Gaussian 16 GINC-FUENTE APULGAR Optimization Fenpropathrin CONF10 gas EM64L-G16RevC.01 22-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 93 93 710 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C22H23NO3)] C1[X(C22H23NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 326.24029999999976 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0067,1.9927,.6395;.8888,2.0608,-1.4178;-2.254,-2.2555,-.9175;-2.1366,4.1949,1.8579;2.9341,.0672,.0376;3.6246,1.388,-.1021;2.2154,1.3505,.4639;2.4658,-.6895,-1.1854;3.3132,-.8839,1.1511;4.7055,1.7813,.8835;3.9155,1.9636,-1.4708;1.0237,1.8397,-.2462;-1.2358,2.4413,.1416;-2.2184,1.304,-.0725;-1.7362,3.4163,1.1147;-1.7521,.0243,-.3338;-3.5836,1.5626,-.0874;-2.6574,-.9946,-.6019;-4.4743,.5383,-.3651;-4.0213,-.7451,-.6181;-1.1704,-2.8167,-.3084;-.3295,-3.5866,-1.0995;-.9351,-2.6909,1.0558;.7468,-4.2406,-.5199;.1502,-3.3438,1.6198;.9948,-4.1202,.8392;2.1436,1.4824,1.5382;3.2898,-1.2822,-1.5878;1.6719,-1.3886,-.9138;2.0901,-.0618,-1.9881;3.5606,-.3847,2.0858;2.489,-1.5694,1.3542;4.1762,-1.4862,.8592;4.4904,1.4859,1.9085;5.6621,1.3358,.6035;4.8345,2.8649,.8829;3.1915,1.7046,-2.2351;3.9577,3.053,-1.4222;4.895,1.613,-1.8038;-1.094,2.9637,-.8119;-.6944,-.1996,-.3345;-3.9592,2.5556,.1239;-5.5368,.7409,-.3723;-4.7118,-1.5506,-.8296;-.5283,-3.6743,-2.1594;-1.595,-2.0978,1.6759;1.398,-4.8427,-1.1394;.3285,-3.2504,2.6831;1.8365,-4.6297,1.2882; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6507868/Gau-925557.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6507868/" 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 Fenpropathrin CONF10 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 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R50 R51 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3572 1.4118 1.1999 1.3609 1.3639 1.1485 1.497 1.5314 1.5125 1.5127 1.5191 1.5148 1.513 1.471 1.0847 1.092 1.0921 1.0859 1.0881 1.0911 1.0921 1.0881 1.0918 1.0912 1.0841 1.0913 1.0924 1.5182 1.4656 1.0964 1.3868 1.3896 1.3891 1.0811 1.3855 1.0825 1.3866 1.3844 1.0816 1.0818 1.3877 1.39 1.3864 1.082 1.3865 1.0824 1.3867 1.0818 1.3877 1.0821 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 117.7172 120.8734 120.5792 120.5204 119.9358 116.0779 110.9971 119.8351 120.58 115.2067 121.656 110.6535 121.633 114.1246 124.291 115.3037 112.5856 109.6257 110.1314 114.5578 107.021 107.6039 107.6018 113.6298 110.0409 110.3671 107.4651 107.6345 107.4693 113.6605 110.6297 109.9834 107.7008 107.0727 107.5479 114.7405 110.2962 109.0303 107.1967 107.8964 107.4115 122.1561 109.2338 128.5906 112.4128 106.1218 110.1393 111.7817 108.5443 107.734 120.0167 119.8632 120.0034 119.6077 121.3429 119.0493 119.7477 120.6318 119.6187 122.082 117.1004 120.7521 120.7714 119.6325 119.5917 119.1146 119.7444 121.1408 117.0754 122.3805 120.4704 119.5945 119.4767 120.9268 119.2841 120.5699 120.1437 120.5055 119.3725 120.1207 120.7348 119.2184 120.0439 119.408 120.345 120.2466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 4 4 15 15 13 13 42 42 -1 -2 179.5044 estimate D2E/DX2|estimate D2E/DX2 178.7995 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 -0.6804 -179.2035 99.2205 -138.2974 -21.9562 37.7844 -145.1402 -140.8053 42.3055 -146.6594 -2.446 -0.4064 143.807 3.3158 143.6802 -134.6022 5.7622 84.7325 -157.7698 -36.3293 155.7186 -86.7838 34.6567 -64.4307 53.067 174.5075 36.6654 157.2161 -84.3416 -32.6195 87.9312 -153.6265 -174.1508 -53.6001 64.8423 139.2089 -7.5736 0.7749 -146.0076 -38.8976 82.4108 -158.9235 30.7762 152.0845 -89.2497 173.6511 -65.0405 53.6252 31.6096 152.7746 -89.512 -41.1238 80.0412 -162.2454 178.7826 -60.0524 57.661 124.469 -53.9312 -164.0019 17.5979 -16.4406 165.1592 -26.9659 156.9621 -146.193 37.735 95.1197 -80.9523 -176.432 3.5113 -0.3655 179.5778 176.0144 -4.4791 -0.0582 179.4483 177.3078 0.3374 -2.6368 -179.6072 0.5212 179.7614 -178.9904 0.2498 -176.9998 2.8318 0.1168 179.9484 -0.5483 179.6226 -179.7888 0.3821 -176.5239 2.9739 0.428 179.9258 176.7741 -2.6727 -0.012 -179.4588 -0.6155 179.7866 179.8941 0.2962 -0.2231 -179.6 179.2261 -0.1508 0.3835 -179.8581 179.9784 -0.2632 0.0392 -179.7195 179.4109 -0.3478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 736 A 710 A 1120 736 2326.0839900803 49 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= 710 RedAO= T EigKep= 1.01D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 6.47D-07 NBFU= 708 Berny optimization. local minimum Step number 35 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00130 0.00168 0.00374 0.00588 0.00603 0.00943 0.01354 0.01699 0.02007 0.02095 0.02126 0.02166 0.02213 0.02224 0.02245 0.02250 0.02253 0.02257 0.02259 0.02267 0.02270 0.02281 0.02286 0.02303 0.02306 0.02342 0.02400 0.02588 0.02737 0.03917 0.04246 0.04966 0.05422 0.05438 0.05449 0.05471 0.05820 0.05827 0.05877 0.05932 0.05995 0.06635 0.07582 0.07910 0.08410 0.09119 0.09601 0.09867 0.13087 0.13810 0.14994 0.15778 0.15832 0.15963 0.15974 0.15984 0.15995 0.15999 0.16000 0.16001 0.16002 0.16009 0.16012 0.16018 0.16022 0.16051 0.16060 0.16089 0.16125 0.16171 0.16311 0.17667 0.18632 0.19367 0.21045 0.21890 0.21984 0.22025 0.22918 0.23105 0.23402 0.23542 0.23990 0.24555 0.24814 0.25417 0.25974 0.26396 0.29804 0.30378 0.30917 0.31103 0.31275 0.31490 0.33001 0.33836 0.34485 0.34526 0.34589 0.34606 0.34625 0.34656 0.34767 0.34791 0.34932 0.35040 0.35273 0.35403 0.35475 0.35642 0.35692 0.35749 0.35766 0.35778 0.35793 0.35804 0.35830 0.35885 0.36113 0.37330 0.38614 0.42400 0.42740 0.43286 0.43436 0.44754 0.46640 0.47660 0.47711 0.47801 0.47948 0.48233 0.48375 0.50252 0.52106 0.52177 0.53653 1.02543 1.20855 1.35524 -1.71937876e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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1.87570 1.89764 1.87944 2.13058 1.91204 2.24004 1.92686 1.86619 1.88482 1.98796 1.90795 1.88686 2.04687 2.14336 2.09289 2.08740 2.11254 2.08325 2.08992 2.09999 2.09328 2.10371 2.06557 2.11264 2.10642 2.08778 2.08889 2.07669 2.08037 2.12612 2.03822 2.13650 2.10699 2.08509 2.07500 2.12310 2.07981 2.09561 2.10775 2.10288 2.08411 2.09618 2.10690 2.08047 2.09579 2.08469 2.09970 2.09879 3.13403 3.12379 0.02335 -3.08628 1.76375 -2.34818 -0.32130 0.98302 -2.21204 -2.60690 0.59275 -2.55834 -0.02038 0.00218 2.54014 0.04182 2.50644 -2.36000 0.10462 1.50340 -2.72429 -0.61024 2.74673 -1.48096 0.63309 -1.10544 0.95006 3.06411 0.63707 2.74326 -1.47550 -0.57408 1.53211 -2.68665 -3.03667 -0.93048 1.13394 2.43201 -0.12293 0.02347 -2.53147 -0.65020 1.46303 -2.75128 0.56980 2.68304 -1.53128 3.04435 -1.12560 0.94327 0.63319 2.73553 -1.48893 -0.62769 1.47465 -2.74982 -3.06361 -0.96127 1.09745 2.35567 -0.75139 -2.69439 0.48174 -0.12353 3.05259 -1.00556 2.14817 -3.10522 0.04851 1.06544 -2.06402 3.13303 -0.01023 -0.02033 3.11960 3.12553 -0.01514 -0.00362 3.13889 3.11620 0.02953 -0.02376 -3.11043 0.01906 -3.13744 -3.12345 0.00324 -3.10210 0.04331 -0.01426 3.13115 -0.01019 3.12748 -3.13688 0.00079 -3.07958 0.05975 0.00500 -3.13886 3.07487 -0.05983 -0.00643 -3.14113 -0.00145 -3.13832 -3.14071 0.00560 0.00435 -3.12958 3.13901 0.00507 -0.00059 -3.13858 3.13625 -0.00174 -0.00088 3.13711 3.13299 -0.01221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001591 0.000461 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.204754e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3761 1.447 1.21 1.3826 1.3826 1.1518 1.5073 1.5491 1.5206 1.5216 1.5396 1.5229 1.5208 1.4699 1.083 1.0947 1.0932 1.0864 1.0896 1.0926 1.0951 1.0897 1.0949 1.0938 1.0857 1.0941 1.0948 1.5218 1.4656 1.0947 1.3964 1.3951 1.3897 1.0823 1.3953 1.0831 1.3924 1.3917 1.0837 1.0829 1.3935 1.3956 1.3926 1.083 1.3935 1.0827 1.3949 1.084 1.394 1.0842 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 116.5696 118.8707 120.5449 120.4423 119.7691 115.6414 111.2931 120.0287 120.3874 115.3635 120.4616 111.2048 121.3194 114.9831 123.6664 115.7006 112.5873 109.2962 110.0948 113.5337 107.4257 108.3646 107.9314 113.408 109.697 110.0359 107.8716 107.9674 107.6757 113.4008 110.1438 109.8873 107.9393 107.5412 107.7354 113.611 109.9174 109.2531 107.47 108.7267 107.6843 122.0725 109.5531 128.3446 110.4013 106.9244 107.9957 113.8993 109.3182 108.1082 117.2769 122.8046 119.9148 119.5987 121.0377 119.3635 119.7428 120.3201 119.937 120.5332 118.3484 121.0457 120.6889 119.6217 119.684 118.9856 119.1959 121.8181 116.7786 122.4149 120.7219 119.4667 118.8886 121.6446 119.1639 120.0704 120.7645 120.4864 119.41 120.103 120.7169 119.2023 120.0793 119.4433 120.3049 120.2514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 4 15 13 42 -1 179.5635 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 1.3333 -176.838 101.0581 -134.5408 -18.4089 56.3131 -126.7546 -149.3814 33.9418 -146.5845 -1.1718 0.1222 145.5349 2.3883 143.6063 -135.2245 5.9934 86.1417 -156.0865 -34.9615 157.3807 -84.8475 36.2775 -63.3327 54.4391 175.5641 36.5012 157.1761 -84.5409 -32.895 87.7799 -153.937 -173.9888 -53.3139 64.9691 139.3422 -7.0377 1.3375 -145.0424 -37.2586 83.8206 -157.6415 32.6399 153.719 -87.7431 174.4259 -64.4949 54.043 36.287 156.7421 -85.3018 -35.954 84.501 -157.5428 -175.5267 -55.0716 62.8845 134.9873 -43.0369 -154.3586 27.6172 -7.0666 174.9093 -57.5955 123.1061 -177.8955 2.8062 61.0681 -118.2302 179.5157 -0.5837 -1.1647 178.7359 179.0765 -0.87 -0.204 179.8495 178.5358 1.6872 -1.3664 -178.2151 1.0883 -179.7636 -178.965 0.1831 -177.7281 2.488 -0.8123 179.4038 -0.5845 179.1934 -179.7321 0.0459 -176.4527 3.4187 0.2839 -179.8447 176.1805 -3.4226 -0.3682 -179.9713 -0.0807 -179.812 -179.9485 0.3203 0.2519 -179.3114 179.8522 0.2889 -0.0334 -179.8275 179.696 -0.0981 -0.0535 179.7407 179.5059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0567734373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 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0.000000 2.239486 0.000000 5.057853 5.362609 0.000000 3.305814 4.943511 7.023130 0.000000 3.555148 3.205613 5.763941 6.787016 0.000000 3.742292 3.109407 6.964081 6.701659 1.497040 0.000000 2.306828 2.409461 5.906522 5.382752 1.531382 1.519132 0.000000 4.070751 3.178783 4.979980 7.368925 1.512517 2.613936 2.635258 0.000000 4.412414 4.598764 6.095452 7.482970 1.512683 2.613316 2.582629 2.493104 0.000000 4.709859 4.465614 8.244674 7.320480 2.606152 1.514774 2.561707 3.924564 3.018890 0.000000 4.442124 3.028688 7.494579 7.258591 2.614351 1.512981 2.647522 3.036724 3.917316 2.490054 0.000000 1.357246 1.199872 5.288121 4.467889 2.621455 2.643805 1.471026 3.059144 3.822663 3.851718 3.142824 0.000000 1.411820 2.662836 4.921195 2.613878 4.799543 4.979261 3.633871 5.026396 5.724554 6.023778 5.418865 2.370194 0.000000 2.435679 3.469498 3.658529 3.477203 5.299979 5.843719 4.466394 5.210921 6.073146 7.005903 6.325719 3.290643 1.518172 0.000000 2.300062 3.891245 6.047070 1.148457 5.847046 5.859415 4.506226 6.309060 6.632465 6.649952 6.382517 3.457556 1.465582 2.470638 0.000000 2.813452 3.506709 2.406191 4.727151 4.701076 5.551848 4.258703 4.361774 5.356074 6.802230 6.097145 3.317914 2.516888 1.386847 3.688418 0.000000 3.688340 4.692623 4.127280 3.578722 6.688191 7.210362 5.829020 6.547680 7.421963 8.348656 7.636145 4.618343 2.517253 1.389555 2.879988 2.404476 0.000000 4.190769 4.751501 1.360923 5.766559 5.727212 6.737273 5.511792 5.165303 6.223656 8.007819 7.260058 4.659422 3.791994 2.399249 4.821988 1.389070 2.767992 0.000000 4.817071 5.673566 3.611146 4.876195 7.434279 8.147658 6.789658 7.095436 8.060256 9.347391 8.581529 5.651176 3.790227 2.400200 4.239099 2.770506 1.385490 2.388977 0.000000 5.030109 5.711553 2.343953 5.838376 7.033266 7.954674 6.667745 6.512048 7.546161 9.208429 8.429495 5.680790 4.299911 2.783307 5.053889 2.412868 2.408051 1.386612 1.384385 0.000000 5.041195 5.409291 1.363869 7.401932 5.028196 6.380775 5.424501 4.302977 5.095940 7.555705 7.075844 5.147756 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4.309666 4.301394 2.485275 2.483230 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4049,-2.1419,.3652;-1.1589,-1.3287,-1.6087;2.954,1.6252,-.754;1.0002,-5.1753,.5473;-2.8095,.6059,.2631;-3.7606,-.5194,-.0553;-2.3442,-.8607,.4424;-2.2169,1.4552,-.8504;-2.9667,1.4085,1.5462;-4.89,-.8583,.9084;-4.1615,-.8039,-1.4944;-1.2979,-1.4402,-.4119;.7326,-2.7195,-.3174;1.97,-1.8586,-.1084;.8743,-4.0923,.1759;1.8965,-.5238,-.5118;3.1503,-2.3537,.4466;2.9951,.3085,-.3341;4.2535,-1.5117,.5915;4.1824,-.1756,.2087;1.951,2.4475,-.2752;1.5182,3.4672,-1.1206;1.4337,2.3233,1.015;.5633,4.3738,-.6672;.4801,3.239,1.4554;.04,4.2654,.6212;-2.2756,-1.1964,1.4698;-2.9064,2.2715,-1.0888;-1.2776,1.9062,-.5194;-2.0177,.8982,-1.7617;-3.291,.8078,2.3955;-2.0135,1.8734,1.8089;-3.6986,2.21,1.4002;-4.6089,-.7595,1.9566;-5.7495,-.2049,.7267;-5.2167,-1.8902,.7506;-3.3584,-.6488,-2.2083;-4.4909,-1.8427,-1.5912;-5.0043,-.1609,-1.7683;.4989,-2.7643,-1.3859;.9968,-.126,-.9631;3.2138,-3.3872,.764;5.1706,-1.8994,1.0193;5.023,.497,.3249;1.9376,3.5344,-2.1168;1.7779,1.5273,1.6631;.225,5.1649,-1.3267;.0862,3.1498,2.4615;-.7049,4.9707,.9699; 0.2192216 0.1962061 0.1162732 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= 735 735 735 735 735 MxSgAt= 49 MxSgA2= 49. 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= 710 RedAO= T EigKep= 1.29D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 9.02D-07 NBFU= 707 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 -6.62101372e-01 1.56703718e+00 -1.49126854e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001840559 -0.002760029 0.012526519 -0.000471658 0.001561819 -0.014738968 -0.006251013 -0.006689995 -0.008440172 -0.002932218 0.005237519 0.005201251 0.000807500 -0.006823920 -0.001299907 0.005454377 0.002806486 -0.002014878 -0.005986842 0.004542212 0.005564495 -0.002167296 -0.002181040 -0.003591880 0.000144005 -0.002654964 0.004167272 0.002659420 0.001148536 0.003572633 0.000391313 0.001395542 -0.004626903 0.009864579 -0.003101893 0.003029231 -0.009368526 0.005580428 -0.001785626 0.000307634 0.000236984 -0.000981493 0.001261246 -0.000956738 -0.003218091 0.005908507 -0.000586753 -0.000393376 -0.002779479 0.005111557 0.000817900 -0.002931585 0.005843103 0.002611765 -0.005180340 0.000849836 -0.000021641 -0.004232266 -0.002976217 -0.001575439 0.006433366 -0.002243947 0.002210765 -0.000287422 -0.001595922 -0.004919171 -0.002962436 0.002286508 0.004328740 0.003221455 -0.002822675 -0.003137984 0.000867402 0.000491601 0.005034806 0.003998287 -0.002459366 0.002367039 -0.001334681 0.000156380 -0.000925782 0.001728664 -0.001076575 -0.000385676 -0.001000019 -0.000828382 0.000473351 -0.000709617 0.002322055 0.000139489 0.000285409 0.000985091 0.000727377 -0.001239829 -0.001006644 -0.000006242 0.001636777 -0.001108354 -0.001002701 -0.000516793 -0.000623189 0.001073312 0.001687639 -0.000985495 -0.000845833 0.000156295 0.002040293 -0.000375864 -0.002195530 -0.000254140 0.000506892 -0.000092779 0.001809232 0.000302235 0.001916019 -0.000625957 -0.000157573 0.002282896 -0.000901725 -0.000126779 -0.000062909 0.000725330 0.000230941 0.000200985 0.000858053 0.000349140 -0.001549812 0.000257093 0.000007917 0.000579897 -0.001425808 -0.000199037 -0.001144731 0.000864971 -0.000680791 -0.000796978 0.000784301 -0.000964875 0.001017882 -0.000856108 -0.000931238 0.000278974 0.000249334 0.001524278 0.001263672 -0.000598429 0.000580571 0.014738968 0.003266600 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1132.93549371609 -1132.93549983632 -0.000006120229 -1132.93549982529 0.000000011029 -1132.93549990028 -0.000000074995 -1132.93549990442 -0.000000004142 -1132.93549990581 -0.000000001383 -1132.93549990600 -0.000000000194 -1132.93549990600 -0.000000000002 -1132.93549990587 0.000000000131 -1132.93549991 9 1.128083568026e+03 -7.265710242597e+03 2.689949594140e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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) PT184087.700S 2024-10-22T18:01:56.000 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 49 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.238736 -0.145882 0.023075 -0.246402 0.103928 0.513001 0.104138 -0.693232 -0.358098 -0.423978 -0.578842 -0.940845 0.610274 0.679913 -0.506517 0.760611 -0.506128 -0.726244 -0.350383 -0.296486 -0.505152 0.042570 0.016568 -0.096916 -0.090934 -0.077849 0.172673 0.147113 0.180797 0.159752 0.130053 0.177364 0.145584 0.125516 0.147950 0.148235 0.153407 0.145158 0.139942 0.243765 0.172198 0.142251 0.134499 0.131058 0.128481 0.143048 0.127182 0.131070 0.123978 -0.00000 -19.18850 -19.17585 -19.12899 -14.32950 -10.32105 -10.29207 -10.25414 -10.25199 -10.22416 -10.21517 -10.20893 -10.20774 -10.19831 -10.19723 -10.19511 -10.19387 -10.19362 -10.19237 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3.58967 3.60828 3.61721 3.63478 3.66468 3.68257 3.69165 3.71070 3.72182 3.77765 3.78765 3.80102 3.82381 3.84166 3.85544 3.86299 3.87738 3.88581 3.98267 3.99593 4.01316 4.02403 4.02701 4.03346 4.06914 4.10115 4.13402 4.15292 4.15394 4.16800 4.17869 4.24236 4.26074 4.32289 4.33053 4.58084 4.58356 4.61038 4.83499 4.84666 5.11375 5.14836 5.16482 5.31520 5.39688 5.43846 5.64728 5.88204 5.90748 23.58158 23.62647 23.76388 23.78284 23.80428 23.86726 23.93746 23.94496 23.94540 23.95534 23.96242 23.97572 23.98861 23.99406 24.01264 24.06405 24.06510 24.08271 24.09046 24.17674 24.18659 24.36083 35.88815 49.92342 49.98238 50.03510 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 49 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.271922 -0.184699 0.003263 -0.234263 0.426194 0.528309 -0.135781 -0.819159 -0.456396 -0.413406 -0.577413 -0.798125 0.399192 0.695792 -0.536937 0.402907 -0.200478 -0.390208 -0.488060 -0.141961 -0.585942 -0.066465 0.221391 -0.131087 -0.120603 -0.107102 0.168322 0.145860 0.178595 0.150820 0.128706 0.151975 0.148991 0.126509 0.150715 0.149155 0.156104 0.143430 0.143696 0.248592 0.167485 0.150097 0.136889 0.132966 0.130732 0.149025 0.128564 0.130068 0.121818 -0.00000 -5.94550231e-01 1.64378836e+00 3.72438437e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5112 4.1781 0.9466 4.5427 -141.8278 -175.3560 -155.9259 -3.4476 -0.6399 2.4798 15.8754 -17.6528 1.7773 -3.4476 -0.6399 2.4798 1.6582 173.6774 0.4315 -43.1410 -24.4937 21.4409 -4.5195 14.2019 -40.9575 -3.0946 -6183.7802 -6524.7016 -933.6582 -58.1091 103.2816 74.4099 74.8346 -32.3476 -11.3714 -2044.0380 -1269.8706 -1077.6955 -32.7420 -39.0809 9.8626 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1132.9354999 6.487E-9 4.146E-6 11.5342824,-12.6811262,1.1468438,3.4235081,1.3530392,-2.3904763 C01 [X(C22H23N1O3)] 0.9568393 -1.4766503 0.3133734 -0.000014747 0.000003963 0.000003288 0.000001294 0.000000659 0.000003792 -0.000004680 -0.000004985 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Gaussian 16 GINC-FUENTE APULGAR Optimization Fenpropathrin CONF10 gas EM64L-G16RevC.01 141 C1[X(C22H23NO3)] 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0339,2.1579,.415;.9405,1.6579,-1.5666;-2.3773,-2.2228,-1.0148;-2.1208,4.7612,.6928;2.9541,.0619,.269;3.6198,1.3952,.0427;2.1507,1.3656,.5026;2.6075,-.8382,-.9066;3.2642,-.7529,1.5162;4.6123,1.9345,1.0641;3.9782,1.8471,-1.3644;1.019,1.7308,-.3613;-1.2582,2.49,-.281;-2.2617,1.3522,-.1617;-1.7329,3.7609,.2735;-1.8645,.0971,-.6273;-3.5393,1.524,.3718;-2.7392,-.9786,-.5326;-4.4153,.4397,.4331;-4.0206,-.8184,-.012;-1.2206,-2.8124,-.5395;-.5378,-3.6523,-1.4169;-.7802,-2.6437,.7741;.5927,-4.3336,-.9729;.3514,-3.3333,1.2047;1.0428,-4.1786,.3383;1.9788,1.6169,1.5419;3.4762,-1.4549,-1.1585;1.7934,-1.5152,-.6341;2.3053,-.2928,-1.7962;3.4157,-.1421,2.4057;2.4416,-1.4428,1.7193;4.1683,-1.3505,1.3588;4.3361,1.7131,2.0947;5.6063,1.5126,.8832;4.6895,3.0216,.9698;3.2529,1.5485,-2.115;4.0549,2.938,-1.3973;4.9558,1.4366,-1.6374;-1.0148,2.649,-1.3364;-.8851,-.0521,-1.0631;-3.8534,2.494,.7371;-5.4086,.5763,.8444;-4.681,-1.6751,.0389;-.9041,-3.7594,-2.4304;-1.3192,-1.9888,1.447;1.125,-4.9844,-1.6571;.6876,-3.2115,2.2282;1.9243,-4.708,.6798; Optimization Fenpropathrin CONF10 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 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 R50 R51 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3761 1.447 1.21 1.3826 1.3826 1.1518 1.5073 1.5491 1.5206 1.5216 1.5396 1.5229 1.5208 1.4699 1.083 1.0947 1.0932 1.0864 1.0896 1.0926 1.0951 1.0897 1.0949 1.0938 1.0857 1.0941 1.0948 1.5218 1.4656 1.0947 1.3964 1.3951 1.3897 1.0823 1.3953 1.0831 1.3924 1.3917 1.0837 1.0829 1.3935 1.3956 1.3926 1.083 1.3935 1.0827 1.3949 1.084 1.394 1.0842 1.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 116.5696 118.8707 120.5449 120.4423 119.7691 115.6414 111.2931 120.0287 120.3874 115.3635 120.4616 111.2048 121.3194 114.9831 123.6664 115.7006 112.5873 109.2962 110.0948 113.5337 107.4257 108.3646 107.9314 113.408 109.697 110.0359 107.8716 107.9674 107.6757 113.4008 110.1438 109.8873 107.9393 107.5412 107.7354 113.611 109.9174 109.2531 107.47 108.7267 107.6843 122.0725 109.5531 128.3446 110.4013 106.9244 107.9957 113.8993 109.3182 108.1082 117.2769 122.8046 119.9148 119.5987 121.0377 119.3635 119.7428 120.3201 119.937 120.5332 118.3484 121.0457 120.6889 119.6217 119.684 118.9856 119.1959 121.8181 116.7786 122.4149 120.7219 119.4667 118.8886 121.6446 119.1639 120.0704 120.7645 120.4864 119.41 120.103 120.7169 119.2023 120.0793 119.4433 120.3049 120.2514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 4 4 15 15 13 13 42 42 -1 -2 179.5635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9778 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 1.3333 -176.838 101.0581 -134.5408 -18.4089 56.3131 -126.7546 -149.3814 33.9418 -146.5845 -1.1718 0.1222 145.5349 2.3883 143.6063 -135.2245 5.9934 86.1417 -156.0865 -34.9615 157.3807 -84.8475 36.2775 -63.3327 54.4391 175.5641 36.5012 157.1761 -84.5409 -32.895 87.7799 -153.937 -173.9888 -53.3139 64.9691 139.3422 -7.0377 1.3375 -145.0424 -37.2586 83.8206 -157.6415 32.6399 153.719 -87.7431 174.4259 -64.4949 54.043 36.287 156.7421 -85.3018 -35.954 84.501 -157.5428 -175.5267 -55.0716 62.8845 134.9873 -43.0369 -154.3586 27.6172 -7.0666 174.9093 -57.5955 123.1061 -177.8955 2.8062 61.0681 -118.2302 179.5157 -0.5837 -1.1647 178.7359 179.0765 -0.87 -0.204 179.8495 178.5358 1.6872 -1.3664 -178.2151 1.0883 -179.7636 -178.965 0.1831 -177.7281 2.488 -0.8123 179.4038 -0.5845 179.1934 -179.7321 0.0459 -176.4527 3.4187 0.2839 -179.8447 176.1805 -3.4226 -0.3682 -179.9713 -0.0807 -179.812 -179.9485 0.3203 0.2519 -179.3114 179.8522 0.2889 -0.0334 -179.8275 179.696 -0.0981 -0.0535 179.7407 179.5059 -0.6998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00094 0.00119 0.00142 0.00191 0.00205 0.00218 0.00501 0.01149 0.01609 0.01692 0.01736 0.01737 0.01798 0.01829 0.01913 0.01940 0.02046 0.02230 0.02286 0.02303 0.02364 0.02390 0.02476 0.02526 0.02547 0.02726 0.02752 0.02915 0.02939 0.03074 0.03674 0.03824 0.04332 0.04387 0.04478 0.04584 0.04624 0.04671 0.04732 0.04828 0.04940 0.05891 0.06259 0.06382 0.06395 0.07387 0.07984 0.08238 0.09417 0.10788 0.10825 0.11177 0.11312 0.11435 0.11487 0.11870 0.11950 0.12073 0.12118 0.12190 0.12350 0.12436 0.12637 0.12760 0.13359 0.13623 0.14342 0.14469 0.15123 0.15360 0.15638 0.16459 0.16904 0.17198 0.17451 0.17886 0.18153 0.18516 0.19108 0.19360 0.19593 0.19624 0.19956 0.21207 0.21597 0.21908 0.23291 0.23799 0.24437 0.25144 0.27536 0.28433 0.28725 0.29951 0.30369 0.30843 0.30913 0.31660 0.31865 0.32120 0.32782 0.32894 0.32936 0.32984 0.33077 0.33300 0.33429 0.33588 0.33867 0.34169 0.34380 0.35088 0.35269 0.35409 0.35518 0.35554 0.35622 0.35738 0.35803 0.36004 0.36015 0.36050 0.36273 0.36423 0.36981 0.39064 0.40262 0.41064 0.41184 0.43647 0.45796 0.46322 0.46395 0.46760 0.47420 0.49606 0.50909 0.51557 0.83826 1.13252 1.25572 Angle between quadratic step and forces= 71.96 degrees. 1 2 0.00049496 0.00000009 0.00000004 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 R50 R51 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 D115 D116 D117 2.60054 2.73435 2.28656 2.61275 2.61268 2.17666 2.84845 2.92730 2.87359 2.87548 2.90948 2.87778 2.87384 2.77762 2.04654 2.06877 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-0.00019 -0.00022 -0.00023 -0.00024 -0.00016 -0.00017 -0.00017 -0.00037 -0.00032 -0.00041 -0.00035 -0.00022 -0.00017 -0.00038 -0.00051 -0.00043 -0.00056 -0.00042 -0.00055 -0.00013 -0.00008 -0.00000 0.00005 0.00007 0.00006 -0.00007 -0.00007 0.00015 0.00008 0.00010 0.00003 0.00006 0.00007 0.00006 0.00007 -0.00015 -0.00013 -0.00008 -0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00012 0.00010 0.00006 0.00004 -0.00008 -0.00012 -0.00002 -0.00006 -0.00004 -0.00002 -0.00002 -0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00006 0.00005 0.00004 0.00003 2.60060 2.73432 2.28655 2.61276 2.61270 2.17665 2.84844 2.92738 2.87357 2.87550 2.90943 2.87778 2.87385 2.77759 2.04654 2.06877 2.06591 2.05304 2.05908 2.06474 2.06950 2.05922 2.06907 2.06706 2.05160 2.06755 2.06893 2.87577 2.76962 2.06868 2.63878 2.63629 2.62614 2.04524 2.63669 2.04676 2.63127 2.62988 2.04784 2.04632 2.63323 2.63735 2.63156 2.04658 2.63328 2.04593 2.63591 2.04850 2.63427 2.04876 2.04740 2.03451 2.07466 2.10391 2.10212 2.09040 2.01829 1.94244 2.09493 2.10115 2.01347 2.10243 1.94087 2.11733 2.00681 2.15844 2.01938 1.96504 1.90759 1.92151 1.98155 1.87493 1.89129 1.88377 1.97934 1.91459 1.92047 1.88273 1.88439 1.87929 1.97923 1.92237 1.91788 1.88390 1.87695 1.88034 1.98289 1.91842 1.90681 1.87569 1.89766 1.87945 2.13057 1.91205 2.24005 1.92686 1.86621 1.88486 1.98794 1.90795 1.88683 2.04686 2.14336 2.09290 2.08739 2.11255 2.08325 2.08992 2.09998 2.09328 2.10372 2.06555 2.11265 2.10642 2.08778 2.08889 2.07669 2.08037 2.12612 2.03823 2.13648 2.10700 2.08508 2.07501 2.12310 2.07981 2.09559 2.10777 2.10289 2.08411 2.09618 2.10689 2.08048 2.09579 2.08469 2.09970 2.09879 3.13400 3.12379 0.02333 -3.08630 1.76389 -2.34804 -0.32117 0.98293 -2.21214 -2.60675 0.59290 -2.55835 -0.02042 0.00219 2.54013 0.04180 2.50639 -2.36001 0.10457 1.50355 -2.72414 -0.61009 2.74687 -1.48081 0.63324 -1.10530 0.95020 3.06425 0.63700 2.74320 -1.47557 -0.57414 1.53206 -2.68671 -3.03671 -0.93052 1.13390 2.43208 -0.12292 0.02351 -2.53148 -0.65030 1.46294 -2.75138 0.56972 2.68296 -1.53136 3.04428 -1.12566 0.94321 0.63315 2.73548 -1.48899 -0.62774 1.47459 -2.74988 -3.06368 -0.96135 1.09737 2.35560 -0.75145 -2.69447 0.48166 -0.12356 3.05257 -1.00562 2.14809 -3.10529 0.04842 1.06542 -2.06405 3.13301 -0.01027 -0.02033 3.11958 3.12554 -0.01512 -0.00363 3.13890 3.11618 0.02953 -0.02375 -3.11041 0.01906 -3.13740 -3.12346 0.00326 -3.10209 0.04330 -0.01426 3.13113 -0.01019 3.12750 -3.13691 0.00079 -3.07956 0.05977 0.00501 -3.13884 3.07485 -0.05986 -0.00645 -3.14115 -0.00144 -3.13833 -3.14071 0.00559 0.00436 -3.12959 3.13902 0.00506 -0.00060 -3.13859 3.13625 -0.00174 -0.00088 3.13712 3.13301 -0.01218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001779 0.000495 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.161000e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 13 12 18 21 15 6 7 8 9 7 10 11 12 27 28 29 30 31 32 33 34 35 36 37 38 39 14 15 40 16 17 18 41 19 42 20 20 43 44 22 23 24 45 25 46 26 47 26 48 49 1.3761 1.447 1.21 1.3826 1.3826 1.1518 1.5073 1.5491 1.5206 1.5216 1.5396 1.5229 1.5208 1.4699 1.083 1.0947 1.0932 1.0864 1.0896 1.0926 1.0951 1.0897 1.0949 1.0938 1.0857 1.0941 1.0948 1.5218 1.4656 1.0947 1.3964 1.3951 1.3897 1.0823 1.3953 1.0831 1.3924 1.3917 1.0837 1.0829 1.3935 1.3956 1.3926 1.083 1.3935 1.0827 1.3949 1.084 1.394 1.0842 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 18 6 6 7 7 8 5 5 7 7 10 5 5 6 6 12 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 2 1 1 1 14 14 15 13 13 16 14 14 18 14 14 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 8 9 8 9 9 10 11 10 11 11 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 7 7 14 15 40 15 40 40 16 17 17 18 41 41 19 42 42 16 20 20 20 43 43 19 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 116.5696 118.8707 120.5449 120.4423 119.7691 115.6414 111.2931 120.0287 120.3874 115.3635 120.4616 111.2048 121.3194 114.9831 123.6664 115.7006 112.5873 109.2962 110.0948 113.5337 107.4257 108.3646 107.9314 113.408 109.697 110.0359 107.8716 107.9674 107.6757 113.4008 110.1438 109.8873 107.9393 107.5412 107.7354 113.611 109.9174 109.2531 107.47 108.7267 107.6843 122.0725 109.5531 128.3446 110.4013 106.9244 107.9957 113.8993 109.3182 108.1082 117.2769 122.8046 119.9148 119.5987 121.0377 119.3635 119.7428 120.3201 119.937 120.5332 118.3484 121.0457 120.6889 119.6217 119.684 118.9856 119.1959 121.8181 116.7786 122.4149 120.7219 119.4667 118.8886 121.6446 119.1639 120.0704 120.7645 120.4864 119.41 120.103 120.7169 119.2023 120.0793 119.4433 120.3049 120.2514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 4 15 13 42 -1 179.5635 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 13 13 12 12 12 21 21 18 18 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 5 5 6 6 27 27 1 1 15 15 40 40 13 13 17 17 13 13 16 16 14 14 41 41 14 14 42 42 3 3 16 16 17 17 43 43 3 3 23 23 3 3 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 13 13 13 18 18 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 7 14 15 40 16 20 22 23 10 11 10 11 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 1 2 16 17 16 17 16 17 18 41 18 41 19 42 19 42 3 20 3 20 20 43 20 43 19 44 19 44 18 44 18 44 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 1.3333 -176.838 101.0581 -134.5408 -18.4089 56.3131 -126.7546 -149.3814 33.9418 -146.5845 -1.1718 0.1222 145.5349 2.3883 143.6063 -135.2245 5.9934 86.1417 -156.0865 -34.9615 157.3807 -84.8475 36.2775 -63.3327 54.4391 175.5641 36.5012 157.1761 -84.5409 -32.895 87.7799 -153.937 -173.9888 -53.3139 64.9691 139.3422 -7.0377 1.3375 -145.0424 -37.2586 83.8206 -157.6415 32.6399 153.719 -87.7431 174.4259 -64.4949 54.043 36.287 156.7421 -85.3018 -35.954 84.501 -157.5428 -175.5267 -55.0716 62.8845 134.9873 -43.0369 -154.3586 27.6172 -7.0666 174.9093 -57.5955 123.1061 -177.8955 2.8062 61.0681 -118.2302 179.5157 -0.5837 -1.1647 178.7359 179.0765 -0.87 -0.204 179.8495 178.5358 1.6872 -1.3664 -178.2151 1.0883 -179.7636 -178.965 0.1831 -177.7281 2.488 -0.8123 179.4038 -0.5845 179.1934 -179.7321 0.0459 -176.4527 3.4187 0.2839 -179.8447 176.1805 -3.4226 -0.3682 -179.9713 -0.0807 -179.812 -179.9485 0.3203 0.2519 -179.3114 179.8522 0.2889 -0.0334 -179.8275 179.696 -0.0981 -0.0535 179.7407 179.5059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 736 A 710 A 710 1120 736 93 93 2314.7983240848 49 49 49 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 -0.0567435596 0.000000 2.264114 0.000000 5.169731 5.135398 0.000000 3.348048 4.909860 7.194288 0.000000 3.652798 3.157697 5.940708 6.929492 0.000000 3.751002 3.136436 7.083325 6.686324 1.507333 0.000000 2.325550 2.414808 5.973444 5.460075 1.549058 1.539631 0.000000 4.207165 3.073256 5.174622 7.501195 1.520638 2.629478 2.655375 0.000000 4.534601 4.551306 6.355558 7.751198 1.521640 2.629004 2.599036 2.511620 0.000000 4.696645 4.525314 8.394034 7.311780 2.624614 1.522858 2.588099 3.948556 3.040402 0.000000 4.400053 3.050291 7.555081 7.065557 2.627527 1.520772 2.656546 3.049534 3.945564 2.511413 0.000000 1.376147 1.209995 5.252872 4.489198 2.631944 2.653295 1.469852 3.069248 3.838524 3.871035 3.126790 0.000000 1.446954 2.679499 4.899140 2.617326 4.893086 5.009854 3.674160 5.139292 5.847954 6.048201 5.385887 2.401821 0.000000 2.438193 3.510219 3.677195 3.517275 5.390309 5.885233 4.462204 5.390909 6.146734 7.006690 6.374062 3.308531 1.521811 0.000000 2.340167 3.867296 6.154688 1.151837 5.970870 5.856749 4.568695 6.433031 6.847611 6.649975 6.242019 3.478167 1.465609 2.504218 0.000000 2.946861 3.344596 2.407307 4.854071 4.901345 5.675470 4.359741 4.577220 5.623155 6.941549 6.143528 3.324747 2.492697 1.396377 3.775245 0.000000 3.562447 4.883013 4.160660 3.548905 6.656738 7.167772 5.693702 6.707942 7.265020 8.191185 7.722154 4.621472 2.561743 1.395066 2.876915 2.416422 0.000000 4.248970 4.643342 1.382608 5.901601 5.842852 6.811946 5.520693 5.361570 6.347365 8.067219 7.334877 4.636161 3.779924 2.407914 4.911768 1.389690 2.778620 0.000000 4.706263 5.845335 3.652279 4.899725 7.380941 8.101138 6.631374 7.262752 7.846669 9.172256 8.698489 5.641791 3.831568 2.413372 4.272148 2.783667 1.395278 2.398663 0.000000 4.993423 5.758651 2.382987 5.936144 7.035694 7.954820 6.566605 6.688236 7.443672 9.124908 8.539086 5.658466 4.318439 2.797788 5.126936 2.421956 2.421905 1.392401 1.391673 0.000000 5.198377 5.070443 1.382573 7.725821 5.132620 6.439935 5.468786 4.322801 5.346126 7.689483 7.029940 5.068362 5.308881 4.309363 6.643225 2.981196 5.001063 2.380976 4.661375 3.477700 0.000000 6.112960 5.514191 2.364153 8.817267 5.369431 6.700240 6.007637 4.251117 5.609329 7.993215 7.116228 5.702239 6.287928 5.439944 7.696920 4.054862 6.245208 3.574547 5.933229 4.704851 1.393454 0.000000 4.872458 5.190680 2.434733 7.525692 4.639015 6.017272 4.973772 4.190541 4.525839 7.079804 6.883547 4.864374 5.262766 4.363205 6.494416 3.263623 5.014319 2.884002 4.778874 3.801292 1.395621 2.424148 0.000000 6.667706 6.030902 3.643920 9.636019 5.141886 6.558514 6.089760 4.035033 5.114094 7.719868 7.058091 6.110033 7.103996 6.413589 8.513737 5.078209 7.293306 4.748849 7.059869 5.879018 2.406243 1.392553 2.791494 0.000000 5.561071 5.739279 3.688602 8.479127 4.379134 5.864398 5.080367 3.971470 3.903819 6.776807 6.825746 5.342578 6.221739 5.536245 7.452551 4.475976 6.278916 4.256198 6.128099 5.188496 2.405193 2.786629 1.393479 2.408424 0.000000 6.427788 6.140338 4.165737 9.489705 4.651847 6.147806 5.656197 3.893059 4.249437 7.116099 6.915569 5.950700 7.081615 6.462194 8.411039 5.259880 7.315469 5.030142 7.150492 6.087073 2.785705 2.419873 2.422695 1.394870 1.393994 0.000000 2.369254 3.277468 6.344694 5.235839 2.233721 2.233721 1.082984 3.523871 2.696065 2.695296 3.535147 2.134509 3.816189 4.577542 4.470143 4.667467 5.641473 5.770521 6.595399 6.658660 5.846951 6.546130 5.133619 6.607082 5.221736 5.992712 0.000000 5.277236 4.035538 5.905426 8.566999 2.147329 3.096220 3.531447 1.094746 2.773408 4.209389 3.346273 4.101443 6.224745 6.465092 7.509368 5.586917 7.773826 6.264989 8.270388 7.610687 4.928144 4.583388 4.823425 4.078769 4.344828 3.947214 4.355483 0.000000 4.234519 3.415462 4.247441 7.514953 2.156348 3.501987 3.117423 1.093237 2.714364 4.767632 4.075747 3.348178 5.047676 4.988919 6.410635 3.997453 6.219789 4.565413 6.596151 5.888628 3.282746 3.258017 3.143257 3.082237 2.960753 2.933046 3.818224 1.763648 0.000000 4.045642 2.391740 5.124656 7.164347 2.193616 2.821166 2.838744 1.086425 3.478959 4.297053 2.750344 2.794323 4.768499 5.122031 6.084691 4.347997 6.493038 5.245365 7.118499 6.593711 4.512218 4.417378 4.653322 4.465339 4.697648 4.609720 3.859564 1.768682 1.762621 0.000000 4.599162 5.014470 7.041879 7.591353 2.195461 2.826374 2.737685 3.479786 1.089625 2.746663 4.299639 4.111911 5.999304 6.407590 6.803500 6.093927 7.435287 6.871370 8.096546 7.848649 6.107386 6.524097 5.150336 6.078900 4.584324 5.118451 2.429990 3.798792 3.709078 4.348768 0.000000 4.560093 4.760706 5.595182 7.769122 2.151727 3.500426 3.074402 2.699631 1.092617 4.067858 4.763781 4.052685 5.758246 5.785485 6.826138 5.140058 6.810924 5.668120 7.226080 6.719249 4.515541 4.857416 3.565960 4.361544 2.864929 3.368776 3.099589 3.058131 2.442052 3.701325 1.764034 0.000000 5.554991 5.293978 7.017093 8.794820 2.157906 3.093789 3.490068 2.798257 1.095134 3.327992 4.204323 4.729773 6.847301 7.138725 7.882174 6.514128 8.285099 7.171392 8.817032 8.319887 5.897541 5.928705 5.148010 5.207726 4.303902 4.336850 3.692276 2.612769 3.104577 3.813585 1.767145 1.766282 0.000000 4.702809 4.993758 8.380366 7.276532 2.823049 2.196514 2.726078 4.301755 2.750423 1.089696 3.480127 4.127399 6.127332 6.982340 6.659080 6.961876 8.063850 8.012982 8.998333 8.982310 7.635232 8.054434 6.848562 7.745072 6.491247 6.974486 2.423223 4.621583 4.932871 4.825669 2.094194 3.699968 3.155229 0.000000 5.696289 5.271776 9.016294 8.384362 3.084783 2.160170 3.479564 4.209825 3.319412 1.094906 2.795381 4.758108 7.030819 7.938721 7.700042 7.752243 9.159847 8.823700 10.088924 9.945484 8.205900 8.349629 7.620649 7.922093 7.155402 7.315209 3.688318 4.184716 5.099751 4.619028 3.139222 4.410031 3.239034 1.766702 0.000000 4.833721 4.727312 9.021217 7.034453 3.501801 2.156127 3.066943 4.770095 4.071453 1.093844 2.708079 4.112266 6.101053 7.237892 6.502244 7.352409 8.385311 8.569972 9.479046 9.569550 8.440589 8.806922 7.877303 8.640429 7.697995 8.095698 3.106242 5.102996 5.616219 4.931573 3.700444 5.054253 4.420193 1.761370 1.767761 0.000000 4.192318 2.379018 6.865319 6.861570 2.825419 2.194078 2.846037 2.752025 4.299088 3.479012 1.085662 2.845860 4.959862 5.853636 5.954656 5.523339 7.233132 6.692956 8.156224 7.932808 6.443054 6.473447 6.495199 6.556003 6.578117 6.610858 3.873076 3.159964 3.702655 2.095263 4.829223 4.930311 4.616213 4.349931 3.811692 3.708040 0.000000 4.540041 3.371450 8.255530 6.769931 3.501518 2.154864 3.115787 4.073818 4.768275 2.715906 1.094097 3.427475 5.447614 6.628853 6.080126 6.610806 7.924707 7.889713 9.018703 9.013570 7.850794 8.032785 7.697335 8.064980 7.734084 7.920322 3.833361 4.437284 5.052506 3.695729 4.935437 5.613144 5.099037 3.711282 3.104735 2.452118 1.757524 0.000000 5.443351 4.021977 8.219075 8.158478 3.087226 2.146961 3.528861 3.350167 4.195271 2.768376 1.094833 4.148890 6.446995 7.367330 7.334370 7.023563 8.729867 8.140438 9.648768 9.396990 7.576809 7.491656 7.440821 7.264559 7.213163 7.123572 4.359229 3.283163 4.440745 3.168796 4.605505 5.087144 4.167126 3.793258 2.604280 3.062735 1.772158 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4.301394 2.485275 2.483230 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4049,-2.1419,.3652;-1.1589,-1.3287,-1.6087;2.954,1.6252,-.754;1.0002,-5.1753,.5473;-2.8095,.6059,.2631;-3.7606,-.5194,-.0553;-2.3442,-.8607,.4424;-2.2169,1.4552,-.8504;-2.9667,1.4085,1.5462;-4.89,-.8583,.9084;-4.1615,-.8039,-1.4944;-1.2979,-1.4402,-.4119;.7326,-2.7195,-.3174;1.97,-1.8586,-.1084;.8743,-4.0923,.1759;1.8965,-.5238,-.5118;3.1503,-2.3537,.4466;2.9951,.3085,-.3341;4.2535,-1.5117,.5915;4.1824,-.1756,.2087;1.951,2.4475,-.2752;1.5182,3.4672,-1.1206;1.4337,2.3233,1.015;.5633,4.3738,-.6672;.4801,3.239,1.4554;.04,4.2654,.6212;-2.2756,-1.1964,1.4698;-2.9064,2.2715,-1.0888;-1.2776,1.9062,-.5194;-2.0177,.8982,-1.7617;-3.291,.8078,2.3955;-2.0135,1.8734,1.8089;-3.6986,2.21,1.4002;-4.6089,-.7595,1.9566;-5.7495,-.2049,.7267;-5.2167,-1.8902,.7506;-3.3584,-.6488,-2.2083;-4.4909,-1.8427,-1.5912;-5.0043,-.1609,-1.7683;.4989,-2.7643,-1.3859;.9968,-.126,-.9631;3.2138,-3.3872,.764;5.1706,-1.8994,1.0193;5.023,.497,.3249;1.9376,3.5344,-2.1168;1.7779,1.5273,1.6631;.225,5.1649,-1.3267;.0862,3.1498,2.4615;-.7049,4.9707,.9699; 0.2192216 0.1962061 0.1162732 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= 710 RedAO= T EigKep= 1.29D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 9.02D-07 NBFU= 707 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.93549990593 -1132.93549991 1 1.128083567475e+03 -7.265710244727e+03 2.689949596822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15135 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 780000000 NMat= 147 IRICut= 367 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.29% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.71D-14 1.00D-09 XBig12= 2.91D+02 5.76D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.71D-14 1.00D-09 XBig12= 6.42D+01 1.67D+00. 147 vectors produced by pass 2 Test12= 5.71D-14 1.00D-09 XBig12= 1.45D+00 7.98D-02. 147 vectors produced by pass 3 Test12= 5.71D-14 1.00D-09 XBig12= 7.25D-03 5.85D-03. 147 vectors produced by pass 4 Test12= 5.71D-14 1.00D-09 XBig12= 1.97D-05 3.61D-04. 133 vectors produced by pass 5 Test12= 5.71D-14 1.00D-09 XBig12= 2.87D-08 9.59D-06. 40 vectors produced by pass 6 Test12= 5.71D-14 1.00D-09 XBig12= 3.57D-11 3.19D-07. 3 vectors produced by pass 7 Test12= 5.71D-14 1.00D-09 XBig12= 4.10D-14 1.77D-08. 1 vectors produced by pass 8 Test12= 5.71D-14 1.00D-09 XBig12= 6.33D-17 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 912 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.682 -27.492 303.105 1.597 -14.105 206.531 402.944 -45.627 443.632 3.120 -38.852 362.503 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT64922.700S 2024-10-22T20:17:37.000 -19.18850 -19.17585 -19.12899 -14.32950 -10.32105 -10.29207 -10.25414 -10.25199 -10.22416 -10.21517 -10.20893 -10.20774 -10.19831 -10.19723 -10.19511 -10.19387 -10.19362 -10.19237 -10.19131 -10.18949 -10.18706 -10.18511 -10.17345 -10.17310 -10.16454 -10.16322 -1.12729 -1.09641 -1.04360 -0.92826 -0.89725 -0.88808 -0.87082 -0.82024 -0.78135 -0.76713 -0.76625 -0.76291 -0.74493 -0.72619 -0.71247 -0.68556 -0.66247 -0.65451 -0.63194 -0.62690 -0.60929 -0.58269 -0.57104 -0.53874 -0.53147 -0.52439 -0.52337 -0.50624 -0.49693 -0.48990 -0.48911 -0.48223 -0.47790 -0.46713 -0.46024 -0.45713 -0.44550 -0.44248 -0.42786 -0.42711 -0.42111 -0.41159 -0.40629 -0.40486 -0.40074 -0.39462 -0.39208 -0.39022 -0.38622 -0.38391 -0.38054 -0.38040 -0.37767 -0.37639 -0.36197 -0.35741 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0.84886 0.85420 0.85628 0.85849 0.87219 0.87986 0.88693 0.89015 0.90158 0.90744 0.91007 0.91921 0.92394 0.93752 0.93968 0.94420 0.95223 0.95958 0.96413 0.96924 0.97653 0.98770 1.00409 1.00560 1.00975 1.01478 1.02082 1.02620 1.03751 1.04317 1.05442 1.05823 1.06531 1.06778 1.07240 1.08114 1.09190 1.10144 1.10628 1.11037 1.11304 1.11683 1.13065 1.13447 1.14975 1.15718 1.16301 1.17435 1.18586 1.19701 1.20850 1.22373 1.24818 1.26288 1.28156 1.28866 1.29473 1.29883 1.31233 1.32452 1.33180 1.34302 1.35030 1.36053 1.37503 1.37894 1.38153 1.40094 1.41139 1.43467 1.44340 1.45425 1.46223 1.46714 1.47288 1.47509 1.48649 1.48857 1.49064 1.50070 1.50300 1.50847 1.51682 1.52382 1.52677 1.53712 1.53916 1.55000 1.55532 1.55781 1.55950 1.56202 1.56824 1.57203 1.57689 1.58314 1.59091 1.60136 1.61096 1.61342 1.61936 1.63135 1.63830 1.64496 1.64896 1.65556 1.65864 1.65992 1.66798 1.66972 1.67778 1.68361 1.68815 1.70104 1.70155 1.71122 1.71902 1.72117 1.72909 1.73151 1.73468 1.74480 1.75173 1.75680 1.76153 1.76310 1.77781 1.78606 1.79095 1.79814 1.80908 1.81102 1.82741 1.82892 1.84273 1.85581 1.86934 1.87287 1.88409 1.89078 1.89970 1.90477 1.91146 1.91425 1.92204 1.92736 1.92971 1.93550 1.93956 1.95229 1.95934 1.96527 1.96673 1.96944 1.98494 1.98578 1.99030 1.99800 2.00522 2.01735 2.02344 2.03623 2.04268 2.04487 2.05785 2.06404 2.07522 2.08065 2.08435 2.09677 2.10572 2.10750 2.11382 2.13325 2.14891 2.15745 2.16058 2.17308 2.17488 2.18867 2.19650 2.22104 2.23549 2.24893 2.26777 2.27803 2.29136 2.33170 2.33331 2.33852 2.35058 2.39967 2.40097 2.40395 2.40843 2.41360 2.42583 2.43130 2.45005 2.46631 2.47304 2.47796 2.48114 2.49353 2.49564 2.50031 2.51248 2.52514 2.52954 2.54019 2.55301 2.55772 2.58592 2.59959 2.60529 2.61303 2.61780 2.62551 2.63378 2.63766 2.64491 2.65465 2.65788 2.66863 2.67427 2.67818 2.69898 2.70358 2.70998 2.71499 2.71648 2.72972 2.73485 2.74302 2.74644 2.75021 2.76216 2.76426 2.77089 2.77669 2.78520 2.78949 2.79577 2.80729 2.80893 2.81694 2.83051 2.83483 2.84036 2.84856 2.85193 2.86299 2.87076 2.87653 2.89080 2.89470 2.90543 2.90708 2.92109 2.92557 2.93749 2.94613 2.95244 2.95554 2.96636 2.96914 2.98008 3.00517 3.02107 3.04785 3.05807 3.06762 3.07751 3.08234 3.09031 3.10256 3.12364 3.13197 3.14529 3.15121 3.15427 3.16188 3.17407 3.18613 3.19808 3.20845 3.23169 3.24698 3.29309 3.30865 3.32089 3.34667 3.36746 3.37057 3.37956 3.38635 3.41004 3.45428 3.49975 3.51554 3.53450 3.55142 3.58967 3.60828 3.61721 3.63478 3.66468 3.68257 3.69165 3.71070 3.72182 3.77765 3.78765 3.80102 3.82381 3.84166 3.85544 3.86299 3.87738 3.88581 3.98267 3.99593 4.01316 4.02403 4.02701 4.03346 4.06914 4.10115 4.13402 4.15292 4.15394 4.16800 4.17869 4.24236 4.26074 4.32289 4.33053 4.58084 4.58356 4.61038 4.83499 4.84666 5.11375 5.14836 5.16482 5.31520 5.39688 5.43846 5.64728 5.88204 5.90748 23.58158 23.62647 23.76389 23.78284 23.80428 23.86726 23.93746 23.94496 23.94540 23.95534 23.96242 23.97572 23.98861 23.99406 24.01264 24.06405 24.06510 24.08271 24.09046 24.17674 24.18659 24.36083 35.88815 49.92342 49.98238 50.03510 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 49 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.271922 -0.184699 0.003263 -0.234263 0.426194 0.528309 -0.135782 -0.819159 -0.456396 -0.413406 -0.577413 -0.798125 0.399192 0.695792 -0.536937 0.402907 -0.200478 -0.390209 -0.488060 -0.141961 -0.585942 -0.066465 0.221391 -0.131087 -0.120602 -0.107102 0.168322 0.145860 0.178595 0.150820 0.128706 0.151975 0.148991 0.126509 0.150715 0.149155 0.156104 0.143430 0.143696 0.248592 0.167485 0.150097 0.136889 0.132966 0.130732 0.149025 0.128564 0.130068 0.121818 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C C C C C C C C C C C C C C C C 0.271922 -0.184699 0.003263 -0.234263 0.426194 0.528309 0.032541 -0.343884 -0.026724 0.012973 -0.134183 -0.798125 0.647784 0.695792 -0.536937 0.570392 -0.050381 -0.390209 -0.351171 -0.008995 -0.585942 0.064267 0.370416 -0.002523 0.009466 0.014716 -0.00000 -5.94552027e-01 1.64378758e+00 3.72439455e-01 2.89681786e+02 -2.74920768e+01 3.03104904e+02 1.59742392e+00 -1.41046139e+01 2.06530831e+02 -0.0003 -0.0002 0.0004 0.5862 2.5370 4.2868 15.6969 19.2193 37.0883 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6193 19.1738 37.0869 41.6797 51.7601 71.0176 80.1941 89.5744 113.4311 138.5729 147.4780 162.3872 169.6706 174.8502 185.5414 196.4210 228.5275 237.2742 244.4877 250.4002 273.4101 294.7082 319.1023 336.8123 352.7993 377.8816 391.4875 403.8391 417.3992 422.5619 439.8031 452.6299 454.1336 483.5745 495.5132 511.8795 533.1365 581.2870 588.2952 629.2575 645.3177 647.5300 670.4494 684.2028 702.8040 706.3176 745.1733 769.8565 780.8965 798.2555 824.8995 840.0223 842.9950 857.4870 907.8077 916.6978 928.2642 937.3570 944.2174 965.9361 971.4315 981.0337 982.1036 986.6009 996.1569 998.4104 1005.1386 1015.0318 1017.5271 1026.3616 1042.9576 1044.9620 1053.4306 1061.9938 1102.4091 1110.5686 1136.6684 1140.7528 1155.0620 1173.5402 1186.9523 1191.9575 1193.6228 1199.0347 1212.6382 1233.0740 1270.3670 1294.3658 1303.1059 1324.3730 1327.8036 1343.2547 1350.8997 1354.6714 1366.5793 1411.7947 1419.0441 1425.4809 1431.7908 1451.0337 1469.4192 1480.9519 1485.3483 1485.8879 1493.0102 1497.7482 1508.8114 1510.5764 1517.0128 1523.1940 1524.8350 1534.1391 1624.8119 1626.2379 1641.5010 1645.6046 1767.1552 2362.6908 3020.3242 3024.3180 3025.9471 3031.5919 3048.0569 3072.2446 3078.1199 3084.1358 3089.0529 3110.0160 3125.5730 3151.7564 3164.5658 3166.2488 3168.1508 3173.1636 3175.5386 3187.4625 3191.8509 3195.5235 3198.1387 3200.3893 3203.1203 5.5590 4.7292 4.3259 3.5626 5.0010 5.8617 4.8212 5.6709 8.8500 2.9939 2.6879 1.3839 1.5070 2.1057 2.4785 1.8445 3.6281 2.7822 1.6371 3.0538 3.2535 2.8225 5.1073 4.4292 3.2523 4.9225 2.6968 2.6309 5.0256 2.9896 3.4026 3.2226 3.5300 4.3715 3.5641 2.9308 5.0368 7.7276 6.4958 6.3247 3.8103 5.7336 3.2853 5.8145 2.2061 2.3022 4.8812 2.0039 2.3755 4.9539 2.1123 1.2858 3.7454 4.9229 1.5802 1.5676 1.5786 2.4371 3.3947 4.1855 1.4275 1.5033 1.3825 1.3297 1.3248 1.2750 2.4337 5.9042 5.8912 1.5309 2.5111 2.2143 1.2694 2.4044 1.5061 1.6107 2.0896 1.8145 2.1258 1.8008 1.1430 3.3385 1.2570 1.1987 2.1691 3.1193 4.3714 3.0822 2.3867 1.8079 1.4539 1.4488 1.8736 2.5268 2.0074 1.3154 1.2244 1.2219 1.5101 1.5963 2.9375 1.0472 1.5916 1.3095 1.0474 1.0491 1.0500 1.0544 2.2040 2.3506 1.1590 1.0888 5.8651 5.7940 6.1754 5.6276 11.1223 12.6724 1.0399 1.0423 1.0422 1.0440 1.0808 1.1013 1.1005 1.0974 1.0957 1.1005 1.0967 1.0960 1.0858 1.0882 1.0924 1.0894 1.0876 1.0927 1.0919 1.0937 1.0969 1.0961 1.0914 0.0008 0.0010 0.0035 0.0036 0.0079 0.0174 0.0183 0.0268 0.0671 0.0339 0.0344 0.0215 0.0256 0.0379 0.0503 0.0419 0.1116 0.0923 0.0577 0.1128 0.1433 0.1444 0.3064 0.2960 0.2385 0.4141 0.2435 0.2528 0.5159 0.3145 0.3878 0.3890 0.4289 0.6023 0.5156 0.4525 0.8435 1.5384 1.3246 1.4755 0.9349 1.4164 0.8701 1.6037 0.6420 0.6767 1.5970 0.6997 0.8535 1.8599 0.8468 0.5346 1.5682 2.1327 0.7673 0.7761 0.8014 1.2616 1.7832 2.3009 0.7937 0.8524 0.7856 0.7626 0.7746 0.7488 1.4487 3.5840 3.5937 0.9502 1.6093 1.4246 0.8300 1.5977 1.0784 1.1704 1.5907 1.3912 1.6710 1.4612 0.9488 2.7946 1.0551 1.0154 1.8793 2.7943 4.1565 3.0425 2.3878 1.8683 1.5102 1.5402 2.0146 2.7320 2.2087 1.5448 1.4527 1.4629 1.8239 1.9802 3.7369 1.3532 2.0689 1.7034 1.3756 1.3866 1.4083 1.4176 2.9884 3.2132 1.5877 1.5098 9.1229 9.0281 9.8039 8.9789 20.4642 41.6795 5.5890 5.6171 5.6222 5.6531 5.9161 6.1245 6.1433 6.1499 6.1602 6.2714 6.3123 6.4145 6.4066 6.4277 6.4601 6.4627 6.4620 6.5408 6.5544 6.5800 6.6101 6.6148 6.5975 0.4336 0.5540 0.6324 0.5406 0.8453 0.2426 0.4478 1.7353 4.7446 0.2152 1.4165 0.1832 0.3398 0.7057 0.1962 0.4951 1.5779 4.0206 1.4693 2.0644 4.3975 2.6837 1.1304 6.8329 1.6446 1.0426 0.7549 0.5507 9.7983 0.2246 4.0464 0.9427 2.0598 6.6436 11.6625 4.6499 2.8926 0.5498 0.8264 0.1953 0.7848 1.0390 10.7534 1.9710 37.5311 20.3929 2.3430 36.8241 37.4072 11.5600 33.0340 2.3591 52.6213 17.7001 10.7886 11.1138 7.2905 3.6929 44.0946 8.2007 0.2777 5.2466 1.2650 2.0774 0.0889 0.1421 32.5732 2.6703 4.4229 13.4401 38.0145 6.8617 2.0075 230.0238 6.8387 7.7788 208.4686 14.0614 90.7488 4.9283 6.5312 39.8340 50.6701 2.5708 20.3443 109.5188 351.9673 1.0059 19.7916 5.2551 3.4285 10.0821 6.3346 0.4207 43.0454 0.3810 11.2554 4.5943 62.6002 65.7091 42.0993 0.6597 2.5308 3.7320 8.0951 9.1701 9.8019 1.7855 157.9840 18.4241 24.6613 2.9555 108.0697 15.7377 15.0239 17.8301 178.4189 3.2396 6.1202 36.3756 49.3982 42.2880 21.0068 3.9730 38.8624 1.4804 28.4633 25.7010 23.8775 2.8301 1.1871 2.1601 7.4517 8.6896 6.0071 15.9844 2.0189 5.0921 1.5396 4.2188 3.8130 -0.00 0.00 0.04 -0.00 -0.11 -0.01 -0.09 0.00 -0.07 0.03 0.03 0.24 0.06 0.02 -0.06 0.02 0.05 -0.07 -0.01 -0.00 -0.04 0.13 -0.02 -0.06 0.06 0.04 -0.08 -0.02 0.11 -0.10 0.04 0.06 -0.08 -0.01 -0.05 -0.00 -0.00 -0.03 0.07 -0.00 -0.01 -0.00 0.01 0.00 0.17 -0.05 -0.01 0.00 0.04 0.00 -0.09 -0.04 0.00 -0.07 0.04 0.02 -0.17 0.00 0.02 -0.16 -0.06 -0.01 0.02 -0.12 0.01 0.06 0.02 -0.04 0.05 -0.09 -0.01 0.15 0.05 -0.05 0.13 -0.01 -0.03 0.18 -0.04 0.01 -0.03 0.16 -0.00 -0.10 0.13 -0.05 -0.04 0.13 -0.05 -0.04 0.01 0.07 -0.08 0.07 0.00 -0.06 0.10 0.07 -0.11 -0.04 0.11 -0.09 0.02 0.15 -0.12 -0.06 0.13 -0.09 0.06 0.02 -0.07 0.00 0.07 -0.08 0.06 0.08 -0.10 -0.01 -0.11 0.07 -0.08 -0.02 0.07 0.08 0.00 -0.09 0.08 0.02 -0.23 0.00 0.02 -0.22 -0.19 0.03 0.04 0.07 -0.05 0.01 -0.14 0.01 0.18 0.11 -0.07 0.15 0.01 -0.04 0.24 -0.02 -0.10 -0.03 -0.01 -0.06 -0.02 -0.10 -0.02 -0.12 0.07 -0.06 -0.06 0.09 -0.03 0.05 0.03 0.04 -0.01 -0.00 -0.07 -0.01 0.15 -0.02 0.09 0.13 -0.07 0.08 -0.00 0.07 -0.03 0.02 0.12 -0.02 -0.01 -0.08 -0.02 0.00 -0.06 -0.03 -0.03 -0.02 0.00 0.04 -0.06 -0.04 -0.04 -0.04 -0.08 -0.06 0.05 0.13 -0.08 0.00 -0.04 -0.10 0.10 0.18 -0.11 0.07 0.09 -0.05 0.01 -0.07 -0.04 0.04 -0.04 -0.01 0.02 -0.05 0.01 0.07 0.01 0.05 0.05 -0.00 0.05 0.08 0.02 -0.03 -0.11 -0.02 0.20 0.03 0.12 0.18 -0.09 0.11 0.12 0.00 0.06 0.08 -0.09 0.05 0.16 -0.15 0.11 0.19 -0.02 0.11 -0.01 0.01 -0.02 0.04 0.13 -0.01 -0.06 0.09 -0.07 0.04 0.10 -0.01 -0.04 0.14 -0.06 0.06 0.18 -0.00 0.01 -0.05 -0.03 -0.01 -0.09 -0.18 -0.06 0.07 0.20 -0.13 0.15 0.28 -0.14 0.11 0.12 -0.07 0.03 -0.05 -0.02 -0.00 -0.07 0.02 0.09 0.03 0.08 0.05 0.01 0.10 0.10 0.06 -0.00 0.01 0.01 0.01 0.01 0.01 -0.03 -0.02 -0.12 -0.00 0.02 0.10 -0.07 -0.02 -0.02 -0.02 -0.06 -0.00 -0.01 0.00 0.01 -0.10 -0.01 -0.02 -0.11 -0.01 -0.03 -0.01 -0.10 -0.00 -0.01 -0.10 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.00 -0.02 -0.01 0.01 0.06 -0.00 -0.02 -0.09 -0.02 0.03 0.03 -0.01 -0.01 -0.08 -0.03 0.04 0.02 -0.02 0.03 -0.03 0.03 0.01 -0.04 0.15 0.15 0.06 -0.04 -0.10 -0.08 0.20 0.17 0.13 0.01 -0.08 -0.01 0.13 0.05 0.09 -0.00 0.02 0.01 -0.14 -0.05 -0.05 -0.13 0.05 -0.02 -0.05 -0.01 -0.01 -0.08 -0.01 -0.02 -0.13 0.04 -0.03 -0.15 -0.05 -0.04 -0.02 -0.07 -0.00 -0.04 -0.13 -0.02 0.03 -0.11 0.01 -0.01 -0.06 -0.00 0.05 -0.11 0.01 -0.04 -0.14 -0.01 -0.02 -0.04 0.02 0.01 -0.04 -0.12 -0.02 0.04 0.08 -0.04 0.06 0.06 -0.03 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Gaussian 16 22-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H23NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=readoutput=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 0 326.24029999999976 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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 Fenpropathrin CONF10 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 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 736 A 710 A 710 1120 736 93 93 2314.7983240848 49 49 49 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 -0.0567435596 0.000000 2.264114 0.000000 5.169731 5.135398 0.000000 3.348048 4.909860 7.194288 0.000000 3.652798 3.157697 5.940708 6.929492 0.000000 3.751002 3.136436 7.083325 6.686324 1.507333 0.000000 2.325550 2.414808 5.973444 5.460075 1.549058 1.539631 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5.933229 4.704851 1.393454 0.000000 4.872458 5.190680 2.434733 7.525692 4.639015 6.017272 4.973772 4.190541 4.525839 7.079804 6.883547 4.864374 5.262766 4.363205 6.494416 3.263623 5.014319 2.884002 4.778874 3.801292 1.395621 2.424148 0.000000 6.667706 6.030902 3.643920 9.636019 5.141886 6.558514 6.089760 4.035033 5.114094 7.719868 7.058091 6.110033 7.103996 6.413589 8.513737 5.078209 7.293306 4.748849 7.059869 5.879018 2.406243 1.392553 2.791494 0.000000 5.561071 5.739279 3.688602 8.479127 4.379134 5.864398 5.080367 3.971470 3.903819 6.776807 6.825746 5.342578 6.221739 5.536245 7.452551 4.475976 6.278916 4.256198 6.128099 5.188496 2.405193 2.786629 1.393479 2.408424 0.000000 6.427788 6.140338 4.165737 9.489705 4.651847 6.147806 5.656197 3.893059 4.249437 7.116099 6.915569 5.950700 7.081615 6.462194 8.411039 5.259880 7.315469 5.030142 7.150492 6.087073 2.785705 2.419873 2.422695 1.394870 1.393994 0.000000 2.369254 3.277468 6.344694 5.235839 2.233721 2.233721 1.082984 3.523871 2.696065 2.695296 3.535147 2.134509 3.816189 4.577542 4.470143 4.667467 5.641473 5.770521 6.595399 6.658660 5.846951 6.546130 5.133619 6.607082 5.221736 5.992712 0.000000 5.277236 4.035538 5.905426 8.566999 2.147329 3.096220 3.531447 1.094746 2.773408 4.209389 3.346273 4.101443 6.224745 6.465092 7.509368 5.586917 7.773826 6.264989 8.270388 7.610687 4.928144 4.583388 4.823425 4.078769 4.344828 3.947214 4.355483 0.000000 4.234519 3.415462 4.247441 7.514953 2.156348 3.501987 3.117423 1.093237 2.714364 4.767632 4.075747 3.348178 5.047676 4.988919 6.410635 3.997453 6.219789 4.565413 6.596151 5.888628 3.282746 3.258017 3.143257 3.082237 2.960753 2.933046 3.818224 1.763648 0.000000 4.045642 2.391740 5.124656 7.164347 2.193616 2.821166 2.838744 1.086425 3.478959 4.297053 2.750344 2.794323 4.768499 5.122031 6.084691 4.347997 6.493038 5.245365 7.118499 6.593711 4.512218 4.417378 4.653322 4.465339 4.697648 4.609720 3.859564 1.768682 1.762621 0.000000 4.599162 5.014470 7.041879 7.591353 2.195461 2.826374 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9.425088 6.749432 8.397319 7.871859 6.502129 3.951500 7.605053 7.057815 4.970633 0.000000 4.462284 5.242756 2.689823 6.839187 4.884041 6.149534 4.917733 4.720332 4.747560 7.121902 7.119045 4.751044 4.801042 3.826083 5.882880 2.991863 4.292407 2.637423 4.063527 3.285829 2.152695 3.402924 1.082656 3.874129 2.158081 3.406377 4.887374 5.483561 3.774043 5.150886 5.171860 3.809970 5.525139 6.790134 7.780722 7.838130 6.790041 7.825903 7.786020 5.417553 3.200047 5.198305 4.864810 3.658296 4.282732 0.000000 7.526552 6.645481 4.506129 10.537259 5.702679 7.057810 6.785171 4.466739 5.705410 8.212067 7.409190 6.839873 7.964968 7.338853 9.400855 5.984906 8.260190 5.678318 8.030292 6.822011 3.386550 2.144029 3.875494 1.084021 3.393286 2.153495 7.385078 4.270161 3.678171 4.839801 6.723231 5.067196 5.618037 8.321299 8.291334 9.148892 6.886006 8.450831 7.476940 7.934182 5.359224 9.297491 8.936791 6.894777 2.493172 4.958119 0.000000 5.712941 6.178559 4.570363 8.591127 4.437361 5.881762 5.105645 4.375478 3.631859 6.575689 7.023107 5.589343 6.526026 5.936058 7.635030 5.060943 6.613353 4.934616 6.526331 5.736934 3.385335 3.870746 2.142744 3.393386 1.084155 2.152566 5.044891 4.725658 3.506104 5.227947 4.110356 2.542408 4.041574 6.130323 6.951206 7.513309 6.935542 7.892983 7.400316 7.067507 4.825743 7.442854 7.309229 5.997901 4.953441 2.476279 4.293069 0.000000 7.144525 6.821877 5.248958 10.296968 4.896994 6.366234 6.080323 4.237698 4.258804 7.176061 7.167028 6.584872 7.928589 7.413247 9.233758 6.257125 8.293488 6.093131 8.170075 7.137884 3.869142 3.401803 3.403592 2.155150 2.153795 1.083439 6.383542 4.046040 3.455028 5.076381 5.103933 3.465441 4.094993 7.003486 7.231443 8.214399 6.979978 8.204567 7.232912 8.174887 5.710322 9.233260 9.039960 7.296489 4.309666 4.301394 2.485275 2.483230 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4049,-2.1419,.3652;-1.1589,-1.3287,-1.6087;2.954,1.6252,-.754;1.0002,-5.1753,.5473;-2.8095,.6059,.2631;-3.7606,-.5194,-.0553;-2.3442,-.8607,.4424;-2.2169,1.4552,-.8504;-2.9667,1.4085,1.5462;-4.89,-.8583,.9084;-4.1615,-.8039,-1.4944;-1.2979,-1.4402,-.4119;.7326,-2.7195,-.3174;1.97,-1.8586,-.1084;.8743,-4.0923,.1759;1.8965,-.5238,-.5118;3.1503,-2.3537,.4466;2.9951,.3085,-.3341;4.2535,-1.5117,.5915;4.1824,-.1756,.2087;1.951,2.4475,-.2752;1.5182,3.4672,-1.1206;1.4337,2.3233,1.015;.5633,4.3738,-.6672;.4801,3.239,1.4554;.04,4.2654,.6212;-2.2756,-1.1964,1.4698;-2.9064,2.2715,-1.0888;-1.2776,1.9062,-.5194;-2.0177,.8982,-1.7617;-3.291,.8078,2.3955;-2.0135,1.8734,1.8089;-3.6986,2.21,1.4002;-4.6089,-.7595,1.9566;-5.7495,-.2049,.7267;-5.2167,-1.8902,.7506;-3.3584,-.6488,-2.2083;-4.4909,-1.8427,-1.5912;-5.0043,-.1609,-1.7683;.4989,-2.7643,-1.3859;.9968,-.126,-.9631;3.2138,-3.3872,.764;5.1706,-1.8994,1.0193;5.023,.497,.3249;1.9376,3.5344,-2.1168;1.7779,1.5273,1.6631;.225,5.1649,-1.3267;.0862,3.1498,2.4615;-.7049,4.9707,.9699; 0.2192216 0.1962061 0.1162732 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= 710 RedAO= T EigKep= 1.29D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 9.02D-07 NBFU= 707 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.93549990600 -1132.93549990604 -0.000000000039 -1132.93549991 2 1.128083568024e+03 -7.265710247655e+03 2.689949599199e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 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. PT644.300S 2024-10-22T20:18:58.000 -19.18850 -19.17585 -19.12899 -14.32950 -10.32105 -10.29207 -10.25414 -10.25199 -10.22416 -10.21517 -10.20893 -10.20774 -10.19831 -10.19723 -10.19511 -10.19387 -10.19362 -10.19237 -10.19131 -10.18949 -10.18706 -10.18511 -10.17345 -10.17310 -10.16454 -10.16322 -1.12729 -1.09641 -1.04360 -0.92826 -0.89725 -0.88808 -0.87082 -0.82024 -0.78135 -0.76713 -0.76625 -0.76291 -0.74493 -0.72619 -0.71247 -0.68556 -0.66247 -0.65451 -0.63194 -0.62690 -0.60929 -0.58269 -0.57104 -0.53874 -0.53147 -0.52439 -0.52337 -0.50624 -0.49693 -0.48990 -0.48911 -0.48223 -0.47790 -0.46713 -0.46024 -0.45713 -0.44550 -0.44248 -0.42786 -0.42711 -0.42111 -0.41159 -0.40629 -0.40486 -0.40074 -0.39462 -0.39208 -0.39022 -0.38622 -0.38391 -0.38054 -0.38040 -0.37767 -0.37639 -0.36197 -0.35741 -0.35318 -0.34263 -0.33985 -0.32778 -0.30033 -0.29141 -0.28689 -0.27883 -0.27230 -0.26982 -0.24237 -0.04848 -0.03311 -0.02799 -0.02443 -0.01707 -0.01008 0.00262 0.00366 0.00514 0.01037 0.01635 0.01787 0.02305 0.02485 0.02836 0.02967 0.03600 0.03787 0.04503 0.04706 0.04829 0.04995 0.05539 0.05736 0.06382 0.06658 0.07081 0.07516 0.07869 0.07983 0.08363 0.08491 0.08870 0.09048 0.09425 0.09839 0.10311 0.10484 0.10744 0.10804 0.11333 0.11425 0.11808 0.11921 0.12183 0.12338 0.12673 0.13261 0.13386 0.13787 0.13815 0.14090 0.14219 0.14439 0.14695 0.14823 0.15188 0.15724 0.15737 0.15806 0.16113 0.16471 0.16649 0.17134 0.17252 0.17628 0.18046 0.18351 0.18578 0.18629 0.18900 0.19249 0.19264 0.19456 0.19862 0.20000 0.20324 0.20581 0.20788 0.20906 0.21196 0.21476 0.21517 0.21816 0.22069 0.22252 0.22615 0.22742 0.22886 0.23049 0.23441 0.23587 0.24031 0.24151 0.24284 0.24501 0.24597 0.25004 0.25306 0.25367 0.25702 0.25871 0.26190 0.26351 0.26457 0.26809 0.26997 0.27400 0.27491 0.27618 0.28046 0.28108 0.28294 0.28609 0.28735 0.29311 0.29743 0.30180 0.30410 0.30495 0.30663 0.31128 0.31373 0.32002 0.32196 0.32544 0.32770 0.33100 0.33338 0.33900 0.34491 0.34679 0.34907 0.35138 0.35282 0.35690 0.36834 0.37161 0.37290 0.37528 0.38141 0.38572 0.39044 0.39105 0.39509 0.39918 0.40364 0.41430 0.41968 0.42692 0.43076 0.43603 0.44394 0.45284 0.46128 0.46527 0.48341 0.49031 0.49599 0.50391 0.50875 0.51356 0.51750 0.52399 0.53073 0.53707 0.54332 0.54859 0.55319 0.55904 0.56466 0.56556 0.57059 0.57203 0.57478 0.57918 0.58204 0.58826 0.59099 0.59539 0.60122 0.60800 0.61111 0.61698 0.61980 0.62631 0.62796 0.63433 0.63542 0.63955 0.64679 0.64840 0.65572 0.65727 0.66123 0.66559 0.66760 0.67189 0.67467 0.67829 0.68052 0.68638 0.68939 0.69124 0.69578 0.69729 0.69789 0.70227 0.70997 0.71193 0.71904 0.72218 0.72845 0.73767 0.74008 0.74168 0.74466 0.74696 0.75107 0.75237 0.75995 0.76072 0.76337 0.77903 0.78096 0.78285 0.79186 0.79733 0.80056 0.81093 0.81167 0.81611 0.82134 0.82953 0.83297 0.83946 0.84312 0.84886 0.85420 0.85628 0.85849 0.87219 0.87986 0.88693 0.89015 0.90158 0.90744 0.91007 0.91921 0.92394 0.93752 0.93968 0.94420 0.95223 0.95958 0.96413 0.96924 0.97653 0.98770 1.00409 1.00560 1.00975 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1.95934 1.96527 1.96673 1.96944 1.98494 1.98578 1.99030 1.99800 2.00522 2.01735 2.02344 2.03623 2.04268 2.04487 2.05785 2.06404 2.07522 2.08065 2.08435 2.09677 2.10572 2.10750 2.11382 2.13325 2.14891 2.15745 2.16058 2.17308 2.17488 2.18867 2.19650 2.22104 2.23549 2.24893 2.26777 2.27803 2.29136 2.33170 2.33331 2.33852 2.35058 2.39967 2.40097 2.40395 2.40843 2.41360 2.42583 2.43130 2.45005 2.46631 2.47304 2.47796 2.48114 2.49353 2.49564 2.50031 2.51248 2.52514 2.52954 2.54019 2.55301 2.55772 2.58592 2.59959 2.60529 2.61303 2.61780 2.62551 2.63378 2.63766 2.64491 2.65465 2.65788 2.66863 2.67427 2.67818 2.69898 2.70358 2.70998 2.71499 2.71648 2.72972 2.73485 2.74302 2.74644 2.75021 2.76216 2.76426 2.77089 2.77669 2.78520 2.78949 2.79577 2.80729 2.80893 2.81694 2.83051 2.83483 2.84036 2.84856 2.85193 2.86299 2.87076 2.87653 2.89080 2.89470 2.90543 2.90708 2.92109 2.92557 2.93749 2.94613 2.95244 2.95554 2.96636 2.96914 2.98008 3.00517 3.02107 3.04785 3.05807 3.06762 3.07751 3.08234 3.09031 3.10256 3.12364 3.13197 3.14529 3.15121 3.15427 3.16188 3.17407 3.18613 3.19808 3.20845 3.23169 3.24698 3.29309 3.30865 3.32089 3.34667 3.36746 3.37057 3.37956 3.38635 3.41004 3.45428 3.49975 3.51554 3.53450 3.55142 3.58967 3.60828 3.61721 3.63478 3.66468 3.68257 3.69165 3.71070 3.72182 3.77765 3.78765 3.80102 3.82381 3.84166 3.85544 3.86299 3.87738 3.88581 3.98267 3.99593 4.01316 4.02403 4.02701 4.03346 4.06914 4.10115 4.13402 4.15292 4.15394 4.16800 4.17869 4.24236 4.26074 4.32289 4.33053 4.58084 4.58356 4.61038 4.83499 4.84666 5.11375 5.14836 5.16482 5.31520 5.39688 5.43846 5.64728 5.88204 5.90748 23.58158 23.62647 23.76389 23.78284 23.80428 23.86726 23.93746 23.94496 23.94540 23.95534 23.96242 23.97572 23.98861 23.99406 24.01264 24.06405 24.06510 24.08271 24.09046 24.17674 24.18659 24.36083 35.88815 49.92342 49.98238 50.03510 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 49 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.271922 -0.184699 0.003263 -0.234263 0.426194 0.528309 -0.135781 -0.819159 -0.456396 -0.413406 -0.577413 -0.798125 0.399192 0.695792 -0.536937 0.402907 -0.200478 -0.390209 -0.488060 -0.141961 -0.585942 -0.066465 0.221391 -0.131087 -0.120602 -0.107102 0.168322 0.145860 0.178595 0.150820 0.128706 0.151975 0.148991 0.126509 0.150715 0.149155 0.156104 0.143430 0.143696 0.248592 0.167485 0.150097 0.136889 0.132966 0.130732 0.149025 0.128564 0.130068 0.121818 -0.00000 -1.5112 4.1781 0.9466 4.5427 -141.8278 -175.3560 -155.9259 -3.4476 -0.6399 2.4798 15.8754 -17.6528 1.7774 -3.4476 -0.6399 2.4798 1.6582 173.6774 0.4315 -43.1410 -24.4938 21.4409 -4.5195 14.2019 -40.9575 -3.0946 -6183.7805 -6524.7017 -933.6582 -58.1091 103.2816 74.4099 74.8346 -32.3476 -11.3714 -2044.0380 -1269.8706 -1077.6955 -32.7419 -39.0809 9.8626 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2024-10-22T00:00:00.000 0 Wavefunction Fenpropathrin CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1132.9354999 RMSD=7.759e-09 Dipole=0.9568399,-1.4766499,0.313374 Quadrupole=11.5342771,-12.6811242,1.1468472,3.4235021,1.3530397,-2.3904782 PG=C01 [X(C22H23N1O3)] 0 -0.0339334423 2.1578610675 0.4150203546 0 0.9405487977 1.6578874995 -1.5665505111 0 -2.3773082604 -2.2228020081 -1.0148409652 0 -2.1207933254 4.7611875178 0.6927506493 0 2.9541099628 0.0618614694 0.2690201575 0 3.6197956679 1.3951723378 0.0427490488 0 2.150733632 1.3655559215 0.5025777371 0 2.6074682199 -0.8382480044 -0.9065566901 0 3.2641803792 -0.7528929876 1.516185464 0 4.6122801818 1.9345381985 1.0640987684 0 3.9782467265 1.8470849231 -1.364387821 0 1.0190064913 1.7307532715 -0.3613020884 0 -1.2582295598 2.4900228161 -0.2810003628 0 -2.2617284612 1.3521886174 -0.1616997815 0 -1.7329075286 3.7609338278 0.2735057357 0 -1.8644542267 0.0970932986 -0.627294805 0 -3.53926203 1.5239575822 0.3717917601 0 -2.7392026689 -0.9785851797 -0.5325936609 0 -4.4153260515 0.4397283825 0.4331077521 0 -4.0206425667 -0.8183935117 -0.0119865679 0 -1.2206457844 -2.8124296217 -0.5394672473 0 -0.5377515248 -3.6523421137 -1.4169155837 0 -0.7802367069 -2.643698667 0.7740503102 0 0.5926739918 -4.3336304441 -0.9728567529 0 0.3514463239 -3.3333499639 1.2047005822 0 1.042810192 -4.1786359665 0.3382557789 0 1.978755595 1.6168729434 1.5418644702 0 3.4762161159 -1.4549032691 -1.1585129933 0 1.7934295721 -1.5151929388 -0.6340615722 0 2.3052813142 -0.2927997429 -1.7962131295 0 3.4156640334 -0.1420830729 2.4057057038 0 2.4416420982 -1.4428182503 1.7192770621 0 4.1682765086 -1.3505131207 1.3587703025 0 4.3361109976 1.7130984079 2.0946968455 0 5.6062890878 1.5125816442 0.8832201763 0 4.6895300338 3.0215672336 0.9697839886 0 3.2529024647 1.5485368594 -2.1149918831 0 4.0549285585 2.9379944576 -1.3973194817 0 4.9558075591 1.4365784997 -1.6373697074 0 -1.0148075257 2.649037152 -1.3363831101 0 -0.8850990085 -0.052077177 -1.0631321868 0 -3.8533847864 2.4940141831 0.7370653256 0 -5.4085857214 0.5762568835 0.8443659413 0 -4.6810042901 -1.6750908409 0.0389447498 0 -0.9041140977 -3.7594333753 -2.4304294072 0 -1.3191551749 -1.9888458267 1.4470123755 0 1.1250008921 -4.9844156864 -1.6571148946 0 0.6875688015 -3.2114501357 2.2282015505 0 1.924273807 -4.7079627082 0.6798340189 Gaussian 16 22-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H23NO3)] 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0339,2.1579,.415;.9405,1.6579,-1.5666;-2.3773,-2.2228,-1.0148;-2.1208,4.7612,.6928;2.9541,.0619,.269;3.6198,1.3952,.0427;2.1507,1.3656,.5026;2.6075,-.8382,-.9066;3.2642,-.7529,1.5162;4.6123,1.9345,1.0641;3.9782,1.8471,-1.3644;1.019,1.7308,-.3613;-1.2582,2.49,-.281;-2.2617,1.3522,-.1617;-1.7329,3.7609,.2735;-1.8645,.0971,-.6273;-3.5393,1.524,.3718;-2.7392,-.9786,-.5326;-4.4153,.4397,.4331;-4.0206,-.8184,-.012;-1.2206,-2.8124,-.5395;-.5378,-3.6523,-1.4169;-.7802,-2.6437,.7741;.5927,-4.3336,-.9729;.3514,-3.3333,1.2047;1.0428,-4.1786,.3383;1.9788,1.6169,1.5419;3.4762,-1.4549,-1.1585;1.7934,-1.5152,-.6341;2.3053,-.2928,-1.7962;3.4157,-.1421,2.4057;2.4416,-1.4428,1.7193;4.1683,-1.3505,1.3588;4.3361,1.7131,2.0947;5.6063,1.5126,.8832;4.6895,3.0216,.9698;3.2529,1.5485,-2.115;4.0549,2.938,-1.3973;4.9558,1.4366,-1.6374;-1.0148,2.649,-1.3364;-.8851,-.0521,-1.0631;-3.8534,2.494,.7371;-5.4086,.5763,.8444;-4.681,-1.6751,.0389;-.9041,-3.7594,-2.4304;-1.3192,-1.9888,1.447;1.125,-4.9844,-1.6571;.6876,-3.2115,2.2282;1.9243,-4.708,.6798; 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 Fenpropathrin CONF10 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 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 736 A 710 A 710 1120 736 93 93 2314.7983240848 49 49 49 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 -0.0567435596 0.000000 2.264114 0.000000 5.169731 5.135398 0.000000 3.348048 4.909860 7.194288 0.000000 3.652798 3.157697 5.940708 6.929492 0.000000 3.751002 3.136436 7.083325 6.686324 1.507333 0.000000 2.325550 2.414808 5.973444 5.460075 1.549058 1.539631 0.000000 4.207165 3.073256 5.174622 7.501195 1.520638 2.629478 2.655375 0.000000 4.534601 4.551306 6.355558 7.751198 1.521640 2.629004 2.599036 2.511620 0.000000 4.696645 4.525314 8.394034 7.311780 2.624614 1.522858 2.588099 3.948556 3.040402 0.000000 4.400053 3.050291 7.555081 7.065557 2.627527 1.520772 2.656546 3.049534 3.945564 2.511413 0.000000 1.376147 1.209995 5.252872 4.489198 2.631944 2.653295 1.469852 3.069248 3.838524 3.871035 3.126790 0.000000 1.446954 2.679499 4.899140 2.617326 4.893086 5.009854 3.674160 5.139292 5.847954 6.048201 5.385887 2.401821 0.000000 2.438193 3.510219 3.677195 3.517275 5.390309 5.885233 4.462204 5.390909 6.146734 7.006690 6.374062 3.308531 1.521811 0.000000 2.340167 3.867296 6.154688 1.151837 5.970870 5.856749 4.568695 6.433031 6.847611 6.649975 6.242019 3.478167 1.465609 2.504218 0.000000 2.946861 3.344596 2.407307 4.854071 4.901345 5.675470 4.359741 4.577220 5.623155 6.941549 6.143528 3.324747 2.492697 1.396377 3.775245 0.000000 3.562447 4.883013 4.160660 3.548905 6.656738 7.167772 5.693702 6.707942 7.265020 8.191185 7.722154 4.621472 2.561743 1.395066 2.876915 2.416422 0.000000 4.248970 4.643342 1.382608 5.901601 5.842852 6.811946 5.520693 5.361570 6.347365 8.067219 7.334877 4.636161 3.779924 2.407914 4.911768 1.389690 2.778620 0.000000 4.706263 5.845335 3.652279 4.899725 7.380941 8.101138 6.631374 7.262752 7.846669 9.172256 8.698489 5.641791 3.831568 2.413372 4.272148 2.783667 1.395278 2.398663 0.000000 4.993423 5.758651 2.382987 5.936144 7.035694 7.954820 6.566605 6.688236 7.443672 9.124908 8.539086 5.658466 4.318439 2.797788 5.126936 2.421956 2.421905 1.392401 1.391673 0.000000 5.198377 5.070443 1.382573 7.725821 5.132620 6.439935 5.468786 4.322801 5.346126 7.689483 7.029940 5.068362 5.308881 4.309363 6.643225 2.981196 5.001063 2.380976 4.661375 3.477700 0.000000 6.112960 5.514191 2.364153 8.817267 5.369431 6.700240 6.007637 4.251117 5.609329 7.993215 7.116228 5.702239 6.287928 5.439944 7.696920 4.054862 6.245208 3.574547 5.933229 4.704851 1.393454 0.000000 4.872458 5.190680 2.434733 7.525692 4.639015 6.017272 4.973772 4.190541 4.525839 7.079804 6.883547 4.864374 5.262766 4.363205 6.494416 3.263623 5.014319 2.884002 4.778874 3.801292 1.395621 2.424148 0.000000 6.667706 6.030902 3.643920 9.636019 5.141886 6.558514 6.089760 4.035033 5.114094 7.719868 7.058091 6.110033 7.103996 6.413589 8.513737 5.078209 7.293306 4.748849 7.059869 5.879018 2.406243 1.392553 2.791494 0.000000 5.561071 5.739279 3.688602 8.479127 4.379134 5.864398 5.080367 3.971470 3.903819 6.776807 6.825746 5.342578 6.221739 5.536245 7.452551 4.475976 6.278916 4.256198 6.128099 5.188496 2.405193 2.786629 1.393479 2.408424 0.000000 6.427788 6.140338 4.165737 9.489705 4.651847 6.147806 5.656197 3.893059 4.249437 7.116099 6.915569 5.950700 7.081615 6.462194 8.411039 5.259880 7.315469 5.030142 7.150492 6.087073 2.785705 2.419873 2.422695 1.394870 1.393994 0.000000 2.369254 3.277468 6.344694 5.235839 2.233721 2.233721 1.082984 3.523871 2.696065 2.695296 3.535147 2.134509 3.816189 4.577542 4.470143 4.667467 5.641473 5.770521 6.595399 6.658660 5.846951 6.546130 5.133619 6.607082 5.221736 5.992712 0.000000 5.277236 4.035538 5.905426 8.566999 2.147329 3.096220 3.531447 1.094746 2.773408 4.209389 3.346273 4.101443 6.224745 6.465092 7.509368 5.586917 7.773826 6.264989 8.270388 7.610687 4.928144 4.583388 4.823425 4.078769 4.344828 3.947214 4.355483 0.000000 4.234519 3.415462 4.247441 7.514953 2.156348 3.501987 3.117423 1.093237 2.714364 4.767632 4.075747 3.348178 5.047676 4.988919 6.410635 3.997453 6.219789 4.565413 6.596151 5.888628 3.282746 3.258017 3.143257 3.082237 2.960753 2.933046 3.818224 1.763648 0.000000 4.045642 2.391740 5.124656 7.164347 2.193616 2.821166 2.838744 1.086425 3.478959 4.297053 2.750344 2.794323 4.768499 5.122031 6.084691 4.347997 6.493038 5.245365 7.118499 6.593711 4.512218 4.417378 4.653322 4.465339 4.697648 4.609720 3.859564 1.768682 1.762621 0.000000 4.599162 5.014470 7.041879 7.591353 2.195461 2.826374 2.737685 3.479786 1.089625 2.746663 4.299639 4.111911 5.999304 6.407590 6.803500 6.093927 7.435287 6.871370 8.096546 7.848649 6.107386 6.524097 5.150336 6.078900 4.584324 5.118451 2.429990 3.798792 3.709078 4.348768 0.000000 4.560093 4.760706 5.595182 7.769122 2.151727 3.500426 3.074402 2.699631 1.092617 4.067858 4.763781 4.052685 5.758246 5.785485 6.826138 5.140058 6.810924 5.668120 7.226080 6.719249 4.515541 4.857416 3.565960 4.361544 2.864929 3.368776 3.099589 3.058131 2.442052 3.701325 1.764034 0.000000 5.554991 5.293978 7.017093 8.794820 2.157906 3.093789 3.490068 2.798257 1.095134 3.327992 4.204323 4.729773 6.847301 7.138725 7.882174 6.514128 8.285099 7.171392 8.817032 8.319887 5.897541 5.928705 5.148010 5.207726 4.303902 4.336850 3.692276 2.612769 3.104577 3.813585 1.767145 1.766282 0.000000 4.702809 4.993758 8.380366 7.276532 2.823049 2.196514 2.726078 4.301755 2.750423 1.089696 3.480127 4.127399 6.127332 6.982340 6.659080 6.961876 8.063850 8.012982 8.998333 8.982310 7.635232 8.054434 6.848562 7.745072 6.491247 6.974486 2.423223 4.621583 4.932871 4.825669 2.094194 3.699968 3.155229 0.000000 5.696289 5.271776 9.016294 8.384362 3.084783 2.160170 3.479564 4.209825 3.319412 1.094906 2.795381 4.758108 7.030819 7.938721 7.700042 7.752243 9.159847 8.823700 10.088924 9.945484 8.205900 8.349629 7.620649 7.922093 7.155402 7.315209 3.688318 4.184716 5.099751 4.619028 3.139222 4.410031 3.239034 1.766702 0.000000 4.833721 4.727312 9.021217 7.034453 3.501801 2.156127 3.066943 4.770095 4.071453 1.093844 2.708079 4.112266 6.101053 7.237892 6.502244 7.352409 8.385311 8.569972 9.479046 9.569550 8.440589 8.806922 7.877303 8.640429 7.697995 8.095698 3.106242 5.102996 5.616219 4.931573 3.700444 5.054253 4.420193 1.761370 1.767761 0.000000 4.192318 2.379018 6.865319 6.861570 2.825419 2.194078 2.846037 2.752025 4.299088 3.479012 1.085662 2.845860 4.959862 5.853636 5.954656 5.523339 7.233132 6.692956 8.156224 7.932808 6.443054 6.473447 6.495199 6.556003 6.578117 6.610858 3.873076 3.159964 3.702655 2.095263 4.829223 4.930311 4.616213 4.349931 3.811692 3.708040 0.000000 4.540041 3.371450 8.255530 6.769931 3.501518 2.154864 3.115787 4.073818 4.768275 2.715906 1.094097 3.427475 5.447614 6.628853 6.080126 6.610806 7.924707 7.889713 9.018703 9.013570 7.850794 8.032785 7.697335 8.064980 7.734084 7.920322 3.833361 4.437284 5.052506 3.695729 4.935437 5.613144 5.099037 3.711282 3.104735 2.452118 1.757524 0.000000 5.443351 4.021977 8.219075 8.158478 3.087226 2.146961 3.528861 3.350167 4.195271 2.768376 1.094833 4.148890 6.446995 7.367330 7.334370 7.023563 8.729867 8.140438 9.648768 9.396990 7.576809 7.491656 7.440821 7.264559 7.213163 7.123572 4.359229 3.283163 4.440745 3.168796 4.605505 5.087144 4.167126 3.793258 2.604280 3.062735 1.772158 1.767330 0.000000 2.066587 2.204262 5.068986 3.130777 5.002310 4.995371 3.879401 5.046463 6.166037 6.159297 5.057124 2.435247 1.094702 2.148606 2.084160 2.781568 3.249082 4.096249 4.424440 4.776206 5.523139 6.319925 5.702807 7.174524 6.641740 7.324980 4.279146 6.086317 5.071515 4.459690 6.436044 6.166635 7.079874 6.425000 7.075104 6.164142 4.475565 5.078330 6.099909 0.000000 2.791638 2.551548 2.634590 5.270444 4.065358 4.859175 3.698298 3.583379 4.935640 6.220364 5.229694 2.701234 2.685746 2.163250 4.128490 1.082286 3.404038 2.139530 3.865632 3.394670 2.829552 3.634243 3.178480 4.530305 4.175986 4.765418 4.215811 4.582367 3.082097 3.282359 5.526075 4.554467 5.752230 6.352068 6.955183 6.682554 4.559762 5.784123 6.054918 2.717997 0.000000 3.847716 5.384009 5.243695 2.853754 7.244061 7.585378 6.113742 7.453059 7.861881 8.490433 8.134438 5.052640 2.787706 2.155206 2.513244 3.400375 1.083101 3.861655 2.151339 3.400162 6.059637 7.308266 5.986794 8.325143 7.201212 8.285894 5.952389 8.538748 7.059762 7.218933 7.910274 7.489376 8.917060 8.337915 9.511572 8.562352 7.715405 8.203300 9.184660 3.518628 4.305115 0.000000 5.618959 6.877060 4.525486 5.324116 8.398232 9.100818 7.608096 8.326084 8.799708 10.114888 9.726573 6.640816 4.706847 3.393663 4.896801 3.867331 2.148449 3.382182 1.083669 2.145874 5.562107 6.835164 5.638676 7.963944 6.970856 8.030297 7.492810 9.331497 7.643882 8.199492 8.990060 8.152804 9.782298 9.890139 11.054668 10.390727 9.204591 10.008050 10.692044 5.325164 4.949271 2.471428 0.000000 6.035580 6.729652 2.591808 6.957573 7.833576 8.850413 7.492205 7.397034 8.133797 10.022250 9.452920 6.652074 5.400548 3.880409 6.188429 3.393739 3.412957 2.140647 2.167582 1.082867 3.688113 4.816181 4.085899 5.991933 5.425345 6.254549 7.579459 8.247583 6.511282 7.354367 8.573664 7.321855 8.953048 9.849584 10.802891 10.522926 8.830521 9.982982 10.264534 5.833576 4.272896 4.307408 2.499329 0.000000 6.623305 5.787610 2.556448 9.156175 6.064257 7.290565 6.648319 4.815259 6.479949 8.663928 7.510455 6.174288 6.618243 5.754905 8.034556 4.364212 6.535340 3.834377 6.177493 4.920501 2.138398 1.083005 3.395423 2.166701 3.869386 3.410552 7.279748 5.110374 3.942118 4.766550 7.425221 5.812130 6.774222 8.825267 9.008871 9.425088 6.749432 8.397319 7.871859 6.502129 3.951500 7.605053 7.057815 4.970633 0.000000 4.462284 5.242756 2.689823 6.839187 4.884041 6.149534 4.917733 4.720332 4.747560 7.121902 7.119045 4.751044 4.801042 3.826083 5.882880 2.991863 4.292407 2.637423 4.063527 3.285829 2.152695 3.402924 1.082656 3.874129 2.158081 3.406377 4.887374 5.483561 3.774043 5.150886 5.171860 3.809970 5.525139 6.790134 7.780722 7.838130 6.790041 7.825903 7.786020 5.417553 3.200047 5.198305 4.864810 3.658296 4.282732 0.000000 7.526552 6.645481 4.506129 10.537259 5.702679 7.057810 6.785171 4.466739 5.705410 8.212067 7.409190 6.839873 7.964968 7.338853 9.400855 5.984906 8.260190 5.678318 8.030292 6.822011 3.386550 2.144029 3.875494 1.084021 3.393286 2.153495 7.385078 4.270161 3.678171 4.839801 6.723231 5.067196 5.618037 8.321299 8.291334 9.148892 6.886006 8.450831 7.476940 7.934182 5.359224 9.297491 8.936791 6.894777 2.493172 4.958119 0.000000 5.712941 6.178559 4.570363 8.591127 4.437361 5.881762 5.105645 4.375478 3.631859 6.575689 7.023107 5.589343 6.526026 5.936058 7.635030 5.060943 6.613353 4.934616 6.526331 5.736934 3.385335 3.870746 2.142744 3.393386 1.084155 2.152566 5.044891 4.725658 3.506104 5.227947 4.110356 2.542408 4.041574 6.130323 6.951206 7.513309 6.935542 7.892983 7.400316 7.067507 4.825743 7.442854 7.309229 5.997901 4.953441 2.476279 4.293069 0.000000 7.144525 6.821877 5.248958 10.296968 4.896994 6.366234 6.080323 4.237698 4.258804 7.176061 7.167028 6.584872 7.928589 7.413247 9.233758 6.257125 8.293488 6.093131 8.170075 7.137884 3.869142 3.401803 3.403592 2.155150 2.153795 1.083439 6.383542 4.046040 3.455028 5.076381 5.103933 3.465441 4.094993 7.003486 7.231443 8.214399 6.979978 8.204567 7.232912 8.174887 5.710322 9.233260 9.039960 7.296489 4.309666 4.301394 2.485275 2.483230 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4049,-2.1419,.3652;-1.1589,-1.3287,-1.6087;2.954,1.6252,-.754;1.0002,-5.1753,.5473;-2.8095,.6059,.2631;-3.7606,-.5194,-.0553;-2.3442,-.8607,.4424;-2.2169,1.4552,-.8504;-2.9667,1.4085,1.5462;-4.89,-.8583,.9084;-4.1615,-.8039,-1.4944;-1.2979,-1.4402,-.4119;.7326,-2.7195,-.3174;1.97,-1.8586,-.1084;.8743,-4.0923,.1759;1.8965,-.5238,-.5118;3.1503,-2.3537,.4466;2.9951,.3085,-.3341;4.2535,-1.5117,.5915;4.1824,-.1756,.2087;1.951,2.4475,-.2752;1.5182,3.4672,-1.1206;1.4337,2.3233,1.015;.5633,4.3738,-.6672;.4801,3.239,1.4554;.04,4.2654,.6212;-2.2756,-1.1964,1.4698;-2.9064,2.2715,-1.0888;-1.2776,1.9062,-.5194;-2.0177,.8982,-1.7617;-3.291,.8078,2.3955;-2.0135,1.8734,1.8089;-3.6986,2.21,1.4002;-4.6089,-.7595,1.9566;-5.7495,-.2049,.7267;-5.2167,-1.8902,.7506;-3.3584,-.6488,-2.2083;-4.4909,-1.8427,-1.5912;-5.0043,-.1609,-1.7683;.4989,-2.7643,-1.3859;.9968,-.126,-.9631;3.2138,-3.3872,.764;5.1706,-1.8994,1.0193;5.023,.497,.3249;1.9376,3.5344,-2.1168;1.7779,1.5273,1.6631;.225,5.1649,-1.3267;.0862,3.1498,2.4615;-.7049,4.9707,.9699; 0.2192216 0.1962061 0.1162732 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= 710 RedAO= T EigKep= 1.29D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 9.02D-07 NBFU= 707 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 734 734 734 734 734 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.93549990600 -1132.93549990587 0.000000000127 -1132.93549991 2 1.128083568024e+03 -7.265710247655e+03 2.689949599199e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323523334 LenY= 11322980902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5776 270.85 0.0276 0.000 91 95 0.13076 93 94 0.68086 -1132.76727566 2 Singlet-A 5.0226 246.85 0.0784 0.000 91 94 -0.12792 93 95 0.61614 93 96 -0.23537 3 Singlet-A 5.0629 244.89 0.0504 0.000 90 95 0.13701 91 98 0.14196 92 98 0.12029 93 95 0.28303 93 96 0.57712 4 Singlet-A 5.2645 235.51 0.0193 0.000 90 94 0.16570 90 95 -0.17489 91 94 -0.13120 91 95 -0.19087 92 94 0.56262 93 94 0.10368 93 96 0.14527 5 Singlet-A 5.3752 230.66 0.0002 0.000 93 97 0.69906 6 Singlet-A 5.5275 224.30 0.0038 0.000 90 94 -0.19654 90 95 0.11323 91 94 0.39204 92 94 0.12011 92 95 0.19971 93 98 0.47518 7 Singlet-A 5.5970 221.52 0.0807 0.000 91 94 0.48125 92 94 0.18760 92 96 0.13809 93 98 -0.38545 8 Singlet-A 5.6767 218.41 0.0229 0.000 87 94 -0.15975 87 97 0.29772 89 94 -0.10149 89 97 0.10206 90 94 0.44192 91 97 -0.15256 92 94 -0.17403 92 95 0.17938 92 97 0.11955 93 99 -0.12814 9 Singlet-A 5.7160 216.91 0.0013 0.000 87 97 0.10908 93 99 0.63415 93 100 -0.18636 93 101 -0.10349 10 Singlet-A 5.7539 215.48 0.0355 0.000 87 94 0.17181 87 97 -0.37487 90 94 0.34282 91 94 0.16787 91 97 0.15597 92 95 0.26299 92 97 -0.11780 PT27087.700S 2024-10-22T21:15:33.000 -19.18850 -19.17585 -19.12899 -14.32950 -10.32105 -10.29207 -10.25414 -10.25199 -10.22416 -10.21517 -10.20893 -10.20774 -10.19831 -10.19723 -10.19511 -10.19387 -10.19362 -10.19237 -10.19131 -10.18949 -10.18706 -10.18511 -10.17345 -10.17310 -10.16454 -10.16322 -1.12729 -1.09641 -1.04360 -0.92826 -0.89725 -0.88808 -0.87082 -0.82024 -0.78135 -0.76713 -0.76625 -0.76291 -0.74493 -0.72619 -0.71247 -0.68556 -0.66247 -0.65451 -0.63194 -0.62690 -0.60929 -0.58269 -0.57104 -0.53874 -0.53147 -0.52439 -0.52337 -0.50624 -0.49693 -0.48990 -0.48911 -0.48223 -0.47790 -0.46713 -0.46024 -0.45713 -0.44550 -0.44248 -0.42786 -0.42711 -0.42111 -0.41159 -0.40629 -0.40486 -0.40074 -0.39462 -0.39208 -0.39022 -0.38622 -0.38391 -0.38054 -0.38040 -0.37767 -0.37639 -0.36197 -0.35741 -0.35318 -0.34263 -0.33985 -0.32778 -0.30033 -0.29141 -0.28689 -0.27883 -0.27230 -0.26982 -0.24237 -0.04848 -0.03311 -0.02799 -0.02443 -0.01707 -0.01008 0.00262 0.00366 0.00514 0.01037 0.01635 0.01787 0.02305 0.02485 0.02836 0.02967 0.03600 0.03787 0.04503 0.04706 0.04829 0.04995 0.05539 0.05736 0.06382 0.06658 0.07081 0.07516 0.07869 0.07983 0.08363 0.08491 0.08870 0.09048 0.09425 0.09839 0.10311 0.10484 0.10744 0.10804 0.11333 0.11425 0.11808 0.11921 0.12183 0.12338 0.12673 0.13261 0.13386 0.13787 0.13815 0.14090 0.14219 0.14439 0.14695 0.14823 0.15188 0.15724 0.15737 0.15806 0.16113 0.16471 0.16649 0.17134 0.17252 0.17628 0.18046 0.18351 0.18578 0.18629 0.18900 0.19249 0.19264 0.19456 0.19862 0.20000 0.20324 0.20581 0.20788 0.20906 0.21196 0.21476 0.21517 0.21816 0.22069 0.22252 0.22615 0.22742 0.22886 0.23049 0.23441 0.23587 0.24031 0.24151 0.24284 0.24501 0.24597 0.25004 0.25306 0.25367 0.25702 0.25871 0.26190 0.26351 0.26457 0.26809 0.26997 0.27400 0.27491 0.27618 0.28046 0.28108 0.28294 0.28609 0.28735 0.29311 0.29743 0.30180 0.30410 0.30495 0.30663 0.31128 0.31373 0.32002 0.32196 0.32544 0.32770 0.33100 0.33338 0.33900 0.34491 0.34679 0.34907 0.35138 0.35282 0.35690 0.36834 0.37161 0.37290 0.37528 0.38141 0.38572 0.39044 0.39105 0.39509 0.39918 0.40364 0.41430 0.41968 0.42692 0.43076 0.43603 0.44394 0.45284 0.46128 0.46527 0.48341 0.49031 0.49599 0.50391 0.50875 0.51356 0.51750 0.52399 0.53073 0.53707 0.54332 0.54859 0.55319 0.55904 0.56466 0.56556 0.57059 0.57203 0.57478 0.57918 0.58204 0.58826 0.59099 0.59539 0.60122 0.60800 0.61111 0.61698 0.61980 0.62631 0.62796 0.63433 0.63542 0.63955 0.64679 0.64840 0.65572 0.65727 0.66123 0.66559 0.66760 0.67189 0.67467 0.67829 0.68052 0.68638 0.68939 0.69124 0.69578 0.69729 0.69789 0.70227 0.70997 0.71193 0.71904 0.72218 0.72845 0.73767 0.74008 0.74168 0.74466 0.74696 0.75107 0.75237 0.75995 0.76072 0.76337 0.77903 0.78096 0.78285 0.79186 0.79733 0.80056 0.81093 0.81167 0.81611 0.82134 0.82953 0.83297 0.83946 0.84312 0.84886 0.85420 0.85628 0.85849 0.87219 0.87986 0.88693 0.89015 0.90158 0.90744 0.91007 0.91921 0.92394 0.93752 0.93968 0.94420 0.95223 0.95958 0.96413 0.96924 0.97653 0.98770 1.00409 1.00560 1.00975 1.01478 1.02082 1.02620 1.03751 1.04317 1.05442 1.05823 1.06531 1.06778 1.07240 1.08114 1.09190 1.10144 1.10628 1.11037 1.11304 1.11683 1.13065 1.13447 1.14975 1.15718 1.16301 1.17435 1.18586 1.19701 1.20850 1.22373 1.24818 1.26288 1.28156 1.28866 1.29473 1.29883 1.31233 1.32452 1.33180 1.34302 1.35030 1.36053 1.37503 1.37894 1.38153 1.40094 1.41139 1.43467 1.44340 1.45425 1.46223 1.46714 1.47288 1.47509 1.48649 1.48857 1.49064 1.50070 1.50300 1.50847 1.51682 1.52382 1.52677 1.53712 1.53916 1.55000 1.55532 1.55781 1.55950 1.56202 1.56824 1.57203 1.57689 1.58314 1.59091 1.60136 1.61096 1.61342 1.61936 1.63135 1.63830 1.64496 1.64896 1.65556 1.65864 1.65992 1.66798 1.66972 1.67778 1.68361 1.68815 1.70104 1.70155 1.71122 1.71902 1.72117 1.72909 1.73151 1.73468 1.74480 1.75173 1.75680 1.76153 1.76310 1.77781 1.78606 1.79095 1.79814 1.80908 1.81102 1.82741 1.82892 1.84273 1.85581 1.86934 1.87287 1.88409 1.89078 1.89970 1.90477 1.91146 1.91425 1.92204 1.92736 1.92971 1.93550 1.93956 1.95229 1.95934 1.96527 1.96673 1.96944 1.98494 1.98578 1.99030 1.99800 2.00522 2.01735 2.02344 2.03623 2.04268 2.04487 2.05785 2.06404 2.07522 2.08065 2.08435 2.09677 2.10572 2.10750 2.11382 2.13325 2.14891 2.15745 2.16058 2.17308 2.17488 2.18867 2.19650 2.22104 2.23549 2.24893 2.26777 2.27803 2.29136 2.33170 2.33331 2.33852 2.35058 2.39967 2.40097 2.40395 2.40843 2.41360 2.42583 2.43130 2.45005 2.46631 2.47304 2.47796 2.48114 2.49353 2.49564 2.50031 2.51248 2.52514 2.52954 2.54019 2.55301 2.55772 2.58592 2.59959 2.60529 2.61303 2.61780 2.62551 2.63378 2.63766 2.64491 2.65465 2.65788 2.66863 2.67427 2.67818 2.69898 2.70358 2.70998 2.71499 2.71648 2.72972 2.73485 2.74302 2.74644 2.75021 2.76216 2.76426 2.77089 2.77669 2.78520 2.78949 2.79577 2.80729 2.80893 2.81694 2.83051 2.83483 2.84036 2.84856 2.85193 2.86299 2.87076 2.87653 2.89080 2.89470 2.90543 2.90708 2.92109 2.92557 2.93749 2.94613 2.95244 2.95554 2.96636 2.96914 2.98008 3.00517 3.02107 3.04785 3.05807 3.06762 3.07751 3.08234 3.09031 3.10256 3.12364 3.13197 3.14529 3.15121 3.15427 3.16188 3.17407 3.18613 3.19808 3.20845 3.23169 3.24698 3.29309 3.30865 3.32089 3.34667 3.36746 3.37057 3.37956 3.38635 3.41004 3.45428 3.49975 3.51554 3.53450 3.55142 3.58967 3.60828 3.61721 3.63478 3.66468 3.68257 3.69165 3.71070 3.72182 3.77765 3.78765 3.80102 3.82381 3.84166 3.85544 3.86299 3.87738 3.88581 3.98267 3.99593 4.01316 4.02403 4.02701 4.03346 4.06914 4.10115 4.13402 4.15292 4.15394 4.16800 4.17869 4.24236 4.26074 4.32289 4.33053 4.58084 4.58356 4.61038 4.83499 4.84666 5.11375 5.14836 5.16482 5.31520 5.39688 5.43846 5.64728 5.88204 5.90748 23.58158 23.62647 23.76389 23.78284 23.80428 23.86726 23.93746 23.94496 23.94540 23.95534 23.96242 23.97572 23.98861 23.99406 24.01264 24.06405 24.06510 24.08271 24.09046 24.17674 24.18659 24.36083 35.88815 49.92342 49.98238 50.03510 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 49 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.271922 -0.184699 0.003263 -0.234263 0.426194 0.528309 -0.135781 -0.819159 -0.456396 -0.413406 -0.577413 -0.798125 0.399192 0.695792 -0.536937 0.402907 -0.200478 -0.390209 -0.488060 -0.141961 -0.585942 -0.066465 0.221391 -0.131087 -0.120602 -0.107102 0.168322 0.145860 0.178595 0.150820 0.128706 0.151975 0.148991 0.126509 0.150715 0.149155 0.156104 0.143430 0.143696 0.248592 0.167485 0.150097 0.136889 0.132966 0.130732 0.149025 0.128564 0.130068 0.121818 -0.00000 -1.5112 4.1781 0.9466 4.5427 -141.8278 -175.3560 -155.9259 -3.4476 -0.6399 2.4798 15.8754 -17.6528 1.7774 -3.4476 -0.6399 2.4798 1.6582 173.6774 0.4315 -43.1410 -24.4938 21.4409 -4.5195 14.2019 -40.9575 -3.0946 -6183.7805 -6524.7017 -933.6582 -58.1091 103.2816 74.4099 74.8346 -32.3476 -11.3714 -2044.0380 -1269.8706 -1077.6955 -32.7419 -39.0809 9.8626 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2024-10-22T00:00:00.000 0 Electronic spectrum Fenpropathrin CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1132.9354999 RMSD=7.747e-09 PG=C01 [X(C22H23N1O3)] 0 -0.0339334423 2.1578610675 0.4150203546 0 0.9405487977 1.6578874995 -1.5665505111 0 -2.3773082604 -2.2228020081 -1.0148409652 0 -2.1207933254 4.7611875178 0.6927506493 0 2.9541099628 0.0618614694 0.2690201575 0 3.6197956679 1.3951723378 0.0427490488 0 2.150733632 1.3655559215 0.5025777371 0 2.6074682199 -0.8382480044 -0.9065566901 0 3.2641803792 -0.7528929876 1.516185464 0 4.6122801818 1.9345381985 1.0640987684 0 3.9782467265 1.8470849231 -1.364387821 0 1.0190064913 1.7307532715 -0.3613020884 0 -1.2582295598 2.4900228161 -0.2810003628 0 -2.2617284612 1.3521886174 -0.1616997815 0 -1.7329075286 3.7609338278 0.2735057357 0 -1.8644542267 0.0970932986 -0.627294805 0 -3.53926203 1.5239575822 0.3717917601 0 -2.7392026689 -0.9785851797 -0.5325936609 0 -4.4153260515 0.4397283825 0.4331077521 0 -4.0206425667 -0.8183935117 -0.0119865679 0 -1.2206457844 -2.8124296217 -0.5394672473 0 -0.5377515248 -3.6523421137 -1.4169155837 0 -0.7802367069 -2.643698667 0.7740503102 0 0.5926739918 -4.3336304441 -0.9728567529 0 0.3514463239 -3.3333499639 1.2047005822 0 1.042810192 -4.1786359665 0.3382557789 0 1.978755595 1.6168729434 1.5418644702 0 3.4762161159 -1.4549032691 -1.1585129933 0 1.7934295721 -1.5151929388 -0.6340615722 0 2.3052813142 -0.2927997429 -1.7962131295 0 3.4156640334 -0.1420830729 2.4057057038 0 2.4416420982 -1.4428182503 1.7192770621 0 4.1682765086 -1.3505131207 1.3587703025 0 4.3361109976 1.7130984079 2.0946968455 0 5.6062890878 1.5125816442 0.8832201763 0 4.6895300338 3.0215672336 0.9697839886 0 3.2529024647 1.5485368594 -2.1149918831 0 4.0549285585 2.9379944576 -1.3973194817 0 4.9558075591 1.4365784997 -1.6373697074 0 -1.0148075257 2.649037152 -1.3363831101 0 -0.8850990085 -0.052077177 -1.0631321868 0 -3.8533847864 2.4940141831 0.7370653256 0 -5.4085857214 0.5762568835 0.8443659413 0 -4.6810042901 -1.6750908409 0.0389447498 0 -0.9041140977 -3.7594333753 -2.4304294072 0 -1.3191551749 -1.9888458267 1.4470123755 0 1.1250008921 -4.9844156864 -1.6571148946 0 0.6875688015 -3.2114501357 2.2282015505 0 1.924273807 -4.7079627082 0.6798340189 Gaussian 16 22-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H23NO3)] 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0339,2.1579,.415;.9405,1.6579,-1.5666;-2.3773,-2.2228,-1.0148;-2.1208,4.7612,.6928;2.9541,.0619,.269;3.6198,1.3952,.0427;2.1507,1.3656,.5026;2.6075,-.8382,-.9066;3.2642,-.7529,1.5162;4.6123,1.9345,1.0641;3.9782,1.8471,-1.3644;1.019,1.7308,-.3613;-1.2582,2.49,-.281;-2.2617,1.3522,-.1617;-1.7329,3.7609,.2735;-1.8645,.0971,-.6273;-3.5393,1.524,.3718;-2.7392,-.9786,-.5326;-4.4153,.4397,.4331;-4.0206,-.8184,-.012;-1.2206,-2.8124,-.5395;-.5378,-3.6523,-1.4169;-.7802,-2.6437,.7741;.5927,-4.3336,-.9729;.3514,-3.3333,1.2047;1.0428,-4.1786,.3383;1.9788,1.6169,1.5419;3.4762,-1.4549,-1.1585;1.7934,-1.5152,-.6341;2.3053,-.2928,-1.7962;3.4157,-.1421,2.4057;2.4416,-1.4428,1.7193;4.1683,-1.3505,1.3588;4.3361,1.7131,2.0947;5.6063,1.5126,.8832;4.6895,3.0216,.9698;3.2529,1.5485,-2.115;4.0549,2.938,-1.3973;4.9558,1.4366,-1.6374;-1.0148,2.649,-1.3364;-.8851,-.0521,-1.0631;-3.8534,2.494,.7371;-5.4086,.5763,.8444;-4.681,-1.6751,.0389;-.9041,-3.7594,-2.4304;-1.3192,-1.9888,1.447;1.125,-4.9844,-1.6571;.6876,-3.2115,2.2282;1.9243,-4.708,.6798; 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 Fenpropathrin CONF10 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 49 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1377 A 1221 A 1221 1761 1377 93 93 2314.7983240848 49 49 49 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 -0.0567435596 0.000000 2.264114 0.000000 5.169731 5.135398 0.000000 3.348048 4.909860 7.194288 0.000000 3.652798 3.157697 5.940708 6.929492 0.000000 3.751002 3.136436 7.083325 6.686324 1.507333 0.000000 2.325550 2.414808 5.973444 5.460075 1.549058 1.539631 0.000000 4.207165 3.073256 5.174622 7.501195 1.520638 2.629478 2.655375 0.000000 4.534601 4.551306 6.355558 7.751198 1.521640 2.629004 2.599036 2.511620 0.000000 4.696645 4.525314 8.394034 7.311780 2.624614 1.522858 2.588099 3.948556 3.040402 0.000000 4.400053 3.050291 7.555081 7.065557 2.627527 1.520772 2.656546 3.049534 3.945564 2.511413 0.000000 1.376147 1.209995 5.252872 4.489198 2.631944 2.653295 1.469852 3.069248 3.838524 3.871035 3.126790 0.000000 1.446954 2.679499 4.899140 2.617326 4.893086 5.009854 3.674160 5.139292 5.847954 6.048201 5.385887 2.401821 0.000000 2.438193 3.510219 3.677195 3.517275 5.390309 5.885233 4.462204 5.390909 6.146734 7.006690 6.374062 3.308531 1.521811 0.000000 2.340167 3.867296 6.154688 1.151837 5.970870 5.856749 4.568695 6.433031 6.847611 6.649975 6.242019 3.478167 1.465609 2.504218 0.000000 2.946861 3.344596 2.407307 4.854071 4.901345 5.675470 4.359741 4.577220 5.623155 6.941549 6.143528 3.324747 2.492697 1.396377 3.775245 0.000000 3.562447 4.883013 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2.695296 3.535147 2.134509 3.816189 4.577542 4.470143 4.667467 5.641473 5.770521 6.595399 6.658660 5.846951 6.546130 5.133619 6.607082 5.221736 5.992712 0.000000 5.277236 4.035538 5.905426 8.566999 2.147329 3.096220 3.531447 1.094746 2.773408 4.209389 3.346273 4.101443 6.224745 6.465092 7.509368 5.586917 7.773826 6.264989 8.270388 7.610687 4.928144 4.583388 4.823425 4.078769 4.344828 3.947214 4.355483 0.000000 4.234519 3.415462 4.247441 7.514953 2.156348 3.501987 3.117423 1.093237 2.714364 4.767632 4.075747 3.348178 5.047676 4.988919 6.410635 3.997453 6.219789 4.565413 6.596151 5.888628 3.282746 3.258017 3.143257 3.082237 2.960753 2.933046 3.818224 1.763648 0.000000 4.045642 2.391740 5.124656 7.164347 2.193616 2.821166 2.838744 1.086425 3.478959 4.297053 2.750344 2.794323 4.768499 5.122031 6.084691 4.347997 6.493038 5.245365 7.118499 6.593711 4.512218 4.417378 4.653322 4.465339 4.697648 4.609720 3.859564 1.768682 1.762621 0.000000 4.599162 5.014470 7.041879 7.591353 2.195461 2.826374 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8.054434 6.848562 7.745072 6.491247 6.974486 2.423223 4.621583 4.932871 4.825669 2.094194 3.699968 3.155229 0.000000 5.696289 5.271776 9.016294 8.384362 3.084783 2.160170 3.479564 4.209825 3.319412 1.094906 2.795381 4.758108 7.030819 7.938721 7.700042 7.752243 9.159847 8.823700 10.088924 9.945484 8.205900 8.349629 7.620649 7.922093 7.155402 7.315209 3.688318 4.184716 5.099751 4.619028 3.139222 4.410031 3.239034 1.766702 0.000000 4.833721 4.727312 9.021217 7.034453 3.501801 2.156127 3.066943 4.770095 4.071453 1.093844 2.708079 4.112266 6.101053 7.237892 6.502244 7.352409 8.385311 8.569972 9.479046 9.569550 8.440589 8.806922 7.877303 8.640429 7.697995 8.095698 3.106242 5.102996 5.616219 4.931573 3.700444 5.054253 4.420193 1.761370 1.767761 0.000000 4.192318 2.379018 6.865319 6.861570 2.825419 2.194078 2.846037 2.752025 4.299088 3.479012 1.085662 2.845860 4.959862 5.853636 5.954656 5.523339 7.233132 6.692956 8.156224 7.932808 6.443054 6.473447 6.495199 6.556003 6.578117 6.610858 3.873076 3.159964 3.702655 2.095263 4.829223 4.930311 4.616213 4.349931 3.811692 3.708040 0.000000 4.540041 3.371450 8.255530 6.769931 3.501518 2.154864 3.115787 4.073818 4.768275 2.715906 1.094097 3.427475 5.447614 6.628853 6.080126 6.610806 7.924707 7.889713 9.018703 9.013570 7.850794 8.032785 7.697335 8.064980 7.734084 7.920322 3.833361 4.437284 5.052506 3.695729 4.935437 5.613144 5.099037 3.711282 3.104735 2.452118 1.757524 0.000000 5.443351 4.021977 8.219075 8.158478 3.087226 2.146961 3.528861 3.350167 4.195271 2.768376 1.094833 4.148890 6.446995 7.367330 7.334370 7.023563 8.729867 8.140438 9.648768 9.396990 7.576809 7.491656 7.440821 7.264559 7.213163 7.123572 4.359229 3.283163 4.440745 3.168796 4.605505 5.087144 4.167126 3.793258 2.604280 3.062735 1.772158 1.767330 0.000000 2.066587 2.204262 5.068986 3.130777 5.002310 4.995371 3.879401 5.046463 6.166037 6.159297 5.057124 2.435247 1.094702 2.148606 2.084160 2.781568 3.249082 4.096249 4.424440 4.776206 5.523139 6.319925 5.702807 7.174524 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4.706847 3.393663 4.896801 3.867331 2.148449 3.382182 1.083669 2.145874 5.562107 6.835164 5.638676 7.963944 6.970856 8.030297 7.492810 9.331497 7.643882 8.199492 8.990060 8.152804 9.782298 9.890139 11.054668 10.390727 9.204591 10.008050 10.692044 5.325164 4.949271 2.471428 0.000000 6.035580 6.729652 2.591808 6.957573 7.833576 8.850413 7.492205 7.397034 8.133797 10.022250 9.452920 6.652074 5.400548 3.880409 6.188429 3.393739 3.412957 2.140647 2.167582 1.082867 3.688113 4.816181 4.085899 5.991933 5.425345 6.254549 7.579459 8.247583 6.511282 7.354367 8.573664 7.321855 8.953048 9.849584 10.802891 10.522926 8.830521 9.982982 10.264534 5.833576 4.272896 4.307408 2.499329 0.000000 6.623305 5.787610 2.556448 9.156175 6.064257 7.290565 6.648319 4.815259 6.479949 8.663928 7.510455 6.174288 6.618243 5.754905 8.034556 4.364212 6.535340 3.834377 6.177493 4.920501 2.138398 1.083005 3.395423 2.166701 3.869386 3.410552 7.279748 5.110374 3.942118 4.766550 7.425221 5.812130 6.774222 8.825267 9.008871 9.425088 6.749432 8.397319 7.871859 6.502129 3.951500 7.605053 7.057815 4.970633 0.000000 4.462284 5.242756 2.689823 6.839187 4.884041 6.149534 4.917733 4.720332 4.747560 7.121902 7.119045 4.751044 4.801042 3.826083 5.882880 2.991863 4.292407 2.637423 4.063527 3.285829 2.152695 3.402924 1.082656 3.874129 2.158081 3.406377 4.887374 5.483561 3.774043 5.150886 5.171860 3.809970 5.525139 6.790134 7.780722 7.838130 6.790041 7.825903 7.786020 5.417553 3.200047 5.198305 4.864810 3.658296 4.282732 0.000000 7.526552 6.645481 4.506129 10.537259 5.702679 7.057810 6.785171 4.466739 5.705410 8.212067 7.409190 6.839873 7.964968 7.338853 9.400855 5.984906 8.260190 5.678318 8.030292 6.822011 3.386550 2.144029 3.875494 1.084021 3.393286 2.153495 7.385078 4.270161 3.678171 4.839801 6.723231 5.067196 5.618037 8.321299 8.291334 9.148892 6.886006 8.450831 7.476940 7.934182 5.359224 9.297491 8.936791 6.894777 2.493172 4.958119 0.000000 5.712941 6.178559 4.570363 8.591127 4.437361 5.881762 5.105645 4.375478 3.631859 6.575689 7.023107 5.589343 6.526026 5.936058 7.635030 5.060943 6.613353 4.934616 6.526331 5.736934 3.385335 3.870746 2.142744 3.393386 1.084155 2.152566 5.044891 4.725658 3.506104 5.227947 4.110356 2.542408 4.041574 6.130323 6.951206 7.513309 6.935542 7.892983 7.400316 7.067507 4.825743 7.442854 7.309229 5.997901 4.953441 2.476279 4.293069 0.000000 7.144525 6.821877 5.248958 10.296968 4.896994 6.366234 6.080323 4.237698 4.258804 7.176061 7.167028 6.584872 7.928589 7.413247 9.233758 6.257125 8.293488 6.093131 8.170075 7.137884 3.869142 3.401803 3.403592 2.155150 2.153795 1.083439 6.383542 4.046040 3.455028 5.076381 5.103933 3.465441 4.094993 7.003486 7.231443 8.214399 6.979978 8.204567 7.232912 8.174887 5.710322 9.233260 9.039960 7.296489 4.309666 4.301394 2.485275 2.483230 0.000000 C22H23NO3 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 0 326.24029999999976 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;4;1;2;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4049,-2.1419,.3652;-1.1589,-1.3287,-1.6087;2.954,1.6252,-.754;1.0002,-5.1753,.5473;-2.8095,.6059,.2631;-3.7606,-.5194,-.0553;-2.3442,-.8607,.4424;-2.2169,1.4552,-.8504;-2.9667,1.4085,1.5462;-4.89,-.8583,.9084;-4.1615,-.8039,-1.4944;-1.2979,-1.4402,-.4119;.7326,-2.7195,-.3174;1.97,-1.8586,-.1084;.8743,-4.0923,.1759;1.8965,-.5238,-.5118;3.1503,-2.3537,.4466;2.9951,.3085,-.3341;4.2535,-1.5117,.5915;4.1824,-.1756,.2087;1.951,2.4475,-.2752;1.5182,3.4672,-1.1206;1.4337,2.3233,1.015;.5633,4.3738,-.6672;.4801,3.239,1.4554;.04,4.2654,.6212;-2.2756,-1.1964,1.4698;-2.9064,2.2715,-1.0888;-1.2776,1.9062,-.5194;-2.0177,.8982,-1.7617;-3.291,.8078,2.3955;-2.0135,1.8734,1.8089;-3.6986,2.21,1.4002;-4.6089,-.7595,1.9566;-5.7495,-.2049,.7267;-5.2167,-1.8902,.7506;-3.3584,-.6488,-2.2083;-4.4909,-1.8427,-1.5912;-5.0043,-.1609,-1.7683;.4989,-2.7643,-1.3859;.9968,-.126,-.9631;3.2138,-3.3872,.764;5.1706,-1.8994,1.0193;5.023,.497,.3249;1.9376,3.5344,-2.1168;1.7779,1.5273,1.6631;.225,5.1649,-1.3267;.0862,3.1498,2.4615;-.7049,4.9707,.9699; 0.2192216 0.1962061 0.1162732 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= 1221 RedAO= T EigKep= 1.06D-06 NBF= 1221 NBsUse= 1215 1.00D-06 EigRej= 9.86D-07 NBFU= 1215 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= 1363 1363 1363 1363 1363 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.94170212138 -1133.01404168898 -0.072339567593 -1133.01404808829 -0.000006399310 -1133.01432032404 -0.000272235754 -1133.01438205874 -0.000061734694 -1133.01439154958 -0.000009490844 -1133.01439273487 -0.000001185293 -1133.01439286037 -0.000000125501 -1133.01439287501 -0.000000014639 -1133.01439287613 -0.000000001120 -1133.01439287621 -0.000000000083 -1133.01439287630 -0.000000000090 -1133.01439288 12 1.127747317000e+03 -7.265787945541e+03 2.690284655139e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320804882 LenY= 11318907376 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. PT20311S 2024-10-22T21:57:58.000 -19.18799 -19.17574 -19.12713 -14.32683 -10.31792 -10.28968 -10.25205 -10.25014 -10.22207 -10.21352 -10.20800 -10.20682 -10.19698 -10.19556 -10.19316 -10.19202 -10.19181 -10.19075 -10.18981 -10.18776 -10.18542 -10.18341 -10.17221 -10.17177 -10.16329 -10.16186 -1.12331 -1.09345 -1.03975 -0.92393 -0.89570 -0.88576 -0.86872 -0.81774 -0.77920 -0.76632 -0.76458 -0.76086 -0.74317 -0.72475 -0.71175 -0.68491 -0.66057 -0.65256 -0.63023 -0.62514 -0.60748 -0.58078 -0.56911 -0.53705 -0.52993 -0.52370 -0.52238 -0.50467 -0.49541 -0.48842 -0.48770 -0.48138 -0.47649 -0.46582 -0.45896 -0.45632 -0.44431 -0.44102 -0.42711 -0.42648 -0.42037 -0.41095 -0.40578 -0.40436 -0.40016 -0.39404 -0.39093 -0.38952 -0.38491 -0.38302 -0.37991 -0.37950 -0.37657 -0.37539 -0.36085 -0.35617 -0.35180 -0.34195 -0.33920 -0.32697 -0.29938 -0.29127 -0.28661 -0.27843 -0.27188 -0.26940 -0.24198 -0.04846 -0.03301 -0.02810 -0.02346 -0.01693 -0.01100 0.00190 0.00351 0.00481 0.00917 0.01636 0.01741 0.02175 0.02351 0.02695 0.02820 0.03481 0.03667 0.04357 0.04528 0.04721 0.04852 0.05503 0.05625 0.06244 0.06518 0.06939 0.07402 0.07697 0.07841 0.08212 0.08395 0.08717 0.08852 0.09202 0.09726 0.10192 0.10397 0.10523 0.10685 0.11188 0.11260 0.11685 0.11743 0.12033 0.12146 0.12503 0.13115 0.13187 0.13574 0.13660 0.13867 0.13904 0.14155 0.14471 0.14635 0.14921 0.15297 0.15487 0.15566 0.15819 0.16010 0.16338 0.16740 0.16960 0.17303 0.17650 0.17927 0.18099 0.18331 0.18498 0.18631 0.18792 0.18948 0.19211 0.19231 0.19796 0.19938 0.20151 0.20342 0.20620 0.20833 0.21061 0.21177 0.21277 0.21727 0.22058 0.22147 0.22225 0.22383 0.22775 0.22930 0.23370 0.23537 0.23762 0.23996 0.24147 0.24449 0.24677 0.24921 0.25065 0.25185 0.25577 0.25647 0.25735 0.26073 0.26149 0.26658 0.26826 0.26917 0.27193 0.27346 0.27543 0.27875 0.28093 0.28590 0.29049 0.29288 0.29400 0.29617 0.29634 0.30221 0.30405 0.30502 0.31082 0.31296 0.31325 0.31779 0.32153 0.32362 0.32424 0.32922 0.33402 0.33563 0.33744 0.34527 0.34894 0.34997 0.35323 0.35543 0.35858 0.36114 0.36248 0.36707 0.37399 0.37553 0.37863 0.38168 0.38618 0.39031 0.39187 0.39822 0.40106 0.40412 0.40660 0.41389 0.41549 0.42162 0.42322 0.42474 0.43173 0.43338 0.43468 0.43867 0.44440 0.44559 0.44751 0.45046 0.45520 0.45705 0.45982 0.46561 0.46684 0.46913 0.47029 0.47397 0.48254 0.48564 0.49082 0.49365 0.49766 0.50293 0.50813 0.50927 0.51580 0.51663 0.51773 0.52243 0.52543 0.52748 0.53100 0.53389 0.53745 0.53960 0.54223 0.54263 0.54861 0.55068 0.55412 0.55587 0.55987 0.56138 0.56453 0.56565 0.56808 0.56965 0.57331 0.57635 0.57757 0.57954 0.58089 0.58518 0.58840 0.58927 0.59012 0.59608 0.59889 0.60090 0.60444 0.60686 0.61070 0.61552 0.61609 0.62034 0.62473 0.62827 0.63190 0.63636 0.63841 0.64039 0.64484 0.64730 0.65042 0.65383 0.65887 0.66038 0.66344 0.66754 0.67023 0.67587 0.67693 0.68072 0.68565 0.68774 0.69513 0.69770 0.70035 0.70134 0.70781 0.71125 0.71456 0.71811 0.72161 0.72630 0.72931 0.73407 0.73714 0.74196 0.74576 0.74963 0.75309 0.75529 0.75863 0.76468 0.77086 0.77266 0.77867 0.78330 0.78632 0.78892 0.79409 0.79566 0.80185 0.80583 0.80950 0.81030 0.81704 0.82272 0.82319 0.82549 0.83070 0.83480 0.83624 0.84157 0.84647 0.85314 0.85733 0.85946 0.86460 0.86920 0.87832 0.87954 0.88183 0.88682 0.89371 0.89637 0.89858 0.90424 0.90953 0.91614 0.92093 0.92427 0.93057 0.93740 0.94812 0.94900 0.94995 0.96044 0.96326 0.96873 0.96938 0.97520 0.98617 0.99006 0.99617 1.00447 1.00473 1.01029 1.01459 1.02096 1.02596 1.03053 1.03602 1.03894 1.04571 1.05057 1.05178 1.05539 1.06347 1.06966 1.07233 1.07854 1.08604 1.08762 1.09499 1.10292 1.10445 1.11366 1.11535 1.11805 1.12165 1.12357 1.12741 1.13778 1.14001 1.14266 1.14482 1.14891 1.15420 1.15605 1.15959 1.16666 1.16999 1.17240 1.17573 1.18094 1.18358 1.19084 1.19370 1.20124 1.20345 1.20635 1.20889 1.21305 1.21570 1.22016 1.22241 1.22807 1.23170 1.23411 1.23792 1.24164 1.24262 1.25149 1.25527 1.25812 1.26097 1.26321 1.27007 1.27670 1.27948 1.28501 1.28653 1.29037 1.30002 1.30256 1.30536 1.30881 1.31334 1.31389 1.31879 1.32060 1.32285 1.32796 1.33144 1.33551 1.34077 1.34554 1.34915 1.35273 1.35724 1.36077 1.36411 1.36754 1.37227 1.37398 1.37564 1.37910 1.38450 1.38750 1.39148 1.39501 1.39896 1.40068 1.40299 1.41015 1.41681 1.42263 1.42316 1.42724 1.43158 1.43424 1.44100 1.44417 1.44466 1.44902 1.45610 1.46017 1.46600 1.46928 1.47026 1.47531 1.47977 1.48448 1.49124 1.49924 1.50245 1.50587 1.50977 1.51231 1.51671 1.52549 1.52786 1.53015 1.53330 1.53649 1.54059 1.54577 1.55091 1.55324 1.56075 1.56839 1.57159 1.57344 1.57889 1.58394 1.58967 1.60096 1.60290 1.60503 1.60945 1.61549 1.61999 1.62125 1.63117 1.63464 1.63977 1.64119 1.64898 1.65363 1.65931 1.67192 1.67788 1.68870 1.69638 1.70402 1.70899 1.71939 1.72323 1.73079 1.73824 1.74254 1.75375 1.76346 1.76876 1.77264 1.78095 1.78380 1.78898 1.79712 1.80702 1.80849 1.82373 1.82820 1.83886 1.84928 1.85391 1.85439 1.86365 1.86865 1.88065 1.89222 1.89572 1.90233 1.90521 1.91440 1.92340 1.92581 1.93942 1.94302 1.94688 1.94939 1.96248 1.96590 1.97076 1.97834 1.98432 1.98961 1.99712 2.00100 2.00936 2.02163 2.02524 2.03179 2.04165 2.04355 2.05109 2.06117 2.06369 2.06602 2.07667 2.08995 2.09552 2.09800 2.11556 2.12470 2.13711 2.13980 2.14688 2.15927 2.16302 2.16947 2.17364 2.18028 2.18605 2.18706 2.19475 2.20291 2.20705 2.22081 2.24320 2.25081 2.26680 2.27703 2.28966 2.29681 2.30981 2.32834 2.33790 2.34276 2.35151 2.36007 2.37458 2.38660 2.39399 2.40157 2.40295 2.41540 2.41680 2.42774 2.43712 2.44274 2.44736 2.45267 2.45727 2.46378 2.47687 2.47906 2.49685 2.50879 2.51282 2.53002 2.53679 2.54085 2.56829 2.58592 2.60307 2.61680 2.62354 2.63777 2.65653 2.67511 2.67708 2.68498 2.71456 2.71977 2.72457 2.73877 2.76259 2.76590 2.77661 2.78494 2.79273 2.79304 2.80030 2.80547 2.81239 2.81496 2.82343 2.82775 2.83389 2.83740 2.84411 2.84912 2.85655 2.86116 2.86425 2.86632 2.87522 2.87651 2.88098 2.88931 2.89771 2.90098 2.91248 2.91908 2.92113 2.92774 2.92931 2.93523 2.93762 2.93995 2.94385 2.96129 2.96579 2.96927 2.97631 2.98168 2.98828 2.99165 2.99804 3.00014 3.00888 3.01111 3.01854 3.02787 3.03333 3.03779 3.03976 3.04718 3.05005 3.06230 3.07135 3.07415 3.08118 3.08967 3.09776 3.10009 3.10390 3.11013 3.11375 3.11889 3.13218 3.13756 3.14764 3.15995 3.16505 3.16791 3.17433 3.17787 3.18676 3.18896 3.19265 3.19928 3.20826 3.20967 3.21636 3.23091 3.23760 3.23785 3.24154 3.24889 3.25514 3.25742 3.26021 3.26926 3.27541 3.27905 3.28157 3.28345 3.29295 3.29697 3.30502 3.31070 3.31262 3.31557 3.32445 3.33225 3.33953 3.34423 3.35055 3.36293 3.36636 3.37157 3.37796 3.38035 3.38786 3.38892 3.39509 3.39731 3.40767 3.41303 3.42256 3.42510 3.43411 3.44015 3.44280 3.45415 3.45789 3.46824 3.48579 3.49158 3.50044 3.50879 3.51750 3.51914 3.53042 3.53688 3.54241 3.55374 3.55800 3.57403 3.57746 3.58379 3.58427 3.58935 3.59840 3.60289 3.60692 3.62113 3.63233 3.63999 3.65707 3.65983 3.66250 3.66699 3.67728 3.68054 3.68840 3.69227 3.69673 3.70854 3.71752 3.71972 3.72325 3.73470 3.74113 3.75021 3.75760 3.76637 3.77343 3.77721 3.78354 3.79052 3.80514 3.80794 3.81387 3.82206 3.83264 3.83725 3.84947 3.86109 3.86397 3.88673 3.89634 3.90522 3.91991 3.92636 3.93512 3.94246 3.95059 3.96227 3.96852 3.97724 3.98760 4.00001 4.00616 4.01452 4.03526 4.04163 4.04893 4.06431 4.10921 4.12479 4.13283 4.14566 4.16296 4.17535 4.18038 4.18948 4.19873 4.20531 4.21187 4.21331 4.22126 4.23229 4.23881 4.24979 4.26873 4.27172 4.28081 4.29086 4.30421 4.31356 4.31792 4.32314 4.32930 4.33159 4.33441 4.33997 4.34379 4.34682 4.35131 4.35582 4.36137 4.36820 4.37416 4.37627 4.38542 4.38680 4.39779 4.40162 4.41133 4.41424 4.41719 4.42506 4.42982 4.43312 4.44775 4.45688 4.46017 4.46767 4.47001 4.48035 4.48970 4.49348 4.49944 4.50819 4.51328 4.52534 4.53114 4.53698 4.54173 4.54614 4.55433 4.56739 4.57132 4.57452 4.58426 4.59416 4.59794 4.60098 4.61338 4.62030 4.62563 4.63227 4.64053 4.64822 4.65646 4.67161 4.68657 4.70044 4.71003 4.72337 4.73567 4.74690 4.75987 4.76424 4.77042 4.78808 4.79014 4.79891 4.80229 4.82187 4.83250 4.84775 4.88482 4.89841 4.91291 4.92363 4.95567 4.96540 4.98806 4.99551 5.00944 5.04406 5.10593 5.11177 5.13371 5.16727 5.18468 5.20618 5.23151 5.23690 5.24259 5.30870 5.31853 5.33590 5.33673 5.38856 5.39028 5.43889 5.46169 5.47382 5.48558 5.50658 5.51809 5.54193 5.54979 5.56691 5.58554 5.61530 5.61994 5.62988 5.67886 5.68991 5.72949 5.73218 5.76124 5.78446 5.79556 5.80763 5.81228 5.82529 5.82802 5.84878 5.86926 5.88009 5.88783 5.89855 5.91689 5.92628 5.94334 5.95207 5.96002 5.96132 5.96988 5.98491 5.99347 6.00991 6.01957 6.11964 6.16452 6.20345 6.24093 6.27036 6.36615 6.47086 6.50696 6.61954 6.65100 6.68520 6.78375 6.82432 6.92475 7.03564 7.04233 7.07825 7.08677 7.10609 7.12581 7.13207 7.14138 7.16028 7.17001 7.17933 7.19400 7.20839 7.21631 7.22979 7.26892 7.27133 7.27863 7.28625 7.29097 7.30204 7.30740 7.31197 7.31790 7.32779 7.33056 7.34073 7.34368 7.34637 7.36902 7.37871 7.39339 7.41579 7.42562 7.43047 7.43532 7.45033 7.45574 7.46743 7.47516 7.47751 7.49405 7.51654 7.52800 7.54084 7.55502 7.58248 7.60282 7.61274 7.62376 7.62803 7.63462 7.65697 7.66428 7.68162 7.68750 7.69685 7.70813 7.71227 7.76412 7.78677 7.82938 7.85520 7.86376 7.88636 7.90277 7.90664 7.92844 7.94081 7.94984 7.95632 7.95797 7.97275 7.97954 7.98990 8.00483 8.02169 8.02918 8.05769 8.08369 8.10157 8.10909 8.11407 8.15027 8.16008 8.18926 8.20638 8.22175 8.24052 8.27546 8.28796 8.29303 8.30432 8.32870 8.33756 8.39410 8.44612 8.45186 8.46293 8.48224 8.58313 8.59438 8.65213 8.70375 8.72024 8.73794 8.79935 8.88459 9.04792 9.37504 9.38948 10.20635 10.21627 10.89522 10.91856 11.17632 14.43396 14.47029 14.47453 14.47722 14.49571 14.50158 14.61019 14.64333 14.70226 14.81405 14.95526 15.05688 15.09246 15.12068 15.21920 24.00242 24.05543 24.30886 24.36467 24.43011 24.47000 24.55502 24.61694 24.63973 24.71987 24.95666 24.96562 24.97580 24.97892 25.17414 25.25748 25.37227 25.38331 25.40108 25.40648 25.79516 25.79981 37.02672 50.24068 50.29973 50.52090 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 49 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.490914 -0.675837 -0.803794 -1.052626 0.679237 -0.033768 0.171151 -0.850562 -0.625905 -0.443022 -0.485557 0.157051 0.716700 0.487262 0.551199 -0.548373 -0.253343 0.543198 -0.139467 -0.269058 0.540433 -0.109968 -0.469161 -0.102658 0.032831 -0.282226 0.125773 0.145380 0.368943 0.177092 0.148593 0.198735 0.152296 0.144232 0.149271 0.145125 0.171745 0.143417 0.141007 0.211256 0.200559 0.154722 0.137995 0.150896 0.141773 0.158301 0.132763 0.128883 0.128420 -0.00000 -1.4709 4.2048 0.9079 4.5463 -141.6002 -175.4339 -155.5457 -2.8934 -0.8524 2.4263 15.9264 -17.9073 1.9809 -2.8934 -0.8524 2.4263 1.9960 173.5678 -0.0823 -42.7478 -22.9662 19.9293 -3.9558 13.5040 -40.4272 -2.7706 -6184.9144 -6525.8778 -932.7289 -51.8660 97.5647 83.0378 76.9134 -31.8726 -10.7803 -2041.3499 -1267.7216 -1077.2796 -31.9498 -39.3133 10.4122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2024-10-22T00:00:00.000 0 Single Point Fenpropathrin CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1133.0143929 RMSD=4.877e-09 Dipole=0.9443285,-1.4897109,0.297033 Quadrupole=11.3629924,-12.6775824,1.3145901,3.8312084,1.5124046,-2.3127476 PG=C01 [X(C22H23N1O3)] 0 -0.0339334423 2.1578610675 0.4150203546 0 0.9405487977 1.6578874995 -1.5665505111 0 -2.3773082604 -2.2228020081 -1.0148409652 0 -2.1207933254 4.7611875178 0.6927506493 0 2.9541099628 0.0618614694 0.2690201575 0 3.6197956679 1.3951723378 0.0427490488 0 2.150733632 1.3655559215 0.5025777371 0 2.6074682199 -0.8382480044 -0.9065566901 0 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