Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF356 gas EM64L-G16RevC.01 18-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3045829/Gau-14157.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045829/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF356/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pefurazoate CONF356 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3265 1.4343 1.3476 1.3437 1.1993 1.2038 1.4585 1.4613 1.3669 1.4149 1.3763 1.3692 1.2948 1.3697 1.5311 1.5298 1.0933 1.5213 1.0921 1.09 1.4828 1.0885 1.0923 1.0919 1.0907 1.0894 1.3552 1.5172 1.0904 1.0906 1.5288 1.0949 1.0918 1.4259 1.0776 1.4954 1.0917 1.0962 1.3581 1.0756 1.0776 1.3528 1.0769 1.0774 1.0778 1.3259 1.087 1.0815 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.7831 107.5898 116.5385 122.831 116.2227 124.6769 128.2724 106.544 105.7036 113.0312 113.6122 107.4429 111.1054 106.283 104.6621 112.5565 111.0829 107.4142 110.6296 109.5869 105.251 112.7655 107.881 110.7456 110.3469 108.6521 106.252 124.7242 112.1293 122.9974 125.0111 119.6972 115.2835 111.5045 112.8408 110.3768 107.4916 107.2384 107.1214 117.467 109.9101 132.6224 112.424 104.4898 109.7547 110.6777 111.1392 108.0745 113.9144 106.7433 110.2454 109.3445 110.3382 105.879 106.2714 126.411 127.3157 112.2878 110.7954 108.9305 108.7512 109.4024 106.5011 105.2713 122.1602 132.568 111.7454 121.7892 126.4237 105.6956 127.5913 126.7122 110.5321 116.6085 132.852 110.7032 121.5852 127.7111 124.4967 116.3307 119.1721 121.6533 121.548 116.7961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 -0.5711 175.0932 -82.3233 157.5981 41.9214 179.9196 -0.3067 0.2417 179.3826 -56.8353 70.9614 -173.7668 98.6734 -133.53 -18.2581 -70.2186 167.6672 51.7764 132.6303 10.5162 -105.3747 -146.0099 35.0405 9.57 -169.3796 35.3325 -145.658 -135.3786 43.631 -174.2022 6.0476 -1.7986 178.4512 173.5056 -4.2855 1.4651 -176.3259 -0.4748 177.1916 -0.7273 179.5196 -53.8423 70.8392 -174.5544 177.062 -58.2564 56.35 63.7712 -171.5473 -56.9409 41.5558 -142.693 170.3414 -13.9073 -75.3503 100.4009 -54.6325 66.4648 -173.719 -179.5625 -58.4651 61.351 64.8245 -174.0781 -54.262 -73.0392 107.25 47.6755 -132.0353 163.7929 -15.9179 0.2505 179.7706 179.9776 -0.5023 -61.3913 177.8248 63.2745 55.0358 -65.7481 179.7016 175.1333 54.3494 -60.2009 -177.779 60.3988 -56.438 -58.4599 179.7178 62.881 57.6049 -64.2174 178.9458 -0.0993 -179.7841 -179.6138 0.7015 -123.3572 56.3875 -0.3769 179.3678 115.5726 -64.6826 1.5938 -178.672 -178.6933 1.0409 -0.0867 -179.039 179.6017 0.6494 179.9345 -0.6717 0.1965 179.5903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2367.9467251584 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= 1.70D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 42 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00234 0.00340 0.00421 0.00540 0.00628 0.00668 0.00750 0.01173 0.01221 0.01625 0.01754 0.01824 0.01904 0.02063 0.02214 0.02299 0.02345 0.02395 0.02475 0.02527 0.02622 0.02645 0.02779 0.02994 0.03071 0.03204 0.03755 0.03909 0.03918 0.04144 0.04248 0.04467 0.04863 0.04890 0.05164 0.05307 0.05367 0.05495 0.05633 0.05657 0.05856 0.06308 0.06623 0.06988 0.08359 0.08483 0.08757 0.09506 0.10022 0.11504 0.12238 0.12340 0.12999 0.13401 0.13950 0.15007 0.15789 0.15934 0.15962 0.15979 0.15999 0.16001 0.16006 0.16021 0.16037 0.16081 0.16134 0.20154 0.20507 0.21366 0.21810 0.22153 0.22212 0.22361 0.22727 0.23221 0.23393 0.23636 0.23854 0.24569 0.24972 0.25376 0.26518 0.26650 0.28856 0.29387 0.29676 0.30344 0.30698 0.31221 0.32745 0.33460 0.34106 0.34278 0.34387 0.34516 0.34544 0.34561 0.34595 0.34635 0.34747 0.34774 0.34818 0.34843 0.34979 0.34998 0.35190 0.35362 0.35517 0.35817 0.36182 0.36295 0.36312 0.36328 0.36371 0.36536 0.36580 0.37437 0.39964 0.41433 0.44095 0.46127 0.46894 0.48036 0.48728 0.49586 0.50991 0.51705 0.54664 0.55390 0.58345 0.59502 0.60966 0.66202 0.81089 1.03505 1.04585 -1.03273391e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 2.53563 2.75797 2.58386 2.57276 2.27950 2.29296 2.78599 2.79547 2.59782 2.70024 2.62468 2.61252 2.46784 2.61886 2.90817 2.90601 2.06270 2.89039 2.06563 2.06198 2.80878 2.05661 2.06449 2.06840 2.06584 2.06403 2.57296 2.87673 2.06069 2.05858 2.90872 2.07145 2.06692 2.70930 2.03757 2.83972 2.06278 2.07563 2.57910 2.03316 2.03450 2.56824 2.03748 2.03544 2.03801 2.51681 2.05930 2.05014 2.05461 2.03720 1.87143 2.04883 2.14332 2.01794 2.17419 2.23965 1.85884 1.84440 1.97055 1.99436 1.86509 1.94014 1.86423 1.81605 1.95991 1.92161 1.86821 1.93674 1.93060 1.84195 1.96874 1.86383 1.92881 1.92309 1.90635 1.87023 2.17491 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0.00005 0.00002 0.00004 0.00006 -0.00007 -0.00006 -0.00004 -0.00025 -0.00006 -0.00015 0.00004 0.00006 -0.00012 0.00024 0.00006 0.00006 0.00011 -0.00009 -0.00004 -0.00007 -0.00015 0.00009 0.00001 -0.00005 0.00004 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00000 -0.00001 -0.00001 -0.00008 -0.00017 -0.00007 -0.00015 -0.00009 -0.00018 0.00002 0.00003 0.00001 0.00002 0.00003 0.00001 0.00003 0.00004 0.00002 -0.00003 0.00003 -0.00002 0.00004 -0.00004 0.00002 0.00000 -0.00005 -0.00006 -0.00011 -0.00004 -0.00005 -0.00003 -0.00005 -0.00006 -0.00004 -0.00007 -0.00007 -0.00005 -0.00000 -0.00006 -0.00002 0.00000 -0.00006 -0.00002 -0.00002 -0.00008 -0.00004 -0.00003 -0.00004 0.00002 0.00001 0.00011 0.00010 0.00015 0.00014 0.00011 0.00011 0.00006 0.00006 0.00000 -0.00000 0.00005 0.00001 0.00006 0.00002 -0.00001 -0.00005 -0.00000 -0.00004 2.53562 2.75796 2.58385 2.57276 2.27950 2.29296 2.78598 2.79549 2.59781 2.70026 2.62469 2.61252 2.46784 2.61885 2.90817 2.90601 2.06269 2.89040 2.06563 2.06198 2.80879 2.05662 2.06449 2.06840 2.06584 2.06404 2.57297 2.87674 2.06070 2.05858 2.90872 2.07146 2.06692 2.70931 2.03757 2.83973 2.06279 2.07563 2.57912 2.03316 2.03451 2.56825 2.03748 2.03544 2.03801 2.51681 2.05930 2.05014 2.05461 2.03722 1.87144 2.04883 2.14336 2.01794 2.17417 2.23965 1.85884 1.84442 1.97055 1.99436 1.86510 1.94016 1.86421 1.81604 1.95992 1.92162 1.86822 1.93673 1.93060 1.84195 1.96877 1.86385 1.92879 1.92306 1.90637 1.87022 2.17490 1.96177 2.14380 2.18015 2.08963 2.01302 1.93787 1.95667 1.93058 1.87603 1.87962 1.87999 2.03716 1.91561 2.33018 1.93170 1.81543 1.89132 1.95604 1.95352 1.90996 1.97545 1.88682 1.89547 1.91726 1.92763 1.85699 1.86012 2.20103 2.22184 1.97162 1.92026 1.89282 1.90081 1.91673 1.85823 1.84053 2.11407 2.32854 1.94892 2.11308 2.22084 1.85001 2.22474 2.20843 1.92757 2.02490 2.33060 1.93159 2.11797 2.23362 2.16937 2.02654 2.08717 2.11575 2.12234 2.04509 -0.00155 3.06273 -1.51997 2.65932 0.62827 3.11520 -0.00631 0.00457 3.13172 -0.94891 1.29113 -2.99337 1.77334 -2.26980 -0.27112 -1.12176 3.04636 1.01792 2.40913 0.29407 -1.73438 -2.55619 0.61544 0.17286 -2.93870 0.54768 -2.62227 -2.41704 0.69619 -3.02628 0.10726 -0.02916 3.10438 3.01358 -0.10149 0.02367 -3.09139 -0.00770 3.10535 -0.01176 3.13371 -0.98579 1.18164 -3.10776 3.02946 -1.08629 0.90749 1.05919 -3.05656 -1.06278 0.63229 -2.58502 2.88764 -0.32967 -1.39505 1.67082 -1.01244 1.08626 -3.09824 3.11172 -1.07277 1.02592 1.07349 -3.11100 -1.01232 -1.34205 1.77348 0.73900 -2.42865 2.78896 -0.37869 0.00555 3.12729 -3.11131 0.01043 -1.20791 2.94742 0.93940 0.81004 -1.31781 2.95735 2.96351 0.83566 -1.17237 2.98859 0.86034 -1.16567 -1.18388 2.97106 0.94505 0.85918 -1.26907 2.98810 -0.00266 -3.14088 -3.12410 0.02087 -2.07401 1.05150 0.06512 -3.09255 2.09373 -1.06393 0.02581 -3.11998 -3.10630 0.03110 -0.00118 -3.12487 3.13708 0.01339 3.13143 -0.01402 0.00643 -3.13901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000510 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.719913e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3418 1.4595 1.3673 1.3614 1.2063 1.2134 1.4743 1.4793 1.3747 1.4289 1.3889 1.3825 1.3059 1.3858 1.5389 1.5378 1.0915 1.5295 1.0931 1.0912 1.4863 1.0883 1.0925 1.0946 1.0932 1.0922 1.3616 1.5223 1.0905 1.0894 1.5392 1.0962 1.0938 1.4337 1.0782 1.5027 1.0916 1.0984 1.3648 1.0759 1.0766 1.3591 1.0782 1.0771 1.0785 1.3318 1.0897 1.0849 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 116.723 107.2248 117.3893 122.8034 115.6194 124.5719 128.3224 106.5037 105.6765 112.904 114.2686 106.8617 111.1617 106.8127 104.052 112.2947 110.1001 107.0406 110.9673 110.6152 105.5358 112.8006 106.7899 110.5124 110.1847 109.2258 107.1565 124.613 112.4032 122.829 124.9136 119.7274 115.3373 111.0307 112.1094 110.6136 107.4883 107.6949 107.7162 116.7212 109.757 133.5084 110.677 104.0163 108.3651 112.0748 111.927 109.433 113.185 108.1065 108.6015 109.8506 110.4447 106.3989 106.5771 126.1095 127.3025 112.9657 110.0219 108.4504 108.9062 109.8211 106.4711 105.4542 121.127 133.4166 111.6651 121.0684 127.2463 105.9979 127.4678 126.5339 110.442 116.018 133.5331 110.6726 121.3501 127.9769 124.2933 116.1135 119.5869 121.2244 121.5994 117.1759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 -0.0935 175.4816 -87.0891 152.3649 35.9935 178.4836 -0.3631 0.2648 179.4351 -54.3648 73.9788 -171.5046 101.6029 -130.0534 -15.5368 -64.2736 174.5417 58.319 138.0373 16.8525 -99.3702 -146.4448 35.2651 9.913 -168.3772 31.3764 -150.2381 -138.4998 39.8857 -173.3963 6.1395 -1.6657 177.8701 172.6691 -5.8065 1.3514 -177.1242 -0.4387 177.9211 -0.6731 179.5486 -56.4815 67.7042 -178.0612 173.5766 -62.2377 51.9969 60.6872 -175.1271 -60.8925 36.2324 -148.1013 165.4536 -18.8801 -79.9252 95.7411 -58.0093 62.2362 -177.5166 178.2876 -61.4669 58.7803 61.5047 -178.2498 -58.0027 -76.8924 101.611 42.3425 -139.1541 159.7977 -21.6989 0.3178 179.1835 -178.2619 0.6038 -69.2053 168.8779 53.8251 46.4151 -75.5017 169.4455 169.8007 47.8838 -67.1689 171.2337 49.2977 -66.787 -67.8312 170.2328 54.1482 49.2285 -72.7075 171.2078 -0.1507 -179.9566 -178.9987 1.1954 -118.8382 60.2409 3.7228 -177.198 119.9558 -60.965 1.4749 -178.7653 -177.978 1.7818 -0.0706 -179.0421 179.7376 0.7661 179.4178 -0.8005 0.3686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0592034674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.097023 0.000000 2.238374 4.401745 0.000000 4.780390 4.255067 5.817494 0.000000 2.769381 3.071366 3.548724 2.281636 0.000000 3.837967 4.801134 5.021201 2.266919 2.349988 0.000000 4.399669 6.160582 5.757104 4.386707 4.204075 2.205618 0.000000 2.372452 3.883656 2.403551 3.548405 1.458534 2.863524 4.224306 0.000000 3.697431 4.868629 2.781900 4.225275 2.493773 3.938129 5.409468 1.531087 0.000000 3.432953 2.420332 3.974032 2.729329 1.461289 3.674256 5.598406 2.483394 3.004266 0.000000 1.326458 3.611530 1.199339 4.746642 2.500998 3.919198 4.775295 1.529786 2.524138 3.146350 0.000000 3.717932 3.878871 4.762253 1.203843 1.366903 1.414909 3.572408 2.481438 3.409555 2.401868 3.662113 0.000000 4.905345 5.722370 4.284939 3.845937 2.959862 3.865356 5.542757 2.538767 1.521251 3.481406 3.888444 3.331251 0.000000 3.028217 1.347565 3.675449 3.988918 2.451756 4.630509 6.233958 3.095678 3.765347 1.482829 3.009015 3.550900 4.645630 0.000000 1.434263 3.702924 2.693134 6.143060 4.174067 5.155002 5.338175 3.716577 4.886649 4.642425 2.364361 5.115204 6.212439 3.877442 0.000000 2.453364 5.168517 3.237084 7.052798 5.139380 5.633892 5.258163 4.418840 5.529604 5.873511 3.134970 5.931218 6.823715 5.296819 1.517160 0.000000 3.434626 2.212796 3.452185 5.268808 3.521964 5.770321 7.240832 3.716113 4.089568 2.599442 3.227759 4.763852 5.189580 1.355240 3.916907 5.335637 0.000000 3.023314 5.690031 4.303041 6.916465 5.356721 5.201026 4.295419 4.800272 6.081419 6.329692 3.882156 5.814842 7.158882 5.978297 2.553334 1.528812 6.316195 0.000000 5.139228 6.124487 6.170126 2.872603 3.585650 1.376298 2.244071 3.985104 4.788968 4.843782 5.143076 2.472253 4.347608 5.932823 6.418525 6.725874 7.081439 6.116327 0.000000 3.310213 4.899724 4.785966 3.467762 2.977265 1.369211 1.294767 3.136828 4.459500 4.344544 3.702794 2.505324 4.747042 4.939771 4.411432 4.643038 5.966433 3.977181 2.200485 0.000000 3.727255 2.216017 4.135937 6.156008 4.500038 6.540483 7.765153 4.738697 5.349213 3.696294 3.941495 5.649380 6.515206 2.225490 3.743617 5.212621 1.425914 6.235244 7.900988 6.516786 0.000000 3.513449 1.343704 4.625992 5.595601 4.234714 5.987794 7.129081 4.767629 5.680349 3.561440 4.102610 5.159557 6.722325 2.171608 3.605466 5.106211 2.215176 5.846759 7.339616 5.902653 1.352807 0.000000 5.370206 6.806539 6.513564 4.100581 4.478360 2.173300 1.369732 4.632689 5.569040 5.843093 5.530633 3.542639 5.321282 6.748557 6.471761 6.495653 7.839088 5.627925 1.358091 2.124291 8.526553 7.915375 0.000000 4.410954 7.179774 5.299102 8.161271 6.652769 6.249791 4.952950 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4.720646 5.972218 5.297428 4.850223 5.893676 6.325861 5.882599 6.803401 6.944800 2.382085 1.734056 0.000000 4.242283 2.644315 5.037933 2.249974 2.072891 3.799788 5.832364 3.377179 3.904026 1.088472 4.142044 2.415860 4.058118 2.122723 5.436528 6.688936 3.334942 6.999166 4.841600 4.625908 4.257778 3.890983 5.937703 8.404710 8.902384 4.125416 3.772295 4.960628 0.000000 4.104754 3.301209 4.065181 3.272823 2.111706 4.300276 6.286423 2.710362 2.621465 1.092311 3.485555 3.037183 2.972293 2.104271 5.287172 6.465408 2.764503 7.044719 5.338387 5.084196 4.086594 4.265167 6.412050 8.362077 8.833945 3.674313 2.181524 3.656413 1.744534 0.000000 5.078632 6.221001 4.679413 3.825604 3.222813 3.397999 4.856988 2.768165 2.173554 4.091561 4.181363 3.249911 1.091928 5.294534 6.408543 6.838746 5.964389 6.959045 3.610093 4.268250 7.210744 7.281408 4.493185 7.813765 7.697779 2.549627 3.077717 2.535552 4.582464 3.807208 0.000000 5.146177 5.373529 4.848640 3.134753 2.739061 3.767429 5.727770 2.878435 2.189066 2.987591 4.291723 2.928858 1.090715 4.331148 6.510802 7.296713 5.033148 7.593362 4.256869 4.850856 6.366863 6.471938 5.415569 8.677360 8.785920 3.252048 2.531109 3.074832 3.322558 2.449159 1.760086 0.000000 5.802158 6.593957 4.845702 4.809382 3.994766 4.920967 6.519268 3.478888 2.157595 4.326660 4.673617 4.396473 1.089442 5.422748 7.035391 7.603480 5.789086 8.029623 5.285752 5.790631 7.166194 7.520363 6.234585 8.923258 8.928713 3.712282 2.511891 2.450935 4.896064 3.618203 1.756205 1.753907 0.000000 2.007179 3.416432 3.690497 6.213689 4.493203 5.364219 5.505568 4.364533 5.649584 4.852086 3.192203 5.296715 6.886111 3.966915 1.090427 2.158505 4.132604 2.778491 6.640438 4.581268 3.671136 3.199213 6.676363 4.163311 5.271088 4.652434 5.745716 5.879500 5.479084 5.643782 7.073136 7.046054 7.774409 0.000000 2.074555 3.784472 2.473149 6.662006 4.561091 5.911335 6.309000 4.029219 4.944559 4.758985 2.549556 5.679847 6.377279 3.791694 1.090560 2.164365 3.453246 3.496081 7.208275 5.321611 3.185721 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1.075903 3.242012 8.458459 7.977436 2.244706 7.667168 7.118143 4.010075 6.019628 5.842972 4.936392 5.410548 3.875275 4.133237 5.385153 7.560736 8.005151 8.670479 7.354587 7.804179 6.082418 7.740631 0.000000 2.294670 4.312109 3.989436 3.902012 2.833980 2.146292 2.136922 2.861097 4.359566 4.097888 2.929264 2.832991 5.003527 4.413147 3.307425 3.470810 5.299905 3.044981 3.243159 1.076612 5.722402 5.157382 3.199777 3.961201 3.998533 2.443461 5.006967 4.717222 4.456080 4.921368 4.770194 5.076229 6.059956 3.561052 4.226342 4.548999 3.542949 5.861323 2.031287 3.644532 4.213198 0.000000 4.462955 3.274273 4.539356 7.309622 5.508296 7.587094 8.704287 5.512228 5.897522 4.742737 4.586062 6.741762 7.188996 3.287759 4.239906 5.652310 2.258021 6.734231 8.967474 7.474771 1.078190 2.180397 9.541526 8.105471 9.074206 6.465199 5.182916 6.235615 5.338719 5.054470 7.959345 7.173460 7.673545 4.123961 3.541801 5.788094 6.046392 2.743075 6.780650 6.704399 9.482021 6.586769 0.000000 4.035389 2.073692 5.381562 6.339176 5.068373 6.634944 7.579475 5.591582 6.544709 4.480046 4.843161 5.911039 7.644682 3.191080 3.886356 5.287030 3.300237 5.777452 7.967009 6.419194 2.241364 1.077106 8.444895 7.270808 8.190499 6.353056 6.143108 7.109929 4.639262 5.276405 8.211773 7.398848 8.416929 3.147180 3.880896 5.584704 6.024222 4.331337 5.656732 5.432877 8.537789 5.534092 2.744136 0.000000 6.379923 7.993143 7.434524 5.034410 5.582150 3.247051 2.153787 5.708270 6.627184 6.944419 6.532965 4.592172 6.300659 7.901699 7.404107 7.137855 8.956833 6.301231 2.199367 3.167688 9.666305 9.092304 1.078466 6.320533 5.402880 4.785473 7.596663 6.914207 6.967811 7.460566 5.448921 6.303554 7.197968 7.696978 8.291102 8.153827 6.893533 9.330167 5.337702 6.944687 2.768861 4.185871 10.606095 9.477230 0.000000 5.071588 7.733528 5.886930 8.877445 7.411506 6.968623 5.554445 6.756341 7.936976 8.444248 5.764975 7.776225 8.994350 8.083648 4.330079 2.874182 8.317105 2.210706 7.674191 5.627139 8.101053 7.741309 6.898509 1.089736 2.096309 6.321169 8.484042 7.652574 9.022953 9.194792 8.697183 9.466368 9.835303 4.623915 4.991809 2.767937 3.082929 8.795452 3.082141 2.566872 8.742891 4.979431 8.416591 7.718916 7.360895 0.000000 6.008028 8.790926 6.790761 8.718747 7.661516 6.522982 4.596180 7.020693 8.149263 8.957005 6.502062 7.669884 8.860852 8.995132 5.816950 4.471720 9.463956 3.495424 6.797785 5.209029 9.551898 9.137552 5.721093 2.109222 1.084887 6.253881 8.942514 7.856584 9.453502 9.652167 8.286402 9.350930 9.705482 6.213533 6.612979 4.812880 4.293395 9.878366 3.690906 4.123357 7.835098 5.021308 10.053682 9.238561 5.864555 2.432373 0.000000 4.721682 7.339553 5.824296 6.897755 6.008583 4.711258 2.787856 5.554202 6.800184 7.342095 5.267704 5.886824 7.409112 7.529433 4.893809 3.884301 8.173687 2.766293 5.020610 3.387551 8.386927 7.881028 4.010680 2.115042 1.087255 4.762279 7.618036 6.699413 7.753761 8.072255 6.844749 7.771971 8.339352 5.246818 5.822319 4.600319 3.766328 8.640961 2.410154 3.513220 6.078254 3.301541 9.036343 8.049250 4.327524 3.076084 1.853795 0.000000 C18H23N3O4 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 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2480821 0.2110005 0.1454620 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= 712 712 712 712 712 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 92 92 2357.9952228449 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 -0.0588291374 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2333.9571968688 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 -0.0590436928 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2301.9192547458 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 -0.0548357980 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2345.2142175457 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 -0.0578930240 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2353.0707972951 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 -0.0585927137 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2355.8639725943 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 -0.0589905284 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2357.0051911892 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 -0.0591271539 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2356.6686925284 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 -0.0590890271 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2356.1624878700 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 -0.0590795669 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2357.4971619278 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 -0.0592009175 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2358.2231822030 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 -0.0592620805 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.4962367861 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 -0.0594870823 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.1200691304 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 -0.0597803914 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2361.3802710267 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 -0.0595880853 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2357.1990056798 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 -0.0591497048 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.5049185735 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 -0.0586980187 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2358.3323877570 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 -0.0592713121 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2359.7769479511 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 -0.0594097990 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.2251821639 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 -0.0594575954 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.3340809602 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 -0.0594693913 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.2964779820 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 -0.0594653103 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.3133773213 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 -0.0594671433 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.3083121787 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 -0.0594665937 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.3099735097 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 -0.0594667740 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2364.5271561049 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 -0.0599685665 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.4524523898 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 -0.0597658737 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2360.3871529745 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 -0.0595977175 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2358.0901285179 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 -0.0589315210 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2367.6119635327 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 -0.0600696999 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2362.1157449578 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 -0.0596432944 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2361.9380482111 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 -0.0600752869 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2361.8404405748 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 -0.0596812413 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2366.4009568126 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 -0.0601972114 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.2262824207 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 -0.0598472311 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.4321893085 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 -0.0598706940 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.6589017461 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 -0.0598916121 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.7480065915 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 -0.0598925537 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.8306737686 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 -0.0598986037 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.7089723436 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 -0.0598842020 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.7164384250 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 -0.0598837766 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.7229061772 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 -0.0598835927 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= 1.80D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.54533964234 -1164.71849891512 -0.173159272771 -1165.11155123613 -0.393052321012 -1164.31861078712 0.792940449008 -1165.18091630367 -0.862305516549 -1165.25577117077 -0.074854867099 -1165.25655093904 -0.000779768271 -1165.25658249774 -0.000031558703 -1165.25658879605 -0.000006298307 -1165.25658901640 -0.000000220357 -1165.25658905737 -0.000000040963 -1165.25658906402 -0.000000006655 -1165.25658906430 -0.000000000279 -1165.25658906429 0.000000000013 -1165.25658906420 0.000000000091 -1165.25658906434 -0.000000000145 -1165.25658906 16 1.161157655095e+03 -7.452657165457e+03 2.758355399607e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -6.87204897e-01 -1.00173252e+00 5.80045467e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 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 0.006065419 0.004205145 -0.010321365 0.011614944 0.005579448 -0.011964351 -0.005666393 -0.006483593 0.010426659 -0.004051103 0.013571861 -0.009324467 0.000509160 -0.000352019 -0.001602156 -0.003146473 0.001198295 0.000860922 0.011610131 -0.010207842 -0.000623180 0.004210333 -0.001982431 0.005207175 -0.001977535 0.000397338 0.004345822 -0.007460726 0.003937680 -0.002289205 0.002452091 0.006494934 0.002126049 -0.000570284 -0.003763555 0.003699990 0.000593083 0.004185028 0.000877100 -0.001069885 0.009638220 0.009333504 -0.004160951 -0.011117136 -0.002741400 -0.001044774 -0.002249159 0.002016464 -0.005065110 -0.000042371 0.006775649 0.001480286 0.002120428 -0.001522729 0.002887687 0.011164151 0.001555614 -0.010152353 -0.013984115 -0.002178261 -0.005456165 -0.004617391 0.003139265 -0.004431494 -0.012924036 -0.008738162 0.011310861 0.006475296 0.001483187 -0.000643288 -0.002040801 -0.001000831 0.004056665 0.001175107 0.002231342 -0.000915574 -0.000898980 -0.001276129 -0.000519172 -0.001001167 -0.000729994 0.000047995 -0.001992742 0.000295257 0.001545237 -0.000488090 -0.000834361 0.000035544 -0.000187727 0.000412844 0.001983273 -0.000247118 -0.000346012 -0.000290241 0.000059814 -0.002090000 -0.000800834 0.000827726 0.001835996 0.000272048 0.001147755 -0.001009904 -0.000262438 0.002156768 0.001293273 -0.000416632 -0.001591362 -0.000219203 -0.000580865 0.001903559 0.000866396 0.000428656 0.000227756 0.000617535 -0.000738320 0.001212834 0.000170658 -0.000518861 -0.000508111 -0.001775101 -0.001448705 0.000018316 -0.000361082 -0.001545761 0.000493319 0.000820262 -0.000491751 -0.000730568 0.000041668 0.000643059 0.000382215 -0.000112188 0.000762775 0.000201599 0.000115446 -0.000706204 -0.001808709 -0.000161865 0.001412604 -0.001366889 0.000853880 0.000210039 0.001811323 -0.000180009 0.013984115 0.004483033 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.26034399519 -1165.26034522826 -0.000001233075 -1165.26034522360 0.000000004659 -1165.26034524383 -0.000000020227 -1165.26034524455 -0.000000000718 -1165.26034524470 -0.000000000151 -1165.26034524486 -0.000000000156 -1165.26034524494 -0.000000000089 -1165.26034524479 0.000000000150 -1165.26034524 9 1.160498960668e+03 -7.443860194452e+03 2.754437865956e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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) PT210620.100S Wed Jan 19 03:29:25 2022 -1.03581255e+00 -7.57847338e-01 5.41727666e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2603452 2.205E-9 5.202E-6 -0.3108995,4.5339455,-4.2230459,4.7214491,3.2956856,10.4074228 C01 [X(C18H23N3O4)] -1.2805045 -0.3467988 0.4251445 -0.000003730 0.000001604 -0.000000845 -0.000000104 -0.000004295 0.000008745 0.000006879 -0.000001379 -0.000007282 0.000000330 -0.000006713 -0.000011236 0.000015516 0.000010253 -0.000003532 0.000005689 -0.000009185 0.000017142 0.000001561 0.000009314 0.000000137 -0.000001101 -0.000003850 -0.000001202 0.000006382 -0.000001553 -0.000007182 -0.000004668 0.000001848 -0.000003145 -0.000007115 -0.000005028 0.000014183 -0.000018071 0.000011680 0.000015220 0.000002638 -0.000001792 0.000001008 0.000001934 -0.000002547 0.000003941 0.000002590 0.000004009 0.000005320 0.000001586 0.000001873 -0.000000503 -0.000008711 0.000008164 -0.000005012 -0.000002424 -0.000007389 0.000005831 -0.000007552 0.000001060 -0.000010262 -0.000008361 0.000003115 -0.000014745 -0.000001455 -0.000005543 0.000004516 -0.000000008 0.000000709 -0.000008093 0.000012282 -0.000007692 0.000001558 0.000000589 0.000007564 -0.000003560 -0.000002112 -0.000003083 0.000002228 -0.000001769 0.000000102 0.000001122 0.000000322 0.000000856 0.000001237 -0.000000228 -0.000001218 0.000002043 -0.000004014 0.000000083 -0.000000884 0.000002716 0.000002182 0.000001319 -0.000000586 0.000001284 0.000000027 -0.000001437 0.000000891 -0.000000229 0.000000347 0.000001817 0.000001141 0.000001098 -0.000002727 -0.000001848 -0.000002412 0.000002493 -0.000002426 -0.000000040 -0.000001267 0.000000850 0.000000789 -0.000002962 -0.000000260 0.000003320 -0.000003891 0.000003515 -0.000001076 0.000006506 -0.000005866 0.000001113 0.000001245 -0.000002116 0.000001066 0.000000029 -0.000000082 0.000000853 -0.000005280 0.000002261 0.000000433 -0.000001328 0.000001275 -0.000001000 -0.000000308 0.000000027 0.000001139 0.000001155 0.000000542 0.000001166 -0.000001787 -0.000002393 0.000001619 0.000001541 -0.000000856 0.000004023 -0.000000558 -0.000001631 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF356 gas EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pefurazoate CONF356 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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/pefurazoate/gas/CONF356/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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3418 1.4595 1.3673 1.3614 1.2063 1.2134 1.4743 1.4793 1.3747 1.4289 1.3889 1.3825 1.3059 1.3858 1.5389 1.5378 1.0915 1.5295 1.0931 1.0912 1.4863 1.0883 1.0925 1.0946 1.0932 1.0922 1.3616 1.5223 1.0905 1.0894 1.5392 1.0962 1.0938 1.4337 1.0782 1.5027 1.0916 1.0984 1.3648 1.0759 1.0766 1.3591 1.0782 1.0771 1.0785 1.3318 1.0897 1.0849 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 116.723 107.2248 117.3893 122.8034 115.6194 124.5719 128.3224 106.5037 105.6765 112.904 114.2686 106.8617 111.1617 106.8127 104.052 112.2947 110.1001 107.0406 110.9673 110.6152 105.5358 112.8006 106.7899 110.5124 110.1847 109.2258 107.1565 124.613 112.4032 122.829 124.9136 119.7274 115.3373 111.0307 112.1094 110.6136 107.4883 107.6949 107.7162 116.7212 109.757 133.5084 110.677 104.0163 108.3651 112.0748 111.927 109.433 113.185 108.1065 108.6015 109.8506 110.4447 106.3989 106.5771 126.1095 127.3025 112.9657 110.0219 108.4504 108.9062 109.8211 106.4711 105.4542 121.127 133.4166 111.6651 121.0684 127.2463 105.9979 127.4678 126.5339 110.442 116.018 133.5331 110.6726 121.3501 127.9769 124.2933 116.1135 119.5869 121.2244 121.5994 117.1759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 -0.0935 175.4816 -87.0891 152.3649 35.9935 178.4836 -0.3631 0.2648 179.4351 -54.3648 73.9788 -171.5046 101.6029 -130.0534 -15.5368 -64.2736 174.5417 58.319 138.0373 16.8525 -99.3702 -146.4448 35.2651 9.913 -168.3772 31.3764 -150.2381 -138.4998 39.8857 -173.3963 6.1395 -1.6657 177.8701 172.6691 -5.8065 1.3514 -177.1242 -0.4387 177.9211 -0.6731 179.5486 -56.4815 67.7042 -178.0612 173.5766 -62.2377 51.9969 60.6872 -175.1271 -60.8925 36.2324 -148.1013 165.4536 -18.8801 -79.9252 95.7411 -58.0093 62.2362 -177.5166 178.2876 -61.4669 58.7803 61.5047 -178.2498 -58.0027 -76.8924 101.611 42.3425 -139.1541 159.7977 -21.6989 0.3178 179.1835 -178.2619 0.6038 -69.2053 168.8779 53.8251 46.4151 -75.5017 169.4455 169.8007 47.8838 -67.1689 171.2337 49.2977 -66.787 -67.8312 170.2328 54.1482 49.2285 -72.7075 171.2078 -0.1507 -179.9566 -178.9987 1.1954 -118.8382 60.2409 3.7228 -177.198 119.9558 -60.965 1.4749 -178.7653 -177.978 1.7818 -0.0706 -179.0421 179.7376 0.7661 179.4178 -0.8005 0.3686 -179.8496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00161 0.00215 0.00254 0.00260 0.00376 0.00446 0.00540 0.00564 0.00612 0.00753 0.00917 0.01131 0.01195 0.01270 0.01452 0.01608 0.01897 0.02074 0.02237 0.02408 0.02621 0.03075 0.03316 0.03504 0.03764 0.03908 0.03919 0.04096 0.04279 0.04314 0.04452 0.04538 0.04575 0.04604 0.04677 0.04787 0.05142 0.05254 0.05383 0.05524 0.05797 0.05950 0.06006 0.06267 0.06523 0.07121 0.07137 0.07779 0.08766 0.08872 0.09200 0.09449 0.09838 0.10051 0.10402 0.10575 0.10653 0.10711 0.11004 0.11593 0.11937 0.12226 0.12610 0.13039 0.13324 0.14084 0.14439 0.15893 0.16222 0.16514 0.17388 0.17912 0.18962 0.19336 0.20463 0.21009 0.21365 0.21809 0.22162 0.22326 0.23422 0.23830 0.23931 0.24426 0.24793 0.25744 0.26758 0.27607 0.28679 0.29431 0.30479 0.31057 0.31437 0.32199 0.32293 0.32393 0.32544 0.32803 0.32943 0.33096 0.33211 0.33410 0.33568 0.33591 0.33905 0.33916 0.34141 0.34370 0.34424 0.34716 0.34989 0.35003 0.35098 0.35461 0.35523 0.35751 0.36565 0.37055 0.37119 0.37437 0.37462 0.37746 0.37951 0.39215 0.42924 0.43138 0.44755 0.46162 0.46355 0.47066 0.50225 0.54286 0.55805 0.58647 0.62331 0.81187 0.83053 0.86629 Angle between quadratic step and forces= 72.05 degrees. 1 2 0.00020437 0.00000029 0.00000003 0.00000001 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 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 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 2.53563 2.75797 2.58386 2.57276 2.27950 2.29296 2.78599 2.79547 2.59782 2.70024 2.62468 2.61252 2.46784 2.61886 2.90817 2.90601 2.06270 2.89039 2.06563 2.06198 2.80878 2.05661 2.06449 2.06840 2.06584 2.06403 2.57296 2.87673 2.06069 2.05858 2.90872 2.07145 2.06692 2.70930 2.03757 2.83972 2.06278 2.07563 2.57910 2.03316 2.03450 2.56824 2.03748 2.03544 2.03801 2.51681 2.05930 2.05014 2.05461 2.03720 1.87143 2.04883 2.14332 2.01794 2.17419 2.23965 1.85884 1.84440 1.97055 1.99436 1.86509 1.94014 1.86423 1.81605 1.95991 1.92161 1.86821 1.93674 1.93060 1.84195 1.96874 1.86383 1.92881 1.92309 1.90635 1.87023 2.17491 1.96181 2.14377 2.18015 2.08964 2.01302 1.93785 1.95668 1.93057 1.87603 1.87963 1.88000 2.03717 1.91562 2.33016 1.93168 1.81543 1.89133 1.95607 1.95350 1.90997 1.97545 1.88681 1.89545 1.91725 1.92762 1.85701 1.86012 2.20103 2.22185 1.97162 1.92024 1.89282 1.90077 1.91674 1.85827 1.84052 2.11407 2.32856 1.94892 2.11304 2.22087 1.85001 2.22473 2.20843 1.92758 2.02490 2.33059 1.93160 2.11796 2.23362 2.16933 2.02656 2.08719 2.11576 2.12231 2.04510 -0.00163 3.06273 -1.51999 2.65927 0.62821 3.11513 -0.00634 0.00462 3.13173 -0.94885 1.29117 -2.99332 1.77331 -2.26986 -0.27117 -1.12179 3.04633 1.01786 2.40920 0.29413 -1.73434 -2.55594 0.61549 0.17301 -2.93874 0.54762 -2.62215 -2.41728 0.69614 -3.02634 0.10715 -0.02907 3.10442 3.01364 -0.10134 0.02359 -3.09140 -0.00766 3.10531 -0.01175 3.13371 -0.98579 1.18166 -3.10775 3.02948 -1.08625 0.90752 1.05919 -3.05654 -1.06277 0.63237 -2.58486 2.88771 -0.32952 -1.39496 1.67100 -1.01245 1.08623 -3.09825 3.11171 -1.07280 1.02591 1.07346 -3.11105 -1.01234 -1.34203 1.77345 0.73902 -2.42870 2.78900 -0.37872 0.00555 3.12734 -3.11126 0.01054 -1.20786 2.94747 0.93943 0.81010 -1.31775 2.95738 2.96358 0.83573 -1.17232 2.98859 0.86041 -1.16565 -1.18388 2.97112 0.94506 0.85920 -1.26899 2.98814 -0.00263 -3.14084 -3.12412 0.02086 -2.07412 1.05140 0.06498 -3.09269 2.09362 -1.06404 0.02574 -3.12004 -3.10630 0.03110 -0.00123 -3.12487 3.13701 0.01337 3.13143 -0.01397 0.00643 -3.13897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -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 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 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 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00011 0.00005 -0.00002 -0.00004 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00006 -0.00003 0.00003 0.00000 -0.00000 -0.00004 0.00004 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00001 0.00005 0.00005 -0.00000 -0.00002 -0.00005 0.00004 -0.00002 -0.00002 -0.00001 0.00004 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00004 -0.00001 -0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00006 -0.00003 -0.00003 -0.00000 0.00003 -0.00003 0.00008 0.00008 0.00015 0.00018 0.00022 0.00013 0.00000 -0.00003 -0.00001 -0.00008 -0.00006 -0.00005 0.00037 0.00040 0.00041 0.00002 0.00003 0.00004 -0.00041 -0.00041 -0.00039 -0.00070 -0.00060 -0.00027 -0.00017 0.00016 0.00006 0.00073 0.00064 0.00036 0.00041 -0.00011 -0.00006 -0.00038 -0.00050 0.00011 -0.00001 -0.00007 0.00006 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00018 -0.00018 -0.00018 -0.00018 -0.00019 -0.00020 0.00006 0.00006 0.00004 0.00005 0.00006 0.00004 0.00008 0.00008 0.00006 0.00000 0.00016 0.00002 0.00018 0.00003 0.00018 0.00003 -0.00013 -0.00012 -0.00028 -0.00003 -0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00006 -0.00004 -0.00003 -0.00002 -0.00007 -0.00003 -0.00005 -0.00010 -0.00006 -0.00006 -0.00012 -0.00008 -0.00005 -0.00003 0.00011 0.00013 0.00011 0.00011 0.00015 0.00015 0.00011 0.00011 0.00007 0.00010 0.00001 0.00004 0.00005 0.00001 0.00003 -0.00000 -0.00002 -0.00007 -0.00002 -0.00007 2.53563 2.75795 2.58385 2.57275 2.27949 2.29296 2.78598 2.79549 2.59776 2.70032 2.62468 2.61251 2.46785 2.61883 2.90815 2.90602 2.06269 2.89040 2.06563 2.06198 2.80879 2.05662 2.06449 2.06840 2.06585 2.06404 2.57296 2.87673 2.06070 2.05859 2.90873 2.07146 2.06691 2.70931 2.03757 2.83971 2.06279 2.07563 2.57913 2.03316 2.03450 2.56825 2.03748 2.03544 2.03801 2.51681 2.05931 2.05014 2.05461 2.03720 1.87145 2.04883 2.14343 2.01799 2.17417 2.23961 1.85883 1.84442 1.97052 1.99438 1.86510 1.94016 1.86421 1.81605 1.95992 1.92162 1.86822 1.93672 1.93061 1.84194 1.96878 1.86385 1.92875 1.92305 1.90638 1.87024 2.17491 1.96177 2.14381 2.18017 2.08962 2.01301 1.93787 1.95666 1.93058 1.87603 1.87963 1.87999 2.03713 1.91561 2.33021 1.93172 1.81542 1.89131 1.95603 1.95354 1.90994 1.97543 1.88680 1.89549 1.91725 1.92763 1.85699 1.86012 2.20103 2.22184 1.97162 1.92026 1.89282 1.90081 1.91673 1.85823 1.84054 2.11408 2.32853 1.94892 2.11308 2.22083 1.85001 2.22474 2.20843 1.92757 2.02490 2.33060 1.93158 2.11798 2.23362 2.16939 2.02653 2.08716 2.11576 2.12234 2.04508 -0.00155 3.06281 -1.51984 2.65945 0.62843 3.11525 -0.00634 0.00459 3.13173 -0.94892 1.29112 -2.99337 1.77368 -2.26946 -0.27076 -1.12176 3.04635 1.01790 2.40879 0.29372 -1.73473 -2.55664 0.61489 0.17275 -2.93890 0.54778 -2.62209 -2.41655 0.69677 -3.02597 0.10757 -0.02918 3.10436 3.01326 -0.10184 0.02370 -3.09141 -0.00772 3.10537 -0.01175 3.13369 -0.98576 1.18167 -3.10774 3.02949 -1.08626 0.90751 1.05920 -3.05655 -1.06278 0.63220 -2.58504 2.88753 -0.32970 -1.39515 1.67080 -1.01240 1.08629 -3.09821 3.11176 -1.07274 1.02595 1.07353 -3.11097 -1.01228 -1.34202 1.77361 0.73904 -2.42852 2.78902 -0.37853 0.00557 3.12721 -3.11138 0.01026 -1.20789 2.94747 0.93943 0.81007 -1.31776 2.95738 2.96352 0.83569 -1.17235 2.98857 0.86033 -1.16568 -1.18392 2.97102 0.94501 0.85914 -1.26910 2.98806 -0.00268 -3.14087 -3.12400 0.02099 -2.07401 1.05151 0.06512 -3.09254 2.09374 -1.06393 0.02582 -3.11995 -3.10629 0.03114 -0.00118 -3.12486 3.13705 0.01337 3.13141 -0.01404 0.00641 -3.13904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001407 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.715898e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3418 1.4595 1.3673 1.3614 1.2063 1.2134 1.4743 1.4793 1.3747 1.4289 1.3889 1.3825 1.3059 1.3858 1.5389 1.5378 1.0915 1.5295 1.0931 1.0912 1.4863 1.0883 1.0925 1.0946 1.0932 1.0922 1.3616 1.5223 1.0905 1.0894 1.5392 1.0962 1.0938 1.4337 1.0782 1.5027 1.0916 1.0984 1.3648 1.0759 1.0766 1.3591 1.0782 1.0771 1.0785 1.3318 1.0897 1.0849 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 116.723 107.2248 117.3893 122.8034 115.6194 124.5719 128.3224 106.5037 105.6765 112.904 114.2686 106.8617 111.1617 106.8127 104.052 112.2947 110.1001 107.0406 110.9673 110.6152 105.5358 112.8006 106.7899 110.5124 110.1847 109.2258 107.1565 124.613 112.4032 122.829 124.9136 119.7274 115.3373 111.0307 112.1094 110.6136 107.4883 107.6949 107.7162 116.7212 109.757 133.5084 110.677 104.0163 108.3651 112.0748 111.927 109.433 113.185 108.1065 108.6015 109.8506 110.4447 106.3989 106.5771 126.1095 127.3025 112.9657 110.0219 108.4504 108.9062 109.8211 106.4711 105.4542 121.127 133.4166 111.6651 121.0684 127.2463 105.9979 127.4678 126.5339 110.442 116.018 133.5331 110.6726 121.3501 127.9769 124.2933 116.1135 119.5869 121.2244 121.5994 117.1759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 -0.0935 175.4816 -87.0891 152.3649 35.9935 178.4836 -0.3631 0.2648 179.4351 -54.3648 73.9788 -171.5046 101.6029 -130.0534 -15.5368 -64.2736 174.5417 58.319 138.0373 16.8525 -99.3702 -146.4448 35.2651 9.913 -168.3772 31.3764 -150.2381 -138.4998 39.8857 -173.3963 6.1395 -1.6657 177.8701 172.6691 -5.8065 1.3514 -177.1242 -0.4387 177.9211 -0.6731 179.5486 -56.4815 67.7042 -178.0612 173.5766 -62.2377 51.9969 60.6872 -175.1271 -60.8925 36.2324 -148.1013 165.4536 -18.8801 -79.9252 95.7411 -58.0093 62.2362 -177.5166 178.2876 -61.4669 58.7803 61.5047 -178.2498 -58.0027 -76.8924 101.611 42.3425 -139.1541 159.7977 -21.6989 0.3178 179.1835 -178.2619 0.6038 -69.2053 168.8779 53.8251 46.4151 -75.5017 169.4455 169.8007 47.8838 -67.1689 171.2337 49.2977 -66.787 -67.8312 170.2328 54.1482 49.2285 -72.7075 171.2078 -0.1507 -179.9566 -178.9987 1.1954 -118.8382 60.2409 3.7228 -177.198 119.9558 -60.965 1.4749 -178.7653 -177.978 1.7818 -0.0706 -179.0421 179.7376 0.7661 179.4178 -0.8005 0.3686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2363.7229061772 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 -0.0598835927 0.000000 3.085652 0.000000 2.257045 4.425249 0.000000 4.780909 4.376574 5.875939 0.000000 2.775835 3.122239 3.601943 2.295975 0.000000 3.821471 4.913590 5.000219 2.287698 2.369144 0.000000 4.366369 6.277031 5.658955 4.430430 4.232966 2.224804 0.000000 2.395423 3.894720 2.414782 3.578456 1.474283 2.888910 4.246435 0.000000 3.718849 4.817294 2.807480 4.280835 2.511543 4.006994 5.477519 1.538939 0.000000 3.464634 2.430310 4.113170 2.737174 1.479299 3.703599 5.639576 2.523572 3.024612 0.000000 1.341796 3.619390 1.206259 4.779091 2.530214 3.905985 4.722759 1.537795 2.538074 3.231215 0.000000 3.712077 3.982216 4.791967 1.213382 1.374708 1.428905 3.604806 2.501860 3.456108 2.415941 3.676143 0.000000 4.936361 5.732869 4.301909 3.935322 2.996096 3.961406 5.638164 2.548287 1.529531 3.518532 3.904492 3.405357 0.000000 3.064079 1.367318 3.756467 4.049360 2.470156 4.689498 6.302618 3.083171 3.676714 1.486340 3.051502 3.600099 4.596540 0.000000 1.459454 3.713264 2.701213 6.174010 4.212065 5.150711 5.286769 3.754153 4.917525 4.714137 2.385712 5.136866 6.254735 3.960308 0.000000 2.452832 5.151997 3.299650 6.981410 5.125016 5.505019 5.031925 4.449431 5.608431 5.916301 3.170692 5.857808 6.877554 5.367181 1.522300 0.000000 3.478541 2.232037 3.507230 5.314318 3.515510 5.796507 7.272074 3.650820 3.910855 2.617164 3.240947 4.787684 5.049133 1.361552 4.027116 5.467273 0.000000 3.079515 5.594520 4.487425 6.855318 5.398828 5.169820 4.218472 4.977410 6.330948 6.359376 4.035750 5.791563 7.392810 6.008620 2.555708 1.539229 6.404329 0.000000 5.145922 6.241722 6.188915 2.881963 3.631617 1.388921 2.262448 4.061985 4.938002 4.891629 5.169060 2.494633 4.532836 6.005108 6.426258 6.600925 7.125448 6.096169 0.000000 3.255822 5.011891 4.675504 3.512575 2.985727 1.382486 1.305923 3.120683 4.476665 4.371136 3.624475 2.530399 4.794110 4.996839 4.358655 4.433852 5.984291 3.898281 2.220658 0.000000 3.733357 2.234508 4.103157 6.243051 4.508211 6.595123 7.818936 4.670784 5.170091 3.717158 3.903592 5.704554 6.390562 2.241245 3.799579 5.297131 1.433699 6.245116 7.969661 6.561113 0.000000 3.491848 1.361447 4.588815 5.727745 4.275670 6.093721 7.235917 4.743061 5.570058 3.585094 4.068990 5.260469 6.680038 2.196720 3.598522 5.099424 2.230816 5.746287 7.454266 6.003529 1.359056 0.000000 5.369577 6.927403 6.489762 4.125020 4.524173 2.191353 1.385840 4.701019 5.706082 5.893878 5.534096 3.572228 5.487381 6.825201 6.458992 6.328776 7.884072 5.595153 1.364803 2.145699 8.594350 8.031378 0.000000 4.367033 7.058518 5.392234 7.862351 6.508283 5.913959 4.472802 5.930216 7.182962 7.613816 5.092175 6.775096 8.152859 7.384989 3.889046 2.536211 7.757337 1.502715 6.596153 4.559549 7.662695 7.232811 5.825978 0.000000 4.980996 7.714275 5.948489 7.773960 6.672871 5.637604 3.839825 6.102206 7.317136 7.936167 5.561926 6.717315 8.078237 7.948457 4.839761 3.587072 8.452463 2.507431 6.055484 4.287664 8.534478 8.082434 5.088063 1.331839 0.000000 2.748837 4.720516 2.898117 3.713852 2.073284 2.379788 3.393729 1.091531 2.128736 3.411502 2.090782 2.555398 2.752358 4.075825 4.052864 4.394954 4.707123 4.695549 3.377256 2.458856 5.637535 5.599069 3.831761 5.432474 5.395649 0.000000 3.949552 4.482955 2.909569 4.648613 2.834113 4.770701 6.361265 2.172412 1.093084 2.791770 2.799734 3.966581 2.175047 3.200148 5.031887 5.939325 3.172822 6.809863 5.796057 5.259107 4.516656 5.104567 6.636404 7.790140 8.071271 3.042556 0.000000 3.975927 5.564399 2.526050 5.254416 3.417824 4.629713 5.742853 2.131461 1.091151 4.030403 2.670078 4.336210 2.169173 4.474099 4.978017 5.451177 4.489681 6.292672 5.485915 4.875453 5.642345 6.156806 6.061862 6.985790 7.112368 2.418201 1.739069 0.000000 4.189912 2.612415 5.141374 2.269546 2.074331 3.801343 5.826845 3.409513 3.972373 1.088313 4.179044 2.419283 4.183431 2.123660 5.416762 6.617246 3.373482 6.872479 4.862506 4.611113 4.284924 3.894304 5.948412 8.146944 8.418873 4.138804 3.797702 5.016418 0.000000 4.211992 3.313056 4.324298 3.200559 2.124722 4.302722 6.321541 2.794087 2.692564 1.092482 3.659364 3.005161 2.991196 2.114742 5.445988 6.620464 2.809620 7.191138 5.358626 5.101419 4.129979 4.298684 6.447181 8.384087 8.668515 3.718956 2.244124 3.731490 1.754819 0.000000 5.131888 6.310583 4.639808 4.003773 3.316457 3.573327 5.010884 2.794763 2.176947 4.183430 4.185031 3.404997 1.094550 5.308674 6.459445 6.869731 5.869345 7.220471 3.888130 4.375756 7.137242 7.309971 4.734005 7.817943 7.575291 2.551370 3.085839 2.532033 4.762525 3.857562 0.000000 5.132167 5.385532 4.882212 3.153526 2.715980 3.762787 5.726748 2.843302 2.189338 3.002174 4.290346 2.918841 1.093195 4.291921 6.523912 7.289899 4.939811 7.701442 4.319642 4.816331 6.292794 6.456049 5.462081 8.572480 8.509755 3.170087 2.553202 3.089167 3.442531 2.431611 1.764164 0.000000 5.836884 6.543706 4.879294 4.878029 4.012875 5.032995 6.654470 3.495809 2.169972 4.317754 4.698795 4.460015 1.092240 5.311301 7.080795 7.700319 5.572633 8.322722 5.507643 5.860253 6.961452 7.407095 6.451407 9.041656 8.969701 3.734020 2.513812 2.502725 4.984475 3.585978 1.765723 1.764867 0.000000 2.022385 3.364615 3.674086 6.249052 4.517877 5.416274 5.569338 4.395853 5.649214 4.860160 3.196413 5.334428 6.916032 3.982306 1.090471 2.180426 4.168179 2.737458 6.701988 4.633401 3.664625 3.131150 6.747368 4.196910 5.205553 4.741247 5.693281 5.857519 5.388243 5.717235 7.150948 7.037495 7.790020 0.000000 2.078110 3.867026 2.392563 6.722895 4.601242 5.891646 6.215752 4.008470 4.895054 4.875872 2.507849 5.709870 6.348492 3.930622 1.089355 2.177755 3.625156 3.502056 7.198501 5.237565 3.312987 3.482305 7.328982 4.705806 5.698951 4.482610 4.821514 4.865225 5.685872 5.456458 6.687312 6.677887 7.052304 1.779401 0.000000 3.376110 5.800924 3.927627 8.021608 6.119206 6.598393 6.060342 5.417865 6.474346 6.792016 4.032173 6.913740 7.813554 6.078793 2.134522 1.096166 5.997754 2.171792 7.691784 5.516099 5.626705 5.509177 7.380171 2.853022 4.076805 5.424817 6.712578 6.238197 7.509215 7.472229 7.849516 8.258934 8.579452 2.597133 2.417927 0.000000 2.638861 5.615151 2.813838 6.988285 5.049790 5.381521 4.897547 4.104112 5.094017 5.960049 2.896404 5.803740 6.344210 5.573737 2.139150 1.093765 5.621788 2.177542 6.401840 4.365850 5.684726 5.671411 6.120018 2.720440 3.505533 3.928093 5.526757 4.763532 6.759420 6.529844 6.269491 6.895574 7.098373 3.059155 2.544030 1.753534 0.000000 4.037044 3.271702 3.435577 5.735072 3.880491 6.208520 7.734435 3.749615 3.581280 3.027373 3.444915 5.196684 4.718052 2.178711 4.610607 5.939123 1.078237 7.001039 7.479249 6.473471 2.256491 3.277643 8.277063 8.261376 8.911725 4.823836 2.653625 4.053132 3.895723 2.833661 5.631242 4.728010 5.051818 4.944424 4.070327 6.446570 5.916147 0.000000 2.710391 5.144921 4.391453 5.868671 4.603305 4.134296 3.217580 4.339937 5.782116 5.668640 3.687412 4.829818 6.698726 5.525381 2.729437 2.170548 6.124326 1.091574 5.042610 2.846780 6.137331 5.547150 4.579788 2.124307 2.608600 3.978966 6.336314 5.874323 6.100368 6.530316 6.476783 6.922669 7.686272 2.884649 3.779882 3.069391 2.597005 6.745744 0.000000 3.571746 5.584189 5.206696 7.254774 5.915167 5.763238 4.879224 5.695583 7.099544 6.721854 4.714424 6.286507 8.181004 6.228008 2.841745 2.155407 6.632774 1.098376 6.715913 4.531315 6.260125 5.605832 6.241946 2.141012 3.210513 5.530527 7.480383 7.152225 7.132516 7.634291 8.075112 8.391751 9.135519 2.601524 3.771872 2.448194 3.065032 7.346105 1.754379 0.000000 5.946760 6.697420 6.857512 2.752627 4.013689 2.152123 3.323192 4.577482 5.210921 5.090267 5.855718 2.769984 4.507491 6.363579 7.295040 7.575159 7.511545 7.137534 1.075903 3.242012 8.458459 7.977436 2.244706 7.667168 7.118143 4.010075 6.019628 5.842972 4.936392 5.410548 3.875275 4.133237 5.385153 7.560736 8.005151 8.670479 7.354587 7.804179 6.082418 7.740631 0.000000 2.294670 4.312109 3.989436 3.902012 2.833980 2.146292 2.136922 2.861097 4.359566 4.097888 2.929264 2.832991 5.003527 4.413147 3.307425 3.470810 5.299905 3.044981 3.243159 1.076612 5.722402 5.157382 3.199777 3.961201 3.998533 2.443461 5.006967 4.717222 4.456080 4.921368 4.770194 5.076229 6.059956 3.561052 4.226342 4.548999 3.542949 5.861323 2.031287 3.644532 4.213198 0.000000 4.462955 3.274273 4.539356 7.309622 5.508296 7.587094 8.704287 5.512228 5.897522 4.742737 4.586062 6.741762 7.188996 3.287759 4.239906 5.652310 2.258021 6.734231 8.967474 7.474771 1.078190 2.180397 9.541526 8.105471 9.074206 6.465199 5.182916 6.235615 5.338719 5.054470 7.959345 7.173460 7.673545 4.123961 3.541801 5.788094 6.046392 2.743075 6.780650 6.704399 9.482021 6.586769 0.000000 4.035389 2.073692 5.381562 6.339176 5.068373 6.634944 7.579475 5.591582 6.544709 4.480046 4.843161 5.911039 7.644682 3.191080 3.886356 5.287030 3.300237 5.777452 7.967009 6.419194 2.241364 1.077106 8.444895 7.270808 8.190499 6.353056 6.143108 7.109929 4.639262 5.276405 8.211773 7.398848 8.416929 3.147180 3.880896 5.584704 6.024222 4.331337 5.656732 5.432877 8.537789 5.534092 2.744136 0.000000 6.379923 7.993143 7.434524 5.034410 5.582150 3.247051 2.153787 5.708270 6.627184 6.944419 6.532965 4.592172 6.300659 7.901699 7.404107 7.137855 8.956833 6.301231 2.199367 3.167688 9.666305 9.092304 1.078466 6.320533 5.402880 4.785473 7.596663 6.914207 6.967811 7.460566 5.448921 6.303554 7.197968 7.696978 8.291102 8.153827 6.893533 9.330167 5.337702 6.944687 2.768861 4.185871 10.606095 9.477230 0.000000 5.071588 7.733528 5.886930 8.877445 7.411506 6.968623 5.554445 6.756341 7.936976 8.444248 5.764975 7.776225 8.994350 8.083648 4.330079 2.874182 8.317105 2.210706 7.674191 5.627139 8.101053 7.741309 6.898509 1.089736 2.096309 6.321169 8.484042 7.652574 9.022953 9.194792 8.697183 9.466368 9.835303 4.623915 4.991809 2.767937 3.082929 8.795452 3.082141 2.566872 8.742891 4.979431 8.416591 7.718916 7.360895 0.000000 6.008028 8.790926 6.790761 8.718747 7.661516 6.522982 4.596180 7.020693 8.149263 8.957005 6.502062 7.669884 8.860852 8.995132 5.816950 4.471720 9.463956 3.495424 6.797785 5.209029 9.551898 9.137552 5.721093 2.109222 1.084887 6.253881 8.942514 7.856584 9.453502 9.652167 8.286402 9.350930 9.705482 6.213533 6.612979 4.812880 4.293395 9.878366 3.690906 4.123357 7.835098 5.021308 10.053682 9.238561 5.864555 2.432373 0.000000 4.721682 7.339553 5.824296 6.897755 6.008583 4.711258 2.787856 5.554202 6.800184 7.342095 5.267704 5.886824 7.409112 7.529433 4.893809 3.884301 8.173687 2.766293 5.020610 3.387551 8.386927 7.881028 4.010680 2.115042 1.087255 4.762279 7.618036 6.699413 7.753761 8.072255 6.844749 7.771971 8.339352 5.246818 5.822319 4.600319 3.766328 8.640961 2.410154 3.513220 6.078254 3.301541 9.036343 8.049250 4.327524 3.076084 1.853795 0.000000 C18H23N3O4 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 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2480821 0.2110005 0.1454620 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= 1.80D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 711 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26034524483 -1165.26034524 1 1.160498960221e+03 -7.443860196047e+03 2.754437867997e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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. 14851 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 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 78.24% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.30D+02 4.69D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 5.57D+01 1.11D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 6.12D-01 7.39D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 3.19D-03 3.49D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 6.97D-06 1.48D-04. 126 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 1.01D-08 4.78D-06. 37 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.24D-11 2.12D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.47D-14 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 886 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.284 17.168 262.044 -6.312 1.851 193.654 351.228 22.438 384.708 -13.010 -11.281 318.337 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63887.600S Wed Jan 19 05:42:50 2022 -1.03581254e+00 -7.57847534e-01 5.41726721e-01 2.56283988e+02 1.71677001e+01 2.62044315e+02 -6.31166141e+00 1.85122712e+00 1.93653891e+02 -3.9743 -0.0009 -0.0005 -0.0005 1.3551 1.9121 19.3311 25.9192 45.0300 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3193 25.9101 45.0295 47.7786 55.8526 60.3484 64.0239 74.4828 81.9923 97.2910 105.7536 115.1209 125.6812 127.5855 151.2257 167.5750 199.6806 220.2600 229.6534 258.3868 259.0850 288.3984 301.9789 338.0255 355.5045 368.0453 382.1549 418.8491 436.3633 438.5474 492.8146 522.6193 561.4213 601.9865 613.2788 639.9767 652.3347 665.3402 672.9621 714.7932 752.2533 755.4690 761.0374 763.2851 775.6012 789.6382 830.0643 847.4765 859.3227 868.5365 879.3310 888.1076 889.2335 890.7226 907.0523 918.8571 928.3605 937.6114 954.1102 970.5590 979.4607 980.3596 1007.9283 1030.4934 1033.2993 1039.0675 1051.7888 1062.5730 1084.4914 1096.9023 1103.8512 1107.7513 1120.1259 1133.0649 1149.6535 1166.5799 1178.5471 1207.9911 1228.5108 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 19-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] 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 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF356/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF356 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 92 92 2363.7229061772 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 -0.0598835927 0.000000 3.085652 0.000000 2.257045 4.425249 0.000000 4.780909 4.376574 5.875939 0.000000 2.775835 3.122239 3.601943 2.295975 0.000000 3.821471 4.913590 5.000219 2.287698 2.369144 0.000000 4.366369 6.277031 5.658955 4.430430 4.232966 2.224804 0.000000 2.395423 3.894720 2.414782 3.578456 1.474283 2.888910 4.246435 0.000000 3.718849 4.817294 2.807480 4.280835 2.511543 4.006994 5.477519 1.538939 0.000000 3.464634 2.430310 4.113170 2.737174 1.479299 3.703599 5.639576 2.523572 3.024612 0.000000 1.341796 3.619390 1.206259 4.779091 2.530214 3.905985 4.722759 1.537795 2.538074 3.231215 0.000000 3.712077 3.982216 4.791967 1.213382 1.374708 1.428905 3.604806 2.501860 3.456108 2.415941 3.676143 0.000000 4.936361 5.732869 4.301909 3.935322 2.996096 3.961406 5.638164 2.548287 1.529531 3.518532 3.904492 3.405357 0.000000 3.064079 1.367318 3.756467 4.049360 2.470156 4.689498 6.302618 3.083171 3.676714 1.486340 3.051502 3.600099 4.596540 0.000000 1.459454 3.713264 2.701213 6.174010 4.212065 5.150711 5.286769 3.754153 4.917525 4.714137 2.385712 5.136866 6.254735 3.960308 0.000000 2.452832 5.151997 3.299650 6.981410 5.125016 5.505019 5.031925 4.449431 5.608431 5.916301 3.170692 5.857808 6.877554 5.367181 1.522300 0.000000 3.478541 2.232037 3.507230 5.314318 3.515510 5.796507 7.272074 3.650820 3.910855 2.617164 3.240947 4.787684 5.049133 1.361552 4.027116 5.467273 0.000000 3.079515 5.594520 4.487425 6.855318 5.398828 5.169820 4.218472 4.977410 6.330948 6.359376 4.035750 5.791563 7.392810 6.008620 2.555708 1.539229 6.404329 0.000000 5.145922 6.241722 6.188915 2.881963 3.631617 1.388921 2.262448 4.061985 4.938002 4.891629 5.169060 2.494633 4.532836 6.005108 6.426258 6.600925 7.125448 6.096169 0.000000 3.255822 5.011891 4.675504 3.512575 2.985727 1.382486 1.305923 3.120683 4.476665 4.371136 3.624475 2.530399 4.794110 4.996839 4.358655 4.433852 5.984291 3.898281 2.220658 0.000000 3.733357 2.234508 4.103157 6.243051 4.508211 6.595123 7.818936 4.670784 5.170091 3.717158 3.903592 5.704554 6.390562 2.241245 3.799579 5.297131 1.433699 6.245116 7.969661 6.561113 0.000000 3.491848 1.361447 4.588815 5.727745 4.275670 6.093721 7.235917 4.743061 5.570058 3.585094 4.068990 5.260469 6.680038 2.196720 3.598522 5.099424 2.230816 5.746287 7.454266 6.003529 1.359056 0.000000 5.369577 6.927403 6.489762 4.125020 4.524173 2.191353 1.385840 4.701019 5.706082 5.893878 5.534096 3.572228 5.487381 6.825201 6.458992 6.328776 7.884072 5.595153 1.364803 2.145699 8.594350 8.031378 0.000000 4.367033 7.058518 5.392234 7.862351 6.508283 5.913959 4.472802 5.930216 7.182962 7.613816 5.092175 6.775096 8.152859 7.384989 3.889046 2.536211 7.757337 1.502715 6.596153 4.559549 7.662695 7.232811 5.825978 0.000000 4.980996 7.714275 5.948489 7.773960 6.672871 5.637604 3.839825 6.102206 7.317136 7.936167 5.561926 6.717315 8.078237 7.948457 4.839761 3.587072 8.452463 2.507431 6.055484 4.287664 8.534478 8.082434 5.088063 1.331839 0.000000 2.748837 4.720516 2.898117 3.713852 2.073284 2.379788 3.393729 1.091531 2.128736 3.411502 2.090782 2.555398 2.752358 4.075825 4.052864 4.394954 4.707123 4.695549 3.377256 2.458856 5.637535 5.599069 3.831761 5.432474 5.395649 0.000000 3.949552 4.482955 2.909569 4.648613 2.834113 4.770701 6.361265 2.172412 1.093084 2.791770 2.799734 3.966581 2.175047 3.200148 5.031887 5.939325 3.172822 6.809863 5.796057 5.259107 4.516656 5.104567 6.636404 7.790140 8.071271 3.042556 0.000000 3.975927 5.564399 2.526050 5.254416 3.417824 4.629713 5.742853 2.131461 1.091151 4.030403 2.670078 4.336210 2.169173 4.474099 4.978017 5.451177 4.489681 6.292672 5.485915 4.875453 5.642345 6.156806 6.061862 6.985790 7.112368 2.418201 1.739069 0.000000 4.189912 2.612415 5.141374 2.269546 2.074331 3.801343 5.826845 3.409513 3.972373 1.088313 4.179044 2.419283 4.183431 2.123660 5.416762 6.617246 3.373482 6.872479 4.862506 4.611113 4.284924 3.894304 5.948412 8.146944 8.418873 4.138804 3.797702 5.016418 0.000000 4.211992 3.313056 4.324298 3.200559 2.124722 4.302722 6.321541 2.794087 2.692564 1.092482 3.659364 3.005161 2.991196 2.114742 5.445988 6.620464 2.809620 7.191138 5.358626 5.101419 4.129979 4.298684 6.447181 8.384087 8.668515 3.718956 2.244124 3.731490 1.754819 0.000000 5.131888 6.310583 4.639808 4.003773 3.316457 3.573327 5.010884 2.794763 2.176947 4.183430 4.185031 3.404997 1.094550 5.308674 6.459445 6.869731 5.869345 7.220471 3.888130 4.375756 7.137242 7.309971 4.734005 7.817943 7.575291 2.551370 3.085839 2.532033 4.762525 3.857562 0.000000 5.132167 5.385532 4.882212 3.153526 2.715980 3.762787 5.726748 2.843302 2.189338 3.002174 4.290346 2.918841 1.093195 4.291921 6.523912 7.289899 4.939811 7.701442 4.319642 4.816331 6.292794 6.456049 5.462081 8.572480 8.509755 3.170087 2.553202 3.089167 3.442531 2.431611 1.764164 0.000000 5.836884 6.543706 4.879294 4.878029 4.012875 5.032995 6.654470 3.495809 2.169972 4.317754 4.698795 4.460015 1.092240 5.311301 7.080795 7.700319 5.572633 8.322722 5.507643 5.860253 6.961452 7.407095 6.451407 9.041656 8.969701 3.734020 2.513812 2.502725 4.984475 3.585978 1.765723 1.764867 0.000000 2.022385 3.364615 3.674086 6.249052 4.517877 5.416274 5.569338 4.395853 5.649214 4.860160 3.196413 5.334428 6.916032 3.982306 1.090471 2.180426 4.168179 2.737458 6.701988 4.633401 3.664625 3.131150 6.747368 4.196910 5.205553 4.741247 5.693281 5.857519 5.388243 5.717235 7.150948 7.037495 7.790020 0.000000 2.078110 3.867026 2.392563 6.722895 4.601242 5.891646 6.215752 4.008470 4.895054 4.875872 2.507849 5.709870 6.348492 3.930622 1.089355 2.177755 3.625156 3.502056 7.198501 5.237565 3.312987 3.482305 7.328982 4.705806 5.698951 4.482610 4.821514 4.865225 5.685872 5.456458 6.687312 6.677887 7.052304 1.779401 0.000000 3.376110 5.800924 3.927627 8.021608 6.119206 6.598393 6.060342 5.417865 6.474346 6.792016 4.032173 6.913740 7.813554 6.078793 2.134522 1.096166 5.997754 2.171792 7.691784 5.516099 5.626705 5.509177 7.380171 2.853022 4.076805 5.424817 6.712578 6.238197 7.509215 7.472229 7.849516 8.258934 8.579452 2.597133 2.417927 0.000000 2.638861 5.615151 2.813838 6.988285 5.049790 5.381521 4.897547 4.104112 5.094017 5.960049 2.896404 5.803740 6.344210 5.573737 2.139150 1.093765 5.621788 2.177542 6.401840 4.365850 5.684726 5.671411 6.120018 2.720440 3.505533 3.928093 5.526757 4.763532 6.759420 6.529844 6.269491 6.895574 7.098373 3.059155 2.544030 1.753534 0.000000 4.037044 3.271702 3.435577 5.735072 3.880491 6.208520 7.734435 3.749615 3.581280 3.027373 3.444915 5.196684 4.718052 2.178711 4.610607 5.939123 1.078237 7.001039 7.479249 6.473471 2.256491 3.277643 8.277063 8.261376 8.911725 4.823836 2.653625 4.053132 3.895723 2.833661 5.631242 4.728010 5.051818 4.944424 4.070327 6.446570 5.916147 0.000000 2.710391 5.144921 4.391453 5.868671 4.603305 4.134296 3.217580 4.339937 5.782116 5.668640 3.687412 4.829818 6.698726 5.525381 2.729437 2.170548 6.124326 1.091574 5.042610 2.846780 6.137331 5.547150 4.579788 2.124307 2.608600 3.978966 6.336314 5.874323 6.100368 6.530316 6.476783 6.922669 7.686272 2.884649 3.779882 3.069391 2.597005 6.745744 0.000000 3.571746 5.584189 5.206696 7.254774 5.915167 5.763238 4.879224 5.695583 7.099544 6.721854 4.714424 6.286507 8.181004 6.228008 2.841745 2.155407 6.632774 1.098376 6.715913 4.531315 6.260125 5.605832 6.241946 2.141012 3.210513 5.530527 7.480383 7.152225 7.132516 7.634291 8.075112 8.391751 9.135519 2.601524 3.771872 2.448194 3.065032 7.346105 1.754379 0.000000 5.946760 6.697420 6.857512 2.752627 4.013689 2.152123 3.323192 4.577482 5.210921 5.090267 5.855718 2.769984 4.507491 6.363579 7.295040 7.575159 7.511545 7.137534 1.075903 3.242012 8.458459 7.977436 2.244706 7.667168 7.118143 4.010075 6.019628 5.842972 4.936392 5.410548 3.875275 4.133237 5.385153 7.560736 8.005151 8.670479 7.354587 7.804179 6.082418 7.740631 0.000000 2.294670 4.312109 3.989436 3.902012 2.833980 2.146292 2.136922 2.861097 4.359566 4.097888 2.929264 2.832991 5.003527 4.413147 3.307425 3.470810 5.299905 3.044981 3.243159 1.076612 5.722402 5.157382 3.199777 3.961201 3.998533 2.443461 5.006967 4.717222 4.456080 4.921368 4.770194 5.076229 6.059956 3.561052 4.226342 4.548999 3.542949 5.861323 2.031287 3.644532 4.213198 0.000000 4.462955 3.274273 4.539356 7.309622 5.508296 7.587094 8.704287 5.512228 5.897522 4.742737 4.586062 6.741762 7.188996 3.287759 4.239906 5.652310 2.258021 6.734231 8.967474 7.474771 1.078190 2.180397 9.541526 8.105471 9.074206 6.465199 5.182916 6.235615 5.338719 5.054470 7.959345 7.173460 7.673545 4.123961 3.541801 5.788094 6.046392 2.743075 6.780650 6.704399 9.482021 6.586769 0.000000 4.035389 2.073692 5.381562 6.339176 5.068373 6.634944 7.579475 5.591582 6.544709 4.480046 4.843161 5.911039 7.644682 3.191080 3.886356 5.287030 3.300237 5.777452 7.967009 6.419194 2.241364 1.077106 8.444895 7.270808 8.190499 6.353056 6.143108 7.109929 4.639262 5.276405 8.211773 7.398848 8.416929 3.147180 3.880896 5.584704 6.024222 4.331337 5.656732 5.432877 8.537789 5.534092 2.744136 0.000000 6.379923 7.993143 7.434524 5.034410 5.582150 3.247051 2.153787 5.708270 6.627184 6.944419 6.532965 4.592172 6.300659 7.901699 7.404107 7.137855 8.956833 6.301231 2.199367 3.167688 9.666305 9.092304 1.078466 6.320533 5.402880 4.785473 7.596663 6.914207 6.967811 7.460566 5.448921 6.303554 7.197968 7.696978 8.291102 8.153827 6.893533 9.330167 5.337702 6.944687 2.768861 4.185871 10.606095 9.477230 0.000000 5.071588 7.733528 5.886930 8.877445 7.411506 6.968623 5.554445 6.756341 7.936976 8.444248 5.764975 7.776225 8.994350 8.083648 4.330079 2.874182 8.317105 2.210706 7.674191 5.627139 8.101053 7.741309 6.898509 1.089736 2.096309 6.321169 8.484042 7.652574 9.022953 9.194792 8.697183 9.466368 9.835303 4.623915 4.991809 2.767937 3.082929 8.795452 3.082141 2.566872 8.742891 4.979431 8.416591 7.718916 7.360895 0.000000 6.008028 8.790926 6.790761 8.718747 7.661516 6.522982 4.596180 7.020693 8.149263 8.957005 6.502062 7.669884 8.860852 8.995132 5.816950 4.471720 9.463956 3.495424 6.797785 5.209029 9.551898 9.137552 5.721093 2.109222 1.084887 6.253881 8.942514 7.856584 9.453502 9.652167 8.286402 9.350930 9.705482 6.213533 6.612979 4.812880 4.293395 9.878366 3.690906 4.123357 7.835098 5.021308 10.053682 9.238561 5.864555 2.432373 0.000000 4.721682 7.339553 5.824296 6.897755 6.008583 4.711258 2.787856 5.554202 6.800184 7.342095 5.267704 5.886824 7.409112 7.529433 4.893809 3.884301 8.173687 2.766293 5.020610 3.387551 8.386927 7.881028 4.010680 2.115042 1.087255 4.762279 7.618036 6.699413 7.753761 8.072255 6.844749 7.771971 8.339352 5.246818 5.822319 4.600319 3.766328 8.640961 2.410154 3.513220 6.078254 3.301541 9.036343 8.049250 4.327524 3.076084 1.853795 0.000000 C18H23N3O4 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 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2480821 0.2110005 0.1454620 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= 1.80D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 711 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26034524473 -1165.26034524 1 1.160498960931e+03 -7.443860195565e+03 2.754437866805e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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. PT387.500S Wed Jan 19 05:43:41 2022 GINC-ESTREMERA PAULAPLA 19-Jan-2022 0 Wavefunction pefurazoate CONF356 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2603452 RMSD=2.555e-09 Dipole=-1.2805047,-0.3467983,0.4251453 Quadrupole=-0.3108961,4.5339429,-4.2230467,4.7214481,3.2956837,10.4074199 PG=C01 [X(C18H23N3O4)] 0 -0.4241297413 -1.2806559387 0.0660962288 0 -2.4115904311 -0.1172980794 -1.9876439368 0 -1.2887403682 -1.2139895312 2.1499046867 0 0.3386135356 3.2249185604 -1.3392897809 0 -0.5119218487 1.4887665556 -0.1007968519 0 1.8237578474 1.7785708108 -0.3718256729 0 3.5844282941 0.4278823913 -0.2123519608 0 -0.3970766818 0.8238208514 1.209992141 0 -1.12647575 1.5828376841 2.3325803266 0 -1.8733321055 1.7970603212 -0.5905330679 0 -0.7878554305 -0.6634646033 1.200642639 0 0.5003800737 2.2435774298 -0.6442376234 0 -0.641005332 3.0270363389 2.4670144995 0 -2.6848579126 0.5775044913 -0.842160023 0 -0.6581075239 -2.7196081304 -0.0022953129 0 0.5212134314 -3.4843367022 0.5823335334 0 -3.6714981806 -0.0519525008 -0.1463528244 0 1.7922436921 -3.390350635 -0.2807276752 0 2.9422574962 2.5963612751 -0.275492952 0 2.2861493557 0.4759808478 -0.3449900119 0 -4.0285107943 -1.2152275437 -0.9045265555 0 -3.2332433513 -1.2026860767 -2.0065363807 0 4.0044816724 1.7474310528 -0.1585152137 0 3.0044542993 -3.9652080581 0.3962040939 0 4.1000849971 -3.2681362405 0.6919718128 0 0.6629914611 0.8176843742 1.4701047682 0 -2.2067937519 1.546873853 2.1699364187 0 -0.9516595903 1.0310867043 3.257577565 0 -1.7550732253 2.365905321 -1.5107803127 0 -2.3994513406 2.439034789 0.1198081668 0 0.4357874729 3.0631111299 2.6600317547 0 -0.8324888934 3.6113087162 1.563114423 0 -1.1441659302 3.5260675524 3.2981497794 0 -0.7865301392 -2.9159834613 -1.0672230677 0 -1.586957304 -2.9415974173 0.5217788017 0 0.224649484 -4.5335736674 0.6951662292 0 0.7155289406 -3.1082011437 1.5908396401 0 -4.0816954073 0.26253737 0.7999189105 0 1.9921496629 -2.3488924858 -0.5394473159 0 1.6094425784 -3.9168021313 -1.2272273531 0 2.8522346203 3.6679805783 -0.3085823249 0 1.6108504233 -0.3556205516 -0.4522429795 0 -4.7758550155 -1.9531391924 -0.6606900972 0 -3.1413679189 -1.8499834087 -2.8625288829 0 5.0464359487 2.0002833806 -0.0423862474 0 2.9493094878 -5.0201168304 0.6638800561 0 4.9444263252 -3.7322850345 1.1906038402 0 4.1891337854 -2.2136903711 0.4422984046 Gaussian 16 19-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF356/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pefurazoate CONF356 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 92 92 2363.7229061772 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 -0.0598835927 0.000000 3.085652 0.000000 2.257045 4.425249 0.000000 4.780909 4.376574 5.875939 0.000000 2.775835 3.122239 3.601943 2.295975 0.000000 3.821471 4.913590 5.000219 2.287698 2.369144 0.000000 4.366369 6.277031 5.658955 4.430430 4.232966 2.224804 0.000000 2.395423 3.894720 2.414782 3.578456 1.474283 2.888910 4.246435 0.000000 3.718849 4.817294 2.807480 4.280835 2.511543 4.006994 5.477519 1.538939 0.000000 3.464634 2.430310 4.113170 2.737174 1.479299 3.703599 5.639576 2.523572 3.024612 0.000000 1.341796 3.619390 1.206259 4.779091 2.530214 3.905985 4.722759 1.537795 2.538074 3.231215 0.000000 3.712077 3.982216 4.791967 1.213382 1.374708 1.428905 3.604806 2.501860 3.456108 2.415941 3.676143 0.000000 4.936361 5.732869 4.301909 3.935322 2.996096 3.961406 5.638164 2.548287 1.529531 3.518532 3.904492 3.405357 0.000000 3.064079 1.367318 3.756467 4.049360 2.470156 4.689498 6.302618 3.083171 3.676714 1.486340 3.051502 3.600099 4.596540 0.000000 1.459454 3.713264 2.701213 6.174010 4.212065 5.150711 5.286769 3.754153 4.917525 4.714137 2.385712 5.136866 6.254735 3.960308 0.000000 2.452832 5.151997 3.299650 6.981410 5.125016 5.505019 5.031925 4.449431 5.608431 5.916301 3.170692 5.857808 6.877554 5.367181 1.522300 0.000000 3.478541 2.232037 3.507230 5.314318 3.515510 5.796507 7.272074 3.650820 3.910855 2.617164 3.240947 4.787684 5.049133 1.361552 4.027116 5.467273 0.000000 3.079515 5.594520 4.487425 6.855318 5.398828 5.169820 4.218472 4.977410 6.330948 6.359376 4.035750 5.791563 7.392810 6.008620 2.555708 1.539229 6.404329 0.000000 5.145922 6.241722 6.188915 2.881963 3.631617 1.388921 2.262448 4.061985 4.938002 4.891629 5.169060 2.494633 4.532836 6.005108 6.426258 6.600925 7.125448 6.096169 0.000000 3.255822 5.011891 4.675504 3.512575 2.985727 1.382486 1.305923 3.120683 4.476665 4.371136 3.624475 2.530399 4.794110 4.996839 4.358655 4.433852 5.984291 3.898281 2.220658 0.000000 3.733357 2.234508 4.103157 6.243051 4.508211 6.595123 7.818936 4.670784 5.170091 3.717158 3.903592 5.704554 6.390562 2.241245 3.799579 5.297131 1.433699 6.245116 7.969661 6.561113 0.000000 3.491848 1.361447 4.588815 5.727745 4.275670 6.093721 7.235917 4.743061 5.570058 3.585094 4.068990 5.260469 6.680038 2.196720 3.598522 5.099424 2.230816 5.746287 7.454266 6.003529 1.359056 0.000000 5.369577 6.927403 6.489762 4.125020 4.524173 2.191353 1.385840 4.701019 5.706082 5.893878 5.534096 3.572228 5.487381 6.825201 6.458992 6.328776 7.884072 5.595153 1.364803 2.145699 8.594350 8.031378 0.000000 4.367033 7.058518 5.392234 7.862351 6.508283 5.913959 4.472802 5.930216 7.182962 7.613816 5.092175 6.775096 8.152859 7.384989 3.889046 2.536211 7.757337 1.502715 6.596153 4.559549 7.662695 7.232811 5.825978 0.000000 4.980996 7.714275 5.948489 7.773960 6.672871 5.637604 3.839825 6.102206 7.317136 7.936167 5.561926 6.717315 8.078237 7.948457 4.839761 3.587072 8.452463 2.507431 6.055484 4.287664 8.534478 8.082434 5.088063 1.331839 0.000000 2.748837 4.720516 2.898117 3.713852 2.073284 2.379788 3.393729 1.091531 2.128736 3.411502 2.090782 2.555398 2.752358 4.075825 4.052864 4.394954 4.707123 4.695549 3.377256 2.458856 5.637535 5.599069 3.831761 5.432474 5.395649 0.000000 3.949552 4.482955 2.909569 4.648613 2.834113 4.770701 6.361265 2.172412 1.093084 2.791770 2.799734 3.966581 2.175047 3.200148 5.031887 5.939325 3.172822 6.809863 5.796057 5.259107 4.516656 5.104567 6.636404 7.790140 8.071271 3.042556 0.000000 3.975927 5.564399 2.526050 5.254416 3.417824 4.629713 5.742853 2.131461 1.091151 4.030403 2.670078 4.336210 2.169173 4.474099 4.978017 5.451177 4.489681 6.292672 5.485915 4.875453 5.642345 6.156806 6.061862 6.985790 7.112368 2.418201 1.739069 0.000000 4.189912 2.612415 5.141374 2.269546 2.074331 3.801343 5.826845 3.409513 3.972373 1.088313 4.179044 2.419283 4.183431 2.123660 5.416762 6.617246 3.373482 6.872479 4.862506 4.611113 4.284924 3.894304 5.948412 8.146944 8.418873 4.138804 3.797702 5.016418 0.000000 4.211992 3.313056 4.324298 3.200559 2.124722 4.302722 6.321541 2.794087 2.692564 1.092482 3.659364 3.005161 2.991196 2.114742 5.445988 6.620464 2.809620 7.191138 5.358626 5.101419 4.129979 4.298684 6.447181 8.384087 8.668515 3.718956 2.244124 3.731490 1.754819 0.000000 5.131888 6.310583 4.639808 4.003773 3.316457 3.573327 5.010884 2.794763 2.176947 4.183430 4.185031 3.404997 1.094550 5.308674 6.459445 6.869731 5.869345 7.220471 3.888130 4.375756 7.137242 7.309971 4.734005 7.817943 7.575291 2.551370 3.085839 2.532033 4.762525 3.857562 0.000000 5.132167 5.385532 4.882212 3.153526 2.715980 3.762787 5.726748 2.843302 2.189338 3.002174 4.290346 2.918841 1.093195 4.291921 6.523912 7.289899 4.939811 7.701442 4.319642 4.816331 6.292794 6.456049 5.462081 8.572480 8.509755 3.170087 2.553202 3.089167 3.442531 2.431611 1.764164 0.000000 5.836884 6.543706 4.879294 4.878029 4.012875 5.032995 6.654470 3.495809 2.169972 4.317754 4.698795 4.460015 1.092240 5.311301 7.080795 7.700319 5.572633 8.322722 5.507643 5.860253 6.961452 7.407095 6.451407 9.041656 8.969701 3.734020 2.513812 2.502725 4.984475 3.585978 1.765723 1.764867 0.000000 2.022385 3.364615 3.674086 6.249052 4.517877 5.416274 5.569338 4.395853 5.649214 4.860160 3.196413 5.334428 6.916032 3.982306 1.090471 2.180426 4.168179 2.737458 6.701988 4.633401 3.664625 3.131150 6.747368 4.196910 5.205553 4.741247 5.693281 5.857519 5.388243 5.717235 7.150948 7.037495 7.790020 0.000000 2.078110 3.867026 2.392563 6.722895 4.601242 5.891646 6.215752 4.008470 4.895054 4.875872 2.507849 5.709870 6.348492 3.930622 1.089355 2.177755 3.625156 3.502056 7.198501 5.237565 3.312987 3.482305 7.328982 4.705806 5.698951 4.482610 4.821514 4.865225 5.685872 5.456458 6.687312 6.677887 7.052304 1.779401 0.000000 3.376110 5.800924 3.927627 8.021608 6.119206 6.598393 6.060342 5.417865 6.474346 6.792016 4.032173 6.913740 7.813554 6.078793 2.134522 1.096166 5.997754 2.171792 7.691784 5.516099 5.626705 5.509177 7.380171 2.853022 4.076805 5.424817 6.712578 6.238197 7.509215 7.472229 7.849516 8.258934 8.579452 2.597133 2.417927 0.000000 2.638861 5.615151 2.813838 6.988285 5.049790 5.381521 4.897547 4.104112 5.094017 5.960049 2.896404 5.803740 6.344210 5.573737 2.139150 1.093765 5.621788 2.177542 6.401840 4.365850 5.684726 5.671411 6.120018 2.720440 3.505533 3.928093 5.526757 4.763532 6.759420 6.529844 6.269491 6.895574 7.098373 3.059155 2.544030 1.753534 0.000000 4.037044 3.271702 3.435577 5.735072 3.880491 6.208520 7.734435 3.749615 3.581280 3.027373 3.444915 5.196684 4.718052 2.178711 4.610607 5.939123 1.078237 7.001039 7.479249 6.473471 2.256491 3.277643 8.277063 8.261376 8.911725 4.823836 2.653625 4.053132 3.895723 2.833661 5.631242 4.728010 5.051818 4.944424 4.070327 6.446570 5.916147 0.000000 2.710391 5.144921 4.391453 5.868671 4.603305 4.134296 3.217580 4.339937 5.782116 5.668640 3.687412 4.829818 6.698726 5.525381 2.729437 2.170548 6.124326 1.091574 5.042610 2.846780 6.137331 5.547150 4.579788 2.124307 2.608600 3.978966 6.336314 5.874323 6.100368 6.530316 6.476783 6.922669 7.686272 2.884649 3.779882 3.069391 2.597005 6.745744 0.000000 3.571746 5.584189 5.206696 7.254774 5.915167 5.763238 4.879224 5.695583 7.099544 6.721854 4.714424 6.286507 8.181004 6.228008 2.841745 2.155407 6.632774 1.098376 6.715913 4.531315 6.260125 5.605832 6.241946 2.141012 3.210513 5.530527 7.480383 7.152225 7.132516 7.634291 8.075112 8.391751 9.135519 2.601524 3.771872 2.448194 3.065032 7.346105 1.754379 0.000000 5.946760 6.697420 6.857512 2.752627 4.013689 2.152123 3.323192 4.577482 5.210921 5.090267 5.855718 2.769984 4.507491 6.363579 7.295040 7.575159 7.511545 7.137534 1.075903 3.242012 8.458459 7.977436 2.244706 7.667168 7.118143 4.010075 6.019628 5.842972 4.936392 5.410548 3.875275 4.133237 5.385153 7.560736 8.005151 8.670479 7.354587 7.804179 6.082418 7.740631 0.000000 2.294670 4.312109 3.989436 3.902012 2.833980 2.146292 2.136922 2.861097 4.359566 4.097888 2.929264 2.832991 5.003527 4.413147 3.307425 3.470810 5.299905 3.044981 3.243159 1.076612 5.722402 5.157382 3.199777 3.961201 3.998533 2.443461 5.006967 4.717222 4.456080 4.921368 4.770194 5.076229 6.059956 3.561052 4.226342 4.548999 3.542949 5.861323 2.031287 3.644532 4.213198 0.000000 4.462955 3.274273 4.539356 7.309622 5.508296 7.587094 8.704287 5.512228 5.897522 4.742737 4.586062 6.741762 7.188996 3.287759 4.239906 5.652310 2.258021 6.734231 8.967474 7.474771 1.078190 2.180397 9.541526 8.105471 9.074206 6.465199 5.182916 6.235615 5.338719 5.054470 7.959345 7.173460 7.673545 4.123961 3.541801 5.788094 6.046392 2.743075 6.780650 6.704399 9.482021 6.586769 0.000000 4.035389 2.073692 5.381562 6.339176 5.068373 6.634944 7.579475 5.591582 6.544709 4.480046 4.843161 5.911039 7.644682 3.191080 3.886356 5.287030 3.300237 5.777452 7.967009 6.419194 2.241364 1.077106 8.444895 7.270808 8.190499 6.353056 6.143108 7.109929 4.639262 5.276405 8.211773 7.398848 8.416929 3.147180 3.880896 5.584704 6.024222 4.331337 5.656732 5.432877 8.537789 5.534092 2.744136 0.000000 6.379923 7.993143 7.434524 5.034410 5.582150 3.247051 2.153787 5.708270 6.627184 6.944419 6.532965 4.592172 6.300659 7.901699 7.404107 7.137855 8.956833 6.301231 2.199367 3.167688 9.666305 9.092304 1.078466 6.320533 5.402880 4.785473 7.596663 6.914207 6.967811 7.460566 5.448921 6.303554 7.197968 7.696978 8.291102 8.153827 6.893533 9.330167 5.337702 6.944687 2.768861 4.185871 10.606095 9.477230 0.000000 5.071588 7.733528 5.886930 8.877445 7.411506 6.968623 5.554445 6.756341 7.936976 8.444248 5.764975 7.776225 8.994350 8.083648 4.330079 2.874182 8.317105 2.210706 7.674191 5.627139 8.101053 7.741309 6.898509 1.089736 2.096309 6.321169 8.484042 7.652574 9.022953 9.194792 8.697183 9.466368 9.835303 4.623915 4.991809 2.767937 3.082929 8.795452 3.082141 2.566872 8.742891 4.979431 8.416591 7.718916 7.360895 0.000000 6.008028 8.790926 6.790761 8.718747 7.661516 6.522982 4.596180 7.020693 8.149263 8.957005 6.502062 7.669884 8.860852 8.995132 5.816950 4.471720 9.463956 3.495424 6.797785 5.209029 9.551898 9.137552 5.721093 2.109222 1.084887 6.253881 8.942514 7.856584 9.453502 9.652167 8.286402 9.350930 9.705482 6.213533 6.612979 4.812880 4.293395 9.878366 3.690906 4.123357 7.835098 5.021308 10.053682 9.238561 5.864555 2.432373 0.000000 4.721682 7.339553 5.824296 6.897755 6.008583 4.711258 2.787856 5.554202 6.800184 7.342095 5.267704 5.886824 7.409112 7.529433 4.893809 3.884301 8.173687 2.766293 5.020610 3.387551 8.386927 7.881028 4.010680 2.115042 1.087255 4.762279 7.618036 6.699413 7.753761 8.072255 6.844749 7.771971 8.339352 5.246818 5.822319 4.600319 3.766328 8.640961 2.410154 3.513220 6.078254 3.301541 9.036343 8.049250 4.327524 3.076084 1.853795 0.000000 C18H23N3O4 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 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2480821 0.2110005 0.1454620 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= 1.80D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 712 711 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26034524473 -1165.26034524 1 1.160498960931e+03 -7.443860195565e+03 2.754437866805e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 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 5.0624 244.91 0.0297 0.000 88 93 -0.11568 89 93 0.13770 92 93 0.65717 -1165.07430396 2 Singlet-A 5.1528 240.62 0.0372 0.000 88 93 -0.12914 91 93 0.66709 91 94 -0.10648 3 Singlet-A 5.3599 231.32 0.0767 0.000 88 93 0.11785 91 94 0.15220 92 93 0.13414 92 94 0.60682 92 95 -0.18557 4 Singlet-A 5.4065 229.33 0.0031 0.000 88 93 -0.40897 88 94 0.13627 89 93 0.43451 91 93 -0.12161 92 93 -0.17913 92 94 0.18407 5 Singlet-A 5.4401 227.91 0.0072 0.000 89 94 -0.21158 91 94 0.62142 91 95 -0.12252 92 94 -0.13144 6 Singlet-A 5.4770 226.37 0.0003 0.000 85 94 0.18379 85 95 -0.10864 85 96 0.10824 88 93 0.14319 89 93 0.13880 89 94 0.50664 89 95 -0.16592 89 96 0.15143 91 94 0.20574 92 94 -0.14900 7 Singlet-A 5.5024 225.33 0.0003 0.000 90 93 0.69661 8 Singlet-A 5.7420 215.93 0.0856 0.000 88 93 0.44165 89 93 0.44477 89 94 -0.13534 92 95 0.16161 9 Singlet-A 5.7803 214.49 0.0015 0.000 90 94 0.69425 10 Singlet-A 5.8134 213.27 0.0169 0.000 89 93 -0.11087 91 95 0.18985 91 96 0.27270 91 97 -0.11538 92 95 0.36676 92 96 0.40170 92 97 -0.14329 PT26217.300S Wed Jan 19 06:38:26 2022 GINC-ESTREMERA PAULAPLA 19-Jan-2022 0 Electronic spectrum pefurazoate CONF356 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2603452 RMSD=3.412e-09 PG=C01 [X(C18H23N3O4)] 0 -0.4241297413 -1.2806559387 0.0660962288 0 -2.4115904311 -0.1172980794 -1.9876439368 0 -1.2887403682 -1.2139895312 2.1499046867 0 0.3386135356 3.2249185604 -1.3392897809 0 -0.5119218487 1.4887665556 -0.1007968519 0 1.8237578474 1.7785708108 -0.3718256729 0 3.5844282941 0.4278823913 -0.2123519608 0 -0.3970766818 0.8238208514 1.209992141 0 -1.12647575 1.5828376841 2.3325803266 0 -1.8733321055 1.7970603212 -0.5905330679 0 -0.7878554305 -0.6634646033 1.200642639 0 0.5003800737 2.2435774298 -0.6442376234 0 -0.641005332 3.0270363389 2.4670144995 0 -2.6848579126 0.5775044913 -0.842160023 0 -0.6581075239 -2.7196081304 -0.0022953129 0 0.5212134314 -3.4843367022 0.5823335334 0 -3.6714981806 -0.0519525008 -0.1463528244 0 1.7922436921 -3.390350635 -0.2807276752 0 2.9422574962 2.5963612751 -0.275492952 0 2.2861493557 0.4759808478 -0.3449900119 0 -4.0285107943 -1.2152275437 -0.9045265555 0 -3.2332433513 -1.2026860767 -2.0065363807 0 4.0044816724 1.7474310528 -0.1585152137 0 3.0044542993 -3.9652080581 0.3962040939 0 4.1000849971 -3.2681362405 0.6919718128 0 0.6629914611 0.8176843742 1.4701047682 0 -2.2067937519 1.546873853 2.1699364187 0 -0.9516595903 1.0310867043 3.257577565 0 -1.7550732253 2.365905321 -1.5107803127 0 -2.3994513406 2.439034789 0.1198081668 0 0.4357874729 3.0631111299 2.6600317547 0 -0.8324888934 3.6113087162 1.563114423 0 -1.1441659302 3.5260675524 3.2981497794 0 -0.7865301392 -2.9159834613 -1.0672230677 0 -1.586957304 -2.9415974173 0.5217788017 0 0.224649484 -4.5335736674 0.6951662292 0 0.7155289406 -3.1082011437 1.5908396401 0 -4.0816954073 0.26253737 0.7999189105 0 1.9921496629 -2.3488924858 -0.5394473159 0 1.6094425784 -3.9168021313 -1.2272273531 0 2.8522346203 3.6679805783 -0.3085823249 0 1.6108504233 -0.3556205516 -0.4522429795 0 -4.7758550155 -1.9531391924 -0.6606900972 0 -3.1413679189 -1.8499834087 -2.8625288829 0 5.0464359487 2.0002833806 -0.0423862474 0 2.9493094878 -5.0201168304 0.6638800561 0 4.9444263252 -3.7322850345 1.1906038402 0 4.1891337854 -2.2136903711 0.4422984046 Gaussian 16 19-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF356/opt-b #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF356 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 92 92 2363.7229061772 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 -0.0598835927 0.000000 3.085652 0.000000 2.257045 4.425249 0.000000 4.780909 4.376574 5.875939 0.000000 2.775835 3.122239 3.601943 2.295975 0.000000 3.821471 4.913590 5.000219 2.287698 2.369144 0.000000 4.366369 6.277031 5.658955 4.430430 4.232966 2.224804 0.000000 2.395423 3.894720 2.414782 3.578456 1.474283 2.888910 4.246435 0.000000 3.718849 4.817294 2.807480 4.280835 2.511543 4.006994 5.477519 1.538939 0.000000 3.464634 2.430310 4.113170 2.737174 1.479299 3.703599 5.639576 2.523572 3.024612 0.000000 1.341796 3.619390 1.206259 4.779091 2.530214 3.905985 4.722759 1.537795 2.538074 3.231215 0.000000 3.712077 3.982216 4.791967 1.213382 1.374708 1.428905 3.604806 2.501860 3.456108 2.415941 3.676143 0.000000 4.936361 5.732869 4.301909 3.935322 2.996096 3.961406 5.638164 2.548287 1.529531 3.518532 3.904492 3.405357 0.000000 3.064079 1.367318 3.756467 4.049360 2.470156 4.689498 6.302618 3.083171 3.676714 1.486340 3.051502 3.600099 4.596540 0.000000 1.459454 3.713264 2.701213 6.174010 4.212065 5.150711 5.286769 3.754153 4.917525 4.714137 2.385712 5.136866 6.254735 3.960308 0.000000 2.452832 5.151997 3.299650 6.981410 5.125016 5.505019 5.031925 4.449431 5.608431 5.916301 3.170692 5.857808 6.877554 5.367181 1.522300 0.000000 3.478541 2.232037 3.507230 5.314318 3.515510 5.796507 7.272074 3.650820 3.910855 2.617164 3.240947 4.787684 5.049133 1.361552 4.027116 5.467273 0.000000 3.079515 5.594520 4.487425 6.855318 5.398828 5.169820 4.218472 4.977410 6.330948 6.359376 4.035750 5.791563 7.392810 6.008620 2.555708 1.539229 6.404329 0.000000 5.145922 6.241722 6.188915 2.881963 3.631617 1.388921 2.262448 4.061985 4.938002 4.891629 5.169060 2.494633 4.532836 6.005108 6.426258 6.600925 7.125448 6.096169 0.000000 3.255822 5.011891 4.675504 3.512575 2.985727 1.382486 1.305923 3.120683 4.476665 4.371136 3.624475 2.530399 4.794110 4.996839 4.358655 4.433852 5.984291 3.898281 2.220658 0.000000 3.733357 2.234508 4.103157 6.243051 4.508211 6.595123 7.818936 4.670784 5.170091 3.717158 3.903592 5.704554 6.390562 2.241245 3.799579 5.297131 1.433699 6.245116 7.969661 6.561113 0.000000 3.491848 1.361447 4.588815 5.727745 4.275670 6.093721 7.235917 4.743061 5.570058 3.585094 4.068990 5.260469 6.680038 2.196720 3.598522 5.099424 2.230816 5.746287 7.454266 6.003529 1.359056 0.000000 5.369577 6.927403 6.489762 4.125020 4.524173 2.191353 1.385840 4.701019 5.706082 5.893878 5.534096 3.572228 5.487381 6.825201 6.458992 6.328776 7.884072 5.595153 1.364803 2.145699 8.594350 8.031378 0.000000 4.367033 7.058518 5.392234 7.862351 6.508283 5.913959 4.472802 5.930216 7.182962 7.613816 5.092175 6.775096 8.152859 7.384989 3.889046 2.536211 7.757337 1.502715 6.596153 4.559549 7.662695 7.232811 5.825978 0.000000 4.980996 7.714275 5.948489 7.773960 6.672871 5.637604 3.839825 6.102206 7.317136 7.936167 5.561926 6.717315 8.078237 7.948457 4.839761 3.587072 8.452463 2.507431 6.055484 4.287664 8.534478 8.082434 5.088063 1.331839 0.000000 2.748837 4.720516 2.898117 3.713852 2.073284 2.379788 3.393729 1.091531 2.128736 3.411502 2.090782 2.555398 2.752358 4.075825 4.052864 4.394954 4.707123 4.695549 3.377256 2.458856 5.637535 5.599069 3.831761 5.432474 5.395649 0.000000 3.949552 4.482955 2.909569 4.648613 2.834113 4.770701 6.361265 2.172412 1.093084 2.791770 2.799734 3.966581 2.175047 3.200148 5.031887 5.939325 3.172822 6.809863 5.796057 5.259107 4.516656 5.104567 6.636404 7.790140 8.071271 3.042556 0.000000 3.975927 5.564399 2.526050 5.254416 3.417824 4.629713 5.742853 2.131461 1.091151 4.030403 2.670078 4.336210 2.169173 4.474099 4.978017 5.451177 4.489681 6.292672 5.485915 4.875453 5.642345 6.156806 6.061862 6.985790 7.112368 2.418201 1.739069 0.000000 4.189912 2.612415 5.141374 2.269546 2.074331 3.801343 5.826845 3.409513 3.972373 1.088313 4.179044 2.419283 4.183431 2.123660 5.416762 6.617246 3.373482 6.872479 4.862506 4.611113 4.284924 3.894304 5.948412 8.146944 8.418873 4.138804 3.797702 5.016418 0.000000 4.211992 3.313056 4.324298 3.200559 2.124722 4.302722 6.321541 2.794087 2.692564 1.092482 3.659364 3.005161 2.991196 2.114742 5.445988 6.620464 2.809620 7.191138 5.358626 5.101419 4.129979 4.298684 6.447181 8.384087 8.668515 3.718956 2.244124 3.731490 1.754819 0.000000 5.131888 6.310583 4.639808 4.003773 3.316457 3.573327 5.010884 2.794763 2.176947 4.183430 4.185031 3.404997 1.094550 5.308674 6.459445 6.869731 5.869345 7.220471 3.888130 4.375756 7.137242 7.309971 4.734005 7.817943 7.575291 2.551370 3.085839 2.532033 4.762525 3.857562 0.000000 5.132167 5.385532 4.882212 3.153526 2.715980 3.762787 5.726748 2.843302 2.189338 3.002174 4.290346 2.918841 1.093195 4.291921 6.523912 7.289899 4.939811 7.701442 4.319642 4.816331 6.292794 6.456049 5.462081 8.572480 8.509755 3.170087 2.553202 3.089167 3.442531 2.431611 1.764164 0.000000 5.836884 6.543706 4.879294 4.878029 4.012875 5.032995 6.654470 3.495809 2.169972 4.317754 4.698795 4.460015 1.092240 5.311301 7.080795 7.700319 5.572633 8.322722 5.507643 5.860253 6.961452 7.407095 6.451407 9.041656 8.969701 3.734020 2.513812 2.502725 4.984475 3.585978 1.765723 1.764867 0.000000 2.022385 3.364615 3.674086 6.249052 4.517877 5.416274 5.569338 4.395853 5.649214 4.860160 3.196413 5.334428 6.916032 3.982306 1.090471 2.180426 4.168179 2.737458 6.701988 4.633401 3.664625 3.131150 6.747368 4.196910 5.205553 4.741247 5.693281 5.857519 5.388243 5.717235 7.150948 7.037495 7.790020 0.000000 2.078110 3.867026 2.392563 6.722895 4.601242 5.891646 6.215752 4.008470 4.895054 4.875872 2.507849 5.709870 6.348492 3.930622 1.089355 2.177755 3.625156 3.502056 7.198501 5.237565 3.312987 3.482305 7.328982 4.705806 5.698951 4.482610 4.821514 4.865225 5.685872 5.456458 6.687312 6.677887 7.052304 1.779401 0.000000 3.376110 5.800924 3.927627 8.021608 6.119206 6.598393 6.060342 5.417865 6.474346 6.792016 4.032173 6.913740 7.813554 6.078793 2.134522 1.096166 5.997754 2.171792 7.691784 5.516099 5.626705 5.509177 7.380171 2.853022 4.076805 5.424817 6.712578 6.238197 7.509215 7.472229 7.849516 8.258934 8.579452 2.597133 2.417927 0.000000 2.638861 5.615151 2.813838 6.988285 5.049790 5.381521 4.897547 4.104112 5.094017 5.960049 2.896404 5.803740 6.344210 5.573737 2.139150 1.093765 5.621788 2.177542 6.401840 4.365850 5.684726 5.671411 6.120018 2.720440 3.505533 3.928093 5.526757 4.763532 6.759420 6.529844 6.269491 6.895574 7.098373 3.059155 2.544030 1.753534 0.000000 4.037044 3.271702 3.435577 5.735072 3.880491 6.208520 7.734435 3.749615 3.581280 3.027373 3.444915 5.196684 4.718052 2.178711 4.610607 5.939123 1.078237 7.001039 7.479249 6.473471 2.256491 3.277643 8.277063 8.261376 8.911725 4.823836 2.653625 4.053132 3.895723 2.833661 5.631242 4.728010 5.051818 4.944424 4.070327 6.446570 5.916147 0.000000 2.710391 5.144921 4.391453 5.868671 4.603305 4.134296 3.217580 4.339937 5.782116 5.668640 3.687412 4.829818 6.698726 5.525381 2.729437 2.170548 6.124326 1.091574 5.042610 2.846780 6.137331 5.547150 4.579788 2.124307 2.608600 3.978966 6.336314 5.874323 6.100368 6.530316 6.476783 6.922669 7.686272 2.884649 3.779882 3.069391 2.597005 6.745744 0.000000 3.571746 5.584189 5.206696 7.254774 5.915167 5.763238 4.879224 5.695583 7.099544 6.721854 4.714424 6.286507 8.181004 6.228008 2.841745 2.155407 6.632774 1.098376 6.715913 4.531315 6.260125 5.605832 6.241946 2.141012 3.210513 5.530527 7.480383 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6.944687 2.768861 4.185871 10.606095 9.477230 0.000000 5.071588 7.733528 5.886930 8.877445 7.411506 6.968623 5.554445 6.756341 7.936976 8.444248 5.764975 7.776225 8.994350 8.083648 4.330079 2.874182 8.317105 2.210706 7.674191 5.627139 8.101053 7.741309 6.898509 1.089736 2.096309 6.321169 8.484042 7.652574 9.022953 9.194792 8.697183 9.466368 9.835303 4.623915 4.991809 2.767937 3.082929 8.795452 3.082141 2.566872 8.742891 4.979431 8.416591 7.718916 7.360895 0.000000 6.008028 8.790926 6.790761 8.718747 7.661516 6.522982 4.596180 7.020693 8.149263 8.957005 6.502062 7.669884 8.860852 8.995132 5.816950 4.471720 9.463956 3.495424 6.797785 5.209029 9.551898 9.137552 5.721093 2.109222 1.084887 6.253881 8.942514 7.856584 9.453502 9.652167 8.286402 9.350930 9.705482 6.213533 6.612979 4.812880 4.293395 9.878366 3.690906 4.123357 7.835098 5.021308 10.053682 9.238561 5.864555 2.432373 0.000000 4.721682 7.339553 5.824296 6.897755 6.008583 4.711258 2.787856 5.554202 6.800184 7.342095 5.267704 5.886824 7.409112 7.529433 4.893809 3.884301 8.173687 2.766293 5.020610 3.387551 8.386927 7.881028 4.010680 2.115042 1.087255 4.762279 7.618036 6.699413 7.753761 8.072255 6.844749 7.771971 8.339352 5.246818 5.822319 4.600319 3.766328 8.640961 2.410154 3.513220 6.078254 3.301541 9.036343 8.049250 4.327524 3.076084 1.853795 0.000000 C18H23N3O4 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 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2480821 0.2110005 0.1454620 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= 1.87D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 9.85D-07 NBFU= 1181 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= 1318 1318 1318 1318 1318 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26662156436 -1165.34069689293 -0.074075328564 -1165.34063012202 0.000066770903 -1165.34099479115 -0.000364669124 -1165.34108135993 -0.000086568782 -1165.34108881798 -0.000007458048 -1165.34108945384 -0.000000635864 -1165.34108951498 -0.000000061139 -1165.34108952634 -0.000000011362 -1165.34108952697 -0.000000000630 -1165.34108952682 0.000000000149 -1165.34108953 11 1.160149629830e+03 -7.443949533613e+03 2.754795791672e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321049424 LenY= 11319273868 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. PT22393.800S Wed Jan 19 07:25:11 2022 GINC-ESTREMERA PAULAPLA 19-Jan-2022 0 Single Point pefurazoate CONF356 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3410895 RMSD=6.144e-09 Dipole=-1.2514226,-0.3378369,0.385212 Quadrupole=-0.3648756,4.2994782,-3.9346026,4.5269304,3.2159652,10.2404859 PG=C01 [X(C18H23N3O4)] 0 -0.4241297413 -1.2806559387 0.0660962288 0 -2.4115904311 -0.1172980794 -1.9876439368 0 -1.2887403682 -1.2139895312 2.1499046867 0 0.3386135356 3.2249185604 -1.3392897809 0 -0.5119218487 1.4887665556 -0.1007968519 0 1.8237578474 1.7785708108 -0.3718256729 0 3.5844282941 0.4278823913 -0.2123519608 0 -0.3970766818 0.8238208514 1.209992141 0 -1.12647575 1.5828376841 2.3325803266 0 -1.8733321055 1.7970603212 -0.5905330679 0 -0.7878554305 -0.6634646033 1.200642639 0 0.5003800737 2.2435774298 -0.6442376234 0 -0.641005332 3.0270363389 2.4670144995 0 -2.6848579126 0.5775044913 -0.842160023 0 -0.6581075239 -2.7196081304 -0.0022953129 0 0.5212134314 -3.4843367022 0.5823335334 0 -3.6714981806 -0.0519525008 -0.1463528244 0 1.7922436921 -3.390350635 -0.2807276752 0 2.9422574962 2.5963612751 -0.275492952 0 2.2861493557 0.4759808478 -0.3449900119 0 -4.0285107943 -1.2152275437 -0.9045265555 0 -3.2332433513 -1.2026860767 -2.0065363807 0 4.0044816724 1.7474310528 -0.1585152137 0 3.0044542993 -3.9652080581 0.3962040939 0 4.1000849971 -3.2681362405 0.6919718128 0 0.6629914611 0.8176843742 1.4701047682 0 -2.2067937519 1.546873853 2.1699364187 0 -0.9516595903 1.0310867043 3.257577565 0 -1.7550732253 2.365905321 -1.5107803127 0 -2.3994513406 2.439034789 0.1198081668 0 0.4357874729 3.0631111299 2.6600317547 0 -0.8324888934 3.6113087162 1.563114423 0 -1.1441659302 3.5260675524 3.2981497794 0 -0.7865301392 -2.9159834613 -1.0672230677 0 -1.586957304 -2.9415974173 0.5217788017 0 0.224649484 -4.5335736674 0.6951662292 0 0.7155289406 -3.1082011437 1.5908396401 0 -4.0816954073 0.26253737 0.7999189105 0 1.9921496629 -2.3488924858 -0.5394473159 0 1.6094425784 -3.9168021313 -1.2272273531 0 2.8522346203 3.6679805783 -0.3085823249 0 1.6108504233 -0.3556205516 -0.4522429795 0 -4.7758550155 -1.9531391924 -0.6606900972 0 -3.1413679189 -1.8499834087 -2.8625288829 0 5.0464359487 2.0002833806 -0.0423862474 0 2.9493094878 -5.0201168304 0.6638800561 0 4.9444263252 -3.7322850345 1.1906038402 0 4.1891337854 -2.2136903711 0.4422984046