Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF890 gas EM64L-G16RevC.01 23-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-3045892/Gau-5366.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045892/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF890/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 CONF890 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 1.3274 1.4313 1.3464 1.3452 1.1988 1.2042 1.4573 1.4587 1.364 1.4148 1.3805 1.3675 1.2945 1.3685 1.5289 1.5292 1.0917 1.5211 1.0915 1.0917 1.486 1.0896 1.091 1.0902 1.0893 1.0918 1.3551 1.517 1.0903 1.0913 1.5296 1.0913 1.0939 1.4273 1.0776 1.495 1.0958 1.0933 1.3582 1.0755 1.0784 1.3526 1.0772 1.0774 1.0782 1.3256 1.0865 1.0812 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.1194 107.6189 116.5677 124.4792 116.9505 129.6079 123.5019 106.4626 105.6251 112.9929 110.3788 108.1506 111.6263 106.9055 106.449 112.4645 111.2792 107.3924 110.4185 109.7266 105.2544 112.42 108.5488 110.0065 110.7697 108.3566 106.5762 124.8173 111.1166 124.0538 124.6533 119.3951 115.9515 112.3253 110.4426 111.7294 107.0837 107.6887 107.3222 117.3392 110.0007 132.6564 112.4596 104.702 109.8232 110.7611 111.1064 107.7029 110.7261 110.3041 109.6091 109.1895 109.7788 107.1627 106.1779 126.2738 127.5448 112.0728 109.2392 109.845 109.231 109.7662 106.5276 105.0988 122.5501 132.2929 111.9124 121.7735 126.3098 105.7611 127.5975 126.6414 110.4402 116.5781 132.9789 110.8739 121.5525 127.57 124.9923 115.9806 119.0214 121.6789 121.7557 116.5653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3.372 -177.8606 -83.5216 156.146 40.7571 -179.5579 -0.1691 0.3343 179.8 -66.2464 59.5367 175.6193 97.1143 -137.1026 -21.02 -88.4104 148.697 32.4387 106.9447 -15.9478 -132.2062 -151.5255 28.5606 11.7774 -168.1365 -136.3866 43.5322 35.0578 -145.0234 173.6123 -3.9283 1.0447 -176.4959 -174.8439 5.861 -1.7081 178.9969 1.5979 -179.1458 -0.895 178.469 -55.291 69.1934 -176.106 179.5986 -55.9169 58.7837 63.5677 -171.9479 -57.2473 59.2658 -121.9556 -174.184 4.5946 -57.8747 120.9039 67.7554 -172.7737 -53.3926 -57.2021 62.2688 -178.3501 -172.7796 -53.3087 66.0724 -60.6619 120.119 60.9737 -118.2454 177.5457 -1.6735 -0.0481 179.3147 179.2137 -1.4235 -176.7873 62.2338 -55.5297 -60.0178 179.0033 61.2398 59.646 -61.3329 -179.0964 177.6177 56.4211 -60.0845 -60.7455 178.0579 61.5523 56.4604 -64.7362 178.7582 0.2436 -179.7209 -179.1084 0.9271 117.2421 -61.8779 -121.5565 59.3235 -5.1005 175.7795 -0.1241 -179.4404 177.0731 -2.2431 -0.3568 -179.7037 179.6081 0.2612 -179.3981 0.6932 -0.3027 179.7886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2315.6715841844 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= 1.51D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 34 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00297 0.00374 0.00434 0.00537 0.00644 0.00664 0.00866 0.01062 0.01200 0.01707 0.01754 0.01770 0.01888 0.01970 0.02072 0.02251 0.02308 0.02462 0.02489 0.02507 0.02639 0.02800 0.03070 0.03072 0.03151 0.03439 0.03753 0.03800 0.04042 0.04191 0.04721 0.04927 0.04959 0.05056 0.05267 0.05324 0.05457 0.05486 0.05502 0.05635 0.05754 0.05895 0.06493 0.06987 0.07642 0.08128 0.08362 0.09376 0.10067 0.11584 0.12033 0.12341 0.12837 0.13292 0.13857 0.14921 0.15905 0.15960 0.15982 0.15998 0.15999 0.16000 0.16001 0.16012 0.16029 0.16046 0.16277 0.20222 0.21354 0.21617 0.21912 0.21965 0.22158 0.22210 0.22622 0.23194 0.23517 0.23678 0.24094 0.24478 0.24628 0.25157 0.26038 0.26252 0.27195 0.28607 0.29496 0.29892 0.30423 0.30486 0.30681 0.32961 0.33016 0.34138 0.34149 0.34377 0.34447 0.34550 0.34610 0.34657 0.34680 0.34749 0.34799 0.34813 0.34900 0.34947 0.34986 0.35190 0.35245 0.35636 0.35867 0.36194 0.36244 0.36281 0.36324 0.36338 0.36581 0.36789 0.37410 0.39704 0.42020 0.44386 0.46373 0.46961 0.47650 0.50386 0.50893 0.51784 0.52536 0.55092 0.55424 0.59134 0.60695 0.62911 0.65931 1.02902 1.05265 -1.72013676e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 2.53667 2.74468 2.58453 2.57306 2.27909 2.29455 2.78257 2.79443 2.59467 2.70054 2.63488 2.60896 2.46702 2.61523 2.90651 2.90283 2.06261 2.89029 2.06571 2.06251 2.80960 2.05650 2.06437 2.06597 2.06398 2.06816 2.57291 2.87512 2.06051 2.06145 2.90748 2.06514 2.07035 2.70956 2.03757 2.83959 2.07608 2.06980 2.57930 2.03243 2.03765 2.56821 2.03754 2.03546 2.03885 2.51463 2.05859 2.04881 2.05260 2.04208 1.87158 2.05108 2.14994 2.02177 2.26682 2.15305 1.85733 1.84284 1.97313 1.98231 1.86579 1.94275 1.86762 1.81990 1.95906 1.92213 1.86839 1.93711 1.93086 1.84151 1.97351 1.86304 1.92620 1.92282 1.90451 1.87081 2.17348 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0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00013 0.00012 0.00013 0.00013 0.00012 0.00013 -0.00000 0.00003 0.00001 0.00004 0.00004 0.00001 -0.00002 -0.00005 0.00001 -0.00003 0.00006 0.00002 -0.00000 0.00004 -0.00005 -0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00004 -0.00008 -0.00006 -0.00005 -0.00009 -0.00006 -0.00005 -0.00008 -0.00006 -0.00008 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00008 -0.00014 -0.00007 -0.00014 -0.00008 -0.00015 -0.00000 0.00002 0.00006 0.00009 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00013 0.00011 0.00014 0.00012 0.00012 0.00011 -0.00005 -0.00005 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00004 -0.00002 -0.00002 -0.00000 -0.00000 2.53667 2.74467 2.58452 2.57305 2.27909 2.29455 2.78258 2.79444 2.59467 2.70055 2.63488 2.60896 2.46702 2.61523 2.90650 2.90283 2.06261 2.89029 2.06571 2.06250 2.80959 2.05650 2.06437 2.06597 2.06398 2.06816 2.57291 2.87513 2.06051 2.06145 2.90748 2.06514 2.07035 2.70956 2.03757 2.83959 2.07608 2.06980 2.57931 2.03243 2.03765 2.56822 2.03754 2.03546 2.03885 2.51463 2.05859 2.04881 2.05260 2.04208 1.87158 2.05110 2.14993 2.02176 2.26680 2.15307 1.85733 1.84284 1.97312 1.98232 1.86579 1.94275 1.86761 1.81990 1.95906 1.92213 1.86841 1.93708 1.93086 1.84152 1.97351 1.86304 1.92621 1.92283 1.90451 1.87080 2.17347 1.95098 2.15643 2.17576 2.08263 2.02473 1.95512 1.93126 1.93820 1.88009 1.87610 1.88004 2.03828 1.91525 2.32957 1.93997 1.81771 1.89683 1.95079 1.94880 1.90458 1.94488 1.90546 1.90383 1.91293 1.91911 1.87629 1.86043 2.20060 2.22197 1.95987 1.90098 1.91423 1.90449 1.91701 1.86472 1.83612 2.12046 2.32578 1.95217 2.11343 2.21758 1.85001 2.22475 2.20841 1.92750 2.02496 2.33062 1.93592 2.11769 2.22950 2.18425 2.01910 2.07975 2.12344 2.12086 2.03888 0.02646 3.09729 -1.46390 2.71601 0.68752 3.12421 -0.00500 0.00336 3.13135 -0.95044 1.28488 -3.00093 1.80906 -2.23881 -0.24144 -1.13216 3.03390 1.00656 2.36351 0.24639 -1.78095 -2.60781 0.54588 0.15756 -2.97193 -2.42570 0.70448 0.58194 -2.57107 3.04133 -0.06187 0.01630 -3.08691 -3.06160 0.08377 -0.02706 3.11830 0.02557 -3.12006 -0.01465 3.11455 -0.98812 1.17954 -3.11002 3.03932 -1.07622 0.91742 1.06131 -3.05422 -1.06059 0.66162 -2.54992 2.91250 -0.29904 -1.36293 1.70871 1.08351 -3.10143 -1.01444 -1.07582 1.02243 3.10941 -3.11391 -1.01566 1.07133 -1.34317 1.78236 0.73982 -2.41783 2.78924 -0.36841 0.00464 3.12666 -3.12172 0.00030 -3.11046 1.05730 -0.98838 -1.08770 3.08006 1.03438 1.05138 -1.06405 -3.10972 3.08885 0.97738 -1.05773 -1.08327 3.08845 1.05334 0.97567 -1.13580 3.11228 -0.00250 -3.13946 -3.12421 0.02202 2.05997 -1.06694 -2.11376 1.04251 -0.07506 3.08122 -0.00153 -3.12973 3.09511 -0.03309 -0.00053 -3.12526 3.13648 0.01176 -3.13200 0.01022 -0.00556 3.13666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000705 0.000125 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.918088e-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 1.3423 1.4524 1.3677 1.3616 1.206 1.2142 1.4725 1.4787 1.373 1.4291 1.3943 1.3806 1.3055 1.3839 1.5381 1.5361 1.0915 1.5295 1.0931 1.0914 1.4868 1.0883 1.0924 1.0933 1.0922 1.0944 1.3615 1.5215 1.0904 1.0909 1.5386 1.0928 1.0956 1.4338 1.0782 1.5026 1.0986 1.0953 1.3649 1.0755 1.0783 1.359 1.0782 1.0771 1.0789 1.3307 1.0894 1.0842 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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109.8367 106.841 105.2017 121.4936 133.2569 111.8511 121.0904 127.0581 105.9982 127.4683 126.5328 110.4372 116.0218 133.5348 110.9205 121.3343 127.7408 125.148 115.6857 119.161 121.6642 121.5164 116.8194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.5165 177.4621 -83.8791 155.6119 39.3876 179.0084 -0.2852 0.1901 179.4126 -54.4576 73.6163 -171.9428 103.6497 -128.2763 -13.8354 -64.8758 173.8228 57.6642 135.4117 14.1103 -102.0483 -149.4164 31.2748 9.0273 -170.2816 -138.9845 40.3634 33.3436 -147.3084 174.2553 -3.5433 0.9304 -176.8682 -175.4164 4.797 -1.5474 178.6661 1.464 -178.765 -0.8401 178.4496 -56.6125 67.5869 -178.1877 174.1429 -61.6577 52.5677 60.8112 -174.9894 -60.7639 37.9127 -146.0953 166.8784 -17.1296 -78.0855 97.9064 62.0819 -177.6969 -58.1215 -61.6396 58.5816 178.157 -178.4133 -58.1921 61.3833 -76.9538 102.1299 42.3929 -138.5234 159.8163 -21.1 0.2661 179.143 -178.8649 0.0121 -178.2144 60.5801 -56.6285 -62.319 176.4755 59.2668 60.2423 -60.9632 -178.1719 176.9771 55.9989 -60.6045 -62.0673 176.9545 60.3511 55.9011 -65.0771 178.3195 -0.1451 -179.8773 -179.004 1.2638 118.0206 -61.1373 -121.1173 59.7248 -4.3075 176.5346 -0.0849 -179.3177 177.3374 -1.8954 -0.028 -179.0641 179.7075 0.6714 -179.4495 0.5866 -0.3185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0564276134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3.351878 0.000000 2.239695 4.515280 0.000000 4.804335 3.667895 5.682599 0.000000 2.827544 2.957658 3.409129 2.275623 0.000000 3.896871 4.368486 5.129225 2.263647 2.356116 0.000000 5.576339 6.413361 6.884249 4.055043 4.524068 2.206102 0.000000 2.358566 3.958930 2.414285 3.574147 1.457301 2.874483 4.713401 0.000000 3.696505 5.112062 2.798545 4.265332 2.490353 3.882117 5.506513 1.528890 0.000000 3.431529 2.420487 3.593366 2.737413 1.458719 3.679543 5.875831 2.480550 3.087269 0.000000 1.327360 3.780490 1.198839 4.700843 2.452382 3.992854 5.780479 1.529189 2.529673 2.973557 0.000000 3.755462 3.441837 4.697286 1.204161 1.364026 1.414808 3.546984 2.496978 3.409888 2.406658 3.648189 0.000000 4.890187 5.838413 4.309775 3.932287 2.967692 3.734204 5.069986 2.535480 1.521134 3.652428 3.891273 3.332090 0.000000 3.116012 1.346388 3.595806 3.711260 2.447368 4.466981 6.645210 3.264100 4.151899 1.486023 3.069527 3.365723 4.998333 0.000000 1.431265 3.865720 2.701577 6.076729 4.154843 5.247256 6.817586 3.707335 4.894241 4.471320 2.366686 5.101047 6.207307 3.746996 0.000000 2.451317 5.359785 3.237973 7.227971 5.249760 6.032666 7.266818 4.474933 5.501555 5.764593 3.149034 6.148043 6.838244 5.203928 1.517046 0.000000 3.465116 2.212943 3.505528 5.056880 3.595170 5.692286 7.844933 4.044160 4.774534 2.602602 3.387752 4.662613 5.843946 1.355099 3.621780 5.038805 0.000000 3.789712 6.202826 4.412529 8.534890 6.600484 7.448059 8.661647 5.923153 6.914537 6.937327 4.514234 7.513926 8.300050 6.142429 2.506732 1.529639 5.718631 0.000000 3.389734 4.591967 4.990327 3.489505 3.017763 1.380546 2.245477 3.125561 4.368086 4.378176 3.823689 2.529436 4.557689 4.829984 4.591312 5.157698 5.897166 6.535821 0.000000 5.204675 5.610457 6.341430 2.839639 3.570721 1.367473 1.294483 4.009041 4.725723 4.829239 5.246357 2.451010 4.178246 5.741650 6.546945 7.215792 7.003546 8.645732 2.201337 0.000000 3.888850 2.215801 4.459548 5.741745 4.521197 6.295757 8.349177 5.050371 6.004311 3.699362 4.249172 5.397094 7.072580 2.225147 3.664706 5.099193 1.427306 5.489355 6.313860 7.617000 0.000000 3.794135 1.345194 4.943798 5.000665 4.170467 5.560289 7.518285 4.953104 6.112828 3.564436 4.402404 4.747530 7.006767 2.172262 3.802006 5.285419 2.217064 5.808387 5.568908 6.824042 1.352559 0.000000 4.614774 5.878946 6.152463 4.344138 4.256135 2.174270 1.368533 4.269380 5.317485 5.646979 5.032990 3.563528 5.266223 6.172791 5.730451 6.072150 7.255029 7.416633 1.358197 2.121997 7.639305 6.837067 0.000000 4.956364 7.631769 5.402577 9.712071 7.757270 8.398385 9.355272 6.915051 7.796412 8.226004 5.577650 8.628969 9.155409 7.545945 3.843010 2.508686 7.153536 1.494997 7.374422 9.495463 6.979941 7.287664 8.072535 0.000000 5.965184 8.629688 5.997402 10.763269 8.707630 9.505102 10.498633 7.775099 8.480701 9.088304 6.393852 9.673105 9.887468 8.415242 4.844084 3.550624 7.879359 2.503035 8.538114 10.608357 7.760151 8.238717 9.246720 1.325600 0.000000 2.572351 4.571857 3.074003 3.777574 2.075302 2.395627 3.878582 1.091745 2.121361 3.388091 2.115608 2.601069 2.766431 4.122614 3.945276 4.464311 4.962435 5.980520 2.382385 3.398756 5.818007 5.565587 3.360265 6.824006 7.752242 0.000000 4.020190 5.042090 2.695550 4.631752 2.843626 4.681138 6.471211 2.177206 1.091533 2.895015 2.761875 3.936949 2.159585 3.886421 5.051624 5.773768 4.302093 7.067686 5.225005 5.596918 5.646145 5.951166 6.275564 8.029000 8.620284 3.042755 0.000000 3.916076 5.915419 2.736590 5.244642 3.398807 4.512607 5.871520 2.127727 1.091727 4.071372 2.724279 4.297049 2.150993 4.968314 4.977234 5.285957 5.429301 6.687213 4.754254 5.287042 6.615146 6.809231 5.579733 7.391989 7.979594 2.391566 1.735043 0.000000 4.413166 2.736756 4.669818 2.262905 2.080005 3.858449 5.984585 3.332338 3.784702 1.089634 4.030980 2.450249 3.964348 2.131656 5.462516 6.789589 3.283267 7.948799 4.790960 4.820639 4.246348 3.945605 5.964682 9.257533 10.148132 4.121005 3.596398 4.844790 0.000000 3.811767 3.312046 3.284112 3.554467 2.099301 4.401432 6.538347 2.581372 2.661334 1.090988 3.002870 3.194912 3.343311 2.102301 4.777070 5.959985 2.748259 7.119413 5.099007 5.487922 4.081489 4.272752 6.338282 8.356569 9.090523 3.626989 2.124211 3.611242 1.748099 0.000000 5.174785 5.453668 4.785592 3.215461 2.751887 3.622953 5.126294 2.877862 2.182242 3.200251 4.277553 2.918072 1.090173 4.660229 6.512653 7.341080 5.621102 8.774062 4.690623 4.039330 6.838519 6.691268 5.456829 9.751030 10.536109 3.261540 2.511961 3.071899 3.233491 2.983608 0.000000 5.788390 6.797947 4.881955 4.897456 4.003170 4.781341 5.934556 3.475451 2.158237 4.513442 4.680571 4.395120 1.089334 5.858358 7.037716 7.575431 6.587094 9.010795 5.584221 5.093819 7.887628 7.932830 6.202698 9.793051 10.422524 3.712464 2.515150 2.449040 4.782502 4.011531 1.752958 0.000000 5.006009 6.181830 4.781736 3.939187 3.225455 3.246057 4.192332 2.759266 2.176104 4.235536 4.192104 3.261074 1.091752 5.530332 6.377222 6.892065 6.478039 8.403352 4.006832 3.443042 7.596288 7.381647 4.485698 9.171115 9.971682 2.548718 3.076893 2.549670 4.524858 4.152146 1.761723 1.756922 0.000000 2.007343 3.586454 3.700029 6.106336 4.478143 5.342857 6.853501 4.331874 5.663395 4.759706 3.191657 5.231094 6.865591 3.845525 1.090322 2.159369 3.790805 2.757862 4.617975 6.628425 3.457040 3.323837 5.725670 4.136096 5.250365 4.506211 5.847653 5.863889 5.634977 5.259581 7.055042 7.773408 6.976572 0.000000 2.073389 3.833317 2.491368 6.389018 4.394216 5.886215 7.635082 3.997202 4.985182 4.372462 2.548300 5.501459 6.383490 3.491230 1.091338 2.164445 2.995375 2.760516 5.422242 7.226388 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1.075514 3.244334 5.845861 5.296816 2.243130 5.666000 6.801593 2.423043 5.050786 4.708570 4.577973 5.010353 5.109895 6.068160 4.755806 3.544775 4.260913 3.742720 2.933848 5.952436 5.144753 5.650922 0.000000 5.904143 6.649963 6.856391 2.712356 3.971090 2.146210 2.136257 4.549054 5.174509 5.032884 5.834687 2.738054 4.463199 6.313822 7.260279 7.644269 7.470163 9.135838 3.247562 1.078279 8.422367 7.938831 3.197910 9.768441 10.809707 4.000649 5.974401 5.818730 4.865958 5.353138 4.070637 5.340090 3.847426 7.469136 7.970247 7.601965 7.103317 7.764605 9.356512 9.745038 4.219496 0.000000 4.516418 3.274370 4.531265 7.277343 5.520693 7.605582 9.679411 5.543683 5.935677 4.743424 4.613299 6.732879 7.221382 3.288096 4.245407 5.603262 2.258179 5.949642 7.556018 8.970208 1.078220 2.180399 8.893608 7.420073 8.077561 6.495163 5.221361 6.281861 5.335876 5.050691 7.195904 7.708655 7.992672 4.225511 3.453930 5.911214 6.384911 2.743349 5.892209 5.456445 6.705569 9.450591 0.000000 4.082795 2.073882 5.372975 6.269774 5.079585 6.649855 8.608084 5.618179 6.573430 4.481673 4.865684 5.884346 7.666471 3.191634 3.873759 5.291496 3.300362 5.701593 6.521996 7.972629 2.241373 1.077117 7.802723 7.169610 8.167775 6.375404 6.173343 7.143966 4.639376 5.275367 7.411999 8.439796 8.233813 3.201732 3.748191 6.003236 5.676011 4.331487 5.241022 5.666989 5.678096 8.501611 2.744150 0.000000 4.969247 7.148284 6.226047 5.440398 5.208166 3.248186 2.152265 5.062475 6.251309 6.626505 5.383855 4.626528 6.444981 7.213242 5.714637 5.290911 8.120944 6.515842 2.197677 3.165111 8.605413 8.027569 1.078914 6.631448 7.656591 4.140085 7.172142 6.376577 6.852789 7.300959 6.629652 7.417138 5.741644 5.936524 6.699093 5.332629 4.369604 8.570238 6.766450 7.403911 2.763336 4.184043 9.442072 8.315690 0.000000 5.202982 7.748443 5.922524 9.295395 7.739639 7.557964 7.928668 7.067541 8.204594 8.644537 5.917811 8.209560 9.373878 8.125051 4.255120 2.861239 8.228360 2.205370 6.253777 8.412517 7.892679 7.598641 6.552876 1.089361 2.090482 6.759024 8.645075 7.897990 9.266269 9.381173 9.851412 10.184674 9.174960 4.457758 4.818625 3.219505 2.643151 8.699124 2.542508 3.090392 5.441075 9.470905 8.099472 7.534355 6.029216 0.000000 6.882838 9.501399 6.884464 11.242062 9.450159 9.479009 9.825086 8.517590 9.364832 10.297628 7.267584 10.089102 10.610215 9.695035 5.849766 4.460563 9.517553 3.503315 8.230074 10.318157 9.175294 9.177213 8.499419 2.112074 1.084184 8.244551 9.742910 8.817688 11.064116 10.878419 11.259751 11.253269 10.438501 6.273344 6.044741 4.359477 4.658121 9.786448 4.123610 3.723535 7.449898 11.354045 9.158523 9.191224 7.956009 2.430800 0.000000 6.154578 8.535132 5.852967 10.781167 8.787622 9.275363 10.021249 7.827027 8.547224 9.426658 6.424539 9.637221 9.925897 8.653936 4.989850 3.880107 8.265131 2.780093 8.172498 10.287342 7.849873 8.041259 8.717094 2.112262 1.086188 7.777702 8.742198 8.004657 10.262230 9.932834 10.567933 10.501024 9.937001 5.496629 4.875683 3.733568 4.495783 8.464987 3.532631 2.451282 7.279181 11.267863 7.690752 8.115560 8.387387 3.070101 1.848757 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2497918 0.1676905 0.1243656 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= 705 705 705 705 705 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 2300.5940481693 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 -0.0553658872 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2306.3450049499 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 -0.0578847584 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2274.3191190022 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 -0.0542140034 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2294.6348824913 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 -0.0551168707 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2299.2332960156 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 -0.0555345761 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2302.2378501860 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 -0.0559049767 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2303.9918486593 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 -0.0561095712 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2305.4574053648 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 -0.0562775561 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2306.2182145796 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 -0.0563699882 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2305.5674282975 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 -0.0562876347 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2305.5951117352 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 -0.0563129131 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2304.4919265787 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 -0.0563173054 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2305.9040247367 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 -0.0563786211 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2308.0853031363 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 -0.0565449802 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2308.2383202634 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 -0.0566951413 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2307.3361654221 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 -0.0564946157 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2308.8907897525 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 -0.0567674598 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2308.9762368076 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 -0.0567088352 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2315.0159765030 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 -0.0578831693 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2310.9893443189 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 -0.0570178044 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2309.1802846905 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 -0.0567961802 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2311.2457399924 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 -0.0571582975 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2311.3680431816 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 -0.0571735614 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2310.6218368929 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 -0.0570414108 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2311.3094484536 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 -0.0570999341 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2311.1583297695 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 -0.0570827158 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2310.6493059980 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 -0.0570297680 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2310.8402314915 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 -0.0570545783 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2310.8028880261 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 -0.0570548605 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2310.7660903952 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 -0.0570566725 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2310.9846164690 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 -0.0570983415 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2311.0198585245 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 -0.0571034465 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2310.9964388391 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 -0.0570988661 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= 1.52D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.54208300587 -1164.71424955286 -0.172166546995 -1165.10962305161 -0.395373498749 -1164.32130050198 0.788322549631 -1165.17940345977 -0.858102957785 -1165.25368415209 -0.074280692323 -1165.25448307164 -0.000798919549 -1165.25451321790 -0.000030146262 -1165.25452051007 -0.000007292168 -1165.25452073689 -0.000000226820 -1165.25452077857 -0.000000041680 -1165.25452078623 -0.000000007658 -1165.25452078638 -0.000000000152 -1165.25452078652 -0.000000000135 -1165.25452078638 0.000000000138 -1165.25452078653 -0.000000000156 -1165.25452079 16 1.161157269964e+03 -7.347806441478e+03 2.705779494157e+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. -1.79903287e+00 6.77259538e-01 5.05654020e-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 0.006289677 0.003524113 -0.010699566 0.009999242 0.009947426 -0.010414859 -0.006291339 -0.006002885 0.010699717 -0.008626112 0.011226244 -0.009228670 0.000395096 -0.000049152 -0.000836304 -0.002864300 -0.001181069 0.001205694 0.013642492 0.006657210 -0.002489626 0.006028432 -0.000920771 0.003896736 -0.000828315 0.000335523 0.004533861 -0.008885309 0.002380593 0.001309206 0.002677994 0.007144461 0.001988638 0.000925322 -0.003601532 0.004033008 0.000675483 0.004183967 0.000585910 -0.002735994 0.006595731 0.011230963 -0.003307470 -0.010272210 -0.002573374 0.001980247 0.001375397 0.001316133 -0.004394476 -0.002607143 0.006545877 -0.001596319 -0.001830965 -0.000872315 -0.000272359 -0.012142408 0.000574927 -0.005532576 0.015030806 0.000433610 -0.004416096 -0.006045280 0.002064424 -0.001945690 -0.011431625 -0.011246977 0.009036813 -0.009280479 -0.001111717 0.001493602 0.000049137 -0.001708930 -0.000031678 -0.003015563 0.003459171 -0.001440154 -0.001179247 -0.001034420 -0.000685495 -0.001281115 -0.000534417 0.000372517 -0.001701271 0.000480427 0.001540101 0.000195344 -0.001606375 0.000355663 -0.000742431 0.000139375 -0.001042403 0.000078151 -0.002138748 -0.000327075 0.000906646 0.001978197 0.001838229 -0.000069971 -0.000791619 0.000323750 0.000884385 -0.000902152 -0.000273228 0.002164841 0.001266323 -0.000952616 0.001600039 0.000774661 0.000773468 0.000987117 -0.000964316 0.000266815 0.000214546 0.000656665 0.000173529 -0.000178709 -0.001932287 -0.001348257 -0.000168127 0.000800279 -0.001610653 -0.000076543 0.000787771 -0.001435855 -0.000413297 0.000060621 -0.000305758 -0.000755840 -0.000137152 0.000457848 0.000590389 -0.000018763 0.000585360 -0.000473511 -0.000217263 0.001746052 0.000478222 -0.000916136 0.001674866 -0.001104235 0.000938464 -0.002103069 -0.000024905 0.000615331 0.015030806 0.004445812 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.25850053271 -1165.25850160318 -0.000001070467 -1165.25850156127 0.000000041909 -1165.25850162297 -0.000000061701 -1165.25850162366 -0.000000000695 -1165.25850162377 -0.000000000106 -1165.25850162389 -0.000000000116 -1165.25850162399 -0.000000000101 -1165.25850162 8 1.160495438348e+03 -7.338008313338e+03 2.701315033393e+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) PT170562.100S Sun Jan 23 07:43:17 2022 -1.45779615e+00 1.41228010e+00 4.75691205e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2585016 6.828E-9 2.008E-6 -1.429226,3.1807346,-1.7515086,-7.28719,2.0929007,11.4897677 C01 [X(C18H23N3O4)] -1.3862973 -1.4053259 0.6702431 -0.000002860 -0.000003603 -0.000001127 -0.000003587 0.000001149 0.000001837 0.000000762 0.000001344 0.000001405 -0.000000377 -0.000006189 0.000002928 0.000001008 0.000001428 0.000000075 0.000004505 0.000000731 0.000004900 -0.000001908 -0.000000489 -0.000000982 0.000002525 -0.000000426 0.000005245 0.000003897 -0.000005414 -0.000001609 -0.000003447 -0.000002249 0.000002031 0.000001189 0.000000270 -0.000003830 -0.000004825 0.000003901 -0.000000835 0.000001061 0.000001251 -0.000000705 0.000000520 -0.000001742 -0.000006704 0.000000661 0.000004744 0.000001554 0.000001501 -0.000004096 0.000000529 0.000003481 0.000000497 0.000003148 0.000001106 0.000003688 -0.000000299 -0.000002643 0.000002114 -0.000005811 -0.000001877 -0.000002884 -0.000004982 -0.000002870 0.000000710 0.000000668 0.000002453 -0.000001083 0.000003085 0.000001881 -0.000000027 0.000000178 0.000000121 -0.000000063 0.000000370 0.000000359 -0.000000784 -0.000000806 -0.000000254 0.000000508 -0.000000256 -0.000002222 0.000002216 0.000000067 0.000000209 0.000001051 -0.000000636 -0.000000061 0.000001508 -0.000000268 0.000000369 -0.000000399 -0.000001292 -0.000000325 0.000000033 0.000000122 0.000000247 0.000000781 -0.000000268 0.000000121 0.000000266 0.000000281 -0.000000017 0.000000033 0.000000170 0.000000018 -0.000000078 -0.000000558 0.000000471 0.000000207 -0.000000497 -0.000000032 -0.000000025 -0.000000148 -0.000000517 0.000000581 0.000000853 -0.000000751 -0.000001544 0.000000305 0.000000039 0.000000195 0.000000823 -0.000001558 0.000000272 -0.000000770 0.000000087 0.000000543 -0.000000277 0.000000339 -0.000000691 0.000001344 -0.000000422 0.000000198 0.000000620 -0.000000204 0.000000045 -0.000000127 0.000000337 0.000001080 0.000000381 0.000000532 0.000000004 -0.000000390 0.000000958 0.000000438 0.000000260 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 CONF890 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 CONF890 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/CONF890/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 1.3423 1.4524 1.3677 1.3616 1.206 1.2142 1.4725 1.4787 1.373 1.4291 1.3943 1.3806 1.3055 1.3839 1.5381 1.5361 1.0915 1.5295 1.0931 1.0914 1.4868 1.0883 1.0924 1.0933 1.0922 1.0944 1.3615 1.5215 1.0904 1.0909 1.5386 1.0928 1.0956 1.4338 1.0782 1.5026 1.0986 1.0953 1.3649 1.0755 1.0783 1.359 1.0782 1.0771 1.0789 1.3307 1.0894 1.0842 1.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 117.0025 107.2335 117.5184 123.1825 115.8388 129.879 123.3609 106.4171 105.5871 113.0521 113.5782 106.9018 111.3114 107.0065 104.2728 112.246 110.1297 107.0509 110.988 110.6299 105.5107 113.0739 106.7445 110.3634 110.1694 109.1204 107.1893 124.5311 111.7815 123.5557 124.662 119.3256 116.0089 112.0203 110.653 111.0503 107.7216 107.4923 107.7184 116.784 109.7355 133.4755 111.1508 104.1472 108.6804 111.7726 111.658 109.1249 111.4334 109.1749 109.081 109.6029 109.9566 107.5035 106.5948 126.085 127.3095 112.2916 108.9178 109.6773 109.1196 109.8367 106.841 105.2017 121.4936 133.2569 111.8511 121.0904 127.0581 105.9982 127.4683 126.5328 110.4372 116.0218 133.5348 110.9205 121.3343 127.7408 125.148 115.6857 119.161 121.6642 121.5164 116.8194 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1.5165 177.4621 -83.8791 155.6119 39.3876 179.0084 -0.2852 0.1901 179.4126 -54.4576 73.6163 -171.9428 103.6497 -128.2763 -13.8354 -64.8758 173.8228 57.6642 135.4117 14.1103 -102.0483 -149.4164 31.2748 9.0273 -170.2816 -138.9845 40.3634 33.3436 -147.3084 174.2553 -3.5433 0.9304 -176.8682 -175.4164 4.797 -1.5474 178.6661 1.464 -178.765 -0.8401 178.4496 -56.6125 67.5869 -178.1877 174.1429 -61.6577 52.5677 60.8112 -174.9894 -60.7639 37.9127 -146.0953 166.8784 -17.1296 -78.0855 97.9064 62.0819 -177.6969 -58.1215 -61.6396 58.5816 178.157 -178.4133 -58.1921 61.3833 -76.9538 102.1299 42.3929 -138.5234 159.8163 -21.1 0.2661 179.143 -178.8649 0.0121 -178.2144 60.5801 -56.6285 -62.319 176.4755 59.2668 60.2423 -60.9632 -178.1719 176.9771 55.9989 -60.6045 -62.0673 176.9545 60.3511 55.9011 -65.0771 178.3195 -0.1451 -179.8773 -179.004 1.2638 118.0206 -61.1373 -121.1173 59.7248 -4.3075 176.5346 -0.0849 -179.3177 177.3374 -1.8954 -0.028 -179.0641 179.7075 0.6714 -179.4495 0.5866 -0.3185 179.7175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00111 0.00200 0.00227 0.00249 0.00286 0.00295 0.00529 0.00591 0.00602 0.00672 0.00721 0.00967 0.01195 0.01323 0.01469 0.01588 0.01888 0.01906 0.02062 0.02247 0.02560 0.02799 0.03109 0.03402 0.03542 0.03894 0.03908 0.03919 0.03937 0.04250 0.04368 0.04535 0.04574 0.04589 0.04605 0.04723 0.05083 0.05194 0.05350 0.05505 0.05717 0.05869 0.05956 0.06022 0.06357 0.06884 0.07112 0.07205 0.07895 0.08793 0.09181 0.09676 0.10048 0.10079 0.10279 0.10517 0.10616 0.10697 0.10993 0.11461 0.11481 0.12224 0.12514 0.12608 0.13475 0.14432 0.14559 0.15618 0.15830 0.16210 0.16247 0.17097 0.18792 0.19177 0.19316 0.20407 0.21018 0.21515 0.21847 0.22451 0.23333 0.23584 0.23969 0.24122 0.24534 0.24743 0.26183 0.27446 0.27469 0.29298 0.29455 0.30464 0.30924 0.31308 0.32182 0.32217 0.32518 0.32694 0.32907 0.32956 0.33084 0.33262 0.33415 0.33419 0.33538 0.33716 0.33848 0.34173 0.34357 0.34516 0.34799 0.35033 0.35251 0.35475 0.35686 0.35713 0.36384 0.36736 0.36826 0.37110 0.37308 0.37437 0.37934 0.37944 0.39188 0.42807 0.43133 0.45542 0.46296 0.46577 0.46804 0.53254 0.54475 0.58029 0.62482 0.66472 0.82478 0.86038 Angle between quadratic step and forces= 75.12 degrees. 1 2 0.00021719 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 2.53667 2.74468 2.58453 2.57306 2.27909 2.29455 2.78257 2.79443 2.59467 2.70054 2.63488 2.60896 2.46702 2.61523 2.90651 2.90283 2.06261 2.89029 2.06571 2.06251 2.80960 2.05650 2.06437 2.06597 2.06398 2.06816 2.57291 2.87512 2.06051 2.06145 2.90748 2.06514 2.07035 2.70956 2.03757 2.83959 2.07608 2.06980 2.57930 2.03243 2.03765 2.56821 2.03754 2.03546 2.03885 2.51463 2.05859 2.04881 2.05260 2.04208 1.87158 2.05108 2.14994 2.02177 2.26682 2.15305 1.85733 1.84284 1.97313 1.98231 1.86579 1.94275 1.86762 1.81990 1.95906 1.92213 1.86839 1.93711 1.93086 1.84151 1.97351 1.86304 1.92620 1.92282 1.90451 1.87081 2.17348 1.95096 2.15645 2.17576 2.08263 2.02474 1.95512 1.93126 1.93819 1.88010 1.87609 1.88004 2.03826 1.91525 2.32959 1.93995 1.81771 1.89683 1.95080 1.94880 1.90459 1.94488 1.90546 1.90382 1.91293 1.91910 1.87629 1.86043 2.20060 2.22197 1.95986 1.90097 1.91423 1.90450 1.91701 1.86473 1.83612 2.12046 2.32577 1.95217 2.11343 2.21758 1.85002 2.22474 2.20841 1.92749 2.02496 2.33062 1.93593 2.11768 2.22950 2.18424 2.01910 2.07975 2.12344 2.12086 2.03888 0.02647 3.09730 -1.46397 2.71594 0.68744 3.12429 -0.00498 0.00332 3.13134 -0.95046 1.28485 -3.00097 1.80903 -2.23884 -0.24147 -1.13230 3.03378 1.00643 2.36338 0.24627 -1.78108 -2.60781 0.54585 0.15756 -2.97197 -2.42574 0.70447 0.58196 -2.57102 3.04133 -0.06184 0.01624 -3.08693 -3.06159 0.08372 -0.02701 3.11831 0.02555 -3.12004 -0.01466 3.11453 -0.98807 1.17961 -3.10996 3.03937 -1.07613 0.91748 1.06136 -3.05414 -1.06053 0.66170 -2.54984 2.91258 -0.29897 -1.36285 1.70879 1.08353 -3.10140 -1.01441 -1.07581 1.02244 3.10943 -3.11390 -1.01564 1.07134 -1.34310 1.78250 0.73990 -2.41769 2.78932 -0.36826 0.00464 3.12664 -3.12178 0.00021 -3.11043 1.05732 -0.98835 -1.08767 3.08008 1.03440 1.05143 -1.06401 -3.10969 3.08883 0.97736 -1.05775 -1.08328 3.08844 1.05332 0.97566 -1.13581 3.11226 -0.00253 -3.13945 -3.12421 0.02206 2.05985 -1.06705 -2.11390 1.04239 -0.07518 3.08111 -0.00148 -3.12968 3.09512 -0.03308 -0.00049 -3.12526 3.13649 0.01172 -3.13198 0.01024 -0.00556 3.13666 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00001 -0.00002 -0.00004 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -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 -0.00001 0.00015 0.00015 0.00017 -0.00008 -0.00001 0.00002 -0.00001 0.00005 0.00005 0.00005 0.00002 0.00002 0.00003 0.00017 0.00016 0.00018 0.00019 0.00018 0.00020 0.00002 0.00005 0.00000 0.00004 0.00011 0.00008 -0.00001 -0.00004 -0.00006 -0.00009 0.00004 0.00001 0.00006 0.00010 -0.00004 -0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00009 -0.00013 -0.00010 -0.00009 -0.00013 -0.00010 -0.00010 -0.00014 -0.00011 -0.00013 -0.00014 -0.00014 -0.00015 -0.00013 -0.00014 -0.00007 -0.00008 -0.00008 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00013 -0.00022 -0.00013 -0.00022 -0.00014 -0.00022 -0.00000 0.00003 0.00008 0.00011 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00005 -0.00004 -0.00005 0.00003 0.00003 0.00004 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00002 -0.00002 -0.00001 -0.00005 0.00038 0.00034 0.00040 0.00036 0.00037 0.00033 -0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00005 -0.00005 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00001 -0.00002 -0.00004 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -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 -0.00001 0.00015 0.00015 0.00017 -0.00008 -0.00001 0.00002 -0.00001 0.00005 0.00005 0.00005 0.00002 0.00002 0.00003 0.00017 0.00016 0.00018 0.00019 0.00018 0.00020 0.00002 0.00005 0.00000 0.00004 0.00011 0.00008 -0.00001 -0.00004 -0.00006 -0.00009 0.00004 0.00001 0.00006 0.00010 -0.00004 -0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00009 -0.00013 -0.00010 -0.00009 -0.00013 -0.00010 -0.00010 -0.00014 -0.00011 -0.00013 -0.00014 -0.00014 -0.00015 -0.00013 -0.00014 -0.00007 -0.00008 -0.00008 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00013 -0.00022 -0.00013 -0.00022 -0.00014 -0.00022 -0.00000 0.00003 0.00008 0.00011 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00005 -0.00004 -0.00005 0.00003 0.00003 0.00004 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00002 -0.00002 -0.00001 -0.00005 0.00038 0.00034 0.00040 0.00036 0.00037 0.00033 -0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00005 -0.00005 -0.00001 -0.00001 2.53667 2.74467 2.58452 2.57306 2.27909 2.29454 2.78258 2.79445 2.59466 2.70055 2.63488 2.60895 2.46702 2.61523 2.90650 2.90282 2.06261 2.89030 2.06572 2.06250 2.80959 2.05650 2.06437 2.06597 2.06398 2.06816 2.57291 2.87513 2.06051 2.06145 2.90747 2.06514 2.07035 2.70956 2.03757 2.83959 2.07608 2.06980 2.57931 2.03243 2.03765 2.56822 2.03754 2.03546 2.03885 2.51463 2.05860 2.04881 2.05260 2.04207 1.87158 2.05111 2.14993 2.02175 2.26677 2.15308 1.85733 1.84285 1.97312 1.98232 1.86579 1.94276 1.86762 1.81990 1.95906 1.92213 1.86841 1.93707 1.93086 1.84152 1.97351 1.86303 1.92620 1.92283 1.90452 1.87079 2.17347 1.95098 2.15643 2.17576 2.08264 2.02473 1.95512 1.93126 1.93820 1.88009 1.87610 1.88004 2.03829 1.91525 2.32955 1.93999 1.81770 1.89683 1.95079 1.94880 1.90458 1.94486 1.90546 1.90383 1.91294 1.91911 1.87629 1.86043 2.20060 2.22197 1.95988 1.90098 1.91423 1.90448 1.91700 1.86471 1.83612 2.12045 2.32578 1.95217 2.11344 2.21757 1.85002 2.22475 2.20841 1.92750 2.02496 2.33063 1.93592 2.11768 2.22950 2.18425 2.01909 2.07975 2.12344 2.12086 2.03888 0.02647 3.09729 -1.46381 2.71609 0.68762 3.12421 -0.00499 0.00334 3.13133 -0.95042 1.28489 -3.00092 1.80905 -2.23882 -0.24144 -1.13212 3.03394 1.00661 2.36357 0.24645 -1.78088 -2.60779 0.54590 0.15756 -2.97194 -2.42563 0.70455 0.58195 -2.57106 3.04127 -0.06194 0.01628 -3.08693 -3.06154 0.08382 -0.02705 3.11831 0.02557 -3.12006 -0.01465 3.11455 -0.98817 1.17949 -3.11006 3.03927 -1.07626 0.91738 1.06126 -3.05428 -1.06064 0.66157 -2.54998 2.91244 -0.29912 -1.36298 1.70865 1.08346 -3.10148 -1.01449 -1.07587 1.02238 3.10936 -3.11395 -1.01570 1.07128 -1.34323 1.78229 0.73977 -2.41790 2.78919 -0.36848 0.00464 3.12666 -3.12170 0.00032 -3.11045 1.05730 -0.98838 -1.08769 3.08006 1.03438 1.05138 -1.06405 -3.10974 3.08887 0.97739 -1.05771 -1.08325 3.08846 1.05336 0.97570 -1.13578 3.11230 -0.00252 -3.13947 -3.12422 0.02201 2.06023 -1.06670 -2.11350 1.04275 -0.07481 3.08144 -0.00152 -3.12973 3.09513 -0.03308 -0.00051 -3.12525 3.13650 0.01176 -3.13203 0.01018 -0.00557 3.13665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001064 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.306345e-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 1.3423 1.4524 1.3677 1.3616 1.206 1.2142 1.4725 1.4787 1.373 1.4291 1.3943 1.3806 1.3055 1.3839 1.5381 1.5361 1.0915 1.5295 1.0931 1.0914 1.4868 1.0883 1.0924 1.0933 1.0922 1.0944 1.3615 1.5215 1.0904 1.0909 1.5386 1.0928 1.0956 1.4338 1.0782 1.5026 1.0986 1.0953 1.3649 1.0755 1.0783 1.359 1.0782 1.0771 1.0789 1.3307 1.0894 1.0842 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 117.0025 107.2335 117.5184 123.1825 115.8388 129.879 123.3609 106.4171 105.5871 113.0521 113.5782 106.9018 111.3114 107.0065 104.2728 112.246 110.1297 107.0509 110.988 110.6299 105.5107 113.0739 106.7445 110.3634 110.1694 109.1204 107.1893 124.5311 111.7815 123.5557 124.662 119.3256 116.0089 112.0203 110.653 111.0503 107.7216 107.4923 107.7184 116.784 109.7355 133.4755 111.1508 104.1472 108.6804 111.7726 111.658 109.1249 111.4334 109.1749 109.081 109.6029 109.9566 107.5035 106.5948 126.085 127.3095 112.2916 108.9178 109.6773 109.1196 109.8367 106.841 105.2017 121.4936 133.2569 111.8511 121.0904 127.0581 105.9982 127.4683 126.5328 110.4372 116.0218 133.5348 110.9205 121.3343 127.7408 125.148 115.6857 119.161 121.6642 121.5164 116.8194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.5165 177.4621 -83.8791 155.6119 39.3876 179.0084 -0.2852 0.1901 179.4126 -54.4576 73.6163 -171.9428 103.6497 -128.2763 -13.8354 -64.8758 173.8228 57.6642 135.4117 14.1103 -102.0483 -149.4164 31.2748 9.0273 -170.2816 -138.9845 40.3634 33.3436 -147.3084 174.2553 -3.5433 0.9304 -176.8682 -175.4164 4.797 -1.5474 178.6661 1.464 -178.765 -0.8401 178.4496 -56.6125 67.5869 -178.1877 174.1429 -61.6577 52.5677 60.8112 -174.9894 -60.7639 37.9127 -146.0953 166.8784 -17.1296 -78.0855 97.9064 62.0819 -177.6969 -58.1215 -61.6396 58.5816 178.157 -178.4133 -58.1921 61.3833 -76.9538 102.1299 42.3929 -138.5234 159.8163 -21.1 0.2661 179.143 -178.8649 0.0121 -178.2144 60.5801 -56.6285 -62.319 176.4755 59.2668 60.2423 -60.9632 -178.1719 176.9771 55.9989 -60.6045 -62.0673 176.9545 60.3511 55.9011 -65.0771 178.3195 -0.1451 -179.8773 -179.004 1.2638 118.0206 -61.1373 -121.1173 59.7248 -4.3075 176.5346 -0.0849 -179.3177 177.3374 -1.8954 -0.028 -179.0641 179.7075 0.6714 -179.4495 0.5866 -0.3185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2310.9964388391 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 -0.0570988661 0.000000 3.105907 0.000000 2.256506 4.401462 0.000000 4.718698 4.317681 5.863817 0.000000 2.757152 3.128600 3.588406 2.292584 0.000000 3.790444 4.923103 5.007032 2.283919 2.376621 0.000000 5.491515 7.042659 6.610512 4.087860 4.566781 2.225314 0.000000 2.385752 3.910518 2.421201 3.587391 1.472474 2.886877 4.745834 0.000000 3.716258 4.836053 2.817438 4.321734 2.511456 4.004760 5.693370 1.538058 0.000000 3.455130 2.431804 4.082474 2.734435 1.478749 3.712446 5.926685 2.523284 3.028421 0.000000 1.342349 3.622973 1.206040 4.756643 2.517404 3.900307 5.639537 1.536110 2.538224 3.214675 0.000000 3.660719 3.957055 4.781098 1.214225 1.373040 1.429066 3.579266 2.503292 3.475404 2.416978 3.655605 0.000000 4.926826 5.747548 4.315863 4.005202 2.997435 3.959199 5.404839 2.546781 1.529475 3.524778 3.903864 3.440002 0.000000 3.073205 1.367676 3.723396 4.022626 2.473967 4.698370 6.903557 3.094645 3.693989 1.486775 3.045141 3.588954 4.612492 0.000000 1.452423 3.670778 2.702369 6.084202 4.175749 5.120646 6.623856 3.743230 4.914642 4.668431 2.383659 5.070083 6.246402 3.916358 0.000000 2.453372 5.144135 3.239407 6.970409 5.131300 5.556029 6.611773 4.446415 5.584884 5.899851 3.146202 5.861860 6.869372 5.335711 1.521450 0.000000 3.504324 2.232015 3.477808 5.299553 3.522865 5.809496 7.972563 3.671062 3.939476 2.617221 3.246334 4.784184 5.074969 1.361526 4.000123 5.414398 0.000000 3.816336 6.067293 4.397993 8.390387 6.562588 7.041920 8.018799 5.914591 6.976325 7.184506 4.519149 7.322473 8.325548 6.411353 2.528401 1.538574 6.304993 0.000000 3.267404 5.102581 4.692485 3.533870 3.035133 1.394321 2.264329 3.128843 4.467560 4.431859 3.640513 2.557639 4.774336 5.067589 4.377013 4.519343 6.050358 5.961821 0.000000 5.118229 6.233020 6.195927 2.855822 3.610202 1.380600 1.305489 4.040275 4.904053 4.865630 5.158850 2.473500 4.486676 5.988255 6.410822 6.684636 7.114252 8.159665 2.222229 0.000000 3.779265 2.234560 4.087334 6.208294 4.519191 6.611269 8.721554 4.698597 5.203770 3.717951 3.924072 5.693417 6.418797 2.241595 3.788418 5.254941 1.433837 5.843577 6.642785 7.968200 0.000000 3.535575 1.361604 4.574452 5.671731 4.286361 6.108368 8.173283 4.768641 5.598677 3.586535 4.087717 5.239209 6.702620 2.197256 3.578123 5.085704 2.230920 5.702823 6.098192 7.454678 1.359041 0.000000 4.512679 6.442591 5.782764 4.388839 4.285455 2.192070 1.383922 4.285100 5.460732 5.703390 4.836583 3.596229 5.551906 6.421975 5.484559 5.334623 7.402345 6.694570 1.364909 2.142539 7.996688 7.433332 0.000000 4.977178 7.473294 5.401713 9.385719 7.634440 7.775639 8.387802 6.874225 7.901156 8.421436 5.579908 8.276067 9.178216 7.777328 3.869251 2.525686 7.709742 1.502647 6.558471 8.740205 7.324734 7.185599 7.028080 0.000000 5.994298 8.515917 5.999271 10.488805 8.627708 8.852191 9.418120 7.724866 8.582316 9.389552 6.397973 9.346061 9.890485 8.713606 4.882883 3.577931 8.492138 2.516132 7.658169 9.791994 8.111642 8.140681 8.084266 1.330687 0.000000 2.726445 4.731259 2.920876 3.724808 2.072206 2.371874 3.874143 1.091484 2.130486 3.411537 2.092291 2.557092 2.754623 4.083945 4.044095 4.410066 4.725057 5.937299 2.430312 3.361127 5.662515 5.620429 3.396985 6.698508 7.555408 0.000000 3.954972 4.504560 2.900699 4.686545 2.834245 4.771537 6.633144 2.172042 1.093126 2.796375 2.796461 3.984231 2.175288 3.220373 5.026382 5.899363 3.204440 7.181287 5.267333 5.761828 4.551792 5.134897 6.370051 8.236186 8.887564 3.043952 0.000000 3.975931 5.584835 2.552825 5.293101 3.417348 4.624386 6.055546 2.131032 1.091431 4.033467 2.675876 4.352523 2.169520 4.491518 4.988710 5.419313 4.520921 6.749686 4.847627 5.456208 5.681690 6.189916 5.720805 7.542673 8.084972 2.419733 1.739035 0.000000 4.182162 2.614192 5.113246 2.247765 2.073223 3.810760 5.970088 3.407501 3.970962 1.088251 4.165054 2.414682 4.181049 2.123803 5.370710 6.618264 3.371239 7.882260 4.684648 4.833077 4.282870 3.893947 5.887235 9.123613 10.166176 4.136426 3.797777 5.015313 0.000000 4.199376 3.313269 4.286977 3.235368 2.122337 4.312376 6.446808 2.787669 2.690305 1.092419 3.636745 3.023693 2.997650 2.113739 5.401148 6.587353 2.806213 7.878215 5.146263 5.327965 4.126945 4.297278 6.349919 9.094695 9.971789 3.716604 2.239506 3.728168 1.755089 0.000000 5.118350 5.394833 4.884553 3.230625 2.715244 3.761594 5.368296 2.839273 2.188238 3.007627 4.283886 2.955569 1.093262 4.304151 6.502874 7.284804 4.959514 8.750597 4.812875 4.266969 6.312522 6.470689 5.643423 9.694434 10.503565 3.169374 2.553281 3.088827 3.438017 2.441750 0.000000 5.831324 6.558929 4.895144 4.953401 4.013466 5.030583 6.351100 3.494787 2.170396 4.323125 4.699812 4.495390 1.092211 5.327814 7.077655 7.683631 5.600216 9.092752 5.836073 5.459528 6.991616 7.430748 6.555083 9.926184 10.542356 3.737342 2.513441 2.504787 4.980560 3.591158 1.764959 0.000000 5.117809 6.324477 4.664607 4.075156 3.319350 3.569430 4.628305 2.794341 2.177050 4.189969 4.187501 3.441290 1.094425 5.323608 6.454586 6.877184 5.894467 8.374967 4.335985 3.844226 7.165704 7.332610 4.884330 9.084571 9.803998 2.554892 3.086056 2.531805 4.761030 3.864901 1.764162 1.765863 0.000000 2.018066 3.362689 3.694924 6.119643 4.477116 5.337044 6.853639 4.382348 5.656880 4.835933 3.205178 5.234040 6.906286 3.984913 1.090373 2.175869 4.211200 2.814216 4.605595 6.629779 3.740274 3.182458 5.714560 4.190304 5.317717 4.706188 5.718378 5.876339 5.355818 5.701259 7.015764 7.791838 7.128965 0.000000 2.077131 3.730698 2.441888 6.612923 4.546247 5.866336 7.498768 4.013144 4.917282 4.783240 2.530252 5.632090 6.362397 3.814556 1.090873 2.174834 3.524433 2.796290 5.267907 7.188425 3.199985 3.346677 6.421279 4.208514 5.008275 4.507909 4.824834 4.925412 5.582848 5.373169 6.661095 7.076105 6.715679 1.777165 0.000000 2.703358 5.626790 2.730216 7.117782 5.151538 5.599000 6.581464 4.187169 5.120307 5.998552 2.915261 5.945524 6.415155 5.557541 2.145064 1.092825 5.537838 2.165569 4.616839 6.665537 5.587970 5.634481 5.365961 2.789005 3.537942 4.075456 5.500110 4.765391 6.827171 6.538535 6.976030 7.142298 6.385174 3.065561 2.507894 0.000000 2.672376 5.396362 3.895500 6.684772 5.109505 5.070165 5.867465 4.559692 5.847846 6.054068 3.528476 5.593478 6.972012 5.683125 2.145909 1.095581 5.999725 2.172130 3.876100 6.088627 5.910511 5.538059 4.529614 2.747896 3.948171 4.316184 6.308206 5.754600 6.657678 6.822948 7.333403 7.867071 6.838687 2.498531 3.067053 1.764868 0.000000 4.056550 3.271640 3.402811 5.740043 3.886107 6.221073 8.344176 3.766665 3.610388 3.026681 3.445646 5.202118 4.746887 2.178453 4.587538 5.870406 1.078235 6.775706 6.524919 7.464836 2.256683 3.277762 7.837226 8.115614 8.776656 4.840983 2.686211 4.085039 3.892617 2.829068 4.751159 5.083683 5.659092 4.990561 3.997649 5.802425 6.527007 0.000000 4.072692 5.885075 5.062270 8.456272 6.785591 7.247350 8.266916 6.361252 7.536462 7.311947 5.008565 7.475553 8.859962 6.455328 2.728680 2.161061 6.427714 1.098612 6.178648 8.386260 5.783398 5.442085 6.938448 2.132211 3.215271 6.438287 7.691779 7.445116 7.894139 8.103021 9.168873 9.684736 8.940354 2.565835 3.083922 3.064417 2.526957 7.041128 0.000000 4.126615 6.156913 4.261275 8.828767 6.847549 7.635643 8.778782 6.122472 7.010101 7.309894 4.626624 7.765062 8.447030 6.401134 2.775539 2.168353 6.062778 1.095291 6.669040 8.815351 5.528625 5.612002 7.499682 2.138832 2.642217 6.288983 7.077838 6.725678 8.081784 7.908331 8.909314 9.124178 8.607410 3.173787 2.597252 2.498844 3.074363 6.435328 1.761773 0.000000 2.327552 4.452612 4.010053 3.941051 2.922411 2.160478 3.323726 2.895716 4.379391 4.205500 2.961853 2.878721 5.015511 4.532284 3.327580 3.523824 5.409347 4.956642 1.075514 3.244334 5.845861 5.296816 2.243130 5.666000 6.801593 2.423043 5.050786 4.708570 4.577973 5.010353 5.109895 6.068160 4.755806 3.544775 4.260913 3.742720 2.933848 5.952436 5.144753 5.650922 0.000000 5.904143 6.649963 6.856391 2.712356 3.971090 2.146210 2.136257 4.549054 5.174509 5.032884 5.834687 2.738054 4.463199 6.313822 7.260279 7.644269 7.470163 9.135838 3.247562 1.078279 8.422367 7.938831 3.197910 9.768441 10.809707 4.000649 5.974401 5.818730 4.865958 5.353138 4.070637 5.340090 3.847426 7.469136 7.970247 7.601965 7.103317 7.764605 9.356512 9.745038 4.219496 0.000000 4.516418 3.274370 4.531265 7.277343 5.520693 7.605582 9.679411 5.543683 5.935677 4.743424 4.613299 6.732879 7.221382 3.288096 4.245407 5.603262 2.258179 5.949642 7.556018 8.970208 1.078220 2.180399 8.893608 7.420073 8.077561 6.495163 5.221361 6.281861 5.335876 5.050691 7.195904 7.708655 7.992672 4.225511 3.453930 5.911214 6.384911 2.743349 5.892209 5.456445 6.705569 9.450591 0.000000 4.082795 2.073882 5.372975 6.269774 5.079585 6.649855 8.608084 5.618179 6.573430 4.481673 4.865684 5.884346 7.666471 3.191634 3.873759 5.291496 3.300362 5.701593 6.521996 7.972629 2.241373 1.077117 7.802723 7.169610 8.167775 6.375404 6.173343 7.143966 4.639376 5.275367 7.411999 8.439796 8.233813 3.201732 3.748191 6.003236 5.676011 4.331487 5.241022 5.666989 5.678096 8.501611 2.744150 0.000000 4.969247 7.148284 6.226047 5.440398 5.208166 3.248186 2.152265 5.062475 6.251309 6.626505 5.383855 4.626528 6.444981 7.213242 5.714637 5.290911 8.120944 6.515842 2.197677 3.165111 8.605413 8.027569 1.078914 6.631448 7.656591 4.140085 7.172142 6.376577 6.852789 7.300959 6.629652 7.417138 5.741644 5.936524 6.699093 5.332629 4.369604 8.570238 6.766450 7.403911 2.763336 4.184043 9.442072 8.315690 0.000000 5.202982 7.748443 5.922524 9.295395 7.739639 7.557964 7.928668 7.067541 8.204594 8.644537 5.917811 8.209560 9.373878 8.125051 4.255120 2.861239 8.228360 2.205370 6.253777 8.412517 7.892679 7.598641 6.552876 1.089361 2.090482 6.759024 8.645075 7.897990 9.266269 9.381173 9.851412 10.184674 9.174960 4.457758 4.818625 3.219505 2.643151 8.699124 2.542508 3.090392 5.441075 9.470905 8.099472 7.534355 6.029216 0.000000 6.882838 9.501399 6.884464 11.242062 9.450159 9.479009 9.825086 8.517590 9.364832 10.297628 7.267584 10.089102 10.610215 9.695035 5.849766 4.460563 9.517553 3.503315 8.230074 10.318157 9.175294 9.177213 8.499419 2.112074 1.084184 8.244551 9.742910 8.817688 11.064116 10.878419 11.259751 11.253269 10.438501 6.273344 6.044741 4.359477 4.658121 9.786448 4.123610 3.723535 7.449898 11.354045 9.158523 9.191224 7.956009 2.430800 0.000000 6.154578 8.535132 5.852967 10.781167 8.787622 9.275363 10.021249 7.827027 8.547224 9.426658 6.424539 9.637221 9.925897 8.653936 4.989850 3.880107 8.265131 2.780093 8.172498 10.287342 7.849873 8.041259 8.717094 2.112262 1.086188 7.777702 8.742198 8.004657 10.262230 9.932834 10.567933 10.501024 9.937001 5.496629 4.875683 3.733568 4.495783 8.464987 3.532631 2.451282 7.279181 11.267863 7.690752 8.115560 8.387387 3.070101 1.848757 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2497918 0.1676905 0.1243656 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= 1.52D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25850162396 -1165.25850162 1 1.160495438805e+03 -7.338008319696e+03 2.701315039294e+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. 14893 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 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 76.10% of shell-pairs survive, threshold= 0.20 IRatSp=76. 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= 2.20D+02 3.74D+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= 5.77D+01 9.69D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 4.93D-01 8.05D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.57D-03 5.09D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 5.94D-06 2.44D-04. 125 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 1.00D-08 8.11D-06. 37 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.44D-11 2.52D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.98D-14 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 885 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.982 -11.510 248.681 -2.039 5.829 202.499 371.784 -20.618 347.945 -21.143 18.019 331.459 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT60782.200S Sun Jan 23 09:50:16 2022 -1.45779764e+00 1.41228147e+00 4.75691855e-01 2.67982399e+02 -1.15100131e+01 2.48681120e+02 -2.03905142e+00 5.82880721e+00 2.02499340e+02 -4.7810 -2.5289 -0.0008 0.0002 0.0008 2.0860 13.7477 23.5653 30.2328 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 13.7296 23.5628 30.2294 46.8284 51.2651 54.3740 63.3659 73.2563 80.1266 86.4064 99.0885 110.5838 117.1385 125.5002 131.2676 165.6995 197.4037 204.6043 223.1072 254.4563 259.1078 281.0526 295.7524 335.3134 350.9064 364.5091 379.0479 400.2147 424.1851 435.1471 486.2681 524.6195 564.1328 601.9092 612.9333 634.2855 660.8633 663.1721 669.1588 716.1906 751.6759 759.2769 764.5894 776.9618 785.5754 791.2737 830.5281 839.8600 845.8465 866.5422 881.2745 888.0791 891.1868 907.0114 910.7919 916.1786 927.6559 936.5304 945.6913 950.5351 978.2272 1005.8125 1025.6469 1028.9548 1035.7964 1036.9391 1043.0670 1055.1591 1080.1578 1095.7459 1099.0926 1108.3708 1127.1903 1135.1054 1166.7254 1179.5033 1189.5479 1207.5081 1230.3272 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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 23-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/CONF890/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 CONF890 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 2310.9964388391 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 -0.0570988661 0.000000 3.105907 0.000000 2.256506 4.401462 0.000000 4.718698 4.317681 5.863817 0.000000 2.757152 3.128600 3.588406 2.292584 0.000000 3.790444 4.923103 5.007032 2.283919 2.376621 0.000000 5.491515 7.042659 6.610512 4.087860 4.566781 2.225314 0.000000 2.385752 3.910518 2.421201 3.587391 1.472474 2.886877 4.745834 0.000000 3.716258 4.836053 2.817438 4.321734 2.511456 4.004760 5.693370 1.538058 0.000000 3.455130 2.431804 4.082474 2.734435 1.478749 3.712446 5.926685 2.523284 3.028421 0.000000 1.342349 3.622973 1.206040 4.756643 2.517404 3.900307 5.639537 1.536110 2.538224 3.214675 0.000000 3.660719 3.957055 4.781098 1.214225 1.373040 1.429066 3.579266 2.503292 3.475404 2.416978 3.655605 0.000000 4.926826 5.747548 4.315863 4.005202 2.997435 3.959199 5.404839 2.546781 1.529475 3.524778 3.903864 3.440002 0.000000 3.073205 1.367676 3.723396 4.022626 2.473967 4.698370 6.903557 3.094645 3.693989 1.486775 3.045141 3.588954 4.612492 0.000000 1.452423 3.670778 2.702369 6.084202 4.175749 5.120646 6.623856 3.743230 4.914642 4.668431 2.383659 5.070083 6.246402 3.916358 0.000000 2.453372 5.144135 3.239407 6.970409 5.131300 5.556029 6.611773 4.446415 5.584884 5.899851 3.146202 5.861860 6.869372 5.335711 1.521450 0.000000 3.504324 2.232015 3.477808 5.299553 3.522865 5.809496 7.972563 3.671062 3.939476 2.617221 3.246334 4.784184 5.074969 1.361526 4.000123 5.414398 0.000000 3.816336 6.067293 4.397993 8.390387 6.562588 7.041920 8.018799 5.914591 6.976325 7.184506 4.519149 7.322473 8.325548 6.411353 2.528401 1.538574 6.304993 0.000000 3.267404 5.102581 4.692485 3.533870 3.035133 1.394321 2.264329 3.128843 4.467560 4.431859 3.640513 2.557639 4.774336 5.067589 4.377013 4.519343 6.050358 5.961821 0.000000 5.118229 6.233020 6.195927 2.855822 3.610202 1.380600 1.305489 4.040275 4.904053 4.865630 5.158850 2.473500 4.486676 5.988255 6.410822 6.684636 7.114252 8.159665 2.222229 0.000000 3.779265 2.234560 4.087334 6.208294 4.519191 6.611269 8.721554 4.698597 5.203770 3.717951 3.924072 5.693417 6.418797 2.241595 3.788418 5.254941 1.433837 5.843577 6.642785 7.968200 0.000000 3.535575 1.361604 4.574452 5.671731 4.286361 6.108368 8.173283 4.768641 5.598677 3.586535 4.087717 5.239209 6.702620 2.197256 3.578123 5.085704 2.230920 5.702823 6.098192 7.454678 1.359041 0.000000 4.512679 6.442591 5.782764 4.388839 4.285455 2.192070 1.383922 4.285100 5.460732 5.703390 4.836583 3.596229 5.551906 6.421975 5.484559 5.334623 7.402345 6.694570 1.364909 2.142539 7.996688 7.433332 0.000000 4.977178 7.473294 5.401713 9.385719 7.634440 7.775639 8.387802 6.874225 7.901156 8.421436 5.579908 8.276067 9.178216 7.777328 3.869251 2.525686 7.709742 1.502647 6.558471 8.740205 7.324734 7.185599 7.028080 0.000000 5.994298 8.515917 5.999271 10.488805 8.627708 8.852191 9.418120 7.724866 8.582316 9.389552 6.397973 9.346061 9.890485 8.713606 4.882883 3.577931 8.492138 2.516132 7.658169 9.791994 8.111642 8.140681 8.084266 1.330687 0.000000 2.726445 4.731259 2.920876 3.724808 2.072206 2.371874 3.874143 1.091484 2.130486 3.411537 2.092291 2.557092 2.754623 4.083945 4.044095 4.410066 4.725057 5.937299 2.430312 3.361127 5.662515 5.620429 3.396985 6.698508 7.555408 0.000000 3.954972 4.504560 2.900699 4.686545 2.834245 4.771537 6.633144 2.172042 1.093126 2.796375 2.796461 3.984231 2.175288 3.220373 5.026382 5.899363 3.204440 7.181287 5.267333 5.761828 4.551792 5.134897 6.370051 8.236186 8.887564 3.043952 0.000000 3.975931 5.584835 2.552825 5.293101 3.417348 4.624386 6.055546 2.131032 1.091431 4.033467 2.675876 4.352523 2.169520 4.491518 4.988710 5.419313 4.520921 6.749686 4.847627 5.456208 5.681690 6.189916 5.720805 7.542673 8.084972 2.419733 1.739035 0.000000 4.182162 2.614192 5.113246 2.247765 2.073223 3.810760 5.970088 3.407501 3.970962 1.088251 4.165054 2.414682 4.181049 2.123803 5.370710 6.618264 3.371239 7.882260 4.684648 4.833077 4.282870 3.893947 5.887235 9.123613 10.166176 4.136426 3.797777 5.015313 0.000000 4.199376 3.313269 4.286977 3.235368 2.122337 4.312376 6.446808 2.787669 2.690305 1.092419 3.636745 3.023693 2.997650 2.113739 5.401148 6.587353 2.806213 7.878215 5.146263 5.327965 4.126945 4.297278 6.349919 9.094695 9.971789 3.716604 2.239506 3.728168 1.755089 0.000000 5.118350 5.394833 4.884553 3.230625 2.715244 3.761594 5.368296 2.839273 2.188238 3.007627 4.283886 2.955569 1.093262 4.304151 6.502874 7.284804 4.959514 8.750597 4.812875 4.266969 6.312522 6.470689 5.643423 9.694434 10.503565 3.169374 2.553281 3.088827 3.438017 2.441750 0.000000 5.831324 6.558929 4.895144 4.953401 4.013466 5.030583 6.351100 3.494787 2.170396 4.323125 4.699812 4.495390 1.092211 5.327814 7.077655 7.683631 5.600216 9.092752 5.836073 5.459528 6.991616 7.430748 6.555083 9.926184 10.542356 3.737342 2.513441 2.504787 4.980560 3.591158 1.764959 0.000000 5.117809 6.324477 4.664607 4.075156 3.319350 3.569430 4.628305 2.794341 2.177050 4.189969 4.187501 3.441290 1.094425 5.323608 6.454586 6.877184 5.894467 8.374967 4.335985 3.844226 7.165704 7.332610 4.884330 9.084571 9.803998 2.554892 3.086056 2.531805 4.761030 3.864901 1.764162 1.765863 0.000000 2.018066 3.362689 3.694924 6.119643 4.477116 5.337044 6.853639 4.382348 5.656880 4.835933 3.205178 5.234040 6.906286 3.984913 1.090373 2.175869 4.211200 2.814216 4.605595 6.629779 3.740274 3.182458 5.714560 4.190304 5.317717 4.706188 5.718378 5.876339 5.355818 5.701259 7.015764 7.791838 7.128965 0.000000 2.077131 3.730698 2.441888 6.612923 4.546247 5.866336 7.498768 4.013144 4.917282 4.783240 2.530252 5.632090 6.362397 3.814556 1.090873 2.174834 3.524433 2.796290 5.267907 7.188425 3.199985 3.346677 6.421279 4.208514 5.008275 4.507909 4.824834 4.925412 5.582848 5.373169 6.661095 7.076105 6.715679 1.777165 0.000000 2.703358 5.626790 2.730216 7.117782 5.151538 5.599000 6.581464 4.187169 5.120307 5.998552 2.915261 5.945524 6.415155 5.557541 2.145064 1.092825 5.537838 2.165569 4.616839 6.665537 5.587970 5.634481 5.365961 2.789005 3.537942 4.075456 5.500110 4.765391 6.827171 6.538535 6.976030 7.142298 6.385174 3.065561 2.507894 0.000000 2.672376 5.396362 3.895500 6.684772 5.109505 5.070165 5.867465 4.559692 5.847846 6.054068 3.528476 5.593478 6.972012 5.683125 2.145909 1.095581 5.999725 2.172130 3.876100 6.088627 5.910511 5.538059 4.529614 2.747896 3.948171 4.316184 6.308206 5.754600 6.657678 6.822948 7.333403 7.867071 6.838687 2.498531 3.067053 1.764868 0.000000 4.056550 3.271640 3.402811 5.740043 3.886107 6.221073 8.344176 3.766665 3.610388 3.026681 3.445646 5.202118 4.746887 2.178453 4.587538 5.870406 1.078235 6.775706 6.524919 7.464836 2.256683 3.277762 7.837226 8.115614 8.776656 4.840983 2.686211 4.085039 3.892617 2.829068 4.751159 5.083683 5.659092 4.990561 3.997649 5.802425 6.527007 0.000000 4.072692 5.885075 5.062270 8.456272 6.785591 7.247350 8.266916 6.361252 7.536462 7.311947 5.008565 7.475553 8.859962 6.455328 2.728680 2.161061 6.427714 1.098612 6.178648 8.386260 5.783398 5.442085 6.938448 2.132211 3.215271 6.438287 7.691779 7.445116 7.894139 8.103021 9.168873 9.684736 8.940354 2.565835 3.083922 3.064417 2.526957 7.041128 0.000000 4.126615 6.156913 4.261275 8.828767 6.847549 7.635643 8.778782 6.122472 7.010101 7.309894 4.626624 7.765062 8.447030 6.401134 2.775539 2.168353 6.062778 1.095291 6.669040 8.815351 5.528625 5.612002 7.499682 2.138832 2.642217 6.288983 7.077838 6.725678 8.081784 7.908331 8.909314 9.124178 8.607410 3.173787 2.597252 2.498844 3.074363 6.435328 1.761773 0.000000 2.327552 4.452612 4.010053 3.941051 2.922411 2.160478 3.323726 2.895716 4.379391 4.205500 2.961853 2.878721 5.015511 4.532284 3.327580 3.523824 5.409347 4.956642 1.075514 3.244334 5.845861 5.296816 2.243130 5.666000 6.801593 2.423043 5.050786 4.708570 4.577973 5.010353 5.109895 6.068160 4.755806 3.544775 4.260913 3.742720 2.933848 5.952436 5.144753 5.650922 0.000000 5.904143 6.649963 6.856391 2.712356 3.971090 2.146210 2.136257 4.549054 5.174509 5.032884 5.834687 2.738054 4.463199 6.313822 7.260279 7.644269 7.470163 9.135838 3.247562 1.078279 8.422367 7.938831 3.197910 9.768441 10.809707 4.000649 5.974401 5.818730 4.865958 5.353138 4.070637 5.340090 3.847426 7.469136 7.970247 7.601965 7.103317 7.764605 9.356512 9.745038 4.219496 0.000000 4.516418 3.274370 4.531265 7.277343 5.520693 7.605582 9.679411 5.543683 5.935677 4.743424 4.613299 6.732879 7.221382 3.288096 4.245407 5.603262 2.258179 5.949642 7.556018 8.970208 1.078220 2.180399 8.893608 7.420073 8.077561 6.495163 5.221361 6.281861 5.335876 5.050691 7.195904 7.708655 7.992672 4.225511 3.453930 5.911214 6.384911 2.743349 5.892209 5.456445 6.705569 9.450591 0.000000 4.082795 2.073882 5.372975 6.269774 5.079585 6.649855 8.608084 5.618179 6.573430 4.481673 4.865684 5.884346 7.666471 3.191634 3.873759 5.291496 3.300362 5.701593 6.521996 7.972629 2.241373 1.077117 7.802723 7.169610 8.167775 6.375404 6.173343 7.143966 4.639376 5.275367 7.411999 8.439796 8.233813 3.201732 3.748191 6.003236 5.676011 4.331487 5.241022 5.666989 5.678096 8.501611 2.744150 0.000000 4.969247 7.148284 6.226047 5.440398 5.208166 3.248186 2.152265 5.062475 6.251309 6.626505 5.383855 4.626528 6.444981 7.213242 5.714637 5.290911 8.120944 6.515842 2.197677 3.165111 8.605413 8.027569 1.078914 6.631448 7.656591 4.140085 7.172142 6.376577 6.852789 7.300959 6.629652 7.417138 5.741644 5.936524 6.699093 5.332629 4.369604 8.570238 6.766450 7.403911 2.763336 4.184043 9.442072 8.315690 0.000000 5.202982 7.748443 5.922524 9.295395 7.739639 7.557964 7.928668 7.067541 8.204594 8.644537 5.917811 8.209560 9.373878 8.125051 4.255120 2.861239 8.228360 2.205370 6.253777 8.412517 7.892679 7.598641 6.552876 1.089361 2.090482 6.759024 8.645075 7.897990 9.266269 9.381173 9.851412 10.184674 9.174960 4.457758 4.818625 3.219505 2.643151 8.699124 2.542508 3.090392 5.441075 9.470905 8.099472 7.534355 6.029216 0.000000 6.882838 9.501399 6.884464 11.242062 9.450159 9.479009 9.825086 8.517590 9.364832 10.297628 7.267584 10.089102 10.610215 9.695035 5.849766 4.460563 9.517553 3.503315 8.230074 10.318157 9.175294 9.177213 8.499419 2.112074 1.084184 8.244551 9.742910 8.817688 11.064116 10.878419 11.259751 11.253269 10.438501 6.273344 6.044741 4.359477 4.658121 9.786448 4.123610 3.723535 7.449898 11.354045 9.158523 9.191224 7.956009 2.430800 0.000000 6.154578 8.535132 5.852967 10.781167 8.787622 9.275363 10.021249 7.827027 8.547224 9.426658 6.424539 9.637221 9.925897 8.653936 4.989850 3.880107 8.265131 2.780093 8.172498 10.287342 7.849873 8.041259 8.717094 2.112262 1.086188 7.777702 8.742198 8.004657 10.262230 9.932834 10.567933 10.501024 9.937001 5.496629 4.875683 3.733568 4.495783 8.464987 3.532631 2.451282 7.279181 11.267863 7.690752 8.115560 8.387387 3.070101 1.848757 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2497918 0.1676905 0.1243656 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= 1.52D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25850162391 -1165.25850162396 -0.000000000045 -1165.25850162 2 1.160495438644e+03 -7.338008318954e+03 2.701315038713e+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. PT651.700S Sun Jan 23 09:51:41 2022 GINC-ESTREMERA PAULAPLA 23-Jan-2022 0 Wavefunction pefurazoate CONF890 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2585016 RMSD=5.483e-09 Dipole=-1.3862978,-1.4053264,0.6702435 Quadrupole=-1.4292238,3.1807336,-1.7515098,-7.2871882,2.0929001,11.4897693 PG=C01 [X(C18H23N3O4)] 0 -0.0511265043 -1.0365330605 0.0150213849 0 -2.4042854807 -0.2049905149 -1.8337186593 0 -0.7177128439 -0.9232146621 2.1678432274 0 0.0941094471 3.3162774186 -1.8010352805 0 -0.4380149196 1.6762387147 -0.290056081 0 1.8183691381 2.138020915 -0.8764134219 0 4.0039777933 2.5564869211 -0.881120062 0 -0.0960702482 1.1218402953 1.0305106884 0 -0.7418355417 1.8940040812 2.1934259771 0 -1.8721657383 1.8312629158 -0.6154442337 0 -0.3566208346 -0.3873258079 1.1495268882 0 0.4299046602 2.4378243928 -1.0329833407 0 -0.3766754956 3.3791453516 2.1759042763 0 -2.5942498251 0.5342911206 -0.698856239 0 -0.2012120148 -2.4811678911 0.0210299192 0 1.0297470349 -3.1585617401 0.6047154915 0 -3.4328434007 -0.1270204958 0.1456446947 0 0.8961116953 -4.6910053329 0.5735814877 0 2.4593636014 0.905087948 -0.7618164457 0 2.8150649138 3.0893262841 -0.9640098612 0 -3.7809181468 -1.3573467613 -0.5032239749 0 -3.1293420114 -1.3492158578 -1.6958573761 0 3.7934456123 1.1934981833 -0.7663229774 0 2.1315309023 -5.3812686544 1.0787769972 0 2.1838171205 -6.17411027 2.1462023145 0 0.9851405254 1.2180829909 1.1447819999 0 -1.8262873693 1.7572665106 2.1795754511 0 -0.400291569 1.4249093702 3.1178280947 0 -1.9226359263 2.3509073858 -1.5702806463 0 -2.3632741046 2.4672826704 0.1246031232 0 -0.7331475074 3.878254324 1.2708964305 0 -0.814829434 3.8937294924 3.0338959241 0 0.7079197325 3.5178589486 2.2225826391 0 -0.3449620016 -2.7385386604 -1.0287359762 0 -1.1035541345 -2.7363825372 0.5783888771 0 1.1689598959 -2.8235364166 1.6355616546 0 1.9129602367 -2.8485875528 0.035375279 0 -3.7498202946 0.2108015527 1.1192937711 0 0.7022347764 -5.0107178971 -0.4594455578 0 0.0292789418 -4.9977885588 1.1686843997 0 1.9044664491 -0.0155733743 -0.7271337959 0 2.5782754983 4.1345811209 -1.0825815978 0 -4.4296665844 -2.1342267383 -0.1315509546 0 -3.0881626508 -2.0373452256 -2.5234828637 0 4.6189143813 0.5014564279 -0.7052003823 0 3.0437353845 -5.1889620265 0.5152085994 0 3.1102974329 -6.6375132179 2.4661201603 0 1.2987872326 -6.3881386258 2.7384162451 Gaussian 16 23-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/CONF890/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 CONF890 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 2310.9964388391 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 -0.0570988661 0.000000 3.105907 0.000000 2.256506 4.401462 0.000000 4.718698 4.317681 5.863817 0.000000 2.757152 3.128600 3.588406 2.292584 0.000000 3.790444 4.923103 5.007032 2.283919 2.376621 0.000000 5.491515 7.042659 6.610512 4.087860 4.566781 2.225314 0.000000 2.385752 3.910518 2.421201 3.587391 1.472474 2.886877 4.745834 0.000000 3.716258 4.836053 2.817438 4.321734 2.511456 4.004760 5.693370 1.538058 0.000000 3.455130 2.431804 4.082474 2.734435 1.478749 3.712446 5.926685 2.523284 3.028421 0.000000 1.342349 3.622973 1.206040 4.756643 2.517404 3.900307 5.639537 1.536110 2.538224 3.214675 0.000000 3.660719 3.957055 4.781098 1.214225 1.373040 1.429066 3.579266 2.503292 3.475404 2.416978 3.655605 0.000000 4.926826 5.747548 4.315863 4.005202 2.997435 3.959199 5.404839 2.546781 1.529475 3.524778 3.903864 3.440002 0.000000 3.073205 1.367676 3.723396 4.022626 2.473967 4.698370 6.903557 3.094645 3.693989 1.486775 3.045141 3.588954 4.612492 0.000000 1.452423 3.670778 2.702369 6.084202 4.175749 5.120646 6.623856 3.743230 4.914642 4.668431 2.383659 5.070083 6.246402 3.916358 0.000000 2.453372 5.144135 3.239407 6.970409 5.131300 5.556029 6.611773 4.446415 5.584884 5.899851 3.146202 5.861860 6.869372 5.335711 1.521450 0.000000 3.504324 2.232015 3.477808 5.299553 3.522865 5.809496 7.972563 3.671062 3.939476 2.617221 3.246334 4.784184 5.074969 1.361526 4.000123 5.414398 0.000000 3.816336 6.067293 4.397993 8.390387 6.562588 7.041920 8.018799 5.914591 6.976325 7.184506 4.519149 7.322473 8.325548 6.411353 2.528401 1.538574 6.304993 0.000000 3.267404 5.102581 4.692485 3.533870 3.035133 1.394321 2.264329 3.128843 4.467560 4.431859 3.640513 2.557639 4.774336 5.067589 4.377013 4.519343 6.050358 5.961821 0.000000 5.118229 6.233020 6.195927 2.855822 3.610202 1.380600 1.305489 4.040275 4.904053 4.865630 5.158850 2.473500 4.486676 5.988255 6.410822 6.684636 7.114252 8.159665 2.222229 0.000000 3.779265 2.234560 4.087334 6.208294 4.519191 6.611269 8.721554 4.698597 5.203770 3.717951 3.924072 5.693417 6.418797 2.241595 3.788418 5.254941 1.433837 5.843577 6.642785 7.968200 0.000000 3.535575 1.361604 4.574452 5.671731 4.286361 6.108368 8.173283 4.768641 5.598677 3.586535 4.087717 5.239209 6.702620 2.197256 3.578123 5.085704 2.230920 5.702823 6.098192 7.454678 1.359041 0.000000 4.512679 6.442591 5.782764 4.388839 4.285455 2.192070 1.383922 4.285100 5.460732 5.703390 4.836583 3.596229 5.551906 6.421975 5.484559 5.334623 7.402345 6.694570 1.364909 2.142539 7.996688 7.433332 0.000000 4.977178 7.473294 5.401713 9.385719 7.634440 7.775639 8.387802 6.874225 7.901156 8.421436 5.579908 8.276067 9.178216 7.777328 3.869251 2.525686 7.709742 1.502647 6.558471 8.740205 7.324734 7.185599 7.028080 0.000000 5.994298 8.515917 5.999271 10.488805 8.627708 8.852191 9.418120 7.724866 8.582316 9.389552 6.397973 9.346061 9.890485 8.713606 4.882883 3.577931 8.492138 2.516132 7.658169 9.791994 8.111642 8.140681 8.084266 1.330687 0.000000 2.726445 4.731259 2.920876 3.724808 2.072206 2.371874 3.874143 1.091484 2.130486 3.411537 2.092291 2.557092 2.754623 4.083945 4.044095 4.410066 4.725057 5.937299 2.430312 3.361127 5.662515 5.620429 3.396985 6.698508 7.555408 0.000000 3.954972 4.504560 2.900699 4.686545 2.834245 4.771537 6.633144 2.172042 1.093126 2.796375 2.796461 3.984231 2.175288 3.220373 5.026382 5.899363 3.204440 7.181287 5.267333 5.761828 4.551792 5.134897 6.370051 8.236186 8.887564 3.043952 0.000000 3.975931 5.584835 2.552825 5.293101 3.417348 4.624386 6.055546 2.131032 1.091431 4.033467 2.675876 4.352523 2.169520 4.491518 4.988710 5.419313 4.520921 6.749686 4.847627 5.456208 5.681690 6.189916 5.720805 7.542673 8.084972 2.419733 1.739035 0.000000 4.182162 2.614192 5.113246 2.247765 2.073223 3.810760 5.970088 3.407501 3.970962 1.088251 4.165054 2.414682 4.181049 2.123803 5.370710 6.618264 3.371239 7.882260 4.684648 4.833077 4.282870 3.893947 5.887235 9.123613 10.166176 4.136426 3.797777 5.015313 0.000000 4.199376 3.313269 4.286977 3.235368 2.122337 4.312376 6.446808 2.787669 2.690305 1.092419 3.636745 3.023693 2.997650 2.113739 5.401148 6.587353 2.806213 7.878215 5.146263 5.327965 4.126945 4.297278 6.349919 9.094695 9.971789 3.716604 2.239506 3.728168 1.755089 0.000000 5.118350 5.394833 4.884553 3.230625 2.715244 3.761594 5.368296 2.839273 2.188238 3.007627 4.283886 2.955569 1.093262 4.304151 6.502874 7.284804 4.959514 8.750597 4.812875 4.266969 6.312522 6.470689 5.643423 9.694434 10.503565 3.169374 2.553281 3.088827 3.438017 2.441750 0.000000 5.831324 6.558929 4.895144 4.953401 4.013466 5.030583 6.351100 3.494787 2.170396 4.323125 4.699812 4.495390 1.092211 5.327814 7.077655 7.683631 5.600216 9.092752 5.836073 5.459528 6.991616 7.430748 6.555083 9.926184 10.542356 3.737342 2.513441 2.504787 4.980560 3.591158 1.764959 0.000000 5.117809 6.324477 4.664607 4.075156 3.319350 3.569430 4.628305 2.794341 2.177050 4.189969 4.187501 3.441290 1.094425 5.323608 6.454586 6.877184 5.894467 8.374967 4.335985 3.844226 7.165704 7.332610 4.884330 9.084571 9.803998 2.554892 3.086056 2.531805 4.761030 3.864901 1.764162 1.765863 0.000000 2.018066 3.362689 3.694924 6.119643 4.477116 5.337044 6.853639 4.382348 5.656880 4.835933 3.205178 5.234040 6.906286 3.984913 1.090373 2.175869 4.211200 2.814216 4.605595 6.629779 3.740274 3.182458 5.714560 4.190304 5.317717 4.706188 5.718378 5.876339 5.355818 5.701259 7.015764 7.791838 7.128965 0.000000 2.077131 3.730698 2.441888 6.612923 4.546247 5.866336 7.498768 4.013144 4.917282 4.783240 2.530252 5.632090 6.362397 3.814556 1.090873 2.174834 3.524433 2.796290 5.267907 7.188425 3.199985 3.346677 6.421279 4.208514 5.008275 4.507909 4.824834 4.925412 5.582848 5.373169 6.661095 7.076105 6.715679 1.777165 0.000000 2.703358 5.626790 2.730216 7.117782 5.151538 5.599000 6.581464 4.187169 5.120307 5.998552 2.915261 5.945524 6.415155 5.557541 2.145064 1.092825 5.537838 2.165569 4.616839 6.665537 5.587970 5.634481 5.365961 2.789005 3.537942 4.075456 5.500110 4.765391 6.827171 6.538535 6.976030 7.142298 6.385174 3.065561 2.507894 0.000000 2.672376 5.396362 3.895500 6.684772 5.109505 5.070165 5.867465 4.559692 5.847846 6.054068 3.528476 5.593478 6.972012 5.683125 2.145909 1.095581 5.999725 2.172130 3.876100 6.088627 5.910511 5.538059 4.529614 2.747896 3.948171 4.316184 6.308206 5.754600 6.657678 6.822948 7.333403 7.867071 6.838687 2.498531 3.067053 1.764868 0.000000 4.056550 3.271640 3.402811 5.740043 3.886107 6.221073 8.344176 3.766665 3.610388 3.026681 3.445646 5.202118 4.746887 2.178453 4.587538 5.870406 1.078235 6.775706 6.524919 7.464836 2.256683 3.277762 7.837226 8.115614 8.776656 4.840983 2.686211 4.085039 3.892617 2.829068 4.751159 5.083683 5.659092 4.990561 3.997649 5.802425 6.527007 0.000000 4.072692 5.885075 5.062270 8.456272 6.785591 7.247350 8.266916 6.361252 7.536462 7.311947 5.008565 7.475553 8.859962 6.455328 2.728680 2.161061 6.427714 1.098612 6.178648 8.386260 5.783398 5.442085 6.938448 2.132211 3.215271 6.438287 7.691779 7.445116 7.894139 8.103021 9.168873 9.684736 8.940354 2.565835 3.083922 3.064417 2.526957 7.041128 0.000000 4.126615 6.156913 4.261275 8.828767 6.847549 7.635643 8.778782 6.122472 7.010101 7.309894 4.626624 7.765062 8.447030 6.401134 2.775539 2.168353 6.062778 1.095291 6.669040 8.815351 5.528625 5.612002 7.499682 2.138832 2.642217 6.288983 7.077838 6.725678 8.081784 7.908331 8.909314 9.124178 8.607410 3.173787 2.597252 2.498844 3.074363 6.435328 1.761773 0.000000 2.327552 4.452612 4.010053 3.941051 2.922411 2.160478 3.323726 2.895716 4.379391 4.205500 2.961853 2.878721 5.015511 4.532284 3.327580 3.523824 5.409347 4.956642 1.075514 3.244334 5.845861 5.296816 2.243130 5.666000 6.801593 2.423043 5.050786 4.708570 4.577973 5.010353 5.109895 6.068160 4.755806 3.544775 4.260913 3.742720 2.933848 5.952436 5.144753 5.650922 0.000000 5.904143 6.649963 6.856391 2.712356 3.971090 2.146210 2.136257 4.549054 5.174509 5.032884 5.834687 2.738054 4.463199 6.313822 7.260279 7.644269 7.470163 9.135838 3.247562 1.078279 8.422367 7.938831 3.197910 9.768441 10.809707 4.000649 5.974401 5.818730 4.865958 5.353138 4.070637 5.340090 3.847426 7.469136 7.970247 7.601965 7.103317 7.764605 9.356512 9.745038 4.219496 0.000000 4.516418 3.274370 4.531265 7.277343 5.520693 7.605582 9.679411 5.543683 5.935677 4.743424 4.613299 6.732879 7.221382 3.288096 4.245407 5.603262 2.258179 5.949642 7.556018 8.970208 1.078220 2.180399 8.893608 7.420073 8.077561 6.495163 5.221361 6.281861 5.335876 5.050691 7.195904 7.708655 7.992672 4.225511 3.453930 5.911214 6.384911 2.743349 5.892209 5.456445 6.705569 9.450591 0.000000 4.082795 2.073882 5.372975 6.269774 5.079585 6.649855 8.608084 5.618179 6.573430 4.481673 4.865684 5.884346 7.666471 3.191634 3.873759 5.291496 3.300362 5.701593 6.521996 7.972629 2.241373 1.077117 7.802723 7.169610 8.167775 6.375404 6.173343 7.143966 4.639376 5.275367 7.411999 8.439796 8.233813 3.201732 3.748191 6.003236 5.676011 4.331487 5.241022 5.666989 5.678096 8.501611 2.744150 0.000000 4.969247 7.148284 6.226047 5.440398 5.208166 3.248186 2.152265 5.062475 6.251309 6.626505 5.383855 4.626528 6.444981 7.213242 5.714637 5.290911 8.120944 6.515842 2.197677 3.165111 8.605413 8.027569 1.078914 6.631448 7.656591 4.140085 7.172142 6.376577 6.852789 7.300959 6.629652 7.417138 5.741644 5.936524 6.699093 5.332629 4.369604 8.570238 6.766450 7.403911 2.763336 4.184043 9.442072 8.315690 0.000000 5.202982 7.748443 5.922524 9.295395 7.739639 7.557964 7.928668 7.067541 8.204594 8.644537 5.917811 8.209560 9.373878 8.125051 4.255120 2.861239 8.228360 2.205370 6.253777 8.412517 7.892679 7.598641 6.552876 1.089361 2.090482 6.759024 8.645075 7.897990 9.266269 9.381173 9.851412 10.184674 9.174960 4.457758 4.818625 3.219505 2.643151 8.699124 2.542508 3.090392 5.441075 9.470905 8.099472 7.534355 6.029216 0.000000 6.882838 9.501399 6.884464 11.242062 9.450159 9.479009 9.825086 8.517590 9.364832 10.297628 7.267584 10.089102 10.610215 9.695035 5.849766 4.460563 9.517553 3.503315 8.230074 10.318157 9.175294 9.177213 8.499419 2.112074 1.084184 8.244551 9.742910 8.817688 11.064116 10.878419 11.259751 11.253269 10.438501 6.273344 6.044741 4.359477 4.658121 9.786448 4.123610 3.723535 7.449898 11.354045 9.158523 9.191224 7.956009 2.430800 0.000000 6.154578 8.535132 5.852967 10.781167 8.787622 9.275363 10.021249 7.827027 8.547224 9.426658 6.424539 9.637221 9.925897 8.653936 4.989850 3.880107 8.265131 2.780093 8.172498 10.287342 7.849873 8.041259 8.717094 2.112262 1.086188 7.777702 8.742198 8.004657 10.262230 9.932834 10.567933 10.501024 9.937001 5.496629 4.875683 3.733568 4.495783 8.464987 3.532631 2.451282 7.279181 11.267863 7.690752 8.115560 8.387387 3.070101 1.848757 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2497918 0.1676905 0.1243656 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= 1.52D-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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.25850162392 -1165.25850162 1 1.160495437031e+03 -7.338008317941e+03 2.701315039313e+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 5.1186 242.22 0.0246 0.000 91 93 0.14546 92 93 0.64314 92 94 -0.14940 -1165.07039719 2 Singlet-A 5.2108 237.94 0.0918 0.000 91 93 0.64587 92 93 -0.19192 3 Singlet-A 5.3281 232.70 0.0272 0.000 91 93 0.10563 91 94 0.19645 92 93 0.15980 92 94 0.63052 4 Singlet-A 5.3530 231.62 0.0302 0.000 91 94 0.61920 91 95 -0.14342 91 97 0.11648 92 94 -0.22009 5 Singlet-A 5.4305 228.31 0.0040 0.000 84 94 -0.12497 85 94 0.12760 90 93 0.37405 90 94 0.45433 90 95 -0.12402 90 97 0.15680 6 Singlet-A 5.6067 221.13 0.0209 0.000 88 93 0.56684 88 94 -0.25140 90 93 -0.21433 90 94 0.15456 7 Singlet-A 5.6416 219.77 0.0335 0.000 84 93 0.20236 85 94 -0.10170 87 93 -0.19154 87 94 0.10303 88 93 0.17596 88 94 -0.12329 90 93 0.42869 90 94 -0.28999 91 93 0.11792 8 Singlet-A 5.8057 213.56 0.0293 0.000 91 95 0.44407 91 96 0.13074 91 97 0.46080 91 99 0.17419 9 Singlet-A 5.8374 212.39 0.0051 0.000 92 94 0.10468 92 95 0.64613 92 96 0.14298 92 99 -0.15822 10 Singlet-A 5.8979 210.22 0.0732 0.000 85 93 -0.11664 87 93 0.44018 87 94 -0.19378 90 93 0.24011 90 95 0.14920 90 97 -0.10015 91 95 -0.12155 91 97 0.25151 PT25873.700S Sun Jan 23 10:45:43 2022 GINC-ESTREMERA PAULAPLA 23-Jan-2022 0 Electronic spectrum pefurazoate CONF890 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2585016 RMSD=7.651e-09 PG=C01 [X(C18H23N3O4)] 0 -0.0511265043 -1.0365330605 0.0150213849 0 -2.4042854807 -0.2049905149 -1.8337186593 0 -0.7177128439 -0.9232146621 2.1678432274 0 0.0941094471 3.3162774186 -1.8010352805 0 -0.4380149196 1.6762387147 -0.290056081 0 1.8183691381 2.138020915 -0.8764134219 0 4.0039777933 2.5564869211 -0.881120062 0 -0.0960702482 1.1218402953 1.0305106884 0 -0.7418355417 1.8940040812 2.1934259771 0 -1.8721657383 1.8312629158 -0.6154442337 0 -0.3566208346 -0.3873258079 1.1495268882 0 0.4299046602 2.4378243928 -1.0329833407 0 -0.3766754956 3.3791453516 2.1759042763 0 -2.5942498251 0.5342911206 -0.698856239 0 -0.2012120148 -2.4811678911 0.0210299192 0 1.0297470349 -3.1585617401 0.6047154915 0 -3.4328434007 -0.1270204958 0.1456446947 0 0.8961116953 -4.6910053329 0.5735814877 0 2.4593636014 0.905087948 -0.7618164457 0 2.8150649138 3.0893262841 -0.9640098612 0 -3.7809181468 -1.3573467613 -0.5032239749 0 -3.1293420114 -1.3492158578 -1.6958573761 0 3.7934456123 1.1934981833 -0.7663229774 0 2.1315309023 -5.3812686544 1.0787769972 0 2.1838171205 -6.17411027 2.1462023145 0 0.9851405254 1.2180829909 1.1447819999 0 -1.8262873693 1.7572665106 2.1795754511 0 -0.400291569 1.4249093702 3.1178280947 0 -1.9226359263 2.3509073858 -1.5702806463 0 -2.3632741046 2.4672826704 0.1246031232 0 -0.7331475074 3.878254324 1.2708964305 0 -0.814829434 3.8937294924 3.0338959241 0 0.7079197325 3.5178589486 2.2225826391 0 -0.3449620016 -2.7385386604 -1.0287359762 0 -1.1035541345 -2.7363825372 0.5783888771 0 1.1689598959 -2.8235364166 1.6355616546 0 1.9129602367 -2.8485875528 0.035375279 0 -3.7498202946 0.2108015527 1.1192937711 0 0.7022347764 -5.0107178971 -0.4594455578 0 0.0292789418 -4.9977885588 1.1686843997 0 1.9044664491 -0.0155733743 -0.7271337959 0 2.5782754983 4.1345811209 -1.0825815978 0 -4.4296665844 -2.1342267383 -0.1315509546 0 -3.0881626508 -2.0373452256 -2.5234828637 0 4.6189143813 0.5014564279 -0.7052003823 0 3.0437353845 -5.1889620265 0.5152085994 0 3.1102974329 -6.6375132179 2.4661201603 0 1.2987872326 -6.3881386258 2.7384162451 Gaussian 16 23-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/CONF890/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 CONF890 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 2310.9964388391 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 -0.0570988661 0.000000 3.105907 0.000000 2.256506 4.401462 0.000000 4.718698 4.317681 5.863817 0.000000 2.757152 3.128600 3.588406 2.292584 0.000000 3.790444 4.923103 5.007032 2.283919 2.376621 0.000000 5.491515 7.042659 6.610512 4.087860 4.566781 2.225314 0.000000 2.385752 3.910518 2.421201 3.587391 1.472474 2.886877 4.745834 0.000000 3.716258 4.836053 2.817438 4.321734 2.511456 4.004760 5.693370 1.538058 0.000000 3.455130 2.431804 4.082474 2.734435 1.478749 3.712446 5.926685 2.523284 3.028421 0.000000 1.342349 3.622973 1.206040 4.756643 2.517404 3.900307 5.639537 1.536110 2.538224 3.214675 0.000000 3.660719 3.957055 4.781098 1.214225 1.373040 1.429066 3.579266 2.503292 3.475404 2.416978 3.655605 0.000000 4.926826 5.747548 4.315863 4.005202 2.997435 3.959199 5.404839 2.546781 1.529475 3.524778 3.903864 3.440002 0.000000 3.073205 1.367676 3.723396 4.022626 2.473967 4.698370 6.903557 3.094645 3.693989 1.486775 3.045141 3.588954 4.612492 0.000000 1.452423 3.670778 2.702369 6.084202 4.175749 5.120646 6.623856 3.743230 4.914642 4.668431 2.383659 5.070083 6.246402 3.916358 0.000000 2.453372 5.144135 3.239407 6.970409 5.131300 5.556029 6.611773 4.446415 5.584884 5.899851 3.146202 5.861860 6.869372 5.335711 1.521450 0.000000 3.504324 2.232015 3.477808 5.299553 3.522865 5.809496 7.972563 3.671062 3.939476 2.617221 3.246334 4.784184 5.074969 1.361526 4.000123 5.414398 0.000000 3.816336 6.067293 4.397993 8.390387 6.562588 7.041920 8.018799 5.914591 6.976325 7.184506 4.519149 7.322473 8.325548 6.411353 2.528401 1.538574 6.304993 0.000000 3.267404 5.102581 4.692485 3.533870 3.035133 1.394321 2.264329 3.128843 4.467560 4.431859 3.640513 2.557639 4.774336 5.067589 4.377013 4.519343 6.050358 5.961821 0.000000 5.118229 6.233020 6.195927 2.855822 3.610202 1.380600 1.305489 4.040275 4.904053 4.865630 5.158850 2.473500 4.486676 5.988255 6.410822 6.684636 7.114252 8.159665 2.222229 0.000000 3.779265 2.234560 4.087334 6.208294 4.519191 6.611269 8.721554 4.698597 5.203770 3.717951 3.924072 5.693417 6.418797 2.241595 3.788418 5.254941 1.433837 5.843577 6.642785 7.968200 0.000000 3.535575 1.361604 4.574452 5.671731 4.286361 6.108368 8.173283 4.768641 5.598677 3.586535 4.087717 5.239209 6.702620 2.197256 3.578123 5.085704 2.230920 5.702823 6.098192 7.454678 1.359041 0.000000 4.512679 6.442591 5.782764 4.388839 4.285455 2.192070 1.383922 4.285100 5.460732 5.703390 4.836583 3.596229 5.551906 6.421975 5.484559 5.334623 7.402345 6.694570 1.364909 2.142539 7.996688 7.433332 0.000000 4.977178 7.473294 5.401713 9.385719 7.634440 7.775639 8.387802 6.874225 7.901156 8.421436 5.579908 8.276067 9.178216 7.777328 3.869251 2.525686 7.709742 1.502647 6.558471 8.740205 7.324734 7.185599 7.028080 0.000000 5.994298 8.515917 5.999271 10.488805 8.627708 8.852191 9.418120 7.724866 8.582316 9.389552 6.397973 9.346061 9.890485 8.713606 4.882883 3.577931 8.492138 2.516132 7.658169 9.791994 8.111642 8.140681 8.084266 1.330687 0.000000 2.726445 4.731259 2.920876 3.724808 2.072206 2.371874 3.874143 1.091484 2.130486 3.411537 2.092291 2.557092 2.754623 4.083945 4.044095 4.410066 4.725057 5.937299 2.430312 3.361127 5.662515 5.620429 3.396985 6.698508 7.555408 0.000000 3.954972 4.504560 2.900699 4.686545 2.834245 4.771537 6.633144 2.172042 1.093126 2.796375 2.796461 3.984231 2.175288 3.220373 5.026382 5.899363 3.204440 7.181287 5.267333 5.761828 4.551792 5.134897 6.370051 8.236186 8.887564 3.043952 0.000000 3.975931 5.584835 2.552825 5.293101 3.417348 4.624386 6.055546 2.131032 1.091431 4.033467 2.675876 4.352523 2.169520 4.491518 4.988710 5.419313 4.520921 6.749686 4.847627 5.456208 5.681690 6.189916 5.720805 7.542673 8.084972 2.419733 1.739035 0.000000 4.182162 2.614192 5.113246 2.247765 2.073223 3.810760 5.970088 3.407501 3.970962 1.088251 4.165054 2.414682 4.181049 2.123803 5.370710 6.618264 3.371239 7.882260 4.684648 4.833077 4.282870 3.893947 5.887235 9.123613 10.166176 4.136426 3.797777 5.015313 0.000000 4.199376 3.313269 4.286977 3.235368 2.122337 4.312376 6.446808 2.787669 2.690305 1.092419 3.636745 3.023693 2.997650 2.113739 5.401148 6.587353 2.806213 7.878215 5.146263 5.327965 4.126945 4.297278 6.349919 9.094695 9.971789 3.716604 2.239506 3.728168 1.755089 0.000000 5.118350 5.394833 4.884553 3.230625 2.715244 3.761594 5.368296 2.839273 2.188238 3.007627 4.283886 2.955569 1.093262 4.304151 6.502874 7.284804 4.959514 8.750597 4.812875 4.266969 6.312522 6.470689 5.643423 9.694434 10.503565 3.169374 2.553281 3.088827 3.438017 2.441750 0.000000 5.831324 6.558929 4.895144 4.953401 4.013466 5.030583 6.351100 3.494787 2.170396 4.323125 4.699812 4.495390 1.092211 5.327814 7.077655 7.683631 5.600216 9.092752 5.836073 5.459528 6.991616 7.430748 6.555083 9.926184 10.542356 3.737342 2.513441 2.504787 4.980560 3.591158 1.764959 0.000000 5.117809 6.324477 4.664607 4.075156 3.319350 3.569430 4.628305 2.794341 2.177050 4.189969 4.187501 3.441290 1.094425 5.323608 6.454586 6.877184 5.894467 8.374967 4.335985 3.844226 7.165704 7.332610 4.884330 9.084571 9.803998 2.554892 3.086056 2.531805 4.761030 3.864901 1.764162 1.765863 0.000000 2.018066 3.362689 3.694924 6.119643 4.477116 5.337044 6.853639 4.382348 5.656880 4.835933 3.205178 5.234040 6.906286 3.984913 1.090373 2.175869 4.211200 2.814216 4.605595 6.629779 3.740274 3.182458 5.714560 4.190304 5.317717 4.706188 5.718378 5.876339 5.355818 5.701259 7.015764 7.791838 7.128965 0.000000 2.077131 3.730698 2.441888 6.612923 4.546247 5.866336 7.498768 4.013144 4.917282 4.783240 2.530252 5.632090 6.362397 3.814556 1.090873 2.174834 3.524433 2.796290 5.267907 7.188425 3.199985 3.346677 6.421279 4.208514 5.008275 4.507909 4.824834 4.925412 5.582848 5.373169 6.661095 7.076105 6.715679 1.777165 0.000000 2.703358 5.626790 2.730216 7.117782 5.151538 5.599000 6.581464 4.187169 5.120307 5.998552 2.915261 5.945524 6.415155 5.557541 2.145064 1.092825 5.537838 2.165569 4.616839 6.665537 5.587970 5.634481 5.365961 2.789005 3.537942 4.075456 5.500110 4.765391 6.827171 6.538535 6.976030 7.142298 6.385174 3.065561 2.507894 0.000000 2.672376 5.396362 3.895500 6.684772 5.109505 5.070165 5.867465 4.559692 5.847846 6.054068 3.528476 5.593478 6.972012 5.683125 2.145909 1.095581 5.999725 2.172130 3.876100 6.088627 5.910511 5.538059 4.529614 2.747896 3.948171 4.316184 6.308206 5.754600 6.657678 6.822948 7.333403 7.867071 6.838687 2.498531 3.067053 1.764868 0.000000 4.056550 3.271640 3.402811 5.740043 3.886107 6.221073 8.344176 3.766665 3.610388 3.026681 3.445646 5.202118 4.746887 2.178453 4.587538 5.870406 1.078235 6.775706 6.524919 7.464836 2.256683 3.277762 7.837226 8.115614 8.776656 4.840983 2.686211 4.085039 3.892617 2.829068 4.751159 5.083683 5.659092 4.990561 3.997649 5.802425 6.527007 0.000000 4.072692 5.885075 5.062270 8.456272 6.785591 7.247350 8.266916 6.361252 7.536462 7.311947 5.008565 7.475553 8.859962 6.455328 2.728680 2.161061 6.427714 1.098612 6.178648 8.386260 5.783398 5.442085 6.938448 2.132211 3.215271 6.438287 7.691779 7.445116 7.894139 8.103021 9.168873 9.684736 8.940354 2.565835 3.083922 3.064417 2.526957 7.041128 0.000000 4.126615 6.156913 4.261275 8.828767 6.847549 7.635643 8.778782 6.122472 7.010101 7.309894 4.626624 7.765062 8.447030 6.401134 2.775539 2.168353 6.062778 1.095291 6.669040 8.815351 5.528625 5.612002 7.499682 2.138832 2.642217 6.288983 7.077838 6.725678 8.081784 7.908331 8.909314 9.124178 8.607410 3.173787 2.597252 2.498844 3.074363 6.435328 1.761773 0.000000 2.327552 4.452612 4.010053 3.941051 2.922411 2.160478 3.323726 2.895716 4.379391 4.205500 2.961853 2.878721 5.015511 4.532284 3.327580 3.523824 5.409347 4.956642 1.075514 3.244334 5.845861 5.296816 2.243130 5.666000 6.801593 2.423043 5.050786 4.708570 4.577973 5.010353 5.109895 6.068160 4.755806 3.544775 4.260913 3.742720 2.933848 5.952436 5.144753 5.650922 0.000000 5.904143 6.649963 6.856391 2.712356 3.971090 2.146210 2.136257 4.549054 5.174509 5.032884 5.834687 2.738054 4.463199 6.313822 7.260279 7.644269 7.470163 9.135838 3.247562 1.078279 8.422367 7.938831 3.197910 9.768441 10.809707 4.000649 5.974401 5.818730 4.865958 5.353138 4.070637 5.340090 3.847426 7.469136 7.970247 7.601965 7.103317 7.764605 9.356512 9.745038 4.219496 0.000000 4.516418 3.274370 4.531265 7.277343 5.520693 7.605582 9.679411 5.543683 5.935677 4.743424 4.613299 6.732879 7.221382 3.288096 4.245407 5.603262 2.258179 5.949642 7.556018 8.970208 1.078220 2.180399 8.893608 7.420073 8.077561 6.495163 5.221361 6.281861 5.335876 5.050691 7.195904 7.708655 7.992672 4.225511 3.453930 5.911214 6.384911 2.743349 5.892209 5.456445 6.705569 9.450591 0.000000 4.082795 2.073882 5.372975 6.269774 5.079585 6.649855 8.608084 5.618179 6.573430 4.481673 4.865684 5.884346 7.666471 3.191634 3.873759 5.291496 3.300362 5.701593 6.521996 7.972629 2.241373 1.077117 7.802723 7.169610 8.167775 6.375404 6.173343 7.143966 4.639376 5.275367 7.411999 8.439796 8.233813 3.201732 3.748191 6.003236 5.676011 4.331487 5.241022 5.666989 5.678096 8.501611 2.744150 0.000000 4.969247 7.148284 6.226047 5.440398 5.208166 3.248186 2.152265 5.062475 6.251309 6.626505 5.383855 4.626528 6.444981 7.213242 5.714637 5.290911 8.120944 6.515842 2.197677 3.165111 8.605413 8.027569 1.078914 6.631448 7.656591 4.140085 7.172142 6.376577 6.852789 7.300959 6.629652 7.417138 5.741644 5.936524 6.699093 5.332629 4.369604 8.570238 6.766450 7.403911 2.763336 4.184043 9.442072 8.315690 0.000000 5.202982 7.748443 5.922524 9.295395 7.739639 7.557964 7.928668 7.067541 8.204594 8.644537 5.917811 8.209560 9.373878 8.125051 4.255120 2.861239 8.228360 2.205370 6.253777 8.412517 7.892679 7.598641 6.552876 1.089361 2.090482 6.759024 8.645075 7.897990 9.266269 9.381173 9.851412 10.184674 9.174960 4.457758 4.818625 3.219505 2.643151 8.699124 2.542508 3.090392 5.441075 9.470905 8.099472 7.534355 6.029216 0.000000 6.882838 9.501399 6.884464 11.242062 9.450159 9.479009 9.825086 8.517590 9.364832 10.297628 7.267584 10.089102 10.610215 9.695035 5.849766 4.460563 9.517553 3.503315 8.230074 10.318157 9.175294 9.177213 8.499419 2.112074 1.084184 8.244551 9.742910 8.817688 11.064116 10.878419 11.259751 11.253269 10.438501 6.273344 6.044741 4.359477 4.658121 9.786448 4.123610 3.723535 7.449898 11.354045 9.158523 9.191224 7.956009 2.430800 0.000000 6.154578 8.535132 5.852967 10.781167 8.787622 9.275363 10.021249 7.827027 8.547224 9.426658 6.424539 9.637221 9.925897 8.653936 4.989850 3.880107 8.265131 2.780093 8.172498 10.287342 7.849873 8.041259 8.717094 2.112262 1.086188 7.777702 8.742198 8.004657 10.262230 9.932834 10.567933 10.501024 9.937001 5.496629 4.875683 3.733568 4.495783 8.464987 3.532631 2.451282 7.279181 11.267863 7.690752 8.115560 8.387387 3.070101 1.848757 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2497918 0.1676905 0.1243656 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= 1.90D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 7.66D-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= 1306 1306 1306 1306 1306 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26480393184 -1165.33907403872 -0.074270106880 -1165.33901849063 0.000055548095 -1165.33937781692 -0.000359326296 -1165.33946087638 -0.000083059459 -1165.33946877690 -0.000007900520 -1165.33946947689 -0.000000699994 -1165.33946953572 -0.000000058823 -1165.33946954604 -0.000000010320 -1165.33946954691 -0.000000000875 -1165.33946954711 -0.000000000198 -1165.33946954652 0.000000000587 -1165.33946955 12 1.160141241876e+03 -7.338110385849e+03 2.701690334454e+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. PT22299.100S Sun Jan 23 11:32:16 2022 GINC-ESTREMERA PAULAPLA 23-Jan-2022 0 Single Point pefurazoate CONF890 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3394695 RMSD=2.470e-09 Dipole=-1.3525094,-1.3534769,0.624109 Quadrupole=-1.4075158,2.9857718,-1.578256,-7.0425129,2.0569432,11.3014725 PG=C01 [X(C18H23N3O4)] 0 -0.0511265043 -1.0365330605 0.0150213849 0 -2.4042854807 -0.2049905149 -1.8337186593 0 -0.7177128439 -0.9232146621 2.1678432274 0 0.0941094471 3.3162774186 -1.8010352805 0 -0.4380149196 1.6762387147 -0.290056081 0 1.8183691381 2.138020915 -0.8764134219 0 4.0039777933 2.5564869211 -0.881120062 0 -0.0960702482 1.1218402953 1.0305106884 0 -0.7418355417 1.8940040812 2.1934259771 0 -1.8721657383 1.8312629158 -0.6154442337 0 -0.3566208346 -0.3873258079 1.1495268882 0 0.4299046602 2.4378243928 -1.0329833407 0 -0.3766754956 3.3791453516 2.1759042763 0 -2.5942498251 0.5342911206 -0.698856239 0 -0.2012120148 -2.4811678911 0.0210299192 0 1.0297470349 -3.1585617401 0.6047154915 0 -3.4328434007 -0.1270204958 0.1456446947 0 0.8961116953 -4.6910053329 0.5735814877 0 2.4593636014 0.905087948 -0.7618164457 0 2.8150649138 3.0893262841 -0.9640098612 0 -3.7809181468 -1.3573467613 -0.5032239749 0 -3.1293420114 -1.3492158578 -1.6958573761 0 3.7934456123 1.1934981833 -0.7663229774 0 2.1315309023 -5.3812686544 1.0787769972 0 2.1838171205 -6.17411027 2.1462023145 0 0.9851405254 1.2180829909 1.1447819999 0 -1.8262873693 1.7572665106 2.1795754511 0 -0.400291569 1.4249093702 3.1178280947 0 -1.9226359263 2.3509073858 -1.5702806463 0 -2.3632741046 2.4672826704 0.1246031232 0 -0.7331475074 3.878254324 1.2708964305 0 -0.814829434 3.8937294924 3.0338959241 0 0.7079197325 3.5178589486 2.2225826391 0 -0.3449620016 -2.7385386604 -1.0287359762 0 -1.1035541345 -2.7363825372 0.5783888771 0 1.1689598959 -2.8235364166 1.6355616546 0 1.9129602367 -2.8485875528 0.035375279 0 -3.7498202946 0.2108015527 1.1192937711 0 0.7022347764 -5.0107178971 -0.4594455578 0 0.0292789418 -4.9977885588 1.1686843997 0 1.9044664491 -0.0155733743 -0.7271337959 0 2.5782754983 4.1345811209 -1.0825815978 0 -4.4296665844 -2.1342267383 -0.1315509546 0 -3.0881626508 -2.0373452256 -2.5234828637 0 4.6189143813 0.5014564279 -0.7052003823 0 3.0437353845 -5.1889620265 0.5152085994 0 3.1102974329 -6.6375132179 2.4661201603 0 1.2987872326 -6.3881386258 2.7384162451