Gaussian 16 GINC-CIBELES2-140 PAULAPLA Optimization bitertanol_RR CONF61 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-2508755/Gau-8872.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508755/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/gas/CONF61/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bitertanol_RR CONF61 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 1.3932 0.9676 1.3958 1.3599 1.3384 1.4465 1.3413 1.3098 1.3067 1.3482 1.553 1.5305 1.5333 1.531 1.5388 1.0985 1.0944 1.0916 1.09 1.0898 1.0914 1.0924 1.089 1.0933 1.0909 1.0924 1.389 1.3899 1.079 1.3867 1.0822 1.3813 1.0819 1.0784 1.391 1.3953 1.4746 1.0827 1.0827 1.3945 1.3944 1.3856 1.0829 1.3857 1.083 1.3871 1.0821 1.387 1.0821 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 48 109.0299 119.7278 121.1166 109.2209 129.6605 103.0143 102.7953 113.7932 106.3996 110.6047 108.1331 109.4011 108.307 112.8901 112.1013 106.3403 115.3762 105.5467 103.4575 110.2288 106.6993 111.7312 113.3707 106.0646 108.8263 109.403 113.4132 111.8748 106.5869 107.002 108.2352 110.419 111.5296 111.4941 107.5221 107.9369 107.7698 111.9716 110.2594 112.7365 107.029 108.0943 106.4384 124.4014 116.1734 119.3938 110.363 123.2704 126.3665 119.8136 121.6661 118.4888 120.1507 119.0974 120.7506 114.6038 121.9435 123.4526 117.6407 121.1608 121.1984 121.6043 118.7813 119.5896 121.3937 118.9746 119.6001 120.8013 120.8425 118.3562 120.8445 119.6008 119.5355 120.8509 119.561 119.5673 120.2313 119.6842 120.0821 120.2238 119.6963 120.0768 119.493 120.2467 120.2603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88.0235 -44.3174 -156.7014 61.9135 -174.5877 -55.7547 32.2398 -149.8156 -179.9556 -0.4234 69.5933 -49.9347 -169.2927 -109.8329 130.6391 11.2811 0.556 -179.5465 -179.9642 -0.0667 0.1694 -179.7239 -0.4189 179.6875 0.1523 -179.9561 -56.6202 74.094 -172.3704 62.348 -166.9378 -53.4023 179.7646 -49.5212 64.0143 171.7012 -69.4612 53.311 53.7266 172.5642 -64.6636 -64.0326 54.805 177.5772 -179.7331 60.7803 -59.7477 -57.1238 -176.6104 62.8616 61.3349 -58.1517 -178.6798 -48.8988 -167.9462 73.2549 -175.0106 65.942 -52.8569 67.3392 -51.7082 -170.5071 -57.636 63.8909 -178.3456 171.2727 -67.2004 50.5631 56.5312 178.0582 -64.1784 177.9172 -0.0101 0.0344 -177.8929 -177.6413 2.7575 0.4122 -179.189 -0.2123 -178.3926 177.7806 -0.3997 -0.697 -178.6425 178.8976 0.9521 -0.0559 178.1101 -179.9549 -1.789 0.5113 178.4441 -179.5897 -1.6568 137.8488 -42.1229 -42.0467 137.9816 179.9904 -1.6088 -0.0372 178.3636 179.8617 -1.8021 -0.1107 178.2255 0.1328 179.5694 -178.269 1.1676 0.1637 179.5215 -178.1724 1.1854 -0.0801 179.9673 -179.5144 0.533 -0.0667 179.8858 -179.4221 0.5305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2148.0989901253 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= 1.12D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.50D-07 NBFU= 685 Berny optimization. local minimum Step number 33 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00302 0.00346 0.00358 0.00406 0.00510 0.00741 0.01100 0.01122 0.01409 0.01835 0.01858 0.02009 0.02172 0.02187 0.02212 0.02218 0.02230 0.02235 0.02242 0.02248 0.02255 0.02260 0.02266 0.02269 0.02272 0.02280 0.02307 0.02532 0.02596 0.02625 0.03921 0.04256 0.04733 0.05069 0.05302 0.05310 0.05439 0.05528 0.05576 0.05590 0.05654 0.05692 0.06123 0.07060 0.07325 0.07741 0.09081 0.14559 0.14755 0.15361 0.15506 0.15901 0.15941 0.15972 0.15988 0.15993 0.15996 0.15998 0.15999 0.16000 0.16000 0.16004 0.16007 0.16023 0.16027 0.16045 0.16145 0.16192 0.16403 0.17507 0.18791 0.19845 0.21411 0.21996 0.22001 0.22511 0.23201 0.23791 0.24069 0.24338 0.24809 0.24892 0.25023 0.25697 0.27048 0.27791 0.29041 0.29604 0.30231 0.30408 0.33936 0.34119 0.34426 0.34488 0.34547 0.34598 0.34636 0.34690 0.34755 0.34933 0.34989 0.35526 0.35638 0.35650 0.35667 0.35682 0.35738 0.35757 0.35774 0.35825 0.35841 0.36092 0.36290 0.36507 0.38832 0.40499 0.42821 0.43058 0.43164 0.43315 0.43736 0.45815 0.46886 0.47151 0.47404 0.47808 0.47894 0.48329 0.48412 0.49878 0.52222 0.53032 0.53654 0.54342 0.56131 0.60363 0.66392 -5.01660921e-09 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 2.67317 1.83380 2.68004 2.62180 2.57074 2.76132 2.55544 2.49792 2.49330 2.57261 2.95439 2.90834 2.91425 2.90998 2.91149 2.07102 2.06546 2.06692 2.06290 2.06262 2.06688 2.06897 2.06161 2.07017 2.06606 2.06753 2.63220 2.62889 2.03898 2.62973 2.04895 2.62899 2.04675 2.03923 2.65113 2.65062 2.80390 2.04834 2.04807 2.65045 2.65046 2.63124 2.04880 2.63128 2.04901 2.63470 2.04906 2.63469 2.04911 2.04847 1.89586 2.00682 2.12660 1.90470 2.24990 1.79420 1.79578 1.96563 1.85318 1.93107 1.89627 1.91700 1.89832 1.95800 1.95497 1.84826 2.01737 1.86058 1.80692 1.92688 1.87539 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0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 2.67315 1.83380 2.68005 2.62184 2.57070 2.76133 2.55543 2.49793 2.49330 2.57260 2.95440 2.90835 2.91426 2.90998 2.91148 2.07104 2.06546 2.06691 2.06291 2.06261 2.06688 2.06897 2.06161 2.07016 2.06606 2.06753 2.63221 2.62887 2.03899 2.62972 2.04895 2.62902 2.04675 2.03923 2.65115 2.65060 2.80391 2.04834 2.04807 2.65045 2.65046 2.63124 2.04880 2.63128 2.04901 2.63470 2.04906 2.63469 2.04911 2.04847 1.89589 2.00682 2.12659 1.90471 2.24991 1.79420 1.79578 1.96561 1.85318 1.93108 1.89627 1.91702 1.89831 1.95799 1.95498 1.84829 2.01735 1.86059 1.80691 1.92688 1.87538 1.91869 1.98562 1.83762 1.91969 1.91325 1.96440 1.93625 1.87446 1.88251 1.89017 1.92585 1.93924 1.93111 1.88356 1.89651 1.88613 1.94626 1.91975 1.96127 1.87543 1.89103 1.86636 2.10054 2.07992 2.10248 1.92759 2.14308 2.21251 2.08705 2.08617 2.10960 2.08640 2.07578 2.12094 2.00230 2.12581 2.15507 2.06189 2.11020 2.11109 2.11336 2.08359 2.08570 2.11518 2.08212 2.08553 2.10899 2.10967 2.06452 2.10939 2.08512 2.08838 2.10971 2.08522 2.08795 2.09875 2.08890 2.09549 2.09841 2.08924 2.09549 2.08559 2.09882 2.09878 1.60584 -0.69635 -2.65425 1.08374 -3.02496 -0.93611 1.38437 -1.78110 -3.09666 -0.01689 1.24983 -0.86012 -2.96333 -1.81668 2.35655 0.25334 0.01862 -3.12159 3.09271 -0.04749 0.01032 -3.13082 -0.01143 3.12870 0.00039 3.14152 -1.00873 1.26181 -3.02437 1.06453 -2.94812 -0.95111 3.12150 -0.89115 1.10586 3.01287 -1.18538 0.93567 0.96495 3.04989 -1.11224 -1.10955 0.97538 3.09644 -3.11079 1.08387 -1.01134 -0.99244 -3.08096 1.10701 1.09379 -0.99473 -3.08995 -0.86105 -2.93992 1.26616 -3.04183 1.16249 -0.91462 1.16811 -0.91076 -2.98787 -1.07198 1.06656 3.12299 2.93922 -1.20543 0.85100 0.91163 3.05017 -1.17658 3.12136 0.00836 0.00396 -3.10905 -3.11973 0.03395 -0.00204 -3.13154 -0.00154 -3.10767 3.11108 0.00495 -0.00234 -3.11476 3.12683 0.01442 -0.00270 3.10339 -3.14016 -0.03407 0.00466 3.11702 -3.14107 -0.02871 2.41900 -0.72250 -0.71834 2.42335 3.14084 -0.02689 -0.00084 3.11462 3.14137 -0.02656 -0.00014 3.11512 0.00104 3.13282 -3.11437 0.01740 0.00092 3.13200 -3.11430 0.01678 -0.00024 3.14146 -3.13198 0.00972 -0.00073 3.14075 -3.13177 0.00971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001110 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.309343e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4146 0.9704 1.4182 1.3874 1.3604 1.4612 1.3523 1.3218 1.3194 1.3614 1.5634 1.539 1.5422 1.5399 1.5407 1.0959 1.093 1.0938 1.0916 1.0915 1.0937 1.0949 1.091 1.0955 1.0933 1.0941 1.3929 1.3911 1.079 1.3916 1.0843 1.3912 1.0831 1.0791 1.4029 1.4026 1.4838 1.0839 1.0838 1.4026 1.4026 1.3924 1.0842 1.3924 1.0843 1.3942 1.0843 1.3942 1.0843 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 48 108.625 114.9826 121.8453 109.1313 128.9098 102.7998 102.8905 112.6225 106.1792 110.6423 108.6485 109.8359 108.7655 112.1853 112.0116 105.8974 115.5867 106.6036 103.529 110.4019 107.4519 109.9335 113.7693 105.287 109.9881 109.6204 112.5518 110.9396 107.3995 107.8603 108.2979 110.3432 111.1105 110.6443 107.9195 108.6615 108.0673 111.5132 109.9928 112.3726 107.4535 108.3479 106.9356 120.3537 119.17 120.462 110.4437 122.789 126.7672 119.5797 119.5308 120.8689 119.5429 118.9324 121.5209 114.7242 121.8001 123.4757 118.1373 120.906 120.9563 121.0869 119.3794 119.5027 121.1905 119.2972 119.4914 120.8364 120.8752 118.2885 120.8589 119.4686 119.6556 120.8776 119.4745 119.6308 120.2498 119.6849 120.0629 120.2299 119.7044 120.063 119.4953 120.2536 120.2511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 91.9983 -39.9093 -152.0884 62.0973 -173.3121 -53.6315 79.2948 -102.0741 -177.4121 -0.9639 71.6182 -49.2751 -169.7781 -104.0682 135.0386 14.5356 1.0632 -178.8556 177.1853 -2.7335 0.5882 -179.3827 -0.6536 179.2611 0.0236 179.994 -57.8032 72.2903 -173.2887 60.9871 -168.9195 -54.4985 178.8424 -51.0642 63.3568 172.6278 -67.914 53.6128 55.2904 174.7486 -63.7246 -63.5699 55.8884 177.4152 -178.2339 62.1029 -57.9444 -56.8595 -176.5227 63.43 62.6716 -56.9916 -177.039 -49.3346 -168.444 72.5458 -174.285 66.6056 -52.4046 66.9268 -52.1826 -171.1928 -61.4193 61.1113 178.9349 168.4037 -69.0657 48.7579 52.2312 174.7618 -67.4146 178.8415 0.4799 0.2282 -178.1335 -178.7475 1.9449 -0.1179 -179.4254 -0.0889 -178.0569 178.2503 0.2823 -0.1346 -178.4621 179.1545 0.827 -0.1551 177.8104 -179.9187 -1.9531 0.2679 178.5922 -179.9687 -1.6444 138.5985 -41.3959 -41.1584 138.8472 179.9572 -1.5399 -0.0483 178.4547 179.9865 -1.5224 -0.008 178.483 0.06 179.4976 -178.4402 0.9974 0.053 179.4507 -178.4357 0.962 -0.0144 179.9921 -179.4498 0.5566 -0.0416 179.952 -179.4371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0540426560 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2.770881 0.000000 2.978802 2.331684 0.000000 2.813809 2.974877 1.338357 0.000000 4.857741 4.331216 2.173947 2.236903 0.000000 2.456859 3.775379 3.163257 3.644601 4.786810 0.000000 1.393196 2.355984 2.495203 2.962924 4.544293 1.553047 0.000000 2.433553 1.395821 1.446452 2.425750 3.586420 2.613099 1.538813 0.000000 2.997949 4.544273 3.143079 3.263814 4.134660 1.530453 2.583036 3.291747 0.000000 2.906642 4.792445 4.582437 4.866000 6.235075 1.533278 2.471339 3.883179 2.480702 0.000000 3.783635 4.219431 3.633872 4.513607 5.085989 1.530958 2.535599 2.994900 2.498550 2.483837 0.000000 4.083225 1.359931 2.886878 3.595357 4.428499 4.961020 3.653047 2.383340 5.624038 6.082793 5.169140 0.000000 4.280590 3.384685 1.341252 2.184508 1.306677 3.988578 3.666930 2.523412 3.717422 5.501081 4.084946 3.523280 0.000000 5.087541 2.431740 3.265043 4.264283 4.426901 5.394090 4.357233 2.912151 6.028355 6.648260 5.222497 1.389039 3.407752 0.000000 4.737999 2.334234 3.890706 4.229135 5.189614 6.082856 4.655224 3.569613 6.676659 7.095049 6.464173 1.389887 4.537722 2.399237 0.000000 4.074028 4.065448 2.072783 1.309841 1.348188 4.549386 4.141013 3.462828 3.833470 5.842205 5.243552 4.395816 2.074925 4.801157 4.966777 0.000000 6.842121 4.163336 5.173933 5.791155 5.866114 7.651187 6.438122 5.056942 8.193875 8.846336 7.625082 2.806305 5.229528 2.424725 2.421316 6.136379 0.000000 6.380142 3.675503 4.441508 5.319941 5.183712 6.770428 5.729724 4.274602 7.338906 8.034833 6.542804 2.401593 4.354908 1.386693 2.760656 5.660892 1.390958 0.000000 6.104264 3.609820 4.918383 5.294467 5.849568 7.324810 5.955000 4.742599 7.875807 8.401920 7.561837 2.401760 5.284024 2.765504 1.381321 5.805648 1.395272 2.383755 0.000000 8.304545 5.637634 6.539367 7.118524 6.963358 9.092780 7.907547 6.506600 9.597087 10.307711 8.997893 4.280948 6.441959 3.777064 3.773960 7.320507 1.474644 2.496409 2.500595 0.000000 9.080852 6.445275 7.639374 8.146171 8.210837 10.063363 8.779495 7.478736 10.660355 11.176062 10.027619 5.137214 7.683563 4.843174 4.379505 8.444202 2.495005 3.663921 3.035210 1.394464 0.000000 9.106623 6.482442 6.975961 7.588948 7.014432 9.668148 8.625670 7.140092 10.037700 10.986955 9.459406 5.136680 6.608586 4.381695 4.839616 7.570898 2.495476 3.033161 3.669097 1.394420 2.394994 0.000000 10.450757 7.814236 8.907064 9.402559 9.305697 11.397327 10.140589 8.810707 11.960324 12.535996 11.311264 6.492693 8.847818 6.105985 5.744209 9.603434 3.769949 4.838226 4.381854 2.417760 1.385566 2.767395 0.000000 10.473550 7.845054 8.345154 8.924701 8.269476 11.049660 10.007673 8.525024 11.408753 12.367478 10.810009 6.492378 7.932106 5.746310 6.102967 8.845956 3.770382 4.379282 4.843406 2.417873 2.767550 1.385653 2.396247 0.000000 11.089357 8.436211 9.224354 9.755627 9.337248 11.851335 10.700496 9.279815 12.306720 13.089509 11.671824 7.079851 8.962598 6.491826 6.489349 9.788444 4.273547 5.132978 5.137083 2.798903 2.403969 2.403881 1.387073 1.386988 0.000000 2.002205 2.484719 3.368719 3.951239 5.493411 2.129117 1.098493 2.088400 3.477734 2.574389 2.745676 3.752492 4.496995 4.449342 4.727602 5.157291 6.497240 5.801644 6.011625 7.956876 8.720710 8.775625 10.090506 10.137824 10.738339 0.000000 3.354079 2.068106 2.041051 3.277917 3.868087 2.781422 2.156944 1.094353 3.590236 4.098046 2.556885 2.684097 2.613428 2.698256 4.040796 4.094509 5.076705 4.054625 5.040874 6.468407 7.499879 6.999875 8.791634 8.368623 9.181234 2.421249 0.000000 3.949919 5.572028 4.155588 4.294981 4.903407 2.154999 3.510549 4.285773 1.091641 2.650742 2.758858 6.644441 4.552075 6.957662 7.739181 4.711868 9.184797 8.262196 8.924980 10.573292 11.662806 10.961372 12.951795 12.323728 13.260187 4.263060 4.428014 0.000000 3.483759 4.442441 2.589849 2.820636 3.173467 2.203698 2.954899 3.128419 1.090045 3.460038 2.744494 5.320996 2.835203 5.561677 6.402839 3.105051 7.688376 6.791748 7.492129 9.033146 10.175892 9.350771 11.429264 10.701098 11.672529 3.931856 3.335828 1.749074 0.000000 2.679672 4.698636 3.371753 3.055438 4.300861 2.184687 2.809646 3.639273 1.089820 2.776817 3.464756 5.828965 4.110395 6.435313 6.707359 3.664463 8.429966 7.725920 7.951854 9.841646 10.850423 10.343057 12.162058 11.711868 12.561319 3.761716 4.204830 1.753605 1.766174 0.000000 3.907252 5.769895 5.296305 5.584240 6.718267 2.170161 3.442040 4.739758 2.694488 1.091352 2.732784 7.019947 6.048574 7.472228 8.090315 6.413559 9.742882 8.852946 9.373399 11.190111 12.110147 11.795502 13.456171 13.173371 13.952670 3.594470 4.825555 2.399716 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4.697494 5.005205 3.136617 2.101209 2.153703 5.457936 5.038341 4.490566 4.563695 6.603485 6.318616 5.276086 3.137897 6.418415 4.810704 1.079114 6.733571 7.056212 5.640928 7.808150 8.371167 8.548631 9.525702 9.682745 10.133776 6.054660 5.172973 5.356763 3.926486 4.152621 7.143065 7.395205 6.397000 7.050499 6.990333 5.891520 3.759675 4.166743 7.007942 4.105595 0.000000 7.339220 4.550968 5.646516 6.703670 6.502419 7.434311 6.481079 5.164882 8.190397 8.606482 6.949081 3.385792 5.520132 2.142769 3.868661 7.104716 2.154260 1.083932 3.391522 2.719143 3.948085 2.817730 4.917641 4.065881 4.971318 6.307259 4.677585 9.032401 7.681048 8.694628 9.395623 8.400776 9.103117 6.525916 7.890660 6.372213 7.361813 4.952129 2.479713 4.951497 8.034885 0.000000 6.818734 4.534955 4.970958 5.186510 5.042770 7.917349 6.696064 5.340112 8.102672 9.166909 8.181134 3.382917 4.872069 3.866861 2.141420 5.197325 2.153783 3.391507 1.083793 2.719577 2.813959 3.951607 4.063213 4.920684 4.971614 7.005981 5.628509 9.128287 7.479941 8.124720 10.062310 9.337835 9.226483 8.209239 9.216648 7.603104 6.349180 5.050510 4.950840 2.487930 5.667770 4.291835 0.000000 8.769153 6.227150 7.157257 7.505602 7.373197 9.865871 8.571833 7.239492 10.259824 11.041541 9.972890 4.957215 7.068186 4.917600 4.059678 7.604658 2.716764 3.947725 2.811677 2.153776 1.084178 3.392673 2.146638 3.866081 3.395588 8.650163 7.375067 11.282838 9.681555 10.345158 11.979066 11.036651 11.151213 9.799494 11.024903 9.417103 8.444911 7.038039 5.888879 4.606642 8.085763 4.402809 2.420776 0.000000 8.936178 6.249154 6.620518 7.587611 6.681722 8.902484 8.108887 6.628206 9.330817 10.259159 8.362680 4.960153 6.018717 4.062715 4.921292 7.566975 2.717703 2.814519 3.950550 2.153934 3.392821 1.084290 3.865787 2.146487 3.395368 8.183450 6.124593 10.119365 8.588738 9.849712 10.953697 10.234400 10.767181 8.164331 9.220366 7.549651 8.746303 5.341892 4.607379 5.899395 8.380507 2.429146 4.408427 4.292152 0.000000 11.182174 8.587450 9.350366 9.741796 9.260683 12.124437 10.907845 9.509665 12.471273 13.361506 12.090691 7.259480 9.046529 6.994991 6.416325 9.664642 4.656259 5.785216 5.072784 3.409013 2.147065 3.866004 1.084317 3.393451 2.152731 10.986993 9.516691 13.454967 11.802900 12.615796 14.260785 13.351429 13.531053 11.908205 13.104568 11.437042 10.834333 8.877859 7.885383 6.975633 10.090099 5.886967 4.585701 2.465868 4.950095 0.000000 11.316429 8.603483 8.954536 9.815500 8.736413 11.357364 10.549558 9.055888 11.726335 12.723656 10.802552 7.261602 8.264612 6.418567 6.997515 9.649696 4.656983 5.074565 5.787226 3.409348 3.866436 2.147316 3.393476 1.084343 2.152750 10.621528 8.585859 12.503172 10.933922 12.221009 13.412880 12.694398 13.218136 10.601516 11.629406 9.959477 11.076331 7.614969 6.973424 7.895740 10.344361 4.590457 5.891128 4.950415 2.465869 4.292743 0.000000 12.288070 9.572638 10.110560 10.735561 9.851765 12.775564 11.757492 10.273098 13.117560 14.104602 12.456357 8.185507 9.555661 7.591103 7.591191 10.554272 5.381932 6.220398 6.220532 3.898172 3.399301 3.399133 2.154491 2.154463 1.084004 11.833964 10.025753 13.999794 12.353574 13.444660 14.900452 14.083072 14.446987 12.260475 13.377635 11.678883 11.976702 9.127837 8.327596 8.334530 11.090003 5.967628 5.967683 4.290668 4.290467 2.483580 2.483551 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5684545 0.0945376 0.0909794 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 2131.8728027251 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 -0.0538055805 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2128.5186605522 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 -0.0529879775 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2135.5296199697 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 -0.0538458692 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2134.3534243429 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 -0.0537587400 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2133.2426312973 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 -0.0536289756 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2134.2901586794 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 -0.0536718527 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2136.1845618614 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 -0.0537106889 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2139.8922912455 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 -0.0537585319 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2141.9984500099 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 -0.0538112167 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2138.5452545929 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 -0.0537321559 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2150.0632512343 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 -0.0544289230 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2137.0445049395 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 -0.0537043749 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2142.6788920949 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 -0.0538673511 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2128.7190679107 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 -0.0527258779 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2152.6174024306 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 -0.0549521351 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2143.8814755048 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 -0.0539322588 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2157.3749836740 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 -0.0554057436 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2140.2134789622 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 -0.0539361454 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2133.5664310775 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 -0.0534663235 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2142.0453274904 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 -0.0538465976 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2147.7359686802 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 -0.0543424701 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2150.6058964022 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 -0.0550024659 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2145.5064147095 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 -0.0542385385 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2146.9020794266 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 -0.0543037447 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2146.5462071658 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 -0.0544276381 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2145.7837673841 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 -0.0544407014 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2145.2838936226 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 -0.0543861106 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2145.8989420017 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 -0.0544441912 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2145.7640856223 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 -0.0544332772 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2145.7856578780 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 -0.0544361835 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2145.8295809492 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 -0.0544392724 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2145.8458916485 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 -0.0544405166 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= 1.18D-06 NBF= 688 NBsUse= 686 1.00D-06 EigRej= 7.19D-07 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 703 702 702 702 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.33649829949 -1090.59107559327 -0.254577293771 -1090.93770077812 -0.346625184854 -1090.72023710478 0.217463673338 -1090.98708331344 -0.266846208654 -1091.00428057482 -0.017197261382 -1091.00449983346 -0.000219258640 -1091.00450958964 -0.000009756187 -1091.00451073921 -0.000001149567 -1091.00451088378 -0.000000144569 -1091.00451089412 -0.000000010335 -1091.00451089570 -0.000000001579 -1091.00451089597 -0.000000000272 -1091.00451089589 0.000000000077 -1091.00451089595 -0.000000000057 -1091.00451089579 0.000000000156 -1091.00451089590 -0.000000000110 -1091.00451090 17 1.086998744797e+03 -6.834624371329e+03 2.508576168167e+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. 2.35384273e-01 4.80590382e-03 1.00629158e+00 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 -0.004186401 -0.004728775 -0.010316911 -0.004892976 -0.010390357 -0.004356182 0.000593503 -0.005851226 0.008883821 -0.006268286 -0.010253893 -0.015130850 0.002700578 0.015298405 -0.000147513 -0.002077082 0.000806207 0.001639836 0.002320398 -0.001871230 0.010047146 -0.004429355 0.000105227 0.008981918 -0.001589378 0.004648450 -0.002442806 -0.004044216 -0.003632206 -0.000312711 0.001240562 0.001345282 0.004996701 0.007318983 0.002021071 0.000028005 0.005294972 0.002293086 0.016789918 -0.002408676 0.001623283 0.005374030 -0.001291673 -0.002970548 -0.004279184 -0.003139497 0.009029165 -0.014465749 0.002467659 0.000437189 0.000009616 0.000728960 0.002858853 0.004967843 0.002385780 -0.002075265 -0.004686297 -0.002765684 -0.000519403 -0.000128670 -0.000403497 -0.005513127 -0.001848214 -0.002712742 0.004839626 0.001698467 0.003381151 -0.003742503 -0.001444272 0.001450827 0.004796448 0.001708000 0.005579890 0.001117485 0.000233175 0.000927478 0.000409130 -0.001494016 0.000231758 -0.000391588 -0.001692163 -0.001387935 0.000236398 0.001053336 0.002009880 0.000229387 -0.000171727 0.000752262 -0.001144232 -0.001390446 -0.001250178 0.000853492 0.000962075 0.000967352 -0.001258425 0.000807444 0.000869714 -0.000001528 -0.001968993 0.000724852 -0.001561328 0.000201853 -0.001681579 0.000311630 0.000462169 0.000985882 0.001012622 -0.000431270 0.001437612 0.001905940 -0.001023621 -0.000135068 -0.000697345 -0.000097249 -0.001122571 -0.000155136 -0.000382822 -0.001621831 -0.000229197 -0.000153672 -0.000137710 0.000096613 -0.000633430 0.000582063 0.000530062 0.000701040 0.000796720 -0.000265322 -0.000591273 -0.000590319 -0.000794824 -0.000401797 -0.000837236 0.000553645 0.000285988 0.001135252 -0.001150525 -0.000374401 0.000531510 0.001503711 0.000452468 0.001558292 0.000335576 0.000081393 0.016789918 0.004054381 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.00875897516 -1091.00876036870 -0.000001393544 -1091.00876036408 0.000000004619 -1091.00876039196 -0.000000027876 -1091.00876039291 -0.000000000950 -1091.00876039306 -0.000000000157 -1091.00876039341 -0.000000000348 -1091.00876039321 0.000000000201 -1091.00876039307 0.000000000139 -1091.00876039 9 1.086340830119e+03 -6.829754425272e+03 2.506613383628e+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) PT221624S Thu Jul 8 01:12:57 2021 6.01346687e-01 -5.50142689e-01 9.49918661e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0087604 5.656E-9 5.495E-6 4.9038915,-11.9591836,7.0552921,-3.1898748,-4.792186,1.4375781 C01 [X(C20H23N3O2)] 0.5727315 0.5058464 0.9913215 -0.000002794 0.000006190 0.000000340 -0.000005688 -0.000002154 -0.000005586 -0.000007224 -0.000003093 -0.000020409 0.000009690 -0.000006405 0.000021163 -0.000008423 -0.000006954 0.000000991 0.000002967 0.000000561 0.000004811 0.000006376 0.000000235 -0.000010324 -0.000017866 0.000002387 0.000009897 -0.000000366 -0.000004034 -0.000004500 -0.000004050 -0.000000320 0.000000089 -0.000000576 -0.000004027 -0.000001182 0.000016515 -0.000000148 -0.000000537 0.000006120 0.000003845 -0.000000857 0.000008374 0.000000517 0.000006348 -0.000019793 -0.000004580 0.000000135 0.000001691 0.000011182 -0.000008351 -0.000001030 0.000002577 -0.000020783 -0.000013280 -0.000005118 0.000006766 0.000016527 0.000003021 0.000014288 0.000000106 -0.000002153 0.000002634 -0.000000640 0.000002054 0.000002599 0.000001848 0.000000244 -0.000000915 0.000000311 -0.000000904 -0.000000119 -0.000000152 -0.000000015 0.000000309 -0.000000207 -0.000000118 0.000000054 0.000001902 -0.000003866 0.000005586 0.000001522 -0.000000485 0.000001398 0.000000363 0.000001120 -0.000001085 0.000001295 0.000003045 -0.000000337 -0.000000130 0.000000265 0.000001293 0.000001108 -0.000000085 -0.000000689 0.000000233 0.000000648 -0.000000474 -0.000000171 0.000000027 0.000001435 -0.000000430 0.000002223 -0.000001421 0.000001232 0.000001982 0.000000695 -0.000000690 0.000001501 0.000000566 0.000001047 -0.000001408 -0.000000912 0.000001336 0.000000441 0.000001713 -0.000001091 0.000001752 -0.000002048 0.000002283 0.000000413 -0.000000099 -0.000000185 -0.000000492 -0.000001379 0.000002185 0.000001212 -0.000000267 -0.000001462 -0.000000249 -0.000001466 0.000000599 -0.000001005 -0.000000690 0.000000242 0.000000423 0.000000634 0.000000191 -0.000000523 0.000000500 -0.000000044 0.000000245 0.000000061 0.000000230 0.000000024 0.000000127 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-CIBELES2-140 PAULAPLA Optimization bitertanol_RR CONF61 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 CONF61 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/CONF61/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 1.4146 0.9704 1.4182 1.3874 1.3604 1.4612 1.3523 1.3218 1.3194 1.3614 1.5634 1.539 1.5422 1.5399 1.5407 1.0959 1.093 1.0938 1.0916 1.0915 1.0937 1.0949 1.091 1.0955 1.0933 1.0941 1.3929 1.3911 1.079 1.3916 1.0843 1.3912 1.0831 1.0791 1.4029 1.4026 1.4838 1.0839 1.0838 1.4026 1.4026 1.3924 1.0842 1.3924 1.0843 1.3942 1.0843 1.3942 1.0843 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 48 108.625 114.9826 121.8453 109.1313 128.9098 102.7998 102.8905 112.6225 106.1792 110.6423 108.6485 109.8359 108.7655 112.1853 112.0116 105.8974 115.5867 106.6036 103.529 110.4019 107.4519 109.9335 113.7693 105.287 109.9881 109.6204 112.5518 110.9396 107.3995 107.8603 108.2979 110.3432 111.1105 110.6443 107.9195 108.6615 108.0673 111.5132 109.9928 112.3726 107.4535 108.3479 106.9356 120.3537 119.17 120.462 110.4437 122.789 126.7672 119.5797 119.5308 120.8689 119.5429 118.9324 121.5209 114.7242 121.8001 123.4757 118.1373 120.906 120.9563 121.0869 119.3794 119.5027 121.1905 119.2972 119.4914 120.8364 120.8752 118.2885 120.8589 119.4686 119.6556 120.8776 119.4745 119.6308 120.2498 119.6849 120.0629 120.2299 119.7044 120.063 119.4953 120.2536 120.2511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 91.9983 -39.9093 -152.0884 62.0973 -173.3121 -53.6315 79.2948 -102.0741 -177.4121 -0.9639 71.6182 -49.2751 -169.7781 -104.0682 135.0386 14.5356 1.0632 -178.8556 177.1853 -2.7335 0.5882 -179.3827 -0.6536 179.2611 0.0236 179.994 -57.8032 72.2903 -173.2887 60.9871 -168.9195 -54.4985 178.8424 -51.0642 63.3568 172.6278 -67.914 53.6128 55.2904 174.7486 -63.7246 -63.5699 55.8884 177.4152 -178.2339 62.1029 -57.9444 -56.8595 -176.5227 63.43 62.6716 -56.9916 -177.039 -49.3346 -168.444 72.5458 -174.285 66.6056 -52.4046 66.9268 -52.1826 -171.1928 -61.4193 61.1113 178.9349 168.4037 -69.0657 48.7579 52.2312 174.7618 -67.4146 178.8415 0.4799 0.2282 -178.1335 -178.7475 1.9449 -0.1179 -179.4254 -0.0889 -178.0569 178.2503 0.2823 -0.1346 -178.4621 179.1545 0.827 -0.1551 177.8104 -179.9187 -1.9531 0.2679 178.5922 -179.9687 -1.6444 138.5985 -41.3959 -41.1584 138.8472 179.9572 -1.5399 -0.0483 178.4547 179.9865 -1.5224 -0.008 178.483 0.06 179.4976 -178.4402 0.9974 0.053 179.4507 -178.4357 0.962 -0.0144 179.9921 -179.4498 0.5566 -0.0416 179.952 -179.4371 0.5565 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00228 0.00318 0.00384 0.00397 0.00441 0.00527 0.00640 0.00697 0.00752 0.00875 0.01550 0.01685 0.01727 0.01775 0.01796 0.01841 0.01870 0.02172 0.02274 0.02318 0.02339 0.02360 0.02474 0.02505 0.02576 0.02619 0.02735 0.02799 0.02848 0.02873 0.03696 0.04350 0.04447 0.04543 0.04577 0.04650 0.04684 0.04739 0.04751 0.05067 0.05165 0.05705 0.05788 0.06577 0.06956 0.07125 0.07199 0.08309 0.10820 0.10876 0.11021 0.11214 0.11633 0.11676 0.11823 0.11837 0.11913 0.12080 0.12263 0.12526 0.12582 0.12859 0.13264 0.14036 0.14130 0.14462 0.14671 0.15679 0.16656 0.17568 0.17894 0.18186 0.18439 0.18509 0.19054 0.19376 0.19458 0.19482 0.19566 0.19582 0.20223 0.21531 0.21674 0.22813 0.23066 0.23563 0.24260 0.25907 0.27057 0.27174 0.27382 0.28798 0.30308 0.30488 0.31366 0.32122 0.32603 0.32765 0.32911 0.33041 0.33166 0.33364 0.33638 0.33911 0.34199 0.34262 0.34418 0.35002 0.35299 0.35495 0.35542 0.35635 0.35696 0.35741 0.35803 0.36073 0.36157 0.36853 0.37081 0.38375 0.39137 0.40301 0.40919 0.40979 0.41091 0.42209 0.42532 0.44872 0.45880 0.45998 0.46216 0.46665 0.48210 0.49293 0.50263 0.50883 0.51736 0.60247 Angle between quadratic step and forces= 74.94 degrees. 1 2 0.00056620 0.00000011 0.00000007 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 2.67317 1.83380 2.68004 2.62180 2.57074 2.76132 2.55544 2.49792 2.49330 2.57261 2.95439 2.90834 2.91425 2.90998 2.91149 2.07102 2.06546 2.06692 2.06290 2.06262 2.06688 2.06897 2.06161 2.07017 2.06606 2.06753 2.63220 2.62889 2.03898 2.62973 2.04895 2.62899 2.04675 2.03923 2.65113 2.65062 2.80390 2.04834 2.04807 2.65045 2.65046 2.63124 2.04880 2.63128 2.04901 2.63470 2.04906 2.63469 2.04911 2.04847 1.89586 2.00682 2.12660 1.90470 2.24990 1.79420 1.79578 1.96563 1.85318 1.93107 1.89627 1.91700 1.89832 1.95800 1.95497 1.84826 2.01737 1.86058 1.80692 1.92688 1.87539 1.91870 1.98565 1.83760 1.91965 1.91324 1.96440 1.93626 1.87447 1.88252 1.89016 1.92585 1.93924 1.93111 1.88355 1.89650 1.88613 1.94627 1.91974 1.96127 1.87542 1.89103 1.86638 2.10057 2.07991 2.10246 1.92761 2.14307 2.21251 2.08706 2.08621 2.10956 2.08642 2.07576 2.12094 2.00231 2.12581 2.15506 2.06188 2.11021 2.11108 2.11337 2.08356 2.08572 2.11517 2.08213 2.08552 2.10899 2.10967 2.06452 2.10939 2.08512 2.08839 2.10971 2.08522 2.08795 2.09875 2.08890 2.09549 2.09841 2.08924 2.09549 2.08559 2.09882 2.09878 1.60567 -0.69655 -2.65444 1.08380 -3.02487 -0.93605 1.38395 -1.78153 -3.09643 -0.01682 1.24997 -0.86001 -2.96319 -1.81633 2.35687 0.25369 0.01856 -3.12162 3.09247 -0.04771 0.01027 -3.13082 -0.01141 3.12870 0.00041 3.14149 -1.00886 1.26170 -3.02446 1.06443 -2.94820 -0.95118 3.12139 -0.89124 1.10578 3.01292 -1.18532 0.93572 0.96500 3.04994 -1.11220 -1.10950 0.97544 3.09648 -3.11077 1.08390 -1.01132 -0.99239 -3.08090 1.10706 1.09383 -0.99469 -3.08991 -0.86105 -2.93990 1.26616 -3.04185 1.16249 -0.91463 1.16809 -0.91076 -2.98788 -1.07197 1.06659 3.12300 2.93920 -1.20542 0.85099 0.91161 3.05017 -1.17661 3.12137 0.00838 0.00398 -3.10902 -3.11973 0.03395 -0.00206 -3.13156 -0.00155 -3.10768 3.11106 0.00493 -0.00235 -3.11475 3.12684 0.01443 -0.00271 3.10338 -3.14017 -0.03409 0.00468 3.11702 -3.14105 -0.02870 2.41900 -0.72250 -0.71835 2.42334 3.14085 -0.02688 -0.00084 3.11462 3.14136 -0.02657 -0.00014 3.11512 0.00105 3.13282 -3.11437 0.01741 0.00093 3.13201 -3.11429 0.01679 -0.00025 3.14145 -3.13199 0.00971 -0.00073 3.14075 -3.13177 0.00971 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -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 0.00001 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 -0.00000 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 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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4.152621 7.143065 7.395205 6.397000 7.050499 6.990333 5.891520 3.759675 4.166743 7.007942 4.105595 0.000000 7.339220 4.550968 5.646516 6.703670 6.502419 7.434311 6.481079 5.164882 8.190397 8.606482 6.949081 3.385792 5.520132 2.142769 3.868661 7.104716 2.154260 1.083932 3.391522 2.719143 3.948085 2.817730 4.917641 4.065881 4.971318 6.307259 4.677585 9.032401 7.681048 8.694628 9.395623 8.400776 9.103117 6.525916 7.890660 6.372213 7.361813 4.952129 2.479713 4.951497 8.034885 0.000000 6.818734 4.534955 4.970958 5.186510 5.042770 7.917349 6.696064 5.340112 8.102672 9.166909 8.181134 3.382917 4.872069 3.866861 2.141420 5.197325 2.153783 3.391507 1.083793 2.719577 2.813959 3.951607 4.063213 4.920684 4.971614 7.005981 5.628509 9.128287 7.479941 8.124720 10.062310 9.337835 9.226483 8.209239 9.216648 7.603104 6.349180 5.050510 4.950840 2.487930 5.667770 4.291835 0.000000 8.769153 6.227150 7.157257 7.505602 7.373197 9.865871 8.571833 7.239492 10.259824 11.041541 9.972890 4.957215 7.068186 4.917600 4.059678 7.604658 2.716764 3.947725 2.811677 2.153776 1.084178 3.392673 2.146638 3.866081 3.395588 8.650163 7.375067 11.282838 9.681555 10.345158 11.979066 11.036651 11.151213 9.799494 11.024903 9.417103 8.444911 7.038039 5.888879 4.606642 8.085763 4.402809 2.420776 0.000000 8.936178 6.249154 6.620518 7.587611 6.681722 8.902484 8.108887 6.628206 9.330817 10.259159 8.362680 4.960153 6.018717 4.062715 4.921292 7.566975 2.717703 2.814519 3.950550 2.153934 3.392821 1.084290 3.865787 2.146487 3.395368 8.183450 6.124593 10.119365 8.588738 9.849712 10.953697 10.234400 10.767181 8.164331 9.220366 7.549651 8.746303 5.341892 4.607379 5.899395 8.380507 2.429146 4.408427 4.292152 0.000000 11.182174 8.587450 9.350366 9.741796 9.260683 12.124437 10.907845 9.509665 12.471273 13.361506 12.090691 7.259480 9.046529 6.994991 6.416325 9.664642 4.656259 5.785216 5.072784 3.409013 2.147065 3.866004 1.084317 3.393451 2.152731 10.986993 9.516691 13.454967 11.802900 12.615796 14.260785 13.351429 13.531053 11.908205 13.104568 11.437042 10.834333 8.877859 7.885383 6.975633 10.090099 5.886967 4.585701 2.465868 4.950095 0.000000 11.316429 8.603483 8.954536 9.815500 8.736413 11.357364 10.549558 9.055888 11.726335 12.723656 10.802552 7.261602 8.264612 6.418567 6.997515 9.649696 4.656983 5.074565 5.787226 3.409348 3.866436 2.147316 3.393476 1.084343 2.152750 10.621528 8.585859 12.503172 10.933922 12.221009 13.412880 12.694398 13.218136 10.601516 11.629406 9.959477 11.076331 7.614969 6.973424 7.895740 10.344361 4.590457 5.891128 4.950415 2.465869 4.292743 0.000000 12.288070 9.572638 10.110560 10.735561 9.851765 12.775564 11.757492 10.273098 13.117560 14.104602 12.456357 8.185507 9.555661 7.591103 7.591191 10.554272 5.381932 6.220398 6.220532 3.898172 3.399301 3.399133 2.154491 2.154463 1.084004 11.833964 10.025753 13.999794 12.353574 13.444660 14.900452 14.083072 14.446987 12.260475 13.377635 11.678883 11.976702 9.127837 8.327596 8.334530 11.090003 5.967628 5.967683 4.290668 4.290467 2.483580 2.483551 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5684545 0.0945376 0.0909794 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= 1.18D-06 NBF= 688 NBsUse= 686 1.00D-06 EigRej= 7.19D-07 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 703 702 702 702 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.00876039322 -1091.00876039 1 1.086340830391e+03 -6.829754423706e+03 2.506613381790e+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. 14942 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= 740000000 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 72.54% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 3.38D+02 1.14D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 6.00D+01 1.53D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 5.22D-01 7.09D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 2.09D-03 4.10D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 5.62D-06 2.31D-04. 130 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 8.96D-09 1.04D-05. 43 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 1.26D-11 3.08D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 2.04D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 896 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.320 13.591 223.228 18.270 -17.493 213.941 451.693 21.946 367.920 40.003 -44.557 372.173 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80978.500S Thu Jul 8 02:43:08 2021 6.01347324e-01 -5.50142118e-01 9.49920059e-01 3.56320341e+02 1.35905741e+01 2.23228484e+02 1.82701641e+01 -1.74925343e+01 2.13941054e+02 -4.7229 -2.4118 -1.5855 -0.0007 -0.0007 -0.0003 15.4442 22.5671 25.7130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-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/CONF61/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bitertanol_RR CONF61 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 2145.8458916485 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 -0.0544405166 0.000000 2.843191 0.000000 2.981339 2.364610 0.000000 2.819286 3.046404 1.360376 0.000000 4.894976 4.344366 2.194506 2.259621 0.000000 2.472935 3.812138 3.208783 3.715839 4.918381 0.000000 1.414578 2.386564 2.514701 3.006211 4.612166 1.563395 0.000000 2.451214 1.418218 1.461228 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7.245619 8.592390 9.765383 8.879850 11.009098 10.231592 11.224868 2.507219 2.623010 3.805350 3.758542 4.336068 3.218662 2.600233 3.797999 0.000000 4.622261 5.334265 4.648067 5.458769 5.973615 2.172062 3.495264 4.093821 2.811420 2.674916 1.093311 6.220388 5.044141 6.350388 7.302055 6.136776 8.463675 7.526409 8.342131 9.769193 10.965485 9.989293 12.189784 11.319594 12.356542 3.697386 3.658889 2.628332 3.160528 3.812931 2.482511 2.955279 3.706755 1.764618 0.000000 4.218352 4.134361 3.269195 4.337733 4.544154 2.202469 2.926360 2.843742 2.734160 3.477066 1.094089 4.778306 3.469904 4.874480 5.801446 4.919085 6.828502 5.961124 6.737697 8.098846 9.310189 8.304375 10.511184 9.631596 10.660977 3.314329 2.189442 3.076168 2.523813 3.746145 3.732816 3.782835 4.337795 1.775302 1.757626 0.000000 0.970404 2.911233 2.514314 1.990268 4.178671 2.897010 1.954361 2.483901 2.968125 3.578214 4.221429 4.083956 3.797571 5.248411 4.448654 3.243325 6.708884 6.445099 5.814752 8.146390 8.845848 9.014044 10.212391 10.358730 10.906786 2.787290 3.509170 3.994254 3.210341 2.459597 4.467293 4.122415 3.192558 4.629349 5.033433 4.423218 0.000000 4.984232 3.690217 2.138502 3.237560 2.146918 4.390803 4.133117 2.864049 4.268817 5.929671 4.150361 3.493745 1.078984 3.756891 3.858824 3.154389 4.633181 4.319083 4.408777 5.721398 6.859550 5.950885 7.977084 7.210954 8.136445 4.800882 2.504784 4.994586 3.357512 4.829823 6.437030 6.358277 6.397776 4.603327 4.924109 3.215758 4.626721 0.000000 5.179839 2.640668 4.099569 5.238249 5.652319 5.168854 4.201523 3.136246 6.152486 6.209711 4.767377 2.145830 4.440019 1.084260 3.394075 5.994581 3.418467 2.158811 3.867192 4.668767 5.792164 5.091183 7.003600 6.435643 7.285208 3.885290 2.630591 6.990143 5.870790 6.668165 7.034238 5.939360 6.722898 4.246489 5.763998 4.432702 5.404612 4.050192 0.000000 4.406675 2.604967 3.111360 3.078946 3.904620 5.837393 4.519499 3.413686 6.036017 6.958023 6.425869 2.136878 3.615021 3.389284 1.083094 3.551212 3.422103 3.867981 2.164273 4.674495 5.094196 5.800938 6.439750 7.012639 7.292075 4.928210 4.084512 7.114115 5.609263 5.908018 7.895938 7.193189 6.882066 6.535600 7.471460 6.067190 3.915212 4.178837 4.274354 0.000000 4.697494 5.005205 3.136617 2.101209 2.153703 5.457936 5.038341 4.490566 4.563695 6.603485 6.318616 5.276086 3.137897 6.418415 4.810704 1.079114 6.733571 7.056212 5.640928 7.808150 8.371167 8.548631 9.525702 9.682745 10.133776 6.054660 5.172973 5.356763 3.926486 4.152621 7.143065 7.395205 6.397000 7.050499 6.990333 5.891520 3.759675 4.166743 7.007942 4.105595 0.000000 7.339220 4.550968 5.646516 6.703670 6.502419 7.434311 6.481079 5.164882 8.190397 8.606482 6.949081 3.385792 5.520132 2.142769 3.868661 7.104716 2.154260 1.083932 3.391522 2.719143 3.948085 2.817730 4.917641 4.065881 4.971318 6.307259 4.677585 9.032401 7.681048 8.694628 9.395623 8.400776 9.103117 6.525916 7.890660 6.372213 7.361813 4.952129 2.479713 4.951497 8.034885 0.000000 6.818734 4.534955 4.970958 5.186510 5.042770 7.917349 6.696064 5.340112 8.102672 9.166909 8.181134 3.382917 4.872069 3.866861 2.141420 5.197325 2.153783 3.391507 1.083793 2.719577 2.813959 3.951607 4.063213 4.920684 4.971614 7.005981 5.628509 9.128287 7.479941 8.124720 10.062310 9.337835 9.226483 8.209239 9.216648 7.603104 6.349180 5.050510 4.950840 2.487930 5.667770 4.291835 0.000000 8.769153 6.227150 7.157257 7.505602 7.373197 9.865871 8.571833 7.239492 10.259824 11.041541 9.972890 4.957215 7.068186 4.917600 4.059678 7.604658 2.716764 3.947725 2.811677 2.153776 1.084178 3.392673 2.146638 3.866081 3.395588 8.650163 7.375067 11.282838 9.681555 10.345158 11.979066 11.036651 11.151213 9.799494 11.024903 9.417103 8.444911 7.038039 5.888879 4.606642 8.085763 4.402809 2.420776 0.000000 8.936178 6.249154 6.620518 7.587611 6.681722 8.902484 8.108887 6.628206 9.330817 10.259159 8.362680 4.960153 6.018717 4.062715 4.921292 7.566975 2.717703 2.814519 3.950550 2.153934 3.392821 1.084290 3.865787 2.146487 3.395368 8.183450 6.124593 10.119365 8.588738 9.849712 10.953697 10.234400 10.767181 8.164331 9.220366 7.549651 8.746303 5.341892 4.607379 5.899395 8.380507 2.429146 4.408427 4.292152 0.000000 11.182174 8.587450 9.350366 9.741796 9.260683 12.124437 10.907845 9.509665 12.471273 13.361506 12.090691 7.259480 9.046529 6.994991 6.416325 9.664642 4.656259 5.785216 5.072784 3.409013 2.147065 3.866004 1.084317 3.393451 2.152731 10.986993 9.516691 13.454967 11.802900 12.615796 14.260785 13.351429 13.531053 11.908205 13.104568 11.437042 10.834333 8.877859 7.885383 6.975633 10.090099 5.886967 4.585701 2.465868 4.950095 0.000000 11.316429 8.603483 8.954536 9.815500 8.736413 11.357364 10.549558 9.055888 11.726335 12.723656 10.802552 7.261602 8.264612 6.418567 6.997515 9.649696 4.656983 5.074565 5.787226 3.409348 3.866436 2.147316 3.393476 1.084343 2.152750 10.621528 8.585859 12.503172 10.933922 12.221009 13.412880 12.694398 13.218136 10.601516 11.629406 9.959477 11.076331 7.614969 6.973424 7.895740 10.344361 4.590457 5.891128 4.950415 2.465869 4.292743 0.000000 12.288070 9.572638 10.110560 10.735561 9.851765 12.775564 11.757492 10.273098 13.117560 14.104602 12.456357 8.185507 9.555661 7.591103 7.591191 10.554272 5.381932 6.220398 6.220532 3.898172 3.399301 3.399133 2.154491 2.154463 1.084004 11.833964 10.025753 13.999794 12.353574 13.444660 14.900452 14.083072 14.446987 12.260475 13.377635 11.678883 11.976702 9.127837 8.327596 8.334530 11.090003 5.967628 5.967683 4.290668 4.290467 2.483580 2.483551 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5684545 0.0945376 0.0909794 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= 1.18D-06 NBF= 688 NBsUse= 686 1.00D-06 EigRej= 7.19D-07 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 703 702 702 702 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.00876039324 -1091.00876039 1 1.086340829752e+03 -6.829754423645e+03 2.506613382369e+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. PT628.300S Thu Jul 8 02:43:52 2021 GINC-CIBELES2-140 PAULAPLA 08-Jul-2021 0 Wavefunction bitertanol_RR CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0087604 RMSD=6.567e-09 Dipole=0.5727309,0.5058453,0.9913204 Quadrupole=4.9038926,-11.9591847,7.0552921,-3.1898756,-4.7921909,1.4375795 PG=C01 [X(C20H23N3O2)] 0 -3.78127185 -1.8039457647 -0.94659933 0 -1.0933512502 -1.6099281847 -0.0404116567 0 -1.9449085018 0.5207253115 -0.6118533844 0 -2.3646999375 0.4380672705 -1.903196273 0 -1.4526511618 2.4658735343 -1.5006371037 0 -4.5813960613 -0.4323692907 0.949181876 0 -3.4296141906 -1.282162418 0.3203301466 0 -2.0417167702 -0.6134139764 0.3044126786 0 -5.0087564441 0.7421148828 0.0510943863 0 -5.7800470549 -1.3885325715 1.1141812995 0 -4.1723377849 0.0933886463 2.337538377 0 0.2326723175 -1.2100004277 0.0408034978 0 -1.3920983663 1.7369665163 -0.4025315636 0 0.8778602682 -1.1578242597 1.274166043 0 0.9170786233 -0.8898148416 -1.1272566362 0 -2.0547443608 1.6278413917 -2.3886171058 0 2.9272559968 -0.4470237026 0.1716508004 0 2.2151722618 -0.777671126 1.3343137866 0 2.2544834532 -0.513114763 -1.0573466016 0 4.3535659485 -0.0439402399 0.24025108 0 5.2783212271 -0.5086699576 -0.706336425 0 4.8119102831 0.8112695093 1.2530287304 0 6.6167316399 -0.1300014685 -0.6429239036 0 6.1504568478 1.1893481545 1.3176176327 0 7.0588072785 0.7205984031 0.3694516912 0 -3.2883377786 -2.1504674334 0.9739061839 0 -1.811861932 -0.2061873091 1.2923226083 0 -5.8973776522 1.2215654424 0.4715718555 0 -4.2346601989 1.507068715 -0.0343395303 0 -5.2592848646 0.3944913934 -0.9527693395 0 -6.640860127 -0.8520536698 1.5234167124 0 -5.5386581464 -2.2092264414 1.7974812659 0 -6.0626339908 -1.8204934631 0.1530661012 0 -3.7677104447 -0.7067678491 2.966914226 0 -5.0438053046 0.5066360115 2.8524161019 0 -3.4286458239 0.8935909385 2.2772872715 0 -3.493638509 -1.1781449667 -1.630210729 0 -0.9694318404 2.0313589549 0.5455676818 0 0.338745938 -1.4397432132 2.1716605354 0 0.3886389442 -0.9296265772 -2.0718518446 0 -2.2693500366 1.8984002826 -3.4109811512 0 2.722908624 -0.7687156009 2.2919322536 0 2.7768610291 -0.2402948006 -1.9669064499 0 4.9499731003 -1.1906418116 -1.4825730549 0 4.1088647624 1.2017580648 1.980305058 0 7.3169987945 -0.5071557255 -1.3798927641 0 6.4824497094 1.8585762119 2.103565686 0 8.100797918 1.0153361487 0.4189526956 Gaussian 16 8-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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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/CONF61/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bitertanol_RR CONF61 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 2145.8458916485 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 -0.0544405166 0.000000 2.843191 0.000000 2.981339 2.364610 0.000000 2.819286 3.046404 1.360376 0.000000 4.894976 4.344366 2.194506 2.259621 0.000000 2.472935 3.812138 3.208783 3.715839 4.918381 0.000000 1.414578 2.386564 2.514701 3.006211 4.612166 1.563395 0.000000 2.451214 1.418218 1.461228 2.466469 3.617626 2.626495 1.540694 0.000000 2.997422 4.568466 3.142559 3.301928 4.245598 1.539029 2.581449 3.271842 0.000000 2.900774 4.831896 4.618739 4.909748 6.357679 1.542153 2.483153 3.902774 2.502939 0.000000 3.812922 4.246892 3.720614 4.622790 5.268488 1.539897 2.552040 3.028649 2.519577 2.505478 0.000000 4.176061 1.387399 2.857137 3.638902 4.327633 4.960354 3.673647 2.366062 5.593160 6.110385 5.135945 0.000000 4.306068 3.379657 1.352279 2.210223 1.319397 4.087147 3.713373 2.538910 3.778323 5.596718 4.235453 3.394266 0.000000 5.201614 2.412092 3.787165 4.812141 5.124646 5.516827 4.413570 3.124217 6.305389 6.663824 5.310442 1.392901 4.042752 0.000000 4.789861 2.396169 3.232063 3.624283 4.125006 5.895259 4.598172 3.298567 6.258373 7.079849 6.234874 1.391149 3.571765 2.416650 0.000000 4.103349 4.113575 2.096344 1.321843 1.361368 4.665762 4.206755 3.503684 3.932288 5.936833 5.401416 4.380377 2.096555 5.456747 4.094063 0.000000 6.935133 4.190776 5.028758 5.752667 5.519520 7.548816 6.413218 4.973530 8.025514 8.808628 7.442268 2.803576 4.874046 2.433269 2.433935 5.973304 0.000000 6.497164 3.678158 4.772805 5.738878 5.657778 6.816223 5.757281 4.382782 7.492766 8.021542 6.524223 2.406322 4.727836 1.391595 2.785131 6.154583 1.402917 0.000000 6.173237 3.666763 4.347664 4.791353 4.776372 7.124740 5.899016 4.507969 7.453784 8.368726 7.293636 2.404018 4.334652 2.783288 1.391202 4.992536 1.402649 2.406569 0.000000 8.407248 5.674504 6.380886 7.068366 6.560641 8.971455 7.881466 6.420908 9.397167 10.259717 8.781145 4.287335 6.049583 3.793448 3.794078 7.125464 1.483760 2.511586 2.511978 0.000000 9.154873 6.500341 7.296823 7.793879 7.401676 9.998029 8.802299 7.390233 10.390483 11.241706 9.946990 5.148656 7.044833 4.869071 4.398054 7.821036 2.510412 3.690460 3.044146 1.402560 0.000000 9.247729 6.512089 7.015469 7.848871 7.040250 9.480146 8.554245 7.064121 9.894186 10.818871 9.077898 5.150189 6.487489 4.399378 4.871259 7.815326 2.510897 3.045388 3.692189 1.402563 2.408089 0.000000 10.536260 7.873918 8.586390 9.087194 8.519928 11.314782 10.157972 8.723524 11.678794 12.583777 11.195404 6.510768 8.227072 6.137288 5.770437 9.018423 3.791605 4.868539 4.398606 2.430910 1.392391 2.781727 0.000000 10.617237 7.883714 8.348943 9.134876 8.208491 10.859944 9.943878 8.449156 11.239757 12.207530 10.430794 6.512089 7.755575 5.771601 6.139102 9.014088 3.792094 4.399535 4.870056 2.431159 2.782135 1.392416 2.408696 0.000000 11.207704 8.488641 9.059239 9.697796 8.887527 11.711522 10.678036 9.198008 12.071781 13.032238 11.419517 7.101503 8.546740 6.523119 6.523373 9.564876 4.297928 5.161063 5.161330 2.814168 2.416309 2.416087 1.394222 1.394219 0.000000 2.012810 2.477698 3.384480 3.978861 5.550109 2.150459 1.095935 2.089215 3.489764 2.609375 2.770530 3.762004 4.538992 4.293332 4.867202 5.206144 6.494532 5.683580 6.126155 7.960804 8.882925 8.629242 10.237520 10.018151 10.755082 0.000000 3.382925 2.064686 2.042545 3.306363 3.881954 2.799861 2.172467 1.092993 3.558098 4.144414 2.598859 2.598858 2.612390 2.853165 3.710637 4.119705 4.875771 4.067599 4.706412 6.256651 7.372709 6.701576 8.648247 8.083729 8.966571 2.462031 0.000000 3.955102 5.599835 4.157764 4.328187 5.019313 2.166892 3.518719 4.273314 1.093765 2.690599 2.780355 6.608751 4.618142 7.225614 7.311019 4.807450 8.986006 8.399687 8.473461 10.331353 11.370023 10.745598 12.636129 12.077547 12.966269 4.293022 4.404946 0.000000 3.464188 4.425328 2.559171 2.851691 3.287691 2.202035 2.924671 3.069235 1.091640 3.477331 2.761916 5.229261 2.875513 5.911997 5.786185 3.210801 7.426571 6.978079 6.872894 8.731475 9.747389 9.164163 10.991045 10.477566 11.328018 3.910199 3.250420 1.761274 0.000000 2.649092 4.712228 3.334254 3.046938 4.368208 2.181891 2.789202 3.598489 1.091489 2.778966 3.478253 5.807166 4.130391 6.710699 6.310892 3.721813 8.306137 7.903937 7.569108 9.696516 10.579110 10.318344 11.891630 11.660560 12.393144 3.751470 4.157641 1.766341 1.769519 0.000000 3.896707 5.813328 5.338152 5.629532 6.860835 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10.953697 10.234400 10.767181 8.164331 9.220366 7.549651 8.746303 5.341892 4.607379 5.899395 8.380507 2.429146 4.408427 4.292152 0.000000 11.182174 8.587450 9.350366 9.741796 9.260683 12.124437 10.907845 9.509665 12.471273 13.361506 12.090691 7.259480 9.046529 6.994991 6.416325 9.664642 4.656259 5.785216 5.072784 3.409013 2.147065 3.866004 1.084317 3.393451 2.152731 10.986993 9.516691 13.454967 11.802900 12.615796 14.260785 13.351429 13.531053 11.908205 13.104568 11.437042 10.834333 8.877859 7.885383 6.975633 10.090099 5.886967 4.585701 2.465868 4.950095 0.000000 11.316429 8.603483 8.954536 9.815500 8.736413 11.357364 10.549558 9.055888 11.726335 12.723656 10.802552 7.261602 8.264612 6.418567 6.997515 9.649696 4.656983 5.074565 5.787226 3.409348 3.866436 2.147316 3.393476 1.084343 2.152750 10.621528 8.585859 12.503172 10.933922 12.221009 13.412880 12.694398 13.218136 10.601516 11.629406 9.959477 11.076331 7.614969 6.973424 7.895740 10.344361 4.590457 5.891128 4.950415 2.465869 4.292743 0.000000 12.288070 9.572638 10.110560 10.735561 9.851765 12.775564 11.757492 10.273098 13.117560 14.104602 12.456357 8.185507 9.555661 7.591103 7.591191 10.554272 5.381932 6.220398 6.220532 3.898172 3.399301 3.399133 2.154491 2.154463 1.084004 11.833964 10.025753 13.999794 12.353574 13.444660 14.900452 14.083072 14.446987 12.260475 13.377635 11.678883 11.976702 9.127837 8.327596 8.334530 11.090003 5.967628 5.967683 4.290668 4.290467 2.483580 2.483551 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5684545 0.0945376 0.0909794 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= 1.18D-06 NBF= 688 NBsUse= 686 1.00D-06 EigRej= 7.19D-07 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 703 702 702 702 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.00876039323 -1091.00876039 1 1.086340829752e+03 -6.829754423645e+03 2.506613382369e+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 4.7990 258.36 0.4736 0.000 90 91 0.65032 90 92 0.21419 -1090.83240134 2 Singlet-A 4.8383 256.26 0.0826 0.000 87 91 -0.16781 88 91 0.25598 90 91 -0.23770 90 92 0.56664 3 Singlet-A 4.9306 251.46 0.0009 0.000 89 91 0.44600 90 94 0.51941 4 Singlet-A 5.1670 239.96 0.0127 0.000 90 93 0.69016 5 Singlet-A 5.5696 222.61 0.0279 0.000 86 94 -0.13526 89 91 -0.36143 90 94 0.32833 90 95 0.44716 90 96 0.14182 6 Singlet-A 5.5967 221.53 0.0096 0.000 86 92 -0.13794 86 94 0.11176 87 91 -0.18675 88 91 0.27753 89 91 0.28318 90 92 -0.20087 90 94 -0.20770 90 95 0.39631 7 Singlet-A 5.6798 218.29 0.0018 0.000 87 91 0.51581 87 93 -0.14616 88 91 0.41713 88 93 -0.10571 8 Singlet-A 5.6912 217.85 0.0525 0.000 86 92 0.28346 87 91 0.30208 88 91 -0.28531 89 91 0.17742 89 92 0.15548 90 92 0.22617 90 94 -0.17523 90 95 0.27824 9 Singlet-A 5.7251 216.56 0.0063 0.000 89 92 0.67258 10 Singlet-A 5.7495 215.64 0.0019 0.000 86 91 0.53020 90 96 0.25625 90 97 0.35031 PT37229.300S Thu Jul 8 03:25:21 2021 GINC-CIBELES2-140 PAULAPLA 08-Jul-2021 0 Electronic spectrum bitertanol_RR CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0087604 RMSD=6.038e-09 PG=C01 [X(C20H23N3O2)] 0 -3.78127185 -1.8039457647 -0.94659933 0 -1.0933512502 -1.6099281847 -0.0404116567 0 -1.9449085018 0.5207253115 -0.6118533844 0 -2.3646999375 0.4380672705 -1.903196273 0 -1.4526511618 2.4658735343 -1.5006371037 0 -4.5813960613 -0.4323692907 0.949181876 0 -3.4296141906 -1.282162418 0.3203301466 0 -2.0417167702 -0.6134139764 0.3044126786 0 -5.0087564441 0.7421148828 0.0510943863 0 -5.7800470549 -1.3885325715 1.1141812995 0 -4.1723377849 0.0933886463 2.337538377 0 0.2326723175 -1.2100004277 0.0408034978 0 -1.3920983663 1.7369665163 -0.4025315636 0 0.8778602682 -1.1578242597 1.274166043 0 0.9170786233 -0.8898148416 -1.1272566362 0 -2.0547443608 1.6278413917 -2.3886171058 0 2.9272559968 -0.4470237026 0.1716508004 0 2.2151722618 -0.777671126 1.3343137866 0 2.2544834532 -0.513114763 -1.0573466016 0 4.3535659485 -0.0439402399 0.24025108 0 5.2783212271 -0.5086699576 -0.706336425 0 4.8119102831 0.8112695093 1.2530287304 0 6.6167316399 -0.1300014685 -0.6429239036 0 6.1504568478 1.1893481545 1.3176176327 0 7.0588072785 0.7205984031 0.3694516912 0 -3.2883377786 -2.1504674334 0.9739061839 0 -1.811861932 -0.2061873091 1.2923226083 0 -5.8973776522 1.2215654424 0.4715718555 0 -4.2346601989 1.507068715 -0.0343395303 0 -5.2592848646 0.3944913934 -0.9527693395 0 -6.640860127 -0.8520536698 1.5234167124 0 -5.5386581464 -2.2092264414 1.7974812659 0 -6.0626339908 -1.8204934631 0.1530661012 0 -3.7677104447 -0.7067678491 2.966914226 0 -5.0438053046 0.5066360115 2.8524161019 0 -3.4286458239 0.8935909385 2.2772872715 0 -3.493638509 -1.1781449667 -1.630210729 0 -0.9694318404 2.0313589549 0.5455676818 0 0.338745938 -1.4397432132 2.1716605354 0 0.3886389442 -0.9296265772 -2.0718518446 0 -2.2693500366 1.8984002826 -3.4109811512 0 2.722908624 -0.7687156009 2.2919322536 0 2.7768610291 -0.2402948006 -1.9669064499 0 4.9499731003 -1.1906418116 -1.4825730549 0 4.1088647624 1.2017580648 1.980305058 0 7.3169987945 -0.5071557255 -1.3798927641 0 6.4824497094 1.8585762119 2.103565686 0 8.100797918 1.0153361487 0.4189526956 Gaussian 16 8-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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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/CONF61/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bitertanol_RR CONF61 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 2145.8458916485 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 -0.0544405166 0.000000 2.843191 0.000000 2.981339 2.364610 0.000000 2.819286 3.046404 1.360376 0.000000 4.894976 4.344366 2.194506 2.259621 0.000000 2.472935 3.812138 3.208783 3.715839 4.918381 0.000000 1.414578 2.386564 2.514701 3.006211 4.612166 1.563395 0.000000 2.451214 1.418218 1.461228 2.466469 3.617626 2.626495 1.540694 0.000000 2.997422 4.568466 3.142559 3.301928 4.245598 1.539029 2.581449 3.271842 0.000000 2.900774 4.831896 4.618739 4.909748 6.357679 1.542153 2.483153 3.902774 2.502939 0.000000 3.812922 4.246892 3.720614 4.622790 5.268488 1.539897 2.552040 3.028649 2.519577 2.505478 0.000000 4.176061 1.387399 2.857137 3.638902 4.327633 4.960354 3.673647 2.366062 5.593160 6.110385 5.135945 0.000000 4.306068 3.379657 1.352279 2.210223 1.319397 4.087147 3.713373 2.538910 3.778323 5.596718 4.235453 3.394266 0.000000 5.201614 2.412092 3.787165 4.812141 5.124646 5.516827 4.413570 3.124217 6.305389 6.663824 5.310442 1.392901 4.042752 0.000000 4.789861 2.396169 3.232063 3.624283 4.125006 5.895259 4.598172 3.298567 6.258373 7.079849 6.234874 1.391149 3.571765 2.416650 0.000000 4.103349 4.113575 2.096344 1.321843 1.361368 4.665762 4.206755 3.503684 3.932288 5.936833 5.401416 4.380377 2.096555 5.456747 4.094063 0.000000 6.935133 4.190776 5.028758 5.752667 5.519520 7.548816 6.413218 4.973530 8.025514 8.808628 7.442268 2.803576 4.874046 2.433269 2.433935 5.973304 0.000000 6.497164 3.678158 4.772805 5.738878 5.657778 6.816223 5.757281 4.382782 7.492766 8.021542 6.524223 2.406322 4.727836 1.391595 2.785131 6.154583 1.402917 0.000000 6.173237 3.666763 4.347664 4.791353 4.776372 7.124740 5.899016 4.507969 7.453784 8.368726 7.293636 2.404018 4.334652 2.783288 1.391202 4.992536 1.402649 2.406569 0.000000 8.407248 5.674504 6.380886 7.068366 6.560641 8.971455 7.881466 6.420908 9.397167 10.259717 8.781145 4.287335 6.049583 3.793448 3.794078 7.125464 1.483760 2.511586 2.511978 0.000000 9.154873 6.500341 7.296823 7.793879 7.401676 9.998029 8.802299 7.390233 10.390483 11.241706 9.946990 5.148656 7.044833 4.869071 4.398054 7.821036 2.510412 3.690460 3.044146 1.402560 0.000000 9.247729 6.512089 7.015469 7.848871 7.040250 9.480146 8.554245 7.064121 9.894186 10.818871 9.077898 5.150189 6.487489 4.399378 4.871259 7.815326 2.510897 3.045388 3.692189 1.402563 2.408089 0.000000 10.536260 7.873918 8.586390 9.087194 8.519928 11.314782 10.157972 8.723524 11.678794 12.583777 11.195404 6.510768 8.227072 6.137288 5.770437 9.018423 3.791605 4.868539 4.398606 2.430910 1.392391 2.781727 0.000000 10.617237 7.883714 8.348943 9.134876 8.208491 10.859944 9.943878 8.449156 11.239757 12.207530 10.430794 6.512089 7.755575 5.771601 6.139102 9.014088 3.792094 4.399535 4.870056 2.431159 2.782135 1.392416 2.408696 0.000000 11.207704 8.488641 9.059239 9.697796 8.887527 11.711522 10.678036 9.198008 12.071781 13.032238 11.419517 7.101503 8.546740 6.523119 6.523373 9.564876 4.297928 5.161063 5.161330 2.814168 2.416309 2.416087 1.394222 1.394219 0.000000 2.012810 2.477698 3.384480 3.978861 5.550109 2.150459 1.095935 2.089215 3.489764 2.609375 2.770530 3.762004 4.538992 4.293332 4.867202 5.206144 6.494532 5.683580 6.126155 7.960804 8.882925 8.629242 10.237520 10.018151 10.755082 0.000000 3.382925 2.064686 2.042545 3.306363 3.881954 2.799861 2.172467 1.092993 3.558098 4.144414 2.598859 2.598858 2.612390 2.853165 3.710637 4.119705 4.875771 4.067599 4.706412 6.256651 7.372709 6.701576 8.648247 8.083729 8.966571 2.462031 0.000000 3.955102 5.599835 4.157764 4.328187 5.019313 2.166892 3.518719 4.273314 1.093765 2.690599 2.780355 6.608751 4.618142 7.225614 7.311019 4.807450 8.986006 8.399687 8.473461 10.331353 11.370023 10.745598 12.636129 12.077547 12.966269 4.293022 4.404946 0.000000 3.464188 4.425328 2.559171 2.851691 3.287691 2.202035 2.924671 3.069235 1.091640 3.477331 2.761916 5.229261 2.875513 5.911997 5.786185 3.210801 7.426571 6.978079 6.872894 8.731475 9.747389 9.164163 10.991045 10.477566 11.328018 3.910199 3.250420 1.761274 0.000000 2.649092 4.712228 3.334254 3.046938 4.368208 2.181891 2.789202 3.598489 1.091489 2.778966 3.478253 5.807166 4.130391 6.710699 6.310892 3.721813 8.306137 7.903937 7.569108 9.696516 10.579110 10.318344 11.891630 11.660560 12.393144 3.751470 4.157641 1.766341 1.769519 0.000000 3.896707 5.813328 5.338152 5.629532 6.860835 2.178824 3.456083 4.763931 2.715303 1.093747 2.765910 7.040718 6.161315 7.529062 8.009365 6.518155 9.671617 8.858363 9.268352 11.098512 12.130812 11.576083 13.452811 12.954824 13.837838 3.636928 4.877476 2.441115 3.712393 3.097438 0.000000 3.283693 4.847449 5.115913 5.547719 7.030619 2.189334 2.736693 4.123648 3.470026 1.094854 2.731397 6.114951 6.132410 6.523114 7.209124 6.662144 8.798885 7.898466 8.471121 10.245464 11.232455 10.796022 12.571088 12.182610 13.012274 2.397013 4.261028 3.695544 4.343596 3.797535 1.769711 0.000000 2.532617 4.977504 4.798132 4.796251 6.508427 2.180540 2.692688 4.200919 2.772727 1.090957 3.465268 6.325835 5.897297 7.061619 7.156939 5.866374 9.094223 8.426441 8.505809 10.566975 11.448874 11.242411 12.816305 12.632296 13.366981 2.911938 4.687532 3.063148 3.801221 2.602768 1.774847 1.769114 0.000000 4.064428 4.124549 4.199634 5.195870 5.948459 2.192857 2.729431 3.174379 3.484460 2.819028 1.095485 4.981810 4.792550 4.964894 6.224387 6.088216 7.259720 6.202040 7.245619 8.592390 9.765383 8.879850 11.009098 10.231592 11.224868 2.507219 2.623010 3.805350 3.758542 4.336068 3.218662 2.600233 3.797999 0.000000 4.622261 5.334265 4.648067 5.458769 5.973615 2.172062 3.495264 4.093821 2.811420 2.674916 1.093311 6.220388 5.044141 6.350388 7.302055 6.136776 8.463675 7.526409 8.342131 9.769193 10.965485 9.989293 12.189784 11.319594 12.356542 3.697386 3.658889 2.628332 3.160528 3.812931 2.482511 2.955279 3.706755 1.764618 0.000000 4.218352 4.134361 3.269195 4.337733 4.544154 2.202469 2.926360 2.843742 2.734160 3.477066 1.094089 4.778306 3.469904 4.874480 5.801446 4.919085 6.828502 5.961124 6.737697 8.098846 9.310189 8.304375 10.511184 9.631596 10.660977 3.314329 2.189442 3.076168 2.523813 3.746145 3.732816 3.782835 4.337795 1.775302 1.757626 0.000000 0.970404 2.911233 2.514314 1.990268 4.178671 2.897010 1.954361 2.483901 2.968125 3.578214 4.221429 4.083956 3.797571 5.248411 4.448654 3.243325 6.708884 6.445099 5.814752 8.146390 8.845848 9.014044 10.212391 10.358730 10.906786 2.787290 3.509170 3.994254 3.210341 2.459597 4.467293 4.122415 3.192558 4.629349 5.033433 4.423218 0.000000 4.984232 3.690217 2.138502 3.237560 2.146918 4.390803 4.133117 2.864049 4.268817 5.929671 4.150361 3.493745 1.078984 3.756891 3.858824 3.154389 4.633181 4.319083 4.408777 5.721398 6.859550 5.950885 7.977084 7.210954 8.136445 4.800882 2.504784 4.994586 3.357512 4.829823 6.437030 6.358277 6.397776 4.603327 4.924109 3.215758 4.626721 0.000000 5.179839 2.640668 4.099569 5.238249 5.652319 5.168854 4.201523 3.136246 6.152486 6.209711 4.767377 2.145830 4.440019 1.084260 3.394075 5.994581 3.418467 2.158811 3.867192 4.668767 5.792164 5.091183 7.003600 6.435643 7.285208 3.885290 2.630591 6.990143 5.870790 6.668165 7.034238 5.939360 6.722898 4.246489 5.763998 4.432702 5.404612 4.050192 0.000000 4.406675 2.604967 3.111360 3.078946 3.904620 5.837393 4.519499 3.413686 6.036017 6.958023 6.425869 2.136878 3.615021 3.389284 1.083094 3.551212 3.422103 3.867981 2.164273 4.674495 5.094196 5.800938 6.439750 7.012639 7.292075 4.928210 4.084512 7.114115 5.609263 5.908018 7.895938 7.193189 6.882066 6.535600 7.471460 6.067190 3.915212 4.178837 4.274354 0.000000 4.697494 5.005205 3.136617 2.101209 2.153703 5.457936 5.038341 4.490566 4.563695 6.603485 6.318616 5.276086 3.137897 6.418415 4.810704 1.079114 6.733571 7.056212 5.640928 7.808150 8.371167 8.548631 9.525702 9.682745 10.133776 6.054660 5.172973 5.356763 3.926486 4.152621 7.143065 7.395205 6.397000 7.050499 6.990333 5.891520 3.759675 4.166743 7.007942 4.105595 0.000000 7.339220 4.550968 5.646516 6.703670 6.502419 7.434311 6.481079 5.164882 8.190397 8.606482 6.949081 3.385792 5.520132 2.142769 3.868661 7.104716 2.154260 1.083932 3.391522 2.719143 3.948085 2.817730 4.917641 4.065881 4.971318 6.307259 4.677585 9.032401 7.681048 8.694628 9.395623 8.400776 9.103117 6.525916 7.890660 6.372213 7.361813 4.952129 2.479713 4.951497 8.034885 0.000000 6.818734 4.534955 4.970958 5.186510 5.042770 7.917349 6.696064 5.340112 8.102672 9.166909 8.181134 3.382917 4.872069 3.866861 2.141420 5.197325 2.153783 3.391507 1.083793 2.719577 2.813959 3.951607 4.063213 4.920684 4.971614 7.005981 5.628509 9.128287 7.479941 8.124720 10.062310 9.337835 9.226483 8.209239 9.216648 7.603104 6.349180 5.050510 4.950840 2.487930 5.667770 4.291835 0.000000 8.769153 6.227150 7.157257 7.505602 7.373197 9.865871 8.571833 7.239492 10.259824 11.041541 9.972890 4.957215 7.068186 4.917600 4.059678 7.604658 2.716764 3.947725 2.811677 2.153776 1.084178 3.392673 2.146638 3.866081 3.395588 8.650163 7.375067 11.282838 9.681555 10.345158 11.979066 11.036651 11.151213 9.799494 11.024903 9.417103 8.444911 7.038039 5.888879 4.606642 8.085763 4.402809 2.420776 0.000000 8.936178 6.249154 6.620518 7.587611 6.681722 8.902484 8.108887 6.628206 9.330817 10.259159 8.362680 4.960153 6.018717 4.062715 4.921292 7.566975 2.717703 2.814519 3.950550 2.153934 3.392821 1.084290 3.865787 2.146487 3.395368 8.183450 6.124593 10.119365 8.588738 9.849712 10.953697 10.234400 10.767181 8.164331 9.220366 7.549651 8.746303 5.341892 4.607379 5.899395 8.380507 2.429146 4.408427 4.292152 0.000000 11.182174 8.587450 9.350366 9.741796 9.260683 12.124437 10.907845 9.509665 12.471273 13.361506 12.090691 7.259480 9.046529 6.994991 6.416325 9.664642 4.656259 5.785216 5.072784 3.409013 2.147065 3.866004 1.084317 3.393451 2.152731 10.986993 9.516691 13.454967 11.802900 12.615796 14.260785 13.351429 13.531053 11.908205 13.104568 11.437042 10.834333 8.877859 7.885383 6.975633 10.090099 5.886967 4.585701 2.465868 4.950095 0.000000 11.316429 8.603483 8.954536 9.815500 8.736413 11.357364 10.549558 9.055888 11.726335 12.723656 10.802552 7.261602 8.264612 6.418567 6.997515 9.649696 4.656983 5.074565 5.787226 3.409348 3.866436 2.147316 3.393476 1.084343 2.152750 10.621528 8.585859 12.503172 10.933922 12.221009 13.412880 12.694398 13.218136 10.601516 11.629406 9.959477 11.076331 7.614969 6.973424 7.895740 10.344361 4.590457 5.891128 4.950415 2.465869 4.292743 0.000000 12.288070 9.572638 10.110560 10.735561 9.851765 12.775564 11.757492 10.273098 13.117560 14.104602 12.456357 8.185507 9.555661 7.591103 7.591191 10.554272 5.381932 6.220398 6.220532 3.898172 3.399301 3.399133 2.154491 2.154463 1.084004 11.833964 10.025753 13.999794 12.353574 13.444660 14.900452 14.083072 14.446987 12.260475 13.377635 11.678883 11.976702 9.127837 8.327596 8.334530 11.090003 5.967628 5.967683 4.290668 4.290467 2.483580 2.483551 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5684545 0.0945376 0.0909794 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= 1.09D-06 NBF= 1182 NBsUse= 1178 1.00D-06 EigRej= 9.72D-07 NBFU= 1178 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 1288 1291 1291 1291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01523511226 -1091.08360973737 -0.068374625109 -1091.08352578129 0.000083956078 -1091.08389828699 -0.000372505701 -1091.08396129904 -0.000063012048 -1091.08396828460 -0.000006985560 -1091.08396906301 -0.000000778412 -1091.08396914260 -0.000000079588 -1091.08396914920 -0.000000006605 -1091.08396914965 -0.000000000452 -1091.08396915015 -0.000000000501 -1091.08396914971 0.000000000444 -1091.08396914973 -0.000000000019 -1091.08396915 13 1.085997916516e+03 -6.829841922963e+03 2.506968586165e+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. PT30213.800S Thu Jul 8 03:57:11 2021 GINC-CIBELES2-140 PAULAPLA 08-Jul-2021 0 Single Point bitertanol_RR CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0839691 RMSD=1.394e-09 Dipole=0.5404739,0.4519765,0.9578749 Quadrupole=4.56672,-11.3489934,6.7822734,-2.9700394,-4.6021748,1.413305 PG=C01 [X(C20H23N3O2)] 0 -3.78127185 -1.8039457647 -0.94659933 0 -1.0933512502 -1.6099281847 -0.0404116567 0 -1.9449085018 0.5207253115 -0.6118533844 0 -2.3646999375 0.4380672705 -1.903196273 0 -1.4526511618 2.4658735343 -1.5006371037 0 -4.5813960613 -0.4323692907 0.949181876 0 -3.4296141906 -1.282162418 0.3203301466 0 -2.0417167702 -0.6134139764 0.3044126786 0 -5.0087564441 0.7421148828 0.0510943863 0 -5.7800470549 -1.3885325715 1.1141812995 0 -4.1723377849 0.0933886463 2.337538377 0 0.2326723175 -1.2100004277 0.0408034978 0 -1.3920983663 1.7369665163 -0.4025315636 0 0.8778602682 -1.1578242597 1.274166043 0 0.9170786233 -0.8898148416 -1.1272566362 0 -2.0547443608 1.6278413917 -2.3886171058 0 2.9272559968 -0.4470237026 0.1716508004 0 2.2151722618 -0.777671126 1.3343137866 0 2.2544834532 -0.513114763 -1.0573466016 0 4.3535659485 -0.0439402399 0.24025108 0 5.2783212271 -0.5086699576 -0.706336425 0 4.8119102831 0.8112695093 1.2530287304 0 6.6167316399 -0.1300014685 -0.6429239036 0 6.1504568478 1.1893481545 1.3176176327 0 7.0588072785 0.7205984031 0.3694516912 0 -3.2883377786 -2.1504674334 0.9739061839 0 -1.811861932 -0.2061873091 1.2923226083 0 -5.8973776522 1.2215654424 0.4715718555 0 -4.2346601989 1.507068715 -0.0343395303 0 -5.2592848646 0.3944913934 -0.9527693395 0 -6.640860127 -0.8520536698 1.5234167124 0 -5.5386581464 -2.2092264414 1.7974812659 0 -6.0626339908 -1.8204934631 0.1530661012 0 -3.7677104447 -0.7067678491 2.966914226 0 -5.0438053046 0.5066360115 2.8524161019 0 -3.4286458239 0.8935909385 2.2772872715 0 -3.493638509 -1.1781449667 -1.630210729 0 -0.9694318404 2.0313589549 0.5455676818 0 0.338745938 -1.4397432132 2.1716605354 0 0.3886389442 -0.9296265772 -2.0718518446 0 -2.2693500366 1.8984002826 -3.4109811512 0 2.722908624 -0.7687156009 2.2919322536 0 2.7768610291 -0.2402948006 -1.9669064499 0 4.9499731003 -1.1906418116 -1.4825730549 0 4.1088647624 1.2017580648 1.980305058 0 7.3169987945 -0.5071557255 -1.3798927641 0 6.4824497094 1.8585762119 2.103565686 0 8.100797918 1.0153361487 0.4189526956