Gaussian 16 GINC-CIBELES07 PAULAPLA Optimization bitertanol_RR CONF3 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-2508722/Gau-22397.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508722/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/gas/CONF3/opt-b3ly #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 CONF3 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 1.4028 0.9605 1.4005 1.362 1.3394 1.444 1.3428 1.31 1.308 1.3489 1.5423 1.5315 1.5343 1.5308 1.5361 1.1027 1.0935 1.089 1.0917 1.0885 1.0926 1.0893 1.091 1.0933 1.0909 1.091 1.3911 1.3885 1.0767 1.3804 1.0823 1.3879 1.0812 1.0786 1.3954 1.3904 1.4747 1.0826 1.0826 1.3945 1.3946 1.3856 1.0829 1.3855 1.0829 1.387 1.0821 1.387 1.0822 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 108.5476 120.8392 120.2425 109.6125 130.1374 102.6999 102.9117 113.6837 106.8286 109.8835 108.2524 109.4842 108.5512 109.0293 110.3751 110.6949 116.7637 105.8626 103.8619 110.4707 104.92 111.6088 114.3156 105.7497 109.9052 112.052 109.0185 113.1295 107.281 108.5118 106.5436 111.5699 111.7783 110.1623 108.0522 107.383 107.7114 111.9407 109.8738 112.5375 106.9959 108.3612 106.8557 115.3542 124.9612 119.6839 109.9958 123.658 126.3455 120.1845 119.4518 120.3592 119.2496 122.2402 118.4839 114.7794 121.8043 123.4152 117.5301 121.1917 121.2767 121.2915 118.9541 119.7379 122.0601 118.3545 119.5547 120.9189 120.781 118.2997 120.8745 119.5716 119.5375 120.8844 119.5919 119.5021 120.2399 119.6839 120.0739 120.231 119.6812 120.0844 119.47 120.2696 120.2604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -163.7315 66.7571 -47.6681 71.3057 -165.0305 -46.0492 178.1568 -1.5352 -178.9568 0.1402 -126.8533 115.096 -5.9423 54.2593 -63.7914 175.1703 0.0206 -179.7075 179.0003 -0.7279 -0.2611 -179.8898 -0.1671 179.552 0.2754 179.8974 -51.7186 74.1852 -170.8374 67.6206 -166.4755 -51.4982 -174.8083 -48.9044 66.0729 52.4559 171.0523 -70.6051 -66.0692 52.5272 170.8698 175.7639 -65.6396 52.7029 59.2225 -61.8935 178.3911 -177.9819 60.9021 -58.8132 -59.2218 179.6622 59.9469 -52.1521 -170.883 70.1815 -177.6773 63.5918 -55.3437 64.3422 -54.3887 -173.3242 -56.8405 64.3281 -176.9607 177.9296 -60.9018 57.8095 61.8408 -176.9906 -58.2794 -179.6269 -0.3988 0.0826 179.3108 179.5807 -2.3128 -0.099 178.0075 -0.1017 178.4187 -179.3228 -0.8024 0.1375 178.1095 -178.0404 -0.0684 0.1332 -178.3758 -179.4269 2.0641 -0.1521 -178.1005 179.4076 1.4592 -139.3246 40.911 41.1319 -138.6326 -179.6156 1.8649 0.1545 -178.365 179.8161 1.5128 0.0456 -178.2576 -0.2147 -179.6757 178.3054 -1.1557 -0.1868 -179.5219 178.118 -1.2172 0.0716 -179.9681 179.5305 -0.5092 0.1271 -179.8332 179.4596 -0.5007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2139.6645699409 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= 1.78D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.33D-07 NBFU= 684 Berny optimization. local minimum Step number 14 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00307 0.00339 0.00379 0.00538 0.00797 0.00944 0.01110 0.01389 0.01783 0.01832 0.01842 0.02171 0.02176 0.02211 0.02220 0.02225 0.02226 0.02238 0.02243 0.02252 0.02259 0.02261 0.02263 0.02266 0.02272 0.02273 0.02293 0.02555 0.02614 0.02618 0.03492 0.03960 0.04508 0.04967 0.05032 0.05309 0.05335 0.05475 0.05566 0.05605 0.05690 0.05717 0.06013 0.06472 0.06705 0.07877 0.08849 0.14700 0.14775 0.15313 0.15914 0.15982 0.15993 0.15995 0.15995 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16007 0.16015 0.16022 0.16036 0.16054 0.16068 0.16183 0.17065 0.18498 0.19107 0.20465 0.21867 0.22001 0.22001 0.22362 0.23356 0.23933 0.24370 0.24548 0.25007 0.25016 0.25640 0.26486 0.28587 0.28935 0.29437 0.30365 0.31509 0.33289 0.33961 0.34458 0.34527 0.34577 0.34671 0.34701 0.34736 0.34843 0.34959 0.35232 0.35369 0.35644 0.35654 0.35677 0.35686 0.35702 0.35736 0.35757 0.35836 0.36088 0.36219 0.36430 0.36602 0.37710 0.40291 0.42039 0.43064 0.43156 0.43470 0.44534 0.46866 0.46995 0.47294 0.47389 0.47783 0.47902 0.48232 0.48560 0.49045 0.51451 0.53081 0.55188 0.55422 0.59651 0.61164 0.68841 -2.76259404e-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 2.69307 1.82108 2.67990 2.61154 2.57392 2.75142 2.55742 2.49763 2.49424 2.57516 2.93018 2.91224 2.91598 2.90996 2.91254 2.07737 2.06085 2.06134 2.06677 2.05965 2.06914 2.06249 2.06601 2.07033 2.06574 2.06481 2.63760 2.63436 2.03465 2.62121 2.04738 2.63567 2.04302 2.03940 2.65342 2.64312 2.80265 2.04827 2.04830 2.65091 2.65091 2.63132 2.04893 2.63135 2.04896 2.63479 2.04921 2.63477 2.04920 2.04852 1.87945 2.10116 2.10115 1.91244 2.26911 1.78744 1.79772 1.96775 1.86051 1.91604 1.89614 1.91641 1.90535 1.90154 1.91750 1.91365 2.04447 1.86809 1.81366 1.92971 1.82462 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-0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00004 0.00005 0.00002 0.00002 0.00001 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 2.69316 1.82107 2.67989 2.61155 2.57393 2.75141 2.55742 2.49762 2.49424 2.57514 2.93013 2.91225 2.91597 2.90996 2.91251 2.07736 2.06086 2.06134 2.06678 2.05965 2.06915 2.06249 2.06601 2.07034 2.06574 2.06481 2.63760 2.63435 2.03464 2.62121 2.04738 2.63568 2.04302 2.03940 2.65342 2.64312 2.80265 2.04827 2.04830 2.65090 2.65090 2.63132 2.04893 2.63135 2.04896 2.63479 2.04921 2.63477 2.04920 2.04852 1.87945 2.10112 2.10112 1.91240 2.26916 1.78744 1.79770 1.96778 1.86050 1.91604 1.89614 1.91640 1.90535 1.90155 1.91751 1.91359 2.04450 1.86807 1.81367 1.92974 1.82463 1.94155 1.99595 1.84792 1.92627 1.93787 1.90478 1.96273 1.88705 1.89685 1.87198 1.94121 1.93513 1.92213 1.89019 1.88154 1.89201 1.94688 1.91286 1.95398 1.87518 1.89649 1.87541 2.00910 2.17761 2.09647 1.92128 2.14080 2.22096 2.09398 2.07561 2.11347 2.07845 2.12366 2.08061 2.00594 2.12407 2.15316 2.05274 2.11432 2.11613 2.11618 2.07941 2.08727 2.12853 2.06861 2.08556 2.10989 2.11010 2.06320 2.11029 2.08450 2.08813 2.11025 2.08495 2.08768 2.09884 2.08890 2.09540 2.09888 2.08887 2.09539 2.08492 2.09915 2.09912 -2.93514 1.08677 -0.89604 1.26780 -2.85928 -0.78028 3.07073 -0.06766 -3.10912 0.00192 -2.20777 2.02177 -0.10289 0.97141 -1.08223 3.07629 0.00089 -3.12398 3.10806 -0.01680 -0.00418 -3.13976 -0.00319 3.12071 0.00475 3.14021 -0.90214 1.28710 -2.97004 1.17688 -2.91707 -0.89102 -3.04473 -0.85549 1.17056 0.90990 2.98832 -1.21979 -1.14829 0.93013 3.00521 3.05228 -1.15248 0.92260 1.06079 -1.04355 -3.13756 -3.09731 1.08153 -1.01248 -1.00780 -3.11214 1.07703 -0.90970 -2.98417 1.21980 -3.08238 1.12634 -0.95287 1.12385 -0.95062 -3.02983 -0.99015 1.12264 -3.07945 3.11177 -1.05863 1.02247 1.05607 -3.11433 -1.03323 -3.13208 -0.00671 0.00648 3.13185 3.12940 -0.04541 -0.00885 3.09953 -0.00021 3.11381 -3.12522 -0.01120 0.00514 3.11274 -3.10406 0.00354 -0.00346 -3.11736 3.14147 0.02758 0.00097 -3.10631 3.13922 0.03194 -2.43029 0.71143 0.71476 -2.42670 -3.13997 0.02673 0.00150 -3.11499 -3.14097 0.02771 0.00074 -3.11376 -0.00261 -3.13374 3.11382 -0.01730 -0.00189 -3.13236 3.11257 -0.01791 0.00145 -3.14061 3.13253 -0.00953 0.00078 -3.14035 3.13121 -0.00991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.001685 0.000517 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.362436e-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 1.4251 0.9637 1.4181 1.382 1.3621 1.456 1.3533 1.3217 1.3199 1.3627 1.5506 1.5411 1.5431 1.5399 1.5412 1.0993 1.0906 1.0908 1.0937 1.0899 1.0949 1.0914 1.0933 1.0956 1.0931 1.0926 1.3958 1.394 1.0767 1.3871 1.0834 1.3947 1.0811 1.0792 1.4041 1.3987 1.4831 1.0839 1.0839 1.4028 1.4028 1.3924 1.0842 1.3925 1.0843 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 48 107.6843 120.3878 120.3867 109.5745 130.0102 102.4126 103.0015 112.744 106.5991 109.7811 108.6408 109.802 109.1685 108.9503 109.8644 109.6442 117.1395 107.0334 103.9149 110.564 104.5431 111.2448 114.3596 105.8785 110.3667 111.0306 109.136 112.455 108.1204 108.6819 107.2577 111.2225 110.8742 110.1291 108.2999 107.8049 108.4057 111.5472 109.5986 111.9546 107.4406 108.6625 107.4522 115.1132 124.7685 120.1181 110.0797 122.6588 127.2535 119.9764 118.9235 121.0934 119.0868 121.6753 119.2109 114.931 121.7005 123.3676 117.613 121.1414 121.2453 121.2485 119.1414 119.5914 121.9553 118.5225 119.4938 120.8881 120.8995 118.2124 120.9107 119.4329 119.6409 120.9081 119.4585 119.6154 120.2548 119.6853 120.0572 120.2569 119.6834 120.0566 119.4569 120.2723 120.2708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -168.2237 62.2179 -51.389 72.6116 -163.8539 -44.7353 175.9679 -3.8474 -178.1358 0.1077 -126.5005 115.8367 -5.8979 55.6605 -62.0024 176.2631 0.0531 -178.9894 178.0747 -0.9678 -0.2378 -179.8934 -0.184 178.8032 0.2717 179.9209 -51.6875 73.7435 -170.1735 67.4312 -167.1378 -51.0548 -174.4487 -49.0177 67.0654 52.1269 171.2119 -69.8941 -65.7986 53.2864 172.1805 174.8764 -66.0386 52.8554 60.7757 -59.7938 -179.7725 -177.4672 61.9633 -58.0154 -57.7464 -178.3159 61.7054 -52.1187 -170.9771 69.8941 -176.6027 64.5389 -54.5899 64.3962 -54.4623 -173.5911 -56.7265 64.3245 -176.437 178.299 -60.65 58.5885 60.5163 -178.4327 -59.1941 -179.4518 -0.3827 0.3728 179.4419 179.2991 -2.6064 -0.5076 177.5869 -0.0133 178.4073 -179.0618 -0.6412 0.2941 178.346 -177.848 0.2039 -0.1983 -178.6119 179.9943 1.5807 0.0564 -177.9771 179.8636 1.8301 -139.2478 40.7591 40.9518 -139.0413 -179.9072 1.5313 0.086 -178.4754 -179.9643 1.5883 0.0424 -178.405 -0.1497 -179.5495 178.4088 -0.991 -0.108 -179.471 178.337 -1.026 0.0829 -179.9437 179.4804 -0.5462 0.0446 -179.9288 179.4053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0539942274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2.702266 0.000000 2.970008 2.336914 0.000000 4.184786 3.418398 1.339404 0.000000 4.307755 4.175529 2.171387 2.239837 0.000000 2.399388 3.763813 3.137983 3.707991 4.675008 0.000000 1.402754 2.329946 2.504267 3.498712 4.349014 1.542262 0.000000 2.414040 1.400500 1.444026 2.414024 3.584135 2.621381 1.536059 0.000000 2.873757 4.499886 3.128845 3.519977 3.938410 1.531533 2.573278 3.304153 0.000000 2.899053 4.773374 4.578332 5.239250 6.035271 1.534265 2.470353 3.889314 2.484246 0.000000 3.739665 4.254881 3.542548 3.640637 5.216908 1.530833 2.515548 2.990942 2.500611 2.488353 0.000000 4.046476 1.362025 2.993833 3.752538 4.588220 4.967435 3.625669 2.402543 5.655486 6.053447 5.199982 0.000000 3.098310 3.006394 1.342755 2.191882 1.307975 3.847927 3.224882 2.527452 3.424038 5.146230 4.581316 3.641346 0.000000 4.769180 2.326604 4.244400 5.085087 5.615105 6.073062 4.611302 3.634192 6.803619 6.985247 6.426659 1.391135 4.644497 0.000000 5.000177 2.439338 3.116770 3.359044 4.544307 5.423695 4.341928 2.876495 6.003722 6.686686 5.326104 1.388491 3.924337 2.403384 0.000000 4.773315 4.293137 2.069218 1.310023 1.348878 4.536505 4.403148 3.452840 3.929227 6.023131 4.671859 4.576906 2.078155 5.787502 4.193617 0.000000 6.826369 4.163071 5.365178 5.680207 6.437094 7.670670 6.405064 5.084342 8.306978 8.795590 7.647818 2.804599 5.863792 2.419399 2.430696 6.289259 0.000000 6.131251 3.605033 5.265118 5.894501 6.442964 7.324297 5.911434 4.800450 8.028448 8.293880 7.531003 2.402427 5.650310 1.380369 2.772798 6.526144 1.395413 0.000000 6.313558 3.677203 4.415862 4.505626 5.544191 6.803502 5.707888 4.261464 7.372415 8.049914 6.627981 2.395297 5.081292 2.755560 1.387916 5.179397 1.390423 2.382026 0.000000 8.294142 5.637309 6.743893 6.934695 7.640386 9.116871 7.874050 6.535524 9.734110 10.252155 9.019673 4.279219 7.192890 3.772331 3.782159 7.454647 1.474651 2.500641 2.497374 0.000000 9.181367 6.484059 7.445737 7.437542 8.412994 9.709955 8.585412 7.214150 10.376482 10.870054 9.399913 5.139403 8.048212 4.846759 4.385100 8.024603 2.496499 3.675989 3.031116 1.394505 0.000000 8.989338 6.444163 7.595606 7.885829 8.267948 10.074548 8.754229 7.465371 10.620212 11.179064 10.125714 5.132222 7.842316 4.370074 4.849524 8.261054 2.494885 3.028682 3.668004 1.394608 2.394485 0.000000 10.540082 7.846345 8.777213 8.722863 9.621618 11.092092 9.968191 8.592151 11.737963 12.254859 10.760309 6.494167 9.326318 6.108890 5.749225 9.237211 3.771194 4.849274 4.378000 2.418177 1.385592 2.766966 0.000000 10.373176 7.813370 8.905752 9.109687 9.496739 11.413022 10.114057 8.804584 11.954781 12.529796 11.400437 6.488514 9.150368 5.737272 6.111619 9.445282 3.770181 4.377991 4.841785 2.418343 2.767201 1.385543 2.395907 0.000000 11.085487 8.436669 9.439203 9.489131 10.119579 11.881688 10.667471 9.310461 12.472511 13.029457 11.693512 7.078875 9.827681 6.489471 6.496200 9.892334 4.274375 5.138797 5.134465 2.799733 2.404050 2.403858 1.387020 1.386972 0.000000 2.068083 2.505854 3.380369 4.306301 5.363797 2.127025 1.102711 2.094534 3.475013 2.564482 2.747524 3.702685 4.208887 4.533143 4.503532 5.339525 6.383484 5.815415 5.794497 7.829957 8.488547 8.747176 9.865953 10.089054 10.598984 0.000000 3.351254 2.070040 2.034239 2.420415 4.165825 2.866999 2.167699 1.093486 3.711561 4.152738 2.641074 2.647248 3.332837 3.960540 2.703614 3.677757 5.017043 4.956952 4.033471 6.406203 6.885479 7.487284 8.262017 8.770433 9.117776 2.401195 0.000000 2.532522 4.603672 3.382646 4.025229 3.871938 2.187242 2.798098 3.636008 1.089041 2.794589 3.466188 5.821030 3.286307 6.834950 6.342086 4.224438 8.515499 8.104562 7.700776 9.954614 10.720718 10.724451 12.075714 12.079717 12.707465 3.751545 4.295477 0.000000 3.827406 5.538164 4.133882 4.317772 4.774529 2.151083 3.496300 4.300631 1.091716 2.639145 2.769322 6.683991 4.430413 7.853758 6.965080 4.660058 9.310240 9.071637 8.324987 10.726084 11.307237 11.650775 12.665786 12.974293 13.447467 4.254107 4.561013 1.756193 0.000000 3.365351 4.419366 2.568037 2.651100 3.116450 2.200059 2.950797 3.151949 1.088544 3.457936 2.726460 5.398886 2.869229 6.633985 5.534772 2.928855 7.882128 7.757702 6.853065 9.259333 9.858324 10.156577 11.192509 11.457242 11.935929 3.936995 3.477331 1.767402 1.747438 0.000000 3.302471 4.801327 5.053637 5.742451 6.751138 2.186395 2.711571 4.088515 3.455012 1.092605 2.738673 6.018123 5.767393 6.854590 6.696573 6.675009 8.676098 8.134154 8.005962 10.107919 10.677606 11.064927 12.052128 12.396314 12.854726 2.332537 4.213168 3.805384 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0.000000 5.847594 5.351753 3.132823 2.100142 2.153930 5.395731 5.422587 4.471631 4.663784 6.884918 5.349522 5.532100 3.140323 6.761791 4.936313 1.079205 6.981968 7.388447 5.781932 8.041859 8.475268 8.890988 9.631726 10.000944 10.343879 6.343817 4.545081 5.029233 5.217137 3.586970 7.560808 7.227858 7.206361 6.112257 5.839151 4.433723 6.290128 4.168799 7.388980 4.083059 0.000000 6.863970 4.479797 6.305759 7.003431 7.482987 8.231817 6.756885 5.771491 8.965286 9.088041 8.506417 3.386797 6.645587 2.136138 3.871978 7.632144 2.156270 1.083895 3.384657 2.726187 3.961623 2.818771 4.932042 4.070131 4.982059 6.556920 5.953654 8.948070 10.021920 8.736465 8.874874 9.126509 10.122213 8.172501 9.596415 8.236613 6.103545 6.504618 2.474518 4.952579 8.404990 0.000000 7.144047 4.587617 4.937353 4.721562 5.935566 7.391860 6.436730 4.939944 7.871221 8.714691 7.048560 3.379142 5.670272 3.855992 2.136332 5.357418 2.150341 3.384806 1.083915 2.721257 2.818795 3.954438 4.069446 4.925689 4.978472 6.565368 4.550020 8.264575 8.768549 7.227178 8.701332 9.146073 9.485119 6.902470 7.995617 6.301533 6.889019 6.240323 4.939236 2.439941 5.699135 4.288657 0.000000 8.948839 6.265203 7.140530 7.013907 8.324264 9.218034 8.190826 6.829040 9.935881 10.381228 8.755554 4.965743 7.942432 4.921183 4.066011 7.755309 2.717052 3.954961 2.814403 2.153663 1.084247 3.392215 2.146575 3.865534 3.395667 8.047430 6.331063 10.359308 10.816994 9.400614 10.154563 10.850336 11.184989 8.359979 9.689714 8.125148 8.564249 8.399156 5.898382 4.578908 8.085355 4.418433 2.424260 0.000000 8.632614 6.211811 7.473422 7.905230 8.127958 9.948603 8.552825 7.341268 10.443705 10.997285 10.156121 4.969090 7.626836 4.059119 4.930064 8.255315 2.717751 2.813140 3.949270 2.153950 3.392387 1.084261 3.865567 2.146329 3.395515 8.553268 7.489469 10.421611 11.506509 10.010734 10.916746 11.049033 11.987309 9.953065 11.230425 9.682274 7.947298 7.605557 4.600090 5.884697 8.816668 2.420423 4.409583 4.291864 0.000000 11.317498 8.615020 9.477410 9.297709 10.439083 11.677255 10.627049 9.252824 12.354405 12.841618 11.205538 7.268545 10.166107 6.998134 6.423106 9.899341 4.656650 5.792869 5.076209 3.409786 2.147172 3.865925 1.084396 3.393227 2.152779 10.477364 8.788310 12.751258 13.239894 11.775192 12.599250 13.290564 13.650599 10.802431 12.120836 10.545937 10.875785 10.596231 7.894497 6.943123 10.113895 5.903647 4.592034 2.465747 4.949954 0.000000 11.068840 8.575524 9.738324 9.998152 10.297645 12.263382 10.908019 9.639188 12.771624 13.342756 12.332376 7.270499 9.931455 6.416088 7.006247 10.310549 4.656773 5.075879 5.788091 3.409757 3.865868 2.147164 3.393217 1.084392 2.152760 10.866590 9.658067 12.807106 13.814469 12.275711 13.216589 13.451170 14.314552 12.076065 13.386537 11.791606 10.394767 9.986844 6.969792 7.872656 10.725129 4.590716 5.896025 4.949916 2.465322 4.292708 0.000000 12.234305 9.572997 10.587517 10.591934 11.302375 13.018259 11.799980 10.443980 13.611775 14.158541 12.793360 8.195549 11.022642 7.592234 7.600050 11.021024 5.382679 6.226148 6.223902 3.899583 3.399570 3.399585 2.154754 2.154728 1.084030 11.694744 10.204938 13.835097 14.584222 13.048342 13.961369 14.445722 15.056660 12.450781 13.783856 12.170074 11.660921 11.280454 8.331701 8.304892 11.292287 5.978619 5.975217 4.290869 4.290622 2.483893 2.483847 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5562817 0.0894342 0.0858488 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.1906988953 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 -0.0539443050 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.1425706736 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 -0.0534947808 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2128.0112535276 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 -0.0540091222 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.0634873963 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 -0.0538734347 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2126.2083253224 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 -0.0539507944 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2126.1299264295 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 -0.0539184738 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.9861919011 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 -0.0539200606 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2126.0672077829 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 -0.0539290345 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.9594177493 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 -0.0539222214 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.8993719059 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 -0.0539214791 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.8463602372 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 -0.0539198251 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.8037073578 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 -0.0539169932 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.7658268456 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 -0.0539152350 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= 1.92D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.79D-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 -1090.34573996407 -1090.59987618737 -0.254136223304 -1090.94398298592 -0.344106798550 -1090.69143730906 0.252545676863 -1090.98721155897 -0.295774249909 -1091.00924040859 -0.022028849618 -1091.00943907885 -0.000198670263 -1091.00944580899 -0.000006730142 -1091.00944658227 -0.000000773273 -1091.00944675385 -0.000000171582 -1091.00944676405 -0.000000010201 -1091.00944676543 -0.000000001379 -1091.00944676542 0.000000000011 -1091.00944676542 -0.000000000001 -1091.00944676542 -0.000000000005 -1091.00944677 15 1.086993388801e+03 -6.817988113158e+03 2.500374701878e+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. 2.64812138e-01 -1.06244789e+00 4.28089074e-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 -0.004116583 -0.003132503 -0.010813294 -0.005729215 -0.009973473 -0.005119921 -0.000065093 -0.010433799 -0.000241247 0.002430196 0.006371158 0.018074873 -0.001985825 0.008956831 -0.012220550 -0.001662868 0.000481824 0.001500791 0.001540125 -0.000112027 0.011313682 -0.003533514 0.000331400 0.008730254 -0.002145007 0.004447033 -0.003182237 -0.003671286 -0.003805985 0.000421350 0.001245810 0.002683910 0.004868962 0.007269605 0.001046933 0.000543981 -0.001171489 -0.012000469 -0.012461084 -0.000979584 -0.004399318 -0.002792569 -0.003119567 0.004798981 0.003025857 -0.000438690 0.017297847 0.001681726 0.002401047 0.000575946 0.000339310 0.002380058 -0.004368737 -0.002756097 0.001056151 0.004753658 0.002944402 -0.002741807 -0.000423662 -0.000196509 -0.002141658 0.001216937 0.005260699 -0.000995739 -0.001805179 -0.005414075 0.001921965 0.001808982 0.004586195 0.002917333 -0.000967795 -0.004297466 0.005623215 0.000930042 0.000344227 0.000753746 0.000280357 -0.002162544 0.000124709 -0.000531903 -0.001456016 0.001070691 -0.001569140 -0.001233029 -0.001381453 0.000235612 0.001010508 0.001862774 0.000456437 -0.000108188 0.001026201 -0.001102519 0.000957518 0.000834124 -0.000215282 -0.001986174 -0.001280910 0.000870034 0.000821184 0.000904084 -0.001475233 0.000450495 -0.001749870 0.000154392 0.000339280 0.000922895 0.000782241 -0.000857900 0.002246842 -0.000912842 -0.001068523 -0.000104985 -0.001453119 0.001344690 -0.001598144 -0.000369030 -0.000113948 -0.001109879 -0.000636019 -0.000540794 -0.000011345 0.000600616 0.000251567 0.000814518 -0.000473990 -0.000417399 0.000492044 0.000775077 0.000474119 -0.000780044 0.000188081 0.000676535 -0.000592889 -0.000413121 -0.000748055 0.000706224 0.000484362 0.001429385 0.000986714 -0.000206230 -0.001313578 0.001576371 0.000252688 0.000109604 0.018074873 0.004053925 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.01257262668 -1091.01258570094 -0.000013074262 -1091.01258553882 0.000000162117 -1091.01258597994 -0.000000441112 -1091.01258598894 -0.000000009000 -1091.01258599267 -0.000000003731 -1091.01258599314 -0.000000000477 -1091.01258599329 -0.000000000141 -1091.01258599318 0.000000000101 -1091.01258599 9 1.086337427741e+03 -6.789703933487e+03 2.486642008142e+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) PT78366.600S Wed Jul 7 11:22:19 2021 3.50752302e-01 -1.01440364e+00 4.64885458e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.012586 8.95E-9 7.144E-6 3.2458584,-1.8734925,-1.3723659,3.7532989,-5.820162,7.2011162 C01 [X(C20H23N3O2)] 0.3568239 -0.8879034 0.672655 -0.000002366 -0.000002863 -0.000030560 0.000001093 -0.000000552 -0.000000316 -0.000004657 -0.000035963 -0.000007762 -0.000000098 0.000021367 0.000003853 -0.000004411 0.000001697 -0.000013292 0.000005172 -0.000008216 -0.000010767 0.000011533 0.000018195 0.000037440 -0.000004628 0.000011651 -0.000001267 0.000005789 -0.000007999 0.000007049 0.000009796 0.000011101 -0.000000418 -0.000004322 0.000000727 -0.000008640 -0.000004355 0.000001998 0.000003063 0.000000328 0.000011392 0.000009532 -0.000002161 -0.000001923 0.000002635 -0.000015155 -0.000004424 -0.000005464 0.000004865 -0.000017009 0.000005339 -0.000002233 0.000003042 0.000001514 0.000002458 -0.000003243 -0.000000045 0.000010934 0.000001992 -0.000001649 0.000003292 0.000000398 0.000000470 -0.000004260 -0.000002327 -0.000000114 -0.000006333 0.000000910 0.000000580 0.000001920 0.000001048 0.000002773 0.000003653 -0.000000432 -0.000002120 0.000001642 -0.000000063 0.000000132 -0.000000227 0.000000587 -0.000003361 0.000002326 0.000000898 0.000004387 -0.000001584 0.000001811 -0.000002490 -0.000003161 0.000003732 -0.000000105 -0.000002848 0.000002833 -0.000002759 -0.000001029 -0.000003301 0.000001925 -0.000003453 -0.000003324 -0.000001486 -0.000003198 -0.000001054 -0.000000440 0.000002631 0.000000033 0.000004706 -0.000001007 -0.000000561 -0.000000157 0.000005476 0.000000236 0.000000400 -0.000006953 -0.000006704 0.000007767 0.000000624 0.000007038 -0.000004762 0.000002102 -0.000001631 0.000000174 0.000004095 0.000001044 0.000004162 -0.000000380 0.000000208 -0.000001912 0.000000498 -0.000001512 -0.000000495 0.000000782 0.000000805 0.000001672 -0.000001421 0.000001080 0.000001024 -0.000000665 -0.000002151 -0.000000782 -0.000000560 0.000000681 0.000000449 -0.000000265 -0.000001190 -0.000000093 0.000000721 -0.000000065 0.000000211 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-CIBELES07 PAULAPLA Optimization bitertanol_RR CONF3 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 CONF3 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/CONF3/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 1.4251 0.9637 1.4181 1.382 1.3621 1.456 1.3533 1.3217 1.3199 1.3627 1.5506 1.5411 1.5431 1.5399 1.5412 1.0993 1.0906 1.0908 1.0937 1.0899 1.0949 1.0914 1.0933 1.0956 1.0931 1.0926 1.3958 1.394 1.0767 1.3871 1.0834 1.3947 1.0811 1.0792 1.4041 1.3987 1.4831 1.0839 1.0839 1.4028 1.4028 1.3924 1.0842 1.3925 1.0843 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 48 107.6843 120.3878 120.3867 109.5745 130.0102 102.4126 103.0015 112.744 106.5991 109.7811 108.6408 109.802 109.1685 108.9503 109.8644 109.6442 117.1395 107.0334 103.9149 110.564 104.5431 111.2448 114.3596 105.8785 110.3667 111.0306 109.136 112.455 108.1204 108.6819 107.2577 111.2225 110.8742 110.1291 108.2999 107.8049 108.4057 111.5472 109.5986 111.9546 107.4406 108.6625 107.4522 115.1132 124.7685 120.1181 110.0797 122.6588 127.2535 119.9764 118.9235 121.0934 119.0868 121.6753 119.2109 114.931 121.7005 123.3676 117.613 121.1414 121.2453 121.2485 119.1414 119.5914 121.9553 118.5225 119.4938 120.8881 120.8995 118.2124 120.9107 119.4329 119.6409 120.9081 119.4585 119.6154 120.2548 119.6853 120.0572 120.2569 119.6834 120.0566 119.4569 120.2723 120.2708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -168.2237 62.2179 -51.389 72.6116 -163.8539 -44.7353 175.9679 -3.8474 -178.1358 0.1077 -126.5005 115.8367 -5.8979 55.6605 -62.0024 176.2631 0.0531 -178.9894 178.0747 -0.9678 -0.2378 -179.8934 -0.184 178.8032 0.2717 179.9209 -51.6875 73.7435 -170.1735 67.4312 -167.1378 -51.0548 -174.4487 -49.0177 67.0654 52.1269 171.2119 -69.8941 -65.7986 53.2864 172.1805 174.8764 -66.0386 52.8554 60.7757 -59.7938 -179.7725 -177.4672 61.9633 -58.0154 -57.7464 -178.3159 61.7054 -52.1187 -170.9771 69.8941 -176.6027 64.5389 -54.5899 64.3962 -54.4623 -173.5911 -56.7265 64.3245 -176.437 178.299 -60.65 58.5885 60.5163 -178.4327 -59.1941 -179.4518 -0.3827 0.3728 179.4419 179.2991 -2.6064 -0.5076 177.5869 -0.0133 178.4073 -179.0618 -0.6412 0.2941 178.346 -177.848 0.2039 -0.1983 -178.6119 179.9943 1.5807 0.0564 -177.9771 179.8636 1.8301 -139.2478 40.7591 40.9518 -139.0413 -179.9072 1.5313 0.086 -178.4754 -179.9643 1.5883 0.0424 -178.405 -0.1497 -179.5495 178.4088 -0.991 -0.108 -179.471 178.337 -1.026 0.0829 -179.9437 179.4804 -0.5462 0.0446 -179.9288 179.4053 -0.5681 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00243 0.00373 0.00421 0.00468 0.00620 0.00749 0.00864 0.00950 0.01303 0.01472 0.01607 0.01712 0.01730 0.01769 0.01804 0.02124 0.02190 0.02296 0.02307 0.02351 0.02454 0.02477 0.02606 0.02632 0.02787 0.02796 0.02867 0.02894 0.03341 0.03694 0.04296 0.04461 0.04568 0.04616 0.04619 0.04692 0.04757 0.04791 0.05101 0.05197 0.05653 0.05799 0.06819 0.06956 0.07205 0.07362 0.08202 0.10719 0.11009 0.11142 0.11567 0.11629 0.11828 0.11942 0.11969 0.12024 0.12115 0.12260 0.12604 0.12684 0.12908 0.13389 0.13859 0.14359 0.14702 0.14822 0.15618 0.15954 0.16569 0.17593 0.18051 0.18285 0.18464 0.18660 0.19367 0.19455 0.19485 0.19538 0.19591 0.20908 0.21302 0.22401 0.22878 0.23957 0.24439 0.25651 0.27064 0.27371 0.27547 0.28583 0.29696 0.29966 0.31040 0.31443 0.31648 0.32796 0.32885 0.33088 0.33225 0.33299 0.33472 0.33909 0.34042 0.34104 0.34264 0.34506 0.35114 0.35286 0.35497 0.35525 0.35617 0.35724 0.35744 0.35921 0.36025 0.36215 0.36328 0.36966 0.37603 0.38106 0.40353 0.41003 0.41195 0.41344 0.42765 0.44576 0.45682 0.45928 0.45959 0.46199 0.46604 0.50114 0.50380 0.51024 0.52584 0.58228 0.60247 Angle between quadratic step and forces= 72.39 degrees. 1 2 0.00048259 0.00000011 0.00000006 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 2.69307 1.82108 2.67990 2.61154 2.57392 2.75142 2.55742 2.49763 2.49424 2.57516 2.93018 2.91224 2.91598 2.90996 2.91254 2.07737 2.06085 2.06134 2.06677 2.05965 2.06914 2.06249 2.06601 2.07033 2.06574 2.06481 2.63760 2.63436 2.03465 2.62121 2.04738 2.63567 2.04302 2.03940 2.65342 2.64312 2.80265 2.04827 2.04830 2.65091 2.65091 2.63132 2.04893 2.63135 2.04896 2.63479 2.04921 2.63477 2.04920 2.04852 1.87945 2.10116 2.10115 1.91244 2.26911 1.78744 1.79772 1.96775 1.86051 1.91604 1.89614 1.91641 1.90535 1.90154 1.91750 1.91365 2.04447 1.86809 1.81366 1.92971 1.82462 1.94159 1.99595 1.84793 1.92626 1.93785 1.90478 1.96271 1.88706 1.89686 1.87200 1.94120 1.93512 1.92211 1.89019 1.88155 1.89204 1.94687 1.91286 1.95398 1.87519 1.89652 1.87540 2.00910 2.17762 2.09646 1.92125 2.14080 2.22099 2.09398 2.07561 2.11348 2.07846 2.12363 2.08062 2.00592 2.12407 2.15317 2.05273 2.11432 2.11613 2.11619 2.07941 2.08726 2.12852 2.06861 2.08556 2.10990 2.11009 2.06320 2.11029 2.08450 2.08813 2.11024 2.08494 2.08768 2.09884 2.08890 2.09539 2.09888 2.08887 2.09538 2.08492 2.09915 2.09912 -2.93606 1.08591 -0.89691 1.26731 -2.85979 -0.78078 3.07122 -0.06715 -3.10906 0.00188 -2.20785 2.02173 -0.10294 0.97146 -1.08215 3.07637 0.00093 -3.12395 3.10799 -0.01689 -0.00415 -3.13973 -0.00321 3.12071 0.00474 3.14021 -0.90212 1.28707 -2.97009 1.17690 -2.91710 -0.89107 -3.04470 -0.85552 1.17051 0.90979 2.98821 -1.21988 -1.14840 0.93002 3.00512 3.05217 -1.15259 0.92250 1.06074 -1.04360 -3.13762 -3.09739 1.08146 -1.01256 -1.00786 -3.11220 1.07696 -0.90964 -2.98411 1.21988 -3.08230 1.12642 -0.95277 1.12393 -0.95055 -3.02974 -0.99006 1.12267 -3.07941 3.11190 -1.05854 1.02256 1.05621 -3.11424 -1.03313 -3.13202 -0.00668 0.00651 3.13185 3.12936 -0.04549 -0.00886 3.09948 -0.00023 3.11379 -3.12522 -0.01119 0.00513 3.11272 -3.10403 0.00356 -0.00346 -3.11737 3.14149 0.02759 0.00098 -3.10629 3.13921 0.03194 -2.43033 0.71138 0.71474 -2.42673 -3.13997 0.02673 0.00150 -3.11498 -3.14097 0.02772 0.00074 -3.11375 -0.00261 -3.13373 3.11382 -0.01730 -0.00188 -3.13236 3.11257 -0.01791 0.00145 -3.14061 3.13252 -0.00953 0.00078 -3.14035 3.13121 -0.00992 0.00003 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -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 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -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 0.00001 -0.00001 -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 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 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0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00004 0.00004 -0.00007 0.00001 0.00001 -0.00002 -0.00000 0.00004 -0.00004 0.00003 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00115 0.00114 0.00114 0.00043 0.00044 0.00043 -0.00044 -0.00046 0.00001 -0.00000 0.00017 0.00014 0.00015 0.00019 0.00016 0.00018 -0.00001 -0.00003 -0.00003 -0.00005 0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00001 -0.00001 0.00006 0.00001 -0.00001 0.00006 0.00012 0.00012 0.00011 0.00008 0.00008 0.00007 0.00009 0.00009 0.00008 0.00001 -0.00000 0.00001 0.00005 0.00004 0.00006 0.00002 0.00001 0.00003 -0.00010 -0.00010 -0.00013 -0.00011 -0.00011 -0.00014 -0.00009 -0.00009 -0.00012 -0.00022 -0.00016 -0.00019 -0.00020 -0.00014 -0.00017 -0.00027 -0.00021 -0.00023 -0.00006 -0.00004 -0.00005 -0.00002 0.00005 0.00011 0.00003 0.00009 0.00002 0.00003 -0.00000 0.00000 0.00001 0.00004 -0.00005 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00006 -0.00003 -0.00005 0.00006 0.00007 0.00006 0.00007 0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00013 -0.00002 -0.00000 -0.00002 0.00008 -0.00004 0.00001 -0.00004 -0.00001 0.00001 -0.00007 -0.00001 -0.00002 -0.00000 -0.00006 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00008 -0.00004 0.00012 -0.00000 -0.00002 0.00003 0.00002 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00003 -0.00004 0.00004 0.00002 0.00003 0.00005 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00004 0.00004 -0.00007 0.00001 0.00001 -0.00002 -0.00000 0.00004 -0.00004 0.00003 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00115 0.00114 0.00114 0.00043 0.00044 0.00043 -0.00044 -0.00046 0.00001 -0.00000 0.00017 0.00014 0.00015 0.00019 0.00016 0.00018 -0.00001 -0.00003 -0.00003 -0.00005 0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00001 -0.00001 0.00006 0.00001 -0.00001 0.00006 0.00012 0.00012 0.00011 0.00008 0.00008 0.00007 0.00009 0.00009 0.00008 0.00001 -0.00000 0.00001 0.00005 0.00004 0.00006 0.00002 0.00001 0.00003 -0.00010 -0.00010 -0.00013 -0.00011 -0.00011 -0.00014 -0.00009 -0.00009 -0.00012 -0.00022 -0.00016 -0.00019 -0.00020 -0.00014 -0.00017 -0.00027 -0.00021 -0.00023 -0.00006 -0.00004 -0.00005 -0.00002 0.00005 0.00011 0.00003 0.00009 0.00002 0.00003 -0.00000 0.00000 0.00001 0.00004 -0.00005 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00006 -0.00003 -0.00005 0.00006 0.00007 0.00006 0.00007 0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 2.69320 1.82106 2.67989 2.61151 2.57399 2.75138 2.55743 2.49759 2.49423 2.57517 2.93010 2.91223 2.91596 2.90996 2.91248 2.07735 2.06086 2.06134 2.06679 2.05966 2.06915 2.06250 2.06601 2.07034 2.06575 2.06482 2.63762 2.63435 2.03464 2.62121 2.04739 2.63570 2.04302 2.03941 2.65343 2.64311 2.80264 2.04827 2.04831 2.65090 2.65090 2.63133 2.04893 2.63136 2.04896 2.63480 2.04921 2.63478 2.04920 2.04852 1.87942 2.10113 2.10107 1.91239 2.26922 1.78744 1.79769 1.96779 1.86052 1.91602 1.89613 1.91638 1.90535 1.90152 1.91747 1.91361 2.04451 1.86811 1.81369 1.92976 1.82462 1.94156 1.99593 1.84792 1.92627 1.93788 1.90479 1.96274 1.88704 1.89683 1.87197 1.94122 1.93514 1.92214 1.89017 1.88153 1.89200 1.94689 1.91286 1.95398 1.87518 1.89648 1.87542 2.00910 2.17763 2.09645 1.92129 2.14084 2.22092 2.09399 2.07562 2.11346 2.07846 2.12368 2.08058 2.00595 2.12407 2.15315 2.05274 2.11431 2.11613 2.11618 2.07941 2.08727 2.12852 2.06861 2.08556 2.10989 2.11008 2.06321 2.11028 2.08450 2.08813 2.11024 2.08494 2.08769 2.09884 2.08890 2.09540 2.09887 2.08887 2.09539 2.08492 2.09915 2.09912 -2.93490 1.08705 -0.89576 1.26775 -2.85935 -0.78035 3.07078 -0.06761 -3.10904 0.00188 -2.20768 2.02187 -0.10278 0.97165 -1.08198 3.07655 0.00092 -3.12398 3.10796 -0.01694 -0.00414 -3.13975 -0.00320 3.12074 0.00473 3.14022 -0.90213 1.28703 -2.97005 1.17691 -2.91712 -0.89101 -3.04469 -0.85553 1.17057 0.90990 2.98833 -1.21977 -1.14832 0.93010 3.00518 3.05226 -1.15250 0.92259 1.06074 -1.04360 -3.13761 -3.09733 1.08151 -1.01250 -1.00784 -3.11219 1.07699 -0.90974 -2.98422 1.21975 -3.08241 1.12630 -0.95292 1.12384 -0.95064 -3.02986 -0.99028 1.12251 -3.07959 3.11171 -1.05869 1.02240 1.05594 -3.11445 -1.03336 -3.13209 -0.00672 0.00646 3.13183 3.12941 -0.04538 -0.00883 3.09956 -0.00021 3.11382 -3.12522 -0.01119 0.00514 3.11276 -3.10408 0.00354 -0.00345 -3.11736 3.14151 0.02759 0.00095 -3.10635 3.13919 0.03189 -2.43027 0.71145 0.71480 -2.42666 -3.13996 0.02672 0.00151 -3.11500 -3.14098 0.02768 0.00074 -3.11378 -0.00262 -3.13374 3.11384 -0.01729 -0.00189 -3.13237 3.11259 -0.01789 0.00145 -3.14061 3.13253 -0.00953 0.00078 -3.14034 3.13122 -0.00990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.001745 0.000483 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.174760e-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 1.4251 0.9637 1.4181 1.382 1.3621 1.456 1.3533 1.3217 1.3199 1.3627 1.5506 1.5411 1.5431 1.5399 1.5412 1.0993 1.0906 1.0908 1.0937 1.0899 1.0949 1.0914 1.0933 1.0956 1.0931 1.0926 1.3958 1.394 1.0767 1.3871 1.0834 1.3947 1.0811 1.0792 1.4041 1.3987 1.4831 1.0839 1.0839 1.4028 1.4028 1.3924 1.0842 1.3925 1.0843 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 48 107.6843 120.3878 120.3867 109.5745 130.0102 102.4126 103.0015 112.744 106.5991 109.7811 108.6408 109.802 109.1685 108.9503 109.8644 109.6442 117.1395 107.0334 103.9149 110.564 104.5431 111.2448 114.3596 105.8785 110.3667 111.0306 109.136 112.455 108.1204 108.6819 107.2577 111.2225 110.8742 110.1291 108.2999 107.8049 108.4057 111.5472 109.5986 111.9546 107.4406 108.6625 107.4522 115.1132 124.7685 120.1181 110.0797 122.6588 127.2535 119.9764 118.9235 121.0934 119.0868 121.6753 119.2109 114.931 121.7005 123.3676 117.613 121.1414 121.2453 121.2485 119.1414 119.5914 121.9553 118.5225 119.4938 120.8881 120.8995 118.2124 120.9107 119.4329 119.6409 120.9081 119.4585 119.6154 120.2548 119.6853 120.0572 120.2569 119.6834 120.0566 119.4569 120.2723 120.2708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -168.2237 62.2179 -51.389 72.6116 -163.8539 -44.7353 175.9679 -3.8474 -178.1358 0.1077 -126.5005 115.8367 -5.8979 55.6605 -62.0024 176.2631 0.0531 -178.9894 178.0747 -0.9678 -0.2378 -179.8934 -0.184 178.8032 0.2717 179.9209 -51.6875 73.7435 -170.1735 67.4312 -167.1378 -51.0548 -174.4487 -49.0177 67.0654 52.1269 171.2119 -69.8941 -65.7986 53.2864 172.1805 174.8764 -66.0386 52.8554 60.7757 -59.7938 -179.7725 -177.4672 61.9633 -58.0154 -57.7464 -178.3159 61.7054 -52.1187 -170.9771 69.8941 -176.6027 64.5389 -54.5899 64.3962 -54.4623 -173.5911 -56.7265 64.3245 -176.437 178.299 -60.65 58.5885 60.5163 -178.4327 -59.1941 -179.4518 -0.3827 0.3728 179.4419 179.2991 -2.6064 -0.5076 177.5869 -0.0133 178.4073 -179.0618 -0.6412 0.2941 178.346 -177.848 0.2039 -0.1983 -178.6119 179.9943 1.5807 0.0564 -177.9771 179.8636 1.8301 -139.2478 40.7591 40.9518 -139.0413 -179.9072 1.5313 0.086 -178.4754 -179.9643 1.5883 0.0424 -178.405 -0.1497 -179.5495 178.4088 -0.991 -0.108 -179.471 178.337 -1.026 0.0829 -179.9437 179.4804 -0.5462 0.0446 -179.9288 179.4053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2125.7658268456 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 -0.0539152350 0.000000 2.708130 0.000000 2.985173 2.362532 0.000000 4.229044 3.461993 1.362059 0.000000 4.317711 4.223922 2.190927 2.263240 0.000000 2.422908 3.789355 3.160144 3.757208 4.689570 0.000000 1.425114 2.341850 2.519228 3.538623 4.370140 1.550582 0.000000 2.428803 1.418140 1.455989 2.445688 3.614621 2.638187 1.541247 0.000000 2.875654 4.509311 3.126736 3.550268 3.914947 1.541090 2.574289 3.305915 0.000000 2.914905 4.794135 4.604092 5.296312 6.048403 1.543071 2.480406 3.909297 2.505236 0.000000 3.772015 4.290998 3.568245 3.686396 5.239103 1.539883 2.528178 3.012208 2.520728 2.512511 0.000000 4.074123 1.381965 3.036093 3.800167 4.669045 5.007203 3.651655 2.429753 5.684267 6.089370 5.243519 0.000000 3.093485 3.043159 1.353330 2.218523 1.319895 3.850990 3.232884 2.546583 3.389631 5.146957 4.594797 3.712088 0.000000 4.799854 2.344194 4.300108 5.145625 5.724783 6.109175 4.635850 3.663804 6.836362 7.010889 6.462645 1.395759 4.740300 0.000000 5.024270 2.459760 3.142797 3.385184 4.609207 5.462567 4.365124 2.896447 6.027901 6.727913 5.371396 1.394042 3.978209 2.417475 0.000000 4.805714 4.343174 2.091883 1.321686 1.362715 4.573256 4.437862 3.487310 3.939663 6.065059 4.709781 4.644853 2.099624 5.876523 4.244126 0.000000 6.865180 4.191221 5.421786 5.732839 6.559953 7.713711 6.435020 5.116573 8.347651 8.832921 7.688042 2.812871 5.967981 2.432337 2.442647 6.382389 0.000000 6.168931 3.629566 5.327594 5.957661 6.571246 7.365016 5.940370 4.834243 8.068697 8.324107 7.568876 2.409729 5.760630 1.387082 2.788327 6.626500 1.404130 0.000000 6.346824 3.704310 4.456087 4.539932 5.637306 6.845869 5.735761 4.287951 7.405945 8.092685 6.671622 2.403963 5.159785 2.772485 1.394735 5.248490 1.398680 2.397589 0.000000 8.342791 5.673891 6.811778 6.995759 7.784143 9.166231 7.910839 6.575510 9.785300 10.294371 9.062796 4.295967 7.314258 3.792635 3.801947 7.562923 1.483097 2.514965 2.511544 0.000000 9.225634 6.521015 7.501531 7.481369 8.540991 9.748053 8.614126 7.246103 10.416065 10.904594 9.429315 5.157874 8.155995 4.871157 4.405775 8.115852 2.510679 3.696864 3.046675 1.402799 0.000000 9.054879 6.491650 7.688664 7.974652 8.447735 10.144029 8.808847 7.523881 10.695871 11.236595 10.187984 5.159421 7.994769 4.397429 4.880066 8.401763 2.510821 3.047037 3.692125 1.402800 2.407542 0.000000 10.593463 7.890970 8.845355 8.778450 9.768860 11.137835 10.004551 8.633006 11.788635 12.294966 10.795277 6.520203 9.450376 6.139479 5.778144 9.344384 3.792023 4.875345 4.401653 2.431779 1.392434 2.781567 0.000000 10.445066 7.866692 9.005267 9.203452 9.688522 11.486224 10.172740 8.867706 12.037076 12.590342 11.464231 6.521433 9.312334 5.770343 6.147914 9.594976 3.792113 4.402390 4.871311 2.431762 2.781519 1.392450 2.408303 0.000000 11.151954 8.489054 9.527951 9.568485 10.296905 11.944358 10.718089 9.366022 12.543580 13.082236 11.745306 7.111519 9.977200 6.524145 6.532264 10.027347 4.298650 5.166686 5.164327 2.815553 2.416448 2.416479 1.394270 1.394260 0.000000 2.071892 2.500816 3.393654 4.349225 5.383633 2.147415 1.099299 2.097329 3.487354 2.586388 2.783417 3.709270 4.213047 4.525748 4.520662 5.376867 6.390383 5.813068 5.810811 7.841215 8.498649 8.767526 9.880613 10.112601 10.620119 0.000000 3.370644 2.078757 2.044033 2.449251 4.197348 2.895805 2.175934 1.090555 3.730266 4.188445 2.678144 2.654202 3.351481 3.964432 2.711892 3.713230 5.023783 4.962901 4.041789 6.418395 6.890466 7.515577 8.274498 8.802172 9.142808 2.416882 0.000000 2.499355 4.580892 3.363532 4.046764 3.839814 2.184346 2.775794 3.614290 1.090812 2.799682 3.478126 5.822112 3.232642 6.841791 6.340207 4.231324 8.533728 8.121076 7.711132 9.985813 10.742344 10.780846 12.109887 12.144488 12.762015 3.731743 4.290389 0.000000 3.833291 5.554499 4.132285 4.344409 4.737296 2.162441 3.504062 4.308665 1.093690 2.669226 2.795243 6.718681 4.390404 7.890740 6.996161 4.660083 9.355403 9.115778 8.364233 10.781093 11.350545 11.729642 12.719631 13.059590 13.521522 4.280118 4.589827 1.768648 0.000000 3.352319 4.408392 2.540535 2.659860 3.080616 2.201366 2.933741 3.130122 1.089922 3.475065 2.738072 5.407007 2.817471 6.649883 5.537158 2.925415 7.906412 7.782246 6.867663 9.296133 9.882724 10.220542 11.229985 11.529108 11.995894 3.930826 3.472894 1.771847 1.758229 0.000000 3.335989 4.830722 5.083844 5.797227 6.774580 2.191616 2.728493 4.112803 3.473729 1.094942 2.747922 6.057012 5.780928 6.880562 6.740242 6.719168 8.709618 8.161536 8.047441 10.142912 10.704213 11.112825 12.081570 12.444830 12.894992 2.366569 4.247080 3.811401 3.682792 4.343192 0.000000 2.573791 4.915275 4.845639 5.720701 6.092960 2.184592 2.713579 4.229108 2.766010 1.091420 3.473130 6.279027 5.131554 7.071393 7.077831 6.347815 9.076130 8.434517 8.443756 10.554273 11.283663 11.389478 12.671877 12.766100 13.363467 2.900029 4.742213 2.616723 3.018182 3.803150 1.772163 0.000000 3.894521 5.780852 5.303414 5.804649 6.567760 2.176571 3.448594 4.768632 2.723104 1.093284 2.762994 7.046339 5.825767 8.033839 7.572153 6.499856 9.761444 9.326843 8.939361 11.212145 11.760939 12.195467 13.148972 13.539109 13.984872 3.612517 4.939775 3.137284 2.425529 3.702171 1.768119 1.771998 0.000000 4.079071 4.236504 4.077590 4.277660 5.988339 2.193334 2.725354 3.174317 3.487625 2.806466 1.095571 5.094449 5.220516 6.217484 5.261857 5.441683 7.424535 7.278636 6.489778 8.767313 9.071535 9.931169 10.426627 11.182701 11.412413 2.539898 2.646723 4.338290 3.806885 3.752141 2.594536 3.797358 3.183510 0.000000 4.577141 5.371280 4.477951 4.442620 5.905131 2.166904 3.474009 4.074753 2.788785 2.695117 1.093145 6.331722 5.401319 7.555716 6.407419 5.332592 8.741709 8.656245 7.685690 10.096013 10.406542 11.243374 11.758080 12.505180 12.746051 3.715831 3.742563 3.803251 2.618355 3.093202 3.000757 3.718128 2.491401 1.764408 0.000000 4.125088 4.156796 3.043576 2.823193 4.629962 2.196189 2.873297 2.792253 2.744048 3.480566 1.092650 4.913934 4.166962 6.236481 4.789908 3.887171 7.181240 7.235011 6.045507 8.508135 8.815986 9.661604 10.162155 10.904420 11.135943 3.304600 2.284750 3.739210 3.124489 2.508408 3.787910 4.339095 3.740894 1.777715 1.762184 0.000000 0.963674 2.334293 3.291622 4.621439 4.662330 3.250326 1.947815 2.593852 3.812373 3.678231 4.462799 3.628344 3.361285 4.118234 4.765930 5.217225 6.337922 5.499412 5.998409 7.796361 8.758043 8.423664 10.103020 9.814365 10.584042 2.255168 3.565898 3.424709 4.790416 4.190803 3.891697 3.303811 4.716027 4.601428 5.349926 4.765232 0.000000 2.646974 3.027621 2.136208 3.241951 2.149863 4.055378 3.244268 2.878069 3.662322 5.122157 5.071329 3.837857 1.076690 4.624680 4.429991 3.156451 6.181312 5.737646 5.586247 7.547172 8.520729 8.099487 9.808747 9.445648 10.230257 4.167806 3.871519 3.209763 4.688947 3.375816 5.741630 4.890762 5.887326 5.632606 5.892242 4.843084 2.761908 0.000000 4.508896 2.524532 4.692740 5.728892 6.104596 6.126359 4.586184 3.940523 6.893043 6.831290 6.678534 2.141190 4.994452 1.083429 3.391263 6.429536 3.418263 2.156390 3.855745 4.669778 5.798644 5.088631 7.010407 6.434734 7.289001 4.390894 4.415501 6.770480 7.947333 6.858732 6.665212 6.753052 7.898862 6.419534 7.757505 6.613978 3.686370 4.654408 0.000000 4.970234 2.758623 2.632439 2.513439 4.100031 4.987099 4.148424 2.630432 5.439695 6.369411 4.725664 2.166790 3.641269 3.407447 1.081122 3.471971 3.409744 3.868760 2.141465 4.652381 5.066832 5.780875 6.409531 6.988424 7.263850 4.447587 2.238768 5.882643 6.336945 4.836054 6.473289 6.822818 7.106098 4.737267 5.698306 3.995003 4.920537 4.319431 4.296071 0.000000 5.847594 5.351753 3.132823 2.100142 2.153930 5.395731 5.422587 4.471631 4.663784 6.884918 5.349522 5.532100 3.140323 6.761791 4.936313 1.079205 6.981968 7.388447 5.781932 8.041859 8.475268 8.890988 9.631726 10.000944 10.343879 6.343817 4.545081 5.029233 5.217137 3.586970 7.560808 7.227858 7.206361 6.112257 5.839151 4.433723 6.290128 4.168799 7.388980 4.083059 0.000000 6.863970 4.479797 6.305759 7.003431 7.482987 8.231817 6.756885 5.771491 8.965286 9.088041 8.506417 3.386797 6.645587 2.136138 3.871978 7.632144 2.156270 1.083895 3.384657 2.726187 3.961623 2.818771 4.932042 4.070131 4.982059 6.556920 5.953654 8.948070 10.021920 8.736465 8.874874 9.126509 10.122213 8.172501 9.596415 8.236613 6.103545 6.504618 2.474518 4.952579 8.404990 0.000000 7.144047 4.587617 4.937353 4.721562 5.935566 7.391860 6.436730 4.939944 7.871221 8.714691 7.048560 3.379142 5.670272 3.855992 2.136332 5.357418 2.150341 3.384806 1.083915 2.721257 2.818795 3.954438 4.069446 4.925689 4.978472 6.565368 4.550020 8.264575 8.768549 7.227178 8.701332 9.146073 9.485119 6.902470 7.995617 6.301533 6.889019 6.240323 4.939236 2.439941 5.699135 4.288657 0.000000 8.948839 6.265203 7.140530 7.013907 8.324264 9.218034 8.190826 6.829040 9.935881 10.381228 8.755554 4.965743 7.942432 4.921183 4.066011 7.755309 2.717052 3.954961 2.814403 2.153663 1.084247 3.392215 2.146575 3.865534 3.395667 8.047430 6.331063 10.359308 10.816994 9.400614 10.154563 10.850336 11.184989 8.359979 9.689714 8.125148 8.564249 8.399156 5.898382 4.578908 8.085355 4.418433 2.424260 0.000000 8.632614 6.211811 7.473422 7.905230 8.127958 9.948603 8.552825 7.341268 10.443705 10.997285 10.156121 4.969090 7.626836 4.059119 4.930064 8.255315 2.717751 2.813140 3.949270 2.153950 3.392387 1.084261 3.865567 2.146329 3.395515 8.553268 7.489469 10.421611 11.506509 10.010734 10.916746 11.049033 11.987309 9.953065 11.230425 9.682274 7.947298 7.605557 4.600090 5.884697 8.816668 2.420423 4.409583 4.291864 0.000000 11.317498 8.615020 9.477410 9.297709 10.439083 11.677255 10.627049 9.252824 12.354405 12.841618 11.205538 7.268545 10.166107 6.998134 6.423106 9.899341 4.656650 5.792869 5.076209 3.409786 2.147172 3.865925 1.084396 3.393227 2.152779 10.477364 8.788310 12.751258 13.239894 11.775192 12.599250 13.290564 13.650599 10.802431 12.120836 10.545937 10.875785 10.596231 7.894497 6.943123 10.113895 5.903647 4.592034 2.465747 4.949954 0.000000 11.068840 8.575524 9.738324 9.998152 10.297645 12.263382 10.908019 9.639188 12.771624 13.342756 12.332376 7.270499 9.931455 6.416088 7.006247 10.310549 4.656773 5.075879 5.788091 3.409757 3.865868 2.147164 3.393217 1.084392 2.152760 10.866590 9.658067 12.807106 13.814469 12.275711 13.216589 13.451170 14.314552 12.076065 13.386537 11.791606 10.394767 9.986844 6.969792 7.872656 10.725129 4.590716 5.896025 4.949916 2.465322 4.292708 0.000000 12.234305 9.572997 10.587517 10.591934 11.302375 13.018259 11.799980 10.443980 13.611775 14.158541 12.793360 8.195549 11.022642 7.592234 7.600050 11.021024 5.382679 6.226148 6.223902 3.899583 3.399570 3.399585 2.154754 2.154728 1.084030 11.694744 10.204938 13.835097 14.584222 13.048342 13.961369 14.445722 15.056660 12.450781 13.783856 12.170074 11.660921 11.280454 8.331701 8.304892 11.292287 5.978619 5.975217 4.290869 4.290622 2.483893 2.483847 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5562817 0.0894342 0.0858488 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= 1.92D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.79D-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 -1091.01258599312 -1091.01258599 1 1.086337428717e+03 -6.789703929698e+03 2.486642003377e+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 70.86% 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= 7.06D+01 1.64D+00. 144 vectors produced by pass 2 Test12= 5.35D-14 1.00D-09 XBig12= 6.49D-01 6.49D-02. 144 vectors produced by pass 3 Test12= 5.35D-14 1.00D-09 XBig12= 2.56D-03 4.06D-03. 144 vectors produced by pass 4 Test12= 5.35D-14 1.00D-09 XBig12= 5.78D-06 1.77D-04. 127 vectors produced by pass 5 Test12= 5.35D-14 1.00D-09 XBig12= 7.89D-09 6.95D-06. 42 vectors produced by pass 6 Test12= 5.35D-14 1.00D-09 XBig12= 1.14D-11 2.46D-07. 3 vectors produced by pass 7 Test12= 5.35D-14 1.00D-09 XBig12= 1.66D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 892 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.868 8.095 214.825 2.836 14.970 225.572 455.538 10.184 341.420 8.093 41.944 396.312 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78628.600S Wed Jul 7 12:44:17 2021 3.50750661e-01 -1.01440156e+00 4.64885638e-01 3.63868032e+02 8.09545549e+00 2.14824659e+02 2.83564158e+00 1.49703541e+01 2.25572199e+02 -4.4423 -2.5701 -1.2452 -0.0009 -0.0006 0.0006 15.2320 31.2769 47.0193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2056 31.2769 47.0176 60.0553 64.5919 79.4191 82.0273 91.9318 109.2292 132.3363 168.4771 188.1246 214.7523 233.0556 246.5915 265.1152 288.8797 297.5558 305.8076 323.1491 334.0441 338.9884 356.9867 378.1689 403.1882 415.2416 416.4796 427.1550 434.4211 469.9436 515.7747 535.9683 561.5117 574.7105 604.6759 632.5263 641.2668 654.1736 689.5453 711.4831 714.2934 720.8541 734.9624 776.5507 777.8493 823.7442 834.6348 853.8435 856.0529 866.6263 869.9503 903.9274 904.5383 931.4932 946.0935 949.1125 965.5352 970.2127 976.7613 980.0587 986.1970 993.2184 1003.8377 1013.1967 1020.5959 1034.0934 1039.3991 1041.3809 1053.7706 1064.5204 1071.9766 1108.0899 1112.7379 1152.1650 1158.6227 1191.4159 1196.9736 1209.4709 1214.8705 1220.4812 1224.0351 1237.0583 1248.0979 1268.0277 1299.2037 1307.2795 1308.3653 1311.9142 1326.2604 1346.8883 1353.4965 1358.9498 1365.4589 1395.9595 1402.4704 1405.0257 1408.4077 1415.7265 1442.8517 1445.6930 1460.3887 1479.1158 1487.5325 1495.3023 1498.1530 1516.7490 1519.4596 1520.5458 1533.9200 1536.5105 1549.3800 1606.0560 1621.8021 1641.7513 1649.9392 2985.7916 3013.9469 3020.8714 3039.4062 3077.3855 3082.8948 3093.1204 3101.0888 3102.1481 3109.7463 3132.1971 3157.4653 3163.0169 3171.4535 3173.8443 3176.1700 3180.0580 3189.0128 3190.9629 3208.4865 3247.0515 3279.3687 3820.4224 5.3199 3.9818 4.3755 4.5765 4.3755 4.5693 3.8720 4.4128 4.6308 5.1831 5.7711 5.8115 4.0046 3.8513 1.2613 1.4882 2.0658 3.2111 2.1850 1.7746 3.4561 3.2026 5.4328 2.3709 2.0221 2.7992 1.2817 3.2161 4.6051 2.8291 3.3919 3.2067 2.4641 5.5002 5.8902 6.4072 4.2605 6.5830 3.4685 1.7469 5.0483 5.3657 3.3231 3.7826 2.1139 3.6252 1.3354 1.7153 1.2838 2.0847 2.2795 1.4513 2.6388 1.4288 1.7544 1.7035 1.4262 3.5796 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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/CONF3/opt-b #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 CONF3 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 2125.7658268456 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 -0.0539152350 0.000000 2.708130 0.000000 2.985173 2.362532 0.000000 4.229044 3.461993 1.362059 0.000000 4.317711 4.223922 2.190927 2.263240 0.000000 2.422908 3.789355 3.160144 3.757208 4.689570 0.000000 1.425114 2.341850 2.519228 3.538623 4.370140 1.550582 0.000000 2.428803 1.418140 1.455989 2.445688 3.614621 2.638187 1.541247 0.000000 2.875654 4.509311 3.126736 3.550268 3.914947 1.541090 2.574289 3.305915 0.000000 2.914905 4.794135 4.604092 5.296312 6.048403 1.543071 2.480406 3.909297 2.505236 0.000000 3.772015 4.290998 3.568245 3.686396 5.239103 1.539883 2.528178 3.012208 2.520728 2.512511 0.000000 4.074123 1.381965 3.036093 3.800167 4.669045 5.007203 3.651655 2.429753 5.684267 6.089370 5.243519 0.000000 3.093485 3.043159 1.353330 2.218523 1.319895 3.850990 3.232884 2.546583 3.389631 5.146957 4.594797 3.712088 0.000000 4.799854 2.344194 4.300108 5.145625 5.724783 6.109175 4.635850 3.663804 6.836362 7.010889 6.462645 1.395759 4.740300 0.000000 5.024270 2.459760 3.142797 3.385184 4.609207 5.462567 4.365124 2.896447 6.027901 6.727913 5.371396 1.394042 3.978209 2.417475 0.000000 4.805714 4.343174 2.091883 1.321686 1.362715 4.573256 4.437862 3.487310 3.939663 6.065059 4.709781 4.644853 2.099624 5.876523 4.244126 0.000000 6.865180 4.191221 5.421786 5.732839 6.559953 7.713711 6.435020 5.116573 8.347651 8.832921 7.688042 2.812871 5.967981 2.432337 2.442647 6.382389 0.000000 6.168931 3.629566 5.327594 5.957661 6.571246 7.365016 5.940370 4.834243 8.068697 8.324107 7.568876 2.409729 5.760630 1.387082 2.788327 6.626500 1.404130 0.000000 6.346824 3.704310 4.456087 4.539932 5.637306 6.845869 5.735761 4.287951 7.405945 8.092685 6.671622 2.403963 5.159785 2.772485 1.394735 5.248490 1.398680 2.397589 0.000000 8.342791 5.673891 6.811778 6.995759 7.784143 9.166231 7.910839 6.575510 9.785300 10.294371 9.062796 4.295967 7.314258 3.792635 3.801947 7.562923 1.483097 2.514965 2.511544 0.000000 9.225634 6.521015 7.501531 7.481369 8.540991 9.748053 8.614126 7.246103 10.416065 10.904594 9.429315 5.157874 8.155995 4.871157 4.405775 8.115852 2.510679 3.696864 3.046675 1.402799 0.000000 9.054879 6.491650 7.688664 7.974652 8.447735 10.144029 8.808847 7.523881 10.695871 11.236595 10.187984 5.159421 7.994769 4.397429 4.880066 8.401763 2.510821 3.047037 3.692125 1.402800 2.407542 0.000000 10.593463 7.890970 8.845355 8.778450 9.768860 11.137835 10.004551 8.633006 11.788635 12.294966 10.795277 6.520203 9.450376 6.139479 5.778144 9.344384 3.792023 4.875345 4.401653 2.431779 1.392434 2.781567 0.000000 10.445066 7.866692 9.005267 9.203452 9.688522 11.486224 10.172740 8.867706 12.037076 12.590342 11.464231 6.521433 9.312334 5.770343 6.147914 9.594976 3.792113 4.402390 4.871311 2.431762 2.781519 1.392450 2.408303 0.000000 11.151954 8.489054 9.527951 9.568485 10.296905 11.944358 10.718089 9.366022 12.543580 13.082236 11.745306 7.111519 9.977200 6.524145 6.532264 10.027347 4.298650 5.166686 5.164327 2.815553 2.416448 2.416479 1.394270 1.394260 0.000000 2.071892 2.500816 3.393654 4.349225 5.383633 2.147415 1.099299 2.097329 3.487354 2.586388 2.783417 3.709270 4.213047 4.525748 4.520662 5.376867 6.390383 5.813068 5.810811 7.841215 8.498649 8.767526 9.880613 10.112601 10.620119 0.000000 3.370644 2.078757 2.044033 2.449251 4.197348 2.895805 2.175934 1.090555 3.730266 4.188445 2.678144 2.654202 3.351481 3.964432 2.711892 3.713230 5.023783 4.962901 4.041789 6.418395 6.890466 7.515577 8.274498 8.802172 9.142808 2.416882 0.000000 2.499355 4.580892 3.363532 4.046764 3.839814 2.184346 2.775794 3.614290 1.090812 2.799682 3.478126 5.822112 3.232642 6.841791 6.340207 4.231324 8.533728 8.121076 7.711132 9.985813 10.742344 10.780846 12.109887 12.144488 12.762015 3.731743 4.290389 0.000000 3.833291 5.554499 4.132285 4.344409 4.737296 2.162441 3.504062 4.308665 1.093690 2.669226 2.795243 6.718681 4.390404 7.890740 6.996161 4.660083 9.355403 9.115778 8.364233 10.781093 11.350545 11.729642 12.719631 13.059590 13.521522 4.280118 4.589827 1.768648 0.000000 3.352319 4.408392 2.540535 2.659860 3.080616 2.201366 2.933741 3.130122 1.089922 3.475065 2.738072 5.407007 2.817471 6.649883 5.537158 2.925415 7.906412 7.782246 6.867663 9.296133 9.882724 10.220542 11.229985 11.529108 11.995894 3.930826 3.472894 1.771847 1.758229 0.000000 3.335989 4.830722 5.083844 5.797227 6.774580 2.191616 2.728493 4.112803 3.473729 1.094942 2.747922 6.057012 5.780928 6.880562 6.740242 6.719168 8.709618 8.161536 8.047441 10.142912 10.704213 11.112825 12.081570 12.444830 12.894992 2.366569 4.247080 3.811401 3.682792 4.343192 0.000000 2.573791 4.915275 4.845639 5.720701 6.092960 2.184592 2.713579 4.229108 2.766010 1.091420 3.473130 6.279027 5.131554 7.071393 7.077831 6.347815 9.076130 8.434517 8.443756 10.554273 11.283663 11.389478 12.671877 12.766100 13.363467 2.900029 4.742213 2.616723 3.018182 3.803150 1.772163 0.000000 3.894521 5.780852 5.303414 5.804649 6.567760 2.176571 3.448594 4.768632 2.723104 1.093284 2.762994 7.046339 5.825767 8.033839 7.572153 6.499856 9.761444 9.326843 8.939361 11.212145 11.760939 12.195467 13.148972 13.539109 13.984872 3.612517 4.939775 3.137284 2.425529 3.702171 1.768119 1.771998 0.000000 4.079071 4.236504 4.077590 4.277660 5.988339 2.193334 2.725354 3.174317 3.487625 2.806466 1.095571 5.094449 5.220516 6.217484 5.261857 5.441683 7.424535 7.278636 6.489778 8.767313 9.071535 9.931169 10.426627 11.182701 11.412413 2.539898 2.646723 4.338290 3.806885 3.752141 2.594536 3.797358 3.183510 0.000000 4.577141 5.371280 4.477951 4.442620 5.905131 2.166904 3.474009 4.074753 2.788785 2.695117 1.093145 6.331722 5.401319 7.555716 6.407419 5.332592 8.741709 8.656245 7.685690 10.096013 10.406542 11.243374 11.758080 12.505180 12.746051 3.715831 3.742563 3.803251 2.618355 3.093202 3.000757 3.718128 2.491401 1.764408 0.000000 4.125088 4.156796 3.043576 2.823193 4.629962 2.196189 2.873297 2.792253 2.744048 3.480566 1.092650 4.913934 4.166962 6.236481 4.789908 3.887171 7.181240 7.235011 6.045507 8.508135 8.815986 9.661604 10.162155 10.904420 11.135943 3.304600 2.284750 3.739210 3.124489 2.508408 3.787910 4.339095 3.740894 1.777715 1.762184 0.000000 0.963674 2.334293 3.291622 4.621439 4.662330 3.250326 1.947815 2.593852 3.812373 3.678231 4.462799 3.628344 3.361285 4.118234 4.765930 5.217225 6.337922 5.499412 5.998409 7.796361 8.758043 8.423664 10.103020 9.814365 10.584042 2.255168 3.565898 3.424709 4.790416 4.190803 3.891697 3.303811 4.716027 4.601428 5.349926 4.765232 0.000000 2.646974 3.027621 2.136208 3.241951 2.149863 4.055378 3.244268 2.878069 3.662322 5.122157 5.071329 3.837857 1.076690 4.624680 4.429991 3.156451 6.181312 5.737646 5.586247 7.547172 8.520729 8.099487 9.808747 9.445648 10.230257 4.167806 3.871519 3.209763 4.688947 3.375816 5.741630 4.890762 5.887326 5.632606 5.892242 4.843084 2.761908 0.000000 4.508896 2.524532 4.692740 5.728892 6.104596 6.126359 4.586184 3.940523 6.893043 6.831290 6.678534 2.141190 4.994452 1.083429 3.391263 6.429536 3.418263 2.156390 3.855745 4.669778 5.798644 5.088631 7.010407 6.434734 7.289001 4.390894 4.415501 6.770480 7.947333 6.858732 6.665212 6.753052 7.898862 6.419534 7.757505 6.613978 3.686370 4.654408 0.000000 4.970234 2.758623 2.632439 2.513439 4.100031 4.987099 4.148424 2.630432 5.439695 6.369411 4.725664 2.166790 3.641269 3.407447 1.081122 3.471971 3.409744 3.868760 2.141465 4.652381 5.066832 5.780875 6.409531 6.988424 7.263850 4.447587 2.238768 5.882643 6.336945 4.836054 6.473289 6.822818 7.106098 4.737267 5.698306 3.995003 4.920537 4.319431 4.296071 0.000000 5.847594 5.351753 3.132823 2.100142 2.153930 5.395731 5.422587 4.471631 4.663784 6.884918 5.349522 5.532100 3.140323 6.761791 4.936313 1.079205 6.981968 7.388447 5.781932 8.041859 8.475268 8.890988 9.631726 10.000944 10.343879 6.343817 4.545081 5.029233 5.217137 3.586970 7.560808 7.227858 7.206361 6.112257 5.839151 4.433723 6.290128 4.168799 7.388980 4.083059 0.000000 6.863970 4.479797 6.305759 7.003431 7.482987 8.231817 6.756885 5.771491 8.965286 9.088041 8.506417 3.386797 6.645587 2.136138 3.871978 7.632144 2.156270 1.083895 3.384657 2.726187 3.961623 2.818771 4.932042 4.070131 4.982059 6.556920 5.953654 8.948070 10.021920 8.736465 8.874874 9.126509 10.122213 8.172501 9.596415 8.236613 6.103545 6.504618 2.474518 4.952579 8.404990 0.000000 7.144047 4.587617 4.937353 4.721562 5.935566 7.391860 6.436730 4.939944 7.871221 8.714691 7.048560 3.379142 5.670272 3.855992 2.136332 5.357418 2.150341 3.384806 1.083915 2.721257 2.818795 3.954438 4.069446 4.925689 4.978472 6.565368 4.550020 8.264575 8.768549 7.227178 8.701332 9.146073 9.485119 6.902470 7.995617 6.301533 6.889019 6.240323 4.939236 2.439941 5.699135 4.288657 0.000000 8.948839 6.265203 7.140530 7.013907 8.324264 9.218034 8.190826 6.829040 9.935881 10.381228 8.755554 4.965743 7.942432 4.921183 4.066011 7.755309 2.717052 3.954961 2.814403 2.153663 1.084247 3.392215 2.146575 3.865534 3.395667 8.047430 6.331063 10.359308 10.816994 9.400614 10.154563 10.850336 11.184989 8.359979 9.689714 8.125148 8.564249 8.399156 5.898382 4.578908 8.085355 4.418433 2.424260 0.000000 8.632614 6.211811 7.473422 7.905230 8.127958 9.948603 8.552825 7.341268 10.443705 10.997285 10.156121 4.969090 7.626836 4.059119 4.930064 8.255315 2.717751 2.813140 3.949270 2.153950 3.392387 1.084261 3.865567 2.146329 3.395515 8.553268 7.489469 10.421611 11.506509 10.010734 10.916746 11.049033 11.987309 9.953065 11.230425 9.682274 7.947298 7.605557 4.600090 5.884697 8.816668 2.420423 4.409583 4.291864 0.000000 11.317498 8.615020 9.477410 9.297709 10.439083 11.677255 10.627049 9.252824 12.354405 12.841618 11.205538 7.268545 10.166107 6.998134 6.423106 9.899341 4.656650 5.792869 5.076209 3.409786 2.147172 3.865925 1.084396 3.393227 2.152779 10.477364 8.788310 12.751258 13.239894 11.775192 12.599250 13.290564 13.650599 10.802431 12.120836 10.545937 10.875785 10.596231 7.894497 6.943123 10.113895 5.903647 4.592034 2.465747 4.949954 0.000000 11.068840 8.575524 9.738324 9.998152 10.297645 12.263382 10.908019 9.639188 12.771624 13.342756 12.332376 7.270499 9.931455 6.416088 7.006247 10.310549 4.656773 5.075879 5.788091 3.409757 3.865868 2.147164 3.393217 1.084392 2.152760 10.866590 9.658067 12.807106 13.814469 12.275711 13.216589 13.451170 14.314552 12.076065 13.386537 11.791606 10.394767 9.986844 6.969792 7.872656 10.725129 4.590716 5.896025 4.949916 2.465322 4.292708 0.000000 12.234305 9.572997 10.587517 10.591934 11.302375 13.018259 11.799980 10.443980 13.611775 14.158541 12.793360 8.195549 11.022642 7.592234 7.600050 11.021024 5.382679 6.226148 6.223902 3.899583 3.399570 3.399585 2.154754 2.154728 1.084030 11.694744 10.204938 13.835097 14.584222 13.048342 13.961369 14.445722 15.056660 12.450781 13.783856 12.170074 11.660921 11.280454 8.331701 8.304892 11.292287 5.978619 5.975217 4.290869 4.290622 2.483893 2.483847 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5562817 0.0894342 0.0858488 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= 1.92D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.79D-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= 704 703 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01258599320 -1091.01258599321 -0.000000000014 -1091.01258599 2 1.086337428032e+03 -6.789703924849e+03 2.486641999213e+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. PT820.100S Wed Jul 7 12:45:09 2021 GINC-CIBELES07 PAULAPLA 07-Jul-2021 0 Wavefunction bitertanol_RR CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.012586 RMSD=6.631e-09 Dipole=0.3568234,-0.8879027,0.6726547 Quadrupole=3.2458571,-1.873492,-1.3723651,3.7533035,-5.8201584,7.201114 PG=C01 [X(C20H23N3O2)] 0 -3.5980897198 -1.5893635657 -1.0838477566 0 -1.0430654939 -1.1208853339 -0.318115252 0 -2.174788297 0.9502536024 -0.4236827424 0 -2.0911691554 2.12860409 0.2543303471 0 -2.4983922602 2.4969665015 -1.9412865585 0 -4.5969275577 -0.5982129189 0.8885690214 0 -3.3126241616 -1.1925253329 0.2548000526 0 -2.0448533284 -0.3164857193 0.2822865694 0 -5.237304817 0.5005753658 0.0182014696 0 -5.5991219481 -1.7631467749 1.0285777161 0 -4.2764746086 -0.0362122063 2.2859613931 0 0.2929554126 -0.8000888986 -0.16990674 0 -2.4189868717 1.1962109528 -1.7318774983 0 1.1871783609 -1.7131372581 -0.7310234742 0 0.7702365991 0.3344923688 0.4845244917 0 -2.295136606 3.0203619583 -0.699619332 0 3.0651646347 -0.3667045896 0.0282846068 0 2.5534888841 -1.495900046 -0.631022159 0 2.1474058184 0.5345629621 0.577593401 0 4.5265272357 -0.1368407061 0.1339135135 0 5.095675087 0.3452681312 1.3219732394 0 5.3767641375 -0.3955033715 -0.951460902 0 6.467397248 0.5630651959 1.4210437318 0 6.7489256138 -0.180451187 -0.8522460238 0 7.3006881838 0.3003535656 0.3344909069 0 -3.0376612642 -2.0742431687 0.8509772812 0 -1.7828430649 -0.0601416616 1.3093929255 0 -5.390091188 0.1510643336 -1.0037419552 0 -6.2124232794 0.7662261804 0.4362097394 0 -4.6387138453 1.4109724201 -0.010008874 0 -5.203188764 -2.5507225761 1.6780840391 0 -5.8233498179 -2.2023880022 0.054931381 0 -6.5333945977 -1.4048182312 1.4690371732 0 -3.7649510699 -0.7772262554 2.9100741046 0 -5.2056216126 0.2347792212 2.794110557 0 -3.6578568776 0.8628742247 2.2326727348 0 -2.8565685439 -2.1195461806 -1.3964512206 0 -2.5404548257 0.4105430853 -2.457984939 0 0.795356724 -2.5929647312 -1.2272076391 0 0.1002628257 1.0773534798 0.8945451711 0 -2.2920683083 4.0800595296 -0.4953740662 0 3.2361282727 -2.2268029927 -1.0488897789 0 2.5081138016 1.4333010427 1.0644514546 0 4.46023581 0.5282758335 2.1812267639 0 4.9553230994 -0.7438615831 -1.8877596132 0 6.8872026287 0.9292422754 2.3514162057 0 7.3867338439 -0.3789075068 -1.7064838518 0 8.3687477078 0.4689460525 0.4116025771 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/CONF3/opt-b #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 CONF3 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 2125.7658268456 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 -0.0539152350 0.000000 2.708130 0.000000 2.985173 2.362532 0.000000 4.229044 3.461993 1.362059 0.000000 4.317711 4.223922 2.190927 2.263240 0.000000 2.422908 3.789355 3.160144 3.757208 4.689570 0.000000 1.425114 2.341850 2.519228 3.538623 4.370140 1.550582 0.000000 2.428803 1.418140 1.455989 2.445688 3.614621 2.638187 1.541247 0.000000 2.875654 4.509311 3.126736 3.550268 3.914947 1.541090 2.574289 3.305915 0.000000 2.914905 4.794135 4.604092 5.296312 6.048403 1.543071 2.480406 3.909297 2.505236 0.000000 3.772015 4.290998 3.568245 3.686396 5.239103 1.539883 2.528178 3.012208 2.520728 2.512511 0.000000 4.074123 1.381965 3.036093 3.800167 4.669045 5.007203 3.651655 2.429753 5.684267 6.089370 5.243519 0.000000 3.093485 3.043159 1.353330 2.218523 1.319895 3.850990 3.232884 2.546583 3.389631 5.146957 4.594797 3.712088 0.000000 4.799854 2.344194 4.300108 5.145625 5.724783 6.109175 4.635850 3.663804 6.836362 7.010889 6.462645 1.395759 4.740300 0.000000 5.024270 2.459760 3.142797 3.385184 4.609207 5.462567 4.365124 2.896447 6.027901 6.727913 5.371396 1.394042 3.978209 2.417475 0.000000 4.805714 4.343174 2.091883 1.321686 1.362715 4.573256 4.437862 3.487310 3.939663 6.065059 4.709781 4.644853 2.099624 5.876523 4.244126 0.000000 6.865180 4.191221 5.421786 5.732839 6.559953 7.713711 6.435020 5.116573 8.347651 8.832921 7.688042 2.812871 5.967981 2.432337 2.442647 6.382389 0.000000 6.168931 3.629566 5.327594 5.957661 6.571246 7.365016 5.940370 4.834243 8.068697 8.324107 7.568876 2.409729 5.760630 1.387082 2.788327 6.626500 1.404130 0.000000 6.346824 3.704310 4.456087 4.539932 5.637306 6.845869 5.735761 4.287951 7.405945 8.092685 6.671622 2.403963 5.159785 2.772485 1.394735 5.248490 1.398680 2.397589 0.000000 8.342791 5.673891 6.811778 6.995759 7.784143 9.166231 7.910839 6.575510 9.785300 10.294371 9.062796 4.295967 7.314258 3.792635 3.801947 7.562923 1.483097 2.514965 2.511544 0.000000 9.225634 6.521015 7.501531 7.481369 8.540991 9.748053 8.614126 7.246103 10.416065 10.904594 9.429315 5.157874 8.155995 4.871157 4.405775 8.115852 2.510679 3.696864 3.046675 1.402799 0.000000 9.054879 6.491650 7.688664 7.974652 8.447735 10.144029 8.808847 7.523881 10.695871 11.236595 10.187984 5.159421 7.994769 4.397429 4.880066 8.401763 2.510821 3.047037 3.692125 1.402800 2.407542 0.000000 10.593463 7.890970 8.845355 8.778450 9.768860 11.137835 10.004551 8.633006 11.788635 12.294966 10.795277 6.520203 9.450376 6.139479 5.778144 9.344384 3.792023 4.875345 4.401653 2.431779 1.392434 2.781567 0.000000 10.445066 7.866692 9.005267 9.203452 9.688522 11.486224 10.172740 8.867706 12.037076 12.590342 11.464231 6.521433 9.312334 5.770343 6.147914 9.594976 3.792113 4.402390 4.871311 2.431762 2.781519 1.392450 2.408303 0.000000 11.151954 8.489054 9.527951 9.568485 10.296905 11.944358 10.718089 9.366022 12.543580 13.082236 11.745306 7.111519 9.977200 6.524145 6.532264 10.027347 4.298650 5.166686 5.164327 2.815553 2.416448 2.416479 1.394270 1.394260 0.000000 2.071892 2.500816 3.393654 4.349225 5.383633 2.147415 1.099299 2.097329 3.487354 2.586388 2.783417 3.709270 4.213047 4.525748 4.520662 5.376867 6.390383 5.813068 5.810811 7.841215 8.498649 8.767526 9.880613 10.112601 10.620119 0.000000 3.370644 2.078757 2.044033 2.449251 4.197348 2.895805 2.175934 1.090555 3.730266 4.188445 2.678144 2.654202 3.351481 3.964432 2.711892 3.713230 5.023783 4.962901 4.041789 6.418395 6.890466 7.515577 8.274498 8.802172 9.142808 2.416882 0.000000 2.499355 4.580892 3.363532 4.046764 3.839814 2.184346 2.775794 3.614290 1.090812 2.799682 3.478126 5.822112 3.232642 6.841791 6.340207 4.231324 8.533728 8.121076 7.711132 9.985813 10.742344 10.780846 12.109887 12.144488 12.762015 3.731743 4.290389 0.000000 3.833291 5.554499 4.132285 4.344409 4.737296 2.162441 3.504062 4.308665 1.093690 2.669226 2.795243 6.718681 4.390404 7.890740 6.996161 4.660083 9.355403 9.115778 8.364233 10.781093 11.350545 11.729642 12.719631 13.059590 13.521522 4.280118 4.589827 1.768648 0.000000 3.352319 4.408392 2.540535 2.659860 3.080616 2.201366 2.933741 3.130122 1.089922 3.475065 2.738072 5.407007 2.817471 6.649883 5.537158 2.925415 7.906412 7.782246 6.867663 9.296133 9.882724 10.220542 11.229985 11.529108 11.995894 3.930826 3.472894 1.771847 1.758229 0.000000 3.335989 4.830722 5.083844 5.797227 6.774580 2.191616 2.728493 4.112803 3.473729 1.094942 2.747922 6.057012 5.780928 6.880562 6.740242 6.719168 8.709618 8.161536 8.047441 10.142912 10.704213 11.112825 12.081570 12.444830 12.894992 2.366569 4.247080 3.811401 3.682792 4.343192 0.000000 2.573791 4.915275 4.845639 5.720701 6.092960 2.184592 2.713579 4.229108 2.766010 1.091420 3.473130 6.279027 5.131554 7.071393 7.077831 6.347815 9.076130 8.434517 8.443756 10.554273 11.283663 11.389478 12.671877 12.766100 13.363467 2.900029 4.742213 2.616723 3.018182 3.803150 1.772163 0.000000 3.894521 5.780852 5.303414 5.804649 6.567760 2.176571 3.448594 4.768632 2.723104 1.093284 2.762994 7.046339 5.825767 8.033839 7.572153 6.499856 9.761444 9.326843 8.939361 11.212145 11.760939 12.195467 13.148972 13.539109 13.984872 3.612517 4.939775 3.137284 2.425529 3.702171 1.768119 1.771998 0.000000 4.079071 4.236504 4.077590 4.277660 5.988339 2.193334 2.725354 3.174317 3.487625 2.806466 1.095571 5.094449 5.220516 6.217484 5.261857 5.441683 7.424535 7.278636 6.489778 8.767313 9.071535 9.931169 10.426627 11.182701 11.412413 2.539898 2.646723 4.338290 3.806885 3.752141 2.594536 3.797358 3.183510 0.000000 4.577141 5.371280 4.477951 4.442620 5.905131 2.166904 3.474009 4.074753 2.788785 2.695117 1.093145 6.331722 5.401319 7.555716 6.407419 5.332592 8.741709 8.656245 7.685690 10.096013 10.406542 11.243374 11.758080 12.505180 12.746051 3.715831 3.742563 3.803251 2.618355 3.093202 3.000757 3.718128 2.491401 1.764408 0.000000 4.125088 4.156796 3.043576 2.823193 4.629962 2.196189 2.873297 2.792253 2.744048 3.480566 1.092650 4.913934 4.166962 6.236481 4.789908 3.887171 7.181240 7.235011 6.045507 8.508135 8.815986 9.661604 10.162155 10.904420 11.135943 3.304600 2.284750 3.739210 3.124489 2.508408 3.787910 4.339095 3.740894 1.777715 1.762184 0.000000 0.963674 2.334293 3.291622 4.621439 4.662330 3.250326 1.947815 2.593852 3.812373 3.678231 4.462799 3.628344 3.361285 4.118234 4.765930 5.217225 6.337922 5.499412 5.998409 7.796361 8.758043 8.423664 10.103020 9.814365 10.584042 2.255168 3.565898 3.424709 4.790416 4.190803 3.891697 3.303811 4.716027 4.601428 5.349926 4.765232 0.000000 2.646974 3.027621 2.136208 3.241951 2.149863 4.055378 3.244268 2.878069 3.662322 5.122157 5.071329 3.837857 1.076690 4.624680 4.429991 3.156451 6.181312 5.737646 5.586247 7.547172 8.520729 8.099487 9.808747 9.445648 10.230257 4.167806 3.871519 3.209763 4.688947 3.375816 5.741630 4.890762 5.887326 5.632606 5.892242 4.843084 2.761908 0.000000 4.508896 2.524532 4.692740 5.728892 6.104596 6.126359 4.586184 3.940523 6.893043 6.831290 6.678534 2.141190 4.994452 1.083429 3.391263 6.429536 3.418263 2.156390 3.855745 4.669778 5.798644 5.088631 7.010407 6.434734 7.289001 4.390894 4.415501 6.770480 7.947333 6.858732 6.665212 6.753052 7.898862 6.419534 7.757505 6.613978 3.686370 4.654408 0.000000 4.970234 2.758623 2.632439 2.513439 4.100031 4.987099 4.148424 2.630432 5.439695 6.369411 4.725664 2.166790 3.641269 3.407447 1.081122 3.471971 3.409744 3.868760 2.141465 4.652381 5.066832 5.780875 6.409531 6.988424 7.263850 4.447587 2.238768 5.882643 6.336945 4.836054 6.473289 6.822818 7.106098 4.737267 5.698306 3.995003 4.920537 4.319431 4.296071 0.000000 5.847594 5.351753 3.132823 2.100142 2.153930 5.395731 5.422587 4.471631 4.663784 6.884918 5.349522 5.532100 3.140323 6.761791 4.936313 1.079205 6.981968 7.388447 5.781932 8.041859 8.475268 8.890988 9.631726 10.000944 10.343879 6.343817 4.545081 5.029233 5.217137 3.586970 7.560808 7.227858 7.206361 6.112257 5.839151 4.433723 6.290128 4.168799 7.388980 4.083059 0.000000 6.863970 4.479797 6.305759 7.003431 7.482987 8.231817 6.756885 5.771491 8.965286 9.088041 8.506417 3.386797 6.645587 2.136138 3.871978 7.632144 2.156270 1.083895 3.384657 2.726187 3.961623 2.818771 4.932042 4.070131 4.982059 6.556920 5.953654 8.948070 10.021920 8.736465 8.874874 9.126509 10.122213 8.172501 9.596415 8.236613 6.103545 6.504618 2.474518 4.952579 8.404990 0.000000 7.144047 4.587617 4.937353 4.721562 5.935566 7.391860 6.436730 4.939944 7.871221 8.714691 7.048560 3.379142 5.670272 3.855992 2.136332 5.357418 2.150341 3.384806 1.083915 2.721257 2.818795 3.954438 4.069446 4.925689 4.978472 6.565368 4.550020 8.264575 8.768549 7.227178 8.701332 9.146073 9.485119 6.902470 7.995617 6.301533 6.889019 6.240323 4.939236 2.439941 5.699135 4.288657 0.000000 8.948839 6.265203 7.140530 7.013907 8.324264 9.218034 8.190826 6.829040 9.935881 10.381228 8.755554 4.965743 7.942432 4.921183 4.066011 7.755309 2.717052 3.954961 2.814403 2.153663 1.084247 3.392215 2.146575 3.865534 3.395667 8.047430 6.331063 10.359308 10.816994 9.400614 10.154563 10.850336 11.184989 8.359979 9.689714 8.125148 8.564249 8.399156 5.898382 4.578908 8.085355 4.418433 2.424260 0.000000 8.632614 6.211811 7.473422 7.905230 8.127958 9.948603 8.552825 7.341268 10.443705 10.997285 10.156121 4.969090 7.626836 4.059119 4.930064 8.255315 2.717751 2.813140 3.949270 2.153950 3.392387 1.084261 3.865567 2.146329 3.395515 8.553268 7.489469 10.421611 11.506509 10.010734 10.916746 11.049033 11.987309 9.953065 11.230425 9.682274 7.947298 7.605557 4.600090 5.884697 8.816668 2.420423 4.409583 4.291864 0.000000 11.317498 8.615020 9.477410 9.297709 10.439083 11.677255 10.627049 9.252824 12.354405 12.841618 11.205538 7.268545 10.166107 6.998134 6.423106 9.899341 4.656650 5.792869 5.076209 3.409786 2.147172 3.865925 1.084396 3.393227 2.152779 10.477364 8.788310 12.751258 13.239894 11.775192 12.599250 13.290564 13.650599 10.802431 12.120836 10.545937 10.875785 10.596231 7.894497 6.943123 10.113895 5.903647 4.592034 2.465747 4.949954 0.000000 11.068840 8.575524 9.738324 9.998152 10.297645 12.263382 10.908019 9.639188 12.771624 13.342756 12.332376 7.270499 9.931455 6.416088 7.006247 10.310549 4.656773 5.075879 5.788091 3.409757 3.865868 2.147164 3.393217 1.084392 2.152760 10.866590 9.658067 12.807106 13.814469 12.275711 13.216589 13.451170 14.314552 12.076065 13.386537 11.791606 10.394767 9.986844 6.969792 7.872656 10.725129 4.590716 5.896025 4.949916 2.465322 4.292708 0.000000 12.234305 9.572997 10.587517 10.591934 11.302375 13.018259 11.799980 10.443980 13.611775 14.158541 12.793360 8.195549 11.022642 7.592234 7.600050 11.021024 5.382679 6.226148 6.223902 3.899583 3.399570 3.399585 2.154754 2.154728 1.084030 11.694744 10.204938 13.835097 14.584222 13.048342 13.961369 14.445722 15.056660 12.450781 13.783856 12.170074 11.660921 11.280454 8.331701 8.304892 11.292287 5.978619 5.975217 4.290869 4.290622 2.483893 2.483847 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5562817 0.0894342 0.0858488 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= 1.92D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.79D-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= 704 703 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01258599319 -1091.01258599327 -0.000000000080 -1091.01258599 2 1.086337428032e+03 -6.789703924849e+03 2.486641999213e+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 4.7153 262.94 0.2469 0.000 88 91 -0.19703 90 91 0.46985 90 92 0.46765 -1090.83930285 2 Singlet-A 4.7511 260.96 0.3634 0.000 88 91 0.17349 90 91 0.51237 90 92 -0.43475 3 Singlet-A 4.8714 254.51 0.0027 0.000 89 91 0.36244 90 93 0.58637 4 Singlet-A 5.1486 240.81 0.0008 0.000 90 94 0.69449 5 Singlet-A 5.4201 228.75 0.0044 0.000 89 91 -0.12046 90 95 0.65182 90 96 -0.16080 6 Singlet-A 5.5367 223.93 0.0310 0.000 87 93 -0.25396 88 91 -0.10556 89 91 0.50835 90 93 -0.33505 90 95 0.15739 7 Singlet-A 5.6558 219.22 0.0028 0.000 87 91 0.12936 90 95 0.12109 90 96 0.63881 90 97 -0.18870 8 Singlet-A 5.6915 217.84 0.0031 0.000 87 91 0.45217 90 96 -0.20440 90 97 -0.31170 90 98 -0.34758 9 Singlet-A 5.7079 217.22 0.0385 0.000 87 92 -0.33435 88 91 0.52147 88 92 -0.10647 89 92 0.10666 90 92 0.22602 10 Singlet-A 5.7372 216.10 0.0038 0.000 89 92 0.68418 PT32071.300S Wed Jul 7 13:18:35 2021 GINC-CIBELES07 PAULAPLA 07-Jul-2021 0 Electronic spectrum bitertanol_RRCONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.012586 RMSD=6.633e-09 PG=C01 [X(C20H23N3O2)] 0 -3.5980897198 -1.5893635657 -1.0838477566 0 -1.0430654939 -1.1208853339 -0.318115252 0 -2.174788297 0.9502536024 -0.4236827424 0 -2.0911691554 2.12860409 0.2543303471 0 -2.4983922602 2.4969665015 -1.9412865585 0 -4.5969275577 -0.5982129189 0.8885690214 0 -3.3126241616 -1.1925253329 0.2548000526 0 -2.0448533284 -0.3164857193 0.2822865694 0 -5.237304817 0.5005753658 0.0182014696 0 -5.5991219481 -1.7631467749 1.0285777161 0 -4.2764746086 -0.0362122063 2.2859613931 0 0.2929554126 -0.8000888986 -0.16990674 0 -2.4189868717 1.1962109528 -1.7318774983 0 1.1871783609 -1.7131372581 -0.7310234742 0 0.7702365991 0.3344923688 0.4845244917 0 -2.295136606 3.0203619583 -0.699619332 0 3.0651646347 -0.3667045896 0.0282846068 0 2.5534888841 -1.495900046 -0.631022159 0 2.1474058184 0.5345629621 0.577593401 0 4.5265272357 -0.1368407061 0.1339135135 0 5.095675087 0.3452681312 1.3219732394 0 5.3767641375 -0.3955033715 -0.951460902 0 6.467397248 0.5630651959 1.4210437318 0 6.7489256138 -0.180451187 -0.8522460238 0 7.3006881838 0.3003535656 0.3344909069 0 -3.0376612642 -2.0742431687 0.8509772812 0 -1.7828430649 -0.0601416616 1.3093929255 0 -5.390091188 0.1510643336 -1.0037419552 0 -6.2124232794 0.7662261804 0.4362097394 0 -4.6387138453 1.4109724201 -0.010008874 0 -5.203188764 -2.5507225761 1.6780840391 0 -5.8233498179 -2.2023880022 0.054931381 0 -6.5333945977 -1.4048182312 1.4690371732 0 -3.7649510699 -0.7772262554 2.9100741046 0 -5.2056216126 0.2347792212 2.794110557 0 -3.6578568776 0.8628742247 2.2326727348 0 -2.8565685439 -2.1195461806 -1.3964512206 0 -2.5404548257 0.4105430853 -2.457984939 0 0.795356724 -2.5929647312 -1.2272076391 0 0.1002628257 1.0773534798 0.8945451711 0 -2.2920683083 4.0800595296 -0.4953740662 0 3.2361282727 -2.2268029927 -1.0488897789 0 2.5081138016 1.4333010427 1.0644514546 0 4.46023581 0.5282758335 2.1812267639 0 4.9553230994 -0.7438615831 -1.8877596132 0 6.8872026287 0.9292422754 2.3514162057 0 7.3867338439 -0.3789075068 -1.7064838518 0 8.3687477078 0.4689460525 0.4116025771 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/CONF3/opt-b #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 CONF3 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 2125.7658268456 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 -0.0539152350 0.000000 2.708130 0.000000 2.985173 2.362532 0.000000 4.229044 3.461993 1.362059 0.000000 4.317711 4.223922 2.190927 2.263240 0.000000 2.422908 3.789355 3.160144 3.757208 4.689570 0.000000 1.425114 2.341850 2.519228 3.538623 4.370140 1.550582 0.000000 2.428803 1.418140 1.455989 2.445688 3.614621 2.638187 1.541247 0.000000 2.875654 4.509311 3.126736 3.550268 3.914947 1.541090 2.574289 3.305915 0.000000 2.914905 4.794135 4.604092 5.296312 6.048403 1.543071 2.480406 3.909297 2.505236 0.000000 3.772015 4.290998 3.568245 3.686396 5.239103 1.539883 2.528178 3.012208 2.520728 2.512511 0.000000 4.074123 1.381965 3.036093 3.800167 4.669045 5.007203 3.651655 2.429753 5.684267 6.089370 5.243519 0.000000 3.093485 3.043159 1.353330 2.218523 1.319895 3.850990 3.232884 2.546583 3.389631 5.146957 4.594797 3.712088 0.000000 4.799854 2.344194 4.300108 5.145625 5.724783 6.109175 4.635850 3.663804 6.836362 7.010889 6.462645 1.395759 4.740300 0.000000 5.024270 2.459760 3.142797 3.385184 4.609207 5.462567 4.365124 2.896447 6.027901 6.727913 5.371396 1.394042 3.978209 2.417475 0.000000 4.805714 4.343174 2.091883 1.321686 1.362715 4.573256 4.437862 3.487310 3.939663 6.065059 4.709781 4.644853 2.099624 5.876523 4.244126 0.000000 6.865180 4.191221 5.421786 5.732839 6.559953 7.713711 6.435020 5.116573 8.347651 8.832921 7.688042 2.812871 5.967981 2.432337 2.442647 6.382389 0.000000 6.168931 3.629566 5.327594 5.957661 6.571246 7.365016 5.940370 4.834243 8.068697 8.324107 7.568876 2.409729 5.760630 1.387082 2.788327 6.626500 1.404130 0.000000 6.346824 3.704310 4.456087 4.539932 5.637306 6.845869 5.735761 4.287951 7.405945 8.092685 6.671622 2.403963 5.159785 2.772485 1.394735 5.248490 1.398680 2.397589 0.000000 8.342791 5.673891 6.811778 6.995759 7.784143 9.166231 7.910839 6.575510 9.785300 10.294371 9.062796 4.295967 7.314258 3.792635 3.801947 7.562923 1.483097 2.514965 2.511544 0.000000 9.225634 6.521015 7.501531 7.481369 8.540991 9.748053 8.614126 7.246103 10.416065 10.904594 9.429315 5.157874 8.155995 4.871157 4.405775 8.115852 2.510679 3.696864 3.046675 1.402799 0.000000 9.054879 6.491650 7.688664 7.974652 8.447735 10.144029 8.808847 7.523881 10.695871 11.236595 10.187984 5.159421 7.994769 4.397429 4.880066 8.401763 2.510821 3.047037 3.692125 1.402800 2.407542 0.000000 10.593463 7.890970 8.845355 8.778450 9.768860 11.137835 10.004551 8.633006 11.788635 12.294966 10.795277 6.520203 9.450376 6.139479 5.778144 9.344384 3.792023 4.875345 4.401653 2.431779 1.392434 2.781567 0.000000 10.445066 7.866692 9.005267 9.203452 9.688522 11.486224 10.172740 8.867706 12.037076 12.590342 11.464231 6.521433 9.312334 5.770343 6.147914 9.594976 3.792113 4.402390 4.871311 2.431762 2.781519 1.392450 2.408303 0.000000 11.151954 8.489054 9.527951 9.568485 10.296905 11.944358 10.718089 9.366022 12.543580 13.082236 11.745306 7.111519 9.977200 6.524145 6.532264 10.027347 4.298650 5.166686 5.164327 2.815553 2.416448 2.416479 1.394270 1.394260 0.000000 2.071892 2.500816 3.393654 4.349225 5.383633 2.147415 1.099299 2.097329 3.487354 2.586388 2.783417 3.709270 4.213047 4.525748 4.520662 5.376867 6.390383 5.813068 5.810811 7.841215 8.498649 8.767526 9.880613 10.112601 10.620119 0.000000 3.370644 2.078757 2.044033 2.449251 4.197348 2.895805 2.175934 1.090555 3.730266 4.188445 2.678144 2.654202 3.351481 3.964432 2.711892 3.713230 5.023783 4.962901 4.041789 6.418395 6.890466 7.515577 8.274498 8.802172 9.142808 2.416882 0.000000 2.499355 4.580892 3.363532 4.046764 3.839814 2.184346 2.775794 3.614290 1.090812 2.799682 3.478126 5.822112 3.232642 6.841791 6.340207 4.231324 8.533728 8.121076 7.711132 9.985813 10.742344 10.780846 12.109887 12.144488 12.762015 3.731743 4.290389 0.000000 3.833291 5.554499 4.132285 4.344409 4.737296 2.162441 3.504062 4.308665 1.093690 2.669226 2.795243 6.718681 4.390404 7.890740 6.996161 4.660083 9.355403 9.115778 8.364233 10.781093 11.350545 11.729642 12.719631 13.059590 13.521522 4.280118 4.589827 1.768648 0.000000 3.352319 4.408392 2.540535 2.659860 3.080616 2.201366 2.933741 3.130122 1.089922 3.475065 2.738072 5.407007 2.817471 6.649883 5.537158 2.925415 7.906412 7.782246 6.867663 9.296133 9.882724 10.220542 11.229985 11.529108 11.995894 3.930826 3.472894 1.771847 1.758229 0.000000 3.335989 4.830722 5.083844 5.797227 6.774580 2.191616 2.728493 4.112803 3.473729 1.094942 2.747922 6.057012 5.780928 6.880562 6.740242 6.719168 8.709618 8.161536 8.047441 10.142912 10.704213 11.112825 12.081570 12.444830 12.894992 2.366569 4.247080 3.811401 3.682792 4.343192 0.000000 2.573791 4.915275 4.845639 5.720701 6.092960 2.184592 2.713579 4.229108 2.766010 1.091420 3.473130 6.279027 5.131554 7.071393 7.077831 6.347815 9.076130 8.434517 8.443756 10.554273 11.283663 11.389478 12.671877 12.766100 13.363467 2.900029 4.742213 2.616723 3.018182 3.803150 1.772163 0.000000 3.894521 5.780852 5.303414 5.804649 6.567760 2.176571 3.448594 4.768632 2.723104 1.093284 2.762994 7.046339 5.825767 8.033839 7.572153 6.499856 9.761444 9.326843 8.939361 11.212145 11.760939 12.195467 13.148972 13.539109 13.984872 3.612517 4.939775 3.137284 2.425529 3.702171 1.768119 1.771998 0.000000 4.079071 4.236504 4.077590 4.277660 5.988339 2.193334 2.725354 3.174317 3.487625 2.806466 1.095571 5.094449 5.220516 6.217484 5.261857 5.441683 7.424535 7.278636 6.489778 8.767313 9.071535 9.931169 10.426627 11.182701 11.412413 2.539898 2.646723 4.338290 3.806885 3.752141 2.594536 3.797358 3.183510 0.000000 4.577141 5.371280 4.477951 4.442620 5.905131 2.166904 3.474009 4.074753 2.788785 2.695117 1.093145 6.331722 5.401319 7.555716 6.407419 5.332592 8.741709 8.656245 7.685690 10.096013 10.406542 11.243374 11.758080 12.505180 12.746051 3.715831 3.742563 3.803251 2.618355 3.093202 3.000757 3.718128 2.491401 1.764408 0.000000 4.125088 4.156796 3.043576 2.823193 4.629962 2.196189 2.873297 2.792253 2.744048 3.480566 1.092650 4.913934 4.166962 6.236481 4.789908 3.887171 7.181240 7.235011 6.045507 8.508135 8.815986 9.661604 10.162155 10.904420 11.135943 3.304600 2.284750 3.739210 3.124489 2.508408 3.787910 4.339095 3.740894 1.777715 1.762184 0.000000 0.963674 2.334293 3.291622 4.621439 4.662330 3.250326 1.947815 2.593852 3.812373 3.678231 4.462799 3.628344 3.361285 4.118234 4.765930 5.217225 6.337922 5.499412 5.998409 7.796361 8.758043 8.423664 10.103020 9.814365 10.584042 2.255168 3.565898 3.424709 4.790416 4.190803 3.891697 3.303811 4.716027 4.601428 5.349926 4.765232 0.000000 2.646974 3.027621 2.136208 3.241951 2.149863 4.055378 3.244268 2.878069 3.662322 5.122157 5.071329 3.837857 1.076690 4.624680 4.429991 3.156451 6.181312 5.737646 5.586247 7.547172 8.520729 8.099487 9.808747 9.445648 10.230257 4.167806 3.871519 3.209763 4.688947 3.375816 5.741630 4.890762 5.887326 5.632606 5.892242 4.843084 2.761908 0.000000 4.508896 2.524532 4.692740 5.728892 6.104596 6.126359 4.586184 3.940523 6.893043 6.831290 6.678534 2.141190 4.994452 1.083429 3.391263 6.429536 3.418263 2.156390 3.855745 4.669778 5.798644 5.088631 7.010407 6.434734 7.289001 4.390894 4.415501 6.770480 7.947333 6.858732 6.665212 6.753052 7.898862 6.419534 7.757505 6.613978 3.686370 4.654408 0.000000 4.970234 2.758623 2.632439 2.513439 4.100031 4.987099 4.148424 2.630432 5.439695 6.369411 4.725664 2.166790 3.641269 3.407447 1.081122 3.471971 3.409744 3.868760 2.141465 4.652381 5.066832 5.780875 6.409531 6.988424 7.263850 4.447587 2.238768 5.882643 6.336945 4.836054 6.473289 6.822818 7.106098 4.737267 5.698306 3.995003 4.920537 4.319431 4.296071 0.000000 5.847594 5.351753 3.132823 2.100142 2.153930 5.395731 5.422587 4.471631 4.663784 6.884918 5.349522 5.532100 3.140323 6.761791 4.936313 1.079205 6.981968 7.388447 5.781932 8.041859 8.475268 8.890988 9.631726 10.000944 10.343879 6.343817 4.545081 5.029233 5.217137 3.586970 7.560808 7.227858 7.206361 6.112257 5.839151 4.433723 6.290128 4.168799 7.388980 4.083059 0.000000 6.863970 4.479797 6.305759 7.003431 7.482987 8.231817 6.756885 5.771491 8.965286 9.088041 8.506417 3.386797 6.645587 2.136138 3.871978 7.632144 2.156270 1.083895 3.384657 2.726187 3.961623 2.818771 4.932042 4.070131 4.982059 6.556920 5.953654 8.948070 10.021920 8.736465 8.874874 9.126509 10.122213 8.172501 9.596415 8.236613 6.103545 6.504618 2.474518 4.952579 8.404990 0.000000 7.144047 4.587617 4.937353 4.721562 5.935566 7.391860 6.436730 4.939944 7.871221 8.714691 7.048560 3.379142 5.670272 3.855992 2.136332 5.357418 2.150341 3.384806 1.083915 2.721257 2.818795 3.954438 4.069446 4.925689 4.978472 6.565368 4.550020 8.264575 8.768549 7.227178 8.701332 9.146073 9.485119 6.902470 7.995617 6.301533 6.889019 6.240323 4.939236 2.439941 5.699135 4.288657 0.000000 8.948839 6.265203 7.140530 7.013907 8.324264 9.218034 8.190826 6.829040 9.935881 10.381228 8.755554 4.965743 7.942432 4.921183 4.066011 7.755309 2.717052 3.954961 2.814403 2.153663 1.084247 3.392215 2.146575 3.865534 3.395667 8.047430 6.331063 10.359308 10.816994 9.400614 10.154563 10.850336 11.184989 8.359979 9.689714 8.125148 8.564249 8.399156 5.898382 4.578908 8.085355 4.418433 2.424260 0.000000 8.632614 6.211811 7.473422 7.905230 8.127958 9.948603 8.552825 7.341268 10.443705 10.997285 10.156121 4.969090 7.626836 4.059119 4.930064 8.255315 2.717751 2.813140 3.949270 2.153950 3.392387 1.084261 3.865567 2.146329 3.395515 8.553268 7.489469 10.421611 11.506509 10.010734 10.916746 11.049033 11.987309 9.953065 11.230425 9.682274 7.947298 7.605557 4.600090 5.884697 8.816668 2.420423 4.409583 4.291864 0.000000 11.317498 8.615020 9.477410 9.297709 10.439083 11.677255 10.627049 9.252824 12.354405 12.841618 11.205538 7.268545 10.166107 6.998134 6.423106 9.899341 4.656650 5.792869 5.076209 3.409786 2.147172 3.865925 1.084396 3.393227 2.152779 10.477364 8.788310 12.751258 13.239894 11.775192 12.599250 13.290564 13.650599 10.802431 12.120836 10.545937 10.875785 10.596231 7.894497 6.943123 10.113895 5.903647 4.592034 2.465747 4.949954 0.000000 11.068840 8.575524 9.738324 9.998152 10.297645 12.263382 10.908019 9.639188 12.771624 13.342756 12.332376 7.270499 9.931455 6.416088 7.006247 10.310549 4.656773 5.075879 5.788091 3.409757 3.865868 2.147164 3.393217 1.084392 2.152760 10.866590 9.658067 12.807106 13.814469 12.275711 13.216589 13.451170 14.314552 12.076065 13.386537 11.791606 10.394767 9.986844 6.969792 7.872656 10.725129 4.590716 5.896025 4.949916 2.465322 4.292708 0.000000 12.234305 9.572997 10.587517 10.591934 11.302375 13.018259 11.799980 10.443980 13.611775 14.158541 12.793360 8.195549 11.022642 7.592234 7.600050 11.021024 5.382679 6.226148 6.223902 3.899583 3.399570 3.399585 2.154754 2.154728 1.084030 11.694744 10.204938 13.835097 14.584222 13.048342 13.961369 14.445722 15.056660 12.450781 13.783856 12.170074 11.660921 11.280454 8.331701 8.304892 11.292287 5.978619 5.975217 4.290869 4.290622 2.483893 2.483847 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5562817 0.0894342 0.0858488 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= 1.46D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 9.15D-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 -1091.01910508962 -1091.08696307479 -0.067857985170 -1091.08693927259 0.000023802199 -1091.08722446128 -0.000285188691 -1091.08727877918 -0.000054317893 -1091.08728602986 -0.000007250682 -1091.08728659082 -0.000000560966 -1091.08728665993 -0.000000069106 -1091.08728666442 -0.000000004493 -1091.08728666501 -0.000000000586 -1091.08728666504 -0.000000000029 -1091.08728666523 -0.000000000192 -1091.08728667 12 1.085988229578e+03 -6.789763831028e+03 2.486976403174e+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. PT27032.600S Wed Jul 7 13:46:46 2021 GINC-CIBELES07 PAULAPLA 07-Jul-2021 0 Single Point bitertanol_RR CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0872867 RMSD=6.463e-09 Dipole=0.3104578,-0.8859048,0.6417104 Quadrupole=3.0189559,-1.7556826,-1.2632733,3.7618651,-5.5615175,6.9672669 PG=C01 [X(C20H23N3O2)] 0 -3.5980897198 -1.5893635657 -1.0838477566 0 -1.0430654939 -1.1208853339 -0.318115252 0 -2.174788297 0.9502536024 -0.4236827424 0 -2.0911691554 2.12860409 0.2543303471 0 -2.4983922602 2.4969665015 -1.9412865585 0 -4.5969275577 -0.5982129189 0.8885690214 0 -3.3126241616 -1.1925253329 0.2548000526 0 -2.0448533284 -0.3164857193 0.2822865694 0 -5.237304817 0.5005753658 0.0182014696 0 -5.5991219481 -1.7631467749 1.0285777161 0 -4.2764746086 -0.0362122063 2.2859613931 0 0.2929554126 -0.8000888986 -0.16990674 0 -2.4189868717 1.1962109528 -1.7318774983 0 1.1871783609 -1.7131372581 -0.7310234742 0 0.7702365991 0.3344923688 0.4845244917 0 -2.295136606 3.0203619583 -0.699619332 0 3.0651646347 -0.3667045896 0.0282846068 0 2.5534888841 -1.495900046 -0.631022159 0 2.1474058184 0.5345629621 0.577593401 0 4.5265272357 -0.1368407061 0.1339135135 0 5.095675087 0.3452681312 1.3219732394 0 5.3767641375 -0.3955033715 -0.951460902 0 6.467397248 0.5630651959 1.4210437318 0 6.7489256138 -0.180451187 -0.8522460238 0 7.3006881838 0.3003535656 0.3344909069 0 -3.0376612642 -2.0742431687 0.8509772812 0 -1.7828430649 -0.0601416616 1.3093929255 0 -5.390091188 0.1510643336 -1.0037419552 0 -6.2124232794 0.7662261804 0.4362097394 0 -4.6387138453 1.4109724201 -0.010008874 0 -5.203188764 -2.5507225761 1.6780840391 0 -5.8233498179 -2.2023880022 0.054931381 0 -6.5333945977 -1.4048182312 1.4690371732 0 -3.7649510699 -0.7772262554 2.9100741046 0 -5.2056216126 0.2347792212 2.794110557 0 -3.6578568776 0.8628742247 2.2326727348 0 -2.8565685439 -2.1195461806 -1.3964512206 0 -2.5404548257 0.4105430853 -2.457984939 0 0.795356724 -2.5929647312 -1.2272076391 0 0.1002628257 1.0773534798 0.8945451711 0 -2.2920683083 4.0800595296 -0.4953740662 0 3.2361282727 -2.2268029927 -1.0488897789 0 2.5081138016 1.4333010427 1.0644514546 0 4.46023581 0.5282758335 2.1812267639 0 4.9553230994 -0.7438615831 -1.8877596132 0 6.8872026287 0.9292422754 2.3514162057 0 7.3867338439 -0.3789075068 -1.7064838518 0 8.3687477078 0.4689460525 0.4116025771