Gaussian 16 GINC-FUENTE APULGAR Optimization Fenpropathrin CONF4 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:.0755,1.9525,.7637;.7609,2.1859,-1.3519;-2.2883,-2.2931,-.6892;-2.2727,3.5076,2.5123;2.8785,.0249,-.306;3.5927,1.3404,-.3509;2.2329,1.2631,.3211;2.2967,-.5748,-1.5659;3.3103,-1.0541,.6627;4.7632,1.5933,.5765;3.7854,2.0697,-1.6622;.9997,1.8507,-.2256;-1.2013,2.4174,.3921;-2.1122,1.3254,-.139;-1.7848,3.0164,1.596;-1.7284,-.0069,-.1144;-3.3472,1.6961,-.6507;-2.5948,-.9711,-.6183;-4.2044,.7234,-1.138;-3.8367,-.6098,-1.1245;-1.2451,-2.8186,.0189;-1.21,-2.7642,1.4063;-.249,-3.475,-.6878;-.1644,-3.3735,2.082;.7855,-4.0916,.0006;.8342,-4.0401,1.3855;2.2531,1.2702,1.4055;1.8946,.1505,-2.2662;3.066,-1.1484,-2.0868;1.4911,-1.2664,-1.313;3.6502,-.6663,1.6207;2.4803,-1.7334,.8631;4.1243,-1.6452,.2375;4.9285,2.6662,.6867;4.6243,1.1874,1.5767;5.6776,1.1598,.1668;3.8723,3.1431,-1.4871;4.7184,1.7372,-2.1219;2.9883,1.9269,-2.3824;-1.1192,3.2043,-.3667;-.7675,-.2964,.2887;-3.6444,2.7375,-.6654;-5.1701,1.0065,-1.5345;-4.4981,-1.3743,-1.5094;-1.9956,-2.2584,1.9529;-.2967,-3.5101,-1.7683;-.1368,-3.3333,3.1627;1.5586,-4.6089,-.5517;1.6427,-4.5197,1.9202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6507870/Gau-925558.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6507870/" 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 CONF4 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 1.3577 1.4087 1.1991 1.3589 1.3659 1.1485 1.4975 1.5308 1.5118 1.513 1.5188 1.5147 1.5127 1.4714 1.0846 1.0854 1.0918 1.0914 1.088 1.0911 1.0921 1.0911 1.0882 1.0917 1.0911 1.0919 1.0838 1.518 1.4658 1.0962 1.3867 1.3872 1.3908 1.0815 1.3851 1.0831 1.3889 1.3831 1.0816 1.0817 1.389 1.3865 1.386 1.0825 1.3872 1.0821 1.388 1.0818 1.3866 1.0819 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 116.7092 121.2953 120.4626 120.639 119.9976 115.7838 111.1298 119.7874 120.6832 115.4337 121.4799 110.5971 121.6231 114.0169 124.4474 115.1751 112.6126 114.5329 109.5672 110.0174 107.7123 107.4192 107.3205 113.4985 110.154 110.4546 107.3268 107.6291 107.5466 110.0606 113.6902 110.5604 107.0538 107.5425 107.6857 110.2051 109.0919 114.7577 107.4048 107.1453 107.9667 121.8655 109.2504 128.8685 113.5023 106.1946 110.5865 110.0284 108.6157 107.7546 121.2561 118.0975 120.6463 119.1603 120.6471 120.1925 119.5398 120.4161 120.0432 123.5652 115.8313 120.5763 120.596 119.8514 119.5525 119.4762 119.5098 121.0121 121.4705 117.8135 120.6305 119.2627 120.2875 120.4477 119.5546 119.5141 120.9262 120.6081 119.336 120.0536 120.3498 119.4777 120.1715 119.5896 120.1743 120.2357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 -1 -2 181.1916 estimate D2E/DX2|estimate D2E/DX2 177.8826 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 2.7051 -175.9784 84.4197 -154.5699 -37.9361 16.1118 -165.7782 60.7809 -122.5617 -146.2563 -2.0641 0.3022 144.4944 3.7019 143.9406 -134.126 6.1126 -35.2796 85.862 -156.3778 35.6709 156.8126 -85.4273 175.2729 -63.5855 54.1747 35.9358 156.3008 -85.0369 -33.2385 87.1264 -154.2112 -174.6783 -54.3133 64.3491 139.4208 -7.4673 1.0063 -145.8818 -159.2976 -39.2204 82.0379 -89.5751 30.5021 151.7604 53.2173 173.2945 -65.4472 153.3209 -88.9902 32.2803 80.6538 -161.6574 -40.3869 -59.5289 58.16 179.4304 126.0783 -52.4857 -162.2778 19.1583 -14.6595 166.7765 6.0918 -174.0256 -112.7391 67.1435 129.5326 -50.5848 -179.699 0.1655 0.4214 -179.7142 -179.7286 -0.0671 0.1548 179.8163 177.183 -0.8411 -2.6821 179.2939 -0.3224 179.7613 -179.9851 0.0986 -177.4916 2.0084 0.6792 -179.8208 -0.0915 -179.5838 179.825 0.3327 176.6303 -2.8485 0.0661 -179.4127 -176.1516 3.0377 0.5353 179.7246 -0.4452 -179.8945 179.0327 -0.4165 -0.7652 179.6033 -179.9428 0.4258 0.2182 -179.5254 179.6635 -0.0801 0.3922 -179.8643 -179.9789 -0.2354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2331.5310419402 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= 1.03D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 8.41D-07 NBFU= 708 Berny optimization. local minimum Step number 33 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00114 0.00153 0.00301 0.00356 0.00612 0.01009 0.01508 0.01863 0.02053 0.02072 0.02123 0.02228 0.02247 0.02251 0.02255 0.02259 0.02260 0.02261 0.02264 0.02269 0.02274 0.02275 0.02285 0.02296 0.02312 0.02429 0.02499 0.02785 0.03154 0.03432 0.03771 0.04743 0.05127 0.05439 0.05444 0.05462 0.05545 0.05812 0.05846 0.05921 0.05944 0.06104 0.06372 0.07119 0.07731 0.09055 0.09688 0.09773 0.12961 0.13936 0.15276 0.15616 0.15961 0.15968 0.15983 0.15995 0.15999 0.16000 0.16000 0.16000 0.16003 0.16008 0.16010 0.16013 0.16027 0.16038 0.16058 0.16068 0.16095 0.16185 0.16269 0.18056 0.18988 0.19693 0.20458 0.21975 0.21991 0.22069 0.22814 0.23263 0.23461 0.23611 0.24354 0.24604 0.24878 0.25745 0.26446 0.28342 0.28501 0.29739 0.30750 0.31100 0.31230 0.31399 0.32278 0.34170 0.34570 0.34597 0.34606 0.34642 0.34651 0.34681 0.34733 0.34833 0.35032 0.35206 0.35421 0.35442 0.35630 0.35693 0.35709 0.35755 0.35767 0.35779 0.35788 0.35800 0.35830 0.35905 0.36337 0.37005 0.38123 0.41427 0.42665 0.43310 0.43520 0.44510 0.46710 0.47666 0.47731 0.47838 0.47882 0.47982 0.48270 0.49331 0.51531 0.52614 0.55819 1.03211 1.35946 1.65812 -6.45096058e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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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3.10027 -0.05021 -0.00107 3.13164 3.07687 0.00117 -0.06730 3.14018 0.00258 3.13945 -3.13015 0.00672 -3.07918 0.05843 0.00031 3.13792 -0.00219 -3.13969 -3.13907 0.00661 3.07207 -0.06676 0.00466 -3.13418 -3.06721 0.06546 0.00437 3.13704 -0.00909 3.14132 3.12972 -0.00305 -0.00909 3.14018 -3.14151 0.00776 0.00445 -3.13885 3.13716 -0.00615 0.00473 -3.13515 3.13860 -0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.000494 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.379379e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 1.3808 1.4324 1.2068 1.3784 1.3822 1.152 1.5088 1.5513 1.5203 1.5209 1.5344 1.5231 1.5213 1.4709 1.0832 1.0871 1.0948 1.094 1.0896 1.0925 1.0953 1.0939 1.0898 1.0948 1.094 1.0949 1.0855 1.5293 1.4689 1.0953 1.391 1.3961 1.3949 1.08 1.3923 1.0841 1.392 1.3922 1.0837 1.0827 1.3952 1.3931 1.3932 1.0828 1.3929 1.083 1.3949 1.084 1.3943 1.084 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 49 116.1073 121.2918 120.2762 120.8413 119.5223 115.7077 111.4243 119.8826 120.309 115.4065 120.6172 111.1692 120.6909 114.4867 124.3716 116.0097 112.4873 113.5952 109.4226 109.8938 108.3421 107.8825 107.5131 113.3036 110.0943 110.0287 107.7275 107.906 107.5847 109.8452 113.375 110.1965 107.5346 107.7522 107.946 109.9104 109.2346 113.6383 107.6961 107.3737 108.8091 121.9223 109.0161 129.0168 112.4359 106.6673 108.8872 111.8081 108.5833 108.3472 120.3008 119.3129 120.3459 119.4018 120.8537 119.7443 119.5752 120.2868 120.136 122.5209 116.5533 120.8251 120.6515 119.7747 119.5732 119.2003 119.0697 121.7296 122.4626 116.6361 120.7735 119.1662 119.9811 120.8525 119.4891 118.8606 121.6483 120.6255 119.2836 120.089 120.3765 119.4786 120.1435 119.5661 120.1775 120.2563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 -1 180.7026 -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 4.9291 -172.8425 88.2434 -148.857 -32.1322 32.3867 -151.2384 43.2046 -140.8793 -146.7113 -1.7921 0.5565 145.4757 3.914 143.2956 -133.6913 5.6904 -37.5706 83.6365 -158.5284 33.0815 154.2886 -87.8763 172.3442 -66.4487 51.3864 34.5917 155.296 -86.2947 -34.584 86.1203 -155.4704 -175.5159 -54.8116 63.5977 140.5173 -7.6245 2.3028 -145.8389 -158.2389 -37.9119 83.1963 -88.1447 32.1823 153.2905 53.9072 174.2342 -64.6575 156.4306 -85.614 36.0858 83.9288 -158.1159 -36.4161 -55.8713 62.0841 -176.2162 126.9828 -50.5828 -162.244 20.1904 -13.1345 169.2999 -6.5367 175.7677 -126.4995 55.8048 114.0141 -63.6816 -177.7161 2.4347 -0.0444 -179.8936 177.6329 -2.8764 -0.0617 179.429 176.2904 0.0668 -3.8587 179.9176 0.1479 179.8767 -179.3435 0.3853 -176.423 3.3487 0.0177 179.7894 -0.1257 -179.8911 -179.8551 0.3795 176.0181 -3.8244 0.2671 -179.5754 -175.7398 3.7497 0.2499 179.7394 -0.5207 179.9844 179.3204 -0.1745 -0.5206 179.9196 -179.9955 0.4447 0.255 -179.8431 179.7458 -0.3522 0.2712 -179.6307 179.8281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0566321416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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5.249498 4.236690 6.068446 2.856077 5.024933 2.375053 4.758325 3.591976 0.000000 4.930760 5.999574 2.403354 6.456540 5.237060 6.557523 5.408306 5.091620 4.889800 7.440097 7.598420 5.370566 5.279895 4.463903 5.812134 3.191214 5.356583 3.038396 5.253882 4.236243 1.388992 0.000000 5.627589 5.788422 2.357034 7.943030 4.709166 6.169264 5.443045 3.957635 4.511410 7.239335 6.925977 5.489594 6.065714 5.178406 7.050666 3.813785 6.028287 3.431738 5.785687 4.612086 1.386513 2.411258 0.000000 5.491992 6.599590 3.654886 7.209638 5.148904 6.500466 5.508711 5.215104 4.412211 7.156596 7.697301 5.828624 6.120919 5.550363 6.610011 4.313289 6.580183 4.355466 6.593546 5.604046 2.394272 1.386040 2.772985 0.000000 6.133371 6.421604 3.627505 8.567884 4.628268 6.124645 5.556158 4.135960 4.004944 6.962212 7.051703 5.950519 6.816746 6.144921 7.724970 4.797708 7.141510 4.641868 7.027085 5.895199 2.396707 2.778497 1.387212 2.397958 0.000000 6.072343 6.801530 4.135948 8.239478 4.854329 6.290805 5.586855 4.780975 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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:-.2266,-2.0117,.8081;-1.042,-2.1964,-1.2958;2.4305,1.8904,-.9541;1.8592,-4.0872,2.3953;-2.7054,.3447,-.3054;-3.6542,-.8258,-.2268;-2.2584,-.9652,.3951;-2.0784,.7352,-1.6343;-2.8799,1.5521,.6027;-4.8111,-.7997,.7634;-4.0235,-1.6004,-1.4829;-1.1763,-1.7865,-.1687;.975,-2.6636,.3806;2.0325,-1.6743,-.1112;1.4553,-3.4528,1.5226;1.7252,-.3235,-.237;3.2933,-2.1481,-.4785;2.689,.5547,-.7328;4.2438,-1.2594,-.9738;3.9497,.0952,-1.103;1.5419,2.5908,-.1602;1.5152,2.4605,1.2287;.7193,3.5113,-.8057;.6482,3.2611,1.9692;-.1352,4.3134,-.0528;-.1768,4.1904,1.3355;-2.2114,-.903,1.4755;-1.8163,-.1154,-2.2584;-2.7738,1.3706,-2.1922;-1.1686,1.317,-1.4599;-3.2553,1.296,1.593;-1.9245,2.066,.7317;-3.5798,2.2633,.1509;-5.1468,-1.8202,.9693;-4.5535,-.3401,1.7173;-5.6577,-.2486,.3411;-4.349,-2.6101,-1.2158;-4.8612,-1.1016,-1.9811;-3.2053,-1.6999,-2.1893;.7337,-3.3516,-.4367;.7531,.0521,.0462;3.5349,-3.1995,-.3714;5.2242,-1.6233,-1.2579;4.6749,.8012,-1.4876;2.165,1.7457,1.7177;.7684,3.5896,-1.8848;.6257,3.1613,3.0484;-.7742,5.0305,-.5551;-.8466,4.8111,1.9188; 0.2177326 0.1952916 0.1242791 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= 1.13D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 7.00D-07 NBFU= 708 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. 1 -8.74994072e-01 1.41161323e+00 -5.62600491e-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 0.003152288 -0.003263129 0.012927252 -0.001397404 0.003185282 -0.014716449 -0.006332402 -0.007312242 -0.007190591 -0.003668591 0.003252069 0.007077987 0.000541275 -0.006256317 -0.002006533 0.005552387 0.002770348 -0.001874077 -0.005435483 0.004235911 0.006528809 -0.002491999 -0.001598857 -0.003795749 0.000523788 -0.002890087 0.003570040 0.002883311 0.000656878 0.003686391 -0.000028991 0.001806022 -0.004419527 0.009913190 -0.003881526 0.002053282 -0.009672023 0.005815142 -0.000539239 0.000187764 0.000377952 -0.001242680 0.002169916 0.000235169 -0.003214600 0.005331513 -0.001208215 0.002011733 -0.002062677 0.005184677 -0.000784789 -0.002706208 0.006063163 0.000949660 -0.004636314 0.001268452 -0.001953154 -0.003918419 -0.002846571 -0.002418811 0.006316373 -0.002043955 0.003414274 -0.003675609 0.001633387 0.003529052 0.000301904 -0.001398431 -0.005269411 0.000115840 0.000422608 0.005500869 0.003659224 -0.002346901 -0.002511733 0.003962881 -0.002400397 0.002338970 -0.001498740 0.000416786 -0.000701183 -0.000672947 0.002379889 0.000319374 0.001756177 -0.001186429 -0.000704115 -0.001143329 -0.001058079 0.000663612 0.000447046 0.000750635 0.000880229 -0.001256489 -0.000991575 -0.000041722 0.001488188 -0.001072042 -0.001226829 0.000158968 0.002101716 -0.000163210 -0.000478146 -0.000751245 0.000969915 0.001636780 -0.000897176 -0.001095980 0.000049260 0.001962286 0.000566049 0.002067322 -0.000715568 -0.000600488 -0.002327164 -0.000401050 0.000493456 0.001935222 -0.001060603 -0.000202455 -0.000241208 0.000661880 -0.000408149 0.000028236 0.001006652 0.000219519 -0.001394037 0.000400933 -0.000612198 0.000449134 -0.001538509 0.000025549 -0.000893003 0.000972910 -0.000942379 -0.001103638 0.000780852 -0.000736622 0.000035961 0.000029953 0.001657305 0.001180376 -0.000683596 -0.000782586 0.001190499 -0.000569055 0.000771936 0.014716449 0.003302204 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1132.93483215630 -1132.93483918587 -0.000007029578 -1132.93483884339 0.000000342488 -1132.93483934178 -0.000000498395 -1132.93483934767 -0.000000005890 -1132.93483934938 -0.000000001706 -1132.93483934975 -0.000000000373 -1132.93483934991 -0.000000000156 -1132.93483934990 0.000000000004 -1132.93483935 9 1.128077511008e+03 -7.285925119966e+03 2.700033619333e+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) PT162253.800S 2024-10-22T17:18:37.000 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 0.190126 -0.141911 0.051881 -0.258502 0.198211 0.523632 0.094285 -0.715004 -0.441245 -0.439505 -0.594501 -0.991592 0.991222 0.559695 -0.567947 0.986516 -0.342831 -1.212385 -0.124239 -0.592799 -0.290215 -0.191694 0.031599 -0.004447 0.068915 -0.210259 0.171051 0.158124 0.148714 0.181240 0.126970 0.190672 0.145243 0.148381 0.125244 0.148183 0.145341 0.140651 0.153437 0.220169 0.170784 0.121270 0.132140 0.131399 0.140444 0.137293 0.130618 0.126944 0.128681 -0.00000 -19.18916 -19.17923 -19.12949 -14.32648 -10.32069 -10.29326 -10.25592 -10.25363 -10.22179 -10.21423 -10.20978 -10.20733 -10.19872 -10.19521 -10.19423 -10.19383 -10.19364 -10.19198 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3.53596 3.54676 3.60078 3.61121 3.61982 3.63928 3.67195 3.67858 3.70377 3.71606 3.73308 3.77821 3.78954 3.80135 3.82334 3.84374 3.85028 3.86511 3.87722 3.88843 3.98102 3.98634 4.01577 4.02432 4.02775 4.03094 4.07200 4.10206 4.13803 4.14858 4.16259 4.16967 4.19644 4.25426 4.26190 4.31178 4.33180 4.57386 4.58183 4.62943 4.83060 4.85153 5.12435 5.13207 5.15544 5.29174 5.42217 5.43329 5.66968 5.89322 5.90728 23.59205 23.62902 23.75841 23.78286 23.80804 23.86923 23.93535 23.94108 23.95139 23.95771 23.96232 23.97275 23.99215 24.00250 24.01163 24.06404 24.06559 24.08431 24.09323 24.17963 24.18394 24.34706 35.88410 49.92931 49.97819 50.03868 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 0.179669 -0.138344 0.025410 -0.250468 0.098755 0.626404 0.086495 -0.686191 -0.419104 -0.440526 -0.603383 -0.980597 0.886401 0.412198 -0.584722 0.856633 -0.413838 -0.893100 -0.185996 -0.377766 -0.410433 -0.037028 0.047366 -0.072254 -0.061051 -0.143928 0.172568 0.165938 0.150378 0.178147 0.125462 0.196820 0.145006 0.149668 0.125511 0.149138 0.143425 0.142985 0.154557 0.233464 0.177190 0.130663 0.135776 0.133475 0.146609 0.135816 0.131316 0.128362 0.127123 -0.00000 -8.92290268e-01 1.42998041e+00 -4.65867689e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2680 3.6346 -1.1841 4.4448 -143.7339 -164.3826 -163.2241 -1.8332 -8.5292 11.0539 13.3796 -7.2691 -6.1106 -1.8332 -8.5292 11.0539 2.8636 60.0271 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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:.0521,2.0429,.7392;.7982,2.266,-1.3866;-2.0679,-2.2467,-.841;-2.2741,3.8639,2.3045;2.8144,.0143,-.3524;3.5929,1.3066,-.3313;2.202,1.2732,.3158;2.2252,-.5044,-1.6544;3.17,-1.1256,.5895;4.7589,1.4743,.6341;3.8299,2.0812,-1.619;1.0071,1.9175,-.2502;-1.2354,2.5077,.3173;-2.1537,1.3657,-.1201;-1.801,3.2617,1.4439;-1.6643,.0667,-.2097;-3.4741,1.648,-.4749;-2.5052,-.9526,-.6565;-4.3005,.6202,-.9212;-3.8236,-.6845,-1.0138;-1.0774,-2.7901,-.0447;-1.0455,-2.6098,1.3385;-.1462,-3.6099,-.6783;-.0634,-3.2572,2.0851;.8239,-4.2601,.081;.8716,-4.0849,1.4635;2.1824,1.2423,1.3984;1.837,.28,-2.2993;2.9924,-1.0564,-2.2068;1.4078,-1.1998,-1.4421;3.523,-.7863,1.5629;2.2973,-1.7617,.7552;3.954,-1.7485,.1454;4.9534,2.5379,.8003;4.5837,1.0165,1.6074;5.6664,1.0312,.2113;4.0168,3.1347,-1.391;4.7202,1.6859,-2.119;2.994,2.0425,-2.3103;-1.1056,3.1939,-.5264;-.6448,-.1613,.0643;-3.8572,2.6591,-.3959;-5.3265,.8354,-1.1956;-4.4504,-1.4966,-1.3602;-1.7797,-1.9752,1.8185;-.2023,-3.7312,-1.7531;-.0367,-3.1183,3.1598;1.5476,-4.8989,-.4121;1.6307,-4.5869,2.0515; Optimization Fenpropathrin CONF4 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 1.3808 1.4324 1.2068 1.3784 1.3822 1.152 1.5088 1.5513 1.5203 1.5209 1.5344 1.5231 1.5213 1.4709 1.0832 1.0871 1.0948 1.094 1.0896 1.0925 1.0953 1.0939 1.0898 1.0948 1.094 1.0949 1.0855 1.5293 1.4689 1.0953 1.391 1.3961 1.3949 1.08 1.3923 1.0841 1.392 1.3922 1.0837 1.0827 1.3952 1.3931 1.3932 1.0828 1.3929 1.083 1.3949 1.084 1.3943 1.084 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 49 116.1073 121.2918 120.2762 120.8413 119.5223 115.7077 111.4243 119.8826 120.309 115.4065 120.6172 111.1692 120.6909 114.4867 124.3716 116.0097 112.4873 113.5952 109.4226 109.8938 108.3421 107.8825 107.5131 113.3036 110.0943 110.0287 107.7275 107.906 107.5847 109.8452 113.375 110.1965 107.5346 107.7522 107.946 109.9104 109.2346 113.6383 107.6961 107.3737 108.8091 121.9223 109.0161 129.0168 112.4359 106.6673 108.8872 111.8081 108.5833 108.3472 120.3008 119.3129 120.3459 119.4018 120.8537 119.7443 119.5752 120.2868 120.136 122.5209 116.5533 120.8251 120.6515 119.7747 119.5732 119.2003 119.0697 121.7296 122.4626 116.6361 120.7735 119.1662 119.9811 120.8525 119.4891 118.8606 121.6483 120.6255 119.2836 120.089 120.3765 119.4786 120.1435 119.5661 120.1775 120.2563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 45 45 -1 -2 180.7026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.9688 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 4.9291 -172.8425 88.2434 -148.857 -32.1322 32.3867 -151.2384 43.2046 -140.8793 -146.7113 -1.7921 0.5565 145.4757 3.914 143.2956 -133.6913 5.6904 -37.5706 83.6365 -158.5284 33.0815 154.2886 -87.8763 172.3442 -66.4487 51.3864 34.5917 155.296 -86.2947 -34.584 86.1203 -155.4704 -175.5159 -54.8116 63.5977 140.5173 -7.6245 2.3028 -145.8389 -158.2389 -37.9119 83.1963 -88.1447 32.1823 153.2905 53.9072 174.2342 -64.6575 156.4306 -85.614 36.0858 83.9288 -158.1159 -36.4161 -55.8713 62.0841 -176.2162 126.9828 -50.5828 -162.244 20.1904 -13.1345 169.2999 -6.5367 175.7677 -126.4995 55.8048 114.0141 -63.6816 -177.7161 2.4347 -0.0444 -179.8936 177.6329 -2.8764 -0.0617 179.429 176.2904 0.0668 -3.8587 179.9176 0.1479 179.8767 -179.3435 0.3853 -176.423 3.3487 0.0177 179.7894 -0.1257 -179.8911 -179.8551 0.3795 176.0181 -3.8244 0.2671 -179.5754 -175.7398 3.7497 0.2499 179.7394 -0.5207 179.9844 179.3204 -0.1745 -0.5206 179.9196 -179.9955 0.4447 0.255 -179.8431 179.7458 -0.3522 0.2712 -179.6307 179.8281 -0.0738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00122 0.00139 0.00166 0.00202 0.00219 0.00360 0.01473 0.01568 0.01684 0.01736 0.01754 0.01823 0.01835 0.01911 0.01952 0.02004 0.02131 0.02237 0.02298 0.02347 0.02364 0.02514 0.02530 0.02594 0.02654 0.02753 0.02949 0.02985 0.03095 0.03388 0.03722 0.03929 0.04182 0.04355 0.04415 0.04489 0.04619 0.04651 0.04728 0.04794 0.04842 0.05458 0.06068 0.06315 0.06423 0.06643 0.07689 0.08608 0.10798 0.10888 0.11203 0.11305 0.11340 0.11491 0.11859 0.11949 0.11954 0.12118 0.12203 0.12352 0.12443 0.12576 0.12766 0.13321 0.13534 0.14249 0.14431 0.15078 0.15344 0.15643 0.16511 0.16822 0.16908 0.17252 0.17678 0.18097 0.18470 0.18954 0.19322 0.19386 0.19636 0.19765 0.20591 0.21215 0.21803 0.22541 0.23227 0.24463 0.25821 0.27400 0.27989 0.28709 0.29732 0.29924 0.30467 0.30864 0.31071 0.32053 0.32647 0.32784 0.32845 0.32902 0.32965 0.33007 0.33375 0.33551 0.33662 0.33819 0.34283 0.34373 0.35049 0.35148 0.35437 0.35467 0.35493 0.35610 0.35688 0.35799 0.35967 0.36000 0.36084 0.36125 0.36300 0.37136 0.39154 0.39680 0.40633 0.41040 0.43495 0.45639 0.46139 0.46336 0.46600 0.46705 0.49367 0.50932 0.51932 0.85068 1.19571 1.25363 Angle between quadratic step and forces= 87.91 degrees. 1 2 0.00053070 0.00000031 0.00000005 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 2.60940 2.70682 2.28056 2.60472 2.61201 2.17692 2.85114 2.93146 2.87301 2.87402 2.89963 2.87819 2.87480 2.77951 2.04693 2.05434 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5.539789 4.319811 2.791153 5.069891 2.423532 2.419295 1.392019 1.392190 0.000000 5.024793 5.557293 1.382217 7.157302 4.806888 6.219082 5.234077 4.327008 4.605819 7.260125 7.091559 5.152617 5.312537 4.293574 6.274137 2.921138 5.062231 2.406137 4.773584 3.593708 0.000000 4.817843 5.882098 2.434630 6.659721 4.964276 6.296086 5.164298 4.907875 4.531473 7.132152 7.383870 5.218608 5.221861 4.377230 5.920928 3.153305 5.226430 2.976118 5.112207 4.118057 1.395225 0.000000 5.831189 5.993353 2.361702 8.323623 4.691128 6.186525 5.508850 4.027486 4.333180 7.185562 7.005929 5.662661 6.293058 5.394238 7.379813 4.005180 6.225884 3.553392 5.933881 4.711063 1.393059 2.424080 0.000000 5.469532 6.580357 3.687966 7.459590 4.992616 6.327363 5.365365 5.176806 4.151582 6.909986 7.574723 5.777325 6.142687 5.531999 6.776967 4.344752 6.499785 4.334741 6.482682 5.510104 2.404620 1.393178 2.787010 0.000000 6.384036 6.689128 3.642242 8.974398 4.735037 6.230963 5.707155 4.368127 3.948145 6.976672 7.220638 6.189158 7.078049 6.368272 8.082384 4.999604 7.327101 4.750358 7.147059 5.965109 2.406507 2.792641 1.392936 2.410229 0.000000 6.224627 6.961522 4.162958 8.589888 4.886282 6.300376 5.638849 4.936955 3.847615 6.834070 7.501586 6.243737 7.015370 6.431850 7.817712 5.144489 7.450393 5.070357 7.387517 6.304357 2.783801 2.422105 2.418407 1.394883 1.394328 0.000000 2.369333 3.274230 5.937397 5.249230 2.229936 2.232809 1.083187 3.517397 2.690075 2.697484 3.538735 2.134348 3.801523 4.595966 4.466346 4.331900 5.972448 5.569070 6.913450 6.753064 5.382327 5.026087 5.768787 5.075493 5.818664 5.486470 0.000000 3.940348 2.420047 4.874316 7.137281 2.194616 2.830183 2.821127 1.087112 3.478181 4.309136 2.771043 2.751170 4.609693 4.674768 6.011472 4.083102 5.779971 4.803495 6.299526 5.884389 4.796178 5.467504 4.657523 5.945299 5.225393 5.843219 3.836464 0.000000 5.189360 4.065198 5.374733 8.502732 2.148682 3.075994 3.523554 1.094756 2.802749 4.194747 3.300223 4.075966 6.078471 6.058242 7.412843 5.189836 7.219985 5.712931 7.592705 6.929591 4.923773 5.593384 4.325188 5.709746 4.494408 5.209621 4.351699 1.768994 0.000000 4.136557 3.519495 3.679348 7.296204 2.154078 3.505750 3.136389 1.093961 2.690374 4.763548 4.081997 3.361365 4.881367 4.584062 6.207337 3.544142 5.733987 3.998788 6.014033 5.274201 3.264719 3.967165 2.967666 4.340319 3.467852 4.129608 3.825207 1.763213 1.765227 0.000000 4.552954 5.043886 6.258494 7.468589 2.193499 2.823650 2.746203 3.480620 1.089610 2.738763 4.294292 4.114321 5.919771 6.299804 6.689208 5.547726 7.683555 6.425931 8.327984 7.786017 5.269072 4.924032 5.143788 4.386352 4.642000 4.233257 2.437032 4.346965 3.816413 3.697941 0.000000 4.417683 4.801813 4.673131 7.412501 2.156022 3.503307 3.068018 2.718878 1.092542 4.067666 4.770029 4.026429 5.558726 5.509803 6.519627 4.468614 6.815305 5.070728 7.212149 6.461891 3.617530 3.497692 3.382584 3.094870 2.977854 2.816338 3.074177 3.702787 3.123129 2.436215 1.762343 0.000000 5.472774 5.331260 6.122373 8.657295 2.157270 3.113024 3.496991 2.788512 1.095315 3.357571 4.218364 4.720165 6.713702 6.860862 7.740027 5.914873 8.191249 6.557252 8.653557 7.935152 5.141580 5.211478 4.577640 4.709327 4.013688 4.086214 3.694973 3.817429 2.633705 3.050236 1.766590 1.765342 0.000000 4.926530 4.703402 8.653513 7.500432 3.503161 2.155814 3.066581 4.766949 4.079941 1.093890 2.706207 4.130547 6.207630 7.261608 6.823457 7.135853 8.569699 8.362806 9.605955 9.524177 8.091482 7.923032 8.123256 7.771857 7.986379 7.807822 3.116785 4.941365 5.080068 5.618672 3.698356 5.053985 4.449793 0.000000 4.726789 4.985539 7.803007 7.458079 2.824117 2.196434 2.721487 4.302914 2.761070 1.089752 3.480072 4.129747 6.144101 6.964100 6.769987 6.575863 8.346442 7.697816 9.245547 8.969270 7.019174 6.701555 7.000058 6.331605 6.656506 6.310756 2.420923 4.832084 4.623567 4.929285 2.092247 3.697611 3.190505 1.761378 0.000000 5.729087 5.270481 8.465860 8.686603 3.079878 2.160960 3.474414 4.204871 3.320663 1.094820 2.797316 4.765274 7.058771 7.834249 7.890321 7.405884 9.186956 8.453672 10.039446 9.721388 7.755478 7.718612 7.491192 7.398135 7.173895 7.122700 3.686722 4.640216 4.166031 5.083961 3.118423 4.409845 3.265497 1.767918 1.766753 0.000000 4.631246 3.333809 8.141553 7.332353 3.501599 2.155166 3.109962 4.064759 4.773843 2.721845 1.094020 3.441105 5.558511 6.543657 6.472988 6.563808 7.691756 7.731937 8.701754 8.729316 7.928910 8.128735 7.957933 8.341934 8.188065 8.376352 3.837572 3.704841 4.390973 5.059399 4.933929 5.615823 5.119573 2.456623 3.714577 3.116614 0.000000 5.485175 4.031734 7.948285 8.557459 3.089780 2.147190 3.526995 3.352316 4.200385 2.761455 1.094861 4.163242 6.486865 7.165714 7.596243 6.857754 8.357631 7.829863 9.161981 8.935112 7.612453 7.978072 7.335030 8.061694 7.441470 7.806896 4.359921 3.212681 3.242412 4.444876 4.593625 5.100680 4.184435 3.050013 3.788455 2.598907 1.767424 0.000000 4.237252 2.392687 6.795440 7.236497 2.824731 2.194717 2.848821 2.740027 4.298442 3.479551 1.085478 2.864847 5.000877 5.635042 6.210708 5.478736 6.735033 6.476676 7.560542 7.456364 6.712961 7.160659 6.668882 7.533528 7.081666 7.502737 3.879914 2.108310 3.100622 3.712437 4.825319 4.935037 4.617736 3.709517 4.350647 3.810918 1.756230 1.772944 0.000000 2.065682 2.285914 5.533978 3.134975 5.050445 5.067181 3.916509 5.103323 6.179379 6.220676 5.176086 2.483771 1.095267 2.146157 2.090479 3.192522 2.828810 4.378327 4.121513 4.760996 6.003496 6.096306 6.872828 7.037272 7.723585 7.800669 4.280795 4.504838 6.138619 5.144021 6.452221 6.146605 7.104792 6.237124 6.454673 7.147183 5.195228 6.224969 4.616849 0.000000 2.408204 3.174725 2.682102 4.886212 3.488633 4.502095 3.197695 3.362753 3.969699 5.674497 5.280617 2.673740 2.745198 2.154584 3.867442 1.080018 3.401333 2.146421 3.866014 3.397220 2.666479 2.789203 3.562753 3.742535 4.354007 4.433080 3.426792 3.455543 4.380387 2.749723 4.472870 3.419767 4.865613 6.258287 5.577251 6.424543 5.891654 6.079562 4.871954 3.437807 0.000000 4.117189 4.775815 5.240837 3.354156 7.176869 7.572157 6.256323 6.970393 8.042203 8.758000 7.805259 4.922669 2.721327 2.156643 2.824199 3.400617 1.084136 3.865268 2.151605 3.400344 6.127390 6.218985 7.290518 7.453267 8.367473 8.443973 6.457899 6.458127 8.000044 6.611070 8.377035 7.664654 8.985212 8.892223 8.829544 9.680821 7.950876 8.802671 7.140320 2.806107 4.299525 0.000000 5.842227 6.292486 4.499305 5.544375 8.225600 8.973594 7.691254 7.683342 8.900761 10.269994 9.250542 6.494590 4.671512 3.391901 5.028252 3.869743 2.147397 3.383393 1.083686 2.145171 5.702992 6.051326 6.845730 7.430518 8.088301 8.348454 7.954816 7.269370 8.591019 7.039505 9.410245 8.286973 9.726367 10.609350 10.300632 11.084354 9.624106 10.124827 8.481233 4.881258 4.949693 2.474730 0.000000 6.099825 6.457954 2.551195 6.848431 7.488383 8.579656 7.398329 6.755291 7.874605 9.880024 9.023909 6.532383 5.402252 3.873644 6.125646 3.395532 3.409570 2.138838 2.167022 1.082732 3.844585 4.485046 4.843248 5.849381 6.126298 6.557132 7.688002 6.600753 7.503655 5.866298 8.521919 7.076510 8.541847 10.458241 9.835523 10.545561 9.651068 9.736657 8.297379 5.820942 4.277244 4.307110 2.496549 0.000000 4.545945 5.908156 2.688821 5.880102 5.456874 6.652586 5.353936 5.501236 5.170352 7.487088 7.729094 5.215301 4.758790 3.880633 5.250366 2.880264 4.610626 2.774470 4.538322 3.723610 2.151472 1.082755 3.402158 2.158814 3.875337 3.406842 5.121272 5.926514 6.310309 4.625295 5.440358 4.218858 5.977120 8.169412 7.034848 8.189438 8.367316 8.435405 7.481818 5.716006 2.766913 5.540423 5.437250 4.179163 0.000000 6.294146 6.091141 2.552677 8.856746 5.009110 6.465577 5.924958 4.039135 4.863013 7.576899 7.075324 5.969001 6.654149 5.696727 7.853526 4.352422 6.424515 3.771819 6.035092 4.789933 2.137777 3.395015 1.083047 3.869785 2.167120 3.409448 6.352474 4.532874 4.191167 3.016128 5.791830 4.051975 4.980908 8.508907 7.532554 7.809000 8.066752 7.328635 6.622838 7.090719 4.030276 7.485749 6.886428 4.816073 4.281135 0.000000 5.701293 7.096313 4.570819 7.381606 5.502515 6.703793 5.690787 5.926644 4.567304 7.104162 8.051193 6.170663 6.416238 5.945191 6.838268 4.913909 6.909725 5.034723 6.986524 6.138703 3.385228 2.143256 3.871046 1.084047 3.394618 2.153379 5.200113 6.697870 6.498213 5.190841 4.545230 3.615248 5.185375 7.903142 6.391783 7.644410 8.731565 8.577483 8.108075 7.387465 4.323906 7.785761 7.910988 6.522384 2.478741 4.953765 0.000000 7.193794 7.269676 4.504422 9.938406 5.074318 6.534391 6.249294 4.616805 4.227710 7.212900 7.442300 6.839757 7.945751 7.282143 9.014113 5.917292 8.251253 5.662001 8.057291 6.853719 3.387101 3.876614 2.145075 3.395011 1.083984 2.153404 6.433914 5.519701 4.480345 3.842405 4.971568 3.430324 4.003364 8.268963 6.949063 7.247077 8.461393 7.505935 7.340227 8.517452 5.242033 9.291701 8.986080 6.960630 4.959295 2.494744 4.294069 0.000000 6.940314 7.712080 5.246220 9.312746 5.324572 6.652869 6.138378 5.545625 4.060472 6.966576 7.922869 6.927778 7.845698 7.380402 8.587612 6.133973 8.444846 6.135742 8.433874 7.373926 3.867327 3.402810 3.400547 2.153886 2.154220 1.083528 5.891513 6.531375 5.696594 4.871052 4.273611 3.179070 4.133660 7.960393 6.349493 7.157937 8.784486 8.141582 8.051865 8.641423 5.358466 9.413379 9.399362 7.626892 4.301924 4.308905 2.483039 2.484625 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:-.2266,-2.0117,.8081;-1.042,-2.1964,-1.2958;2.4305,1.8904,-.9541;1.8592,-4.0872,2.3953;-2.7054,.3447,-.3054;-3.6542,-.8258,-.2268;-2.2584,-.9652,.3951;-2.0784,.7352,-1.6343;-2.8799,1.5521,.6027;-4.8111,-.7997,.7634;-4.0235,-1.6004,-1.4829;-1.1763,-1.7865,-.1687;.975,-2.6636,.3806;2.0325,-1.6743,-.1112;1.4553,-3.4528,1.5226;1.7252,-.3235,-.237;3.2933,-2.1481,-.4785;2.689,.5547,-.7328;4.2438,-1.2594,-.9738;3.9497,.0952,-1.103;1.5419,2.5908,-.1602;1.5152,2.4605,1.2287;.7193,3.5113,-.8057;.6482,3.2611,1.9692;-.1352,4.3134,-.0528;-.1768,4.1904,1.3355;-2.2114,-.903,1.4755;-1.8163,-.1154,-2.2584;-2.7738,1.3706,-2.1922;-1.1686,1.317,-1.4599;-3.2553,1.296,1.593;-1.9245,2.066,.7317;-3.5798,2.2633,.1509;-5.1468,-1.8202,.9693;-4.5535,-.3401,1.7173;-5.6577,-.2486,.3411;-4.349,-2.6101,-1.2158;-4.8612,-1.1016,-1.9811;-3.2053,-1.6999,-2.1893;.7337,-3.3516,-.4367;.7531,.0521,.0462;3.5349,-3.1995,-.3714;5.2242,-1.6233,-1.2579;4.6749,.8012,-1.4876;2.165,1.7457,1.7177;.7684,3.5896,-1.8848;.6257,3.1613,3.0484;-.7742,5.0305,-.5551;-.8466,4.8111,1.9188; 0.2177326 0.1952916 0.1242791 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= 1.13D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 7.00D-07 NBFU= 708 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. 1 Closed 1 1 1 -1132.93483934982 -1132.93483934981 0.000000000014 -1132.93483935 2 1.128077511956e+03 -7.285925124582e+03 2.700033623001e+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 76.99% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.72D-14 1.00D-09 XBig12= 2.68D+02 6.02D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.72D-14 1.00D-09 XBig12= 6.96D+01 1.53D+00. 147 vectors produced by pass 2 Test12= 5.72D-14 1.00D-09 XBig12= 8.24D-01 7.68D-02. 147 vectors produced by pass 3 Test12= 5.72D-14 1.00D-09 XBig12= 3.52D-03 4.22D-03. 147 vectors produced by pass 4 Test12= 5.72D-14 1.00D-09 XBig12= 1.01D-05 2.72D-04. 127 vectors produced by pass 5 Test12= 5.72D-14 1.00D-09 XBig12= 1.67D-08 8.73D-06. 44 vectors produced by pass 6 Test12= 5.72D-14 1.00D-09 XBig12= 2.04D-11 2.78D-07. 3 vectors produced by pass 7 Test12= 5.72D-14 1.00D-09 XBig12= 2.62D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 909 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.682 -36.308 286.891 -10.923 -7.314 223.180 400.888 -61.085 422.560 -16.932 -22.111 385.121 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT64199.800S 2024-10-22T19:32:51.000 -19.18916 -19.17923 -19.12949 -14.32648 -10.32069 -10.29326 -10.25592 -10.25363 -10.22179 -10.21423 -10.20978 -10.20733 -10.19872 -10.19521 -10.19423 -10.19383 -10.19364 -10.19198 -10.19053 -10.19001 -10.18923 -10.18788 -10.17342 -10.17097 -10.16675 -10.16438 -1.12937 -1.09888 -1.04551 -0.92508 -0.89784 -0.88729 -0.87262 -0.81906 -0.78176 -0.76936 -0.76742 -0.76334 -0.74597 -0.72546 -0.71299 -0.68591 -0.66606 -0.65290 -0.63538 -0.62443 -0.60593 -0.58175 -0.57212 -0.54120 -0.53205 -0.52462 -0.52286 -0.50717 -0.49855 -0.48977 -0.48859 -0.48207 -0.48063 -0.46705 -0.46197 -0.45721 -0.44565 -0.44424 -0.42728 -0.42437 -0.41964 -0.41852 -0.40645 -0.40475 -0.40096 -0.39428 -0.39332 -0.39081 -0.38572 -0.38435 -0.38049 -0.37955 -0.37850 -0.37361 -0.36338 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1.75349 1.76461 1.76920 1.77186 1.77348 1.78587 1.79637 1.79894 1.80327 1.80616 1.82210 1.83160 1.84032 1.84923 1.85584 1.87798 1.88996 1.89497 1.90170 1.90790 1.91764 1.92157 1.92432 1.92930 1.93448 1.94100 1.94505 1.94824 1.95656 1.96188 1.96935 1.98168 1.98559 1.99389 1.99623 2.00282 2.00606 2.00907 2.01640 2.02999 2.03939 2.04777 2.05956 2.06903 2.08010 2.08173 2.09513 2.09944 2.10556 2.10900 2.12200 2.12729 2.15709 2.16198 2.16378 2.17218 2.18624 2.19484 2.20589 2.22275 2.23929 2.24403 2.26958 2.27570 2.28775 2.32867 2.33479 2.34397 2.35340 2.39200 2.39625 2.40848 2.40983 2.41418 2.42599 2.43102 2.44449 2.45734 2.47103 2.48320 2.48601 2.49358 2.49882 2.51075 2.52282 2.52721 2.54555 2.55191 2.55581 2.56387 2.58543 2.60146 2.60975 2.61648 2.62207 2.62516 2.62889 2.63719 2.65019 2.65457 2.67160 2.67378 2.68116 2.68504 2.70090 2.70266 2.70874 2.71925 2.72171 2.72870 2.73234 2.74379 2.74788 2.75208 2.76012 2.76425 2.76943 2.77730 2.78356 2.78400 2.79515 2.80370 2.80906 2.81963 2.83072 2.83217 2.84437 2.85195 2.86360 2.86628 2.87062 2.87636 2.88591 2.89388 2.90051 2.90229 2.91926 2.93090 2.93293 2.94197 2.94825 2.95682 2.96825 2.97973 2.98113 3.00232 3.01283 3.05248 3.06903 3.07103 3.07681 3.08156 3.08900 3.10668 3.11917 3.13045 3.13624 3.14824 3.15711 3.17111 3.18065 3.19321 3.20499 3.22339 3.23112 3.24410 3.26721 3.32279 3.33184 3.35018 3.36150 3.36960 3.38080 3.39045 3.42500 3.45498 3.50617 3.51450 3.53596 3.54676 3.60078 3.61121 3.61982 3.63928 3.67195 3.67858 3.70377 3.71606 3.73308 3.77821 3.78954 3.80135 3.82334 3.84374 3.85028 3.86511 3.87722 3.88843 3.98102 3.98634 4.01577 4.02432 4.02775 4.03094 4.07200 4.10206 4.13803 4.14858 4.16259 4.16967 4.19644 4.25426 4.26190 4.31178 4.33180 4.57386 4.58183 4.62943 4.83060 4.85153 5.12435 5.13207 5.15544 5.29174 5.42217 5.43329 5.66968 5.89322 5.90728 23.59205 23.62902 23.75841 23.78286 23.80804 23.86923 23.93535 23.94108 23.95139 23.95771 23.96232 23.97275 23.99215 24.00250 24.01163 24.06404 24.06559 24.08431 24.09323 24.17963 24.18394 24.34706 35.88410 49.92931 49.97819 50.03868 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 0.179669 -0.138344 0.025410 -0.250468 0.098755 0.626404 0.086495 -0.686191 -0.419104 -0.440526 -0.603383 -0.980597 0.886401 0.412198 -0.584722 0.856633 -0.413837 -0.893100 -0.185996 -0.377767 -0.410433 -0.037028 0.047366 -0.072254 -0.061051 -0.143928 0.172568 0.165938 0.150378 0.178147 0.125462 0.196820 0.145006 0.149668 0.125511 0.149138 0.143425 0.142985 0.154557 0.233464 0.177190 0.130663 0.135776 0.133475 0.146609 0.135816 0.131316 0.128362 0.127123 -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 0.179669 -0.138344 0.025410 -0.250468 0.098755 0.626404 0.259063 -0.191728 0.048183 -0.016209 -0.162416 -0.980597 1.119865 0.412198 -0.584722 1.033823 -0.283174 -0.893100 -0.050220 -0.244292 -0.410433 0.109581 0.183182 0.059062 0.067311 -0.016805 -0.00000 -8.92290504e-01 1.42997983e+00 -4.65867493e-01 2.87682304e+02 -3.63080639e+01 2.86890727e+02 -1.09229595e+01 -7.31381921e+00 2.23179527e+02 -5.0667 -4.3114 -0.0006 -0.0002 0.0007 1.3194 4.5301 19.6453 27.3379 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 3.7350 19.6340 27.3185 41.3699 55.8683 60.2064 66.7122 85.0737 103.5094 139.3349 148.6093 166.1754 170.2774 179.3575 192.3805 195.5114 221.2720 231.2271 238.6369 264.0282 274.8000 286.8430 324.0727 334.0662 356.5901 380.5919 386.7261 399.1732 412.3325 422.5163 437.5651 450.3342 456.7786 462.0348 502.0828 511.8054 552.5006 583.4491 591.7856 623.3957 636.0754 647.5314 670.1519 679.6842 702.1790 707.2945 745.6455 768.4372 779.7425 796.8611 814.5337 843.6495 846.6211 858.0040 897.0580 912.1829 923.3467 936.5018 958.0943 971.2088 972.1582 983.3848 984.1670 985.8216 991.0493 1000.7110 1014.6484 1016.0332 1018.1159 1025.1634 1040.8351 1044.6372 1053.8672 1072.7676 1102.1928 1113.1140 1136.9198 1142.0494 1153.9807 1172.5219 1187.2858 1191.3209 1194.5993 1198.6506 1213.6105 1230.7571 1273.6498 1293.3799 1302.6404 1305.3721 1327.6653 1347.7084 1350.4779 1357.3500 1367.8060 1412.8053 1421.0875 1425.6519 1433.5410 1451.8507 1470.8195 1481.0692 1485.1299 1486.0238 1493.3591 1498.3091 1508.1774 1509.3903 1518.1956 1521.9207 1525.2662 1532.7142 1626.1471 1627.7281 1641.2660 1645.8268 1783.2904 2360.1187 3019.9816 3022.8557 3024.2518 3029.0292 3041.0928 3072.3487 3075.3280 3078.3293 3088.9832 3109.9089 3125.4747 3145.4228 3164.2081 3165.7688 3168.6849 3169.3744 3174.4974 3184.3811 3187.3193 3195.3531 3198.2040 3200.3357 3220.0714 5.8004 4.9140 3.5686 4.5335 4.1473 6.7484 5.3859 5.2753 8.6462 2.5649 2.4003 1.6168 1.3888 2.3196 2.3333 1.8676 4.3490 2.5106 1.5127 2.9392 4.8635 2.3648 5.3680 5.1655 2.9276 5.1856 3.2504 2.8684 3.2760 2.9740 4.0030 3.1090 3.5931 4.3267 3.3285 2.9738 4.8672 7.6604 6.5465 5.5594 6.2090 3.8525 3.2902 5.6702 2.6241 2.0629 3.5282 2.9210 2.0183 5.0969 2.0186 1.3324 3.5224 4.7122 1.6475 1.4780 1.4868 2.3890 3.1160 1.4220 3.5022 1.6079 1.4060 1.3651 1.3215 1.2832 4.5203 6.1405 3.2016 1.5207 2.1085 2.0497 1.2660 3.2831 1.5099 1.6702 2.0815 1.8560 2.0958 1.8493 1.1435 3.6018 1.1989 1.1809 2.2108 3.2759 4.3932 3.0749 1.7466 1.8080 2.4096 1.3499 1.7842 2.2271 1.9931 1.3139 1.2278 1.2409 1.4922 1.5853 2.9004 1.0472 1.1907 1.8258 1.0487 1.0493 1.0497 1.0500 2.2098 2.3250 1.1516 1.1032 6.0157 5.6660 6.1782 5.7173 11.4324 12.6673 1.0400 1.0422 1.0418 1.0428 1.0810 1.1012 1.1007 1.1006 1.0944 1.1006 1.0970 1.0959 1.0881 1.0858 1.0925 1.0876 1.0894 1.0925 1.0926 1.0940 1.0972 1.0954 1.0900 0.0000 0.0011 0.0016 0.0046 0.0076 0.0144 0.0141 0.0225 0.0546 0.0293 0.0312 0.0263 0.0237 0.0440 0.0509 0.0421 0.1255 0.0791 0.0508 0.1207 0.2164 0.1146 0.3322 0.3396 0.2193 0.4426 0.2864 0.2693 0.3282 0.3128 0.4516 0.3715 0.4417 0.5442 0.4944 0.4590 0.8754 1.5364 1.3508 1.2729 1.4801 0.9517 0.8706 1.5433 0.7623 0.6080 1.1558 1.0163 0.7230 1.9069 0.7891 0.5587 1.4875 2.0439 0.7811 0.7246 0.7469 1.2345 1.6853 0.7903 1.9502 0.9161 0.8024 0.7816 0.7647 0.7571 2.7419 3.7348 1.9553 0.9416 1.3458 1.3179 0.8284 2.2261 1.0807 1.2192 1.5852 1.4263 1.6444 1.4979 0.9497 3.0118 1.0081 0.9996 1.9185 2.9237 4.1989 3.0306 1.7462 1.8152 2.5025 1.4446 1.9172 2.4176 2.1970 1.5452 1.4609 1.4860 1.8068 1.9689 3.6968 1.3534 1.5474 2.3755 1.3779 1.3878 1.4067 1.4095 3.0009 3.1729 1.5784 1.5269 9.3725 8.8449 9.8055 9.1246 21.4206 41.5721 5.5884 5.6109 5.6138 5.6370 5.8903 6.1246 6.1334 6.1449 6.1526 6.2718 6.3138 6.3879 6.4185 6.4116 6.4631 6.4368 6.4683 6.5271 6.5398 6.5813 6.6122 6.6102 6.6590 0.6725 0.8726 0.0622 0.7732 1.5978 0.0932 0.3554 1.3482 4.1779 1.8683 1.2136 0.2915 0.1898 0.1632 0.5479 0.4413 1.5833 2.1482 0.4248 0.3169 4.1245 1.7806 0.3837 10.6190 1.1762 0.3189 2.2533 1.8807 3.2947 0.4991 5.5429 0.5453 1.6875 3.5454 14.0456 1.3053 8.8637 0.6311 1.7362 0.3397 0.3144 1.9546 10.1280 2.2395 19.0800 34.7732 3.3975 14.7248 56.6639 17.0126 24.1102 7.5552 40.1351 11.5474 18.7418 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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 CONF4 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 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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:-.2266,-2.0117,.8081;-1.042,-2.1964,-1.2958;2.4305,1.8904,-.9541;1.8592,-4.0872,2.3953;-2.7054,.3447,-.3054;-3.6542,-.8258,-.2268;-2.2584,-.9652,.3951;-2.0784,.7352,-1.6343;-2.8799,1.5521,.6027;-4.8111,-.7997,.7634;-4.0235,-1.6004,-1.4829;-1.1763,-1.7865,-.1687;.975,-2.6636,.3806;2.0325,-1.6743,-.1112;1.4553,-3.4528,1.5226;1.7252,-.3235,-.237;3.2933,-2.1481,-.4785;2.689,.5547,-.7328;4.2438,-1.2594,-.9738;3.9497,.0952,-1.103;1.5419,2.5908,-.1602;1.5152,2.4605,1.2287;.7193,3.5113,-.8057;.6482,3.2611,1.9692;-.1352,4.3134,-.0528;-.1768,4.1904,1.3355;-2.2114,-.903,1.4755;-1.8163,-.1154,-2.2584;-2.7738,1.3706,-2.1922;-1.1686,1.317,-1.4599;-3.2553,1.296,1.593;-1.9245,2.066,.7317;-3.5798,2.2633,.1509;-5.1468,-1.8202,.9693;-4.5535,-.3401,1.7173;-5.6577,-.2486,.3411;-4.349,-2.6101,-1.2158;-4.8612,-1.1016,-1.9811;-3.2053,-1.6999,-2.1893;.7337,-3.3516,-.4367;.7531,.0521,.0462;3.5349,-3.1995,-.3714;5.2242,-1.6233,-1.2579;4.6749,.8012,-1.4876;2.165,1.7457,1.7177;.7684,3.5896,-1.8848;.6257,3.1613,3.0484;-.7742,5.0305,-.5551;-.8466,4.8111,1.9188; 0.2177326 0.1952916 0.1242791 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= 1.13D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 7.00D-07 NBFU= 708 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. 1 Closed 1 1 1 -1132.93483934989 -1132.93483935 1 1.128077511746e+03 -7.285925125808e+03 2.700033624438e+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. 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0.02147 0.02653 0.02779 0.03146 0.03430 0.03632 0.04201 0.04564 0.05026 0.05160 0.05481 0.05605 0.06148 0.06476 0.07214 0.07434 0.07686 0.08037 0.08359 0.08437 0.08692 0.09074 0.09408 0.09639 0.10153 0.10474 0.10607 0.10696 0.11214 0.11503 0.11948 0.11990 0.12216 0.12322 0.12782 0.12860 0.13302 0.13647 0.13903 0.14267 0.14360 0.14694 0.14735 0.14801 0.15342 0.15689 0.15855 0.16012 0.16190 0.16315 0.16538 0.16880 0.17044 0.17657 0.17970 0.18271 0.18486 0.18680 0.18927 0.19000 0.19247 0.19534 0.19736 0.19872 0.20054 0.20090 0.20268 0.20339 0.20865 0.21033 0.21217 0.21471 0.21811 0.21944 0.22541 0.22607 0.22927 0.23165 0.23306 0.23541 0.23700 0.23926 0.24038 0.24194 0.24689 0.24806 0.25096 0.25162 0.25515 0.25644 0.25925 0.26314 0.26525 0.26833 0.27209 0.27230 0.27509 0.27836 0.28057 0.28095 0.28438 0.28976 0.29089 0.29495 0.29716 0.30112 0.30370 0.30578 0.30664 0.30883 0.31025 0.31452 0.31986 0.32241 0.32784 0.33149 0.33333 0.33660 0.34451 0.34493 0.34980 0.35442 0.35471 0.35863 0.36282 0.36667 0.37070 0.37310 0.38211 0.38544 0.38656 0.39208 0.39502 0.40341 0.40601 0.41036 0.41480 0.42065 0.43172 0.43751 0.44320 0.44927 0.45543 0.45762 0.46829 0.47995 0.48784 0.49207 0.49944 0.50702 0.51507 0.52002 0.52567 0.53553 0.54002 0.54612 0.54722 0.55521 0.55885 0.56621 0.56772 0.57083 0.57551 0.57687 0.58095 0.58702 0.58861 0.59421 0.59614 0.59826 0.60234 0.61046 0.61647 0.61787 0.62591 0.63263 0.63634 0.63858 0.64319 0.64515 0.65336 0.65702 0.66008 0.66367 0.66483 0.67161 0.67300 0.67620 0.67955 0.68201 0.68968 0.69123 0.69346 0.69481 0.69665 0.70012 0.70731 0.71032 0.71092 0.71520 0.71876 0.72838 0.73454 0.73812 0.74007 0.74022 0.74427 0.75400 0.75630 0.75835 0.76400 0.77023 0.77348 0.78001 0.78528 0.79082 0.79609 0.79711 0.80609 0.80840 0.81494 0.81641 0.81957 0.82632 0.83482 0.84045 0.84175 0.84500 0.85629 0.86697 0.87069 0.87362 0.88878 0.89379 0.90897 0.91250 0.92164 0.92278 0.93155 0.94884 0.95284 0.95359 0.95806 0.96652 0.97030 0.97751 0.99402 0.99668 1.00205 1.01024 1.01766 1.02180 1.02575 1.03624 1.04010 1.04614 1.05186 1.05367 1.06087 1.06750 1.07660 1.08362 1.09100 1.10158 1.11430 1.11853 1.12465 1.12636 1.13853 1.14478 1.15410 1.15893 1.16776 1.18037 1.18488 1.20022 1.22149 1.23130 1.26069 1.27610 1.28467 1.29509 1.30058 1.30646 1.31086 1.32818 1.33408 1.33683 1.35262 1.36212 1.37410 1.38977 1.39734 1.41266 1.41657 1.43381 1.44308 1.44763 1.45720 1.46981 1.47676 1.47809 1.48153 1.49246 1.49541 1.50161 1.50709 1.51160 1.51353 1.52151 1.52722 1.53709 1.54620 1.54708 1.55412 1.56159 1.56345 1.56476 1.57097 1.57433 1.58032 1.58071 1.59089 1.60319 1.60490 1.60943 1.61750 1.62152 1.63472 1.64533 1.64684 1.65391 1.65613 1.65744 1.66228 1.66851 1.67520 1.67992 1.69586 1.69929 1.70651 1.71406 1.72054 1.72310 1.72655 1.73281 1.73483 1.74575 1.75349 1.76461 1.76920 1.77186 1.77348 1.78587 1.79637 1.79894 1.80327 1.80616 1.82210 1.83160 1.84032 1.84923 1.85584 1.87798 1.88996 1.89497 1.90170 1.90790 1.91764 1.92157 1.92432 1.92930 1.93448 1.94100 1.94505 1.94824 1.95656 1.96188 1.96935 1.98168 1.98559 1.99389 1.99623 2.00282 2.00606 2.00907 2.01640 2.02999 2.03939 2.04777 2.05956 2.06903 2.08010 2.08173 2.09513 2.09944 2.10556 2.10900 2.12200 2.12729 2.15709 2.16198 2.16378 2.17218 2.18624 2.19484 2.20589 2.22275 2.23929 2.24403 2.26958 2.27570 2.28775 2.32867 2.33479 2.34397 2.35340 2.39200 2.39625 2.40848 2.40983 2.41418 2.42599 2.43102 2.44449 2.45734 2.47103 2.48320 2.48601 2.49358 2.49882 2.51075 2.52282 2.52721 2.54555 2.55191 2.55581 2.56387 2.58543 2.60146 2.60975 2.61648 2.62207 2.62516 2.62889 2.63719 2.65019 2.65457 2.67160 2.67378 2.68116 2.68504 2.70090 2.70266 2.70875 2.71925 2.72171 2.72870 2.73234 2.74379 2.74788 2.75208 2.76012 2.76425 2.76943 2.77730 2.78356 2.78400 2.79515 2.80370 2.80906 2.81963 2.83072 2.83217 2.84437 2.85195 2.86360 2.86628 2.87062 2.87636 2.88591 2.89388 2.90051 2.90229 2.91926 2.93090 2.93293 2.94197 2.94825 2.95682 2.96825 2.97973 2.98113 3.00232 3.01283 3.05248 3.06903 3.07103 3.07682 3.08156 3.08900 3.10668 3.11917 3.13045 3.13624 3.14824 3.15711 3.17111 3.18065 3.19321 3.20499 3.22339 3.23112 3.24410 3.26721 3.32279 3.33184 3.35018 3.36150 3.36960 3.38080 3.39045 3.42500 3.45498 3.50617 3.51450 3.53596 3.54676 3.60078 3.61121 3.61982 3.63928 3.67195 3.67858 3.70377 3.71606 3.73308 3.77821 3.78954 3.80135 3.82334 3.84374 3.85028 3.86511 3.87722 3.88843 3.98102 3.98634 4.01577 4.02432 4.02775 4.03094 4.07200 4.10206 4.13803 4.14858 4.16259 4.16967 4.19644 4.25426 4.26190 4.31178 4.33180 4.57386 4.58183 4.62943 4.83060 4.85153 5.12435 5.13207 5.15544 5.29174 5.42217 5.43329 5.66968 5.89322 5.90728 23.59205 23.62902 23.75841 23.78286 23.80804 23.86923 23.93535 23.94108 23.95139 23.95771 23.96232 23.97275 23.99215 24.00250 24.01163 24.06404 24.06559 24.08431 24.09323 24.17963 24.18394 24.34706 35.88410 49.92931 49.97819 50.03868 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 0.179669 -0.138344 0.025410 -0.250468 0.098755 0.626404 0.086495 -0.686191 -0.419104 -0.440526 -0.603383 -0.980596 0.886401 0.412198 -0.584722 0.856633 -0.413837 -0.893100 -0.185997 -0.377767 -0.410433 -0.037027 0.047366 -0.072254 -0.061051 -0.143928 0.172568 0.165938 0.150378 0.178147 0.125462 0.196820 0.145006 0.149668 0.125511 0.149138 0.143425 0.142985 0.154557 0.233464 0.177190 0.130663 0.135776 0.133475 0.146609 0.135816 0.131316 0.128362 0.127123 -0.00000 -2.2680 3.6346 -1.1841 4.4448 -143.7339 -164.3826 -163.2241 -1.8332 -8.5292 11.0539 13.3796 -7.2691 -6.1106 -1.8332 -8.5292 11.0539 2.8635 60.0272 -13.3672 -49.1015 -11.6200 -28.3683 -22.3367 57.2627 -55.1316 33.6287 -5856.8569 -5475.5444 -1381.2412 -8.3839 -126.0513 7.5266 222.4672 -43.9140 114.5672 -1953.1846 -1288.3775 -1241.8072 62.6046 -147.0229 79.2929 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1132.9348393 RMSD=4.614e-09 Dipole=1.0738881,-1.3082958,-0.439527 Quadrupole=10.2741421,-5.9814707,-4.2926714,0.9198261,7.1407407,-7.2312854 PG=C01 [X(C22H23N1O3)] 0 0.0521402578 2.042882719 0.7392096885 0 0.7981753177 2.2660308627 -1.3866009119 0 -2.0678547577 -2.2466636681 -0.8410291824 0 -2.27405562 3.8638988321 2.3045097887 0 2.8144327981 0.0143184653 -0.3524127778 0 3.5929020215 1.3065599262 -0.3313067172 0 2.2020287157 1.2732093852 0.315839989 0 2.2251683007 -0.5043640102 -1.6543901966 0 3.1700285012 -1.1256117781 0.5894723971 0 4.7589438838 1.4743212244 0.6340671703 0 3.8299493475 2.0811585527 -1.6189786398 0 1.0071070778 1.9175057184 -0.2502480185 0 -1.2353813118 2.5076873604 0.3173265286 0 -2.153660796 1.3656654393 -0.1200993878 0 -1.8010030662 3.2617446768 1.4438810351 0 -1.6643056257 0.0666672569 -0.2096552353 0 -3.4740808465 1.6479917821 -0.474888839 0 -2.505228924 -0.9526274442 -0.6565231291 0 -4.3004682631 0.6202291191 -0.9212300565 0 -3.8236244724 -0.68447215 -1.0137951717 0 -1.0774105821 -2.790146733 -0.0446806497 0 -1.0454586413 -2.6098335013 1.3384744506 0 -0.146213672 -3.6099126505 -0.6782963213 0 -0.0634024956 -3.2572205699 2.0850670463 0 0.8238581742 -4.2600637231 0.0810017491 0 0.8715952707 -4.0849178009 1.4634613118 0 2.1824443125 1.2422573729 1.3984071531 0 1.8370492641 0.2800041453 -2.2993258181 0 2.9923612961 -1.0564202086 -2.2067839699 0 1.4078356911 -1.1998137157 -1.4420996978 0 3.5229627355 -0.7863075397 1.5628990252 0 2.2973410473 -1.7616860904 0.7552223001 0 3.9539570589 -1.7484858425 0.1454020063 0 4.953358472 2.5378841053 0.8003000965 0 4.5837477754 1.0165385041 1.6073613866 0 5.6664261982 1.0311867161 0.2112920846 0 4.0168175445 3.1347120342 -1.3909741443 0 4.7201532582 1.6858895865 -2.1189978681 0 2.9940100078 2.0424714065 -2.3103326222 0 -1.1056209647 3.1939260418 -0.5263846084 0 -0.6447722147 -0.1612565599 0.0642796378 0 -3.8571995026 2.6591000947 -0.3959491934 0 -5.326539909 0.8353845932 -1.1955672113 0 -4.45037945 -1.4965671732 -1.3601898386 0 -1.7797446021 -1.9751969429 1.8184930934 0 -0.2022511985 -3.7312061443 -1.7530702115 0 -0.0366567311 -3.1182617061 3.1598381196 0 1.5475565971 -4.8989457561 -0.4120608273 0 1.6307238461 -4.5868951457 2.0514874164 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:.0521,2.0429,.7392;.7982,2.266,-1.3866;-2.0679,-2.2467,-.841;-2.2741,3.8639,2.3045;2.8144,.0143,-.3524;3.5929,1.3066,-.3313;2.202,1.2732,.3158;2.2252,-.5044,-1.6544;3.17,-1.1256,.5895;4.7589,1.4743,.6341;3.8299,2.0812,-1.619;1.0071,1.9175,-.2502;-1.2354,2.5077,.3173;-2.1537,1.3657,-.1201;-1.801,3.2617,1.4439;-1.6643,.0667,-.2097;-3.4741,1.648,-.4749;-2.5052,-.9526,-.6565;-4.3005,.6202,-.9212;-3.8236,-.6845,-1.0138;-1.0774,-2.7901,-.0447;-1.0455,-2.6098,1.3385;-.1462,-3.6099,-.6783;-.0634,-3.2572,2.0851;.8239,-4.2601,.081;.8716,-4.0849,1.4635;2.1824,1.2423,1.3984;1.837,.28,-2.2993;2.9924,-1.0564,-2.2068;1.4078,-1.1998,-1.4421;3.523,-.7863,1.5629;2.2973,-1.7617,.7552;3.954,-1.7485,.1454;4.9534,2.5379,.8003;4.5837,1.0165,1.6074;5.6664,1.0312,.2113;4.0168,3.1347,-1.391;4.7202,1.6859,-2.119;2.994,2.0425,-2.3103;-1.1056,3.1939,-.5264;-.6448,-.1613,.0643;-3.8572,2.6591,-.3959;-5.3265,.8354,-1.1956;-4.4504,-1.4966,-1.3602;-1.7797,-1.9752,1.8185;-.2023,-3.7312,-1.7531;-.0367,-3.1183,3.1598;1.5476,-4.8989,-.4121;1.6307,-4.5869,2.0515; 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 CONF4 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 2324.9362979417 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 -0.0571476669 0.000000 2.263942 0.000000 5.039022 5.373657 0.000000 3.343270 5.061233 6.875748 0.000000 3.596800 3.194534 5.402547 6.911673 0.000000 3.771627 3.137631 6.702938 6.921611 1.508757 0.000000 2.322425 2.419670 5.653296 5.540921 1.551260 1.534418 0.000000 4.115803 3.127796 4.703957 7.416038 1.520332 2.626917 2.653697 0.000000 4.447809 4.586261 5.544232 7.581202 1.520867 2.634789 2.601200 2.512694 0.000000 4.742185 4.516369 7.913711 7.613379 2.624095 1.523071 2.584479 3.946169 3.047342 0.000000 4.453578 3.046281 7.356585 7.472001 2.628173 1.521280 2.654511 3.043272 3.949193 2.511473 0.000000 1.380836 1.206822 5.210059 4.591434 2.626592 2.658225 1.470854 3.052989 3.826738 3.880039 3.141440 0.000000 1.432390 2.664042 4.963734 2.620506 4.802753 5.017544 3.652359 4.993548 5.716866 6.090986 5.439557 2.387302 0.000000 2.462233 3.335869 3.684566 3.483446 5.153840 5.750747 4.378427 5.002520 5.920441 6.954472 6.209844 3.211218 1.529311 0.000000 2.327300 3.969736 5.969471 1.151977 5.922389 6.005685 4.609882 6.323995 6.685063 6.847159 6.517861 3.544367 1.468896 2.483046 0.000000 2.784234 3.505170 2.431663 4.594757 4.481319 5.402811 4.084168 4.188239 5.042908 6.629592 6.019236 3.250184 2.533824 1.391001 3.600193 0.000000 3.750228 4.411957 4.156906 3.751714 6.498407 7.076683 5.743164 6.205264 7.278044 8.309190 7.405770 4.494902 2.525561 1.396099 3.014144 2.417896 0.000000 4.178671 4.669610 1.378357 5.658629 5.415373 6.511290 5.296991 4.855238 5.813001 7.766847 7.089758 4.554034 3.812437 2.405376 4.761152 1.394921 2.781166 0.000000 4.870955 5.377862 3.634566 5.003313 7.163274 7.945084 6.651255 6.662294 7.819111 9.231542 8.290046 5.504861 3.806741 2.409620 4.338050 2.786059 1.392276 2.401423 0.000000 5.053023 5.495952 2.356484 5.839520 6.707424 7.709401 6.473712 6.085285 7.188620 9.002017 8.160401 5.539789 4.319811 2.791153 5.069891 2.423532 2.419295 1.392019 1.392190 0.000000 5.024793 5.557293 1.382217 7.157302 4.806888 6.219082 5.234077 4.327008 4.605819 7.260125 7.091559 5.152617 5.312537 4.293574 6.274137 2.921138 5.062231 2.406137 4.773584 3.593708 0.000000 4.817843 5.882098 2.434630 6.659721 4.964276 6.296086 5.164298 4.907875 4.531473 7.132152 7.383870 5.218608 5.221861 4.377230 5.920928 3.153305 5.226430 2.976118 5.112207 4.118057 1.395225 0.000000 5.831189 5.993353 2.361702 8.323623 4.691128 6.186525 5.508850 4.027486 4.333180 7.185562 7.005929 5.662661 6.293058 5.394238 7.379813 4.005180 6.225884 3.553392 5.933881 4.711063 1.393059 2.424080 0.000000 5.469532 6.580357 3.687966 7.459590 4.992616 6.327363 5.365365 5.176806 4.151582 6.909986 7.574723 5.777325 6.142687 5.531999 6.776967 4.344752 6.499785 4.334741 6.482682 5.510104 2.404620 1.393178 2.787010 0.000000 6.384036 6.689128 3.642242 8.974398 4.735037 6.230963 5.707155 4.368127 3.948145 6.976672 7.220638 6.189158 7.078049 6.368272 8.082384 4.999604 7.327101 4.750358 7.147059 5.965109 2.406507 2.792641 1.392936 2.410229 0.000000 6.224627 6.961522 4.162958 8.589888 4.886282 6.300376 5.638849 4.936955 3.847615 6.834070 7.501586 6.243737 7.015370 6.431850 7.817712 5.144489 7.450393 5.070357 7.387517 6.304357 2.783801 2.422105 2.418407 1.394883 1.394328 0.000000 2.369333 3.274230 5.937397 5.249230 2.229936 2.232809 1.083187 3.517397 2.690075 2.697484 3.538735 2.134348 3.801523 4.595966 4.466346 4.331900 5.972448 5.569070 6.913450 6.753064 5.382327 5.026087 5.768787 5.075493 5.818664 5.486470 0.000000 3.940348 2.420047 4.874316 7.137281 2.194616 2.830183 2.821127 1.087112 3.478181 4.309136 2.771043 2.751170 4.609693 4.674768 6.011472 4.083102 5.779971 4.803495 6.299526 5.884389 4.796178 5.467504 4.657523 5.945299 5.225393 5.843219 3.836464 0.000000 5.189360 4.065198 5.374733 8.502732 2.148682 3.075994 3.523554 1.094756 2.802749 4.194747 3.300223 4.075966 6.078471 6.058242 7.412843 5.189836 7.219985 5.712931 7.592705 6.929591 4.923773 5.593384 4.325188 5.709746 4.494408 5.209621 4.351699 1.768994 0.000000 4.136557 3.519495 3.679348 7.296204 2.154078 3.505750 3.136389 1.093961 2.690374 4.763548 4.081997 3.361365 4.881367 4.584062 6.207337 3.544142 5.733987 3.998788 6.014033 5.274201 3.264719 3.967165 2.967666 4.340319 3.467852 4.129608 3.825207 1.763213 1.765227 0.000000 4.552954 5.043886 6.258494 7.468589 2.193499 2.823650 2.746203 3.480620 1.089610 2.738763 4.294292 4.114321 5.919771 6.299804 6.689208 5.547726 7.683555 6.425931 8.327984 7.786017 5.269072 4.924032 5.143788 4.386352 4.642000 4.233257 2.437032 4.346965 3.816413 3.697941 0.000000 4.417683 4.801813 4.673131 7.412501 2.156022 3.503307 3.068018 2.718878 1.092542 4.067666 4.770029 4.026429 5.558726 5.509803 6.519627 4.468614 6.815305 5.070728 7.212149 6.461891 3.617530 3.497692 3.382584 3.094870 2.977854 2.816338 3.074177 3.702787 3.123129 2.436215 1.762343 0.000000 5.472774 5.331260 6.122373 8.657295 2.157270 3.113024 3.496991 2.788512 1.095315 3.357571 4.218364 4.720165 6.713702 6.860862 7.740027 5.914873 8.191249 6.557252 8.653557 7.935152 5.141580 5.211478 4.577640 4.709327 4.013688 4.086214 3.694973 3.817429 2.633705 3.050236 1.766590 1.765342 0.000000 4.926530 4.703402 8.653513 7.500432 3.503161 2.155814 3.066581 4.766949 4.079941 1.093890 2.706207 4.130547 6.207630 7.261608 6.823457 7.135853 8.569699 8.362806 9.605955 9.524177 8.091482 7.923032 8.123256 7.771857 7.986379 7.807822 3.116785 4.941365 5.080068 5.618672 3.698356 5.053985 4.449793 0.000000 4.726789 4.985539 7.803007 7.458079 2.824117 2.196434 2.721487 4.302914 2.761070 1.089752 3.480072 4.129747 6.144101 6.964100 6.769987 6.575863 8.346442 7.697816 9.245547 8.969270 7.019174 6.701555 7.000058 6.331605 6.656506 6.310756 2.420923 4.832084 4.623567 4.929285 2.092247 3.697611 3.190505 1.761378 0.000000 5.729087 5.270481 8.465860 8.686603 3.079878 2.160960 3.474414 4.204871 3.320663 1.094820 2.797316 4.765274 7.058771 7.834249 7.890321 7.405884 9.186956 8.453672 10.039446 9.721388 7.755478 7.718612 7.491192 7.398135 7.173895 7.122700 3.686722 4.640216 4.166031 5.083961 3.118423 4.409845 3.265497 1.767918 1.766753 0.000000 4.631246 3.333809 8.141553 7.332353 3.501599 2.155166 3.109962 4.064759 4.773843 2.721845 1.094020 3.441105 5.558511 6.543657 6.472988 6.563808 7.691756 7.731937 8.701754 8.729316 7.928910 8.128735 7.957933 8.341934 8.188065 8.376352 3.837572 3.704841 4.390973 5.059399 4.933929 5.615823 5.119573 2.456623 3.714577 3.116614 0.000000 5.485175 4.031734 7.948285 8.557459 3.089780 2.147190 3.526995 3.352316 4.200385 2.761455 1.094861 4.163242 6.486865 7.165714 7.596243 6.857754 8.357631 7.829863 9.161981 8.935112 7.612453 7.978072 7.335030 8.061694 7.441470 7.806896 4.359921 3.212681 3.242412 4.444876 4.593625 5.100680 4.184435 3.050013 3.788455 2.598907 1.767424 0.000000 4.237252 2.392687 6.795440 7.236497 2.824731 2.194717 2.848821 2.740027 4.298442 3.479551 1.085478 2.864847 5.000877 5.635042 6.210708 5.478736 6.735033 6.476676 7.560542 7.456364 6.712961 7.160659 6.668882 7.533528 7.081666 7.502737 3.879914 2.108310 3.100622 3.712437 4.825319 4.935037 4.617736 3.709517 4.350647 3.810918 1.756230 1.772944 0.000000 2.065682 2.285914 5.533978 3.134975 5.050445 5.067181 3.916509 5.103323 6.179379 6.220676 5.176086 2.483771 1.095267 2.146157 2.090479 3.192522 2.828810 4.378327 4.121513 4.760996 6.003496 6.096306 6.872828 7.037272 7.723585 7.800669 4.280795 4.504838 6.138619 5.144021 6.452221 6.146605 7.104792 6.237124 6.454673 7.147183 5.195228 6.224969 4.616849 0.000000 2.408204 3.174725 2.682102 4.886212 3.488633 4.502095 3.197695 3.362753 3.969699 5.674497 5.280617 2.673740 2.745198 2.154584 3.867442 1.080018 3.401333 2.146421 3.866014 3.397220 2.666479 2.789203 3.562753 3.742535 4.354007 4.433080 3.426792 3.455543 4.380387 2.749723 4.472870 3.419767 4.865613 6.258287 5.577251 6.424543 5.891654 6.079562 4.871954 3.437807 0.000000 4.117189 4.775815 5.240837 3.354156 7.176869 7.572157 6.256323 6.970393 8.042203 8.758000 7.805259 4.922669 2.721327 2.156643 2.824199 3.400617 1.084136 3.865268 2.151605 3.400344 6.127390 6.218985 7.290518 7.453267 8.367473 8.443973 6.457899 6.458127 8.000044 6.611070 8.377035 7.664654 8.985212 8.892223 8.829544 9.680821 7.950876 8.802671 7.140320 2.806107 4.299525 0.000000 5.842227 6.292486 4.499305 5.544375 8.225600 8.973594 7.691254 7.683342 8.900761 10.269994 9.250542 6.494590 4.671512 3.391901 5.028252 3.869743 2.147397 3.383393 1.083686 2.145171 5.702992 6.051326 6.845730 7.430518 8.088301 8.348454 7.954816 7.269370 8.591019 7.039505 9.410245 8.286973 9.726367 10.609350 10.300632 11.084354 9.624106 10.124827 8.481233 4.881258 4.949693 2.474730 0.000000 6.099825 6.457954 2.551195 6.848431 7.488383 8.579656 7.398329 6.755291 7.874605 9.880024 9.023909 6.532383 5.402252 3.873644 6.125646 3.395532 3.409570 2.138838 2.167022 1.082732 3.844585 4.485046 4.843248 5.849381 6.126298 6.557132 7.688002 6.600753 7.503655 5.866298 8.521919 7.076510 8.541847 10.458241 9.835523 10.545561 9.651068 9.736657 8.297379 5.820942 4.277244 4.307110 2.496549 0.000000 4.545945 5.908156 2.688821 5.880102 5.456874 6.652586 5.353936 5.501236 5.170352 7.487088 7.729094 5.215301 4.758790 3.880633 5.250366 2.880264 4.610626 2.774470 4.538322 3.723610 2.151472 1.082755 3.402158 2.158814 3.875337 3.406842 5.121272 5.926514 6.310309 4.625295 5.440358 4.218858 5.977120 8.169412 7.034848 8.189438 8.367316 8.435405 7.481818 5.716006 2.766913 5.540423 5.437250 4.179163 0.000000 6.294146 6.091141 2.552677 8.856746 5.009110 6.465577 5.924958 4.039135 4.863013 7.576899 7.075324 5.969001 6.654149 5.696727 7.853526 4.352422 6.424515 3.771819 6.035092 4.789933 2.137777 3.395015 1.083047 3.869785 2.167120 3.409448 6.352474 4.532874 4.191167 3.016128 5.791830 4.051975 4.980908 8.508907 7.532554 7.809000 8.066752 7.328635 6.622838 7.090719 4.030276 7.485749 6.886428 4.816073 4.281135 0.000000 5.701293 7.096313 4.570819 7.381606 5.502515 6.703793 5.690787 5.926644 4.567304 7.104162 8.051193 6.170663 6.416238 5.945191 6.838268 4.913909 6.909725 5.034723 6.986524 6.138703 3.385228 2.143256 3.871046 1.084047 3.394618 2.153379 5.200113 6.697870 6.498213 5.190841 4.545230 3.615248 5.185375 7.903142 6.391783 7.644410 8.731565 8.577483 8.108075 7.387465 4.323906 7.785761 7.910988 6.522384 2.478741 4.953765 0.000000 7.193794 7.269676 4.504422 9.938406 5.074318 6.534391 6.249294 4.616805 4.227710 7.212900 7.442300 6.839757 7.945751 7.282143 9.014113 5.917292 8.251253 5.662001 8.057291 6.853719 3.387101 3.876614 2.145075 3.395011 1.083984 2.153404 6.433914 5.519701 4.480345 3.842405 4.971568 3.430324 4.003364 8.268963 6.949063 7.247077 8.461393 7.505935 7.340227 8.517452 5.242033 9.291701 8.986080 6.960630 4.959295 2.494744 4.294069 0.000000 6.940314 7.712080 5.246220 9.312746 5.324572 6.652869 6.138378 5.545625 4.060472 6.966576 7.922869 6.927778 7.845698 7.380402 8.587612 6.133973 8.444846 6.135742 8.433874 7.373926 3.867327 3.402810 3.400547 2.153886 2.154220 1.083528 5.891513 6.531375 5.696594 4.871052 4.273611 3.179070 4.133660 7.960393 6.349493 7.157937 8.784486 8.141582 8.051865 8.641423 5.358466 9.413379 9.399362 7.626892 4.301924 4.308905 2.483039 2.484625 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:-.2266,-2.0117,.8081;-1.042,-2.1964,-1.2958;2.4305,1.8904,-.9541;1.8592,-4.0872,2.3953;-2.7054,.3447,-.3054;-3.6542,-.8258,-.2268;-2.2584,-.9652,.3951;-2.0784,.7352,-1.6343;-2.8799,1.5521,.6027;-4.8111,-.7997,.7634;-4.0235,-1.6004,-1.4829;-1.1763,-1.7865,-.1687;.975,-2.6636,.3806;2.0325,-1.6743,-.1112;1.4553,-3.4528,1.5226;1.7252,-.3235,-.237;3.2933,-2.1481,-.4785;2.689,.5547,-.7328;4.2438,-1.2594,-.9738;3.9497,.0952,-1.103;1.5419,2.5908,-.1602;1.5152,2.4605,1.2287;.7193,3.5113,-.8057;.6482,3.2611,1.9692;-.1352,4.3134,-.0528;-.1768,4.1904,1.3355;-2.2114,-.903,1.4755;-1.8163,-.1154,-2.2584;-2.7738,1.3706,-2.1922;-1.1686,1.317,-1.4599;-3.2553,1.296,1.593;-1.9245,2.066,.7317;-3.5798,2.2633,.1509;-5.1468,-1.8202,.9693;-4.5535,-.3401,1.7173;-5.6577,-.2486,.3411;-4.349,-2.6101,-1.2158;-4.8612,-1.1016,-1.9811;-3.2053,-1.6999,-2.1893;.7337,-3.3516,-.4367;.7531,.0521,.0462;3.5349,-3.1995,-.3714;5.2242,-1.6233,-1.2579;4.6749,.8012,-1.4876;2.165,1.7457,1.7177;.7684,3.5896,-1.8848;.6257,3.1613,3.0484;-.7742,5.0305,-.5551;-.8466,4.8111,1.9188; 0.2177326 0.1952916 0.1242791 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= 1.13D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 7.00D-07 NBFU= 708 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. 1 Closed 1 1 1 -1132.93483934990 -1132.93483935 1 1.128077511746e+03 -7.285925125808e+03 2.700033624438e+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 4.6664 265.70 0.0182 0.000 91 95 -0.16125 93 94 0.67129 -1132.76335366 2 Singlet-A 4.9618 249.88 0.2021 0.000 91 94 0.10078 93 95 0.68553 3 Singlet-A 5.0216 246.90 0.0124 0.000 90 95 -0.19726 91 98 0.14877 92 94 0.11857 92 95 0.11686 93 96 0.62006 4 Singlet-A 5.3010 233.89 0.0035 0.000 93 97 0.69661 5 Singlet-A 5.4661 226.82 0.0020 0.000 92 94 0.40297 92 95 0.18469 93 96 -0.11651 93 98 0.51138 6 Singlet-A 5.5036 225.28 0.0009 0.000 90 94 0.16475 90 95 -0.25487 91 94 0.10674 92 94 0.41053 93 96 -0.20881 93 98 -0.36937 7 Singlet-A 5.6289 220.26 0.0006 0.000 91 95 -0.10646 93 99 0.65414 93 101 -0.17768 8 Singlet-A 5.6758 218.44 0.0327 0.000 90 96 0.17553 91 95 -0.41027 92 95 0.13957 92 96 0.42535 93 94 -0.15527 93 99 -0.14217 9 Singlet-A 5.7451 215.81 0.0011 0.000 87 95 0.14321 87 97 0.57002 89 97 0.28125 10 Singlet-A 5.8175 213.12 0.0047 0.000 91 94 0.11514 93 100 0.66193 93 101 -0.12227 PT32250.200S 2024-10-22T20:41:06.000 -19.18916 -19.17923 -19.12949 -14.32648 -10.32069 -10.29326 -10.25592 -10.25363 -10.22179 -10.21423 -10.20978 -10.20733 -10.19872 -10.19521 -10.19423 -10.19383 -10.19364 -10.19198 -10.19053 -10.19001 -10.18923 -10.18788 -10.17342 -10.17097 -10.16675 -10.16438 -1.12937 -1.09888 -1.04551 -0.92508 -0.89784 -0.88729 -0.87262 -0.81906 -0.78176 -0.76936 -0.76742 -0.76334 -0.74597 -0.72546 -0.71299 -0.68591 -0.66606 -0.65290 -0.63538 -0.62443 -0.60593 -0.58175 -0.57212 -0.54120 -0.53205 -0.52462 -0.52286 -0.50717 -0.49855 -0.48977 -0.48859 -0.48207 -0.48063 -0.46705 -0.46197 -0.45721 -0.44565 -0.44424 -0.42728 -0.42437 -0.41964 -0.41852 -0.40645 -0.40475 -0.40096 -0.39428 -0.39332 -0.39081 -0.38572 -0.38435 -0.38049 -0.37955 -0.37850 -0.37361 -0.36338 -0.35717 -0.34838 -0.34717 -0.34022 -0.32832 -0.29970 -0.29244 -0.28564 -0.27856 -0.27331 -0.27042 -0.23968 -0.04090 -0.03556 -0.02717 -0.02365 -0.01654 -0.01130 -0.00376 0.00288 0.00469 0.01021 0.01717 0.01991 0.02147 0.02653 0.02779 0.03146 0.03430 0.03632 0.04201 0.04564 0.05026 0.05160 0.05481 0.05605 0.06148 0.06476 0.07214 0.07434 0.07686 0.08037 0.08359 0.08437 0.08692 0.09074 0.09408 0.09639 0.10153 0.10474 0.10607 0.10696 0.11214 0.11503 0.11948 0.11990 0.12216 0.12322 0.12782 0.12860 0.13302 0.13647 0.13903 0.14267 0.14360 0.14694 0.14735 0.14801 0.15342 0.15689 0.15855 0.16012 0.16190 0.16315 0.16538 0.16880 0.17044 0.17657 0.17970 0.18271 0.18486 0.18680 0.18927 0.19000 0.19247 0.19534 0.19736 0.19872 0.20054 0.20090 0.20268 0.20339 0.20865 0.21033 0.21217 0.21471 0.21811 0.21944 0.22541 0.22607 0.22927 0.23165 0.23306 0.23541 0.23700 0.23926 0.24038 0.24194 0.24689 0.24806 0.25096 0.25162 0.25515 0.25644 0.25925 0.26314 0.26525 0.26833 0.27209 0.27230 0.27509 0.27836 0.28057 0.28095 0.28438 0.28976 0.29089 0.29495 0.29716 0.30112 0.30370 0.30578 0.30664 0.30883 0.31025 0.31452 0.31986 0.32241 0.32784 0.33149 0.33333 0.33660 0.34451 0.34493 0.34980 0.35442 0.35471 0.35863 0.36282 0.36667 0.37070 0.37310 0.38211 0.38544 0.38656 0.39208 0.39502 0.40341 0.40601 0.41036 0.41480 0.42065 0.43172 0.43751 0.44320 0.44927 0.45543 0.45762 0.46829 0.47995 0.48784 0.49207 0.49944 0.50702 0.51507 0.52002 0.52567 0.53553 0.54002 0.54612 0.54722 0.55521 0.55885 0.56621 0.56772 0.57083 0.57551 0.57687 0.58095 0.58702 0.58861 0.59421 0.59614 0.59826 0.60234 0.61046 0.61647 0.61787 0.62591 0.63263 0.63634 0.63858 0.64319 0.64515 0.65336 0.65702 0.66008 0.66367 0.66483 0.67161 0.67300 0.67620 0.67955 0.68201 0.68968 0.69123 0.69346 0.69481 0.69665 0.70012 0.70731 0.71032 0.71092 0.71520 0.71876 0.72838 0.73454 0.73812 0.74007 0.74022 0.74427 0.75400 0.75630 0.75835 0.76400 0.77023 0.77348 0.78001 0.78528 0.79082 0.79609 0.79711 0.80609 0.80840 0.81494 0.81641 0.81957 0.82632 0.83482 0.84045 0.84175 0.84500 0.85629 0.86697 0.87069 0.87362 0.88878 0.89379 0.90897 0.91250 0.92164 0.92278 0.93155 0.94884 0.95284 0.95359 0.95806 0.96652 0.97030 0.97751 0.99402 0.99668 1.00205 1.01024 1.01766 1.02180 1.02575 1.03624 1.04010 1.04614 1.05186 1.05367 1.06087 1.06750 1.07660 1.08362 1.09100 1.10158 1.11430 1.11853 1.12465 1.12636 1.13853 1.14478 1.15410 1.15893 1.16776 1.18037 1.18488 1.20022 1.22149 1.23130 1.26069 1.27610 1.28467 1.29509 1.30058 1.30646 1.31086 1.32818 1.33408 1.33683 1.35262 1.36212 1.37410 1.38977 1.39734 1.41266 1.41657 1.43381 1.44308 1.44763 1.45720 1.46981 1.47676 1.47809 1.48153 1.49246 1.49541 1.50161 1.50709 1.51160 1.51353 1.52151 1.52722 1.53709 1.54620 1.54708 1.55412 1.56159 1.56345 1.56476 1.57097 1.57433 1.58032 1.58071 1.59089 1.60319 1.60490 1.60943 1.61750 1.62152 1.63472 1.64533 1.64684 1.65391 1.65613 1.65744 1.66228 1.66851 1.67520 1.67992 1.69586 1.69929 1.70651 1.71406 1.72054 1.72310 1.72655 1.73281 1.73483 1.74575 1.75349 1.76461 1.76920 1.77186 1.77348 1.78587 1.79637 1.79894 1.80327 1.80616 1.82210 1.83160 1.84032 1.84923 1.85584 1.87798 1.88996 1.89497 1.90170 1.90790 1.91764 1.92157 1.92432 1.92930 1.93448 1.94100 1.94505 1.94824 1.95656 1.96188 1.96935 1.98168 1.98559 1.99389 1.99623 2.00282 2.00606 2.00907 2.01640 2.02999 2.03939 2.04777 2.05956 2.06903 2.08010 2.08173 2.09513 2.09944 2.10556 2.10900 2.12200 2.12729 2.15709 2.16198 2.16378 2.17218 2.18624 2.19484 2.20589 2.22275 2.23929 2.24403 2.26958 2.27570 2.28775 2.32867 2.33479 2.34397 2.35340 2.39200 2.39625 2.40848 2.40983 2.41418 2.42599 2.43102 2.44449 2.45734 2.47103 2.48320 2.48601 2.49358 2.49882 2.51075 2.52282 2.52721 2.54555 2.55191 2.55581 2.56387 2.58543 2.60146 2.60975 2.61648 2.62207 2.62516 2.62889 2.63719 2.65019 2.65457 2.67160 2.67378 2.68116 2.68504 2.70090 2.70266 2.70875 2.71925 2.72171 2.72870 2.73234 2.74379 2.74788 2.75208 2.76012 2.76425 2.76943 2.77730 2.78356 2.78400 2.79515 2.80370 2.80906 2.81963 2.83072 2.83217 2.84437 2.85195 2.86360 2.86628 2.87062 2.87636 2.88591 2.89388 2.90051 2.90229 2.91926 2.93090 2.93293 2.94197 2.94825 2.95682 2.96825 2.97973 2.98113 3.00232 3.01283 3.05248 3.06903 3.07103 3.07682 3.08156 3.08900 3.10668 3.11917 3.13045 3.13624 3.14824 3.15711 3.17111 3.18065 3.19321 3.20499 3.22339 3.23112 3.24410 3.26721 3.32279 3.33184 3.35018 3.36150 3.36960 3.38080 3.39045 3.42500 3.45498 3.50617 3.51450 3.53596 3.54676 3.60078 3.61121 3.61982 3.63928 3.67195 3.67858 3.70377 3.71606 3.73308 3.77821 3.78954 3.80135 3.82334 3.84374 3.85028 3.86511 3.87722 3.88843 3.98102 3.98634 4.01577 4.02432 4.02775 4.03094 4.07200 4.10206 4.13803 4.14858 4.16259 4.16967 4.19644 4.25426 4.26190 4.31178 4.33180 4.57386 4.58183 4.62943 4.83060 4.85153 5.12435 5.13207 5.15544 5.29174 5.42217 5.43329 5.66968 5.89322 5.90728 23.59205 23.62902 23.75841 23.78286 23.80804 23.86923 23.93535 23.94108 23.95139 23.95771 23.96232 23.97275 23.99215 24.00250 24.01163 24.06404 24.06559 24.08431 24.09323 24.17963 24.18394 24.34706 35.88410 49.92931 49.97819 50.03868 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 0.179669 -0.138344 0.025410 -0.250468 0.098755 0.626404 0.086495 -0.686191 -0.419104 -0.440526 -0.603383 -0.980596 0.886401 0.412198 -0.584722 0.856633 -0.413837 -0.893100 -0.185996 -0.377767 -0.410433 -0.037028 0.047366 -0.072254 -0.061051 -0.143928 0.172568 0.165938 0.150378 0.178147 0.125462 0.196820 0.145006 0.149668 0.125511 0.149138 0.143425 0.142985 0.154557 0.233464 0.177190 0.130663 0.135776 0.133475 0.146609 0.135816 0.131316 0.128362 0.127123 -0.00000 -2.2680 3.6346 -1.1841 4.4448 -143.7339 -164.3826 -163.2241 -1.8332 -8.5292 11.0539 13.3796 -7.2691 -6.1106 -1.8332 -8.5292 11.0539 2.8635 60.0272 -13.3672 -49.1015 -11.6200 -28.3683 -22.3367 57.2627 -55.1316 33.6287 -5856.8569 -5475.5444 -1381.2412 -8.3839 -126.0513 7.5266 222.4672 -43.9140 114.5672 -1953.1846 -1288.3775 -1241.8072 62.6046 -147.0229 79.2929 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1132.9348393 RMSD=4.436e-09 PG=C01 [X(C22H23N1O3)] 0 0.0521402578 2.042882719 0.7392096885 0 0.7981753177 2.2660308627 -1.3866009119 0 -2.0678547577 -2.2466636681 -0.8410291824 0 -2.27405562 3.8638988321 2.3045097887 0 2.8144327981 0.0143184653 -0.3524127778 0 3.5929020215 1.3065599262 -0.3313067172 0 2.2020287157 1.2732093852 0.315839989 0 2.2251683007 -0.5043640102 -1.6543901966 0 3.1700285012 -1.1256117781 0.5894723971 0 4.7589438838 1.4743212244 0.6340671703 0 3.8299493475 2.0811585527 -1.6189786398 0 1.0071070778 1.9175057184 -0.2502480185 0 -1.2353813118 2.5076873604 0.3173265286 0 -2.153660796 1.3656654393 -0.1200993878 0 -1.8010030662 3.2617446768 1.4438810351 0 -1.6643056257 0.0666672569 -0.2096552353 0 -3.4740808465 1.6479917821 -0.474888839 0 -2.505228924 -0.9526274442 -0.6565231291 0 -4.3004682631 0.6202291191 -0.9212300565 0 -3.8236244724 -0.68447215 -1.0137951717 0 -1.0774105821 -2.790146733 -0.0446806497 0 -1.0454586413 -2.6098335013 1.3384744506 0 -0.146213672 -3.6099126505 -0.6782963213 0 -0.0634024956 -3.2572205699 2.0850670463 0 0.8238581742 -4.2600637231 0.0810017491 0 0.8715952707 -4.0849178009 1.4634613118 0 2.1824443125 1.2422573729 1.3984071531 0 1.8370492641 0.2800041453 -2.2993258181 0 2.9923612961 -1.0564202086 -2.2067839699 0 1.4078356911 -1.1998137157 -1.4420996978 0 3.5229627355 -0.7863075397 1.5628990252 0 2.2973410473 -1.7616860904 0.7552223001 0 3.9539570589 -1.7484858425 0.1454020063 0 4.953358472 2.5378841053 0.8003000965 0 4.5837477754 1.0165385041 1.6073613866 0 5.6664261982 1.0311867161 0.2112920846 0 4.0168175445 3.1347120342 -1.3909741443 0 4.7201532582 1.6858895865 -2.1189978681 0 2.9940100078 2.0424714065 -2.3103326222 0 -1.1056209647 3.1939260418 -0.5263846084 0 -0.6447722147 -0.1612565599 0.0642796378 0 -3.8571995026 2.6591000947 -0.3959491934 0 -5.326539909 0.8353845932 -1.1955672113 0 -4.45037945 -1.4965671732 -1.3601898386 0 -1.7797446021 -1.9751969429 1.8184930934 0 -0.2022511985 -3.7312061443 -1.7530702115 0 -0.0366567311 -3.1182617061 3.1598381196 0 1.5475565971 -4.8989457561 -0.4120608273 0 1.6307238461 -4.5868951457 2.0514874164 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:.0521,2.0429,.7392;.7982,2.266,-1.3866;-2.0679,-2.2467,-.841;-2.2741,3.8639,2.3045;2.8144,.0143,-.3524;3.5929,1.3066,-.3313;2.202,1.2732,.3158;2.2252,-.5044,-1.6544;3.17,-1.1256,.5895;4.7589,1.4743,.6341;3.8299,2.0812,-1.619;1.0071,1.9175,-.2502;-1.2354,2.5077,.3173;-2.1537,1.3657,-.1201;-1.801,3.2617,1.4439;-1.6643,.0667,-.2097;-3.4741,1.648,-.4749;-2.5052,-.9526,-.6565;-4.3005,.6202,-.9212;-3.8236,-.6845,-1.0138;-1.0774,-2.7901,-.0447;-1.0455,-2.6098,1.3385;-.1462,-3.6099,-.6783;-.0634,-3.2572,2.0851;.8239,-4.2601,.081;.8716,-4.0849,1.4635;2.1824,1.2423,1.3984;1.837,.28,-2.2993;2.9924,-1.0564,-2.2068;1.4078,-1.1998,-1.4421;3.523,-.7863,1.5629;2.2973,-1.7617,.7552;3.954,-1.7485,.1454;4.9534,2.5379,.8003;4.5837,1.0165,1.6074;5.6664,1.0312,.2113;4.0168,3.1347,-1.391;4.7202,1.6859,-2.119;2.994,2.0425,-2.3103;-1.1056,3.1939,-.5264;-.6448,-.1613,.0643;-3.8572,2.6591,-.3959;-5.3265,.8354,-1.1956;-4.4504,-1.4966,-1.3602;-1.7797,-1.9752,1.8185;-.2023,-3.7312,-1.7531;-.0367,-3.1183,3.1598;1.5476,-4.8989,-.4121;1.6307,-4.5869,2.0515; 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 CONF4 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 2324.9362979417 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 -0.0571476669 0.000000 2.263942 0.000000 5.039022 5.373657 0.000000 3.343270 5.061233 6.875748 0.000000 3.596800 3.194534 5.402547 6.911673 0.000000 3.771627 3.137631 6.702938 6.921611 1.508757 0.000000 2.322425 2.419670 5.653296 5.540921 1.551260 1.534418 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4.156906 3.751714 6.498407 7.076683 5.743164 6.205264 7.278044 8.309190 7.405770 4.494902 2.525561 1.396099 3.014144 2.417896 0.000000 4.178671 4.669610 1.378357 5.658629 5.415373 6.511290 5.296991 4.855238 5.813001 7.766847 7.089758 4.554034 3.812437 2.405376 4.761152 1.394921 2.781166 0.000000 4.870955 5.377862 3.634566 5.003313 7.163274 7.945084 6.651255 6.662294 7.819111 9.231542 8.290046 5.504861 3.806741 2.409620 4.338050 2.786059 1.392276 2.401423 0.000000 5.053023 5.495952 2.356484 5.839520 6.707424 7.709401 6.473712 6.085285 7.188620 9.002017 8.160401 5.539789 4.319811 2.791153 5.069891 2.423532 2.419295 1.392019 1.392190 0.000000 5.024793 5.557293 1.382217 7.157302 4.806888 6.219082 5.234077 4.327008 4.605819 7.260125 7.091559 5.152617 5.312537 4.293574 6.274137 2.921138 5.062231 2.406137 4.773584 3.593708 0.000000 4.817843 5.882098 2.434630 6.659721 4.964276 6.296086 5.164298 4.907875 4.531473 7.132152 7.383870 5.218608 5.221861 4.377230 5.920928 3.153305 5.226430 2.976118 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2.697484 3.538735 2.134348 3.801523 4.595966 4.466346 4.331900 5.972448 5.569070 6.913450 6.753064 5.382327 5.026087 5.768787 5.075493 5.818664 5.486470 0.000000 3.940348 2.420047 4.874316 7.137281 2.194616 2.830183 2.821127 1.087112 3.478181 4.309136 2.771043 2.751170 4.609693 4.674768 6.011472 4.083102 5.779971 4.803495 6.299526 5.884389 4.796178 5.467504 4.657523 5.945299 5.225393 5.843219 3.836464 0.000000 5.189360 4.065198 5.374733 8.502732 2.148682 3.075994 3.523554 1.094756 2.802749 4.194747 3.300223 4.075966 6.078471 6.058242 7.412843 5.189836 7.219985 5.712931 7.592705 6.929591 4.923773 5.593384 4.325188 5.709746 4.494408 5.209621 4.351699 1.768994 0.000000 4.136557 3.519495 3.679348 7.296204 2.154078 3.505750 3.136389 1.093961 2.690374 4.763548 4.081997 3.361365 4.881367 4.584062 6.207337 3.544142 5.733987 3.998788 6.014033 5.274201 3.264719 3.967165 2.967666 4.340319 3.467852 4.129608 3.825207 1.763213 1.765227 0.000000 4.552954 5.043886 6.258494 7.468589 2.193499 2.823650 2.746203 3.480620 1.089610 2.738763 4.294292 4.114321 5.919771 6.299804 6.689208 5.547726 7.683555 6.425931 8.327984 7.786017 5.269072 4.924032 5.143788 4.386352 4.642000 4.233257 2.437032 4.346965 3.816413 3.697941 0.000000 4.417683 4.801813 4.673131 7.412501 2.156022 3.503307 3.068018 2.718878 1.092542 4.067666 4.770029 4.026429 5.558726 5.509803 6.519627 4.468614 6.815305 5.070728 7.212149 6.461891 3.617530 3.497692 3.382584 3.094870 2.977854 2.816338 3.074177 3.702787 3.123129 2.436215 1.762343 0.000000 5.472774 5.331260 6.122373 8.657295 2.157270 3.113024 3.496991 2.788512 1.095315 3.357571 4.218364 4.720165 6.713702 6.860862 7.740027 5.914873 8.191249 6.557252 8.653557 7.935152 5.141580 5.211478 4.577640 4.709327 4.013688 4.086214 3.694973 3.817429 2.633705 3.050236 1.766590 1.765342 0.000000 4.926530 4.703402 8.653513 7.500432 3.503161 2.155814 3.066581 4.766949 4.079941 1.093890 2.706207 4.130547 6.207630 7.261608 6.823457 7.135853 8.569699 8.362806 9.605955 9.524177 8.091482 7.923032 8.123256 7.771857 7.986379 7.807822 3.116785 4.941365 5.080068 5.618672 3.698356 5.053985 4.449793 0.000000 4.726789 4.985539 7.803007 7.458079 2.824117 2.196434 2.721487 4.302914 2.761070 1.089752 3.480072 4.129747 6.144101 6.964100 6.769987 6.575863 8.346442 7.697816 9.245547 8.969270 7.019174 6.701555 7.000058 6.331605 6.656506 6.310756 2.420923 4.832084 4.623567 4.929285 2.092247 3.697611 3.190505 1.761378 0.000000 5.729087 5.270481 8.465860 8.686603 3.079878 2.160960 3.474414 4.204871 3.320663 1.094820 2.797316 4.765274 7.058771 7.834249 7.890321 7.405884 9.186956 8.453672 10.039446 9.721388 7.755478 7.718612 7.491192 7.398135 7.173895 7.122700 3.686722 4.640216 4.166031 5.083961 3.118423 4.409845 3.265497 1.767918 1.766753 0.000000 4.631246 3.333809 8.141553 7.332353 3.501599 2.155166 3.109962 4.064759 4.773843 2.721845 1.094020 3.441105 5.558511 6.543657 6.472988 6.563808 7.691756 7.731937 8.701754 8.729316 7.928910 8.128735 7.957933 8.341934 8.188065 8.376352 3.837572 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8.189438 8.367316 8.435405 7.481818 5.716006 2.766913 5.540423 5.437250 4.179163 0.000000 6.294146 6.091141 2.552677 8.856746 5.009110 6.465577 5.924958 4.039135 4.863013 7.576899 7.075324 5.969001 6.654149 5.696727 7.853526 4.352422 6.424515 3.771819 6.035092 4.789933 2.137777 3.395015 1.083047 3.869785 2.167120 3.409448 6.352474 4.532874 4.191167 3.016128 5.791830 4.051975 4.980908 8.508907 7.532554 7.809000 8.066752 7.328635 6.622838 7.090719 4.030276 7.485749 6.886428 4.816073 4.281135 0.000000 5.701293 7.096313 4.570819 7.381606 5.502515 6.703793 5.690787 5.926644 4.567304 7.104162 8.051193 6.170663 6.416238 5.945191 6.838268 4.913909 6.909725 5.034723 6.986524 6.138703 3.385228 2.143256 3.871046 1.084047 3.394618 2.153379 5.200113 6.697870 6.498213 5.190841 4.545230 3.615248 5.185375 7.903142 6.391783 7.644410 8.731565 8.577483 8.108075 7.387465 4.323906 7.785761 7.910988 6.522384 2.478741 4.953765 0.000000 7.193794 7.269676 4.504422 9.938406 5.074318 6.534391 6.249294 4.616805 4.227710 7.212900 7.442300 6.839757 7.945751 7.282143 9.014113 5.917292 8.251253 5.662001 8.057291 6.853719 3.387101 3.876614 2.145075 3.395011 1.083984 2.153404 6.433914 5.519701 4.480345 3.842405 4.971568 3.430324 4.003364 8.268963 6.949063 7.247077 8.461393 7.505935 7.340227 8.517452 5.242033 9.291701 8.986080 6.960630 4.959295 2.494744 4.294069 0.000000 6.940314 7.712080 5.246220 9.312746 5.324572 6.652869 6.138378 5.545625 4.060472 6.966576 7.922869 6.927778 7.845698 7.380402 8.587612 6.133973 8.444846 6.135742 8.433874 7.373926 3.867327 3.402810 3.400547 2.153886 2.154220 1.083528 5.891513 6.531375 5.696594 4.871052 4.273611 3.179070 4.133660 7.960393 6.349493 7.157937 8.784486 8.141582 8.051865 8.641423 5.358466 9.413379 9.399362 7.626892 4.301924 4.308905 2.483039 2.484625 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:-.2266,-2.0117,.8081;-1.042,-2.1964,-1.2958;2.4305,1.8904,-.9541;1.8592,-4.0872,2.3953;-2.7054,.3447,-.3054;-3.6542,-.8258,-.2268;-2.2584,-.9652,.3951;-2.0784,.7352,-1.6343;-2.8799,1.5521,.6027;-4.8111,-.7997,.7634;-4.0235,-1.6004,-1.4829;-1.1763,-1.7865,-.1687;.975,-2.6636,.3806;2.0325,-1.6743,-.1112;1.4553,-3.4528,1.5226;1.7252,-.3235,-.237;3.2933,-2.1481,-.4785;2.689,.5547,-.7328;4.2438,-1.2594,-.9738;3.9497,.0952,-1.103;1.5419,2.5908,-.1602;1.5152,2.4605,1.2287;.7193,3.5113,-.8057;.6482,3.2611,1.9692;-.1352,4.3134,-.0528;-.1768,4.1904,1.3355;-2.2114,-.903,1.4755;-1.8163,-.1154,-2.2584;-2.7738,1.3706,-2.1922;-1.1686,1.317,-1.4599;-3.2553,1.296,1.593;-1.9245,2.066,.7317;-3.5798,2.2633,.1509;-5.1468,-1.8202,.9693;-4.5535,-.3401,1.7173;-5.6577,-.2486,.3411;-4.349,-2.6101,-1.2158;-4.8612,-1.1016,-1.9811;-3.2053,-1.6999,-2.1893;.7337,-3.3516,-.4367;.7531,.0521,.0462;3.5349,-3.1995,-.3714;5.2242,-1.6233,-1.2579;4.6749,.8012,-1.4876;2.165,1.7457,1.7177;.7684,3.5896,-1.8848;.6257,3.1613,3.0484;-.7742,5.0305,-.5551;-.8466,4.8111,1.9188; 0.2177326 0.1952916 0.1242791 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= 1.15D-06 NBF= 1221 NBsUse= 1216 1.00D-06 EigRej= 8.72D-07 NBFU= 1216 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= 1367 1367 1367 1367 1367 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1132.94098452254 -1133.01342409720 -0.072439574655 -1133.01342806246 -0.000003965266 -1133.01369848779 -0.000270425321 -1133.01376014709 -0.000061659306 -1133.01376966482 -0.000009517729 -1133.01377080416 -0.000001139335 -1133.01377092446 -0.000000120303 -1133.01377094033 -0.000000015867 -1133.01377094177 -0.000000001449 -1133.01377094144 0.000000000331 -1133.01377094173 -0.000000000282 -1133.01377094 12 1.127742407097e+03 -7.285999362089e+03 2.700364033776e+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. PT21840.100S 2024-10-22T21:26:43.000 -19.18856 -19.17914 -19.12756 -14.32418 -10.31753 -10.29088 -10.25392 -10.25165 -10.22000 -10.21258 -10.20880 -10.20635 -10.19732 -10.19360 -10.19265 -10.19211 -10.19204 -10.19024 -10.18874 -10.18834 -10.18752 -10.18620 -10.17214 -10.16964 -10.16533 -10.16309 -1.12533 -1.09599 -1.04156 -0.92109 -0.89623 -0.88503 -0.87053 -0.81662 -0.77962 -0.76764 -0.76660 -0.76142 -0.74424 -0.72400 -0.71224 -0.68524 -0.66408 -0.65100 -0.63376 -0.62268 -0.60425 -0.57985 -0.57023 -0.53963 -0.53057 -0.52397 -0.52169 -0.50563 -0.49706 -0.48829 -0.48715 -0.48122 -0.47918 -0.46585 -0.46069 -0.45643 -0.44452 -0.44282 -0.42649 -0.42379 -0.41890 -0.41784 -0.40593 -0.40422 -0.40034 -0.39378 -0.39208 -0.39024 -0.38453 -0.38357 -0.37995 -0.37897 -0.37729 -0.37246 -0.36242 -0.35603 -0.34727 -0.34656 -0.33956 -0.32741 -0.29875 -0.29221 -0.28528 -0.27821 -0.27298 -0.27001 -0.23935 -0.04107 -0.03556 -0.02727 -0.02262 -0.01642 -0.01206 -0.00346 0.00175 0.00410 0.00882 0.01627 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0.75431 0.75720 0.76378 0.76910 0.77118 0.77578 0.77857 0.78354 0.78866 0.79078 0.79857 0.80130 0.80543 0.81112 0.81524 0.81742 0.82106 0.82357 0.83065 0.83201 0.83590 0.83722 0.84345 0.84702 0.85124 0.85457 0.85961 0.86546 0.87020 0.87418 0.87873 0.88184 0.88876 0.88923 0.89805 0.90382 0.90754 0.91327 0.91606 0.91910 0.92654 0.93270 0.93474 0.93862 0.94846 0.95102 0.96073 0.96273 0.97024 0.97292 0.97718 0.98056 0.99116 0.99395 0.99962 1.00509 1.00826 1.01330 1.01661 1.01791 1.02603 1.03053 1.03734 1.03994 1.04498 1.05595 1.05743 1.06177 1.06590 1.06983 1.07237 1.08190 1.08527 1.08806 1.09289 1.09704 1.10762 1.10921 1.11171 1.11693 1.12345 1.12548 1.13243 1.13935 1.14106 1.14285 1.14964 1.15206 1.15570 1.16150 1.16352 1.16462 1.17098 1.17390 1.18164 1.18307 1.18554 1.18872 1.19372 1.19758 1.20083 1.20593 1.20854 1.21293 1.21625 1.21927 1.22387 1.22776 1.23302 1.23825 1.24478 1.24735 1.25091 1.25621 1.25909 1.26147 1.26705 1.27104 1.27207 1.27625 1.27924 1.28299 1.29092 1.29222 1.30227 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1.95082 1.95680 1.95926 1.96868 1.97501 1.98037 1.98870 1.99204 2.01020 2.01260 2.01589 2.02495 2.02602 2.03440 2.04197 2.04587 2.05309 2.05929 2.07021 2.07406 2.08655 2.09234 2.10175 2.10891 2.11956 2.12614 2.13502 2.14063 2.14691 2.15345 2.15591 2.16783 2.17447 2.18206 2.18662 2.19261 2.19487 2.20624 2.20968 2.22581 2.25073 2.25174 2.26146 2.27073 2.28539 2.31203 2.32038 2.32229 2.33531 2.34851 2.35197 2.36444 2.37516 2.39194 2.39561 2.40562 2.41213 2.41707 2.42210 2.42894 2.43611 2.43966 2.44865 2.45762 2.46099 2.47209 2.47846 2.49399 2.50098 2.50749 2.52580 2.53196 2.54083 2.54924 2.55056 2.57312 2.60392 2.61254 2.62069 2.64575 2.65337 2.66467 2.68116 2.68684 2.70313 2.71218 2.71918 2.74580 2.75039 2.76569 2.77626 2.78609 2.78783 2.79819 2.80233 2.81180 2.81403 2.81749 2.82927 2.83603 2.83840 2.84309 2.84714 2.85597 2.85954 2.86316 2.87061 2.87328 2.88461 2.88760 2.89271 2.89814 2.90292 2.90739 2.91514 2.92069 2.92374 2.92984 2.93658 2.93952 2.94103 2.94873 2.95100 2.95230 2.96393 2.96769 2.98200 2.99100 2.99443 2.99710 3.00741 3.01348 3.01453 3.01759 3.02534 3.02823 3.03759 3.04764 3.05024 3.05492 3.05956 3.06528 3.07223 3.07603 3.08712 3.09433 3.09830 3.09994 3.10886 3.11310 3.11539 3.12624 3.13073 3.14285 3.14737 3.15006 3.15768 3.16954 3.17443 3.18232 3.18841 3.19159 3.19602 3.20714 3.21498 3.22212 3.22657 3.22725 3.23639 3.24205 3.24421 3.25132 3.25732 3.26225 3.26432 3.26577 3.27652 3.28236 3.28508 3.28970 3.29215 3.29589 3.30288 3.30605 3.31618 3.31898 3.33094 3.33234 3.33560 3.34290 3.35455 3.36429 3.36573 3.37684 3.37909 3.39069 3.39395 3.39639 3.40345 3.40401 3.40806 3.42098 3.42263 3.42691 3.42904 3.43853 3.44528 3.45290 3.47189 3.47701 3.48491 3.49369 3.50169 3.51128 3.51842 3.52613 3.53029 3.53923 3.54585 3.55346 3.55661 3.55949 3.56805 3.58491 3.58872 3.59569 3.60057 3.60466 3.60961 3.61644 3.63168 3.63627 3.65031 3.65905 3.66901 3.67151 3.67429 3.68287 3.68352 3.69137 3.69780 3.70397 3.70786 3.72242 3.72833 3.73653 3.74181 3.74980 3.75277 3.76735 3.77303 3.77796 3.78792 3.79497 3.80180 3.80607 3.80986 3.81275 3.82048 3.83272 3.83528 3.85724 3.86631 3.89433 3.90303 3.90861 3.92451 3.92603 3.93610 3.94333 3.96089 3.96515 3.97166 3.98386 3.98816 3.99778 4.00597 4.01169 4.01589 4.02540 4.05866 4.06047 4.11020 4.12272 4.12649 4.14607 4.15708 4.17404 4.18611 4.19217 4.19872 4.20065 4.20785 4.22037 4.22534 4.23669 4.24649 4.26423 4.27367 4.27967 4.28844 4.29185 4.29837 4.30836 4.31624 4.31982 4.32554 4.32593 4.33792 4.33995 4.34567 4.35102 4.35232 4.35738 4.36311 4.36818 4.36976 4.38196 4.38575 4.38766 4.39982 4.40464 4.41074 4.42065 4.43017 4.43601 4.43831 4.44607 4.44892 4.45146 4.45951 4.46550 4.47305 4.48063 4.49118 4.49481 4.49900 4.50571 4.51805 4.52723 4.53327 4.53978 4.54231 4.55103 4.56190 4.56300 4.57197 4.57654 4.58465 4.59231 4.59434 4.60104 4.60684 4.61586 4.62786 4.63053 4.63879 4.65047 4.65955 4.66478 4.68079 4.69538 4.70647 4.71710 4.73974 4.74909 4.75215 4.76192 4.77779 4.78706 4.79734 4.80154 4.80521 4.81114 4.82958 4.85690 4.86041 4.88305 4.91568 4.92120 4.96747 4.97978 4.99634 5.00423 5.01246 5.05286 5.10680 5.11502 5.12385 5.17316 5.17515 5.21615 5.23199 5.23795 5.24940 5.30033 5.31507 5.33682 5.34561 5.37668 5.40116 5.41404 5.46438 5.48131 5.48308 5.51135 5.53069 5.54430 5.55446 5.57115 5.57763 5.62528 5.62721 5.64571 5.67035 5.70467 5.72912 5.74256 5.77208 5.78773 5.79463 5.80793 5.81209 5.82427 5.84177 5.84637 5.86738 5.88064 5.88893 5.90168 5.92104 5.92737 5.94081 5.94759 5.95346 5.96494 5.97781 5.98347 5.98634 6.00247 6.03080 6.11302 6.16125 6.18751 6.20521 6.28081 6.37658 6.47993 6.51800 6.63607 6.65400 6.68162 6.77083 6.89228 6.92065 7.03565 7.05300 7.08254 7.09271 7.10312 7.10979 7.14051 7.14665 7.16551 7.17690 7.18029 7.20464 7.21139 7.22551 7.22953 7.26255 7.26907 7.27582 7.28273 7.29114 7.29652 7.30794 7.31305 7.31984 7.32403 7.32739 7.33940 7.34375 7.34909 7.36285 7.37245 7.39332 7.42224 7.43345 7.44625 7.44879 7.45879 7.46084 7.46474 7.47631 7.48815 7.50449 7.51231 7.52738 7.53772 7.56295 7.58894 7.60903 7.61510 7.62352 7.62666 7.64521 7.65547 7.66064 7.67613 7.69085 7.69656 7.70260 7.71733 7.76010 7.77061 7.81171 7.85194 7.86695 7.90016 7.90337 7.91436 7.92859 7.94198 7.95290 7.95615 7.96330 7.97013 7.97145 7.99284 8.00686 8.01480 8.02312 8.05883 8.08649 8.10614 8.10924 8.11956 8.14334 8.16152 8.19171 8.21116 8.22410 8.25677 8.26841 8.27610 8.28880 8.31340 8.33458 8.34741 8.40143 8.44891 8.45173 8.46300 8.48418 8.57996 8.61327 8.66601 8.70738 8.72008 8.73990 8.80325 8.88335 9.05065 9.37284 9.39431 10.20953 10.21492 10.89739 10.91104 11.18168 14.43658 14.45245 14.47466 14.47844 14.48095 14.51427 14.59139 14.61817 14.70280 14.82842 14.95722 15.09185 15.10733 15.10853 15.23695 23.97616 24.07843 24.31844 24.36884 24.43034 24.47190 24.55349 24.60699 24.64093 24.71931 24.95545 24.96522 24.97441 24.98720 25.17580 25.25057 25.37162 25.38552 25.39901 25.41209 25.79436 25.80385 37.02259 50.25901 50.29406 50.52932 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 -0.517882 -0.701829 -0.841771 -1.110255 0.593767 -0.046733 0.073562 -0.781923 -0.677073 -0.501069 -0.492711 0.244298 1.104506 0.213923 0.743232 -0.672475 -0.309320 0.349138 -0.139338 -0.193939 0.945093 -0.445288 -0.433278 0.015286 0.094857 -0.474518 0.130307 0.173864 0.144855 0.304332 0.150593 0.381544 0.152550 0.145881 0.141582 0.147780 0.142197 0.141317 0.171413 0.203520 0.309547 0.145204 0.135914 0.143180 0.149795 0.152216 0.134218 0.128007 0.131920 -0.00000 -2.2378 3.6749 -1.2085 4.4691 -143.7270 -164.2988 -162.8251 -1.2688 -8.5551 10.8998 13.2233 -7.3485 -5.8748 -1.2688 -8.5551 10.8998 2.3121 60.5505 -13.9870 -48.2801 -10.2097 -28.0446 -21.8046 56.3461 -55.2389 33.3202 -5862.9847 -5472.4752 -1380.6307 -3.3405 -121.9990 16.9366 222.3659 -44.7906 113.2249 -1950.9555 -1287.1210 -1240.2097 61.0369 -146.7238 79.9198 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1133.0137709 RMSD=5.219e-09 Dipole=1.064149,-1.3259539,-0.4483627 Quadrupole=10.044016,-5.9187682,-4.1252478,1.3174349,7.1371706,-7.1179776 PG=C01 [X(C22H23N1O3)] 0 0.0521402578 2.042882719 0.7392096885 0 0.7981753177 2.2660308627 -1.3866009119 0 -2.0678547577 -2.2466636681 -0.8410291824 0 -2.27405562 3.8638988321 2.3045097887 0 2.8144327981 0.0143184653 -0.3524127778 0 3.5929020215 1.3065599262 -0.3313067172 0 2.2020287157 1.2732093852 0.315839989 0 2.2251683007 -0.5043640102 -1.6543901966 0 3.1700285012 -1.1256117781 0.5894723971 0 4.7589438838 1.4743212244 0.6340671703 0 3.8299493475 2.0811585527 -1.6189786398 0 1.0071070778 1.9175057184 -0.2502480185 0 -1.2353813118 2.5076873604 0.3173265286 0 -2.153660796 1.3656654393 -0.1200993878 0 -1.8010030662 3.2617446768 1.4438810351 0 -1.6643056257 0.0666672569 -0.2096552353 0 -3.4740808465 1.6479917821 -0.474888839 0 -2.505228924 -0.9526274442 -0.6565231291 0 -4.3004682631 0.6202291191 -0.9212300565 0 -3.8236244724 -0.68447215 -1.0137951717 0 -1.0774105821 -2.790146733 -0.0446806497 0 -1.0454586413 -2.6098335013 1.3384744506 0 -0.146213672 -3.6099126505 -0.6782963213 0 -0.0634024956 -3.2572205699 2.0850670463 0 0.8238581742 -4.2600637231 0.0810017491 0 0.8715952707 -4.0849178009 1.4634613118 0 2.1824443125 1.2422573729 1.3984071531 0 1.8370492641 0.2800041453 -2.2993258181 0 2.9923612961 -1.0564202086 -2.2067839699 0 1.4078356911 -1.1998137157 -1.4420996978 0 3.5229627355 -0.7863075397 1.5628990252 0 2.2973410473 -1.7616860904 0.7552223001 0 3.9539570589 -1.7484858425 0.1454020063 0 4.953358472 2.5378841053 0.8003000965 0 4.5837477754 1.0165385041 1.6073613866 0 5.6664261982 1.0311867161 0.2112920846 0 4.0168175445 3.1347120342 -1.3909741443 0 4.7201532582 1.6858895865 -2.1189978681 0 2.9940100078 2.0424714065 -2.3103326222 0 -1.1056209647 3.1939260418 -0.5263846084 0 -0.6447722147 -0.1612565599 0.0642796378 0 -3.8571995026 2.6591000947 -0.3959491934 0 -5.326539909 0.8353845932 -1.1955672113 0 -4.45037945 -1.4965671732 -1.3601898386 0 -1.7797446021 -1.9751969429 1.8184930934 0 -0.2022511985 -3.7312061443 -1.7530702115 0 -0.0366567311 -3.1182617061 3.1598381196 0 1.5475565971 -4.8989457561 -0.4120608273 0 1.6307238461 -4.5868951457 2.0514874164