756 0.19076 0.19198 0.19384 0.19585 0.19844 0.20154 0.20213 0.20600 0.20898 0.20960 0.21320 0.21531 0.21867 0.22049 0.22315 0.22509 0.23032 0.23193 0.23269 0.23471 0.23784 0.23923 0.24204 0.24411 0.24563 0.24822 0.25640 0.25911 0.25984 0.26240 0.26610 0.26698 0.27182 0.27449 0.27524 0.28192 0.28443 0.28641 0.29034 0.29546 0.29734 0.29847 0.30470 0.31128 0.31194 0.31337 0.31933 0.32077 0.32894 0.33015 0.33280 0.34042 0.34160 0.34671 0.34950 0.35038 0.35962 0.36316 0.37044 0.37077 0.37616 0.38062 0.38705 0.39303 0.39526 0.39915 0.40565 0.41556 0.41625 0.42310 0.42679 0.43782 0.43989 0.44151 0.45713 0.45958 0.46410 0.47376 0.47715 0.48390 0.49274 0.49616 0.50517 0.51242 0.51675 0.52191 0.52494 0.53664 0.53939 0.54310 0.55120 0.55573 0.56169 0.56478 0.57621 0.57976 0.58601 0.59058 0.59573 0.60631 0.60728 0.61212 0.61598 0.62017 0.62506 0.62983 0.63658 0.63967 0.64254 0.64847 0.65359 0.65452 0.65652 0.66007 0.66448 0.66603 0.67047 0.67267 0.68107 0.68612 0.68774 0.69204 0.69286 0.69614 0.69924 0.70406 0.70653 0.70959 0.71154 0.71795 0.72195 0.72652 0.73026 0.73255 0.73455 0.74487 0.74535 0.74878 0.75675 0.75992 0.76201 0.76849 0.77309 0.78562 0.78975 0.79407 0.80097 0.80800 0.81721 0.82343 0.82690 0.83118 0.83725 0.84841 0.86165 0.87461 0.89252 0.89731 0.90026 0.90899 0.92223 0.92729 0.93589 0.94862 0.95939 0.97722 0.98521 0.99435 0.99968 1.00469 1.02214 1.02368 1.03281 1.04833 1.07111 1.07937 1.08829 1.09060 1.09749 1.10182 1.11472 1.12382 1.13853 1.14999 1.16339 1.17667 1.18301 1.20823 1.21437 1.22721 1.24061 1.25289 1.25396 1.27286 1.28514 1.30541 1.30976 1.32489 1.33200 1.34170 1.35085 1.35304 1.36859 1.37762 1.38943 1.39752 1.40763 1.41182 1.42507 1.42686 1.43761 1.44139 1.45269 1.45522 1.45652 1.46008 1.46443 1.46568 1.47074 1.48366 1.48907 1.49378 1.50420 1.51353 1.51993 1.52516 1.53711 1.54069 1.54525 1.55737 1.56555 1.57265 1.57462 1.57689 1.58334 1.59015 1.59623 1.60024 1.60916 1.61690 1.62299 1.62934 1.63736 1.63803 1.64412 1.65144 1.65226 1.66167 1.67963 1.68046 1.68262 1.68979 1.69820 1.70483 1.70886 1.71531 1.71585 1.72878 1.73777 1.74066 1.74687 1.75295 1.76494 1.76777 1.77359 1.78007 1.78884 1.79599 1.80926 1.82185 1.82567 1.83580 1.84398 1.85065 1.85720 1.87132 1.87480 1.88001 1.88390 1.89580 1.90449 1.91040 1.91401 1.94492 1.95047 1.95433 1.96591 1.96925 1.99486 1.99817 2.00982 2.01450 2.03299 2.03687 2.04245 2.05475 2.07084 2.07198 2.08280 2.09574 2.10188 2.11026 2.12283 2.13337 2.14082 2.14339 2.15549 2.16656 2.16949 2.18038 2.18637 2.19837 2.20927 2.21757 2.23790 2.25655 2.26545 2.27963 2.28744 2.29835 2.31419 2.32300 2.33779 2.34787 2.36069 2.38087 2.39110 2.40034 2.41283 2.42430 2.43349 2.43869 2.45462 2.46281 2.46946 2.47901 2.49258 2.49868 2.50474 2.50929 2.51896 2.52888 2.53561 2.53956 2.54283 2.54466 2.54705 2.55187 2.55330 2.56877 2.57179 2.57975 2.58080 2.59538 2.60355 2.61977 2.62497 2.62717 2.64507 2.65030 2.65611 2.66374 2.68296 2.68807 2.70054 2.71406 2.71975 2.72548 2.74147 2.74548 2.75524 2.76081 2.76423 2.77588 2.78072 2.79311 2.82100 2.82854 2.83681 2.84560 2.85140 2.86210 2.87113 2.87936 2.88399 2.89193 2.89740 2.90655 2.91410 2.92721 2.94374 2.94716 2.96035 2.96469 2.97713 2.99197 3.01161 3.04412 3.05949 3.06700 3.07483 3.08505 3.08872 3.09925 3.11590 3.11782 3.12878 3.15784 3.15980 3.18975 3.20375 3.21749 3.22824 3.23389 3.25833 3.27905 3.30667 3.34644 3.35450 3.37136 3.38318 3.44335 3.47602 3.53782 3.55812 3.58264 3.62872 3.64978 3.67289 3.69126 3.69356 3.73717 3.75526 3.75618 3.78891 3.79363 3.81256 3.81409 3.82286 3.82951 3.83400 3.84304 3.84349 3.85784 3.89417 3.91981 3.99224 4.04127 4.07249 4.14531 4.18894 4.21507 4.26505 4.27036 4.30161 4.31381 4.39084 4.39751 4.52626 4.56372 4.58883 5.08307 5.09497 5.11896 5.23660 5.30711 5.40441 5.66346 5.74804 5.89512 23.62761 23.68705 23.75420 23.79924 23.82258 23.86868 23.88041 23.88299 23.90488 23.92835 23.94310 23.96341 23.97136 23.98264 23.98804 24.00759 24.20870 24.24488 24.27546 49.93081 50.03035 50.03704 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 0.150172 -0.213044 -0.284806 0.200596 0.598867 -0.044823 -0.511759 -0.539627 -0.093392 -0.602031 0.086254 -0.399646 -0.734829 -0.613581 -0.046091 0.263807 0.442043 -0.238481 -0.643395 -0.231773 -0.039240 -0.426765 0.144112 0.155695 0.128078 0.150597 0.148420 0.166826 0.144330 0.139721 0.090388 0.199913 0.137329 0.148479 0.147049 0.143903 0.146043 0.134170 0.201843 0.202961 0.180188 0.160858 0.149393 0.184931 0.130496 0.139670 0.131827 0.114324 -0.00000 1.23226098e+00 1.36734125e+00 2.25815813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1321 3.4754 0.5740 4.7136 -143.2731 -137.4509 -132.4154 -12.1983 3.1275 -4.4992 -5.5600 0.2622 5.2977 -12.1983 3.1275 -4.4992 150.6570 13.0587 -1.0120 22.6614 75.1882 -15.8634 -9.7273 1.5255 2.1023 1.6045 -12408.1391 -1995.6631 -1180.7651 -232.9317 -40.1095 -92.7243 -6.2589 -11.0089 6.1739 -2417.3739 -2131.8913 -514.4002 -40.5698 3.8869 20.1444 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.626023 4.064E-9 1.364E-6 -4.8603858,1.0444235,3.8159623,8.9039046,-2.6380336,-3.0475755 C01 [X(C19H26O3)] 1.3099103 -1.3037074 -0.1535063 -0.000000624 0.000000504 0.000000894 -0.000000660 -0.000003524 -0.000004841 0.000002237 -0.000002165 0.000001567 0.000004963 -0.000003881 0.000001617 -0.000001858 0.000002147 -0.000000913 -0.000003439 0.000000135 0.000001539 -0.000000034 0.000001251 -0.000002016 0.000000036 0.000001246 0.000000798 0.000000516 0.000000721 0.000000754 0.000000794 0.000002071 0.000003697 -0.000000270 0.000000112 -0.000001009 0.000002524 0.000001913 0.000001346 0.000002651 0.000002335 -0.000001893 0.000000041 -0.000000712 -0.000000484 0.000001573 -0.000000152 0.000002550 -0.000002113 -0.000002561 -0.000002199 0.000002204 -0.000000115 0.000000662 -0.000003452 0.000001863 -0.000001878 -0.000000227 0.000000400 0.000000910 -0.000002746 -0.000000045 0.000003695 0.000001095 0.000000473 -0.000001395 -0.000000110 -0.000000219 0.000000057 0.000000146 -0.000000227 0.000000004 0.000000494 0.000000502 -0.000000169 0.000000041 0.000001141 -0.000000038 -0.000000706 0.000000270 0.000000668 -0.000000849 0.000001169 0.000000072 -0.000000391 0.000000100 -0.000000161 -0.000000369 -0.000000069 -0.000000066 -0.000000415 0.000000060 0.000000788 -0.000000998 0.000000306 -0.000000204 0.000000485 -0.000000141 -0.000000504 -0.000000715 -0.000001123 0.000000188 -0.000000925 -0.000000730 -0.000000267 -0.000000447 -0.000000749 -0.000000059 0.000000305 0.000000410 -0.000001008 -0.000000083 0.000000389 -0.000000533 0.000000208 0.000000744 -0.000000698 -0.000000698 -0.000000751 -0.000000149 -0.000000305 -0.000000895 0.000000388 0.000000239 -0.000000127 -0.000000364 0.000000294 -0.000000519 -0.000000529 0.000000671 -0.000000289 -0.000000083 0.000000508 -0.000000608 -0.000000136 0.000000498 -0.000000274 -0.000000841 -0.000000062 -0.000000361 0.000000510 -0.000000071 0.000000225 0.000000008 0.000000043 -0.000000252 -0.000000273 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:-.3835,-.0344,.1154;.8249,1.3578,1.42;-4.6164,1.8703,.1032;2.7636,1.3638,-1.0674;3.3026,.4542,.0103;1.855,.2831,-.468;3.1777,1.1546,-2.5132;2.538,2.8232,-.7179;4.2891,-.6186,-.2373;.7585,.6156,.4655;5.299,-.9866,.5646;-1.5436,.2082,.9523;5.6193,-.3534,1.8942;6.2278,-2.1088,.173;-2.2537,1.5275,.6346;-2.5548,-.8763,.6526;-3.7591,-.3633,.3376;-3.6905,1.1172,.3226;-2.1541,-2.3085,.7455;-5.0359,-1.0833,.0043;-5.1512,-1.3551,-1.4758;-5.2821,-2.5628,-2.0182;3.3501,.931,.9823;1.6452,-.5594,-1.1156;3.2706,.1011,-2.7803;2.4403,1.6055,-3.1841;4.1431,1.6347,-2.7016;2.2435,2.9574,.3221;3.4601,3.3861,-.8937;1.7571,3.2553,-1.3527;4.171,-1.1621,-1.1712;-1.216,.1629,1.9947;4.9393,.4514,2.1712;6.637,.0542,1.8849;5.5925,-1.1064,2.6904;6.2084,-2.9093,.9222;7.2646,-1.7558,.1201;5.9657,-2.5417,-.7948;-1.8145,2.0012,-.2464;-2.2214,2.2513,1.4495;-1.3435,-2.5099,.0388;-1.7639,-2.5335,1.7447;-2.981,-2.9842,.5281;-5.8672,-.4389,.3126;-5.1117,-2.0187,.5651;-5.1159,-.4756,-2.1149;-5.3611,-2.6978,-3.091;-5.322,-3.4603,-1.4074; Gaussian 16 GINC-HAMILTON27 APULGAR Optimization Bioallethrin CONF194 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:-.3835,-.0344,.1154;.8249,1.3578,1.42;-4.6164,1.8703,.1032;2.7636,1.3638,-1.0674;3.3026,.4542,.0103;1.855,.2831,-.468;3.1777,1.1546,-2.5132;2.538,2.8232,-.7179;4.2891,-.6186,-.2373;.7585,.6156,.4655;5.299,-.9866,.5646;-1.5436,.2082,.9523;5.6193,-.3534,1.8942;6.2278,-2.1088,.173;-2.2537,1.5275,.6346;-2.5548,-.8763,.6526;-3.7591,-.3633,.3376;-3.6905,1.1172,.3226;-2.1541,-2.3085,.7455;-5.0359,-1.0833,.0043;-5.1512,-1.3551,-1.4758;-5.2821,-2.5628,-2.0182;3.3501,.931,.9823;1.6452,-.5594,-1.1156;3.2706,.1011,-2.7803;2.4403,1.6055,-3.1841;4.1431,1.6347,-2.7016;2.2435,2.9574,.3221;3.4601,3.3861,-.8937;1.7571,3.2553,-1.3527;4.171,-1.1621,-1.1712;-1.216,.1629,1.9947;4.9393,.4514,2.1712;6.637,.0542,1.8849;5.5925,-1.1064,2.6904;6.2084,-2.9093,.9222;7.2646,-1.7558,.1201;5.9657,-2.5417,-.7948;-1.8145,2.0012,-.2464;-2.2214,2.2513,1.4495;-1.3435,-2.5099,.0388;-1.7639,-2.5335,1.7447;-2.981,-2.9842,.5281;-5.8672,-.4389,.3126;-5.1117,-2.0187,.5651;-5.1159,-.4756,-2.1149;-5.3611,-2.6978,-3.091;-5.322,-3.4603,-1.4074; Optimization Bioallethrin CONF194 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 1.3598 1.4509 1.211 1.2135 1.5098 1.5339 1.5184 1.5175 1.5342 1.4782 1.0837 1.4779 1.0832 1.0909 1.0941 1.0945 1.0892 1.0946 1.0951 1.3411 1.087 1.5071 1.5084 1.5316 1.5128 1.0937 1.0894 1.0963 1.0962 1.0966 1.0966 1.0921 1.5264 1.0924 1.0903 1.3464 1.4901 1.4822 1.5032 1.0941 1.0959 1.0897 1.5093 1.0961 1.0933 1.3304 1.0877 1.0841 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 116.2975 119.954 117.9154 115.8825 119.9691 113.0974 123.7747 113.0025 119.7686 111.7157 116.1249 121.8543 115.4126 118.5618 117.1258 114.1358 112.9217 110.0795 110.1233 107.7695 107.8354 107.9494 112.2426 109.4062 110.6099 108.5253 108.1852 107.7444 126.9778 115.7394 117.2825 122.8214 110.6657 126.5129 124.9105 120.8379 114.2515 113.2774 107.4759 107.6618 105.4565 111.8528 111.0607 113.7061 110.2442 110.2975 107.8783 107.9121 106.51 110.7825 110.8078 112.1603 106.541 108.1726 108.1615 104.3165 110.75 113.7691 109.2751 111.0481 107.6351 111.7814 119.7975 128.4161 109.975 128.9842 121.0286 126.0359 125.9055 108.0584 109.6227 110.4797 112.2947 106.6996 108.6135 108.9558 111.6262 107.4757 110.7923 108.8917 110.0985 107.8272 124.8054 115.3495 119.8443 121.5784 121.629 116.7913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.1292 -179.8514 79.9235 -163.9979 -44.2866 3.2799 152.5309 -141.5771 7.6738 -142.2597 3.6518 -0.7135 145.198 37.6324 158.1212 -82.9717 -31.7895 88.6993 -152.3936 -175.9383 -55.4495 63.4577 -32.7272 87.8042 -153.6601 37.5698 158.1012 -83.3631 -179.8941 -59.3627 59.173 133.7069 -9.6111 -6.9912 -150.3092 142.4772 -37.7246 -144.9587 34.8394 -5.9099 173.8883 133.5341 -46.4456 -157.1398 22.8805 -12.7733 167.247 -0.1834 179.928 -179.9788 0.1326 0.4845 -120.8012 121.8533 -179.6205 59.0939 -58.2516 -121.0198 120.9468 -0.0382 59.0804 -58.9529 -179.938 123.5578 6.106 -115.2834 6.291 -111.1609 127.4497 -114.5461 128.0021 6.6127 -126.9594 53.7894 -5.8344 174.9144 115.5188 -63.7324 174.8665 -4.9885 -66.6695 113.4755 51.9158 -127.9392 2.701 -178.5776 -178.1283 0.5931 -60.5272 56.7831 178.6473 120.3602 -122.3294 -0.4653 -178.2697 1.5855 2.8902 -177.2546 -89.784 150.8774 33.3052 88.8136 -30.525 -148.0972 121.462 -58.2265 -120.0414 60.2701 -2.0213 178.2903 179.9733 0.4148 -0.3512 -179.9098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00094 0.00100 0.00107 0.00114 0.00178 0.00240 0.00259 0.00282 0.00286 0.00450 0.00779 0.01279 0.01387 0.01450 0.01795 0.01895 0.01919 0.01932 0.02017 0.02119 0.02351 0.02449 0.02839 0.02917 0.03116 0.03471 0.03688 0.03898 0.04073 0.04432 0.04543 0.04549 0.04609 0.04741 0.04764 0.05059 0.05168 0.05414 0.05528 0.05634 0.05718 0.05828 0.05842 0.06002 0.06261 0.06435 0.06609 0.06897 0.08289 0.08877 0.09570 0.10449 0.11101 0.11942 0.12039 0.12066 0.12098 0.12205 0.12357 0.12553 0.13039 0.13082 0.13552 0.13730 0.14034 0.14106 0.14125 0.14393 0.14413 0.14607 0.14651 0.15012 0.15723 0.16023 0.16231 0.16933 0.17114 0.17860 0.18193 0.18455 0.18813 0.19662 0.20617 0.20948 0.21250 0.21817 0.22700 0.23078 0.23554 0.25467 0.25841 0.26023 0.27470 0.28238 0.29804 0.29855 0.30110 0.31563 0.31740 0.31823 0.31993 0.32180 0.32260 0.32371 0.32393 0.32742 0.32865 0.32925 0.33035 0.33297 0.33344 0.33544 0.33552 0.33686 0.33810 0.34032 0.34062 0.34172 0.34227 0.34367 0.34482 0.34755 0.34784 0.34931 0.34970 0.35044 0.35178 0.35500 0.35705 0.37031 0.38453 0.44699 0.54271 0.61457 0.62462 0.82166 0.83681 Angle between quadratic step and forces= 76.64 degrees. 1 2 0.00024282 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 2.56965 2.74175 2.28842 2.29318 2.85302 2.89866 2.86937 2.86772 2.89917 2.79345 2.04787 2.79289 2.04688 2.06142 2.06760 2.06839 2.05826 2.06847 2.06946 2.53424 2.05412 2.84805 2.85050 2.89439 2.85881 2.06670 2.05868 2.07174 2.07158 2.07226 2.07218 2.06372 2.88456 2.06440 2.06046 2.54431 2.81591 2.80090 2.84072 2.06761 2.07101 2.05931 2.85210 2.07125 2.06598 2.51407 2.05547 2.04875 2.05292 2.02977 2.09359 2.05801 2.02253 2.09386 1.97392 2.16028 1.97227 2.09036 1.94981 2.02676 2.12676 2.01433 2.06929 2.04423 1.99205 1.97085 1.92125 1.92201 1.88093 1.88208 1.88407 1.95900 1.90950 1.93051 1.89412 1.88819 1.88049 2.21618 2.02003 2.04697 2.14364 1.93148 2.20807 2.18010 2.10902 1.99407 1.97706 1.87581 1.87905 1.84056 1.95220 1.93838 1.98455 1.92413 1.92505 1.88283 1.88342 1.85895 1.93352 1.93396 1.95757 1.85949 1.88797 1.88777 1.82067 1.93295 1.98565 1.90721 1.93815 1.87859 1.95095 2.09086 2.24128 1.91943 2.25120 2.11235 2.19974 2.19747 1.88598 1.91328 1.92823 1.95991 1.86226 1.89566 1.90164 1.94824 1.87580 1.93369 1.90052 1.92158 1.88194 2.17826 2.01323 2.09168 2.12194 2.12283 2.03839 0.00226 -3.13900 1.39493 -2.86230 -0.77295 0.05725 2.66217 -2.47099 0.13393 -2.48290 0.06374 -0.01245 2.53418 0.65681 2.75974 -1.44813 -0.55483 1.54809 -2.65977 -3.07070 -0.96778 1.10755 -0.57120 1.53247 -2.68187 0.65572 2.75939 -1.45496 -3.13974 -1.03607 1.03276 2.33362 -0.16775 -0.12202 -2.62339 2.48670 -0.65842 -2.53001 0.60806 -0.10315 3.03492 2.33061 -0.81063 -2.74261 0.39934 -0.22294 2.91901 -0.00320 3.14034 -3.14122 0.00231 0.00846 -2.10838 2.12674 -3.13497 1.03138 -1.01668 -2.11219 2.11092 -0.00067 1.03115 -1.02892 -3.14051 2.15649 0.10657 -2.01208 0.10980 -1.94012 2.22442 -1.99921 2.23406 0.11541 -2.21586 0.93880 -0.10183 3.05283 2.01618 -1.11234 3.05200 -0.08707 -1.16360 1.98052 0.90610 -2.23296 0.04714 -3.11677 -3.10893 0.01035 -1.05640 0.99105 3.11798 2.10068 -2.13505 -0.00812 -3.11139 0.02767 0.05044 -3.09368 -1.56703 2.63331 0.58129 1.55009 -0.53276 -2.58478 2.11991 -1.01624 -2.09512 1.05191 -0.03528 3.11175 3.14113 0.00724 -0.00613 -3.14002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00002 0.00000 0.00000 0.00000 0.00000 2.56965 2.74175 2.28841 2.29318 2.85300 2.89867 2.86937 2.86773 2.89918 2.79345 2.04787 2.79288 2.04688 2.06142 2.06760 2.06839 2.05826 2.06847 2.06946 2.53424 2.05412 2.84805 2.85050 2.89438 2.85882 2.06670 2.05868 2.07174 2.07158 2.07226 2.07218 2.06372 2.88457 2.06440 2.06046 2.54431 2.81590 2.80090 2.84072 2.06761 2.07101 2.05931 2.85211 2.07125 2.06598 2.51407 2.05547 2.04875 2.05292 2.02978 2.09363 2.05801 2.02253 2.09385 1.97390 2.16028 1.97227 2.09034 1.94981 2.02676 2.12678 2.01432 2.06930 2.04421 1.99205 1.97086 1.92124 1.92201 1.88094 1.88209 1.88407 1.95901 1.90950 1.93050 1.89413 1.88818 1.88050 2.21619 2.02002 2.04697 2.14364 1.93148 2.20807 2.18010 2.10902 1.99407 1.97706 1.87579 1.87906 1.84056 1.95221 1.93839 1.98454 1.92413 1.92504 1.88284 1.88341 1.85895 1.93352 1.93396 1.95756 1.85949 1.88797 1.88777 1.82067 1.93295 1.98565 1.90720 1.93815 1.87860 1.95095 2.09085 2.24129 1.91943 2.25120 2.11234 2.19974 2.19747 1.88597 1.91327 1.92824 1.95992 1.86226 1.89566 1.90164 1.94822 1.87581 1.93369 1.90052 1.92158 1.88195 2.17827 2.01323 2.09168 2.12194 2.12283 2.03839 0.00225 -3.13902 1.39501 -2.86224 -0.77288 0.05724 2.66217 -2.47102 0.13391 -2.48287 0.06380 -0.01247 2.53420 0.65663 2.75956 -1.44831 -0.55503 1.54790 -2.65997 -3.07085 -0.96792 1.10739 -0.57116 1.53252 -2.68183 0.65576 2.75944 -1.45491 -3.13975 -1.03607 1.03277 2.33360 -0.16775 -0.12204 -2.62339 2.48670 -0.65842 -2.53001 0.60806 -0.10315 3.03491 2.33074 -0.81051 -2.74248 0.39946 -0.22283 2.91910 -0.00319 3.14035 -3.14120 0.00233 0.00858 -2.10828 2.12684 -3.13484 1.03149 -1.01658 -2.11214 2.11097 -0.00061 1.03120 -1.02887 -3.14045 2.15641 0.10650 -2.01216 0.10974 -1.94017 2.22436 -1.99928 2.23399 0.11533 -2.21579 0.93886 -0.10178 3.05287 2.01625 -1.11229 3.05203 -0.08702 -1.16357 1.98057 0.90614 -2.23292 0.04712 -3.11681 -3.10894 0.01032 -1.05644 0.99101 3.11794 2.10063 -2.13511 -0.00817 -3.11140 0.02766 0.05046 -3.09367 -1.56697 2.63336 0.58132 1.55011 -0.53273 -2.58478 2.11992 -1.01623 -2.09511 1.05192 -0.03526 3.11178 3.14113 0.00724 -0.00613 -3.14002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000841 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.806988e-10 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 1.3598 1.4509 1.211 1.2135 1.5098 1.5339 1.5184 1.5175 1.5342 1.4782 1.0837 1.4779 1.0832 1.0909 1.0941 1.0945 1.0892 1.0946 1.0951 1.3411 1.087 1.5071 1.5084 1.5316 1.5128 1.0937 1.0894 1.0963 1.0962 1.0966 1.0966 1.0921 1.5264 1.0924 1.0903 1.3464 1.4901 1.4822 1.5032 1.0941 1.0959 1.0897 1.5093 1.0961 1.0933 1.3304 1.0877 1.0841 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 116.2975 119.954 117.9154 115.8825 119.9691 113.0974 123.7747 113.0025 119.7686 111.7157 116.1249 121.8543 115.4126 118.5618 117.1258 114.1358 112.9217 110.0795 110.1233 107.7695 107.8354 107.9494 112.2426 109.4062 110.6099 108.5253 108.1852 107.7444 126.9778 115.7394 117.2825 122.8214 110.6657 126.5129 124.9105 120.8379 114.2515 113.2774 107.4759 107.6618 105.4565 111.8528 111.0607 113.7061 110.2442 110.2975 107.8783 107.9121 106.51 110.7825 110.8078 112.1603 106.541 108.1726 108.1615 104.3165 110.75 113.7691 109.2751 111.0481 107.6351 111.7814 119.7975 128.4161 109.975 128.9842 121.0286 126.0359 125.9055 108.0584 109.6227 110.4797 112.2947 106.6996 108.6135 108.9558 111.6262 107.4757 110.7923 108.8917 110.0985 107.8272 124.8054 115.3495 119.8443 121.5784 121.629 116.7913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.1292 -179.8514 79.9235 -163.9979 -44.2866 3.2799 152.5309 -141.5771 7.6738 -142.2597 3.6518 -0.7135 145.198 37.6324 158.1212 -82.9717 -31.7895 88.6993 -152.3936 -175.9383 -55.4495 63.4577 -32.7272 87.8042 -153.6601 37.5698 158.1012 -83.3631 -179.8941 -59.3627 59.173 133.7069 -9.6111 -6.9912 -150.3092 142.4772 -37.7246 -144.9587 34.8394 -5.9099 173.8883 133.5341 -46.4456 -157.1398 22.8805 -12.7733 167.247 -0.1834 179.928 -179.9788 0.1326 0.4845 -120.8012 121.8533 -179.6205 59.0939 -58.2516 -121.0198 120.9468 -0.0382 59.0804 -58.9529 -179.938 123.5578 6.106 -115.2834 6.291 -111.1609 127.4497 -114.5461 128.0021 6.6127 -126.9594 53.7894 -5.8344 174.9144 115.5188 -63.7324 174.8665 -4.9885 -66.6695 113.4755 51.9158 -127.9392 2.701 -178.5776 -178.1283 0.5931 -60.5272 56.7831 178.6473 120.3602 -122.3294 -0.4653 -178.2697 1.5855 2.8902 -177.2546 -89.784 150.8774 33.3052 88.8136 -30.525 -148.0972 121.462 -58.2265 -120.0414 60.2701 -2.0213 178.2903 179.9733 0.4148 -0.3512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1758.0378878800 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 -0.0469654911 0.000000 2.258451 0.000000 4.641771 5.621801 0.000000 3.641173 3.153629 7.489414 0.000000 3.719833 2.990459 8.045204 1.509752 0.000000 2.334920 2.404281 6.687647 1.533905 1.534177 0.000000 4.583103 4.587622 8.252572 1.518406 2.621856 2.586860 0.000000 4.170782 3.106846 7.264092 1.517534 2.593742 2.642226 2.533050 0.000000 4.722088 4.318921 9.252992 2.635510 1.478230 2.605925 3.091765 3.891467 0.000000 1.359800 1.210977 5.531239 2.632496 2.589618 1.477935 3.874961 3.072574 3.805561 0.000000 5.779135 5.122994 10.329058 3.823077 2.523581 3.813037 4.307857 4.876790 1.341062 4.815927 0.000000 1.450874 2.673983 3.595268 4.895514 4.943020 3.684139 5.932523 5.127056 6.009833 2.387928 6.956862 0.000000 6.268889 5.112634 10.626474 4.458087 3.093239 4.489421 5.259334 5.138945 2.526510 5.158295 1.507122 7.246313 0.000000 6.929252 6.539349 11.551368 5.059450 3.892519 5.025234 5.212366 6.223629 2.479453 6.117286 1.508421 8.146718 2.532646 0.000000 2.491452 3.181798 2.445823 5.300701 5.693445 4.432406 6.288706 5.144765 6.940782 3.151760 7.960483 1.531643 8.192015 9.239696 0.000000 2.389963 4.123462 3.477968 6.021766 6.040869 4.695308 6.856194 6.442124 6.906257 3.638454 7.855005 1.512815 8.284360 8.881539 2.422721 0.000000 3.398864 5.014686 2.403958 6.892187 7.116406 5.708287 7.651739 7.135871 8.072681 4.624138 9.082300 2.369173 9.506685 10.139560 2.435063 1.346391 0.000000 3.507958 4.653108 1.213499 6.606693 7.031448 5.663339 7.430648 6.541169 8.185352 4.479429 9.235544 2.415000 9.555369 10.430797 1.526445 2.317979 1.482173 0.000000 2.950209 4.771983 4.892716 6.399733 6.160279 4.925626 7.144240 7.105781 6.733201 4.136654 7.571529 2.597980 8.097376 8.403733 3.838990 1.490114 2.554697 3.778278 0.000000 4.770496 6.504819 2.984889 8.244345 8.479103 7.040917 8.877415 8.552532 9.339663 6.055859 10.350499 3.842273 10.846098 11.311508 3.867055 2.572755 1.503243 2.598761 3.218022 0.000000 5.196850 7.173531 3.630759 8.378740 8.772069 7.265391 8.760387 8.783819 9.549589 6.525022 10.653868 4.621080 11.329777 11.522466 4.599842 3.391240 2.491978 3.388203 3.850488 1.509267 0.000000 5.911122 8.030453 4.959439 9.003098 9.322798 7.838377 9.253737 9.584003 9.927660 7.263528 11.005180 5.520747 11.791041 11.725359 5.739266 4.173158 3.564685 4.642712 4.181780 2.517940 1.330390 0.000000 3.952584 2.598106 8.069698 2.175410 1.083688 2.181372 3.506858 2.670389 2.184103 2.661418 2.765821 4.946820 2.762326 4.263365 5.646206 6.184051 7.254721 7.073885 6.391119 8.679778 9.140022 9.783858 0.000000 2.430296 3.282973 6.826153 2.225330 2.245504 1.083163 2.690655 3.521015 2.786592 2.160256 4.044247 3.877282 4.989509 5.006131 4.756074 4.567972 5.599648 5.774849 4.577948 6.794509 6.852246 7.267398 3.086954 0.000000 4.664285 5.020269 8.581921 2.187633 2.813041 2.717328 1.090856 3.492891 2.832319 4.136488 4.060290 6.092580 5.251102 4.727648 6.649420 6.831887 7.704087 7.688771 6.903972 8.840503 8.645713 8.990291 3.853868 2.418560 0.000000 4.642103 4.885477 7.789269 2.154858 3.503301 3.077070 1.094125 2.752165 4.128894 4.138517 5.379931 5.910359 6.303344 6.277813 6.051626 6.769731 7.396596 7.079632 7.202018 8.560836 8.325430 8.852580 4.317563 3.097948 1.765101 0.000000 5.586708 5.298535 9.200614 2.155727 3.074813 3.471514 1.094546 2.814992 3.342357 4.746024 4.344603 6.908239 5.220458 5.159764 7.215373 7.900454 8.699019 8.413018 8.190626 9.948033 9.839965 10.340215 3.833455 3.683629 1.766182 1.770104 0.000000 3.986833 2.403404 6.948956 2.177282 2.735893 2.815531 3.487301 1.089185 4.157515 2.776694 4.994990 4.721986 4.982844 6.446939 4.729429 6.150638 6.859909 6.212799 6.873747 8.331747 8.747079 9.622067 2.401415 3.846169 4.340311 3.762926 3.807994 0.000000 5.243235 4.051062 8.277790 2.145892 3.072137 3.519432 2.771630 1.094586 4.141894 4.101460 4.962697 6.208339 5.139816 6.244310 6.199872 7.532483 8.227451 7.599924 8.163047 9.641804 9.847456 10.633925 3.091751 4.348602 3.792962 3.075184 2.608161 1.772576 0.000000 4.190443 3.486684 6.682782 2.161513 3.477446 3.102657 2.788822 1.095110 4.760439 3.357236 5.849318 5.048974 6.203313 7.147592 4.798086 6.299519 6.810268 6.087252 7.117341 8.173739 8.306356 9.156632 3.659522 3.823723 3.778609 2.557883 3.184174 1.769208 1.768626 0.000000 4.865158 4.925480 9.382824 2.893385 2.182278 2.818994 2.855635 4.330712 1.086993 4.181402 2.077590 6.248408 3.485492 2.633194 7.195281 6.974475 8.111719 8.320416 6.707785 9.281938 9.329119 9.593717 3.113281 2.597294 2.235042 3.834857 3.188236 4.786997 4.611749 5.037160 0.000000 2.064933 2.433847 4.249221 5.162935 4.943777 3.938326 6.372510 5.341165 5.991532 2.538122 6.768409 1.093653 6.855501 7.993047 2.188383 2.161897 3.080634 3.135283 2.923798 4.484026 5.462111 6.329778 4.739627 4.287456 6.552424 6.501470 7.276109 4.751335 6.371661 5.441280 6.387351 0.000000 5.726620 4.279478 9.879336 4.006800 2.710756 4.062828 5.053841 4.442876 2.714540 4.518408 2.185964 6.600936 1.089407 3.493949 7.433638 7.760821 8.926795 8.850664 7.743766 10.322570 10.880355 11.450473 2.041836 4.761967 5.236881 6.021302 5.077265 4.119047 4.493742 5.514143 3.790214 6.164579 0.000000 7.240593 5.974620 11.537434 5.043262 3.846077 5.334441 5.702757 5.589725 3.235642 6.073518 2.148671 8.235008 1.096318 2.788644 9.098338 9.320599 10.518902 10.498990 9.174088 11.878031 12.338652 12.812020 3.519587 5.856475 5.753216 6.761216 5.454739 5.493112 5.377259 6.674036 4.111061 7.854536 1.766928 0.000000 6.594846 5.515107 10.944245 5.312766 3.855111 5.086746 6.166107 6.032353 3.241665 5.593195 2.149277 7.461420 1.096234 2.783054 8.528055 8.401427 9.671617 9.834918 8.076951 10.962612 11.525893 11.939373 3.478090 5.510572 6.064479 7.197238 6.219991 5.774037 6.129862 7.076814 4.115336 6.960676 1.767240 1.756905 0.000000 7.236576 6.887500 11.861333 5.838197 4.537396 5.574567 6.123959 7.001731 3.205579 6.506547 2.156777 8.355357 2.797247 1.096593 9.559060 8.999902 10.304068 10.703276 8.385849 11.428496 11.713489 11.865778 4.787614 5.522469 5.603742 7.172413 6.168118 7.106242 7.105091 7.936709 3.403886 8.106164 3.803285 3.145259 2.599221 0.000000 7.839370 7.270048 12.422031 5.603649 4.537960 5.810890 5.666363 6.634077 3.205424 6.933438 2.157063 9.062733 2.796657 1.096553 10.081849 9.873031 11.113390 11.327367 9.455571 12.319404 12.524336 12.753138 4.825510 5.876750 5.273746 6.744602 5.403815 6.889584 6.476151 7.590284 3.404489 8.894718 3.806034 2.604694 3.134307 1.757737 0.000000 6.886708 6.821949 11.500146 5.057738 4.088429 4.998399 4.938510 6.366927 2.611550 6.218693 2.170411 8.185544 3.484139 1.092074 9.282310 8.801528 10.029915 10.386464 8.267887 11.126599 11.200789 11.314174 4.696684 4.764400 4.265012 5.944435 4.939641 6.733652 6.436303 7.185302 2.294809 8.165361 4.336949 3.790732 3.787530 1.772607 1.772449 0.000000 2.514474 3.187075 2.826617 4.694642 5.352063 4.057891 5.547698 4.454470 6.642072 3.007792 7.757995 2.173696 8.086275 9.041368 1.092434 3.104210 3.116563 2.150435 4.435418 4.466980 4.889690 5.999422 5.415558 4.391095 5.990792 5.185544 6.454137 4.207762 5.491740 3.943794 6.832843 2.959740 7.338989 8.930964 8.552556 9.478685 9.832579 9.026106 0.000000 3.222169 3.174779 2.773747 5.654399 5.984627 4.916044 6.786370 5.260795 7.312145 3.538825 8.235459 2.209300 8.273961 9.593122 1.090349 3.244760 3.230638 2.171268 4.614378 4.596693 5.490628 6.675946 5.744804 5.424948 7.257838 6.604368 7.623539 4.658843 6.249619 4.968751 7.705937 2.381088 7.418618 9.137200 8.594846 9.898015 10.383056 9.748743 1.761815 0.000000 2.656245 4.644302 5.468353 5.753073 5.511201 4.276449 6.354703 6.639351 5.948028 3.790672 6.835143 2.874505 7.521554 7.583046 4.181494 2.124289 3.245373 4.329586 1.094132 3.958601 4.257509 4.443704 5.895744 3.750897 6.004524 6.452895 7.402045 6.545129 7.662078 6.692390 5.804298 3.314536 7.265692 8.583197 7.557044 7.613828 8.641422 7.356650 4.544599 5.042854 0.000000 3.287125 4.685052 5.497685 6.602620 6.132194 5.091659 7.493332 7.298251 6.650807 4.232631 7.325927 2.862366 7.699785 8.155783 4.238382 2.136409 3.266536 4.365959 1.095931 3.979690 4.820151 5.151460 6.223853 4.868236 7.263751 7.687508 8.487364 6.944975 8.324206 7.449895 6.753184 2.762817 7.350117 8.791516 7.552982 8.023369 9.206375 8.136070 4.952751 4.815662 1.757076 0.000000 3.952011 5.842396 5.140139 7.379097 7.181541 5.920633 8.019227 8.107855 7.683469 5.190925 8.517598 3.526655 9.096843 9.257085 4.571176 2.154077 2.740543 4.167353 1.089742 2.847856 3.373323 3.457756 7.457703 5.475643 7.716647 8.014657 9.083920 7.914555 9.170049 8.057180 7.573522 3.894904 8.788300 10.177363 9.039170 9.198123 10.327026 9.054819 5.178221 5.369929 1.773639 1.778904 0.000000 5.502202 7.017104 2.634598 8.924444 9.218222 7.795091 9.609083 9.074738 10.172756 6.710818 11.182459 4.418383 11.595218 12.210515 4.126499 3.358462 2.109660 2.675781 4.179766 1.096059 2.133181 3.207149 9.342593 7.647906 9.662164 9.242326 10.657959 8.793140 10.153116 8.634316 10.173002 4.982541 11.001280 12.612357 11.722846 12.340760 13.199083 12.069241 4.763499 4.671412 4.982807 4.824439 3.854203 0.000000 5.147406 6.883001 3.947570 8.725074 8.787727 7.409472 9.394628 9.143728 9.538264 6.434923 10.461701 4.223831 10.940491 11.346587 4.555075 2.801885 2.149828 3.451470 2.977268 1.093268 2.146425 2.645406 8.970876 7.114033 9.270797 9.177283 10.472332 8.883691 10.237982 8.869827 9.482416 4.688280 10.473961 12.002967 10.951232 11.360657 12.387070 11.172818 5.262058 5.231572 3.836368 3.586675 2.339503 1.769261 0.000000 5.250189 7.151926 3.266950 8.158855 8.732247 7.202833 8.461600 8.450726 9.591573 6.508191 10.766126 4.757785 11.459994 11.686721 4.445706 3.791911 2.805024 3.241924 4.507101 2.206060 1.087708 2.096022 9.123781 6.834985 8.432537 7.910040 9.514501 8.478493 9.484298 7.857400 9.359843 5.701384 10.969793 12.426157 11.754061 11.974350 12.645528 11.349570 4.530410 5.340313 4.796627 5.510593 4.223248 2.541413 3.092473 0.000000 6.492442 8.663994 5.623669 9.306107 9.726981 8.236414 9.385432 9.925181 10.275842 7.815142 11.398656 6.274299 12.284887 12.054166 6.433499 5.020715 4.446537 5.384981 5.015538 3.506189 2.110905 1.084149 10.278389 7.587038 9.079481 8.910026 10.452399 10.072805 10.938793 9.440942 9.844015 7.157549 11.987800 13.277375 12.487556 12.247604 13.061664 11.558314 6.538414 7.414034 5.096290 6.029139 4.341047 4.116221 3.726932 2.439500 0.000000 6.200402 8.306256 5.585304 9.421543 9.576954 8.148934 9.734732 10.086508 10.090467 7.555984 11.082126 5.770866 11.843408 11.735489 6.201852 4.310228 3.883208 5.158338 3.999705 2.779404 2.113284 1.086359 10.009979 7.552623 9.402196 9.437765 10.826931 10.070531 11.147356 9.757921 9.770070 6.446842 11.550018 12.892232 11.893687 11.776275 12.793018 11.341626 6.593810 7.099189 4.338599 4.843022 3.074618 3.519161 2.452153 3.074325 1.848594 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:-.4881,.0033,-.151;.8454,-1.3051,-1.4202;-4.6123,-2.1179,-.3439;2.6754,-1.2476,1.1475;3.2109,-.2954,.1055;1.7374,-.2065,.5235;3.0167,-1.0387,2.6122;2.5413,-2.7114,.7704;4.1285,.8232,.4085;.7,-.5815,-.4601;5.1506,1.2549,-.3448;-1.5976,-.2866,-1.0398;5.5593,.6588,-1.6673;6.0021,2.4177,.1003;-2.2505,-1.6455,-.7694;-2.6759,.7396,-.7699;-3.8639,.1603,-.5132;-3.7186,-1.3148,-.514;-2.3472,2.1918,-.8276;-5.1896,.8082,-.2258;-5.3811,1.0517,1.2513;-5.5977,2.2429,1.8028;3.3241,-.7546,-.8696;1.4567,.6143,1.1721;3.043,.0142,2.8964;2.2763,-1.5369,3.2453;3.9972,-1.4708,2.8358;2.2983,-2.8452,-.2829;3.4835,-3.2283,.9783;1.7581,-3.1926,1.3657;3.943,1.346,1.3433;-1.2293,-.209,-2.0666;4.9346,-.1759,-1.9833;6.5956,.3044,-1.6196;5.5266,1.4212,-2.4543;5.9724,3.2272,-.6389;7.0528,2.1181,.1931;5.6773,2.822,1.0614;-1.8246,-2.1088,.1235;-2.1461,-2.3545,-1.5912;-1.5787,2.4244,-.0844;-1.9276,2.4514,-1.8062;-3.2168,2.8204,-.6373;-5.9723,.1263,-.5775;-5.2906,1.7467,-.7775;-5.3267,.1659,1.8802;-5.7287,2.3577,2.8728;-5.6588,3.1461,1.2022; 0.5092744 0.1100734 0.1037044 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= 1.80D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.48D-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= 646 645 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.626023025371 -965.626023025 1 9.613684467951e+02 -5.763193386212e+03 2.078207994003e+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= 730000000 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 71.23% of shell-pairs survive, threshold= 0.20 IRatSp=71. 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= 2.40D+02 5.11D+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= 5.24D+01 1.42D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.90D-01 7.27D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.75D-03 3.59D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 3.85D-06 1.30D-04. 115 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 5.24D-09 4.41D-06. 28 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 5.60D-12 1.59D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 6.57D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 866 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.117 18.303 231.872 -19.224 0.534 198.434 370.867 34.699 345.344 -30.504 2.687 301.231 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82407.600S 2024-10-10T17:47:23.000 -19.17584 -19.11712 -19.11325 -10.30937 -10.26041 -10.25080 -10.21192 -10.20774 -10.19627 -10.19307 -10.19282 -10.18640 -10.18554 -10.18503 -10.18398 -10.18356 -10.17251 -10.17186 -10.16966 -10.16950 -10.16857 -10.16425 -1.11565 -1.04651 -1.02986 -0.89369 -0.87633 -0.81707 -0.80892 -0.76982 -0.75433 -0.74296 -0.71780 -0.70206 -0.69918 -0.68806 -0.67851 -0.63559 -0.58310 -0.57244 -0.56668 -0.55977 -0.54566 -0.52517 -0.50739 -0.49388 -0.48875 -0.47874 -0.47710 -0.46497 -0.45668 -0.45547 -0.44568 -0.44136 -0.43909 -0.43631 -0.43071 -0.42757 -0.41787 -0.41028 -0.40816 -0.40191 -0.39532 -0.39263 -0.39094 -0.38846 -0.38054 -0.37692 -0.37509 -0.36930 -0.36314 -0.36194 -0.35306 -0.33839 -0.32868 -0.31930 -0.29610 -0.28898 -0.27685 -0.26680 -0.25435 -0.23528 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2.18038 2.18637 2.19837 2.20927 2.21757 2.23790 2.25655 2.26545 2.27963 2.28744 2.29835 2.31419 2.32300 2.33779 2.34787 2.36069 2.38087 2.39110 2.40034 2.41283 2.42430 2.43349 2.43869 2.45462 2.46281 2.46946 2.47901 2.49258 2.49868 2.50474 2.50929 2.51896 2.52888 2.53561 2.53956 2.54283 2.54466 2.54705 2.55187 2.55330 2.56877 2.57179 2.57975 2.58080 2.59538 2.60355 2.61977 2.62497 2.62717 2.64507 2.65030 2.65611 2.66374 2.68296 2.68807 2.70054 2.71406 2.71975 2.72548 2.74147 2.74548 2.75524 2.76081 2.76423 2.77588 2.78072 2.79311 2.82100 2.82854 2.83681 2.84560 2.85140 2.86210 2.87113 2.87936 2.88399 2.89193 2.89740 2.90655 2.91410 2.92721 2.94374 2.94716 2.96035 2.96469 2.97713 2.99197 3.01161 3.04412 3.05949 3.06700 3.07483 3.08505 3.08872 3.09925 3.11590 3.11782 3.12878 3.15784 3.15980 3.18975 3.20375 3.21749 3.22824 3.23389 3.25833 3.27905 3.30667 3.34644 3.35450 3.37136 3.38318 3.44335 3.47602 3.53782 3.55812 3.58264 3.62872 3.64978 3.67289 3.69126 3.69356 3.73717 3.75526 3.75618 3.78891 3.79363 3.81256 3.81409 3.82286 3.82951 3.83400 3.84304 3.84349 3.85784 3.89417 3.91981 3.99224 4.04127 4.07249 4.14531 4.18894 4.21507 4.26505 4.27036 4.30161 4.31381 4.39084 4.39751 4.52626 4.56372 4.58883 5.08307 5.09497 5.11896 5.23660 5.30711 5.40441 5.66346 5.74804 5.89512 23.62761 23.68705 23.75420 23.79924 23.82258 23.86868 23.88041 23.88299 23.90488 23.92835 23.94310 23.96341 23.97136 23.98264 23.98804 24.00759 24.20870 24.24488 24.27546 49.93081 50.03035 50.03704 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 0.150172 -0.213044 -0.284806 0.200596 0.598867 -0.044823 -0.511759 -0.539627 -0.093392 -0.602031 0.086254 -0.399647 -0.734829 -0.613581 -0.046091 0.263807 0.442043 -0.238481 -0.643395 -0.231773 -0.039240 -0.426765 0.144112 0.155695 0.128078 0.150597 0.148420 0.166826 0.144330 0.139721 0.090388 0.199913 0.137329 0.148479 0.147049 0.143903 0.146043 0.134170 0.201843 0.202961 0.180188 0.160858 0.149393 0.184930 0.130496 0.139670 0.131827 0.114324 -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 0.150172 -0.213044 -0.284806 0.200596 0.742979 0.110873 -0.084665 -0.088750 -0.003004 -0.602031 0.086254 -0.199734 -0.301972 -0.189465 0.358713 0.263807 0.442043 -0.238481 -0.152956 0.083654 0.100431 -0.180613 0.00000 1.23226114e+00 1.36734269e+00 2.25816445e-01 2.98116969e+02 1.83030876e+01 2.31872439e+02 -1.92242425e+01 5.34409840e-01 1.98434491e+02 -5.0877 -1.4203 0.0002 0.0005 0.0008 1.5028 10.3154 15.6678 22.1430 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 10.2143 15.6346 22.1406 26.3980 33.6831 59.2664 76.2559 82.6996 91.7797 101.0101 117.8603 128.2038 138.6708 160.3777 167.2955 177.1984 185.9881 208.9198 221.4806 246.7208 261.7952 274.4595 295.9369 302.5367 340.3456 351.2746 361.8434 373.3528 404.2328 423.9260 439.1322 459.8633 476.6497 511.6002 524.5952 548.8408 556.3512 575.6355 613.7416 631.1057 661.6431 705.6240 748.5586 767.6016 788.2268 833.2196 838.1135 868.5956 879.3004 907.0443 926.0402 929.7237 942.9550 952.0944 966.0505 975.1894 982.8442 994.4438 1012.5624 1015.6596 1018.0814 1037.1372 1039.5782 1043.8906 1060.3415 1064.5425 1091.8124 1095.7004 1099.9758 1106.2357 1140.4498 1147.0384 1164.8090 1176.1960 1185.3559 1206.2601 1213.9759 1248.4469 1260.0796 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Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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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 CONF194 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(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1758.0378878800 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 -0.0469654911 0.000000 2.258451 0.000000 4.641771 5.621801 0.000000 3.641173 3.153629 7.489414 0.000000 3.719833 2.990459 8.045204 1.509752 0.000000 2.334920 2.404281 6.687647 1.533905 1.534177 0.000000 4.583103 4.587622 8.252572 1.518406 2.621856 2.586860 0.000000 4.170782 3.106846 7.264092 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5.403815 6.889584 6.476151 7.590284 3.404489 8.894718 3.806034 2.604694 3.134307 1.757737 0.000000 6.886708 6.821949 11.500146 5.057738 4.088429 4.998399 4.938510 6.366927 2.611550 6.218693 2.170411 8.185544 3.484139 1.092074 9.282310 8.801528 10.029915 10.386464 8.267887 11.126599 11.200789 11.314174 4.696684 4.764400 4.265012 5.944435 4.939641 6.733652 6.436303 7.185302 2.294809 8.165361 4.336949 3.790732 3.787530 1.772607 1.772449 0.000000 2.514474 3.187075 2.826617 4.694642 5.352063 4.057891 5.547698 4.454470 6.642072 3.007792 7.757995 2.173696 8.086275 9.041368 1.092434 3.104210 3.116563 2.150435 4.435418 4.466980 4.889690 5.999422 5.415558 4.391095 5.990792 5.185544 6.454137 4.207762 5.491740 3.943794 6.832843 2.959740 7.338989 8.930964 8.552556 9.478685 9.832579 9.026106 0.000000 3.222169 3.174779 2.773747 5.654399 5.984627 4.916044 6.786370 5.260795 7.312145 3.538825 8.235459 2.209300 8.273961 9.593122 1.090349 3.244760 3.230638 2.171268 4.614378 4.596693 5.490628 6.675946 5.744804 5.424948 7.257838 6.604368 7.623539 4.658843 6.249619 4.968751 7.705937 2.381088 7.418618 9.137200 8.594846 9.898015 10.383056 9.748743 1.761815 0.000000 2.656245 4.644302 5.468353 5.753073 5.511201 4.276449 6.354703 6.639351 5.948028 3.790672 6.835143 2.874505 7.521554 7.583046 4.181494 2.124289 3.245373 4.329586 1.094132 3.958601 4.257509 4.443704 5.895744 3.750897 6.004524 6.452895 7.402045 6.545129 7.662078 6.692390 5.804298 3.314536 7.265692 8.583197 7.557044 7.613828 8.641422 7.356650 4.544599 5.042854 0.000000 3.287125 4.685052 5.497685 6.602620 6.132194 5.091659 7.493332 7.298251 6.650807 4.232631 7.325927 2.862366 7.699785 8.155783 4.238382 2.136409 3.266536 4.365959 1.095931 3.979690 4.820151 5.151460 6.223853 4.868236 7.263751 7.687508 8.487364 6.944975 8.324206 7.449895 6.753184 2.762817 7.350117 8.791516 7.552982 8.023369 9.206375 8.136070 4.952751 4.815662 1.757076 0.000000 3.952011 5.842396 5.140139 7.379097 7.181541 5.920633 8.019227 8.107855 7.683469 5.190925 8.517598 3.526655 9.096843 9.257085 4.571176 2.154077 2.740543 4.167353 1.089742 2.847856 3.373323 3.457756 7.457703 5.475643 7.716647 8.014657 9.083920 7.914555 9.170049 8.057180 7.573522 3.894904 8.788300 10.177363 9.039170 9.198123 10.327026 9.054819 5.178221 5.369929 1.773639 1.778904 0.000000 5.502202 7.017104 2.634598 8.924444 9.218222 7.795091 9.609083 9.074738 10.172756 6.710818 11.182459 4.418383 11.595218 12.210515 4.126499 3.358462 2.109660 2.675781 4.179766 1.096059 2.133181 3.207149 9.342593 7.647906 9.662164 9.242326 10.657959 8.793140 10.153116 8.634316 10.173002 4.982541 11.001280 12.612357 11.722846 12.340760 13.199083 12.069241 4.763499 4.671412 4.982807 4.824439 3.854203 0.000000 5.147406 6.883001 3.947570 8.725074 8.787727 7.409472 9.394628 9.143728 9.538264 6.434923 10.461701 4.223831 10.940491 11.346587 4.555075 2.801885 2.149828 3.451470 2.977268 1.093268 2.146425 2.645406 8.970876 7.114033 9.270797 9.177283 10.472332 8.883691 10.237982 8.869827 9.482416 4.688280 10.473961 12.002967 10.951232 11.360657 12.387070 11.172818 5.262058 5.231572 3.836368 3.586675 2.339503 1.769261 0.000000 5.250189 7.151926 3.266950 8.158855 8.732247 7.202833 8.461600 8.450726 9.591573 6.508191 10.766126 4.757785 11.459994 11.686721 4.445706 3.791911 2.805024 3.241924 4.507101 2.206060 1.087708 2.096022 9.123781 6.834985 8.432537 7.910040 9.514501 8.478493 9.484298 7.857400 9.359843 5.701384 10.969793 12.426157 11.754061 11.974350 12.645528 11.349570 4.530410 5.340313 4.796627 5.510593 4.223248 2.541413 3.092473 0.000000 6.492442 8.663994 5.623669 9.306107 9.726981 8.236414 9.385432 9.925181 10.275842 7.815142 11.398656 6.274299 12.284887 12.054166 6.433499 5.020715 4.446537 5.384981 5.015538 3.506189 2.110905 1.084149 10.278389 7.587038 9.079481 8.910026 10.452399 10.072805 10.938793 9.440942 9.844015 7.157549 11.987800 13.277375 12.487556 12.247604 13.061664 11.558314 6.538414 7.414034 5.096290 6.029139 4.341047 4.116221 3.726932 2.439500 0.000000 6.200402 8.306256 5.585304 9.421543 9.576954 8.148934 9.734732 10.086508 10.090467 7.555984 11.082126 5.770866 11.843408 11.735489 6.201852 4.310228 3.883208 5.158338 3.999705 2.779404 2.113284 1.086359 10.009979 7.552623 9.402196 9.437765 10.826931 10.070531 11.147356 9.757921 9.770070 6.446842 11.550018 12.892232 11.893687 11.776275 12.793018 11.341626 6.593810 7.099189 4.338599 4.843022 3.074618 3.519161 2.452153 3.074325 1.848594 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:-.4881,.0033,-.151;.8454,-1.3051,-1.4202;-4.6123,-2.1179,-.3439;2.6754,-1.2476,1.1475;3.2109,-.2954,.1055;1.7374,-.2065,.5235;3.0167,-1.0387,2.6122;2.5413,-2.7114,.7704;4.1285,.8232,.4085;.7,-.5815,-.4601;5.1506,1.2549,-.3448;-1.5976,-.2866,-1.0398;5.5593,.6588,-1.6673;6.0021,2.4177,.1003;-2.2505,-1.6455,-.7694;-2.6759,.7396,-.7699;-3.8639,.1603,-.5132;-3.7186,-1.3148,-.514;-2.3472,2.1918,-.8276;-5.1896,.8082,-.2258;-5.3811,1.0517,1.2513;-5.5977,2.2429,1.8028;3.3241,-.7546,-.8696;1.4567,.6143,1.1721;3.043,.0142,2.8964;2.2763,-1.5369,3.2453;3.9972,-1.4708,2.8358;2.2983,-2.8452,-.2829;3.4835,-3.2283,.9783;1.7581,-3.1926,1.3657;3.943,1.346,1.3433;-1.2293,-.209,-2.0666;4.9346,-.1759,-1.9833;6.5956,.3044,-1.6196;5.5266,1.4212,-2.4543;5.9724,3.2272,-.6389;7.0528,2.1181,.1931;5.6773,2.822,1.0614;-1.8246,-2.1088,.1235;-2.1461,-2.3545,-1.5912;-1.5787,2.4244,-.0844;-1.9276,2.4514,-1.8062;-3.2168,2.8204,-.6373;-5.9723,.1263,-.5775;-5.2906,1.7467,-.7775;-5.3267,.1659,1.8802;-5.7287,2.3577,2.8728;-5.6588,3.1461,1.2022; 0.5092744 0.1100734 0.1037044 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= 1.80D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.48D-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= 647 646 646 647 647 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.626023025503 -965.626023026 1 9.613684465771e+02 -5.763193384272e+03 2.078207992281e+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. PT626.600S 2024-10-10T17:50:13.000 -19.17584 -19.11712 -19.11325 -10.30937 -10.26041 -10.25080 -10.21192 -10.20774 -10.19627 -10.19307 -10.19282 -10.18640 -10.18554 -10.18503 -10.18398 -10.18356 -10.17251 -10.17186 -10.16966 -10.16950 -10.16857 -10.16425 -1.11565 -1.04651 -1.02986 -0.89369 -0.87633 -0.81707 -0.80892 -0.76982 -0.75433 -0.74296 -0.71780 -0.70206 -0.69918 -0.68806 -0.67851 -0.63559 -0.58310 -0.57244 -0.56668 -0.55977 -0.54566 -0.52517 -0.50739 -0.49388 -0.48875 -0.47874 -0.47710 -0.46497 -0.45668 -0.45547 -0.44568 -0.44136 -0.43909 -0.43631 -0.43071 -0.42757 -0.41787 -0.41028 -0.40816 -0.40191 -0.39532 -0.39263 -0.39094 -0.38846 -0.38054 -0.37692 -0.37509 -0.36930 -0.36314 -0.36194 -0.35306 -0.33839 -0.32868 -0.31930 -0.29610 -0.28898 -0.27685 -0.26680 -0.25435 -0.23528 -0.05996 -0.01874 -0.00725 -0.00684 0.00094 0.00815 0.00868 0.01327 0.01751 0.02165 0.02612 0.02982 0.03428 0.03612 0.03878 0.04051 0.04680 0.04798 0.04923 0.05114 0.05453 0.05659 0.06215 0.06509 0.06613 0.07191 0.07272 0.07530 0.07819 0.08267 0.08470 0.08767 0.09234 0.09394 0.09837 0.10201 0.10395 0.10709 0.11074 0.11411 0.11745 0.11878 0.12242 0.12521 0.12684 0.13043 0.13142 0.13528 0.13795 0.14220 0.14643 0.14875 0.15224 0.15576 0.15763 0.16184 0.16587 0.16961 0.17176 0.17392 0.17711 0.17965 0.18281 0.18676 0.18756 0.19076 0.19198 0.19384 0.19585 0.19844 0.20154 0.20213 0.20600 0.20898 0.20960 0.21320 0.21531 0.21867 0.22049 0.22315 0.22509 0.23032 0.23193 0.23269 0.23471 0.23784 0.23923 0.24204 0.24411 0.24563 0.24822 0.25640 0.25911 0.25984 0.26240 0.26610 0.26698 0.27182 0.27449 0.27524 0.28192 0.28443 0.28641 0.29034 0.29546 0.29734 0.29847 0.30470 0.31128 0.31194 0.31337 0.31933 0.32077 0.32894 0.33015 0.33280 0.34042 0.34160 0.34671 0.34950 0.35038 0.35962 0.36316 0.37044 0.37077 0.37616 0.38062 0.38705 0.39303 0.39526 0.39915 0.40565 0.41556 0.41625 0.42310 0.42679 0.43782 0.43989 0.44151 0.45713 0.45958 0.46410 0.47376 0.47715 0.48390 0.49274 0.49616 0.50517 0.51242 0.51675 0.52191 0.52494 0.53664 0.53939 0.54310 0.55120 0.55573 0.56169 0.56478 0.57621 0.57976 0.58601 0.59058 0.59573 0.60631 0.60728 0.61212 0.61598 0.62017 0.62506 0.62983 0.63658 0.63967 0.64254 0.64847 0.65359 0.65452 0.65652 0.66007 0.66448 0.66603 0.67047 0.67267 0.68107 0.68612 0.68774 0.69204 0.69286 0.69614 0.69924 0.70406 0.70653 0.70959 0.71154 0.71795 0.72195 0.72652 0.73026 0.73255 0.73455 0.74487 0.74535 0.74878 0.75675 0.75992 0.76201 0.76849 0.77309 0.78562 0.78975 0.79407 0.80097 0.80800 0.81721 0.82343 0.82690 0.83118 0.83725 0.84841 0.86165 0.87461 0.89252 0.89731 0.90026 0.90899 0.92223 0.92729 0.93589 0.94862 0.95939 0.97722 0.98521 0.99435 0.99968 1.00469 1.02214 1.02368 1.03281 1.04833 1.07111 1.07937 1.08829 1.09060 1.09749 1.10182 1.11472 1.12382 1.13853 1.14999 1.16339 1.17667 1.18301 1.20823 1.21437 1.22721 1.24061 1.25289 1.25396 1.27286 1.28514 1.30541 1.30976 1.32489 1.33200 1.34170 1.35085 1.35304 1.36859 1.37762 1.38943 1.39752 1.40763 1.41182 1.42507 1.42686 1.43761 1.44139 1.45269 1.45522 1.45652 1.46008 1.46443 1.46568 1.47074 1.48366 1.48907 1.49378 1.50420 1.51353 1.51993 1.52516 1.53711 1.54069 1.54525 1.55737 1.56555 1.57265 1.57462 1.57689 1.58334 1.59015 1.59623 1.60024 1.60916 1.61690 1.62299 1.62934 1.63736 1.63803 1.64412 1.65144 1.65226 1.66167 1.67963 1.68046 1.68262 1.68979 1.69820 1.70483 1.70886 1.71531 1.71585 1.72878 1.73777 1.74066 1.74687 1.75295 1.76494 1.76777 1.77359 1.78007 1.78884 1.79599 1.80926 1.82185 1.82567 1.83580 1.84398 1.85065 1.85720 1.87132 1.87480 1.88001 1.88390 1.89580 1.90449 1.91040 1.91401 1.94492 1.95047 1.95433 1.96591 1.96925 1.99486 1.99817 2.00982 2.01450 2.03299 2.03687 2.04245 2.05475 2.07084 2.07198 2.08280 2.09574 2.10188 2.11026 2.12283 2.13337 2.14082 2.14339 2.15549 2.16656 2.16949 2.18038 2.18637 2.19837 2.20927 2.21757 2.23790 2.25655 2.26545 2.27963 2.28744 2.29835 2.31419 2.32300 2.33779 2.34787 2.36069 2.38087 2.39110 2.40034 2.41283 2.42430 2.43349 2.43869 2.45462 2.46281 2.46946 2.47901 2.49258 2.49868 2.50474 2.50929 2.51896 2.52888 2.53561 2.53956 2.54283 2.54466 2.54705 2.55187 2.55330 2.56877 2.57179 2.57975 2.58080 2.59538 2.60355 2.61977 2.62497 2.62717 2.64507 2.65030 2.65611 2.66374 2.68296 2.68807 2.70054 2.71406 2.71975 2.72548 2.74147 2.74548 2.75524 2.76081 2.76423 2.77588 2.78072 2.79311 2.82100 2.82854 2.83681 2.84560 2.85140 2.86210 2.87113 2.87936 2.88399 2.89193 2.89740 2.90655 2.91410 2.92721 2.94374 2.94716 2.96035 2.96469 2.97713 2.99197 3.01161 3.04412 3.05949 3.06700 3.07483 3.08505 3.08872 3.09925 3.11590 3.11782 3.12878 3.15784 3.15980 3.18975 3.20375 3.21749 3.22824 3.23389 3.25833 3.27905 3.30667 3.34644 3.35450 3.37136 3.38318 3.44335 3.47602 3.53782 3.55812 3.58264 3.62872 3.64978 3.67289 3.69126 3.69356 3.73717 3.75526 3.75618 3.78891 3.79363 3.81256 3.81409 3.82286 3.82951 3.83400 3.84304 3.84349 3.85784 3.89417 3.91981 3.99224 4.04127 4.07249 4.14531 4.18894 4.21507 4.26505 4.27036 4.30161 4.31381 4.39084 4.39751 4.52626 4.56372 4.58883 5.08307 5.09497 5.11896 5.23660 5.30711 5.40441 5.66346 5.74804 5.89512 23.62761 23.68705 23.75420 23.79924 23.82258 23.86868 23.88041 23.88299 23.90488 23.92835 23.94310 23.96341 23.97136 23.98264 23.98804 24.00759 24.20870 24.24488 24.27546 49.93081 50.03035 50.03704 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 0.150171 -0.213043 -0.284805 0.200596 0.598867 -0.044823 -0.511759 -0.539627 -0.093392 -0.602031 0.086254 -0.399646 -0.734829 -0.613581 -0.046091 0.263807 0.442043 -0.238481 -0.643395 -0.231773 -0.039240 -0.426765 0.144112 0.155695 0.128078 0.150597 0.148420 0.166826 0.144330 0.139721 0.090388 0.199913 0.137329 0.148479 0.147049 0.143903 0.146043 0.134170 0.201843 0.202961 0.180188 0.160858 0.149393 0.184931 0.130496 0.139670 0.131827 0.114324 -0.00000 3.1321 3.4754 0.5740 4.7136 -143.2730 -137.4508 -132.4154 -12.1983 3.1275 -4.4992 -5.5600 0.2622 5.2977 -12.1983 3.1275 -4.4992 150.6569 13.0587 -1.0120 22.6614 75.1881 -15.8634 -9.7273 1.5255 2.1023 1.6045 -12408.1382 -1995.6631 -1180.7651 -232.9315 -40.1095 -92.7243 -6.2589 -11.0089 6.1739 -2417.3738 -2131.8913 -514.4002 -40.5698 3.8869 20.1444 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Bioallethrin CONF194 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.626023 RMSD=7.266e-09 Dipole=1.3099097,-1.3037056,-0.1535055 Quadrupole=-4.860373,1.0444183,3.8159547,8.9038984,-2.6380317,-3.047574 PG=C01 [X(C19H26O3)] 0 -0.3834589602 -0.0344341674 0.115405539 0 0.8249378122 1.3578482207 1.4199849143 0 -4.6163975457 1.8703277696 0.1032153432 0 2.7636118833 1.3638321587 -1.0673598964 0 3.3026443713 0.4541900916 0.0102973911 0 1.8550008578 0.2830764086 -0.4679779157 0 3.1776557252 1.1546391652 -2.5131685404 0 2.5379509996 2.8232453059 -0.7179317729 0 4.2890644765 -0.618575631 -0.2373185023 0 0.7584557285 0.6156021865 0.4654603358 0 5.298969517 -0.986601561 0.5646143019 0 -1.543551345 0.2082003822 0.9522735382 0 5.6193026666 -0.3533541226 1.8942012192 0 6.2277599575 -2.1088013226 0.1730152364 0 -2.2537422639 1.5275432944 0.6346364967 0 -2.5547687354 -0.8763370885 0.6525614316 0 -3.7590717988 -0.3632963604 0.3375839604 0 -3.6905052445 1.1172133497 0.3225850058 0 -2.1540684177 -2.308549668 0.7455428656 0 -5.0359006035 -1.0832799669 0.0043105782 0 -5.151190127 -1.3550578752 -1.4758019828 0 -5.2820892362 -2.562797833 -2.0181730777 0 3.3500870745 0.9309914693 0.9823000153 0 1.6451679157 -0.5594063821 -1.1156157966 0 3.270581845 0.1010895395 -2.7803105733 0 2.4402511748 1.6054526539 -3.184071586 0 4.143090301 1.6346923387 -2.7016281517 0 2.243509633 2.9574147621 0.3220808223 0 3.4601408431 3.3860922544 -0.8936777373 0 1.7571241996 3.2553191022 -1.3526667558 0 4.1709586079 -1.1620860604 -1.1712358252 0 -1.2159925904 0.162911787 1.9947376468 0 4.9393020038 0.4514272941 2.1712103248 0 6.6370229969 0.054165708 1.8849186399 0 5.592522178 -1.1064257921 2.6903759351 0 6.2083675189 -2.9093045345 0.922238327 0 7.2645881577 -1.7557941744 0.1200852939 0 5.9657268581 -2.5416600224 -0.7947641093 0 -1.8145357081 2.0011772214 -0.2463748029 0 -2.2213801862 2.2513224478 1.4494719602 0 -1.3434791395 -2.5099395892 0.0387818544 0 -1.7638849452 -2.5334624852 1.7446602972 0 -2.9810022049 -2.9841520554 0.5281056244 0 -5.867227502 -0.4389313821 0.3126230924 0 -5.1116943785 -2.0187189053 0.5650642748 0 -5.1158551914 -0.4756183739 -2.1149008421 0 -5.3611289461 -2.6978448452 -3.0909707407 0 -5.3220197116 -3.4603152764 -1.4074000445 Gaussian 16 10-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:-.3835,-.0344,.1154;.8249,1.3578,1.42;-4.6164,1.8703,.1032;2.7636,1.3638,-1.0674;3.3026,.4542,.0103;1.855,.2831,-.468;3.1777,1.1546,-2.5132;2.538,2.8232,-.7179;4.2891,-.6186,-.2373;.7585,.6156,.4655;5.299,-.9866,.5646;-1.5436,.2082,.9523;5.6193,-.3534,1.8942;6.2278,-2.1088,.173;-2.2537,1.5275,.6346;-2.5548,-.8763,.6526;-3.7591,-.3633,.3376;-3.6905,1.1172,.3226;-2.1541,-2.3085,.7455;-5.0359,-1.0833,.0043;-5.1512,-1.3551,-1.4758;-5.2821,-2.5628,-2.0182;3.3501,.931,.9823;1.6452,-.5594,-1.1156;3.2706,.1011,-2.7803;2.4403,1.6055,-3.1841;4.1431,1.6347,-2.7016;2.2435,2.9574,.3221;3.4601,3.3861,-.8937;1.7571,3.2553,-1.3527;4.171,-1.1621,-1.1712;-1.216,.1629,1.9947;4.9393,.4514,2.1712;6.637,.0542,1.8849;5.5925,-1.1064,2.6904;6.2084,-2.9093,.9222;7.2646,-1.7558,.1201;5.9657,-2.5417,-.7948;-1.8145,2.0012,-.2464;-2.2214,2.2513,1.4495;-1.3435,-2.5099,.0388;-1.7639,-2.5335,1.7447;-2.981,-2.9842,.5281;-5.8672,-.4389,.3126;-5.1117,-2.0187,.5651;-5.1159,-.4756,-2.1149;-5.3611,-2.6978,-3.091;-5.322,-3.4603,-1.4074; 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 CONF194 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(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1758.0378878800 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 -0.0469654911 0.000000 2.258451 0.000000 4.641771 5.621801 0.000000 3.641173 3.153629 7.489414 0.000000 3.719833 2.990459 8.045204 1.509752 0.000000 2.334920 2.404281 6.687647 1.533905 1.534177 0.000000 4.583103 4.587622 8.252572 1.518406 2.621856 2.586860 0.000000 4.170782 3.106846 7.264092 1.517534 2.593742 2.642226 2.533050 0.000000 4.722088 4.318921 9.252992 2.635510 1.478230 2.605925 3.091765 3.891467 0.000000 1.359800 1.210977 5.531239 2.632496 2.589618 1.477935 3.874961 3.072574 3.805561 0.000000 5.779135 5.122994 10.329058 3.823077 2.523581 3.813037 4.307857 4.876790 1.341062 4.815927 0.000000 1.450874 2.673983 3.595268 4.895514 4.943020 3.684139 5.932523 5.127056 6.009833 2.387928 6.956862 0.000000 6.268889 5.112634 10.626474 4.458087 3.093239 4.489421 5.259334 5.138945 2.526510 5.158295 1.507122 7.246313 0.000000 6.929252 6.539349 11.551368 5.059450 3.892519 5.025234 5.212366 6.223629 2.479453 6.117286 1.508421 8.146718 2.532646 0.000000 2.491452 3.181798 2.445823 5.300701 5.693445 4.432406 6.288706 5.144765 6.940782 3.151760 7.960483 1.531643 8.192015 9.239696 0.000000 2.389963 4.123462 3.477968 6.021766 6.040869 4.695308 6.856194 6.442124 6.906257 3.638454 7.855005 1.512815 8.284360 8.881539 2.422721 0.000000 3.398864 5.014686 2.403958 6.892187 7.116406 5.708287 7.651739 7.135871 8.072681 4.624138 9.082300 2.369173 9.506685 10.139560 2.435063 1.346391 0.000000 3.507958 4.653108 1.213499 6.606693 7.031448 5.663339 7.430648 6.541169 8.185352 4.479429 9.235544 2.415000 9.555369 10.430797 1.526445 2.317979 1.482173 0.000000 2.950209 4.771983 4.892716 6.399733 6.160279 4.925626 7.144240 7.105781 6.733201 4.136654 7.571529 2.597980 8.097376 8.403733 3.838990 1.490114 2.554697 3.778278 0.000000 4.770496 6.504819 2.984889 8.244345 8.479103 7.040917 8.877415 8.552532 9.339663 6.055859 10.350499 3.842273 10.846098 11.311508 3.867055 2.572755 1.503243 2.598761 3.218022 0.000000 5.196850 7.173531 3.630759 8.378740 8.772069 7.265391 8.760387 8.783819 9.549589 6.525022 10.653868 4.621080 11.329777 11.522466 4.599842 3.391240 2.491978 3.388203 3.850488 1.509267 0.000000 5.911122 8.030453 4.959439 9.003098 9.322798 7.838377 9.253737 9.584003 9.927660 7.263528 11.005180 5.520747 11.791041 11.725359 5.739266 4.173158 3.564685 4.642712 4.181780 2.517940 1.330390 0.000000 3.952584 2.598106 8.069698 2.175410 1.083688 2.181372 3.506858 2.670389 2.184103 2.661418 2.765821 4.946820 2.762326 4.263365 5.646206 6.184051 7.254721 7.073885 6.391119 8.679778 9.140022 9.783858 0.000000 2.430296 3.282973 6.826153 2.225330 2.245504 1.083163 2.690655 3.521015 2.786592 2.160256 4.044247 3.877282 4.989509 5.006131 4.756074 4.567972 5.599648 5.774849 4.577948 6.794509 6.852246 7.267398 3.086954 0.000000 4.664285 5.020269 8.581921 2.187633 2.813041 2.717328 1.090856 3.492891 2.832319 4.136488 4.060290 6.092580 5.251102 4.727648 6.649420 6.831887 7.704087 7.688771 6.903972 8.840503 8.645713 8.990291 3.853868 2.418560 0.000000 4.642103 4.885477 7.789269 2.154858 3.503301 3.077070 1.094125 2.752165 4.128894 4.138517 5.379931 5.910359 6.303344 6.277813 6.051626 6.769731 7.396596 7.079632 7.202018 8.560836 8.325430 8.852580 4.317563 3.097948 1.765101 0.000000 5.586708 5.298535 9.200614 2.155727 3.074813 3.471514 1.094546 2.814992 3.342357 4.746024 4.344603 6.908239 5.220458 5.159764 7.215373 7.900454 8.699019 8.413018 8.190626 9.948033 9.839965 10.340215 3.833455 3.683629 1.766182 1.770104 0.000000 3.986833 2.403404 6.948956 2.177282 2.735893 2.815531 3.487301 1.089185 4.157515 2.776694 4.994990 4.721986 4.982844 6.446939 4.729429 6.150638 6.859909 6.212799 6.873747 8.331747 8.747079 9.622067 2.401415 3.846169 4.340311 3.762926 3.807994 0.000000 5.243235 4.051062 8.277790 2.145892 3.072137 3.519432 2.771630 1.094586 4.141894 4.101460 4.962697 6.208339 5.139816 6.244310 6.199872 7.532483 8.227451 7.599924 8.163047 9.641804 9.847456 10.633925 3.091751 4.348602 3.792962 3.075184 2.608161 1.772576 0.000000 4.190443 3.486684 6.682782 2.161513 3.477446 3.102657 2.788822 1.095110 4.760439 3.357236 5.849318 5.048974 6.203313 7.147592 4.798086 6.299519 6.810268 6.087252 7.117341 8.173739 8.306356 9.156632 3.659522 3.823723 3.778609 2.557883 3.184174 1.769208 1.768626 0.000000 4.865158 4.925480 9.382824 2.893385 2.182278 2.818994 2.855635 4.330712 1.086993 4.181402 2.077590 6.248408 3.485492 2.633194 7.195281 6.974475 8.111719 8.320416 6.707785 9.281938 9.329119 9.593717 3.113281 2.597294 2.235042 3.834857 3.188236 4.786997 4.611749 5.037160 0.000000 2.064933 2.433847 4.249221 5.162935 4.943777 3.938326 6.372510 5.341165 5.991532 2.538122 6.768409 1.093653 6.855501 7.993047 2.188383 2.161897 3.080634 3.135283 2.923798 4.484026 5.462111 6.329778 4.739627 4.287456 6.552424 6.501470 7.276109 4.751335 6.371661 5.441280 6.387351 0.000000 5.726620 4.279478 9.879336 4.006800 2.710756 4.062828 5.053841 4.442876 2.714540 4.518408 2.185964 6.600936 1.089407 3.493949 7.433638 7.760821 8.926795 8.850664 7.743766 10.322570 10.880355 11.450473 2.041836 4.761967 5.236881 6.021302 5.077265 4.119047 4.493742 5.514143 3.790214 6.164579 0.000000 7.240593 5.974620 11.537434 5.043262 3.846077 5.334441 5.702757 5.589725 3.235642 6.073518 2.148671 8.235008 1.096318 2.788644 9.098338 9.320599 10.518902 10.498990 9.174088 11.878031 12.338652 12.812020 3.519587 5.856475 5.753216 6.761216 5.454739 5.493112 5.377259 6.674036 4.111061 7.854536 1.766928 0.000000 6.594846 5.515107 10.944245 5.312766 3.855111 5.086746 6.166107 6.032353 3.241665 5.593195 2.149277 7.461420 1.096234 2.783054 8.528055 8.401427 9.671617 9.834918 8.076951 10.962612 11.525893 11.939373 3.478090 5.510572 6.064479 7.197238 6.219991 5.774037 6.129862 7.076814 4.115336 6.960676 1.767240 1.756905 0.000000 7.236576 6.887500 11.861333 5.838197 4.537396 5.574567 6.123959 7.001731 3.205579 6.506547 2.156777 8.355357 2.797247 1.096593 9.559060 8.999902 10.304068 10.703276 8.385849 11.428496 11.713489 11.865778 4.787614 5.522469 5.603742 7.172413 6.168118 7.106242 7.105091 7.936709 3.403886 8.106164 3.803285 3.145259 2.599221 0.000000 7.839370 7.270048 12.422031 5.603649 4.537960 5.810890 5.666363 6.634077 3.205424 6.933438 2.157063 9.062733 2.796657 1.096553 10.081849 9.873031 11.113390 11.327367 9.455571 12.319404 12.524336 12.753138 4.825510 5.876750 5.273746 6.744602 5.403815 6.889584 6.476151 7.590284 3.404489 8.894718 3.806034 2.604694 3.134307 1.757737 0.000000 6.886708 6.821949 11.500146 5.057738 4.088429 4.998399 4.938510 6.366927 2.611550 6.218693 2.170411 8.185544 3.484139 1.092074 9.282310 8.801528 10.029915 10.386464 8.267887 11.126599 11.200789 11.314174 4.696684 4.764400 4.265012 5.944435 4.939641 6.733652 6.436303 7.185302 2.294809 8.165361 4.336949 3.790732 3.787530 1.772607 1.772449 0.000000 2.514474 3.187075 2.826617 4.694642 5.352063 4.057891 5.547698 4.454470 6.642072 3.007792 7.757995 2.173696 8.086275 9.041368 1.092434 3.104210 3.116563 2.150435 4.435418 4.466980 4.889690 5.999422 5.415558 4.391095 5.990792 5.185544 6.454137 4.207762 5.491740 3.943794 6.832843 2.959740 7.338989 8.930964 8.552556 9.478685 9.832579 9.026106 0.000000 3.222169 3.174779 2.773747 5.654399 5.984627 4.916044 6.786370 5.260795 7.312145 3.538825 8.235459 2.209300 8.273961 9.593122 1.090349 3.244760 3.230638 2.171268 4.614378 4.596693 5.490628 6.675946 5.744804 5.424948 7.257838 6.604368 7.623539 4.658843 6.249619 4.968751 7.705937 2.381088 7.418618 9.137200 8.594846 9.898015 10.383056 9.748743 1.761815 0.000000 2.656245 4.644302 5.468353 5.753073 5.511201 4.276449 6.354703 6.639351 5.948028 3.790672 6.835143 2.874505 7.521554 7.583046 4.181494 2.124289 3.245373 4.329586 1.094132 3.958601 4.257509 4.443704 5.895744 3.750897 6.004524 6.452895 7.402045 6.545129 7.662078 6.692390 5.804298 3.314536 7.265692 8.583197 7.557044 7.613828 8.641422 7.356650 4.544599 5.042854 0.000000 3.287125 4.685052 5.497685 6.602620 6.132194 5.091659 7.493332 7.298251 6.650807 4.232631 7.325927 2.862366 7.699785 8.155783 4.238382 2.136409 3.266536 4.365959 1.095931 3.979690 4.820151 5.151460 6.223853 4.868236 7.263751 7.687508 8.487364 6.944975 8.324206 7.449895 6.753184 2.762817 7.350117 8.791516 7.552982 8.023369 9.206375 8.136070 4.952751 4.815662 1.757076 0.000000 3.952011 5.842396 5.140139 7.379097 7.181541 5.920633 8.019227 8.107855 7.683469 5.190925 8.517598 3.526655 9.096843 9.257085 4.571176 2.154077 2.740543 4.167353 1.089742 2.847856 3.373323 3.457756 7.457703 5.475643 7.716647 8.014657 9.083920 7.914555 9.170049 8.057180 7.573522 3.894904 8.788300 10.177363 9.039170 9.198123 10.327026 9.054819 5.178221 5.369929 1.773639 1.778904 0.000000 5.502202 7.017104 2.634598 8.924444 9.218222 7.795091 9.609083 9.074738 10.172756 6.710818 11.182459 4.418383 11.595218 12.210515 4.126499 3.358462 2.109660 2.675781 4.179766 1.096059 2.133181 3.207149 9.342593 7.647906 9.662164 9.242326 10.657959 8.793140 10.153116 8.634316 10.173002 4.982541 11.001280 12.612357 11.722846 12.340760 13.199083 12.069241 4.763499 4.671412 4.982807 4.824439 3.854203 0.000000 5.147406 6.883001 3.947570 8.725074 8.787727 7.409472 9.394628 9.143728 9.538264 6.434923 10.461701 4.223831 10.940491 11.346587 4.555075 2.801885 2.149828 3.451470 2.977268 1.093268 2.146425 2.645406 8.970876 7.114033 9.270797 9.177283 10.472332 8.883691 10.237982 8.869827 9.482416 4.688280 10.473961 12.002967 10.951232 11.360657 12.387070 11.172818 5.262058 5.231572 3.836368 3.586675 2.339503 1.769261 0.000000 5.250189 7.151926 3.266950 8.158855 8.732247 7.202833 8.461600 8.450726 9.591573 6.508191 10.766126 4.757785 11.459994 11.686721 4.445706 3.791911 2.805024 3.241924 4.507101 2.206060 1.087708 2.096022 9.123781 6.834985 8.432537 7.910040 9.514501 8.478493 9.484298 7.857400 9.359843 5.701384 10.969793 12.426157 11.754061 11.974350 12.645528 11.349570 4.530410 5.340313 4.796627 5.510593 4.223248 2.541413 3.092473 0.000000 6.492442 8.663994 5.623669 9.306107 9.726981 8.236414 9.385432 9.925181 10.275842 7.815142 11.398656 6.274299 12.284887 12.054166 6.433499 5.020715 4.446537 5.384981 5.015538 3.506189 2.110905 1.084149 10.278389 7.587038 9.079481 8.910026 10.452399 10.072805 10.938793 9.440942 9.844015 7.157549 11.987800 13.277375 12.487556 12.247604 13.061664 11.558314 6.538414 7.414034 5.096290 6.029139 4.341047 4.116221 3.726932 2.439500 0.000000 6.200402 8.306256 5.585304 9.421543 9.576954 8.148934 9.734732 10.086508 10.090467 7.555984 11.082126 5.770866 11.843408 11.735489 6.201852 4.310228 3.883208 5.158338 3.999705 2.779404 2.113284 1.086359 10.009979 7.552623 9.402196 9.437765 10.826931 10.070531 11.147356 9.757921 9.770070 6.446842 11.550018 12.892232 11.893687 11.776275 12.793018 11.341626 6.593810 7.099189 4.338599 4.843022 3.074618 3.519161 2.452153 3.074325 1.848594 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:-.4881,.0033,-.151;.8454,-1.3051,-1.4202;-4.6123,-2.1179,-.3439;2.6754,-1.2476,1.1475;3.2109,-.2954,.1055;1.7374,-.2065,.5235;3.0167,-1.0387,2.6122;2.5413,-2.7114,.7704;4.1285,.8232,.4085;.7,-.5815,-.4601;5.1506,1.2549,-.3448;-1.5976,-.2866,-1.0398;5.5593,.6588,-1.6673;6.0021,2.4177,.1003;-2.2505,-1.6455,-.7694;-2.6759,.7396,-.7699;-3.8639,.1603,-.5132;-3.7186,-1.3148,-.514;-2.3472,2.1918,-.8276;-5.1896,.8082,-.2258;-5.3811,1.0517,1.2513;-5.5977,2.2429,1.8028;3.3241,-.7546,-.8696;1.4567,.6143,1.1721;3.043,.0142,2.8964;2.2763,-1.5369,3.2453;3.9972,-1.4708,2.8358;2.2983,-2.8452,-.2829;3.4835,-3.2283,.9783;1.7581,-3.1926,1.3657;3.943,1.346,1.3433;-1.2293,-.209,-2.0666;4.9346,-.1759,-1.9833;6.5956,.3044,-1.6196;5.5266,1.4212,-2.4543;5.9724,3.2272,-.6389;7.0528,2.1181,.1931;5.6773,2.822,1.0614;-1.8246,-2.1088,.1235;-2.1461,-2.3545,-1.5912;-1.5787,2.4244,-.0844;-1.9276,2.4514,-1.8062;-3.2168,2.8204,-.6373;-5.9723,.1263,-.5775;-5.2906,1.7467,-.7775;-5.3267,.1659,1.8802;-5.7287,2.3577,2.8728;-5.6588,3.1461,1.2022; 0.5092744 0.1100734 0.1037044 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= 1.80D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.48D-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= 647 646 646 647 647 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.626023025503 -965.626023026 1 9.613684465771e+02 -5.763193384272e+03 2.078207992281e+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 3.8302 323.70 0.0004 0.000 80 83 -0.13089 81 83 0.68279 -965.485266095 2 Singlet-A 4.3853 282.72 0.0171 0.000 82 83 0.70656 3 Singlet-A 4.9456 250.69 0.0160 0.000 79 83 -0.36736 80 83 0.58292 81 83 0.13934 4 Singlet-A 5.2445 236.41 0.1947 0.000 82 84 0.67184 82 86 -0.10744 82 88 -0.13330 5 Singlet-A 5.4432 227.78 0.1382 0.000 77 83 0.18474 78 83 0.28298 79 83 0.51707 80 83 0.29557 6 Singlet-A 5.5228 224.49 0.0211 0.000 82 84 0.10041 82 85 -0.27490 82 86 0.52925 82 87 -0.33519 7 Singlet-A 5.6861 218.05 0.0457 0.000 77 84 0.32426 78 84 0.37330 78 88 -0.10004 79 83 -0.10016 79 84 0.25475 80 84 0.30823 81 84 -0.14722 8 Singlet-A 5.7165 216.89 0.0931 0.000 76 83 -0.10842 78 83 0.62448 79 83 -0.21098 80 83 -0.14029 9 Singlet-A 5.8815 210.80 0.0442 0.000 77 83 0.26644 81 84 0.21117 82 86 0.27591 82 87 0.46018 82 89 -0.23514 10 Singlet-A 5.8830 210.75 0.0366 0.000 77 83 0.24925 81 84 0.46891 82 85 -0.26379 82 86 -0.25950 82 87 -0.20239 PT36104.100S 2024-10-10T20:52:29.000 -19.17584 -19.11712 -19.11325 -10.30937 -10.26041 -10.25080 -10.21192 -10.20774 -10.19627 -10.19307 -10.19282 -10.18640 -10.18554 -10.18503 -10.18398 -10.18356 -10.17251 -10.17186 -10.16966 -10.16950 -10.16857 -10.16425 -1.11565 -1.04651 -1.02986 -0.89369 -0.87633 -0.81707 -0.80892 -0.76982 -0.75433 -0.74296 -0.71780 -0.70206 -0.69918 -0.68806 -0.67851 -0.63559 -0.58310 -0.57244 -0.56668 -0.55977 -0.54566 -0.52517 -0.50739 -0.49388 -0.48875 -0.47874 -0.47710 -0.46497 -0.45668 -0.45547 -0.44568 -0.44136 -0.43909 -0.43631 -0.43071 -0.42757 -0.41787 -0.41028 -0.40816 -0.40191 -0.39532 -0.39263 -0.39094 -0.38846 -0.38054 -0.37692 -0.37509 -0.36930 -0.36314 -0.36194 -0.35306 -0.33839 -0.32868 -0.31930 -0.29610 -0.28898 -0.27685 -0.26680 -0.25435 -0.23528 -0.05996 -0.01874 -0.00725 -0.00684 0.00094 0.00815 0.00868 0.01327 0.01751 0.02165 0.02612 0.02982 0.03428 0.03612 0.03878 0.04051 0.04680 0.04798 0.04923 0.05114 0.05453 0.05659 0.06215 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0.51242 0.51675 0.52191 0.52494 0.53664 0.53939 0.54310 0.55120 0.55573 0.56169 0.56478 0.57621 0.57976 0.58601 0.59058 0.59573 0.60631 0.60728 0.61212 0.61598 0.62017 0.62506 0.62983 0.63658 0.63967 0.64254 0.64847 0.65359 0.65452 0.65652 0.66007 0.66448 0.66603 0.67047 0.67267 0.68107 0.68612 0.68774 0.69204 0.69286 0.69614 0.69924 0.70406 0.70653 0.70959 0.71154 0.71795 0.72195 0.72652 0.73026 0.73255 0.73455 0.74487 0.74535 0.74878 0.75675 0.75992 0.76201 0.76849 0.77309 0.78562 0.78975 0.79407 0.80097 0.80800 0.81721 0.82343 0.82690 0.83118 0.83725 0.84841 0.86165 0.87461 0.89252 0.89731 0.90026 0.90899 0.92223 0.92729 0.93589 0.94862 0.95939 0.97722 0.98521 0.99435 0.99968 1.00469 1.02214 1.02368 1.03281 1.04833 1.07111 1.07937 1.08829 1.09060 1.09749 1.10182 1.11472 1.12382 1.13853 1.14999 1.16339 1.17667 1.18301 1.20823 1.21437 1.22721 1.24061 1.25289 1.25396 1.27286 1.28514 1.30541 1.30976 1.32489 1.33200 1.34170 1.35085 1.35304 1.36859 1.37762 1.38943 1.39752 1.40763 1.41182 1.42507 1.42686 1.43761 1.44139 1.45269 1.45522 1.45652 1.46008 1.46443 1.46568 1.47074 1.48366 1.48907 1.49378 1.50420 1.51353 1.51993 1.52516 1.53711 1.54069 1.54525 1.55737 1.56555 1.57265 1.57462 1.57689 1.58334 1.59015 1.59623 1.60024 1.60916 1.61690 1.62299 1.62934 1.63736 1.63803 1.64412 1.65144 1.65226 1.66167 1.67963 1.68046 1.68262 1.68979 1.69820 1.70483 1.70886 1.71531 1.71585 1.72878 1.73777 1.74066 1.74687 1.75295 1.76494 1.76777 1.77359 1.78007 1.78884 1.79599 1.80926 1.82185 1.82567 1.83580 1.84398 1.85065 1.85720 1.87132 1.87480 1.88001 1.88390 1.89580 1.90449 1.91040 1.91401 1.94492 1.95047 1.95433 1.96591 1.96925 1.99486 1.99817 2.00982 2.01450 2.03299 2.03687 2.04245 2.05475 2.07084 2.07198 2.08280 2.09574 2.10188 2.11026 2.12283 2.13337 2.14082 2.14339 2.15549 2.16656 2.16949 2.18038 2.18637 2.19837 2.20927 2.21757 2.23790 2.25655 2.26545 2.27963 2.28744 2.29835 2.31419 2.32300 2.33779 2.34787 2.36069 2.38087 2.39110 2.40034 2.41283 2.42430 2.43349 2.43869 2.45462 2.46281 2.46946 2.47901 2.49258 2.49868 2.50474 2.50929 2.51896 2.52888 2.53561 2.53956 2.54283 2.54466 2.54705 2.55187 2.55330 2.56877 2.57179 2.57975 2.58080 2.59538 2.60355 2.61977 2.62497 2.62717 2.64507 2.65030 2.65611 2.66374 2.68296 2.68807 2.70054 2.71406 2.71975 2.72548 2.74147 2.74548 2.75524 2.76081 2.76423 2.77588 2.78072 2.79311 2.82100 2.82854 2.83681 2.84560 2.85140 2.86210 2.87113 2.87936 2.88399 2.89193 2.89740 2.90655 2.91410 2.92721 2.94374 2.94716 2.96035 2.96469 2.97713 2.99197 3.01161 3.04412 3.05949 3.06700 3.07483 3.08505 3.08872 3.09925 3.11590 3.11782 3.12878 3.15784 3.15980 3.18975 3.20375 3.21749 3.22824 3.23389 3.25833 3.27905 3.30667 3.34644 3.35450 3.37136 3.38318 3.44335 3.47602 3.53782 3.55812 3.58264 3.62872 3.64978 3.67289 3.69126 3.69356 3.73717 3.75526 3.75618 3.78891 3.79363 3.81256 3.81409 3.82286 3.82951 3.83400 3.84304 3.84349 3.85784 3.89417 3.91981 3.99224 4.04127 4.07249 4.14531 4.18894 4.21507 4.26505 4.27036 4.30161 4.31381 4.39084 4.39751 4.52626 4.56372 4.58883 5.08307 5.09497 5.11896 5.23660 5.30711 5.40441 5.66346 5.74804 5.89512 23.62761 23.68705 23.75420 23.79924 23.82258 23.86868 23.88041 23.88299 23.90488 23.92835 23.94310 23.96341 23.97136 23.98264 23.98804 24.00759 24.20870 24.24488 24.27546 49.93081 50.03035 50.03704 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 0.150171 -0.213043 -0.284805 0.200596 0.598867 -0.044823 -0.511759 -0.539627 -0.093392 -0.602031 0.086254 -0.399646 -0.734829 -0.613581 -0.046091 0.263807 0.442043 -0.238481 -0.643395 -0.231773 -0.039240 -0.426765 0.144112 0.155695 0.128078 0.150597 0.148420 0.166826 0.144330 0.139721 0.090388 0.199913 0.137329 0.148479 0.147049 0.143903 0.146043 0.134170 0.201843 0.202961 0.180188 0.160858 0.149393 0.184931 0.130496 0.139670 0.131827 0.114324 -0.00000 3.1321 3.4754 0.5740 4.7136 -143.2730 -137.4508 -132.4154 -12.1983 3.1275 -4.4992 -5.5600 0.2622 5.2977 -12.1983 3.1275 -4.4992 150.6569 13.0587 -1.0120 22.6614 75.1881 -15.8634 -9.7273 1.5255 2.1023 1.6045 -12408.1382 -1995.6631 -1180.7651 -232.9315 -40.1095 -92.7243 -6.2589 -11.0089 6.1739 -2417.3738 -2131.8913 -514.4002 -40.5698 3.8869 20.1444 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Bioallethrin CONF194 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.626023 RMSD=6.906e-09 PG=C01 [X(C19H26O3)] 0 -0.3834589602 -0.0344341674 0.115405539 0 0.8249378122 1.3578482207 1.4199849143 0 -4.6163975457 1.8703277696 0.1032153432 0 2.7636118833 1.3638321587 -1.0673598964 0 3.3026443713 0.4541900916 0.0102973911 0 1.8550008578 0.2830764086 -0.4679779157 0 3.1776557252 1.1546391652 -2.5131685404 0 2.5379509996 2.8232453059 -0.7179317729 0 4.2890644765 -0.618575631 -0.2373185023 0 0.7584557285 0.6156021865 0.4654603358 0 5.298969517 -0.986601561 0.5646143019 0 -1.543551345 0.2082003822 0.9522735382 0 5.6193026666 -0.3533541226 1.8942012192 0 6.2277599575 -2.1088013226 0.1730152364 0 -2.2537422639 1.5275432944 0.6346364967 0 -2.5547687354 -0.8763370885 0.6525614316 0 -3.7590717988 -0.3632963604 0.3375839604 0 -3.6905052445 1.1172133497 0.3225850058 0 -2.1540684177 -2.308549668 0.7455428656 0 -5.0359006035 -1.0832799669 0.0043105782 0 -5.151190127 -1.3550578752 -1.4758019828 0 -5.2820892362 -2.562797833 -2.0181730777 0 3.3500870745 0.9309914693 0.9823000153 0 1.6451679157 -0.5594063821 -1.1156157966 0 3.270581845 0.1010895395 -2.7803105733 0 2.4402511748 1.6054526539 -3.184071586 0 4.143090301 1.6346923387 -2.7016281517 0 2.243509633 2.9574147621 0.3220808223 0 3.4601408431 3.3860922544 -0.8936777373 0 1.7571241996 3.2553191022 -1.3526667558 0 4.1709586079 -1.1620860604 -1.1712358252 0 -1.2159925904 0.162911787 1.9947376468 0 4.9393020038 0.4514272941 2.1712103248 0 6.6370229969 0.054165708 1.8849186399 0 5.592522178 -1.1064257921 2.6903759351 0 6.2083675189 -2.9093045345 0.922238327 0 7.2645881577 -1.7557941744 0.1200852939 0 5.9657268581 -2.5416600224 -0.7947641093 0 -1.8145357081 2.0011772214 -0.2463748029 0 -2.2213801862 2.2513224478 1.4494719602 0 -1.3434791395 -2.5099395892 0.0387818544 0 -1.7638849452 -2.5334624852 1.7446602972 0 -2.9810022049 -2.9841520554 0.5281056244 0 -5.867227502 -0.4389313821 0.3126230924 0 -5.1116943785 -2.0187189053 0.5650642748 0 -5.1158551914 -0.4756183739 -2.1149008421 0 -5.3611289461 -2.6978448452 -3.0909707407 0 -5.3220197116 -3.4603152764 -1.4074000445 Gaussian 16 10-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:-.3835,-.0344,.1154;.8249,1.3578,1.42;-4.6164,1.8703,.1032;2.7636,1.3638,-1.0674;3.3026,.4542,.0103;1.855,.2831,-.468;3.1777,1.1546,-2.5132;2.538,2.8232,-.7179;4.2891,-.6186,-.2373;.7585,.6156,.4655;5.299,-.9866,.5646;-1.5436,.2082,.9523;5.6193,-.3534,1.8942;6.2278,-2.1088,.173;-2.2537,1.5275,.6346;-2.5548,-.8763,.6526;-3.7591,-.3633,.3376;-3.6905,1.1172,.3226;-2.1541,-2.3085,.7455;-5.0359,-1.0833,.0043;-5.1512,-1.3551,-1.4758;-5.2821,-2.5628,-2.0182;3.3501,.931,.9823;1.6452,-.5594,-1.1156;3.2706,.1011,-2.7803;2.4403,1.6055,-3.1841;4.1431,1.6347,-2.7016;2.2435,2.9574,.3221;3.4601,3.3861,-.8937;1.7571,3.2553,-1.3527;4.171,-1.1621,-1.1712;-1.216,.1629,1.9947;4.9393,.4514,2.1712;6.637,.0542,1.8849;5.5925,-1.1064,2.6904;6.2084,-2.9093,.9222;7.2646,-1.7558,.1201;5.9657,-2.5417,-.7948;-1.8145,2.0012,-.2464;-2.2214,2.2513,1.4495;-1.3435,-2.5099,.0388;-1.7639,-2.5335,1.7447;-2.981,-2.9842,.5281;-5.8672,-.4389,.3126;-5.1117,-2.0187,.5651;-5.1159,-.4756,-2.1149;-5.3611,-2.6978,-3.091;-5.322,-3.4603,-1.4074; 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 CONF194 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 1758.0378878800 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 -0.0469654911 0.000000 2.258451 0.000000 4.641771 5.621801 0.000000 3.641173 3.153629 7.489414 0.000000 3.719833 2.990459 8.045204 1.509752 0.000000 2.334920 2.404281 6.687647 1.533905 1.534177 0.000000 4.583103 4.587622 8.252572 1.518406 2.621856 2.586860 0.000000 4.170782 3.106846 7.264092 1.517534 2.593742 2.642226 2.533050 0.000000 4.722088 4.318921 9.252992 2.635510 1.478230 2.605925 3.091765 3.891467 0.000000 1.359800 1.210977 5.531239 2.632496 2.589618 1.477935 3.874961 3.072574 3.805561 0.000000 5.779135 5.122994 10.329058 3.823077 2.523581 3.813037 4.307857 4.876790 1.341062 4.815927 0.000000 1.450874 2.673983 3.595268 4.895514 4.943020 3.684139 5.932523 5.127056 6.009833 2.387928 6.956862 0.000000 6.268889 5.112634 10.626474 4.458087 3.093239 4.489421 5.259334 5.138945 2.526510 5.158295 1.507122 7.246313 0.000000 6.929252 6.539349 11.551368 5.059450 3.892519 5.025234 5.212366 6.223629 2.479453 6.117286 1.508421 8.146718 2.532646 0.000000 2.491452 3.181798 2.445823 5.300701 5.693445 4.432406 6.288706 5.144765 6.940782 3.151760 7.960483 1.531643 8.192015 9.239696 0.000000 2.389963 4.123462 3.477968 6.021766 6.040869 4.695308 6.856194 6.442124 6.906257 3.638454 7.855005 1.512815 8.284360 8.881539 2.422721 0.000000 3.398864 5.014686 2.403958 6.892187 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8.306256 5.585304 9.421543 9.576954 8.148934 9.734732 10.086508 10.090467 7.555984 11.082126 5.770866 11.843408 11.735489 6.201852 4.310228 3.883208 5.158338 3.999705 2.779404 2.113284 1.086359 10.009979 7.552623 9.402196 9.437765 10.826931 10.070531 11.147356 9.757921 9.770070 6.446842 11.550018 12.892232 11.893687 11.776275 12.793018 11.341626 6.593810 7.099189 4.338599 4.843022 3.074618 3.519161 2.452153 3.074325 1.848594 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:-.4881,.0033,-.151;.8454,-1.3051,-1.4202;-4.6123,-2.1179,-.3439;2.6754,-1.2476,1.1475;3.2109,-.2954,.1055;1.7374,-.2065,.5235;3.0167,-1.0387,2.6122;2.5413,-2.7114,.7704;4.1285,.8232,.4085;.7,-.5815,-.4601;5.1506,1.2549,-.3448;-1.5976,-.2866,-1.0398;5.5593,.6588,-1.6673;6.0021,2.4177,.1003;-2.2505,-1.6455,-.7694;-2.6759,.7396,-.7699;-3.8639,.1603,-.5132;-3.7186,-1.3148,-.514;-2.3472,2.1918,-.8276;-5.1896,.8082,-.2258;-5.3811,1.0517,1.2513;-5.5977,2.2429,1.8028;3.3241,-.7546,-.8696;1.4567,.6143,1.1721;3.043,.0142,2.8964;2.2763,-1.5369,3.2453;3.9972,-1.4708,2.8358;2.2983,-2.8452,-.2829;3.4835,-3.2283,.9783;1.7581,-3.1926,1.3657;3.943,1.346,1.3433;-1.2293,-.209,-2.0666;4.9346,-.1759,-1.9833;6.5956,.3044,-1.6196;5.5266,1.4212,-2.4543;5.9724,3.2272,-.6389;7.0528,2.1181,.1931;5.6773,2.822,1.0614;-1.8246,-2.1088,.1235;-2.1461,-2.3545,-1.5912;-1.5787,2.4244,-.0844;-1.9276,2.4514,-1.8062;-3.2168,2.8204,-.6373;-5.9723,.1263,-.5775;-5.2906,1.7467,-.7775;-5.3267,.1659,1.8802;-5.7287,2.3577,2.8728;-5.6588,3.1461,1.2022; 0.5092744 0.1100734 0.1037044 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= 1.06D-06 NBF= 1092 NBsUse= 1091 1.00D-06 EigRej= 3.60D-07 NBFU= 1091 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= 1166 1166 1166 1166 1166 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.632704242860 -965.689993214779 -0.057288971919 -965.690004544140 -0.000011329361 -965.690207159926 -0.000202615786 -965.690246149538 -0.000038989612 -965.690251120271 -0.000004970733 -965.690251505744 -0.000000385473 -965.690251565279 -0.000000059535 -965.690251569373 -0.000000004095 -965.690251570014 -0.000000000641 -965.690251569872 0.000000000142 -965.690251570036 -0.000000000164 -965.690251570 12 9.611146724266e+02 -5.763255087121e+03 2.078459240736e+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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2.46591 2.48710 2.50196 2.50770 2.51467 2.52959 2.54484 2.58322 2.59451 2.60518 2.60743 2.63675 2.64857 2.66402 2.67761 2.68280 2.69379 2.71037 2.73791 2.76165 2.76523 2.77602 2.78902 2.79437 2.80357 2.80639 2.81514 2.82372 2.82787 2.83514 2.83934 2.84897 2.85748 2.86174 2.86931 2.87741 2.88000 2.88746 2.90099 2.90559 2.90841 2.92045 2.92630 2.93976 2.94322 2.94930 2.95190 2.95691 2.95795 2.96368 2.96996 2.97633 2.98058 2.98965 2.99271 3.00010 3.00432 3.00959 3.01461 3.01879 3.02447 3.02740 3.03604 3.05024 3.05568 3.06010 3.06413 3.06888 3.07810 3.08197 3.09017 3.09743 3.11339 3.11775 3.12855 3.13275 3.14110 3.14418 3.15036 3.15872 3.16684 3.17621 3.18193 3.18681 3.19385 3.19969 3.21039 3.21785 3.22587 3.22958 3.23627 3.23807 3.24207 3.24848 3.25387 3.25847 3.26109 3.26515 3.26897 3.27397 3.28500 3.28810 3.29365 3.30399 3.30956 3.31200 3.32903 3.33079 3.33257 3.33456 3.34391 3.35572 3.35951 3.36423 3.36919 3.37496 3.38066 3.39061 3.39545 3.40539 3.41635 3.41834 3.42957 3.44376 3.45995 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4.56994 4.57773 4.58087 4.59300 4.59403 4.61424 4.63038 4.63917 4.64166 4.64923 4.65487 4.67007 4.67173 4.69583 4.70186 4.70597 4.71631 4.74269 4.74673 4.75746 4.77391 4.77695 4.79037 4.79467 4.79969 4.81433 4.83309 4.84251 4.85742 4.87878 4.90650 4.90762 4.94064 4.95577 4.97267 4.98488 5.00602 5.08841 5.10941 5.11743 5.12012 5.13016 5.18534 5.22424 5.24578 5.28619 5.30802 5.32882 5.37835 5.39183 5.40686 5.42180 5.44198 5.47083 5.48703 5.52509 5.52742 5.54135 5.55600 5.56569 5.57474 5.58286 5.60308 5.61917 5.63005 5.67776 5.68198 5.69048 5.70103 5.71661 5.73397 5.74565 5.75283 5.76241 5.76562 5.77157 5.78532 5.78726 5.80894 5.81086 5.81324 5.82705 5.83567 5.85234 5.85275 5.87425 5.87733 5.90456 5.92689 6.00193 6.03043 6.11873 6.12086 6.14544 6.17469 6.33845 6.36649 6.45172 6.58679 6.64647 6.68476 6.95228 7.07611 7.08656 7.11423 7.12989 7.15295 7.17861 7.18413 7.19712 7.21858 7.22492 7.22983 7.24783 7.26547 7.27945 7.28746 7.29125 7.29654 7.30671 7.32923 7.33757 7.35490 7.36296 7.38056 7.40212 7.41257 7.42368 7.43249 7.44312 7.44878 7.45889 7.46293 7.49125 7.49276 7.52195 7.56168 7.56766 7.57278 7.58540 7.61913 7.62992 7.64083 7.65492 7.66518 7.70091 7.70499 7.71246 7.73042 7.75053 7.77505 7.78624 7.80085 7.81263 7.82409 7.83537 7.85080 7.87351 7.88257 7.91247 7.93789 7.96589 7.98569 8.01555 8.02538 8.04449 8.04990 8.05310 8.07488 8.07873 8.09248 8.10097 8.11974 8.12298 8.13046 8.15184 8.15850 8.17805 8.22684 8.25746 8.27412 8.30906 8.32375 8.39411 8.41138 8.44647 8.45271 8.48323 8.59961 8.61633 8.62381 8.64400 8.69505 8.73452 8.75326 8.84662 9.03066 9.30475 14.41478 14.44412 14.46159 14.46753 14.47231 14.49877 14.60147 14.69156 14.70594 14.81675 14.83529 14.98125 15.05326 15.08998 15.24084 24.11680 24.23572 24.25126 24.32680 24.43000 24.43431 24.43934 24.50626 24.51983 24.55334 24.58344 24.63756 24.66268 24.75832 25.11645 25.16394 25.69017 25.73204 25.76701 50.26042 50.44835 50.51599 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 -0.475738 -0.710228 -0.786997 0.262712 0.260790 -0.097329 -0.445014 -0.535144 -0.576115 0.224844 0.426278 0.396760 -0.517952 -0.552361 -0.023043 0.280927 0.233471 0.020659 -0.529615 -0.198317 0.032096 -0.543099 0.134876 0.118442 0.145582 0.143064 0.143446 0.175532 0.137298 0.143368 0.125355 0.149331 0.155110 0.154482 0.153134 0.156021 0.157423 0.126680 0.191572 0.162348 0.173394 0.163028 0.140430 0.155559 0.124519 0.135260 0.152594 0.134569 -0.00000 3.0713 3.4636 0.5758 4.6649 -142.8720 -137.3305 -132.2843 -12.1464 3.0913 -4.4919 -5.3764 0.1651 5.2113 -12.1464 3.0913 -4.4919 146.7201 12.3609 -1.8397 22.1743 73.5424 -16.0792 -9.8302 1.2696 1.7936 1.5299 -12375.6176 -1995.0843 -1181.0736 -231.9904 -37.5173 -89.2289 -6.2386 -9.2385 5.9252 -2415.4552 -2131.9078 -514.3165 -41.1754 3.3651 20.2260 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 APULGAR 2024-10-10T00:00:00.000 0 Single Point Bioallethrin CONF194 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6902516 RMSD=2.414e-09 Dipole=1.2858322,-1.3003308,-0.155303 Quadrupole=-4.7230906,0.9689037,3.7541869,8.8765514,-2.6024702,-3.0418103 PG=C01 [X(C19H26O3)] 0 -0.3834589602 -0.0344341674 0.115405539 0 0.8249378122 1.3578482207 1.4199849143 0 -4.6163975457 1.8703277696 0.1032153432 0 2.7636118833 1.3638321587 -1.0673598964 0 3.3026443713 0.4541900916 0.0102973911 0 1.8550008578 0.2830764086 -0.4679779157 0 3.1776557252 1.1546391652 -2.5131685404 0 2.5379509996 2.8232453059 -0.7179317729 0 4.2890644765 -0.618575631 -0.2373185023 0 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0 6.6370229969 0.054165708 1.8849186399 0 5.592522178 -1.1064257921 2.6903759351 0 6.2083675189 -2.9093045345 0.922238327 0 7.2645881577 -1.7557941744 0.1200852939 0 5.9657268581 -2.5416600224 -0.7947641093 0 -1.8145357081 2.0011772214 -0.2463748029 0 -2.2213801862 2.2513224478 1.4494719602 0 -1.3434791395 -2.5099395892 0.0387818544 0 -1.7638849452 -2.5334624852 1.7446602972 0 -2.9810022049 -2.9841520554 0.5281056244 0 -5.867227502 -0.4389313821 0.3126230924 0 -5.1116943785 -2.0187189053 0.5650642748 0 -5.1158551914 -0.4756183739 -2.1149008421 0 -5.3611289461 -2.6978448452 -3.0909707407 0 -5.3220197116 -3.4603152764 -1.4074000445