Gaussian 16 GINC-CIBELES09 PAULAPLA Optimization bitertanol_RR CONF39 gas EM64L-G16RevC.01 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 90 90 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C20H23N3O2)] C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 314.2328999999998 0 1 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508735/Gau-8791.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508735/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/gas/CONF39/opt-b3l #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 bitertanol_RR CONF39 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 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 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 (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 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4021 0.9591 1.3944 1.3596 1.3397 1.4467 1.3427 1.3101 1.3084 1.3487 1.5494 1.5302 1.5355 1.5302 1.53 1.1027 1.0933 1.0885 1.0898 1.0918 1.0928 1.0906 1.0929 1.0933 1.0909 1.0908 1.3919 1.3893 1.0769 1.3801 1.0822 1.388 1.0812 1.0787 1.3958 1.3899 1.4747 1.0828 1.0828 1.3946 1.3946 1.3856 1.083 1.3857 1.0829 1.3871 1.0822 1.387 1.0822 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 109.354 120.2603 120.2688 109.6859 130.0433 102.6413 102.9348 113.5105 106.9035 110.0275 108.2783 109.7581 108.18 112.9928 106.6141 110.7993 116.2814 105.964 103.8083 110.6108 106.2025 111.6039 113.9884 105.4568 109.0742 112.7096 111.9482 109.5258 108.1979 106.8012 107.3946 112.5687 110.3087 111.9781 106.1304 108.2471 107.3036 112.0162 110.1636 112.2129 107.1244 108.2771 106.781 115.2416 125.2081 119.5496 109.9277 123.4277 126.6439 120.2091 119.2575 120.5316 119.3625 122.2345 118.3979 114.8093 121.7732 123.417 117.5274 121.1547 121.3175 121.3328 118.9836 119.6662 122.0175 118.3649 119.6089 120.8162 120.8909 118.2929 120.8965 119.5287 119.5571 120.8696 119.5463 119.5643 120.2268 119.6888 120.082 120.2512 119.6713 120.0743 119.4628 120.2717 120.2655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 -66.7763 164.2799 51.96 72.9947 -162.8388 -44.0821 176.6454 -3.0426 179.8468 0.3191 -126.667 113.7521 -5.8619 52.7521 -66.8287 173.5573 -0.2298 179.4705 -179.697 0.0033 -0.3161 179.9474 0.0327 -179.6556 0.1856 179.9173 -52.4782 71.2982 -173.9849 66.8408 -169.3829 -54.666 -175.9107 -52.1343 62.5826 -71.9976 50.2548 169.2596 169.4723 -68.2753 50.7295 51.5821 173.8345 -67.1606 -66.6224 175.0428 55.6126 56.0243 -62.3104 178.2593 174.9181 56.5833 -62.8469 -51.3545 -170.4867 70.6861 -176.9517 63.9161 -54.9112 65.097 -54.0352 -172.8624 -62.2655 59.776 177.3258 170.7229 -67.2355 50.3143 54.7949 176.8364 -65.6137 -179.4053 1.0802 0.3017 -179.2128 179.2784 -1.5517 -0.3973 178.7727 -0.0699 -178.5462 179.4383 0.9621 0.2703 -178.6592 -178.9315 2.139 -0.0618 178.4042 -179.8294 -1.3633 -0.0395 178.877 179.7276 -1.3558 -41.9812 137.9675 138.2601 -41.7913 179.9593 -1.5799 0.0093 178.4701 179.88 -1.7484 -0.17 178.2015 0.1352 179.5641 -178.3251 1.1038 0.1871 179.5395 -178.1841 1.1683 -0.1195 179.9293 -179.5462 0.5026 -0.04 179.9112 -179.3898 0.5614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 688 A 1084 713 2138.0700571422 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.77D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 7.76D-07 NBFU= 684 Berny optimization. local minimum Step number 28 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00289 0.00358 0.00386 0.00478 0.00663 0.01039 0.01109 0.01477 0.01788 0.01831 0.01843 0.02174 0.02185 0.02215 0.02219 0.02221 0.02225 0.02231 0.02239 0.02250 0.02251 0.02260 0.02262 0.02265 0.02270 0.02271 0.02294 0.02583 0.02618 0.02748 0.04265 0.04696 0.04823 0.05097 0.05320 0.05328 0.05407 0.05528 0.05572 0.05647 0.05724 0.05824 0.05904 0.06813 0.07076 0.08107 0.08878 0.14402 0.14892 0.15333 0.15551 0.15797 0.15957 0.15988 0.15995 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16009 0.16014 0.16030 0.16043 0.16046 0.16240 0.16264 0.16747 0.16974 0.18744 0.20404 0.21123 0.21999 0.22001 0.22019 0.22890 0.23416 0.23975 0.24032 0.24620 0.25000 0.25009 0.25566 0.27590 0.29525 0.29988 0.30599 0.31260 0.32894 0.33954 0.34259 0.34460 0.34581 0.34622 0.34647 0.34711 0.34830 0.34848 0.35054 0.35389 0.35596 0.35639 0.35646 0.35662 0.35688 0.35726 0.35730 0.35750 0.35758 0.35893 0.36318 0.36757 0.37463 0.40634 0.41736 0.43014 0.43054 0.43112 0.43188 0.44972 0.46806 0.46860 0.47062 0.47223 0.47759 0.47890 0.48316 0.48638 0.50191 0.51983 0.52912 0.55616 0.56494 0.58807 0.61412 0.72073 -1.07046360e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 D118 D119 D120 D121 D122 D123 2.69318 1.82107 2.68006 2.61161 2.57395 2.75117 2.55743 2.49752 2.49424 2.57521 2.93014 2.91220 2.91599 2.90999 2.91245 2.07734 2.06083 2.05965 2.06135 2.06678 2.06251 2.06602 2.06913 2.07034 2.06574 2.06480 2.63764 2.63408 2.03465 2.62121 2.04739 2.63561 2.04294 2.03942 2.65337 2.64297 2.80281 2.04824 2.04830 2.65086 2.65089 2.63142 2.04904 2.63133 2.04887 2.63476 2.04923 2.63480 2.04919 2.04853 1.87934 2.10166 2.10107 1.91246 2.26918 1.78740 1.79766 1.96774 1.86046 1.91618 1.89608 1.91646 1.90527 1.90135 1.91741 1.91367 2.04444 1.86819 1.81388 1.93008 1.82401 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-0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 2.69314 1.82106 2.67999 2.61158 2.57388 2.75123 2.55746 2.49754 2.49425 2.57522 2.93016 2.91221 2.91598 2.90998 2.91247 2.07734 2.06084 2.05966 2.06134 2.06679 2.06250 2.06602 2.06915 2.07034 2.06575 2.06481 2.63765 2.63409 2.03465 2.62121 2.04739 2.63561 2.04294 2.03941 2.65338 2.64297 2.80281 2.04824 2.04830 2.65086 2.65089 2.63143 2.04904 2.63133 2.04887 2.63477 2.04924 2.63481 2.04919 2.04853 1.87939 2.10167 2.10107 1.91247 2.26918 1.78742 1.79767 1.96770 1.86049 1.91617 1.89611 1.91646 1.90526 1.90141 1.91741 1.91367 2.04442 1.86821 1.81381 1.93008 1.82404 1.94197 1.99612 1.84789 1.92597 1.96280 1.93788 1.90476 1.89682 1.87194 1.88705 1.93516 1.92215 1.94121 1.89199 1.89021 1.88149 1.94689 1.91280 1.95413 1.87514 1.89646 1.87538 2.00901 2.17782 2.09635 1.92124 2.14091 2.22090 2.09407 2.07565 2.11344 2.07857 2.12410 2.08046 2.00598 2.12406 2.15313 2.05277 2.11426 2.11615 2.11608 2.07960 2.08725 2.12851 2.06876 2.08580 2.10999 2.10981 2.06338 2.11023 2.08489 2.08778 2.11006 2.08462 2.08820 2.09877 2.08897 2.09540 2.09897 2.08873 2.09543 2.08496 2.09911 2.09912 -2.93558 1.08661 -0.89634 1.24605 -2.88100 -0.80247 3.09796 -0.04019 -3.10954 0.00211 -2.20918 2.02076 -0.10362 0.96925 -1.08399 3.07481 0.00077 -3.12423 3.10863 -0.01636 -0.00438 -3.14024 -0.00320 3.12084 0.00488 3.14064 -0.90163 1.28728 -2.96962 1.17731 -2.91696 -0.89068 -3.04434 -0.85542 1.17086 -1.21958 0.91012 2.98855 3.00549 -1.14799 0.93043 0.92297 3.05267 -1.15209 -1.04332 -3.13733 1.06107 1.08165 -1.01236 -3.09714 -3.11202 1.07715 -1.00763 -0.90971 -2.98410 1.21986 -3.08242 1.12639 -0.95285 1.12386 -0.95052 -3.02975 -0.99044 1.12247 -3.07975 3.11183 -1.05845 1.02251 1.05590 -3.11438 -1.03342 -3.13240 0.01623 0.00592 -3.12863 3.13004 -0.02368 -0.00794 3.12152 -0.00128 -3.11810 3.13311 0.01630 0.00551 -3.11939 -3.12426 0.03402 -0.00119 3.11552 -3.13915 -0.02244 -0.00095 3.12380 3.13700 -0.02144 -0.71783 2.42304 2.42753 -0.71478 3.14061 -0.02670 -0.00028 3.11560 3.14029 -0.02774 -0.00200 3.11315 0.00187 3.13303 -3.11397 0.01720 0.00271 3.13308 -3.11239 0.01798 -0.00118 3.14085 -3.13230 0.00972 -0.00109 3.14007 -3.13142 0.00974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000694 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.443816e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4252 0.9637 1.4182 1.382 1.3621 1.4559 1.3533 1.3216 1.3199 1.3627 1.5506 1.5411 1.5431 1.5399 1.5412 1.0993 1.0905 1.0899 1.0908 1.0937 1.0914 1.0933 1.0949 1.0956 1.0931 1.0926 1.3958 1.3939 1.0767 1.3871 1.0834 1.3947 1.0811 1.0792 1.4041 1.3986 1.4832 1.0839 1.0839 1.4028 1.4028 1.3925 1.0843 1.3924 1.0842 1.3943 1.0844 1.3943 1.0844 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 107.6784 120.4164 120.3826 109.5757 130.0144 102.4104 102.9986 112.7429 106.5965 109.789 108.6375 109.805 109.1641 108.9391 109.8594 109.645 117.1376 107.0395 103.9279 110.5856 104.5082 111.2652 114.3673 105.8803 110.3514 112.4617 111.0324 109.1322 108.6795 107.2538 108.1217 110.8766 110.133 111.2237 108.4004 108.3008 107.8013 111.5497 109.5949 111.9621 107.4366 108.6596 107.4525 115.1066 124.7806 120.1125 110.0794 122.6643 127.2485 119.9812 118.926 121.0916 119.0926 121.7022 119.2015 114.9353 121.6993 123.3646 117.615 121.1384 121.2463 121.2423 119.152 119.5906 121.955 118.5312 119.507 120.8938 120.8833 118.2228 120.9077 119.4554 119.6207 120.8977 119.4403 119.6448 120.2506 119.6892 120.0576 120.2619 119.6755 120.0594 119.4591 120.2704 120.2705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 -168.1961 62.2602 -51.3601 71.3917 -165.0741 -45.9838 177.5106 -2.2901 -178.164 0.1204 -126.5695 115.792 -5.9293 55.5412 -62.0972 176.1814 0.0456 -179.0024 178.1132 -0.9349 -0.2522 -179.9222 -0.1853 178.808 0.282 179.9459 -51.6582 73.7545 -170.1426 67.4541 -167.1332 -51.0303 -174.4283 -49.0156 67.0874 -69.8715 52.1524 171.2377 172.2092 -65.7669 53.3184 52.8897 174.9136 -66.0011 -59.7694 -179.7457 60.8035 61.9829 -57.9934 -177.4441 -178.2971 61.7266 -57.7241 -52.1169 -170.9694 69.8992 -176.607 64.5404 -54.591 64.3967 -54.4558 -173.5872 -56.752 64.3063 -176.4587 178.295 -60.6468 58.5883 60.4965 -178.4453 -59.2102 -179.4728 0.9301 0.338 -179.2592 179.3375 -1.3567 -0.4538 178.852 -0.0732 -178.6533 179.515 0.935 0.3155 -178.7278 -179.0079 1.9488 -0.0676 178.5063 -179.8597 -1.2858 -0.0553 178.9789 179.7365 -1.2292 -41.1291 138.8294 139.0863 -40.9551 179.9439 -1.53 -0.0158 178.5104 179.9255 -1.5899 -0.1149 178.3697 0.107 179.5097 -178.4168 0.986 0.1552 179.5126 -178.3264 1.0311 -0.0675 179.9575 -179.468 0.557 -0.0623 179.9127 -179.4172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0533753897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.703038 0.000000 2.847851 2.336147 0.000000 4.055127 3.416524 1.339671 0.000000 4.175327 4.165519 2.170771 2.240125 0.000000 2.462485 3.765878 3.181145 3.714735 4.793276 0.000000 1.402146 2.340121 2.496744 3.482136 4.357088 1.549392 0.000000 2.352422 1.394435 1.446679 2.416899 3.585979 2.615534 1.530050 0.000000 2.959639 4.522288 3.128181 3.408086 4.073276 1.530234 2.575624 3.266014 0.000000 2.966907 4.785678 4.592143 5.234045 6.093026 1.535499 2.478278 3.892202 2.484600 0.000000 3.782235 4.217299 3.688145 3.807593 5.468634 1.530216 2.523115 3.015839 2.503263 2.483045 0.000000 4.044528 1.359610 2.997435 3.749669 4.585400 4.935036 3.621849 2.388258 5.636275 6.042437 5.111421 0.000000 2.976139 2.997280 1.342661 2.193012 1.308424 3.966900 3.237240 2.528827 3.584349 5.204180 4.788561 3.641617 0.000000 4.809108 2.323804 4.253789 5.086841 5.622346 6.052501 4.616364 3.621760 6.831022 6.983474 6.313121 1.391933 4.654527 0.000000 4.964995 2.440678 3.121782 3.355835 4.541786 5.363320 4.327658 2.864832 5.912496 6.656469 5.236049 1.389329 3.925907 2.403159 0.000000 4.633897 4.285993 2.068612 1.310064 1.348736 4.598972 4.397443 3.455189 3.917678 6.047653 4.904989 4.571811 2.078726 5.789562 4.187832 0.000000 6.832290 4.162172 5.379444 5.684882 6.454913 7.610949 6.395600 5.070834 8.256783 8.764070 7.505825 2.806346 5.882924 2.420020 2.429852 6.298033 0.000000 6.165116 3.602319 5.277901 5.898286 6.458102 7.286268 5.910522 4.786624 8.031649 8.278897 7.392424 2.403219 5.667267 1.380142 2.771599 6.533034 1.395790 0.000000 6.289833 3.678178 4.427004 4.507508 5.554215 6.733348 5.692706 4.249441 7.277681 8.011322 6.507792 2.397475 5.093899 2.756394 1.387999 5.182699 1.389946 2.381906 0.000000 8.302109 5.636425 6.762149 6.943489 7.668187 9.048948 7.862579 6.522261 9.675343 10.213008 8.861844 4.281051 7.219614 3.772485 3.781962 7.471079 1.474707 2.500560 2.497511 0.000000 9.106877 6.445668 7.863466 8.140366 8.910866 9.899362 8.665643 7.441805 10.667346 10.947141 9.686995 5.138284 8.354051 4.377052 4.851021 8.748721 2.495366 3.034753 3.666658 1.394605 0.000000 9.082393 6.480952 7.204660 7.182124 7.798970 9.747373 8.650794 7.212680 10.203542 11.020186 9.526927 5.137127 7.579297 4.839858 4.384474 7.534494 2.496275 3.669749 3.034751 1.394590 2.394471 0.000000 10.477764 7.814539 9.141368 9.336021 10.072985 11.245459 10.034723 8.783075 11.985470 12.313612 10.983976 6.493867 9.602215 5.742027 6.113659 9.883358 3.770692 4.381478 4.841751 2.418556 1.385626 2.767388 0.000000 10.456671 7.843694 8.580770 8.512466 9.103859 11.111303 10.021651 8.589385 11.573971 12.378181 10.842021 6.492907 8.936264 6.102764 5.749733 8.825801 3.771158 4.843721 4.381686 2.418288 2.766859 1.385703 2.395899 0.000000 11.096500 8.436009 9.464675 9.506327 10.164828 11.804175 10.653737 9.298337 12.405077 12.979881 11.516887 7.081072 9.867077 6.488513 6.497840 9.923241 4.274728 5.137428 5.136534 2.800022 2.403958 2.404284 1.387064 1.387022 0.000000 2.068842 2.459480 3.375081 4.323270 5.357278 2.134583 1.102727 2.088649 3.481223 2.601318 2.726919 3.650523 4.189886 4.461338 4.474867 5.350440 6.326595 5.744323 5.756930 7.770332 8.419663 8.695182 9.795886 10.033476 10.534875 0.000000 3.298914 2.064586 2.032575 2.418183 4.162440 2.790456 2.151698 1.093340 3.556111 4.128721 2.588530 2.618851 3.330097 3.931749 2.671905 3.674668 4.978203 4.921293 3.997092 6.365227 7.273823 7.027757 8.581691 8.373297 9.075133 2.434244 0.000000 3.448837 4.442369 2.610243 2.528763 3.373493 2.193715 2.956735 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3.242013 2.149821 4.057369 3.245592 2.878147 3.664785 5.124449 5.072893 3.818263 1.076692 4.589832 4.414982 3.156428 6.142747 5.695899 5.559878 7.503380 8.553725 7.970805 9.828852 9.326280 10.180739 4.168710 3.871541 3.377307 3.213190 4.691554 4.893263 5.889648 5.743842 5.633923 5.894055 4.844446 2.762767 0.000000 4.499552 2.524530 4.672457 5.712654 6.060427 6.134410 4.593656 3.941971 6.884701 6.846192 6.697327 2.141233 4.954034 1.083430 3.391097 6.398567 3.418211 2.156375 3.855632 4.669797 5.089961 5.797088 6.435696 7.008953 7.288700 4.416265 4.430831 6.844814 6.753888 7.941940 6.760365 7.913385 6.692501 6.450771 7.776352 6.627491 3.675746 4.606269 0.000000 4.971831 2.758872 2.641708 2.523897 4.116567 4.983213 4.145127 2.628976 5.441832 6.363738 4.717235 2.166897 3.654792 3.407651 1.081076 3.487188 3.409715 3.868980 2.141299 4.652368 5.789201 5.057336 6.995428 6.402088 7.263890 4.439764 2.229590 4.840793 5.887835 6.337704 6.819494 7.100540 6.464332 4.724368 5.690231 3.988108 4.922494 4.331577 4.296201 0.000000 5.847110 5.352278 3.132773 2.100085 2.153934 5.395276 5.422320 4.471426 4.663588 6.884505 5.348877 5.519493 3.140305 6.738563 4.924563 1.079214 6.948907 7.356765 5.758080 8.001732 9.338730 7.886714 10.392589 9.109445 10.296011 6.343679 4.544874 3.586667 5.029753 5.216539 7.227732 7.205883 7.560333 6.111587 5.838571 4.433090 6.290121 4.168765 7.358470 4.098357 0.000000 6.852354 4.480022 6.276428 6.977520 7.412809 8.244039 6.767167 5.773525 8.953421 9.110571 8.535526 3.386956 6.586543 2.136246 3.871866 7.581307 2.156228 1.083883 3.384550 2.726080 2.821072 3.959307 4.071501 4.929892 4.981503 6.590520 5.975866 8.715851 8.924162 10.014222 9.137954 10.145081 8.915254 8.220531 9.626602 8.257864 6.091329 6.437731 2.474686 4.952537 8.352642 0.000000 7.143543 4.587626 4.937432 4.722702 5.935019 7.391208 6.435972 4.939411 7.871255 8.713749 7.047885 3.379150 5.669367 3.856074 2.136398 5.358087 2.150412 3.384988 1.083915 2.721358 3.956832 2.816018 4.927817 4.067671 4.978767 6.564403 4.549490 7.227516 8.265196 8.768296 9.145096 9.484442 8.700122 6.901359 7.995120 6.301265 6.888773 6.238667 4.939321 2.440089 5.700642 4.288715 0.000000 8.782699 6.207860 7.887915 8.305315 9.154551 9.763540 8.402069 7.310488 10.612448 10.656599 9.721982 4.969973 8.444825 4.062367 4.932603 9.031298 2.717614 2.816539 3.949597 2.153931 1.084306 3.392493 2.146457 3.865570 3.395577 8.083312 7.179130 10.311713 10.769191 11.614605 10.864569 11.636944 10.321469 9.240850 10.771810 9.368389 8.101841 8.496441 4.602388 5.899658 9.651469 2.424861 4.413649 0.000000 8.786616 6.268941 6.637267 6.494042 7.066116 9.430148 8.357559 6.864231 9.739110 10.759523 9.276861 4.964676 6.979543 4.917653 4.063359 6.749369 2.717129 3.951642 2.814778 2.153709 3.392282 1.084215 3.865679 2.146594 3.395722 8.558418 6.711555 9.039804 9.965110 10.690112 11.048785 11.579887 10.809538 9.207156 10.241557 8.517705 8.403473 7.404698 5.895494 4.560443 6.973911 4.414530 2.419069 4.291919 0.000000 11.182769 8.572904 10.050481 10.308331 11.101356 12.118436 10.793864 9.616585 12.906033 13.072007 11.988537 7.271292 10.553444 6.418264 7.008218 10.923367 4.656868 5.077856 5.788514 3.409815 2.147271 3.866092 1.084408 3.393265 2.152780 10.511997 9.427003 12.515240 13.083264 13.902120 13.304641 14.031565 12.744409 11.514336 13.016247 11.543438 10.509854 10.659888 6.971420 7.883911 11.401270 4.593003 5.899250 2.465566 4.950078 0.000000 11.188243 8.617578 9.100714 8.908747 9.456721 11.846678 10.756934 9.278818 12.195209 13.151732 11.620865 7.267671 9.425663 6.995489 6.421303 9.125577 4.656542 5.790425 5.076285 3.409590 3.865837 2.147060 3.393247 1.084382 2.152799 10.877908 9.068532 11.486593 12.430248 13.135392 13.454148 13.978656 13.137173 11.476152 12.570164 10.853877 10.748244 9.818701 7.892170 6.930907 9.241732 5.900475 4.589226 4.949942 2.465636 4.292749 0.000000 12.225476 9.572962 10.564945 10.570339 11.242003 13.028277 11.807344 10.445224 13.601999 14.177149 12.818577 8.195490 10.976119 7.591931 7.600142 10.975882 5.382651 6.225815 6.224072 3.899467 3.399564 3.399633 2.154724 2.154745 1.084034 11.718842 10.221708 13.031045 13.815484 14.577678 14.454889 15.076701 13.994261 12.491560 13.811440 12.188952 11.652212 11.229594 8.331297 8.305034 11.242703 5.977924 5.975645 4.290737 4.290879 2.483862 2.483904 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5599290 0.0909078 0.0847248 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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2122.7129906318 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0532517977 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.1068811402 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0532155080 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.2124573646 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0533858412 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2122.9296831968 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0531772576 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.3027787388 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0532607783 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.9253302412 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0532382780 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.6326462486 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0532093110 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.2702822957 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0531646323 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2122.8705995359 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0531226049 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2122.3975215027 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530347872 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2117.6836620148 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0522520879 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.0462911762 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529189877 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2132.4741124466 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0531533592 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.7078407438 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539154086 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.9750563743 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539889227 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2128.1148907376 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0540585475 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2126.9347254785 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539317681 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.4690256463 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0540038156 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.1580453943 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539677883 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.3580630000 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539877771 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.2351508885 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539728889 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.1448111006 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539701024 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.0828493562 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539666852 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.0225854401 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539641740 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2126.9129398882 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539600717 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2126.8435703860 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539572009 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2126.8140500945 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539556695 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= 688 RedAO= T EigKep= 1.84D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.74D-07 NBFU= 684 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.34784923378 -1090.60870181509 -0.260852581306 -1090.94687523817 -0.338173423079 -1090.98327743408 -0.036402195917 -1091.00417016128 -0.020892727199 -1091.00489424567 -0.000724084388 -1091.00499598608 -0.000101740412 -1091.00500436669 -0.000008380603 -1091.00500495228 -0.000000585591 -1091.00500505849 -0.000000106208 -1091.00500506529 -0.000000006798 -1091.00500506686 -0.000000001571 -1091.00500506707 -0.000000000210 -1091.00500506701 0.000000000055 -1091.00500506695 0.000000000058 -1091.00500507 15 1.086996734256e+03 -6.815103744863e+03 2.499085323787e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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. -6.26513822e-01 -1.30537188e+00 4.91356037e-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 8 8 7 7 7 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 -0.002783101 0.000952860 -0.012137528 -0.004558120 -0.008142078 -0.006866840 -0.000099767 -0.009968938 -0.002714319 0.002656725 0.001870484 0.018838070 -0.001726540 0.011700020 -0.009771431 -0.002116494 0.000107600 0.001550198 0.002956032 -0.003862365 0.010741435 -0.003716192 -0.002330673 0.008217933 -0.001847449 0.005425690 -0.001245722 -0.003669937 -0.003734051 -0.000587771 0.001709571 0.000599330 0.005334573 0.007105506 0.000984614 0.001124856 -0.001322378 -0.008740035 -0.014807930 -0.000897931 -0.003664171 -0.003880702 -0.003237020 0.004103254 0.003870497 -0.000439756 0.016349062 0.006088332 0.002458687 0.000451989 0.000313094 0.002399015 -0.003562019 -0.003700455 0.001017622 0.003843032 0.004114216 -0.002770096 -0.000377953 -0.000265589 -0.000860226 -0.005715006 -0.000417692 -0.002306470 0.005316882 0.000041602 0.003044016 -0.004299180 -0.000025684 0.001743752 0.004959607 0.000594995 0.005649781 0.000703642 0.000638125 0.000937631 0.001038737 -0.002148648 0.000275182 0.000037280 -0.001737240 0.001612771 0.000297318 -0.000008175 0.000738930 -0.000980747 -0.001745058 -0.001355453 -0.000225697 0.001124691 0.000311003 0.000430285 -0.001868361 -0.001126051 0.000582186 0.001190783 0.001066144 -0.001278413 0.000312103 0.000849481 -0.001537911 -0.000182986 -0.001692032 0.000073619 0.000659746 0.000683813 0.001071672 -0.000361099 -0.000920484 -0.000840141 -0.001338767 -0.000366776 -0.001843872 0.001083132 -0.001616752 -0.000176809 -0.000276131 -0.001092915 -0.000539227 -0.000512714 0.000022634 0.000535245 0.000363410 0.000785905 -0.000505473 -0.000415251 0.000601677 0.000708113 0.000543575 -0.000551161 -0.000861082 -0.000198481 -0.000812222 0.000632710 0.000080565 0.001036730 -0.001294932 0.000074706 0.000659136 0.001510314 0.000144756 0.001563581 0.000195228 0.000169179 0.018838070 0.004038576 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.01258025402 -1091.01258423647 -0.000003982453 -1091.01258416700 0.000000069474 -1091.01258431537 -0.000000148373 -1091.01258431816 -0.000000002792 -1091.01258431937 -0.000000001210 -1091.01258431932 0.000000000047 -1091.01258431950 -0.000000000172 -1091.01258431933 0.000000000166 -1091.01258432 9 1.086337517491e+03 -6.791799713182e+03 2.487689516946e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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) PT163988.800S Wed Jul 7 17:16:44 2021 3.36423276e-01 -1.01102341e+00 4.57357346e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0125843 6.421E-9 6.261E-6 3.2823491,-0.2045558,-3.0777933,4.5305121,-4.1483712,6.2407743 C01 [X(C20H23N3O2)] 0.3428546 -1.0297662 0.408114 0.000013866 -0.000008733 0.000006331 -0.000001721 0.000011184 0.000013372 0.000000663 0.000023840 0.000017419 0.000001941 -0.000017962 -0.000011941 -0.000001029 -0.000002195 -0.000004529 -0.000000187 -0.000015067 0.000006562 -0.000029220 0.000002263 -0.000013767 0.000017193 -0.000026130 -0.000005198 0.000002046 0.000003221 -0.000002146 -0.000010225 0.000002494 -0.000005542 -0.000002961 -0.000000997 -0.000007425 -0.000016429 -0.000004349 -0.000002125 0.000002013 0.000006109 -0.000011495 0.000004659 -0.000001642 -0.000000455 0.000000350 0.000001146 0.000000516 -0.000001838 0.000005463 0.000006046 0.000000482 0.000003201 0.000003493 -0.000001263 -0.000004205 -0.000004805 0.000003819 0.000001703 0.000001957 -0.000000322 -0.000001338 -0.000000141 -0.000001055 -0.000003724 0.000000348 -0.000002291 0.000003210 -0.000000253 0.000001777 -0.000002360 -0.000000228 0.000001525 0.000002258 0.000000987 0.000002226 0.000000245 0.000000393 0.000007434 0.000001614 0.000000660 0.000000984 0.000005864 0.000000433 0.000004466 0.000000722 0.000000686 -0.000001080 0.000000230 0.000002631 -0.000005010 0.000003136 -0.000003062 0.000004856 0.000001127 0.000004084 0.000004389 0.000003548 0.000003012 0.000004494 -0.000003799 0.000002277 0.000001071 0.000000093 -0.000002645 -0.000002228 0.000003284 0.000003228 0.000002008 0.000001236 0.000003413 -0.000005448 0.000003349 -0.000000508 0.000002060 0.000001602 -0.000001052 -0.000000143 -0.000000023 -0.000001338 -0.000002368 0.000001533 -0.000000311 0.000000189 -0.000000331 -0.000000564 0.000001019 -0.000000593 0.000000309 -0.000000032 0.000001007 0.000000278 -0.000000967 -0.000000597 -0.000000095 -0.000000897 -0.000000085 0.000000392 0.000000295 -0.000000878 0.000000726 0.000000194 0.000000515 -0.000000240 0.000000698 -0.000000193 0.000000311 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES09 PAULAPLA Optimization bitertanol_RR CONF39 gas EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization bitertanol_RR CONF39 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 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 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 4.5500000 4.5500000 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 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: "/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/gas/CONF39/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 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4252 0.9637 1.4182 1.382 1.3621 1.4559 1.3533 1.3216 1.3199 1.3627 1.5506 1.5411 1.5431 1.5399 1.5412 1.0993 1.0905 1.0899 1.0908 1.0937 1.0914 1.0933 1.0949 1.0956 1.0931 1.0926 1.3958 1.3939 1.0767 1.3871 1.0834 1.3947 1.0811 1.0792 1.4041 1.3986 1.4832 1.0839 1.0839 1.4028 1.4028 1.3925 1.0843 1.3924 1.0842 1.3943 1.0844 1.3943 1.0844 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 107.6784 120.4164 120.3826 109.5757 130.0144 102.4104 102.9986 112.7429 106.5965 109.789 108.6375 109.805 109.1641 108.9391 109.8594 109.645 117.1376 107.0395 103.9279 110.5856 104.5082 111.2652 114.3673 105.8803 110.3514 112.4617 111.0324 109.1322 108.6795 107.2538 108.1217 110.8766 110.133 111.2237 108.4004 108.3008 107.8013 111.5497 109.5949 111.9621 107.4366 108.6596 107.4525 115.1066 124.7806 120.1125 110.0794 122.6643 127.2485 119.9812 118.926 121.0916 119.0926 121.7022 119.2015 114.9353 121.6993 123.3646 117.615 121.1384 121.2463 121.2423 119.152 119.5906 121.955 118.5312 119.507 120.8938 120.8833 118.2228 120.9077 119.4554 119.6207 120.8977 119.4403 119.6448 120.2506 119.6892 120.0576 120.2619 119.6755 120.0594 119.4591 120.2704 120.2705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 -168.1961 62.2602 -51.3601 71.3917 -165.0741 -45.9838 177.5106 -2.2901 -178.164 0.1204 -126.5695 115.792 -5.9293 55.5412 -62.0972 176.1814 0.0456 -179.0024 178.1132 -0.9349 -0.2522 -179.9222 -0.1853 178.808 0.282 179.9459 -51.6582 73.7545 -170.1426 67.4541 -167.1332 -51.0303 -174.4283 -49.0156 67.0874 -69.8715 52.1524 171.2377 172.2092 -65.7669 53.3184 52.8897 174.9136 -66.0011 -59.7694 -179.7457 60.8035 61.9829 -57.9934 -177.4441 -178.2971 61.7266 -57.7241 -52.1169 -170.9694 69.8992 -176.607 64.5404 -54.591 64.3967 -54.4558 -173.5872 -56.752 64.3063 -176.4587 178.295 -60.6468 58.5883 60.4965 -178.4453 -59.2102 -179.4728 0.9301 0.338 -179.2592 179.3375 -1.3567 -0.4538 178.852 -0.0732 -178.6533 179.515 0.935 0.3155 -178.7278 -179.0079 1.9488 -0.0676 178.5063 -179.8597 -1.2858 -0.0553 178.9789 179.7365 -1.2292 -41.1291 138.8294 139.0863 -40.9551 179.9439 -1.53 -0.0158 178.5104 179.9255 -1.5899 -0.1149 178.3697 0.107 179.5097 -178.4168 0.986 0.1552 179.5126 -178.3264 1.0311 -0.0675 179.9575 -179.468 0.557 -0.0623 179.9127 -179.4172 0.5578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00226 0.00241 0.00373 0.00420 0.00469 0.00623 0.00759 0.00864 0.00955 0.01304 0.01491 0.01609 0.01712 0.01730 0.01768 0.01804 0.02123 0.02190 0.02296 0.02307 0.02354 0.02451 0.02477 0.02609 0.02629 0.02784 0.02798 0.02869 0.02887 0.03318 0.03694 0.04295 0.04460 0.04568 0.04616 0.04620 0.04691 0.04757 0.04791 0.05100 0.05198 0.05653 0.05798 0.06821 0.06968 0.07204 0.07369 0.08200 0.10721 0.11009 0.11141 0.11568 0.11629 0.11827 0.11942 0.11970 0.12018 0.12113 0.12260 0.12604 0.12684 0.12905 0.13390 0.13890 0.14366 0.14704 0.14819 0.15621 0.15956 0.16571 0.17596 0.18052 0.18282 0.18468 0.18661 0.19368 0.19459 0.19486 0.19533 0.19593 0.20922 0.21307 0.22401 0.22864 0.23956 0.24451 0.25654 0.27065 0.27378 0.27558 0.28601 0.29679 0.29975 0.31046 0.31448 0.31651 0.32794 0.32881 0.33082 0.33224 0.33297 0.33470 0.33909 0.34042 0.34113 0.34261 0.34506 0.35117 0.35287 0.35496 0.35526 0.35618 0.35723 0.35742 0.35927 0.36024 0.36219 0.36332 0.36962 0.37605 0.38112 0.40375 0.41004 0.41198 0.41344 0.42771 0.44588 0.45693 0.45926 0.45961 0.46202 0.46609 0.50120 0.50387 0.51027 0.52586 0.58238 0.60243 Angle between quadratic step and forces= 63.97 degrees. 1 2 0.00014892 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 D118 D119 D120 D121 D122 D123 2.69318 1.82107 2.68006 2.61161 2.57395 2.75117 2.55743 2.49752 2.49424 2.57521 2.93014 2.91220 2.91599 2.90999 2.91245 2.07734 2.06083 2.05965 2.06135 2.06678 2.06251 2.06602 2.06913 2.07034 2.06574 2.06480 2.63764 2.63408 2.03465 2.62121 2.04739 2.63561 2.04294 2.03942 2.65337 2.64297 2.80281 2.04824 2.04830 2.65086 2.65089 2.63142 2.04904 2.63133 2.04887 2.63476 2.04923 2.63480 2.04919 2.04853 1.87934 2.10166 2.10107 1.91246 2.26918 1.78740 1.79766 1.96774 1.86046 1.91618 1.89608 1.91646 1.90527 1.90135 1.91741 1.91367 2.04444 1.86819 1.81388 1.93008 1.82401 1.94194 1.99609 1.84796 1.92599 1.96283 1.93788 1.90472 1.89682 1.87193 1.88708 1.93516 1.92218 1.94122 1.89194 1.89021 1.88149 1.94691 1.91279 1.95411 1.87512 1.89647 1.87540 2.00899 2.17783 2.09636 1.92125 2.14090 2.22090 2.09407 2.07565 2.11345 2.07856 2.12410 2.08046 2.00600 2.12405 2.15312 2.05277 2.11426 2.11615 2.11608 2.07959 2.08725 2.12852 2.06876 2.08579 2.11000 2.10981 2.06338 2.11024 2.08489 2.08777 2.11006 2.08463 2.08820 2.09877 2.08897 2.09540 2.09897 2.08873 2.09543 2.08495 2.09911 2.09912 -2.93558 1.08664 -0.89640 1.24602 -2.88109 -0.80257 3.09814 -0.03997 -3.10955 0.00210 -2.20905 2.02095 -0.10349 0.96938 -1.08380 3.07495 0.00080 -3.12418 3.10866 -0.01632 -0.00440 -3.14024 -0.00323 3.12079 0.00492 3.14065 -0.90161 1.28726 -2.96955 1.17730 -2.91702 -0.89065 -3.04435 -0.85548 1.17090 -1.21949 0.91023 2.98866 3.00562 -1.14785 0.93058 0.92310 3.05282 -1.15194 -1.04317 -3.13715 1.06122 1.08181 -1.01218 -3.09698 -3.11187 1.07733 -1.00748 -0.90961 -2.98398 1.21997 -3.08237 1.12644 -0.95279 1.12394 -0.95043 -3.02967 -0.99051 1.12236 -3.07978 3.11183 -1.05849 1.02256 1.05586 -3.11446 -1.03341 -3.13239 0.01623 0.00590 -3.12866 3.13003 -0.02368 -0.00792 3.12156 -0.00128 -3.11809 3.13313 0.01632 0.00551 -3.11939 -3.12428 0.03401 -0.00118 3.11552 -3.13914 -0.02244 -0.00097 3.12377 3.13699 -0.02145 -0.71784 2.42303 2.42751 -0.71480 3.14061 -0.02670 -0.00028 3.11559 3.14029 -0.02775 -0.00201 3.11314 0.00187 3.13304 -3.11396 0.01721 0.00271 3.13309 -3.11238 0.01800 -0.00118 3.14085 -3.13231 0.00972 -0.00109 3.14007 -3.13142 0.00974 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00003 -0.00001 -0.00005 -0.00003 0.00006 0.00000 0.00002 -0.00003 0.00002 0.00004 0.00002 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00008 -0.00012 -0.00001 -0.00006 -0.00002 0.00003 -0.00009 -0.00011 0.00002 0.00003 -0.00023 -0.00027 -0.00026 -0.00025 -0.00029 -0.00027 -0.00003 -0.00008 -0.00002 -0.00006 -0.00003 -0.00000 0.00001 0.00006 0.00001 -0.00001 -0.00007 -0.00002 -0.00013 -0.00004 0.00001 -0.00009 -0.00003 0.00002 -0.00009 -0.00003 -0.00005 -0.00006 -0.00006 -0.00008 -0.00009 -0.00006 -0.00009 -0.00010 -0.00003 -0.00008 -0.00005 -0.00006 -0.00011 -0.00008 -0.00005 -0.00009 -0.00007 -0.00009 -0.00011 -0.00011 -0.00002 -0.00004 -0.00004 -0.00006 -0.00007 -0.00008 0.00005 0.00007 -0.00000 -0.00002 -0.00000 -0.00007 0.00002 0.00003 -0.00004 0.00000 0.00002 0.00002 0.00004 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00001 -0.00008 -0.00002 -0.00007 0.00008 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00006 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 0.00001 -0.00005 0.00001 0.00004 0.00002 0.00000 -0.00006 0.00003 0.00000 0.00004 0.00000 -0.00002 0.00005 0.00000 0.00001 -0.00000 0.00003 -0.00010 -0.00001 0.00003 0.00003 0.00003 -0.00008 0.00002 -0.00004 -0.00001 0.00006 0.00001 0.00002 -0.00003 -0.00001 -0.00005 -0.00003 0.00006 0.00000 0.00002 -0.00003 0.00002 0.00004 0.00002 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00008 -0.00012 -0.00001 -0.00006 -0.00002 0.00003 -0.00009 -0.00011 0.00002 0.00003 -0.00023 -0.00027 -0.00026 -0.00025 -0.00029 -0.00027 -0.00003 -0.00008 -0.00002 -0.00006 -0.00003 -0.00000 0.00001 0.00006 0.00001 -0.00001 -0.00007 -0.00002 -0.00013 -0.00004 0.00001 -0.00009 -0.00003 0.00002 -0.00009 -0.00003 -0.00005 -0.00006 -0.00006 -0.00008 -0.00009 -0.00006 -0.00009 -0.00010 -0.00003 -0.00008 -0.00005 -0.00006 -0.00011 -0.00008 -0.00005 -0.00009 -0.00007 -0.00009 -0.00011 -0.00011 -0.00002 -0.00004 -0.00004 -0.00006 -0.00007 -0.00008 0.00005 0.00007 -0.00000 -0.00002 -0.00000 -0.00007 0.00002 0.00003 -0.00004 0.00000 0.00002 0.00002 0.00004 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 2.69313 1.82106 2.67998 2.61158 2.57388 2.75125 2.55745 2.49753 2.49425 2.57522 2.93013 2.91223 2.91597 2.90998 2.91251 2.07735 2.06084 2.05966 2.06134 2.06679 2.06250 2.06601 2.06915 2.07034 2.06575 2.06481 2.63765 2.63409 2.03465 2.62121 2.04739 2.63562 2.04294 2.03942 2.65339 2.64297 2.80282 2.04824 2.04830 2.65087 2.65090 2.63143 2.04904 2.63133 2.04887 2.63477 2.04924 2.63481 2.04919 2.04853 1.87939 2.10167 2.10103 1.91247 2.26922 1.78742 1.79767 1.96768 1.86049 1.91618 1.89612 1.91646 1.90526 1.90140 1.91741 1.91368 2.04443 1.86822 1.81379 1.93007 1.82404 1.94197 1.99611 1.84788 1.92601 1.96279 1.93787 1.90477 1.89682 1.87195 1.88705 1.93516 1.92214 1.94119 1.89201 1.89021 1.88151 1.94688 1.91281 1.95414 1.87514 1.89645 1.87538 2.00901 2.17782 2.09635 1.92123 2.14092 2.22090 2.09407 2.07565 2.11344 2.07857 2.12409 2.08046 2.00598 2.12406 2.15313 2.05277 2.11426 2.11615 2.11608 2.07960 2.08724 2.12851 2.06876 2.08580 2.10999 2.10981 2.06338 2.11023 2.08489 2.08778 2.11006 2.08462 2.08820 2.09877 2.08897 2.09540 2.09896 2.08873 2.09543 2.08496 2.09911 2.09911 -2.93566 1.08653 -0.89641 1.24596 -2.88110 -0.80254 3.09806 -0.04008 -3.10953 0.00214 -2.20929 2.02068 -0.10374 0.96913 -1.08409 3.07467 0.00077 -3.12426 3.10865 -0.01638 -0.00443 -3.14024 -0.00322 3.12085 0.00493 3.14064 -0.90167 1.28724 -2.96967 1.17726 -2.91701 -0.89074 -3.04438 -0.85547 1.17080 -1.21951 0.91018 2.98860 3.00556 -1.14793 0.93049 0.92304 3.05273 -1.15203 -1.04321 -3.13723 1.06117 1.08174 -1.01228 -3.09707 -3.11192 1.07724 -1.00754 -0.90971 -2.98409 1.21986 -3.08240 1.12641 -0.95283 1.12387 -0.95051 -3.02975 -0.99046 1.12243 -3.07978 3.11181 -1.05849 1.02249 1.05588 -3.11442 -1.03345 -3.13239 0.01625 0.00592 -3.12862 3.13003 -0.02368 -0.00794 3.12153 -0.00128 -3.11810 3.13311 0.01629 0.00551 -3.11939 -3.12427 0.03401 -0.00120 3.11551 -3.13916 -0.02245 -0.00095 3.12380 3.13701 -0.02143 -0.71783 2.42304 2.42753 -0.71479 3.14061 -0.02670 -0.00028 3.11560 3.14029 -0.02774 -0.00200 3.11315 0.00187 3.13303 -3.11397 0.01720 0.00271 3.13308 -3.11239 0.01798 -0.00118 3.14085 -3.13230 0.00973 -0.00109 3.14007 -3.13142 0.00974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001205 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.099361e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4252 0.9637 1.4182 1.382 1.3621 1.4559 1.3533 1.3216 1.3199 1.3627 1.5506 1.5411 1.5431 1.5399 1.5412 1.0993 1.0905 1.0899 1.0908 1.0937 1.0914 1.0933 1.0949 1.0956 1.0931 1.0926 1.3958 1.3939 1.0767 1.3871 1.0834 1.3947 1.0811 1.0792 1.4041 1.3986 1.4832 1.0839 1.0839 1.4028 1.4028 1.3925 1.0843 1.3924 1.0842 1.3943 1.0844 1.3943 1.0844 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 107.6784 120.4164 120.3826 109.5757 130.0144 102.4104 102.9986 112.7429 106.5965 109.789 108.6375 109.805 109.1641 108.9391 109.8594 109.645 117.1376 107.0395 103.9279 110.5856 104.5082 111.2652 114.3673 105.8803 110.3514 112.4617 111.0324 109.1322 108.6795 107.2538 108.1217 110.8766 110.133 111.2237 108.4004 108.3008 107.8013 111.5497 109.5949 111.9621 107.4366 108.6596 107.4525 115.1066 124.7806 120.1125 110.0794 122.6643 127.2485 119.9812 118.926 121.0916 119.0926 121.7022 119.2015 114.9353 121.6993 123.3646 117.615 121.1384 121.2463 121.2423 119.152 119.5906 121.955 118.5312 119.507 120.8938 120.8833 118.2228 120.9077 119.4554 119.6207 120.8977 119.4403 119.6448 120.2506 119.6892 120.0576 120.2619 119.6755 120.0594 119.4591 120.2704 120.2705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 -168.1961 62.2602 -51.3601 71.3917 -165.0741 -45.9838 177.5106 -2.2901 -178.164 0.1204 -126.5695 115.792 -5.9293 55.5412 -62.0972 176.1814 0.0456 -179.0024 178.1132 -0.9349 -0.2522 -179.9222 -0.1853 178.808 0.282 179.9459 -51.6582 73.7545 -170.1426 67.4541 -167.1332 -51.0303 -174.4283 -49.0156 67.0874 -69.8715 52.1524 171.2377 172.2092 -65.7669 53.3184 52.8897 174.9136 -66.0011 -59.7694 -179.7457 60.8035 61.9829 -57.9934 -177.4441 -178.2971 61.7266 -57.7241 -52.1169 -170.9694 69.8992 -176.607 64.5404 -54.591 64.3967 -54.4558 -173.5872 -56.752 64.3063 -176.4587 178.295 -60.6468 58.5883 60.4965 -178.4453 -59.2102 -179.4728 0.9301 0.338 -179.2592 179.3375 -1.3567 -0.4538 178.852 -0.0732 -178.6533 179.515 0.935 0.3155 -178.7278 -179.0079 1.9488 -0.0676 178.5063 -179.8597 -1.2858 -0.0553 178.9789 179.7365 -1.2292 -41.1291 138.8294 139.0863 -40.9551 179.9439 -1.53 -0.0158 178.5104 179.9255 -1.5899 -0.1149 178.3697 0.107 179.5097 -178.4168 0.986 0.1552 179.5126 -178.3264 1.0311 -0.0675 179.9575 -179.468 0.557 -0.0623 179.9127 -179.4172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2126.8140500945 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539556695 0.000000 2.707627 0.000000 2.984957 2.362803 0.000000 4.228529 3.462650 1.362075 0.000000 4.318040 4.223796 2.190929 2.263271 0.000000 2.422764 3.788945 3.160095 3.756507 4.690608 0.000000 1.425168 2.341328 2.519188 3.538229 4.370705 1.550561 0.000000 2.428732 1.418227 1.455858 2.445537 3.614520 2.638102 1.541200 0.000000 2.875133 4.509077 3.126894 3.549783 3.916588 1.541071 2.574240 3.305911 0.000000 2.914919 4.793483 4.604062 5.295630 6.049639 1.543073 2.480348 3.909183 2.505172 0.000000 3.772021 4.290955 3.568208 3.685610 5.239880 1.539902 2.528299 3.012287 2.520775 2.512461 0.000000 4.070434 1.382003 3.026067 3.792777 4.650267 5.009973 3.654190 2.430209 5.680916 6.094193 5.250924 0.000000 3.094017 3.042795 1.353334 2.218557 1.319898 3.852177 3.233606 2.546510 3.391304 5.148283 4.595720 3.694169 0.000000 4.793435 2.344154 4.284481 5.133132 5.691327 6.114653 4.640785 3.664723 6.830381 7.020821 6.476190 1.395777 4.709897 0.000000 5.021531 2.459799 3.134525 3.378406 4.592774 5.464709 4.366781 2.896592 6.025381 6.731558 5.377567 1.393895 3.963629 2.417295 0.000000 4.805423 4.343495 2.091819 1.321630 1.362744 4.573205 4.437792 3.487102 3.939974 6.065084 4.709577 4.631312 2.099606 5.852729 4.231615 0.000000 6.858599 4.191223 5.403526 5.716383 6.516861 7.720378 6.440367 5.117485 8.340849 8.844860 7.705023 2.812843 5.932323 2.432244 2.442547 6.350157 0.000000 6.161625 3.629594 5.308852 5.941593 6.527863 7.372068 5.946309 4.835354 8.061436 8.336916 7.586334 2.409806 5.723436 1.387087 2.788255 6.595090 1.404104 0.000000 6.342326 3.704338 4.442630 4.527640 5.606726 6.850321 5.739219 4.288473 7.401389 8.100406 6.683428 2.403881 5.134497 2.772333 1.394703 5.224878 1.398600 2.397525 0.000000 8.335414 5.673983 6.791572 6.976903 7.733613 9.174265 7.917101 6.576616 9.777368 10.308928 9.083051 4.296025 7.273854 3.792630 3.801941 7.524985 1.483184 2.514983 2.511564 0.000000 9.130646 6.489648 7.904554 8.187318 8.985296 10.048229 8.731472 7.507832 10.783294 11.061233 9.961326 5.159956 8.417608 4.399210 4.881439 8.813915 2.510806 3.048938 3.692256 1.402774 0.000000 9.135097 6.522965 7.230381 7.206417 7.860587 9.863778 8.705421 7.264906 10.308327 11.113197 9.711727 5.157244 7.631205 4.869195 4.404230 7.580658 2.510689 3.694956 3.046652 1.402790 2.407644 0.000000 10.509267 7.865086 9.186254 9.384541 10.150169 11.403631 10.107269 8.854410 12.113192 12.437562 11.267934 6.521900 9.669527 5.771656 6.149113 9.950066 3.792162 4.403635 4.871548 2.431768 1.392488 2.781723 0.000000 10.513240 7.892548 8.612667 8.541559 9.169388 11.240961 10.084511 8.649017 11.691980 12.483410 11.047037 6.519661 8.993288 6.137790 5.776996 8.875595 3.791963 4.873730 4.401683 2.431618 2.781498 1.392438 2.408333 0.000000 11.143405 8.489020 9.505762 9.547307 10.238357 11.953909 10.725195 9.367195 12.534141 13.099928 11.769423 7.111457 9.931794 6.523901 6.532286 9.983473 4.298618 5.166422 5.164420 2.815434 2.416431 2.416545 1.394256 1.394278 0.000000 2.071936 2.500190 3.393684 4.349036 5.384062 2.147464 1.099281 2.097454 3.487310 2.586208 2.783832 3.718360 4.213541 4.542780 4.526882 5.376863 6.408309 5.833067 5.822573 7.861815 8.528089 8.780880 9.910329 10.128375 10.643487 0.000000 3.370483 2.079074 2.043938 2.449108 4.197221 2.895470 2.175692 1.090546 3.730146 4.188034 2.677969 2.662203 3.351386 3.976369 2.718484 3.713015 5.037631 4.977193 4.052149 6.433610 7.353608 7.094527 8.667503 8.448097 9.159238 2.416915 0.000000 3.351458 4.408203 2.540476 2.659370 3.081763 2.201432 2.933604 3.130039 1.089922 3.475093 2.738485 5.401341 2.818536 6.639774 5.532740 2.925551 7.894398 7.769690 6.859470 9.282023 10.377592 9.686860 11.665611 11.055167 11.979199 3.930857 3.472953 0.000000 2.498966 4.580967 3.364301 4.046973 3.842253 2.184356 2.775957 3.614687 1.090818 2.799366 3.478209 5.816136 3.235120 6.830328 6.335816 4.232339 8.520585 8.106888 7.702570 9.970229 10.960177 10.525508 12.300541 11.914731 12.743224 3.731686 4.290630 1.771825 0.000000 3.832996 5.554187 4.132244 4.343519 4.738943 2.162377 3.504017 4.308514 1.093692 2.669338 2.794921 6.716396 4.392044 7.886793 6.994379 4.660127 9.350891 9.111000 8.361173 10.775825 11.785702 11.280843 13.108935 12.656466 13.515194 4.280089 4.589435 1.758186 1.768668 0.000000 2.573647 4.914324 4.845662 5.720196 6.094433 2.184635 2.713352 4.228878 2.766141 1.091434 3.473126 6.280913 5.133030 7.075944 7.079177 6.348066 9.081765 8.440615 8.447222 10.561348 11.294720 11.393394 12.683412 12.771209 13.372151 2.899404 4.741718 3.803204 2.616557 3.018741 0.000000 3.894323 5.780331 5.303404 5.803951 6.569079 2.176628 3.448580 4.768607 2.722914 1.093291 2.763161 7.051159 5.827136 8.043688 7.576025 6.499890 9.773828 9.339861 8.947491 11.227437 12.014383 11.978544 13.379921 13.347246 14.003819 3.612525 4.939552 3.702223 3.136605 2.425475 1.771957 0.000000 3.336546 4.830265 5.083883 5.796560 6.775687 2.191631 2.728681 4.112844 3.473673 1.094938 2.747690 6.066083 5.782189 6.898866 6.746992 6.719126 8.731040 8.184770 8.061237 10.168817 10.807392 11.066776 12.178946 12.409251 12.926344 2.366694 4.246693 4.343248 3.811248 3.682736 1.772181 1.768082 0.000000 4.079313 4.236468 4.077522 4.276923 5.988881 2.193385 2.725546 3.174429 3.487682 2.806444 1.095576 5.106682 5.221226 6.240001 5.271828 5.441385 7.452383 7.307478 6.508922 8.800383 9.560004 9.531666 10.861937 10.836076 11.451547 2.540480 2.646514 3.752516 4.338392 3.806623 3.797289 3.183768 2.594322 0.000000 4.577007 5.371199 4.477979 4.441892 5.906182 2.166869 3.474049 4.074829 2.788802 2.694937 1.093141 6.338915 5.402443 7.569252 6.413594 5.332536 8.759292 8.674136 7.697837 10.117418 11.003406 10.706190 12.294894 12.028679 12.772238 3.716110 3.742447 3.093734 3.803139 2.617962 3.718060 2.491456 3.000275 1.764363 0.000000 4.125194 4.157198 3.043719 2.822521 4.630652 2.196295 2.873590 2.792571 2.744235 3.480579 1.092646 4.919758 4.167833 6.246563 4.795070 3.886992 7.194222 7.248067 6.054910 8.523487 9.496569 9.026633 10.761943 10.348647 11.154028 3.305197 2.284896 2.509009 3.739590 3.124138 4.339204 3.741038 3.787760 1.777683 1.762180 0.000000 0.963668 2.333954 3.291744 4.621437 4.662693 3.250130 1.947789 2.594029 3.811962 3.677940 4.462845 3.624691 3.361731 4.111378 4.763426 5.217294 6.331354 5.491830 5.994098 7.789048 8.501026 8.667703 9.879269 10.023329 10.575607 2.254969 3.566000 4.190166 3.424430 4.790149 3.303177 4.715603 3.891932 4.601664 5.349805 4.765516 0.000000 2.648363 3.026789 2.136269 3.242013 2.149821 4.057369 3.245592 2.878147 3.664785 5.124449 5.072893 3.818263 1.076692 4.589832 4.414982 3.156428 6.142747 5.695899 5.559878 7.503380 8.553725 7.970805 9.828852 9.326280 10.180739 4.168710 3.871541 3.377307 3.213190 4.691554 4.893263 5.889648 5.743842 5.633923 5.894055 4.844446 2.762767 0.000000 4.499552 2.524530 4.672457 5.712654 6.060427 6.134410 4.593656 3.941971 6.884701 6.846192 6.697327 2.141233 4.954034 1.083430 3.391097 6.398567 3.418211 2.156375 3.855632 4.669797 5.089961 5.797088 6.435696 7.008953 7.288700 4.416265 4.430831 6.844814 6.753888 7.941940 6.760365 7.913385 6.692501 6.450771 7.776352 6.627491 3.675746 4.606269 0.000000 4.971831 2.758872 2.641708 2.523897 4.116567 4.983213 4.145127 2.628976 5.441832 6.363738 4.717235 2.166897 3.654792 3.407651 1.081076 3.487188 3.409715 3.868980 2.141299 4.652368 5.789201 5.057336 6.995428 6.402088 7.263890 4.439764 2.229590 4.840793 5.887835 6.337704 6.819494 7.100540 6.464332 4.724368 5.690231 3.988108 4.922494 4.331577 4.296201 0.000000 5.847110 5.352278 3.132773 2.100085 2.153934 5.395276 5.422320 4.471426 4.663588 6.884505 5.348877 5.519493 3.140305 6.738563 4.924563 1.079214 6.948907 7.356765 5.758080 8.001732 9.338730 7.886714 10.392589 9.109445 10.296011 6.343679 4.544874 3.586667 5.029753 5.216539 7.227732 7.205883 7.560333 6.111587 5.838571 4.433090 6.290121 4.168765 7.358470 4.098357 0.000000 6.852354 4.480022 6.276428 6.977520 7.412809 8.244039 6.767167 5.773525 8.953421 9.110571 8.535526 3.386956 6.586543 2.136246 3.871866 7.581307 2.156228 1.083883 3.384550 2.726080 2.821072 3.959307 4.071501 4.929892 4.981503 6.590520 5.975866 8.715851 8.924162 10.014222 9.137954 10.145081 8.915254 8.220531 9.626602 8.257864 6.091329 6.437731 2.474686 4.952537 8.352642 0.000000 7.143543 4.587626 4.937432 4.722702 5.935019 7.391208 6.435972 4.939411 7.871255 8.713749 7.047885 3.379150 5.669367 3.856074 2.136398 5.358087 2.150412 3.384988 1.083915 2.721358 3.956832 2.816018 4.927817 4.067671 4.978767 6.564403 4.549490 7.227516 8.265196 8.768296 9.145096 9.484442 8.700122 6.901359 7.995120 6.301265 6.888773 6.238667 4.939321 2.440089 5.700642 4.288715 0.000000 8.782699 6.207860 7.887915 8.305315 9.154551 9.763540 8.402069 7.310488 10.612448 10.656599 9.721982 4.969973 8.444825 4.062367 4.932603 9.031298 2.717614 2.816539 3.949597 2.153931 1.084306 3.392493 2.146457 3.865570 3.395577 8.083312 7.179130 10.311713 10.769191 11.614605 10.864569 11.636944 10.321469 9.240850 10.771810 9.368389 8.101841 8.496441 4.602388 5.899658 9.651469 2.424861 4.413649 0.000000 8.786616 6.268941 6.637267 6.494042 7.066116 9.430148 8.357559 6.864231 9.739110 10.759523 9.276861 4.964676 6.979543 4.917653 4.063359 6.749369 2.717129 3.951642 2.814778 2.153709 3.392282 1.084215 3.865679 2.146594 3.395722 8.558418 6.711555 9.039804 9.965110 10.690112 11.048785 11.579887 10.809538 9.207156 10.241557 8.517705 8.403473 7.404698 5.895494 4.560443 6.973911 4.414530 2.419069 4.291919 0.000000 11.182769 8.572904 10.050481 10.308331 11.101356 12.118436 10.793864 9.616585 12.906033 13.072007 11.988537 7.271292 10.553444 6.418264 7.008218 10.923367 4.656868 5.077856 5.788514 3.409815 2.147271 3.866092 1.084408 3.393265 2.152780 10.511997 9.427003 12.515240 13.083264 13.902120 13.304641 14.031565 12.744409 11.514336 13.016247 11.543438 10.509854 10.659888 6.971420 7.883911 11.401270 4.593003 5.899250 2.465566 4.950078 0.000000 11.188243 8.617578 9.100714 8.908747 9.456721 11.846678 10.756934 9.278818 12.195209 13.151732 11.620865 7.267671 9.425663 6.995489 6.421303 9.125577 4.656542 5.790425 5.076285 3.409590 3.865837 2.147060 3.393247 1.084382 2.152799 10.877908 9.068532 11.486593 12.430248 13.135392 13.454148 13.978656 13.137173 11.476152 12.570164 10.853877 10.748244 9.818701 7.892170 6.930907 9.241732 5.900475 4.589226 4.949942 2.465636 4.292749 0.000000 12.225476 9.572962 10.564945 10.570339 11.242003 13.028277 11.807344 10.445224 13.601999 14.177149 12.818577 8.195490 10.976119 7.591931 7.600142 10.975882 5.382651 6.225815 6.224072 3.899467 3.399564 3.399633 2.154724 2.154745 1.084034 11.718842 10.221708 13.031045 13.815484 14.577678 14.454889 15.076701 13.994261 12.491560 13.811440 12.188952 11.652212 11.229594 8.331297 8.305034 11.242703 5.977924 5.975645 4.290737 4.290879 2.483862 2.483904 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5599290 0.0909078 0.0847248 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= 688 RedAO= T EigKep= 1.84D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.74D-07 NBFU= 684 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01258431948 -1091.01258431946 0.000000000022 -1091.01258432 2 1.086337517913e+03 -6.791799715947e+03 2.487689519290e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14963 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.79% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.35D-14 1.00D-09 XBig12= 3.47D+02 1.20D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.35D-14 1.00D-09 XBig12= 6.81D+01 1.81D+00. 144 vectors produced by pass 2 Test12= 5.35D-14 1.00D-09 XBig12= 6.74D-01 8.35D-02. 144 vectors produced by pass 3 Test12= 5.35D-14 1.00D-09 XBig12= 2.55D-03 4.67D-03. 144 vectors produced by pass 4 Test12= 5.35D-14 1.00D-09 XBig12= 6.15D-06 1.82D-04. 126 vectors produced by pass 5 Test12= 5.35D-14 1.00D-09 XBig12= 8.35D-09 7.45D-06. 44 vectors produced by pass 6 Test12= 5.35D-14 1.00D-09 XBig12= 1.12D-11 2.82D-07. 3 vectors produced by pass 7 Test12= 5.35D-14 1.00D-09 XBig12= 1.51D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 893 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.778 4.738 245.936 5.610 13.632 193.861 455.303 2.663 407.279 14.239 38.682 330.220 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT77978.300S Wed Jul 7 18:38:00 2021 3.36423739e-01 -1.01102334e+00 4.57356742e-01 3.63778266e+02 4.73825112e+00 2.45936046e+02 5.60987243e+00 1.36319284e+01 1.93861437e+02 -3.5428 -1.8122 -0.0006 0.0007 0.0011 1.2862 15.2617 31.4190 47.4712 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 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AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/gas/CONF39/opt- #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 bitertanol_RR CONF39 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 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 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 4.5500000 4.5500000 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 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 713 A 688 A 688 1084 713 90 90 2126.8140500945 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539556695 0.000000 2.707627 0.000000 2.984957 2.362803 0.000000 4.228529 3.462650 1.362075 0.000000 4.318040 4.223796 2.190929 2.263271 0.000000 2.422764 3.788945 3.160095 3.756507 4.690608 0.000000 1.425168 2.341328 2.519188 3.538229 4.370705 1.550561 0.000000 2.428732 1.418227 1.455858 2.445537 3.614520 2.638102 1.541200 0.000000 2.875133 4.509077 3.126894 3.549783 3.916588 1.541071 2.574240 3.305911 0.000000 2.914919 4.793483 4.604062 5.295630 6.049639 1.543073 2.480348 3.909183 2.505172 0.000000 3.772021 4.290955 3.568208 3.685610 5.239880 1.539902 2.528299 3.012287 2.520775 2.512461 0.000000 4.070434 1.382003 3.026067 3.792777 4.650267 5.009973 3.654190 2.430209 5.680916 6.094193 5.250924 0.000000 3.094017 3.042795 1.353334 2.218557 1.319898 3.852177 3.233606 2.546510 3.391304 5.148283 4.595720 3.694169 0.000000 4.793435 2.344154 4.284481 5.133132 5.691327 6.114653 4.640785 3.664723 6.830381 7.020821 6.476190 1.395777 4.709897 0.000000 5.021531 2.459799 3.134525 3.378406 4.592774 5.464709 4.366781 2.896592 6.025381 6.731558 5.377567 1.393895 3.963629 2.417295 0.000000 4.805423 4.343495 2.091819 1.321630 1.362744 4.573205 4.437792 3.487102 3.939974 6.065084 4.709577 4.631312 2.099606 5.852729 4.231615 0.000000 6.858599 4.191223 5.403526 5.716383 6.516861 7.720378 6.440367 5.117485 8.340849 8.844860 7.705023 2.812843 5.932323 2.432244 2.442547 6.350157 0.000000 6.161625 3.629594 5.308852 5.941593 6.527863 7.372068 5.946309 4.835354 8.061436 8.336916 7.586334 2.409806 5.723436 1.387087 2.788255 6.595090 1.404104 0.000000 6.342326 3.704338 4.442630 4.527640 5.606726 6.850321 5.739219 4.288473 7.401389 8.100406 6.683428 2.403881 5.134497 2.772333 1.394703 5.224878 1.398600 2.397525 0.000000 8.335414 5.673983 6.791572 6.976903 7.733613 9.174265 7.917101 6.576616 9.777368 10.308928 9.083051 4.296025 7.273854 3.792630 3.801941 7.524985 1.483184 2.514983 2.511564 0.000000 9.130646 6.489648 7.904554 8.187318 8.985296 10.048229 8.731472 7.507832 10.783294 11.061233 9.961326 5.159956 8.417608 4.399210 4.881439 8.813915 2.510806 3.048938 3.692256 1.402774 0.000000 9.135097 6.522965 7.230381 7.206417 7.860587 9.863778 8.705421 7.264906 10.308327 11.113197 9.711727 5.157244 7.631205 4.869195 4.404230 7.580658 2.510689 3.694956 3.046652 1.402790 2.407644 0.000000 10.509267 7.865086 9.186254 9.384541 10.150169 11.403631 10.107269 8.854410 12.113192 12.437562 11.267934 6.521900 9.669527 5.771656 6.149113 9.950066 3.792162 4.403635 4.871548 2.431768 1.392488 2.781723 0.000000 10.513240 7.892548 8.612667 8.541559 9.169388 11.240961 10.084511 8.649017 11.691980 12.483410 11.047037 6.519661 8.993288 6.137790 5.776996 8.875595 3.791963 4.873730 4.401683 2.431618 2.781498 1.392438 2.408333 0.000000 11.143405 8.489020 9.505762 9.547307 10.238357 11.953909 10.725195 9.367195 12.534141 13.099928 11.769423 7.111457 9.931794 6.523901 6.532286 9.983473 4.298618 5.166422 5.164420 2.815434 2.416431 2.416545 1.394256 1.394278 0.000000 2.071936 2.500190 3.393684 4.349036 5.384062 2.147464 1.099281 2.097454 3.487310 2.586208 2.783832 3.718360 4.213541 4.542780 4.526882 5.376863 6.408309 5.833067 5.822573 7.861815 8.528089 8.780880 9.910329 10.128375 10.643487 0.000000 3.370483 2.079074 2.043938 2.449108 4.197221 2.895470 2.175692 1.090546 3.730146 4.188034 2.677969 2.662203 3.351386 3.976369 2.718484 3.713015 5.037631 4.977193 4.052149 6.433610 7.353608 7.094527 8.667503 8.448097 9.159238 2.416915 0.000000 3.351458 4.408203 2.540476 2.659370 3.081763 2.201432 2.933604 3.130039 1.089922 3.475093 2.738485 5.401341 2.818536 6.639774 5.532740 2.925551 7.894398 7.769690 6.859470 9.282023 10.377592 9.686860 11.665611 11.055167 11.979199 3.930857 3.472953 0.000000 2.498966 4.580967 3.364301 4.046973 3.842253 2.184356 2.775957 3.614687 1.090818 2.799366 3.478209 5.816136 3.235120 6.830328 6.335816 4.232339 8.520585 8.106888 7.702570 9.970229 10.960177 10.525508 12.300541 11.914731 12.743224 3.731686 4.290630 1.771825 0.000000 3.832996 5.554187 4.132244 4.343519 4.738943 2.162377 3.504017 4.308514 1.093692 2.669338 2.794921 6.716396 4.392044 7.886793 6.994379 4.660127 9.350891 9.111000 8.361173 10.775825 11.785702 11.280843 13.108935 12.656466 13.515194 4.280089 4.589435 1.758186 1.768668 0.000000 2.573647 4.914324 4.845662 5.720196 6.094433 2.184635 2.713352 4.228878 2.766141 1.091434 3.473126 6.280913 5.133030 7.075944 7.079177 6.348066 9.081765 8.440615 8.447222 10.561348 11.294720 11.393394 12.683412 12.771209 13.372151 2.899404 4.741718 3.803204 2.616557 3.018741 0.000000 3.894323 5.780331 5.303404 5.803951 6.569079 2.176628 3.448580 4.768607 2.722914 1.093291 2.763161 7.051159 5.827136 8.043688 7.576025 6.499890 9.773828 9.339861 8.947491 11.227437 12.014383 11.978544 13.379921 13.347246 14.003819 3.612525 4.939552 3.702223 3.136605 2.425475 1.771957 0.000000 3.336546 4.830265 5.083883 5.796560 6.775687 2.191631 2.728681 4.112844 3.473673 1.094938 2.747690 6.066083 5.782189 6.898866 6.746992 6.719126 8.731040 8.184770 8.061237 10.168817 10.807392 11.066776 12.178946 12.409251 12.926344 2.366694 4.246693 4.343248 3.811248 3.682736 1.772181 1.768082 0.000000 4.079313 4.236468 4.077522 4.276923 5.988881 2.193385 2.725546 3.174429 3.487682 2.806444 1.095576 5.106682 5.221226 6.240001 5.271828 5.441385 7.452383 7.307478 6.508922 8.800383 9.560004 9.531666 10.861937 10.836076 11.451547 2.540480 2.646514 3.752516 4.338392 3.806623 3.797289 3.183768 2.594322 0.000000 4.577007 5.371199 4.477979 4.441892 5.906182 2.166869 3.474049 4.074829 2.788802 2.694937 1.093141 6.338915 5.402443 7.569252 6.413594 5.332536 8.759292 8.674136 7.697837 10.117418 11.003406 10.706190 12.294894 12.028679 12.772238 3.716110 3.742447 3.093734 3.803139 2.617962 3.718060 2.491456 3.000275 1.764363 0.000000 4.125194 4.157198 3.043719 2.822521 4.630652 2.196295 2.873590 2.792571 2.744235 3.480579 1.092646 4.919758 4.167833 6.246563 4.795070 3.886992 7.194222 7.248067 6.054910 8.523487 9.496569 9.026633 10.761943 10.348647 11.154028 3.305197 2.284896 2.509009 3.739590 3.124138 4.339204 3.741038 3.787760 1.777683 1.762180 0.000000 0.963668 2.333954 3.291744 4.621437 4.662693 3.250130 1.947789 2.594029 3.811962 3.677940 4.462845 3.624691 3.361731 4.111378 4.763426 5.217294 6.331354 5.491830 5.994098 7.789048 8.501026 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5.935019 7.391208 6.435972 4.939411 7.871255 8.713749 7.047885 3.379150 5.669367 3.856074 2.136398 5.358087 2.150412 3.384988 1.083915 2.721358 3.956832 2.816018 4.927817 4.067671 4.978767 6.564403 4.549490 7.227516 8.265196 8.768296 9.145096 9.484442 8.700122 6.901359 7.995120 6.301265 6.888773 6.238667 4.939321 2.440089 5.700642 4.288715 0.000000 8.782699 6.207860 7.887915 8.305315 9.154551 9.763540 8.402069 7.310488 10.612448 10.656599 9.721982 4.969973 8.444825 4.062367 4.932603 9.031298 2.717614 2.816539 3.949597 2.153931 1.084306 3.392493 2.146457 3.865570 3.395577 8.083312 7.179130 10.311713 10.769191 11.614605 10.864569 11.636944 10.321469 9.240850 10.771810 9.368389 8.101841 8.496441 4.602388 5.899658 9.651469 2.424861 4.413649 0.000000 8.786616 6.268941 6.637267 6.494042 7.066116 9.430148 8.357559 6.864231 9.739110 10.759523 9.276861 4.964676 6.979543 4.917653 4.063359 6.749369 2.717129 3.951642 2.814778 2.153709 3.392282 1.084215 3.865679 2.146594 3.395722 8.558418 6.711555 9.039804 9.965110 10.690112 11.048785 11.579887 10.809538 9.207156 10.241557 8.517705 8.403473 7.404698 5.895494 4.560443 6.973911 4.414530 2.419069 4.291919 0.000000 11.182769 8.572904 10.050481 10.308331 11.101356 12.118436 10.793864 9.616585 12.906033 13.072007 11.988537 7.271292 10.553444 6.418264 7.008218 10.923367 4.656868 5.077856 5.788514 3.409815 2.147271 3.866092 1.084408 3.393265 2.152780 10.511997 9.427003 12.515240 13.083264 13.902120 13.304641 14.031565 12.744409 11.514336 13.016247 11.543438 10.509854 10.659888 6.971420 7.883911 11.401270 4.593003 5.899250 2.465566 4.950078 0.000000 11.188243 8.617578 9.100714 8.908747 9.456721 11.846678 10.756934 9.278818 12.195209 13.151732 11.620865 7.267671 9.425663 6.995489 6.421303 9.125577 4.656542 5.790425 5.076285 3.409590 3.865837 2.147060 3.393247 1.084382 2.152799 10.877908 9.068532 11.486593 12.430248 13.135392 13.454148 13.978656 13.137173 11.476152 12.570164 10.853877 10.748244 9.818701 7.892170 6.930907 9.241732 5.900475 4.589226 4.949942 2.465636 4.292749 0.000000 12.225476 9.572962 10.564945 10.570339 11.242003 13.028277 11.807344 10.445224 13.601999 14.177149 12.818577 8.195490 10.976119 7.591931 7.600142 10.975882 5.382651 6.225815 6.224072 3.899467 3.399564 3.399633 2.154724 2.154745 1.084034 11.718842 10.221708 13.031045 13.815484 14.577678 14.454889 15.076701 13.994261 12.491560 13.811440 12.188952 11.652212 11.229594 8.331297 8.305034 11.242703 5.977924 5.975645 4.290737 4.290879 2.483862 2.483904 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5599290 0.0909078 0.0847248 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= 688 RedAO= T EigKep= 1.84D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.74D-07 NBFU= 684 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01258431950 -1091.01258432 1 1.086337517792e+03 -6.791799712967e+03 2.487689516431e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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. PT473.200S Wed Jul 7 18:38:30 2021 GINC-CIBELES09 PAULAPLA 07-Jul-2021 0 Wavefunction bitertanol_RR CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0125843 RMSD=2.193e-09 Dipole=0.3428549,-1.0297661,0.4081131 Quadrupole=3.2823573,-0.2045584,-3.0777989,4.5305098,-4.1483706,6.2407728 PG=C01 [X(C20H23N3O2)] 0 -3.6444883692 -1.2458099621 -1.3622324942 0 -1.0801276572 -1.0346209268 -0.5192027903 0 -2.177812247 1.0082389587 -0.0668209589 0 -2.0737214614 1.9647671386 0.8972685119 0 -2.4791830595 2.9050214862 -1.1211269312 0 -4.6205844851 -0.7951296244 0.8089215589 0 -3.3481573918 -1.2204203177 0.0315562688 0 -2.0663219846 -0.4014345381 0.2794617028 0 -5.2459721136 0.5033359215 0.2632306788 0 -5.6410048694 -1.9409159531 0.6446316417 0 -4.2867453206 -0.6258279817 2.3026376046 0 0.2606447004 -0.7658339382 -0.3191643276 0 -2.4204326757 1.5940260804 -1.2624389317 0 1.1370572714 -1.4897423729 -1.1291335294 0 0.7587987525 0.1459941102 0.6100053166 0 -2.2652027066 3.0793643495 0.2133727741 0 3.0388962061 -0.4003009956 -0.0746486754 0 2.506465647 -1.307200773 -1.0050028238 0 2.1387463276 0.3143037158 0.7223163358 0 4.5034824309 -0.2046743966 0.054006592 0 5.3829454851 -1.2964616249 0.0058237521 0 5.0462959979 1.0773155293 0.2262736898 0 6.7581050936 -1.113008933 0.1254193786 0 6.4211097777 1.2611598511 0.3486313127 0 7.2836018917 0.1668254925 0.2981198196 0 -3.0857408695 -2.2321502317 0.3720836767 0 -1.7971388245 -0.4288130731 1.3359091968 0 -4.6327414618 1.380146041 0.4707922471 0 -5.4081662665 0.4373719699 -0.8134425141 0 -6.2150793667 0.6640651998 0.7440200389 0 -5.8751585943 -2.1051541522 -0.4086617932 0 -6.5681416639 -1.6973971058 1.1703692838 0 -5.2559591495 -2.8773969281 1.0613237364 0 -3.7852870178 -1.5125018303 2.7059178115 0 -5.209853088 -0.4847014954 2.8708914533 0 -3.6539286823 0.2463301128 2.4836298399 0 -2.9129617413 -1.6862107797 -1.8089674823 0 -2.5558651018 1.0295858308 -2.1692640854 0 0.7285877948 -2.1844776228 -1.853230182 0 0.103012455 0.733421847 1.2373786618 0 -2.2450141805 4.0475417222 0.6897413792 0 3.1739620837 -1.8600315029 -1.6558709594 0 2.5168918477 1.0102995208 1.4622273883 0 4.9833660236 -2.2986428229 -0.1022854829 0 4.3868820037 1.9378478571 0.2396530376 0 7.4193381214 -1.9718951429 0.093398841 0 6.8199648174 2.2618077138 0.4731448619 0 8.3540428169 0.3099389135 0.3919477264 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/gas/CONF39/opt- #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 bitertanol_RR CONF39 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 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 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 4.5500000 4.5500000 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 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 713 A 688 A 688 1084 713 90 90 2126.8140500945 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539556695 0.000000 2.707627 0.000000 2.984957 2.362803 0.000000 4.228529 3.462650 1.362075 0.000000 4.318040 4.223796 2.190929 2.263271 0.000000 2.422764 3.788945 3.160095 3.756507 4.690608 0.000000 1.425168 2.341328 2.519188 3.538229 4.370705 1.550561 0.000000 2.428732 1.418227 1.455858 2.445537 3.614520 2.638102 1.541200 0.000000 2.875133 4.509077 3.126894 3.549783 3.916588 1.541071 2.574240 3.305911 0.000000 2.914919 4.793483 4.604062 5.295630 6.049639 1.543073 2.480348 3.909183 2.505172 0.000000 3.772021 4.290955 3.568208 3.685610 5.239880 1.539902 2.528299 3.012287 2.520775 2.512461 0.000000 4.070434 1.382003 3.026067 3.792777 4.650267 5.009973 3.654190 2.430209 5.680916 6.094193 5.250924 0.000000 3.094017 3.042795 1.353334 2.218557 1.319898 3.852177 3.233606 2.546510 3.391304 5.148283 4.595720 3.694169 0.000000 4.793435 2.344154 4.284481 5.133132 5.691327 6.114653 4.640785 3.664723 6.830381 7.020821 6.476190 1.395777 4.709897 0.000000 5.021531 2.459799 3.134525 3.378406 4.592774 5.464709 4.366781 2.896592 6.025381 6.731558 5.377567 1.393895 3.963629 2.417295 0.000000 4.805423 4.343495 2.091819 1.321630 1.362744 4.573205 4.437792 3.487102 3.939974 6.065084 4.709577 4.631312 2.099606 5.852729 4.231615 0.000000 6.858599 4.191223 5.403526 5.716383 6.516861 7.720378 6.440367 5.117485 8.340849 8.844860 7.705023 2.812843 5.932323 2.432244 2.442547 6.350157 0.000000 6.161625 3.629594 5.308852 5.941593 6.527863 7.372068 5.946309 4.835354 8.061436 8.336916 7.586334 2.409806 5.723436 1.387087 2.788255 6.595090 1.404104 0.000000 6.342326 3.704338 4.442630 4.527640 5.606726 6.850321 5.739219 4.288473 7.401389 8.100406 6.683428 2.403881 5.134497 2.772333 1.394703 5.224878 1.398600 2.397525 0.000000 8.335414 5.673983 6.791572 6.976903 7.733613 9.174265 7.917101 6.576616 9.777368 10.308928 9.083051 4.296025 7.273854 3.792630 3.801941 7.524985 1.483184 2.514983 2.511564 0.000000 9.130646 6.489648 7.904554 8.187318 8.985296 10.048229 8.731472 7.507832 10.783294 11.061233 9.961326 5.159956 8.417608 4.399210 4.881439 8.813915 2.510806 3.048938 3.692256 1.402774 0.000000 9.135097 6.522965 7.230381 7.206417 7.860587 9.863778 8.705421 7.264906 10.308327 11.113197 9.711727 5.157244 7.631205 4.869195 4.404230 7.580658 2.510689 3.694956 3.046652 1.402790 2.407644 0.000000 10.509267 7.865086 9.186254 9.384541 10.150169 11.403631 10.107269 8.854410 12.113192 12.437562 11.267934 6.521900 9.669527 5.771656 6.149113 9.950066 3.792162 4.403635 4.871548 2.431768 1.392488 2.781723 0.000000 10.513240 7.892548 8.612667 8.541559 9.169388 11.240961 10.084511 8.649017 11.691980 12.483410 11.047037 6.519661 8.993288 6.137790 5.776996 8.875595 3.791963 4.873730 4.401683 2.431618 2.781498 1.392438 2.408333 0.000000 11.143405 8.489020 9.505762 9.547307 10.238357 11.953909 10.725195 9.367195 12.534141 13.099928 11.769423 7.111457 9.931794 6.523901 6.532286 9.983473 4.298618 5.166422 5.164420 2.815434 2.416431 2.416545 1.394256 1.394278 0.000000 2.071936 2.500190 3.393684 4.349036 5.384062 2.147464 1.099281 2.097454 3.487310 2.586208 2.783832 3.718360 4.213541 4.542780 4.526882 5.376863 6.408309 5.833067 5.822573 7.861815 8.528089 8.780880 9.910329 10.128375 10.643487 0.000000 3.370483 2.079074 2.043938 2.449108 4.197221 2.895470 2.175692 1.090546 3.730146 4.188034 2.677969 2.662203 3.351386 3.976369 2.718484 3.713015 5.037631 4.977193 4.052149 6.433610 7.353608 7.094527 8.667503 8.448097 9.159238 2.416915 0.000000 3.351458 4.408203 2.540476 2.659370 3.081763 2.201432 2.933604 3.130039 1.089922 3.475093 2.738485 5.401341 2.818536 6.639774 5.532740 2.925551 7.894398 7.769690 6.859470 9.282023 10.377592 9.686860 11.665611 11.055167 11.979199 3.930857 3.472953 0.000000 2.498966 4.580967 3.364301 4.046973 3.842253 2.184356 2.775957 3.614687 1.090818 2.799366 3.478209 5.816136 3.235120 6.830328 6.335816 4.232339 8.520585 8.106888 7.702570 9.970229 10.960177 10.525508 12.300541 11.914731 12.743224 3.731686 4.290630 1.771825 0.000000 3.832996 5.554187 4.132244 4.343519 4.738943 2.162377 3.504017 4.308514 1.093692 2.669338 2.794921 6.716396 4.392044 7.886793 6.994379 4.660127 9.350891 9.111000 8.361173 10.775825 11.785702 11.280843 13.108935 12.656466 13.515194 4.280089 4.589435 1.758186 1.768668 0.000000 2.573647 4.914324 4.845662 5.720196 6.094433 2.184635 2.713352 4.228878 2.766141 1.091434 3.473126 6.280913 5.133030 7.075944 7.079177 6.348066 9.081765 8.440615 8.447222 10.561348 11.294720 11.393394 12.683412 12.771209 13.372151 2.899404 4.741718 3.803204 2.616557 3.018741 0.000000 3.894323 5.780331 5.303404 5.803951 6.569079 2.176628 3.448580 4.768607 2.722914 1.093291 2.763161 7.051159 5.827136 8.043688 7.576025 6.499890 9.773828 9.339861 8.947491 11.227437 12.014383 11.978544 13.379921 13.347246 14.003819 3.612525 4.939552 3.702223 3.136605 2.425475 1.771957 0.000000 3.336546 4.830265 5.083883 5.796560 6.775687 2.191631 2.728681 4.112844 3.473673 1.094938 2.747690 6.066083 5.782189 6.898866 6.746992 6.719126 8.731040 8.184770 8.061237 10.168817 10.807392 11.066776 12.178946 12.409251 12.926344 2.366694 4.246693 4.343248 3.811248 3.682736 1.772181 1.768082 0.000000 4.079313 4.236468 4.077522 4.276923 5.988881 2.193385 2.725546 3.174429 3.487682 2.806444 1.095576 5.106682 5.221226 6.240001 5.271828 5.441385 7.452383 7.307478 6.508922 8.800383 9.560004 9.531666 10.861937 10.836076 11.451547 2.540480 2.646514 3.752516 4.338392 3.806623 3.797289 3.183768 2.594322 0.000000 4.577007 5.371199 4.477979 4.441892 5.906182 2.166869 3.474049 4.074829 2.788802 2.694937 1.093141 6.338915 5.402443 7.569252 6.413594 5.332536 8.759292 8.674136 7.697837 10.117418 11.003406 10.706190 12.294894 12.028679 12.772238 3.716110 3.742447 3.093734 3.803139 2.617962 3.718060 2.491456 3.000275 1.764363 0.000000 4.125194 4.157198 3.043719 2.822521 4.630652 2.196295 2.873590 2.792571 2.744235 3.480579 1.092646 4.919758 4.167833 6.246563 4.795070 3.886992 7.194222 7.248067 6.054910 8.523487 9.496569 9.026633 10.761943 10.348647 11.154028 3.305197 2.284896 2.509009 3.739590 3.124138 4.339204 3.741038 3.787760 1.777683 1.762180 0.000000 0.963668 2.333954 3.291744 4.621437 4.662693 3.250130 1.947789 2.594029 3.811962 3.677940 4.462845 3.624691 3.361731 4.111378 4.763426 5.217294 6.331354 5.491830 5.994098 7.789048 8.501026 8.667703 9.879269 10.023329 10.575607 2.254969 3.566000 4.190166 3.424430 4.790149 3.303177 4.715603 3.891932 4.601664 5.349805 4.765516 0.000000 2.648363 3.026789 2.136269 3.242013 2.149821 4.057369 3.245592 2.878147 3.664785 5.124449 5.072893 3.818263 1.076692 4.589832 4.414982 3.156428 6.142747 5.695899 5.559878 7.503380 8.553725 7.970805 9.828852 9.326280 10.180739 4.168710 3.871541 3.377307 3.213190 4.691554 4.893263 5.889648 5.743842 5.633923 5.894055 4.844446 2.762767 0.000000 4.499552 2.524530 4.672457 5.712654 6.060427 6.134410 4.593656 3.941971 6.884701 6.846192 6.697327 2.141233 4.954034 1.083430 3.391097 6.398567 3.418211 2.156375 3.855632 4.669797 5.089961 5.797088 6.435696 7.008953 7.288700 4.416265 4.430831 6.844814 6.753888 7.941940 6.760365 7.913385 6.692501 6.450771 7.776352 6.627491 3.675746 4.606269 0.000000 4.971831 2.758872 2.641708 2.523897 4.116567 4.983213 4.145127 2.628976 5.441832 6.363738 4.717235 2.166897 3.654792 3.407651 1.081076 3.487188 3.409715 3.868980 2.141299 4.652368 5.789201 5.057336 6.995428 6.402088 7.263890 4.439764 2.229590 4.840793 5.887835 6.337704 6.819494 7.100540 6.464332 4.724368 5.690231 3.988108 4.922494 4.331577 4.296201 0.000000 5.847110 5.352278 3.132773 2.100085 2.153934 5.395276 5.422320 4.471426 4.663588 6.884505 5.348877 5.519493 3.140305 6.738563 4.924563 1.079214 6.948907 7.356765 5.758080 8.001732 9.338730 7.886714 10.392589 9.109445 10.296011 6.343679 4.544874 3.586667 5.029753 5.216539 7.227732 7.205883 7.560333 6.111587 5.838571 4.433090 6.290121 4.168765 7.358470 4.098357 0.000000 6.852354 4.480022 6.276428 6.977520 7.412809 8.244039 6.767167 5.773525 8.953421 9.110571 8.535526 3.386956 6.586543 2.136246 3.871866 7.581307 2.156228 1.083883 3.384550 2.726080 2.821072 3.959307 4.071501 4.929892 4.981503 6.590520 5.975866 8.715851 8.924162 10.014222 9.137954 10.145081 8.915254 8.220531 9.626602 8.257864 6.091329 6.437731 2.474686 4.952537 8.352642 0.000000 7.143543 4.587626 4.937432 4.722702 5.935019 7.391208 6.435972 4.939411 7.871255 8.713749 7.047885 3.379150 5.669367 3.856074 2.136398 5.358087 2.150412 3.384988 1.083915 2.721358 3.956832 2.816018 4.927817 4.067671 4.978767 6.564403 4.549490 7.227516 8.265196 8.768296 9.145096 9.484442 8.700122 6.901359 7.995120 6.301265 6.888773 6.238667 4.939321 2.440089 5.700642 4.288715 0.000000 8.782699 6.207860 7.887915 8.305315 9.154551 9.763540 8.402069 7.310488 10.612448 10.656599 9.721982 4.969973 8.444825 4.062367 4.932603 9.031298 2.717614 2.816539 3.949597 2.153931 1.084306 3.392493 2.146457 3.865570 3.395577 8.083312 7.179130 10.311713 10.769191 11.614605 10.864569 11.636944 10.321469 9.240850 10.771810 9.368389 8.101841 8.496441 4.602388 5.899658 9.651469 2.424861 4.413649 0.000000 8.786616 6.268941 6.637267 6.494042 7.066116 9.430148 8.357559 6.864231 9.739110 10.759523 9.276861 4.964676 6.979543 4.917653 4.063359 6.749369 2.717129 3.951642 2.814778 2.153709 3.392282 1.084215 3.865679 2.146594 3.395722 8.558418 6.711555 9.039804 9.965110 10.690112 11.048785 11.579887 10.809538 9.207156 10.241557 8.517705 8.403473 7.404698 5.895494 4.560443 6.973911 4.414530 2.419069 4.291919 0.000000 11.182769 8.572904 10.050481 10.308331 11.101356 12.118436 10.793864 9.616585 12.906033 13.072007 11.988537 7.271292 10.553444 6.418264 7.008218 10.923367 4.656868 5.077856 5.788514 3.409815 2.147271 3.866092 1.084408 3.393265 2.152780 10.511997 9.427003 12.515240 13.083264 13.902120 13.304641 14.031565 12.744409 11.514336 13.016247 11.543438 10.509854 10.659888 6.971420 7.883911 11.401270 4.593003 5.899250 2.465566 4.950078 0.000000 11.188243 8.617578 9.100714 8.908747 9.456721 11.846678 10.756934 9.278818 12.195209 13.151732 11.620865 7.267671 9.425663 6.995489 6.421303 9.125577 4.656542 5.790425 5.076285 3.409590 3.865837 2.147060 3.393247 1.084382 2.152799 10.877908 9.068532 11.486593 12.430248 13.135392 13.454148 13.978656 13.137173 11.476152 12.570164 10.853877 10.748244 9.818701 7.892170 6.930907 9.241732 5.900475 4.589226 4.949942 2.465636 4.292749 0.000000 12.225476 9.572962 10.564945 10.570339 11.242003 13.028277 11.807344 10.445224 13.601999 14.177149 12.818577 8.195490 10.976119 7.591931 7.600142 10.975882 5.382651 6.225815 6.224072 3.899467 3.399564 3.399633 2.154724 2.154745 1.084034 11.718842 10.221708 13.031045 13.815484 14.577678 14.454889 15.076701 13.994261 12.491560 13.811440 12.188952 11.652212 11.229594 8.331297 8.305034 11.242703 5.977924 5.975645 4.290737 4.290879 2.483862 2.483904 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5599290 0.0909078 0.0847248 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= 688 RedAO= T EigKep= 1.84D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.74D-07 NBFU= 684 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01258431950 -1091.01258432 1 1.086337517792e+03 -6.791799712967e+03 2.487689516431e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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 4.7181 262.78 0.2044 0.000 88 91 -0.20815 90 91 -0.43228 90 92 0.49722 -1090.83919759 2 Singlet-A 4.7534 260.83 0.4020 0.000 88 91 -0.15695 90 91 0.54426 90 92 0.40036 3 Singlet-A 4.8752 254.32 0.0029 0.000 89 91 0.36178 90 93 0.57873 4 Singlet-A 5.1430 241.08 0.0007 0.000 90 93 -0.11226 90 94 0.68562 5 Singlet-A 5.4238 228.59 0.0017 0.000 89 91 0.11476 90 95 0.65456 90 96 -0.16672 6 Singlet-A 5.5395 223.82 0.0324 0.000 87 93 0.25598 89 91 0.50959 90 93 -0.33185 90 95 -0.15607 7 Singlet-A 5.6581 219.13 0.0039 0.000 88 91 -0.14203 90 95 0.13980 90 96 0.65047 90 97 -0.11451 8 Singlet-A 5.6933 217.77 0.0071 0.000 87 91 0.48924 90 98 -0.46212 9 Singlet-A 5.7116 217.08 0.0341 0.000 87 92 0.32217 88 91 0.50581 89 92 -0.14826 90 92 0.21041 90 96 0.14924 10 Singlet-A 5.7372 216.11 0.0052 0.000 89 92 0.67525 90 98 -0.10711 PT32066.400S Wed Jul 7 19:11:55 2021 GINC-CIBELES09 PAULAPLA 07-Jul-2021 0 Electronic spectrum bitertanol_RRCONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0125843 RMSD=2.150e-09 PG=C01 [X(C20H23N3O2)] 0 -3.6444883692 -1.2458099621 -1.3622324942 0 -1.0801276572 -1.0346209268 -0.5192027903 0 -2.177812247 1.0082389587 -0.0668209589 0 -2.0737214614 1.9647671386 0.8972685119 0 -2.4791830595 2.9050214862 -1.1211269312 0 -4.6205844851 -0.7951296244 0.8089215589 0 -3.3481573918 -1.2204203177 0.0315562688 0 -2.0663219846 -0.4014345381 0.2794617028 0 -5.2459721136 0.5033359215 0.2632306788 0 -5.6410048694 -1.9409159531 0.6446316417 0 -4.2867453206 -0.6258279817 2.3026376046 0 0.2606447004 -0.7658339382 -0.3191643276 0 -2.4204326757 1.5940260804 -1.2624389317 0 1.1370572714 -1.4897423729 -1.1291335294 0 0.7587987525 0.1459941102 0.6100053166 0 -2.2652027066 3.0793643495 0.2133727741 0 3.0388962061 -0.4003009956 -0.0746486754 0 2.506465647 -1.307200773 -1.0050028238 0 2.1387463276 0.3143037158 0.7223163358 0 4.5034824309 -0.2046743966 0.054006592 0 5.3829454851 -1.2964616249 0.0058237521 0 5.0462959979 1.0773155293 0.2262736898 0 6.7581050936 -1.113008933 0.1254193786 0 6.4211097777 1.2611598511 0.3486313127 0 7.2836018917 0.1668254925 0.2981198196 0 -3.0857408695 -2.2321502317 0.3720836767 0 -1.7971388245 -0.4288130731 1.3359091968 0 -4.6327414618 1.380146041 0.4707922471 0 -5.4081662665 0.4373719699 -0.8134425141 0 -6.2150793667 0.6640651998 0.7440200389 0 -5.8751585943 -2.1051541522 -0.4086617932 0 -6.5681416639 -1.6973971058 1.1703692838 0 -5.2559591495 -2.8773969281 1.0613237364 0 -3.7852870178 -1.5125018303 2.7059178115 0 -5.209853088 -0.4847014954 2.8708914533 0 -3.6539286823 0.2463301128 2.4836298399 0 -2.9129617413 -1.6862107797 -1.8089674823 0 -2.5558651018 1.0295858308 -2.1692640854 0 0.7285877948 -2.1844776228 -1.853230182 0 0.103012455 0.733421847 1.2373786618 0 -2.2450141805 4.0475417222 0.6897413792 0 3.1739620837 -1.8600315029 -1.6558709594 0 2.5168918477 1.0102995208 1.4622273883 0 4.9833660236 -2.2986428229 -0.1022854829 0 4.3868820037 1.9378478571 0.2396530376 0 7.4193381214 -1.9718951429 0.093398841 0 6.8199648174 2.2618077138 0.4731448619 0 8.3540428169 0.3099389135 0.3919477264 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/gas/CONF39/opt- #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 bitertanol_RR CONF39 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 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 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 4.5500000 4.5500000 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 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 1332 A 1182 A 1182 1703 1332 90 90 2126.8140500945 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539556695 0.000000 2.707627 0.000000 2.984957 2.362803 0.000000 4.228529 3.462650 1.362075 0.000000 4.318040 4.223796 2.190929 2.263271 0.000000 2.422764 3.788945 3.160095 3.756507 4.690608 0.000000 1.425168 2.341328 2.519188 3.538229 4.370705 1.550561 0.000000 2.428732 1.418227 1.455858 2.445537 3.614520 2.638102 1.541200 0.000000 2.875133 4.509077 3.126894 3.549783 3.916588 1.541071 2.574240 3.305911 0.000000 2.914919 4.793483 4.604062 5.295630 6.049639 1.543073 2.480348 3.909183 2.505172 0.000000 3.772021 4.290955 3.568208 3.685610 5.239880 1.539902 2.528299 3.012287 2.520775 2.512461 0.000000 4.070434 1.382003 3.026067 3.792777 4.650267 5.009973 3.654190 2.430209 5.680916 6.094193 5.250924 0.000000 3.094017 3.042795 1.353334 2.218557 1.319898 3.852177 3.233606 2.546510 3.391304 5.148283 4.595720 3.694169 0.000000 4.793435 2.344154 4.284481 5.133132 5.691327 6.114653 4.640785 3.664723 6.830381 7.020821 6.476190 1.395777 4.709897 0.000000 5.021531 2.459799 3.134525 3.378406 4.592774 5.464709 4.366781 2.896592 6.025381 6.731558 5.377567 1.393895 3.963629 2.417295 0.000000 4.805423 4.343495 2.091819 1.321630 1.362744 4.573205 4.437792 3.487102 3.939974 6.065084 4.709577 4.631312 2.099606 5.852729 4.231615 0.000000 6.858599 4.191223 5.403526 5.716383 6.516861 7.720378 6.440367 5.117485 8.340849 8.844860 7.705023 2.812843 5.932323 2.432244 2.442547 6.350157 0.000000 6.161625 3.629594 5.308852 5.941593 6.527863 7.372068 5.946309 4.835354 8.061436 8.336916 7.586334 2.409806 5.723436 1.387087 2.788255 6.595090 1.404104 0.000000 6.342326 3.704338 4.442630 4.527640 5.606726 6.850321 5.739219 4.288473 7.401389 8.100406 6.683428 2.403881 5.134497 2.772333 1.394703 5.224878 1.398600 2.397525 0.000000 8.335414 5.673983 6.791572 6.976903 7.733613 9.174265 7.917101 6.576616 9.777368 10.308928 9.083051 4.296025 7.273854 3.792630 3.801941 7.524985 1.483184 2.514983 2.511564 0.000000 9.130646 6.489648 7.904554 8.187318 8.985296 10.048229 8.731472 7.507832 10.783294 11.061233 9.961326 5.159956 8.417608 4.399210 4.881439 8.813915 2.510806 3.048938 3.692256 1.402774 0.000000 9.135097 6.522965 7.230381 7.206417 7.860587 9.863778 8.705421 7.264906 10.308327 11.113197 9.711727 5.157244 7.631205 4.869195 4.404230 7.580658 2.510689 3.694956 3.046652 1.402790 2.407644 0.000000 10.509267 7.865086 9.186254 9.384541 10.150169 11.403631 10.107269 8.854410 12.113192 12.437562 11.267934 6.521900 9.669527 5.771656 6.149113 9.950066 3.792162 4.403635 4.871548 2.431768 1.392488 2.781723 0.000000 10.513240 7.892548 8.612667 8.541559 9.169388 11.240961 10.084511 8.649017 11.691980 12.483410 11.047037 6.519661 8.993288 6.137790 5.776996 8.875595 3.791963 4.873730 4.401683 2.431618 2.781498 1.392438 2.408333 0.000000 11.143405 8.489020 9.505762 9.547307 10.238357 11.953909 10.725195 9.367195 12.534141 13.099928 11.769423 7.111457 9.931794 6.523901 6.532286 9.983473 4.298618 5.166422 5.164420 2.815434 2.416431 2.416545 1.394256 1.394278 0.000000 2.071936 2.500190 3.393684 4.349036 5.384062 2.147464 1.099281 2.097454 3.487310 2.586208 2.783832 3.718360 4.213541 4.542780 4.526882 5.376863 6.408309 5.833067 5.822573 7.861815 8.528089 8.780880 9.910329 10.128375 10.643487 0.000000 3.370483 2.079074 2.043938 2.449108 4.197221 2.895470 2.175692 1.090546 3.730146 4.188034 2.677969 2.662203 3.351386 3.976369 2.718484 3.713015 5.037631 4.977193 4.052149 6.433610 7.353608 7.094527 8.667503 8.448097 9.159238 2.416915 0.000000 3.351458 4.408203 2.540476 2.659370 3.081763 2.201432 2.933604 3.130039 1.089922 3.475093 2.738485 5.401341 2.818536 6.639774 5.532740 2.925551 7.894398 7.769690 6.859470 9.282023 10.377592 9.686860 11.665611 11.055167 11.979199 3.930857 3.472953 0.000000 2.498966 4.580967 3.364301 4.046973 3.842253 2.184356 2.775957 3.614687 1.090818 2.799366 3.478209 5.816136 3.235120 6.830328 6.335816 4.232339 8.520585 8.106888 7.702570 9.970229 10.960177 10.525508 12.300541 11.914731 12.743224 3.731686 4.290630 1.771825 0.000000 3.832996 5.554187 4.132244 4.343519 4.738943 2.162377 3.504017 4.308514 1.093692 2.669338 2.794921 6.716396 4.392044 7.886793 6.994379 4.660127 9.350891 9.111000 8.361173 10.775825 11.785702 11.280843 13.108935 12.656466 13.515194 4.280089 4.589435 1.758186 1.768668 0.000000 2.573647 4.914324 4.845662 5.720196 6.094433 2.184635 2.713352 4.228878 2.766141 1.091434 3.473126 6.280913 5.133030 7.075944 7.079177 6.348066 9.081765 8.440615 8.447222 10.561348 11.294720 11.393394 12.683412 12.771209 13.372151 2.899404 4.741718 3.803204 2.616557 3.018741 0.000000 3.894323 5.780331 5.303404 5.803951 6.569079 2.176628 3.448580 4.768607 2.722914 1.093291 2.763161 7.051159 5.827136 8.043688 7.576025 6.499890 9.773828 9.339861 8.947491 11.227437 12.014383 11.978544 13.379921 13.347246 14.003819 3.612525 4.939552 3.702223 3.136605 2.425475 1.771957 0.000000 3.336546 4.830265 5.083883 5.796560 6.775687 2.191631 2.728681 4.112844 3.473673 1.094938 2.747690 6.066083 5.782189 6.898866 6.746992 6.719126 8.731040 8.184770 8.061237 10.168817 10.807392 11.066776 12.178946 12.409251 12.926344 2.366694 4.246693 4.343248 3.811248 3.682736 1.772181 1.768082 0.000000 4.079313 4.236468 4.077522 4.276923 5.988881 2.193385 2.725546 3.174429 3.487682 2.806444 1.095576 5.106682 5.221226 6.240001 5.271828 5.441385 7.452383 7.307478 6.508922 8.800383 9.560004 9.531666 10.861937 10.836076 11.451547 2.540480 2.646514 3.752516 4.338392 3.806623 3.797289 3.183768 2.594322 0.000000 4.577007 5.371199 4.477979 4.441892 5.906182 2.166869 3.474049 4.074829 2.788802 2.694937 1.093141 6.338915 5.402443 7.569252 6.413594 5.332536 8.759292 8.674136 7.697837 10.117418 11.003406 10.706190 12.294894 12.028679 12.772238 3.716110 3.742447 3.093734 3.803139 2.617962 3.718060 2.491456 3.000275 1.764363 0.000000 4.125194 4.157198 3.043719 2.822521 4.630652 2.196295 2.873590 2.792571 2.744235 3.480579 1.092646 4.919758 4.167833 6.246563 4.795070 3.886992 7.194222 7.248067 6.054910 8.523487 9.496569 9.026633 10.761943 10.348647 11.154028 3.305197 2.284896 2.509009 3.739590 3.124138 4.339204 3.741038 3.787760 1.777683 1.762180 0.000000 0.963668 2.333954 3.291744 4.621437 4.662693 3.250130 1.947789 2.594029 3.811962 3.677940 4.462845 3.624691 3.361731 4.111378 4.763426 5.217294 6.331354 5.491830 5.994098 7.789048 8.501026 8.667703 9.879269 10.023329 10.575607 2.254969 3.566000 4.190166 3.424430 4.790149 3.303177 4.715603 3.891932 4.601664 5.349805 4.765516 0.000000 2.648363 3.026789 2.136269 3.242013 2.149821 4.057369 3.245592 2.878147 3.664785 5.124449 5.072893 3.818263 1.076692 4.589832 4.414982 3.156428 6.142747 5.695899 5.559878 7.503380 8.553725 7.970805 9.828852 9.326280 10.180739 4.168710 3.871541 3.377307 3.213190 4.691554 4.893263 5.889648 5.743842 5.633923 5.894055 4.844446 2.762767 0.000000 4.499552 2.524530 4.672457 5.712654 6.060427 6.134410 4.593656 3.941971 6.884701 6.846192 6.697327 2.141233 4.954034 1.083430 3.391097 6.398567 3.418211 2.156375 3.855632 4.669797 5.089961 5.797088 6.435696 7.008953 7.288700 4.416265 4.430831 6.844814 6.753888 7.941940 6.760365 7.913385 6.692501 6.450771 7.776352 6.627491 3.675746 4.606269 0.000000 4.971831 2.758872 2.641708 2.523897 4.116567 4.983213 4.145127 2.628976 5.441832 6.363738 4.717235 2.166897 3.654792 3.407651 1.081076 3.487188 3.409715 3.868980 2.141299 4.652368 5.789201 5.057336 6.995428 6.402088 7.263890 4.439764 2.229590 4.840793 5.887835 6.337704 6.819494 7.100540 6.464332 4.724368 5.690231 3.988108 4.922494 4.331577 4.296201 0.000000 5.847110 5.352278 3.132773 2.100085 2.153934 5.395276 5.422320 4.471426 4.663588 6.884505 5.348877 5.519493 3.140305 6.738563 4.924563 1.079214 6.948907 7.356765 5.758080 8.001732 9.338730 7.886714 10.392589 9.109445 10.296011 6.343679 4.544874 3.586667 5.029753 5.216539 7.227732 7.205883 7.560333 6.111587 5.838571 4.433090 6.290121 4.168765 7.358470 4.098357 0.000000 6.852354 4.480022 6.276428 6.977520 7.412809 8.244039 6.767167 5.773525 8.953421 9.110571 8.535526 3.386956 6.586543 2.136246 3.871866 7.581307 2.156228 1.083883 3.384550 2.726080 2.821072 3.959307 4.071501 4.929892 4.981503 6.590520 5.975866 8.715851 8.924162 10.014222 9.137954 10.145081 8.915254 8.220531 9.626602 8.257864 6.091329 6.437731 2.474686 4.952537 8.352642 0.000000 7.143543 4.587626 4.937432 4.722702 5.935019 7.391208 6.435972 4.939411 7.871255 8.713749 7.047885 3.379150 5.669367 3.856074 2.136398 5.358087 2.150412 3.384988 1.083915 2.721358 3.956832 2.816018 4.927817 4.067671 4.978767 6.564403 4.549490 7.227516 8.265196 8.768296 9.145096 9.484442 8.700122 6.901359 7.995120 6.301265 6.888773 6.238667 4.939321 2.440089 5.700642 4.288715 0.000000 8.782699 6.207860 7.887915 8.305315 9.154551 9.763540 8.402069 7.310488 10.612448 10.656599 9.721982 4.969973 8.444825 4.062367 4.932603 9.031298 2.717614 2.816539 3.949597 2.153931 1.084306 3.392493 2.146457 3.865570 3.395577 8.083312 7.179130 10.311713 10.769191 11.614605 10.864569 11.636944 10.321469 9.240850 10.771810 9.368389 8.101841 8.496441 4.602388 5.899658 9.651469 2.424861 4.413649 0.000000 8.786616 6.268941 6.637267 6.494042 7.066116 9.430148 8.357559 6.864231 9.739110 10.759523 9.276861 4.964676 6.979543 4.917653 4.063359 6.749369 2.717129 3.951642 2.814778 2.153709 3.392282 1.084215 3.865679 2.146594 3.395722 8.558418 6.711555 9.039804 9.965110 10.690112 11.048785 11.579887 10.809538 9.207156 10.241557 8.517705 8.403473 7.404698 5.895494 4.560443 6.973911 4.414530 2.419069 4.291919 0.000000 11.182769 8.572904 10.050481 10.308331 11.101356 12.118436 10.793864 9.616585 12.906033 13.072007 11.988537 7.271292 10.553444 6.418264 7.008218 10.923367 4.656868 5.077856 5.788514 3.409815 2.147271 3.866092 1.084408 3.393265 2.152780 10.511997 9.427003 12.515240 13.083264 13.902120 13.304641 14.031565 12.744409 11.514336 13.016247 11.543438 10.509854 10.659888 6.971420 7.883911 11.401270 4.593003 5.899250 2.465566 4.950078 0.000000 11.188243 8.617578 9.100714 8.908747 9.456721 11.846678 10.756934 9.278818 12.195209 13.151732 11.620865 7.267671 9.425663 6.995489 6.421303 9.125577 4.656542 5.790425 5.076285 3.409590 3.865837 2.147060 3.393247 1.084382 2.152799 10.877908 9.068532 11.486593 12.430248 13.135392 13.454148 13.978656 13.137173 11.476152 12.570164 10.853877 10.748244 9.818701 7.892170 6.930907 9.241732 5.900475 4.589226 4.949942 2.465636 4.292749 0.000000 12.225476 9.572962 10.564945 10.570339 11.242003 13.028277 11.807344 10.445224 13.601999 14.177149 12.818577 8.195490 10.976119 7.591931 7.600142 10.975882 5.382651 6.225815 6.224072 3.899467 3.399564 3.399633 2.154724 2.154745 1.084034 11.718842 10.221708 13.031045 13.815484 14.577678 14.454889 15.076701 13.994261 12.491560 13.811440 12.188952 11.652212 11.229594 8.331297 8.305034 11.242703 5.977924 5.975645 4.290737 4.290879 2.483862 2.483904 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5599290 0.0909078 0.0847248 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= 1182 RedAO= T EigKep= 1.33D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 9.07D-07 NBFU= 1177 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= 1291 1291 1291 1291 1291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01910422333 -1091.08697952941 -0.067875306085 -1091.08695500804 0.000024521376 -1091.08724121445 -0.000286206411 -1091.08729559171 -0.000054377260 -1091.08730285554 -0.000007263830 -1091.08730341562 -0.000000560083 -1091.08730348505 -0.000000069431 -1091.08730348970 -0.000000004645 -1091.08730349030 -0.000000000607 -1091.08730349023 0.000000000072 -1091.08730349038 -0.000000000150 -1091.08730349 12 1.085988298303e+03 -6.791860125685e+03 2.488024429467e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827573168 LenY= 2825797612 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. PT26910.400S Wed Jul 7 19:39:58 2021 GINC-CIBELES09 PAULAPLA 07-Jul-2021 0 Single Point bitertanol_RR CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0873035 RMSD=6.609e-09 Dipole=0.2962153,-1.0196494,0.379681 Quadrupole=3.0572551,-0.262012,-2.7952432,4.5061316,-3.9196822,6.0277298 PG=C01 [X(C20H23N3O2)] 0 -3.6444883692 -1.2458099621 -1.3622324942 0 -1.0801276572 -1.0346209268 -0.5192027903 0 -2.177812247 1.0082389587 -0.0668209589 0 -2.0737214614 1.9647671386 0.8972685119 0 -2.4791830595 2.9050214862 -1.1211269312 0 -4.6205844851 -0.7951296244 0.8089215589 0 -3.3481573918 -1.2204203177 0.0315562688 0 -2.0663219846 -0.4014345381 0.2794617028 0 -5.2459721136 0.5033359215 0.2632306788 0 -5.6410048694 -1.9409159531 0.6446316417 0 -4.2867453206 -0.6258279817 2.3026376046 0 0.2606447004 -0.7658339382 -0.3191643276 0 -2.4204326757 1.5940260804 -1.2624389317 0 1.1370572714 -1.4897423729 -1.1291335294 0 0.7587987525 0.1459941102 0.6100053166 0 -2.2652027066 3.0793643495 0.2133727741 0 3.0388962061 -0.4003009956 -0.0746486754 0 2.506465647 -1.307200773 -1.0050028238 0 2.1387463276 0.3143037158 0.7223163358 0 4.5034824309 -0.2046743966 0.054006592 0 5.3829454851 -1.2964616249 0.0058237521 0 5.0462959979 1.0773155293 0.2262736898 0 6.7581050936 -1.113008933 0.1254193786 0 6.4211097777 1.2611598511 0.3486313127 0 7.2836018917 0.1668254925 0.2981198196 0 -3.0857408695 -2.2321502317 0.3720836767 0 -1.7971388245 -0.4288130731 1.3359091968 0 -4.6327414618 1.380146041 0.4707922471 0 -5.4081662665 0.4373719699 -0.8134425141 0 -6.2150793667 0.6640651998 0.7440200389 0 -5.8751585943 -2.1051541522 -0.4086617932 0 -6.5681416639 -1.6973971058 1.1703692838 0 -5.2559591495 -2.8773969281 1.0613237364 0 -3.7852870178 -1.5125018303 2.7059178115 0 -5.209853088 -0.4847014954 2.8708914533 0 -3.6539286823 0.2463301128 2.4836298399 0 -2.9129617413 -1.6862107797 -1.8089674823 0 -2.5558651018 1.0295858308 -2.1692640854 0 0.7285877948 -2.1844776228 -1.853230182 0 0.103012455 0.733421847 1.2373786618 0 -2.2450141805 4.0475417222 0.6897413792 0 3.1739620837 -1.8600315029 -1.6558709594 0 2.5168918477 1.0102995208 1.4622273883 0 4.9833660236 -2.2986428229 -0.1022854829 0 4.3868820037 1.9378478571 0.2396530376 0 7.4193381214 -1.9718951429 0.093398841 0 6.8199648174 2.2618077138 0.4731448619 0 8.3540428169 0.3099389135 0.3919477264