Gaussian 16 GINC-ESTREMERA PAULAPLA Optimization pefurazoate CONF39 gas EM64L-G16RevC.01 21-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-3045864/Gau-40221.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3045864/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF39/opt-b3lyp #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 CONF39 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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 1.3284 1.4274 1.3519 1.3418 1.1985 1.2041 1.4652 1.4624 1.3664 1.4139 1.3782 1.3641 1.2961 1.3687 1.5245 1.5303 1.0923 1.5233 1.0935 1.0906 1.4901 1.0879 1.0903 1.0877 1.0915 1.0895 1.3563 1.5184 1.0905 1.0914 1.5273 1.0931 1.0936 1.4245 1.0771 1.501 1.0957 1.0932 1.3589 1.0765 1.0783 1.3537 1.0771 1.077 1.0782 1.3275 1.0861 1.0818 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 119.4352 107.7371 116.5576 120.8934 115.4063 129.1193 124.243 106.5697 105.6264 112.8674 110.7563 107.9722 113.0569 107.1264 104.5172 112.4407 107.6474 111.0412 108.9506 109.5214 107.0572 114.5573 107.7201 108.1048 109.9937 109.4731 106.6799 125.2551 109.4786 125.2265 125.1428 119.7158 115.0793 111.7679 111.3634 110.3551 107.9807 107.656 107.5405 117.2308 109.7018 133.0253 112.2669 105.2011 110.091 110.0248 111.1002 107.908 115.3804 110.13 105.899 110.8668 108.4311 105.5344 106.2666 125.7253 128.0061 117.4461 108.6426 109.3555 106.9041 108.8103 104.9493 105.1947 122.482 132.2512 111.9009 121.758 126.3345 105.9124 127.5736 126.5129 110.3779 116.6658 132.9561 110.6952 121.5788 127.722 127.8809 114.1733 117.8838 120.6448 123.6046 115.7455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 -0.7878 177.0123 -96.494 143.8566 27.8376 -177.264 0.6831 -0.5589 179.6177 -53.2389 74.6689 -171.4551 157.667 -74.4253 39.4507 -62.5408 174.7315 59.8032 88.2535 -34.4742 -149.4026 142.155 -40.7321 -7.2728 169.84 138.9563 -38.3254 -37.6319 145.0864 -177.5175 -0.2576 -0.4597 176.8003 178.3029 -2.573 1.0641 -179.8118 -1.1866 179.738 0.8761 -178.4439 -160.0199 -40.0133 76.8706 73.2869 -166.7065 -49.8226 -41.3102 78.6964 -164.4198 52.8164 -129.3827 -179.3791 -1.5782 -63.223 114.5779 -63.13 57.7421 177.1018 177.6212 -61.5067 57.853 60.8271 -178.3009 -58.9411 105.5486 -71.8072 -132.9612 49.6829 -16.0495 166.5946 -0.5372 179.9397 176.9656 -2.5575 66.5636 -59.8629 -173.5032 -176.6415 56.932 -56.7082 -57.2068 176.3667 62.7265 -81.0607 157.5392 43.5184 44.99 -76.4101 169.5691 160.4037 39.0036 -75.0172 0.1912 179.8171 179.6999 -0.6742 -17.2196 165.733 105.0776 -71.9698 -142.071 40.8816 -0.2404 179.0271 -177.1174 2.1501 0.225 -179.9906 -179.4061 0.3783 -176.6871 2.4615 0.2653 179.4139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2460.0533926889 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= 1.42D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 17 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00401 0.00466 0.00502 0.00668 0.00818 0.00862 0.00887 0.01205 0.01547 0.01689 0.01761 0.01853 0.01991 0.02092 0.02235 0.02273 0.02303 0.02369 0.02444 0.02463 0.02564 0.02636 0.02646 0.03022 0.03049 0.03248 0.03421 0.03816 0.04116 0.04220 0.04679 0.04833 0.04848 0.04951 0.05057 0.05280 0.05431 0.05501 0.05577 0.05675 0.05709 0.06010 0.06863 0.07115 0.08210 0.08769 0.09999 0.10184 0.10372 0.11616 0.12151 0.12734 0.13495 0.13523 0.14924 0.15664 0.15801 0.15976 0.15991 0.15997 0.15999 0.16000 0.16006 0.16015 0.16017 0.16063 0.16234 0.19656 0.20075 0.21597 0.21822 0.22203 0.22339 0.22717 0.23079 0.23373 0.23852 0.24111 0.24580 0.24774 0.25037 0.25259 0.25994 0.27137 0.28262 0.29487 0.29917 0.29997 0.30296 0.30738 0.30915 0.32539 0.33036 0.34087 0.34233 0.34343 0.34431 0.34468 0.34503 0.34657 0.34680 0.34757 0.34813 0.34854 0.34869 0.35044 0.35252 0.35281 0.35596 0.35789 0.35970 0.36203 0.36234 0.36341 0.36363 0.36365 0.36483 0.38201 0.39956 0.42373 0.44111 0.44884 0.46590 0.46943 0.47768 0.48183 0.50866 0.52140 0.53316 0.53839 0.55309 0.59767 0.60031 0.64605 0.98101 1.04750 1.11979 -2.45469110e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.53800 2.73938 2.59200 2.57065 2.27653 2.29253 2.80059 2.79923 2.60000 2.69883 2.62938 2.60170 2.47023 2.61412 2.89353 2.91167 2.05836 2.89573 2.06868 2.06383 2.81952 2.05587 2.05886 2.06078 2.06825 2.06475 2.57284 2.88013 2.06142 2.06188 2.90666 2.06740 2.07093 2.70724 2.03706 2.85167 2.07462 2.07184 2.58036 2.03374 2.03711 2.57061 2.03804 2.03457 2.03857 2.51573 2.05803 2.04840 2.04676 2.06881 1.87130 2.03917 2.11039 2.00192 2.26122 2.16190 1.85837 1.84289 1.96927 1.93790 1.87669 1.96257 1.89317 1.81505 1.95946 1.87829 1.91408 1.91522 1.91438 1.88047 1.99683 1.86288 1.88655 1.92151 1.90358 1.88939 2.18523 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0.00001 -0.00004 -0.00011 -0.00002 -0.00007 0.00000 0.00004 0.00004 0.00002 0.00006 0.00006 -0.00006 -0.00006 -0.00010 -0.00010 0.00002 0.00002 0.00001 0.00001 -0.00007 -0.00004 -0.00007 -0.00003 0.00006 0.00004 0.00005 0.00003 -0.00001 0.00001 -0.00004 0.00000 0.00002 0.00001 0.00000 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 -0.00014 -0.00023 -0.00008 -0.00017 -0.00008 -0.00017 -0.00012 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00009 -0.00008 -0.00008 0.00032 0.00027 0.00027 0.00022 0.00029 0.00024 -0.00011 -0.00007 -0.00006 -0.00003 -0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00000 -0.00004 -0.00007 -0.00005 0.00006 0.00011 0.00010 0.00011 0.00015 0.00014 0.00009 0.00014 0.00013 0.00010 0.00003 0.00006 -0.00001 -0.00024 -0.00017 -0.00027 -0.00020 -0.00026 -0.00020 0.00006 0.00002 0.00003 -0.00002 -0.00006 -0.00006 0.00001 0.00002 0.00008 0.00007 0.00001 -0.00000 2.53802 2.73937 2.59200 2.57067 2.27652 2.29252 2.80060 2.79925 2.59999 2.69882 2.62938 2.60171 2.47022 2.61413 2.89353 2.91166 2.05837 2.89572 2.06867 2.06383 2.81951 2.05587 2.05886 2.06078 2.06825 2.06475 2.57283 2.88013 2.06142 2.06189 2.90663 2.06741 2.07092 2.70723 2.03706 2.85169 2.07463 2.07183 2.58036 2.03375 2.03711 2.57061 2.03804 2.03457 2.03857 2.51573 2.05803 2.04840 2.04676 2.06879 1.87129 2.03920 2.11037 2.00191 2.26123 2.16189 1.85837 1.84289 1.96928 1.93790 1.87665 1.96263 1.89315 1.81503 1.95948 1.87827 1.91411 1.91521 1.91438 1.88046 1.99683 1.86285 1.88656 1.92150 1.90361 1.88940 2.18523 1.91100 2.18598 2.18070 2.08885 2.01289 1.93556 1.94049 1.92680 1.88911 1.88697 1.88310 2.03542 1.91543 2.33087 1.94918 1.82507 1.89560 1.93719 1.94660 1.90576 2.00690 1.91565 1.84945 1.93356 1.89707 1.85296 1.85851 2.18185 2.24261 2.05516 1.89741 1.90429 1.86457 1.89158 1.83880 1.83874 2.12625 2.31719 1.95228 2.11303 2.21779 1.85410 2.22530 2.20378 1.92542 2.02555 2.33221 1.93226 2.11928 2.23158 2.23604 1.98478 2.06188 2.10871 2.14923 2.02524 0.00984 3.10611 -1.71617 2.47071 0.43772 -3.08480 0.00647 -0.00521 3.13421 -0.92092 1.30067 -3.00771 2.77760 -1.28400 0.69080 -1.08203 3.07127 1.04229 1.53694 -0.59294 -2.62192 2.47695 -0.70672 -0.11879 2.98072 2.43707 -0.66482 -0.63322 2.54807 -3.08816 0.01109 -0.00829 3.09095 3.10326 -0.05102 0.01898 -3.13531 -0.02107 3.13415 0.01549 -3.11558 -2.80911 -0.69981 1.34118 1.26561 -2.90827 -0.86728 -0.73188 1.37742 -2.86476 0.92409 -2.26284 -3.13387 -0.03762 -1.08932 2.00693 -1.06948 1.03329 3.12267 3.12582 -1.05459 1.03479 1.06325 -3.11716 -1.02778 1.82257 -1.25366 -2.36310 0.84385 -0.29238 2.91457 -0.00518 -3.12628 3.07433 -0.04677 1.13562 -1.05808 -3.05187 -3.11841 0.97107 -1.02271 -0.98911 3.10038 1.10660 -1.46807 2.69313 0.69632 0.71633 -1.40565 2.88072 2.74588 0.62390 -1.37292 0.00193 3.13986 3.12208 -0.02318 -0.14062 3.03526 1.99817 -1.10913 -2.31136 0.86452 -0.00414 3.12608 -3.09671 0.03351 0.00204 -3.13686 -3.13595 0.00833 -3.09924 0.04058 0.00675 -3.13661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000908 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.215591e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3431 1.4496 1.3716 1.3603 1.2047 1.2132 1.482 1.4813 1.3759 1.4282 1.3914 1.3768 1.3072 1.3833 1.5312 1.5408 1.0892 1.5324 1.0947 1.0921 1.492 1.0879 1.0895 1.0905 1.0945 1.0926 1.3615 1.5241 1.0909 1.0911 1.5381 1.094 1.0959 1.4326 1.078 1.509 1.0978 1.0964 1.3655 1.0762 1.078 1.3603 1.0785 1.0766 1.0788 1.3313 1.0891 1.084 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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108.3784 105.355 105.3523 121.8256 132.7646 111.8575 121.0675 127.0704 106.2324 127.4998 126.2675 110.3184 116.0566 133.6249 110.7101 121.4266 127.8602 128.1146 113.7201 118.1378 120.8205 123.1419 116.0376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 0.5592 177.9677 -98.3441 141.5449 25.0638 -176.7481 0.3669 -0.2988 179.5776 -52.7598 74.5226 -172.3267 159.1508 -73.5667 39.584 -61.9962 175.969 59.7164 88.0589 -33.9759 -150.2285 141.9226 -40.4884 -6.8005 170.7885 139.6326 -38.0927 -36.2816 145.9931 -176.934 0.6377 -0.4711 177.1006 177.8006 -2.9254 1.0846 -179.6414 -1.2067 179.5726 0.8898 -178.5097 -160.9515 -40.0967 76.8441 72.5164 -166.6288 -49.6879 -41.9313 78.9235 -164.1356 52.9545 -129.6383 -179.5532 -2.1461 -62.4087 114.9984 -61.2699 59.2099 178.9224 179.1023 -60.4178 59.2947 60.9247 -178.5954 -58.8829 104.4077 -71.8448 -135.4111 48.3364 -16.7686 166.979 -0.2909 -179.1187 176.1498 -2.678 65.0661 -60.6217 -174.8586 -178.6719 55.6403 -58.5967 -56.6694 177.6428 63.4059 -84.1177 154.2991 39.8908 41.0368 -80.5463 165.0454 157.322 35.7389 -78.6694 0.1047 179.8994 178.8781 -1.3272 -8.0436 173.9172 114.5022 -63.5369 -132.4161 49.5447 -0.241 179.11 -177.4303 1.9206 0.1207 -179.7259 -179.6773 0.4761 -177.5781 2.3214 0.3861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0662643075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3.921521 0.000000 2.244725 3.111920 0.000000 3.391412 4.609054 5.025642 0.000000 2.753988 3.383808 3.471355 2.282707 0.000000 3.142824 5.561659 4.784370 2.266447 2.346024 0.000000 4.390625 7.584138 6.202652 4.088784 4.499497 2.204404 0.000000 2.337155 3.492193 2.427758 3.523003 1.465230 2.857979 4.637318 0.000000 3.695431 3.563847 2.850553 4.766062 2.491428 4.150145 5.883620 1.524536 0.000000 3.561398 2.427190 3.834078 2.711693 1.462392 3.665955 5.855702 2.490285 2.972731 0.000000 1.328388 3.210141 1.198456 3.936594 2.465387 3.593808 5.095720 1.530336 2.548253 3.138807 0.000000 2.812626 4.373289 4.293325 1.204084 1.366353 1.413911 3.550806 2.463669 3.742753 2.391664 3.140200 0.000000 4.344976 4.760003 3.185186 6.010886 3.812588 4.959182 6.272072 2.533324 1.523322 4.475501 3.184945 4.897211 0.000000 3.320944 1.351851 3.357265 3.295529 2.483980 4.520573 6.582532 3.066972 3.607383 1.490072 2.966631 3.221136 4.974504 0.000000 1.427421 4.550086 2.734514 4.380345 4.119965 4.347221 5.207102 3.696176 4.921849 4.718903 2.380305 4.060556 5.403763 4.110106 0.000000 2.446583 5.912976 3.512434 5.458235 5.157117 4.889845 5.145987 4.490842 5.660004 5.994555 3.276132 5.010043 5.780615 5.543735 1.518437 0.000000 3.323239 2.214301 3.804764 3.331379 3.326979 4.875430 6.740297 3.931661 4.752217 2.611047 3.430091 3.605295 6.015259 1.356254 3.703950 5.219388 0.000000 3.092671 6.180157 3.262642 6.374202 5.548378 5.472201 5.712513 4.516504 5.368005 6.436636 3.357828 5.689446 5.099078 6.069360 2.574158 1.527285 6.019029 0.000000 4.032054 6.285312 5.277814 3.495692 2.965348 1.378203 2.243803 3.127086 4.065588 4.347592 4.175316 2.521418 4.598714 5.403481 5.294313 5.619715 5.984935 5.890478 0.000000 3.478002 6.522183 5.456228 2.866457 3.565503 1.364077 1.296071 3.935705 5.325744 4.816305 4.295645 2.455689 5.972823 5.442796 4.342714 4.607003 5.508749 5.385440 2.198277 0.000000 3.948279 2.213076 3.838495 4.725709 4.456441 6.091497 7.866641 4.722205 5.329661 3.703453 3.897636 4.901148 6.425551 2.225080 3.947436 5.413843 1.424507 6.089146 7.147942 6.674610 0.000000 4.240063 1.341757 3.416592 5.291991 4.425950 6.388095 8.274992 4.456160 4.680300 3.568859 3.746977 5.215816 5.705565 2.175545 4.444154 5.823760 2.217896 6.177895 7.247986 7.164318 1.353687 0.000000 4.670842 7.461541 6.106783 4.369636 4.210105 2.174358 1.368723 4.229232 5.216278 5.618818 5.030245 3.563120 5.500636 6.562379 5.726781 5.734496 6.989010 6.012339 1.358911 2.123413 8.125000 8.324953 0.000000 3.231453 6.303701 3.304033 6.235894 5.108087 4.892478 5.058164 3.911235 4.617823 6.191730 3.205788 5.334977 4.105140 6.157794 3.365293 2.588218 6.398469 1.501006 4.979351 4.952912 6.682768 6.605496 5.068209 0.000000 3.197618 6.541506 3.852361 5.619233 4.636405 3.936003 3.845332 3.603257 4.476369 5.918923 3.341851 4.662014 4.096865 6.164462 3.692932 3.056611 6.469480 2.542134 3.859545 3.926528 7.022580 7.030668 3.788708 1.327543 0.000000 2.557871 4.573265 3.027325 3.789090 2.080276 2.420423 3.836371 1.092256 2.120840 3.392759 2.091161 2.615702 2.599555 4.075433 3.892701 4.356056 4.812332 4.294549 2.369818 3.384258 5.650974 5.479127 3.314916 3.421294 2.812761 0.000000 4.453476 4.081345 3.904917 4.790099 2.576099 4.169862 5.960927 2.128555 1.093505 2.985540 3.457376 3.784771 2.144338 3.982835 5.777037 6.543380 5.219686 6.329022 3.896851 5.460475 5.954568 5.329219 5.134327 5.482822 5.141648 2.547814 0.000000 3.978405 2.776337 2.709059 5.097106 2.900364 4.911314 6.767807 2.169679 1.090590 2.859936 2.738049 4.241280 2.149462 3.171437 5.053641 5.954950 4.376318 5.688015 5.017808 6.077497 4.742249 3.892210 6.203337 5.165114 5.240342 3.029856 1.756349 0.000000 4.273321 3.212270 4.860887 2.399580 2.071404 3.811712 5.983912 3.390058 3.932023 1.087945 4.085652 2.480235 5.437698 2.124267 5.386798 6.685759 2.913160 7.281095 4.563337 4.904474 4.158052 4.234571 5.808005 7.055257 6.663041 4.141853 3.743256 3.881772 0.000000 4.301439 2.497580 4.078898 3.705602 2.078021 4.350434 6.526703 2.731073 2.608481 1.090254 3.582521 3.240164 4.115832 2.119459 5.489426 6.700941 3.427067 6.936963 4.752758 5.607698 4.280292 3.809857 6.086987 6.559434 6.329398 3.657999 2.416834 2.336657 1.747335 0.000000 4.090267 4.749153 2.605498 6.336301 4.247967 5.340382 6.527067 2.830655 2.175441 4.888511 2.923012 5.269553 1.087705 5.087928 4.915299 5.169428 5.972514 4.318628 5.142856 6.200206 6.191952 5.475460 5.926306 3.448124 3.770265 2.926437 3.063391 2.512760 5.921126 4.659736 0.000000 4.537780 5.607341 3.828150 6.072631 4.017355 4.645993 5.664348 2.784640 2.173279 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1.076211 3.241953 7.308679 7.237144 2.240160 5.304588 4.243119 2.340763 3.220157 4.573531 4.432498 4.367343 4.836027 3.587561 4.890719 6.210328 6.495777 5.925448 7.337629 6.157921 7.230880 6.675644 0.000000 3.448350 6.550018 5.645480 2.745689 3.970299 2.142267 2.137678 4.465348 5.958392 5.025615 4.521579 2.742048 6.714075 5.399918 4.061481 4.401671 5.191379 5.418348 3.242689 1.077993 6.324776 7.014330 3.198510 5.254082 4.347626 4.101084 6.195236 6.541984 5.011537 5.955853 6.788001 6.463298 7.755952 3.710446 5.074149 3.680248 5.104979 4.549420 6.162221 6.084483 4.217431 0.000000 4.547836 3.272016 4.540058 5.433065 5.429214 6.851740 8.474428 5.658632 6.322064 4.746423 4.671533 5.721376 7.326779 3.286111 4.196720 5.591169 2.257568 6.397618 7.995496 7.265905 1.078483 2.179284 8.876822 7.251705 7.588936 6.513618 6.995204 5.712424 5.128219 5.357777 6.967476 8.061858 7.960820 3.930073 3.567798 6.274600 5.647220 2.760169 7.204000 5.909848 8.210474 6.776509 0.000000 5.027642 2.072762 3.776679 6.359358 5.322391 7.333415 9.198749 5.148238 5.118760 4.485757 4.380173 6.210290 5.944785 3.193850 5.097505 6.372118 3.303229 6.565107 8.127802 8.123988 2.242884 1.076647 9.204851 7.121184 7.611030 6.157457 5.816434 4.187510 5.216994 4.533103 5.602771 6.912449 6.259711 5.395821 4.248875 7.209662 6.675138 4.339094 7.432931 5.772982 8.014040 7.981325 2.742600 0.000000 5.602043 8.417258 6.908305 5.457038 5.173298 3.248294 2.152563 5.065584 5.908064 6.602003 5.895729 4.625429 6.000825 7.582223 6.647203 6.485960 8.060107 6.544494 2.199163 3.166496 9.164164 9.310912 1.078765 5.412404 4.090486 4.074867 5.782211 6.939517 6.786744 6.986352 6.418238 5.148037 6.827862 6.932063 7.537761 5.765665 7.464873 7.814601 7.153317 7.269011 2.759103 4.185388 9.896048 10.104386 0.000000 4.126684 6.832185 3.754486 7.125445 5.773056 5.666462 5.832066 4.436005 4.846696 6.847246 3.857916 6.142703 4.006302 6.850879 4.311887 3.555222 7.198947 2.187570 5.541496 5.844439 7.390699 7.158672 5.640121 1.089064 2.079856 3.932055 5.704306 5.381330 7.748384 7.077773 3.255748 3.768312 4.811228 5.319477 4.538515 3.822481 4.321524 7.524746 2.508990 2.446920 5.756572 6.265443 7.894087 7.425777 5.918610 0.000000 3.972433 7.082489 4.527804 5.981428 4.867863 4.008373 3.789400 3.840076 4.538053 6.245674 3.966657 4.922112 4.015073 6.704616 4.694761 4.151024 7.154147 3.525077 3.531787 4.129325 7.790219 7.717470 3.373177 2.103794 1.083968 2.874003 5.036104 5.429921 6.932677 6.550990 3.871762 3.300029 4.952866 5.448327 5.336477 3.836759 5.148627 7.249273 4.063846 4.161799 3.869068 4.839740 8.434856 8.252990 3.529644 2.400423 0.000000 2.753671 6.481348 4.127859 4.812753 4.285363 3.139234 2.902016 3.592400 4.795575 5.624526 3.343575 3.979505 4.786428 5.882935 3.303521 2.799340 6.026460 2.868888 3.313907 2.886962 6.721364 6.944149 3.154149 2.126493 1.083097 2.818369 5.376202 5.532022 6.200269 6.212491 4.553754 4.370143 5.856976 3.849900 4.181375 2.236910 3.805509 5.933826 3.545922 3.695453 4.021052 3.304229 7.244916 7.615455 3.745621 3.070116 1.838152 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2952584 0.2133000 0.1801318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2451.6358600143 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 -0.0672314409 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2417.0114716250 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 -0.0637668076 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2443.2250796004 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 -0.0657539660 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2456.1357742856 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 -0.0676997651 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2445.4138776913 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 -0.0657783092 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2448.3547160659 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 -0.0664330988 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2445.8068698057 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 -0.0661062296 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2447.9034112409 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 -0.0664528801 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2446.7365683492 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 -0.0662826297 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2446.8325126003 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 -0.0662828732 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2445.8651256052 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 -0.0662101760 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2445.9524634843 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 -0.0662199803 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2445.7618732287 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 -0.0662079750 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2445.9579846415 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 -0.0662297516 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2446.1656499596 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 -0.0662542080 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2446.1966722016 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 -0.0662578830 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= 1.60D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.54876856868 -1164.72794645085 -0.179177882161 -1165.12466869204 -0.396722241198 -1165.22245707898 -0.097788386935 -1165.25563572041 -0.033178641434 -1165.25649976974 -0.000864049327 -1165.25668171637 -0.000181946627 -1165.25669859350 -0.000016877130 -1165.25669988946 -0.000001295958 -1165.25670012396 -0.000000234506 -1165.25670014243 -0.000000018471 -1165.25670014425 -0.000000001822 -1165.25670014462 -0.000000000360 -1165.25670014485 -0.000000000237 -1165.25670014460 0.000000000253 -1165.25670014464 -0.000000000040 -1165.25670014 16 1.161171532747e+03 -7.637466830282e+03 2.851051469009e+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. 8.60035339e-01 6.42303993e-01 6.78641460e-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 0.006953597 0.005564533 -0.007128570 -0.002345064 0.007030922 0.016622632 -0.006782910 -0.007722242 0.007406662 -0.006024711 0.001103166 -0.015337048 0.001468368 0.003643715 0.001560760 -0.003368628 0.000220122 0.000746903 0.013866422 -0.004829611 -0.003412118 0.004660172 0.000088863 0.006404193 -0.002529685 0.002615755 0.002216569 -0.008142410 0.005555770 -0.000511172 -0.000409448 0.005086549 0.003709208 0.000527084 0.001015984 0.004498873 0.001157692 -0.001397301 0.003616166 0.007331838 0.008567667 -0.006005851 -0.002587127 -0.009693402 -0.006595460 0.002457662 -0.002434652 -0.002870804 0.002944724 -0.000885298 -0.008121610 -0.000760864 -0.002388394 0.001549018 -0.000632711 0.006911740 0.009464281 -0.004339227 -0.008444545 -0.013073587 -0.000697034 -0.004951507 -0.006059187 -0.010676161 -0.011588358 0.002402032 0.008224418 0.004945677 0.008831016 0.000413327 -0.000260381 0.002795293 0.002656108 0.002743211 -0.001199326 -0.001551354 -0.001198364 -0.001645433 0.000320814 0.001241868 -0.000867087 -0.000808947 -0.001449879 -0.001534310 0.001520024 -0.000702332 -0.001400351 -0.000819636 -0.001440870 0.000458400 -0.000470418 -0.002168323 -0.001244638 0.002084798 0.000515405 -0.000187589 -0.001064330 0.000927886 0.001879072 0.000127817 0.001405931 -0.000778668 -0.000582191 0.001638608 0.002142049 0.000277183 0.001278617 -0.000205116 -0.000544437 -0.001488735 -0.000917818 0.001083759 0.000625159 0.000118742 0.001187530 -0.001485590 0.000280929 -0.001956725 0.000559057 0.000361088 -0.000678656 -0.000391252 -0.000404035 -0.001402836 0.000378271 0.000230262 -0.000263204 -0.000762594 -0.000386832 0.000267168 0.000464698 0.000545768 0.000492632 0.000265024 0.000412812 -0.000486723 -0.000271748 0.001757709 0.000526201 0.001215092 0.001061882 -0.000623903 0.000346087 -0.001185712 0.016622632 0.004413076 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.26029893799 -1165.26030008597 -0.000001147978 -1165.26030006669 0.000000019279 -1165.26030010894 -0.000000042254 -1165.26030011040 -0.000000001455 -1165.26030011082 -0.000000000423 -1165.26030011100 -0.000000000173 -1165.26030011082 0.000000000175 -1165.26030011064 0.000000000178 -1165.26030011 9 1.160513957267e+03 -7.609365973555e+03 2.837461301859e+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) PT97710.200S Fri Jan 21 12:58:47 2022 8.79902080e-01 6.76859624e-01 6.69971581e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2603001 2.61E-9 4.169E-6 -8.2823889,8.8311218,-0.5487329,0.4215304,6.395453,9.8605391 C01 [X(C18H23N3O4)] -0.9084702 -0.4274757 0.8204725 0.000006682 -0.000002055 -0.000011936 -0.000006408 0.000007409 -0.000004720 0.000014209 0.000005593 -0.000005865 0.000002602 -0.000001031 0.000005201 0.000010069 -0.000002990 -0.000003759 -0.000007478 0.000001832 0.000003837 -0.000009862 0.000000835 -0.000006035 -0.000005922 -0.000005519 0.000005557 0.000006413 -0.000003394 -0.000002408 -0.000005250 0.000000447 0.000002545 -0.000017164 -0.000003492 0.000012476 0.000000986 -0.000008660 -0.000002986 -0.000000022 0.000003346 -0.000001907 0.000002984 -0.000002214 0.000002824 -0.000001589 0.000002901 0.000004315 -0.000003719 0.000000907 0.000011147 -0.000004769 0.000000886 0.000001240 -0.000006344 -0.000001023 -0.000008852 0.000003666 0.000004224 -0.000004709 0.000007964 0.000000250 -0.000000926 0.000005440 -0.000000743 0.000006540 -0.000000597 0.000000496 -0.000003919 -0.000000643 -0.000004026 0.000004389 0.000000654 0.000003922 -0.000004098 0.000001402 -0.000002421 0.000003882 0.000001813 0.000002609 -0.000001847 0.000001292 0.000001559 0.000000189 0.000000993 0.000002325 0.000002810 -0.000000669 0.000000788 0.000001134 0.000002674 0.000000624 -0.000001388 0.000000801 0.000001350 0.000002356 0.000001516 -0.000000772 0.000000103 0.000001621 0.000001054 -0.000000440 0.000000144 -0.000002988 -0.000000167 -0.000002058 -0.000000764 -0.000001657 0.000002855 -0.000002062 -0.000001755 -0.000003164 0.000003381 -0.000000014 -0.000002472 0.000001818 -0.000000959 0.000000023 -0.000000564 0.000001260 -0.000000003 -0.000001450 0.000000658 0.000001720 0.000000112 -0.000002499 0.000000530 -0.000001146 -0.000001410 -0.000000915 0.000001131 0.000001741 0.000000005 0.000002452 0.000002397 0.000000732 -0.000001900 -0.000002302 0.000000012 0.000000312 0.000000565 0.000000463 -0.000001737 -0.000000329 -0.000001216 -0.000001610 -0.000000278 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 CONF39 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 CONF39 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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/CONF39/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 1.3431 1.4496 1.3716 1.3603 1.2047 1.2132 1.482 1.4813 1.3759 1.4282 1.3914 1.3768 1.3072 1.3833 1.5312 1.5408 1.0892 1.5324 1.0947 1.0921 1.492 1.0879 1.0895 1.0905 1.0945 1.0926 1.3615 1.5241 1.0909 1.0911 1.5381 1.094 1.0959 1.4326 1.078 1.509 1.0978 1.0964 1.3655 1.0762 1.078 1.3603 1.0785 1.0766 1.0788 1.3313 1.0891 1.084 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 118.5339 107.2175 116.8358 120.9164 114.7015 129.5585 123.8676 106.4767 105.5898 112.8311 111.0335 107.5267 112.4468 108.4705 103.9948 112.2688 107.6179 109.669 109.7341 109.6861 107.7432 114.4096 106.7354 108.0915 110.0942 109.0672 108.2542 125.2045 109.4935 125.2468 124.9445 119.6811 115.3311 110.8988 111.1814 110.3979 108.2378 108.1158 107.8935 116.6209 109.7458 133.5489 111.6788 104.5679 108.6085 110.9952 111.5324 109.1924 114.9857 109.7578 105.9678 110.7847 108.6939 106.1673 106.4846 125.0115 128.4919 117.7514 108.7144 109.1072 106.8333 108.3784 105.355 105.3523 121.8256 132.7646 111.8575 121.0675 127.0704 106.2324 127.4998 126.2675 110.3184 116.0566 133.6249 110.7101 121.4266 127.8602 128.1146 113.7201 118.1378 120.8205 123.1419 116.0376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 0.5592 177.9677 -98.3441 141.5449 25.0638 -176.7481 0.3669 -0.2988 179.5776 -52.7598 74.5226 -172.3267 159.1508 -73.5667 39.584 -61.9962 175.969 59.7164 88.0589 -33.9759 -150.2285 141.9226 -40.4884 -6.8005 170.7885 139.6326 -38.0927 -36.2816 145.9931 -176.934 0.6377 -0.4711 177.1006 177.8006 -2.9254 1.0846 -179.6414 -1.2067 179.5726 0.8898 -178.5097 -160.9515 -40.0967 76.8441 72.5164 -166.6288 -49.6879 -41.9313 78.9235 -164.1356 52.9545 -129.6383 -179.5532 -2.1461 -62.4087 114.9984 -61.2699 59.2099 178.9224 179.1023 -60.4178 59.2947 60.9247 -178.5954 -58.8829 104.4077 -71.8448 -135.4111 48.3364 -16.7686 166.979 -0.2909 -179.1187 176.1498 -2.678 65.0661 -60.6217 -174.8586 -178.6719 55.6403 -58.5967 -56.6694 177.6428 63.4059 -84.1177 154.2991 39.8908 41.0368 -80.5463 165.0454 157.322 35.7389 -78.6694 0.1047 179.8994 178.8781 -1.3272 -8.0436 173.9172 114.5022 -63.5369 -132.4161 49.5447 -0.241 179.11 -177.4303 1.9206 0.1207 -179.7259 -179.6773 0.4761 -177.5781 2.3214 0.3861 -179.7145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00182 0.00213 0.00309 0.00395 0.00475 0.00540 0.00629 0.00742 0.00848 0.00985 0.01083 0.01146 0.01232 0.01260 0.01495 0.01677 0.02028 0.02057 0.02095 0.02335 0.02579 0.03013 0.03410 0.03641 0.03806 0.03935 0.03998 0.04019 0.04193 0.04252 0.04577 0.04588 0.04641 0.04672 0.04822 0.05078 0.05162 0.05253 0.05520 0.05561 0.05714 0.05981 0.05990 0.06594 0.06649 0.07243 0.07455 0.08496 0.08700 0.08929 0.09066 0.09896 0.09905 0.09991 0.10425 0.10600 0.10646 0.11039 0.11069 0.11408 0.11530 0.12275 0.13135 0.13225 0.13550 0.14461 0.15380 0.15702 0.15767 0.16342 0.18330 0.18704 0.19030 0.20128 0.20315 0.21085 0.21830 0.22173 0.22434 0.23448 0.23983 0.24031 0.24430 0.24568 0.24969 0.26652 0.27145 0.28201 0.28575 0.28763 0.29473 0.31212 0.31740 0.32078 0.32160 0.32347 0.32589 0.32755 0.32842 0.33096 0.33271 0.33504 0.33563 0.33741 0.33959 0.34098 0.34207 0.34504 0.34539 0.34759 0.34973 0.35327 0.35652 0.35801 0.36178 0.36764 0.36886 0.37135 0.37302 0.37525 0.37558 0.37932 0.38919 0.39530 0.42191 0.43041 0.43639 0.44412 0.45856 0.46541 0.47105 0.52484 0.54117 0.57948 0.61606 0.69029 0.82848 0.86286 Angle between quadratic step and forces= 69.40 degrees. 1 2 0.00031343 0.00000004 0.00000003 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 2.53800 2.73938 2.59200 2.57065 2.27653 2.29253 2.80059 2.79923 2.60000 2.69883 2.62938 2.60170 2.47023 2.61412 2.89353 2.91167 2.05836 2.89573 2.06868 2.06383 2.81952 2.05587 2.05886 2.06078 2.06825 2.06475 2.57284 2.88013 2.06142 2.06188 2.90666 2.06740 2.07093 2.70724 2.03706 2.85167 2.07462 2.07184 2.58036 2.03374 2.03711 2.57061 2.03804 2.03457 2.03857 2.51573 2.05803 2.04840 2.04676 2.06881 1.87130 2.03917 2.11039 2.00192 2.26122 2.16190 1.85837 1.84289 1.96927 1.93790 1.87669 1.96257 1.89317 1.81505 1.95946 1.87829 1.91408 1.91522 1.91438 1.88047 1.99683 1.86288 1.88655 1.92151 1.90358 1.88939 2.18523 1.91102 2.18597 2.18069 2.08883 2.01291 1.93555 1.94048 1.92681 1.88911 1.88698 1.88310 2.03542 1.91543 2.33087 1.94916 1.82505 1.89558 1.93723 1.94661 1.90577 2.00688 1.91563 1.84949 1.93356 1.89707 1.85297 1.85851 2.18186 2.24261 2.05515 1.89742 1.90428 1.86459 1.89156 1.83879 1.83875 2.12626 2.31718 1.95228 2.11303 2.21780 1.85410 2.22529 2.20378 1.92542 2.02557 2.33219 1.93226 2.11929 2.23158 2.23602 1.98479 2.06189 2.10871 2.14923 2.02524 0.00976 3.10612 -1.71643 2.47042 0.43745 -3.08484 0.00640 -0.00522 3.13422 -0.92083 1.30067 -3.00767 2.77771 -1.28398 0.69087 -1.08204 3.07124 1.04225 1.53692 -0.59299 -2.62198 2.47702 -0.70666 -0.11869 2.98082 2.43705 -0.66484 -0.63323 2.54806 -3.08808 0.01113 -0.00822 3.09099 3.10321 -0.05106 0.01893 -3.13533 -0.02106 3.13413 0.01553 -3.11558 -2.80913 -0.69982 1.34118 1.26565 -2.90822 -0.86722 -0.73184 1.37748 -2.86471 0.92423 -2.26262 -3.13380 -0.03746 -1.08924 2.00710 -1.06936 1.03341 3.12278 3.12593 -1.05449 1.03489 1.06334 -3.11708 -1.02770 1.82226 -1.25393 -2.36337 0.84363 -0.29267 2.91433 -0.00508 -3.12621 3.07439 -0.04674 1.13562 -1.05805 -3.05186 -3.11841 0.97111 -1.02271 -0.98907 3.10045 1.10664 -1.46813 2.69303 0.69623 0.71623 -1.40580 2.88058 2.74579 0.62376 -1.37304 0.00183 3.13984 3.12201 -0.02316 -0.14039 3.03543 1.99844 -1.10893 -2.31110 0.86472 -0.00421 3.12606 -3.09674 0.03352 0.00211 -3.13681 -3.13596 0.00831 -3.09932 0.04052 0.00674 -3.13661 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -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 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00000 0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00004 0.00006 -0.00002 0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00005 0.00001 0.00001 -0.00005 0.00000 -0.00002 0.00005 0.00002 -0.00005 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00006 0.00000 0.00028 0.00032 0.00033 0.00005 0.00005 -0.00000 -0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00004 0.00002 -0.00001 -0.00004 -0.00002 -0.00005 -0.00008 -0.00005 -0.00017 -0.00021 -0.00015 -0.00019 0.00009 0.00013 -0.00006 -0.00002 -0.00017 -0.00015 -0.00004 -0.00002 0.00014 0.00013 0.00002 0.00001 0.00001 0.00002 -0.00004 0.00001 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 -0.00008 -0.00009 -0.00009 -0.00011 0.00004 -0.00001 0.00008 0.00003 0.00009 0.00004 -0.00020 -0.00019 -0.00019 -0.00019 -0.00018 -0.00018 -0.00014 -0.00014 -0.00014 0.00046 0.00046 0.00048 0.00048 0.00047 0.00047 -0.00008 -0.00009 -0.00007 -0.00009 -0.00006 -0.00010 -0.00006 -0.00005 -0.00010 -0.00005 -0.00011 -0.00015 -0.00011 0.00006 0.00011 0.00009 0.00012 0.00016 0.00015 0.00009 0.00014 0.00012 0.00007 0.00002 0.00008 0.00004 -0.00012 -0.00009 -0.00015 -0.00012 -0.00016 -0.00012 0.00005 -0.00001 0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00004 0.00006 0.00000 0.00003 0.00005 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00000 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-0.00002 -0.00005 -0.00008 -0.00005 -0.00017 -0.00021 -0.00015 -0.00019 0.00009 0.00013 -0.00006 -0.00002 -0.00017 -0.00015 -0.00004 -0.00002 0.00014 0.00013 0.00002 0.00001 0.00001 0.00002 -0.00004 0.00001 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 -0.00008 -0.00009 -0.00009 -0.00011 0.00004 -0.00001 0.00008 0.00003 0.00009 0.00004 -0.00020 -0.00019 -0.00019 -0.00019 -0.00018 -0.00018 -0.00014 -0.00014 -0.00014 0.00046 0.00046 0.00048 0.00048 0.00047 0.00047 -0.00008 -0.00009 -0.00007 -0.00009 -0.00006 -0.00010 -0.00006 -0.00005 -0.00010 -0.00005 -0.00011 -0.00015 -0.00011 0.00006 0.00011 0.00009 0.00012 0.00016 0.00015 0.00009 0.00014 0.00012 0.00007 0.00002 0.00008 0.00004 -0.00012 -0.00009 -0.00015 -0.00012 -0.00016 -0.00012 0.00005 -0.00001 0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00004 0.00006 0.00000 0.00003 2.53805 2.73936 2.59199 2.57066 2.27651 2.29252 2.80059 2.79924 2.60000 2.69880 2.62938 2.60171 2.47021 2.61413 2.89351 2.91164 2.05837 2.89572 2.06868 2.06383 2.81952 2.05588 2.05886 2.06078 2.06825 2.06475 2.57284 2.88013 2.06142 2.06189 2.90662 2.06741 2.07093 2.70723 2.03706 2.85168 2.07463 2.07183 2.58035 2.03374 2.03711 2.57061 2.03804 2.03457 2.03857 2.51573 2.05803 2.04840 2.04676 2.06877 1.87130 2.03918 2.11035 2.00194 2.26122 2.16191 1.85837 1.84290 1.96928 1.93787 1.87666 1.96263 1.89315 1.81506 1.95949 1.87827 1.91412 1.91521 1.91437 1.88045 1.99683 1.86288 1.88654 1.92153 1.90358 1.88937 2.18523 1.91100 2.18600 2.18071 2.08885 2.01288 1.93556 1.94050 1.92679 1.88909 1.88697 1.88310 2.03542 1.91543 2.33086 1.94921 1.82506 1.89559 1.93718 1.94661 1.90575 2.00693 1.91565 1.84944 1.93355 1.89707 1.85295 1.85851 2.18185 2.24261 2.05514 1.89743 1.90430 1.86457 1.89157 1.83880 1.83875 2.12625 2.31719 1.95228 2.11303 2.21779 1.85411 2.22529 2.20378 1.92542 2.02556 2.33221 1.93225 2.11929 2.23159 2.23604 1.98478 2.06188 2.10871 2.14923 2.02525 0.00982 3.10613 -1.71615 2.47074 0.43777 -3.08479 0.00645 -0.00522 3.13421 -0.92087 1.30069 -3.00767 2.77768 -1.28394 0.69089 -1.08205 3.07119 1.04223 1.53687 -0.59307 -2.62204 2.47685 -0.70687 -0.11884 2.98063 2.43714 -0.66471 -0.63329 2.54804 -3.08825 0.01098 -0.00826 3.09097 3.10334 -0.05092 0.01895 -3.13532 -0.02105 3.13415 0.01549 -3.11557 -2.80917 -0.69986 1.34112 1.26560 -2.90828 -0.86730 -0.73192 1.37738 -2.86482 0.92427 -2.26263 -3.13372 -0.03743 -1.08914 2.00714 -1.06956 1.03322 3.12259 3.12574 -1.05467 1.03471 1.06320 -3.11721 -1.02784 1.82272 -1.25347 -2.36289 0.84411 -0.29220 2.91480 -0.00515 -3.12630 3.07432 -0.04683 1.13556 -1.05815 -3.05192 -3.11847 0.97101 -1.02276 -0.98918 3.10030 1.10653 -1.46807 2.69314 0.69632 0.71635 -1.40563 2.88073 2.74588 0.62390 -1.37292 0.00190 3.13986 3.12210 -0.02313 -0.14051 3.03534 1.99829 -1.10905 -2.31125 0.86460 -0.00416 3.12605 -3.09672 0.03349 0.00207 -3.13684 -3.13595 0.00832 -3.09928 0.04058 0.00674 -3.13658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001222 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.421768e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3431 1.4496 1.3716 1.3603 1.2047 1.2132 1.482 1.4813 1.3759 1.4282 1.3914 1.3768 1.3072 1.3833 1.5312 1.5408 1.0892 1.5324 1.0947 1.0921 1.492 1.0879 1.0895 1.0905 1.0945 1.0926 1.3615 1.5241 1.0909 1.0911 1.5381 1.094 1.0959 1.4326 1.078 1.509 1.0978 1.0964 1.3655 1.0762 1.078 1.3603 1.0785 1.0766 1.0788 1.3313 1.0891 1.084 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 118.5339 107.2175 116.8358 120.9164 114.7015 129.5585 123.8676 106.4767 105.5898 112.8311 111.0335 107.5267 112.4468 108.4705 103.9948 112.2688 107.6179 109.669 109.7341 109.6861 107.7432 114.4096 106.7354 108.0915 110.0942 109.0672 108.2542 125.2045 109.4935 125.2468 124.9445 119.6811 115.3311 110.8988 111.1814 110.3979 108.2378 108.1158 107.8935 116.6209 109.7458 133.5489 111.6788 104.5679 108.6085 110.9952 111.5324 109.1924 114.9857 109.7578 105.9678 110.7847 108.6939 106.1673 106.4846 125.0115 128.4919 117.7514 108.7144 109.1072 106.8333 108.3784 105.355 105.3523 121.8256 132.7646 111.8575 121.0675 127.0704 106.2324 127.4998 126.2675 110.3184 116.0566 133.6249 110.7101 121.4266 127.8602 128.1146 113.7201 118.1378 120.8205 123.1419 116.0376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 0.5592 177.9677 -98.3441 141.5449 25.0638 -176.7481 0.3669 -0.2988 179.5776 -52.7598 74.5226 -172.3267 159.1508 -73.5667 39.584 -61.9962 175.969 59.7164 88.0589 -33.9759 -150.2285 141.9226 -40.4884 -6.8005 170.7885 139.6326 -38.0927 -36.2816 145.9931 -176.934 0.6377 -0.4711 177.1006 177.8006 -2.9254 1.0846 -179.6414 -1.2067 179.5726 0.8898 -178.5097 -160.9515 -40.0967 76.8441 72.5164 -166.6288 -49.6879 -41.9313 78.9235 -164.1356 52.9545 -129.6383 -179.5532 -2.1461 -62.4087 114.9984 -61.2699 59.2099 178.9224 179.1023 -60.4178 59.2947 60.9247 -178.5954 -58.8829 104.4077 -71.8448 -135.4111 48.3364 -16.7686 166.979 -0.2909 -179.1187 176.1498 -2.678 65.0661 -60.6217 -174.8586 -178.6719 55.6403 -58.5967 -56.6694 177.6428 63.4059 -84.1177 154.2991 39.8908 41.0368 -80.5463 165.0454 157.322 35.7389 -78.6694 0.1047 179.8994 178.8781 -1.3272 -8.0436 173.9172 114.5022 -63.5369 -132.4161 49.5447 -0.241 179.11 -177.4303 1.9206 0.1207 -179.7259 -179.6773 0.4761 -177.5781 2.3214 0.3861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2446.1966722016 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 -0.0662578830 0.000000 3.956144 0.000000 2.262866 3.136084 0.000000 3.422367 4.624249 5.061165 0.000000 2.785861 3.396765 3.504157 2.297136 0.000000 3.147427 5.588450 4.811925 2.286313 2.369394 0.000000 4.402342 7.629406 6.249909 4.114685 4.546348 2.223570 0.000000 2.357735 3.500585 2.442888 3.552068 1.482006 2.887858 4.696951 0.000000 3.716514 3.550145 2.853795 4.798542 2.510357 4.200249 5.971303 1.531193 0.000000 3.607164 2.437522 3.881830 2.716068 1.481291 3.701026 5.909922 2.524405 3.002524 0.000000 1.343054 3.227745 1.204689 3.967321 2.491887 3.614581 5.137478 1.540789 2.553472 3.179758 0.000000 2.835704 4.389823 4.324622 1.213154 1.375860 1.428159 3.581239 2.486884 3.774059 2.406362 3.165302 0.000000 4.358746 4.743267 3.166448 6.056004 3.841596 5.021991 6.381565 2.543806 1.532353 4.513818 3.180642 4.940554 0.000000 3.362804 1.371628 3.402221 3.295419 2.499411 4.543777 6.620992 3.092457 3.622705 1.492023 3.001882 3.230695 4.993668 0.000000 1.449618 4.579133 2.745299 4.429396 4.168156 4.378778 5.240192 3.732238 4.949818 4.769665 2.401080 4.105615 5.420892 4.149833 0.000000 2.461011 5.953711 3.537831 5.504200 5.207861 4.915466 5.169868 4.534423 5.703529 6.052018 3.305719 5.053089 5.816737 5.591442 1.524102 0.000000 3.357179 2.235361 3.836283 3.339066 3.349441 4.895713 6.765911 3.956018 4.765793 2.622765 3.456267 3.620366 6.028084 1.361486 3.731019 5.251461 0.000000 3.084667 6.223865 3.282262 6.394705 5.568084 5.455750 5.696481 4.524286 5.381962 6.479210 3.364937 5.699402 5.099592 6.117124 2.582473 1.538138 6.058323 0.000000 4.037091 6.330963 5.309366 3.532971 3.004099 1.391408 2.261436 3.163977 4.135062 4.408547 4.199470 2.550833 4.678651 5.450119 5.324320 5.637842 6.025721 5.855938 0.000000 3.489093 6.553412 5.496618 2.879828 3.600164 1.376761 1.307191 3.984786 5.394330 4.853064 4.331019 2.475192 6.060010 5.465468 4.377509 4.637177 5.521778 5.380798 2.217686 0.000000 3.969170 2.232947 3.851022 4.739218 4.477388 6.109030 7.887983 4.736298 5.328795 3.719991 3.908074 4.917390 6.415612 2.238960 3.950712 5.427013 1.432609 6.122136 7.183445 6.685534 0.000000 4.265473 1.360332 3.427785 5.311799 4.448811 6.414310 8.311948 4.469041 4.673620 3.591069 3.757572 5.237498 5.686737 2.199196 4.451750 5.844284 2.234350 6.215188 7.292567 7.189207 1.360310 0.000000 4.678388 7.511896 6.147581 4.405299 4.256103 2.192382 1.383335 4.280634 5.302422 5.682185 5.064486 3.595887 5.605760 6.610666 5.757423 5.752384 7.027136 5.978719 1.365466 2.143435 8.157676 8.370295 0.000000 3.260527 6.427361 3.426732 6.265853 5.167971 4.867646 4.997853 3.979131 4.719862 6.291076 3.288792 5.359057 4.209380 6.268930 3.410939 2.608572 6.489547 1.509038 4.928601 4.920643 6.779362 6.724502 4.996207 0.000000 3.157672 6.576347 3.908866 5.568104 4.621411 3.848292 3.755362 3.614410 4.537884 5.933794 3.359008 4.610074 4.200790 6.182871 3.689364 3.067651 6.467575 2.555277 3.761561 3.842954 7.028561 7.061537 3.689117 1.331267 0.000000 2.560014 4.577871 3.034961 3.811297 2.086876 2.443271 3.899693 1.089239 2.141911 3.419240 2.090982 2.630073 2.633463 4.092597 3.920497 4.393315 4.827207 4.286468 2.396718 3.434809 5.656333 5.485814 3.365792 3.454374 2.810166 0.000000 4.478778 4.062308 3.911029 4.826392 2.591460 4.231089 6.062610 2.134846 1.094696 3.007889 3.466137 3.819865 2.163163 3.991573 5.812062 6.592414 5.233001 6.342575 3.984489 5.539691 5.955327 5.322597 5.238131 5.571286 5.192881 2.572023 0.000000 3.970158 2.733420 2.688975 5.098723 2.898915 4.937470 6.828450 2.159403 1.092132 2.867825 2.715932 4.246316 2.160641 3.157556 5.043444 5.965605 4.354470 5.688190 5.073971 6.114893 4.706819 3.855189 6.272061 5.271603 5.292408 3.033807 1.766296 0.000000 4.299036 3.237949 4.900433 2.375330 2.075061 3.822973 6.007243 3.413517 3.965339 1.087921 4.113511 2.470344 5.479650 2.127218 5.420290 6.721002 2.922091 7.302588 4.606757 4.909231 4.180115 4.268967 5.847879 7.121988 6.640667 4.154650 3.776982 3.900842 0.000000 4.342979 2.492012 4.121621 3.713514 2.093697 4.394039 6.595348 2.762863 2.641185 1.089503 3.618217 3.258263 4.157402 2.115471 5.533975 6.757073 3.431572 6.979215 4.827435 5.655203 4.287288 3.820809 6.166453 6.672514 6.364687 3.688537 2.441372 2.359295 1.764408 0.000000 4.062716 4.720658 2.554279 6.343838 4.249294 5.360259 6.590479 2.813536 2.174747 4.905004 2.882377 5.276268 1.090516 5.086032 4.888362 5.165905 5.955781 4.294778 5.179625 6.241873 6.154677 5.437645 5.986853 3.551380 3.866509 2.926431 3.073680 2.513531 5.936405 4.686366 0.000000 4.570617 5.603486 3.827362 6.136225 4.054260 4.725612 5.799808 2.803428 2.181266 4.996138 3.607112 4.948377 1.094470 5.650417 5.687303 5.886837 6.634634 5.136553 4.123992 5.687587 7.163777 6.567972 4.897995 3.987808 3.734656 2.452717 2.518568 3.076906 5.863627 4.734632 1.770354 0.000000 5.384818 5.168675 3.969283 6.923954 4.648564 5.983173 7.377792 3.489355 2.170029 5.111010 4.145919 5.835758 1.092621 5.602943 6.411766 6.830442 6.731033 6.035170 5.558797 7.080276 7.029190 6.139083 6.511899 5.161614 5.221758 3.663536 2.498810 2.494203 6.059219 4.546211 1.767491 1.768198 0.000000 2.021597 4.858871 3.651269 4.106287 4.411068 4.449088 5.264558 4.326753 5.648725 4.894667 3.170768 4.081740 6.301411 4.217046 1.090857 2.168922 3.500949 3.520991 5.584850 4.276346 3.832931 4.639602 5.975894 4.356045 4.454404 4.544554 6.409310 5.716586 5.354526 5.795400 5.863788 6.550684 7.297319 0.000000 2.073964 4.109895 2.363539 5.035992 4.522766 5.195079 6.252528 3.990330 4.961463 4.861042 2.490265 4.725771 5.407235 3.982531 1.091102 2.175796 3.553975 2.836492 6.100703 5.363605 3.388048 3.754557 6.660270 3.824599 4.365497 4.388248 5.908598 4.835401 5.608083 5.515175 4.765319 5.860292 6.296575 1.778492 0.000000 2.723236 6.556852 4.261056 5.281765 5.252670 4.461486 4.324966 4.717082 6.016371 6.261753 3.759880 4.850792 6.157842 6.002257 2.155709 1.094021 5.671267 2.181061 5.157707 3.926344 6.072708 6.578739 5.059242 2.771418 2.794102 4.376872 6.790488 6.432836 6.817348 7.028222 5.640329 6.053247 7.219669 2.476666 3.072905 0.000000 3.365496 6.541145 4.286748 6.256780 6.146351 5.881045 6.036806 5.539703 6.678410 6.865271 4.216101 5.949787 6.790878 6.232868 2.107800 1.095890 5.702422 2.155776 6.676013 5.493267 5.690442 6.217305 6.737007 3.483967 4.070466 5.469172 7.597074 6.841671 7.501385 7.603223 6.067627 6.916355 7.769773 2.437539 2.477508 1.750863 0.000000 3.453610 3.270389 4.498863 2.777945 3.519404 4.594855 6.322991 4.337249 5.371566 3.014810 3.908304 3.367069 6.645044 2.167886 3.774727 5.242311 1.077964 6.261186 5.857219 5.031156 2.266435 3.284880 6.748126 6.701813 6.538650 5.050374 5.762543 5.132296 3.015337 3.991701 6.607593 7.117997 7.431022 3.268728 3.852384 5.487926 5.656525 0.000000 4.135653 7.252140 4.298520 7.386580 6.649169 6.379988 6.339610 5.597252 6.405207 7.574634 4.459838 6.720936 5.984473 7.180451 3.464134 2.157481 7.052328 1.097842 6.723924 6.159938 7.033222 7.153110 6.685351 2.107597 3.182705 5.292498 7.364787 6.715819 8.387266 8.074163 5.128773 5.958856 6.868058 4.281538 3.673773 2.640077 2.330541 7.221884 0.000000 3.217176 5.669550 2.697932 6.638051 5.588461 5.924586 6.492027 4.465434 5.106584 6.304349 3.162076 5.944124 4.803200 5.789486 2.690935 2.161463 5.781539 1.096372 6.349987 6.050838 5.635448 5.565164 6.667680 2.126618 3.288309 4.453187 6.148186 5.226770 7.212787 6.706650 3.875565 5.056043 5.640239 3.720132 2.509558 3.064177 2.604413 6.157688 1.744917 0.000000 4.469327 6.141203 5.328793 3.934137 2.892171 2.161842 3.320467 2.995040 3.593179 4.185113 4.311669 2.874565 4.144646 5.386169 5.854729 6.268086 6.180242 6.320503 1.076211 3.241953 7.308679 7.237144 2.240160 5.304588 4.243119 2.340763 3.220157 4.573531 4.432498 4.367343 4.836027 3.587561 4.890719 6.210328 6.495777 5.925448 7.337629 6.157921 7.230880 6.675644 0.000000 3.448350 6.550018 5.645480 2.745689 3.970299 2.142267 2.137678 4.465348 5.958392 5.025615 4.521579 2.742048 6.714075 5.399918 4.061481 4.401671 5.191379 5.418348 3.242689 1.077993 6.324776 7.014330 3.198510 5.254082 4.347626 4.101084 6.195236 6.541984 5.011537 5.955853 6.788001 6.463298 7.755952 3.710446 5.074149 3.680248 5.104979 4.549420 6.162221 6.084483 4.217431 0.000000 4.547836 3.272016 4.540058 5.433065 5.429214 6.851740 8.474428 5.658632 6.322064 4.746423 4.671533 5.721376 7.326779 3.286111 4.196720 5.591169 2.257568 6.397618 7.995496 7.265905 1.078483 2.179284 8.876822 7.251705 7.588936 6.513618 6.995204 5.712424 5.128219 5.357777 6.967476 8.061858 7.960820 3.930073 3.567798 6.274600 5.647220 2.760169 7.204000 5.909848 8.210474 6.776509 0.000000 5.027642 2.072762 3.776679 6.359358 5.322391 7.333415 9.198749 5.148238 5.118760 4.485757 4.380173 6.210290 5.944785 3.193850 5.097505 6.372118 3.303229 6.565107 8.127802 8.123988 2.242884 1.076647 9.204851 7.121184 7.611030 6.157457 5.816434 4.187510 5.216994 4.533103 5.602771 6.912449 6.259711 5.395821 4.248875 7.209662 6.675138 4.339094 7.432931 5.772982 8.014040 7.981325 2.742600 0.000000 5.602043 8.417258 6.908305 5.457038 5.173298 3.248294 2.152563 5.065584 5.908064 6.602003 5.895729 4.625429 6.000825 7.582223 6.647203 6.485960 8.060107 6.544494 2.199163 3.166496 9.164164 9.310912 1.078765 5.412404 4.090486 4.074867 5.782211 6.939517 6.786744 6.986352 6.418238 5.148037 6.827862 6.932063 7.537761 5.765665 7.464873 7.814601 7.153317 7.269011 2.759103 4.185388 9.896048 10.104386 0.000000 4.126684 6.832185 3.754486 7.125445 5.773056 5.666462 5.832066 4.436005 4.846696 6.847246 3.857916 6.142703 4.006302 6.850879 4.311887 3.555222 7.198947 2.187570 5.541496 5.844439 7.390699 7.158672 5.640121 1.089064 2.079856 3.932055 5.704306 5.381330 7.748384 7.077773 3.255748 3.768312 4.811228 5.319477 4.538515 3.822481 4.321524 7.524746 2.508990 2.446920 5.756572 6.265443 7.894087 7.425777 5.918610 0.000000 3.972433 7.082489 4.527804 5.981428 4.867863 4.008373 3.789400 3.840076 4.538053 6.245674 3.966657 4.922112 4.015073 6.704616 4.694761 4.151024 7.154147 3.525077 3.531787 4.129325 7.790219 7.717470 3.373177 2.103794 1.083968 2.874003 5.036104 5.429921 6.932677 6.550990 3.871762 3.300029 4.952866 5.448327 5.336477 3.836759 5.148627 7.249273 4.063846 4.161799 3.869068 4.839740 8.434856 8.252990 3.529644 2.400423 0.000000 2.753671 6.481348 4.127859 4.812753 4.285363 3.139234 2.902016 3.592400 4.795575 5.624526 3.343575 3.979505 4.786428 5.882935 3.303521 2.799340 6.026460 2.868888 3.313907 2.886962 6.721364 6.944149 3.154149 2.126493 1.083097 2.818369 5.376202 5.532022 6.200269 6.212491 4.553754 4.370143 5.856976 3.849900 4.181375 2.236910 3.805509 5.933826 3.545922 3.695453 4.021052 3.304229 7.244916 7.615455 3.745621 3.070116 1.838152 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2952584 0.2133000 0.1801318 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= 1.60D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26030011095 -1165.26030011 1 1.160513957280e+03 -7.609365972709e+03 2.837461300999e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590392 LenY= 11323081310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14851 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 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 81.25% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 2.15D+02 4.09D+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= 7.26D+01 1.22D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 5.55D-01 9.59D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 3.00D-03 6.66D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 7.66D-06 2.25D-04. 124 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 1.26D-08 7.64D-06. 40 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.71D-11 3.34D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 2.07D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 887 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.514 13.966 212.369 -3.501 -1.872 225.931 360.674 32.935 321.883 6.218 4.382 373.183 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69165.300S Fri Jan 21 15:23:08 2022 8.79901648e-01 6.76860231e-01 6.69971894e-01 2.53513636e+02 1.39658996e+01 2.12369021e+02 -3.50053174e+00 -1.87162110e+00 2.25931354e+02 -3.4416 -0.4416 -0.0003 0.0005 0.0006 3.7802 31.6618 33.7948 44.0114 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 31.6587 33.7916 44.0072 48.4368 62.6396 63.9498 70.9009 81.2530 81.8108 98.7456 108.9257 121.0859 131.7204 138.3070 152.5618 182.8548 189.5582 217.3255 233.5967 251.0923 270.8160 274.2026 294.3141 316.2202 359.2111 367.8286 382.0158 438.5225 466.9873 485.2904 515.0191 549.0560 562.4015 567.0964 587.8013 613.8698 635.9932 653.4928 666.6093 717.2423 745.1085 749.6835 757.4918 775.6504 784.2293 800.7353 815.1576 842.8005 844.4128 881.1448 882.9097 886.0190 889.4020 898.9978 907.7447 916.7972 920.9643 930.5615 943.0007 955.4177 968.6934 970.5369 1018.4024 1023.1714 1036.9552 1039.3526 1052.6907 1059.5874 1086.0408 1092.5880 1102.7707 1114.1442 1124.9594 1139.3687 1148.7064 1161.7122 1166.2939 1202.5039 1209.6969 1235.3388 1249.2145 1250.5789 1269.1303 1274.1014 1293.4219 1300.3156 1318.0439 1325.0493 1340.9510 1345.5818 1357.9945 1379.2517 1379.9180 1389.9146 1402.8938 1405.3190 1416.4492 1419.0177 1422.0557 1434.2888 1450.0454 1472.3755 1477.0635 1492.1334 1496.2444 1498.9912 1501.2688 1503.1470 1512.8929 1516.2542 1547.9699 1624.2883 1701.3523 1750.2529 1792.7370 2999.3309 3025.9150 3027.0346 3033.4863 3035.1674 3060.7637 3070.1660 3078.3339 3090.5882 3093.8484 3106.5642 3114.8082 3117.2446 3120.2988 3141.0190 3144.4232 3224.1380 3238.4398 3239.8140 3256.5839 3260.2613 3275.2477 3276.9229 4.8533 5.4245 5.1168 4.4605 4.2652 4.8582 5.7155 4.5349 3.7973 4.2083 4.4033 3.7125 2.8241 2.3396 3.2117 2.1205 4.3451 3.1746 5.4871 4.3440 2.2833 3.1559 4.0164 2.6135 5.1358 3.3036 3.1433 2.3709 3.1194 6.4715 2.4872 1.9774 5.1905 1.4496 3.9699 2.9809 4.5872 4.7476 3.4230 3.2467 1.7887 1.2121 2.4859 4.5953 3.1468 2.0736 2.9372 1.4193 1.3568 2.6043 1.4492 1.7525 2.0870 1.6322 5.8799 6.1764 2.1273 2.2579 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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 21-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/CONF39/opt-b3 #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 CONF39 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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 2446.1966722016 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 -0.0662578830 0.000000 3.956144 0.000000 2.262866 3.136084 0.000000 3.422367 4.624249 5.061165 0.000000 2.785861 3.396765 3.504157 2.297136 0.000000 3.147427 5.588450 4.811925 2.286313 2.369394 0.000000 4.402342 7.629406 6.249909 4.114685 4.546348 2.223570 0.000000 2.357735 3.500585 2.442888 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6.765911 3.956018 4.765793 2.622765 3.456267 3.620366 6.028084 1.361486 3.731019 5.251461 0.000000 3.084667 6.223865 3.282262 6.394705 5.568084 5.455750 5.696481 4.524286 5.381962 6.479210 3.364937 5.699402 5.099592 6.117124 2.582473 1.538138 6.058323 0.000000 4.037091 6.330963 5.309366 3.532971 3.004099 1.391408 2.261436 3.163977 4.135062 4.408547 4.199470 2.550833 4.678651 5.450119 5.324320 5.637842 6.025721 5.855938 0.000000 3.489093 6.553412 5.496618 2.879828 3.600164 1.376761 1.307191 3.984786 5.394330 4.853064 4.331019 2.475192 6.060010 5.465468 4.377509 4.637177 5.521778 5.380798 2.217686 0.000000 3.969170 2.232947 3.851022 4.739218 4.477388 6.109030 7.887983 4.736298 5.328795 3.719991 3.908074 4.917390 6.415612 2.238960 3.950712 5.427013 1.432609 6.122136 7.183445 6.685534 0.000000 4.265473 1.360332 3.427785 5.311799 4.448811 6.414310 8.311948 4.469041 4.673620 3.591069 3.757572 5.237498 5.686737 2.199196 4.451750 5.844284 2.234350 6.215188 7.292567 7.189207 1.360310 0.000000 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3.991573 5.812062 6.592414 5.233001 6.342575 3.984489 5.539691 5.955327 5.322597 5.238131 5.571286 5.192881 2.572023 0.000000 3.970158 2.733420 2.688975 5.098723 2.898915 4.937470 6.828450 2.159403 1.092132 2.867825 2.715932 4.246316 2.160641 3.157556 5.043444 5.965605 4.354470 5.688190 5.073971 6.114893 4.706819 3.855189 6.272061 5.271603 5.292408 3.033807 1.766296 0.000000 4.299036 3.237949 4.900433 2.375330 2.075061 3.822973 6.007243 3.413517 3.965339 1.087921 4.113511 2.470344 5.479650 2.127218 5.420290 6.721002 2.922091 7.302588 4.606757 4.909231 4.180115 4.268967 5.847879 7.121988 6.640667 4.154650 3.776982 3.900842 0.000000 4.342979 2.492012 4.121621 3.713514 2.093697 4.394039 6.595348 2.762863 2.641185 1.089503 3.618217 3.258263 4.157402 2.115471 5.533975 6.757073 3.431572 6.979215 4.827435 5.655203 4.287288 3.820809 6.166453 6.672514 6.364687 3.688537 2.441372 2.359295 1.764408 0.000000 4.062716 4.720658 2.554279 6.343838 4.249294 5.360259 6.590479 2.813536 2.174747 4.905004 2.882377 5.276268 1.090516 5.086032 4.888362 5.165905 5.955781 4.294778 5.179625 6.241873 6.154677 5.437645 5.986853 3.551380 3.866509 2.926431 3.073680 2.513531 5.936405 4.686366 0.000000 4.570617 5.603486 3.827362 6.136225 4.054260 4.725612 5.799808 2.803428 2.181266 4.996138 3.607112 4.948377 1.094470 5.650417 5.687303 5.886837 6.634634 5.136553 4.123992 5.687587 7.163777 6.567972 4.897995 3.987808 3.734656 2.452717 2.518568 3.076906 5.863627 4.734632 1.770354 0.000000 5.384818 5.168675 3.969283 6.923954 4.648564 5.983173 7.377792 3.489355 2.170029 5.111010 4.145919 5.835758 1.092621 5.602943 6.411766 6.830442 6.731033 6.035170 5.558797 7.080276 7.029190 6.139083 6.511899 5.161614 5.221758 3.663536 2.498810 2.494203 6.059219 4.546211 1.767491 1.768198 0.000000 2.021597 4.858871 3.651269 4.106287 4.411068 4.449088 5.264558 4.326753 5.648725 4.894667 3.170768 4.081740 6.301411 4.217046 1.090857 2.168922 3.500949 3.520991 5.584850 4.276346 3.832931 4.639602 5.975894 4.356045 4.454404 4.544554 6.409310 5.716586 5.354526 5.795400 5.863788 6.550684 7.297319 0.000000 2.073964 4.109895 2.363539 5.035992 4.522766 5.195079 6.252528 3.990330 4.961463 4.861042 2.490265 4.725771 5.407235 3.982531 1.091102 2.175796 3.553975 2.836492 6.100703 5.363605 3.388048 3.754557 6.660270 3.824599 4.365497 4.388248 5.908598 4.835401 5.608083 5.515175 4.765319 5.860292 6.296575 1.778492 0.000000 2.723236 6.556852 4.261056 5.281765 5.252670 4.461486 4.324966 4.717082 6.016371 6.261753 3.759880 4.850792 6.157842 6.002257 2.155709 1.094021 5.671267 2.181061 5.157707 3.926344 6.072708 6.578739 5.059242 2.771418 2.794102 4.376872 6.790488 6.432836 6.817348 7.028222 5.640329 6.053247 7.219669 2.476666 3.072905 0.000000 3.365496 6.541145 4.286748 6.256780 6.146351 5.881045 6.036806 5.539703 6.678410 6.865271 4.216101 5.949787 6.790878 6.232868 2.107800 1.095890 5.702422 2.155776 6.676013 5.493267 5.690442 6.217305 6.737007 3.483967 4.070466 5.469172 7.597074 6.841671 7.501385 7.603223 6.067627 6.916355 7.769773 2.437539 2.477508 1.750863 0.000000 3.453610 3.270389 4.498863 2.777945 3.519404 4.594855 6.322991 4.337249 5.371566 3.014810 3.908304 3.367069 6.645044 2.167886 3.774727 5.242311 1.077964 6.261186 5.857219 5.031156 2.266435 3.284880 6.748126 6.701813 6.538650 5.050374 5.762543 5.132296 3.015337 3.991701 6.607593 7.117997 7.431022 3.268728 3.852384 5.487926 5.656525 0.000000 4.135653 7.252140 4.298520 7.386580 6.649169 6.379988 6.339610 5.597252 6.405207 7.574634 4.459838 6.720936 5.984473 7.180451 3.464134 2.157481 7.052328 1.097842 6.723924 6.159938 7.033222 7.153110 6.685351 2.107597 3.182705 5.292498 7.364787 6.715819 8.387266 8.074163 5.128773 5.958856 6.868058 4.281538 3.673773 2.640077 2.330541 7.221884 0.000000 3.217176 5.669550 2.697932 6.638051 5.588461 5.924586 6.492027 4.465434 5.106584 6.304349 3.162076 5.944124 4.803200 5.789486 2.690935 2.161463 5.781539 1.096372 6.349987 6.050838 5.635448 5.565164 6.667680 2.126618 3.288309 4.453187 6.148186 5.226770 7.212787 6.706650 3.875565 5.056043 5.640239 3.720132 2.509558 3.064177 2.604413 6.157688 1.744917 0.000000 4.469327 6.141203 5.328793 3.934137 2.892171 2.161842 3.320467 2.995040 3.593179 4.185113 4.311669 2.874565 4.144646 5.386169 5.854729 6.268086 6.180242 6.320503 1.076211 3.241953 7.308679 7.237144 2.240160 5.304588 4.243119 2.340763 3.220157 4.573531 4.432498 4.367343 4.836027 3.587561 4.890719 6.210328 6.495777 5.925448 7.337629 6.157921 7.230880 6.675644 0.000000 3.448350 6.550018 5.645480 2.745689 3.970299 2.142267 2.137678 4.465348 5.958392 5.025615 4.521579 2.742048 6.714075 5.399918 4.061481 4.401671 5.191379 5.418348 3.242689 1.077993 6.324776 7.014330 3.198510 5.254082 4.347626 4.101084 6.195236 6.541984 5.011537 5.955853 6.788001 6.463298 7.755952 3.710446 5.074149 3.680248 5.104979 4.549420 6.162221 6.084483 4.217431 0.000000 4.547836 3.272016 4.540058 5.433065 5.429214 6.851740 8.474428 5.658632 6.322064 4.746423 4.671533 5.721376 7.326779 3.286111 4.196720 5.591169 2.257568 6.397618 7.995496 7.265905 1.078483 2.179284 8.876822 7.251705 7.588936 6.513618 6.995204 5.712424 5.128219 5.357777 6.967476 8.061858 7.960820 3.930073 3.567798 6.274600 5.647220 2.760169 7.204000 5.909848 8.210474 6.776509 0.000000 5.027642 2.072762 3.776679 6.359358 5.322391 7.333415 9.198749 5.148238 5.118760 4.485757 4.380173 6.210290 5.944785 3.193850 5.097505 6.372118 3.303229 6.565107 8.127802 8.123988 2.242884 1.076647 9.204851 7.121184 7.611030 6.157457 5.816434 4.187510 5.216994 4.533103 5.602771 6.912449 6.259711 5.395821 4.248875 7.209662 6.675138 4.339094 7.432931 5.772982 8.014040 7.981325 2.742600 0.000000 5.602043 8.417258 6.908305 5.457038 5.173298 3.248294 2.152563 5.065584 5.908064 6.602003 5.895729 4.625429 6.000825 7.582223 6.647203 6.485960 8.060107 6.544494 2.199163 3.166496 9.164164 9.310912 1.078765 5.412404 4.090486 4.074867 5.782211 6.939517 6.786744 6.986352 6.418238 5.148037 6.827862 6.932063 7.537761 5.765665 7.464873 7.814601 7.153317 7.269011 2.759103 4.185388 9.896048 10.104386 0.000000 4.126684 6.832185 3.754486 7.125445 5.773056 5.666462 5.832066 4.436005 4.846696 6.847246 3.857916 6.142703 4.006302 6.850879 4.311887 3.555222 7.198947 2.187570 5.541496 5.844439 7.390699 7.158672 5.640121 1.089064 2.079856 3.932055 5.704306 5.381330 7.748384 7.077773 3.255748 3.768312 4.811228 5.319477 4.538515 3.822481 4.321524 7.524746 2.508990 2.446920 5.756572 6.265443 7.894087 7.425777 5.918610 0.000000 3.972433 7.082489 4.527804 5.981428 4.867863 4.008373 3.789400 3.840076 4.538053 6.245674 3.966657 4.922112 4.015073 6.704616 4.694761 4.151024 7.154147 3.525077 3.531787 4.129325 7.790219 7.717470 3.373177 2.103794 1.083968 2.874003 5.036104 5.429921 6.932677 6.550990 3.871762 3.300029 4.952866 5.448327 5.336477 3.836759 5.148627 7.249273 4.063846 4.161799 3.869068 4.839740 8.434856 8.252990 3.529644 2.400423 0.000000 2.753671 6.481348 4.127859 4.812753 4.285363 3.139234 2.902016 3.592400 4.795575 5.624526 3.343575 3.979505 4.786428 5.882935 3.303521 2.799340 6.026460 2.868888 3.313907 2.886962 6.721364 6.944149 3.154149 2.126493 1.083097 2.818369 5.376202 5.532022 6.200269 6.212491 4.553754 4.370143 5.856976 3.849900 4.181375 2.236910 3.805509 5.933826 3.545922 3.695453 4.021052 3.304229 7.244916 7.615455 3.745621 3.070116 1.838152 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2952584 0.2133000 0.1801318 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= 1.60D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26030011081 -1165.26030011093 -0.000000000121 -1165.26030011 2 1.160513957264e+03 -7.609365970923e+03 2.837461299230e+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. PT754.600S Fri Jan 21 15:24:46 2022 GINC-ESTREMERA PAULAPLA 21-Jan-2022 0 Wavefunction pefurazoate CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2603001 RMSD=2.522e-09 Dipole=-0.90847,-0.4274758,0.8204727 Quadrupole=-8.2823866,8.8311209,-0.5487343,0.4215315,6.3954522,9.8605391 PG=C01 [X(C18H23N3O4)] 0 0.1223314621 -1.0466642108 -0.4194562765 0 -3.5478086429 0.294114878 0.1997817122 0 -1.2012109757 -1.4210374541 1.3773866688 0 0.0095157727 1.7705208936 -2.359388181 0 -0.4541237159 1.6615264377 -0.1121693388 0 1.7733484162 1.586489929 -0.9163865364 0 3.9048831557 1.0475063718 -1.2485332707 0 -0.1850437478 0.7754496751 1.0448988192 0 -0.8721382357 1.2493707303 2.3285851449 0 -1.8742900457 1.9575118076 -0.411739642 0 -0.5162356728 -0.6909562498 0.7072631635 0 0.3775383413 1.66515241 -1.2082146491 0 -0.242378495 0.6372542139 3.5843006645 0 -2.6922303444 0.760829339 -0.7653745261 0 -0.0173859537 -2.4093154373 -0.8938534465 0 1.169952665 -3.2726183709 -0.4841934378 0 -2.7434495744 -0.0510806484 -1.8570811422 0 1.3231429438 -3.490032395 1.0307760249 0 2.4971241207 2.1737366145 0.1167184413 0 2.6878847553 0.9335787525 -1.7118740303 0 -3.682567161 -1.0880805443 -1.5487680759 0 -4.1357177092 -0.8295114436 -0.2924874701 0 3.7986218172 1.8305499069 -0.1131181588 0 2.0438178679 -2.4275148224 1.8237948287 0 2.7072812451 -1.3683171389 1.3653312805 0 0.8914209189 0.7708221111 1.2111618863 0 -0.7871583215 2.3401015804 2.3665987477 0 -1.9346084484 0.9994334421 2.2906421686 0 -1.8791304122 2.6698322999 -1.2340220547 0 -2.3105373054 2.4413879416 0.461511938 0 -0.3307722147 -0.4496202201 3.5735251485 0 0.8189060059 0.8938693254 3.6597166789 0 -0.7424397651 1.0099051638 4.4814576642 0 -0.0776511387 -2.3171930941 -1.9791413447 0 -0.9569562413 -2.8150598647 -0.5155894136 0 2.0897940289 -2.8637577289 -0.9126878394 0 1.0155092958 -4.2453215639 -0.9647867033 0 -2.1597486618 0.0806162154 -2.7537163335 0 1.8613612183 -4.4320230292 1.1987974119 0 0.3315167785 -3.6391998021 1.4740115163 0 2.024439554 2.7891863949 0.8623869053 0 2.3757846252 0.3976714734 -2.5936136339 0 -3.9816468494 -1.9113161221 -2.1780213925 0 -4.8369227152 -1.3210729255 0.3600819534 0 4.667784979 2.1065388745 0.4631792238 0 2.0238266095 -2.5947970608 2.8997485782 0 3.2180002717 -0.6959639614 2.0451056691 0 2.7757979483 -1.12261207 0.3126997154 Gaussian 16 21-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/CONF39/opt-b3 #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 CONF39 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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 2446.1966722016 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 -0.0662578830 0.000000 3.956144 0.000000 2.262866 3.136084 0.000000 3.422367 4.624249 5.061165 0.000000 2.785861 3.396765 3.504157 2.297136 0.000000 3.147427 5.588450 4.811925 2.286313 2.369394 0.000000 4.402342 7.629406 6.249909 4.114685 4.546348 2.223570 0.000000 2.357735 3.500585 2.442888 3.552068 1.482006 2.887858 4.696951 0.000000 3.716514 3.550145 2.853795 4.798542 2.510357 4.200249 5.971303 1.531193 0.000000 3.607164 2.437522 3.881830 2.716068 1.481291 3.701026 5.909922 2.524405 3.002524 0.000000 1.343054 3.227745 1.204689 3.967321 2.491887 3.614581 5.137478 1.540789 2.553472 3.179758 0.000000 2.835704 4.389823 4.324622 1.213154 1.375860 1.428159 3.581239 2.486884 3.774059 2.406362 3.165302 0.000000 4.358746 4.743267 3.166448 6.056004 3.841596 5.021991 6.381565 2.543806 1.532353 4.513818 3.180642 4.940554 0.000000 3.362804 1.371628 3.402221 3.295419 2.499411 4.543777 6.620992 3.092457 3.622705 1.492023 3.001882 3.230695 4.993668 0.000000 1.449618 4.579133 2.745299 4.429396 4.168156 4.378778 5.240192 3.732238 4.949818 4.769665 2.401080 4.105615 5.420892 4.149833 0.000000 2.461011 5.953711 3.537831 5.504200 5.207861 4.915466 5.169868 4.534423 5.703529 6.052018 3.305719 5.053089 5.816737 5.591442 1.524102 0.000000 3.357179 2.235361 3.836283 3.339066 3.349441 4.895713 6.765911 3.956018 4.765793 2.622765 3.456267 3.620366 6.028084 1.361486 3.731019 5.251461 0.000000 3.084667 6.223865 3.282262 6.394705 5.568084 5.455750 5.696481 4.524286 5.381962 6.479210 3.364937 5.699402 5.099592 6.117124 2.582473 1.538138 6.058323 0.000000 4.037091 6.330963 5.309366 3.532971 3.004099 1.391408 2.261436 3.163977 4.135062 4.408547 4.199470 2.550833 4.678651 5.450119 5.324320 5.637842 6.025721 5.855938 0.000000 3.489093 6.553412 5.496618 2.879828 3.600164 1.376761 1.307191 3.984786 5.394330 4.853064 4.331019 2.475192 6.060010 5.465468 4.377509 4.637177 5.521778 5.380798 2.217686 0.000000 3.969170 2.232947 3.851022 4.739218 4.477388 6.109030 7.887983 4.736298 5.328795 3.719991 3.908074 4.917390 6.415612 2.238960 3.950712 5.427013 1.432609 6.122136 7.183445 6.685534 0.000000 4.265473 1.360332 3.427785 5.311799 4.448811 6.414310 8.311948 4.469041 4.673620 3.591069 3.757572 5.237498 5.686737 2.199196 4.451750 5.844284 2.234350 6.215188 7.292567 7.189207 1.360310 0.000000 4.678388 7.511896 6.147581 4.405299 4.256103 2.192382 1.383335 4.280634 5.302422 5.682185 5.064486 3.595887 5.605760 6.610666 5.757423 5.752384 7.027136 5.978719 1.365466 2.143435 8.157676 8.370295 0.000000 3.260527 6.427361 3.426732 6.265853 5.167971 4.867646 4.997853 3.979131 4.719862 6.291076 3.288792 5.359057 4.209380 6.268930 3.410939 2.608572 6.489547 1.509038 4.928601 4.920643 6.779362 6.724502 4.996207 0.000000 3.157672 6.576347 3.908866 5.568104 4.621411 3.848292 3.755362 3.614410 4.537884 5.933794 3.359008 4.610074 4.200790 6.182871 3.689364 3.067651 6.467575 2.555277 3.761561 3.842954 7.028561 7.061537 3.689117 1.331267 0.000000 2.560014 4.577871 3.034961 3.811297 2.086876 2.443271 3.899693 1.089239 2.141911 3.419240 2.090982 2.630073 2.633463 4.092597 3.920497 4.393315 4.827207 4.286468 2.396718 3.434809 5.656333 5.485814 3.365792 3.454374 2.810166 0.000000 4.478778 4.062308 3.911029 4.826392 2.591460 4.231089 6.062610 2.134846 1.094696 3.007889 3.466137 3.819865 2.163163 3.991573 5.812062 6.592414 5.233001 6.342575 3.984489 5.539691 5.955327 5.322597 5.238131 5.571286 5.192881 2.572023 0.000000 3.970158 2.733420 2.688975 5.098723 2.898915 4.937470 6.828450 2.159403 1.092132 2.867825 2.715932 4.246316 2.160641 3.157556 5.043444 5.965605 4.354470 5.688190 5.073971 6.114893 4.706819 3.855189 6.272061 5.271603 5.292408 3.033807 1.766296 0.000000 4.299036 3.237949 4.900433 2.375330 2.075061 3.822973 6.007243 3.413517 3.965339 1.087921 4.113511 2.470344 5.479650 2.127218 5.420290 6.721002 2.922091 7.302588 4.606757 4.909231 4.180115 4.268967 5.847879 7.121988 6.640667 4.154650 3.776982 3.900842 0.000000 4.342979 2.492012 4.121621 3.713514 2.093697 4.394039 6.595348 2.762863 2.641185 1.089503 3.618217 3.258263 4.157402 2.115471 5.533975 6.757073 3.431572 6.979215 4.827435 5.655203 4.287288 3.820809 6.166453 6.672514 6.364687 3.688537 2.441372 2.359295 1.764408 0.000000 4.062716 4.720658 2.554279 6.343838 4.249294 5.360259 6.590479 2.813536 2.174747 4.905004 2.882377 5.276268 1.090516 5.086032 4.888362 5.165905 5.955781 4.294778 5.179625 6.241873 6.154677 5.437645 5.986853 3.551380 3.866509 2.926431 3.073680 2.513531 5.936405 4.686366 0.000000 4.570617 5.603486 3.827362 6.136225 4.054260 4.725612 5.799808 2.803428 2.181266 4.996138 3.607112 4.948377 1.094470 5.650417 5.687303 5.886837 6.634634 5.136553 4.123992 5.687587 7.163777 6.567972 4.897995 3.987808 3.734656 2.452717 2.518568 3.076906 5.863627 4.734632 1.770354 0.000000 5.384818 5.168675 3.969283 6.923954 4.648564 5.983173 7.377792 3.489355 2.170029 5.111010 4.145919 5.835758 1.092621 5.602943 6.411766 6.830442 6.731033 6.035170 5.558797 7.080276 7.029190 6.139083 6.511899 5.161614 5.221758 3.663536 2.498810 2.494203 6.059219 4.546211 1.767491 1.768198 0.000000 2.021597 4.858871 3.651269 4.106287 4.411068 4.449088 5.264558 4.326753 5.648725 4.894667 3.170768 4.081740 6.301411 4.217046 1.090857 2.168922 3.500949 3.520991 5.584850 4.276346 3.832931 4.639602 5.975894 4.356045 4.454404 4.544554 6.409310 5.716586 5.354526 5.795400 5.863788 6.550684 7.297319 0.000000 2.073964 4.109895 2.363539 5.035992 4.522766 5.195079 6.252528 3.990330 4.961463 4.861042 2.490265 4.725771 5.407235 3.982531 1.091102 2.175796 3.553975 2.836492 6.100703 5.363605 3.388048 3.754557 6.660270 3.824599 4.365497 4.388248 5.908598 4.835401 5.608083 5.515175 4.765319 5.860292 6.296575 1.778492 0.000000 2.723236 6.556852 4.261056 5.281765 5.252670 4.461486 4.324966 4.717082 6.016371 6.261753 3.759880 4.850792 6.157842 6.002257 2.155709 1.094021 5.671267 2.181061 5.157707 3.926344 6.072708 6.578739 5.059242 2.771418 2.794102 4.376872 6.790488 6.432836 6.817348 7.028222 5.640329 6.053247 7.219669 2.476666 3.072905 0.000000 3.365496 6.541145 4.286748 6.256780 6.146351 5.881045 6.036806 5.539703 6.678410 6.865271 4.216101 5.949787 6.790878 6.232868 2.107800 1.095890 5.702422 2.155776 6.676013 5.493267 5.690442 6.217305 6.737007 3.483967 4.070466 5.469172 7.597074 6.841671 7.501385 7.603223 6.067627 6.916355 7.769773 2.437539 2.477508 1.750863 0.000000 3.453610 3.270389 4.498863 2.777945 3.519404 4.594855 6.322991 4.337249 5.371566 3.014810 3.908304 3.367069 6.645044 2.167886 3.774727 5.242311 1.077964 6.261186 5.857219 5.031156 2.266435 3.284880 6.748126 6.701813 6.538650 5.050374 5.762543 5.132296 3.015337 3.991701 6.607593 7.117997 7.431022 3.268728 3.852384 5.487926 5.656525 0.000000 4.135653 7.252140 4.298520 7.386580 6.649169 6.379988 6.339610 5.597252 6.405207 7.574634 4.459838 6.720936 5.984473 7.180451 3.464134 2.157481 7.052328 1.097842 6.723924 6.159938 7.033222 7.153110 6.685351 2.107597 3.182705 5.292498 7.364787 6.715819 8.387266 8.074163 5.128773 5.958856 6.868058 4.281538 3.673773 2.640077 2.330541 7.221884 0.000000 3.217176 5.669550 2.697932 6.638051 5.588461 5.924586 6.492027 4.465434 5.106584 6.304349 3.162076 5.944124 4.803200 5.789486 2.690935 2.161463 5.781539 1.096372 6.349987 6.050838 5.635448 5.565164 6.667680 2.126618 3.288309 4.453187 6.148186 5.226770 7.212787 6.706650 3.875565 5.056043 5.640239 3.720132 2.509558 3.064177 2.604413 6.157688 1.744917 0.000000 4.469327 6.141203 5.328793 3.934137 2.892171 2.161842 3.320467 2.995040 3.593179 4.185113 4.311669 2.874565 4.144646 5.386169 5.854729 6.268086 6.180242 6.320503 1.076211 3.241953 7.308679 7.237144 2.240160 5.304588 4.243119 2.340763 3.220157 4.573531 4.432498 4.367343 4.836027 3.587561 4.890719 6.210328 6.495777 5.925448 7.337629 6.157921 7.230880 6.675644 0.000000 3.448350 6.550018 5.645480 2.745689 3.970299 2.142267 2.137678 4.465348 5.958392 5.025615 4.521579 2.742048 6.714075 5.399918 4.061481 4.401671 5.191379 5.418348 3.242689 1.077993 6.324776 7.014330 3.198510 5.254082 4.347626 4.101084 6.195236 6.541984 5.011537 5.955853 6.788001 6.463298 7.755952 3.710446 5.074149 3.680248 5.104979 4.549420 6.162221 6.084483 4.217431 0.000000 4.547836 3.272016 4.540058 5.433065 5.429214 6.851740 8.474428 5.658632 6.322064 4.746423 4.671533 5.721376 7.326779 3.286111 4.196720 5.591169 2.257568 6.397618 7.995496 7.265905 1.078483 2.179284 8.876822 7.251705 7.588936 6.513618 6.995204 5.712424 5.128219 5.357777 6.967476 8.061858 7.960820 3.930073 3.567798 6.274600 5.647220 2.760169 7.204000 5.909848 8.210474 6.776509 0.000000 5.027642 2.072762 3.776679 6.359358 5.322391 7.333415 9.198749 5.148238 5.118760 4.485757 4.380173 6.210290 5.944785 3.193850 5.097505 6.372118 3.303229 6.565107 8.127802 8.123988 2.242884 1.076647 9.204851 7.121184 7.611030 6.157457 5.816434 4.187510 5.216994 4.533103 5.602771 6.912449 6.259711 5.395821 4.248875 7.209662 6.675138 4.339094 7.432931 5.772982 8.014040 7.981325 2.742600 0.000000 5.602043 8.417258 6.908305 5.457038 5.173298 3.248294 2.152563 5.065584 5.908064 6.602003 5.895729 4.625429 6.000825 7.582223 6.647203 6.485960 8.060107 6.544494 2.199163 3.166496 9.164164 9.310912 1.078765 5.412404 4.090486 4.074867 5.782211 6.939517 6.786744 6.986352 6.418238 5.148037 6.827862 6.932063 7.537761 5.765665 7.464873 7.814601 7.153317 7.269011 2.759103 4.185388 9.896048 10.104386 0.000000 4.126684 6.832185 3.754486 7.125445 5.773056 5.666462 5.832066 4.436005 4.846696 6.847246 3.857916 6.142703 4.006302 6.850879 4.311887 3.555222 7.198947 2.187570 5.541496 5.844439 7.390699 7.158672 5.640121 1.089064 2.079856 3.932055 5.704306 5.381330 7.748384 7.077773 3.255748 3.768312 4.811228 5.319477 4.538515 3.822481 4.321524 7.524746 2.508990 2.446920 5.756572 6.265443 7.894087 7.425777 5.918610 0.000000 3.972433 7.082489 4.527804 5.981428 4.867863 4.008373 3.789400 3.840076 4.538053 6.245674 3.966657 4.922112 4.015073 6.704616 4.694761 4.151024 7.154147 3.525077 3.531787 4.129325 7.790219 7.717470 3.373177 2.103794 1.083968 2.874003 5.036104 5.429921 6.932677 6.550990 3.871762 3.300029 4.952866 5.448327 5.336477 3.836759 5.148627 7.249273 4.063846 4.161799 3.869068 4.839740 8.434856 8.252990 3.529644 2.400423 0.000000 2.753671 6.481348 4.127859 4.812753 4.285363 3.139234 2.902016 3.592400 4.795575 5.624526 3.343575 3.979505 4.786428 5.882935 3.303521 2.799340 6.026460 2.868888 3.313907 2.886962 6.721364 6.944149 3.154149 2.126493 1.083097 2.818369 5.376202 5.532022 6.200269 6.212491 4.553754 4.370143 5.856976 3.849900 4.181375 2.236910 3.805509 5.933826 3.545922 3.695453 4.021052 3.304229 7.244916 7.615455 3.745621 3.070116 1.838152 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2952584 0.2133000 0.1801318 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= 1.60D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 712 712 712 712 712 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26030011081 -1165.26030011 1 1.160513957545e+03 -7.609365974889e+03 2.837461302914e+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 4.6766 265.12 0.0318 0.000 92 93 0.69984 -1165.08843871 2 Singlet-A 4.9362 251.18 0.0215 0.000 89 93 0.13389 91 93 0.67353 3 Singlet-A 5.1756 239.55 0.0455 0.000 89 93 0.50366 89 94 -0.14195 90 93 -0.34223 91 93 -0.16383 92 94 -0.13106 4 Singlet-A 5.3255 232.81 0.0065 0.000 89 93 0.31153 90 93 0.60400 92 94 -0.12879 5 Singlet-A 5.4178 228.84 0.0382 0.000 88 93 -0.25018 89 93 0.17299 92 94 0.53201 92 95 -0.14211 92 96 -0.16653 92 97 0.15788 6 Singlet-A 5.4621 226.99 0.0158 0.000 83 93 0.12065 85 93 0.21119 86 93 0.19807 87 93 -0.19049 88 93 0.44364 89 94 0.10240 91 94 0.10976 92 94 0.26728 7 Singlet-A 5.5959 221.56 0.0181 0.000 85 93 -0.15625 86 93 -0.32149 87 93 0.18837 88 93 0.41485 88 94 0.10130 89 93 -0.13741 89 94 -0.19334 91 94 -0.18395 8 Singlet-A 5.6959 217.67 0.0250 0.000 92 95 0.59614 92 96 -0.12184 92 98 -0.22898 92 99 -0.17838 92 100 0.12644 9 Singlet-A 5.7126 217.04 0.0071 0.000 86 93 -0.16399 87 93 0.11701 91 94 0.63004 91 95 -0.14286 10 Singlet-A 5.8264 212.80 0.1364 0.000 83 93 0.10280 85 93 -0.10767 86 93 0.31593 89 93 -0.14878 89 94 -0.28477 89 96 0.10639 89 97 -0.10162 90 94 0.15757 92 94 0.17264 92 96 0.32751 92 97 -0.16132 PT29397.700S Fri Jan 21 16:26:07 2022 GINC-ESTREMERA PAULAPLA 21-Jan-2022 0 Electronic spectrum pefurazoate CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2603001 RMSD=4.261e-09 PG=C01 [X(C18H23N3O4)] 0 0.1223314621 -1.0466642108 -0.4194562765 0 -3.5478086429 0.294114878 0.1997817122 0 -1.2012109757 -1.4210374541 1.3773866688 0 0.0095157727 1.7705208936 -2.359388181 0 -0.4541237159 1.6615264377 -0.1121693388 0 1.7733484162 1.586489929 -0.9163865364 0 3.9048831557 1.0475063718 -1.2485332707 0 -0.1850437478 0.7754496751 1.0448988192 0 -0.8721382357 1.2493707303 2.3285851449 0 -1.8742900457 1.9575118076 -0.411739642 0 -0.5162356728 -0.6909562498 0.7072631635 0 0.3775383413 1.66515241 -1.2082146491 0 -0.242378495 0.6372542139 3.5843006645 0 -2.6922303444 0.760829339 -0.7653745261 0 -0.0173859537 -2.4093154373 -0.8938534465 0 1.169952665 -3.2726183709 -0.4841934378 0 -2.7434495744 -0.0510806484 -1.8570811422 0 1.3231429438 -3.490032395 1.0307760249 0 2.4971241207 2.1737366145 0.1167184413 0 2.6878847553 0.9335787525 -1.7118740303 0 -3.682567161 -1.0880805443 -1.5487680759 0 -4.1357177092 -0.8295114436 -0.2924874701 0 3.7986218172 1.8305499069 -0.1131181588 0 2.0438178679 -2.4275148224 1.8237948287 0 2.7072812451 -1.3683171389 1.3653312805 0 0.8914209189 0.7708221111 1.2111618863 0 -0.7871583215 2.3401015804 2.3665987477 0 -1.9346084484 0.9994334421 2.2906421686 0 -1.8791304122 2.6698322999 -1.2340220547 0 -2.3105373054 2.4413879416 0.461511938 0 -0.3307722147 -0.4496202201 3.5735251485 0 0.8189060059 0.8938693254 3.6597166789 0 -0.7424397651 1.0099051638 4.4814576642 0 -0.0776511387 -2.3171930941 -1.9791413447 0 -0.9569562413 -2.8150598647 -0.5155894136 0 2.0897940289 -2.8637577289 -0.9126878394 0 1.0155092958 -4.2453215639 -0.9647867033 0 -2.1597486618 0.0806162154 -2.7537163335 0 1.8613612183 -4.4320230292 1.1987974119 0 0.3315167785 -3.6391998021 1.4740115163 0 2.024439554 2.7891863949 0.8623869053 0 2.3757846252 0.3976714734 -2.5936136339 0 -3.9816468494 -1.9113161221 -2.1780213925 0 -4.8369227152 -1.3210729255 0.3600819534 0 4.667784979 2.1065388745 0.4631792238 0 2.0238266095 -2.5947970608 2.8997485782 0 3.2180002717 -0.6959639614 2.0451056691 0 2.7757979483 -1.12261207 0.3126997154 Gaussian 16 21-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/CONF39/opt-b3 #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 CONF39 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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 2446.1966722016 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 -0.0662578830 0.000000 3.956144 0.000000 2.262866 3.136084 0.000000 3.422367 4.624249 5.061165 0.000000 2.785861 3.396765 3.504157 2.297136 0.000000 3.147427 5.588450 4.811925 2.286313 2.369394 0.000000 4.402342 7.629406 6.249909 4.114685 4.546348 2.223570 0.000000 2.357735 3.500585 2.442888 3.552068 1.482006 2.887858 4.696951 0.000000 3.716514 3.550145 2.853795 4.798542 2.510357 4.200249 5.971303 1.531193 0.000000 3.607164 2.437522 3.881830 2.716068 1.481291 3.701026 5.909922 2.524405 3.002524 0.000000 1.343054 3.227745 1.204689 3.967321 2.491887 3.614581 5.137478 1.540789 2.553472 3.179758 0.000000 2.835704 4.389823 4.324622 1.213154 1.375860 1.428159 3.581239 2.486884 3.774059 2.406362 3.165302 0.000000 4.358746 4.743267 3.166448 6.056004 3.841596 5.021991 6.381565 2.543806 1.532353 4.513818 3.180642 4.940554 0.000000 3.362804 1.371628 3.402221 3.295419 2.499411 4.543777 6.620992 3.092457 3.622705 1.492023 3.001882 3.230695 4.993668 0.000000 1.449618 4.579133 2.745299 4.429396 4.168156 4.378778 5.240192 3.732238 4.949818 4.769665 2.401080 4.105615 5.420892 4.149833 0.000000 2.461011 5.953711 3.537831 5.504200 5.207861 4.915466 5.169868 4.534423 5.703529 6.052018 3.305719 5.053089 5.816737 5.591442 1.524102 0.000000 3.357179 2.235361 3.836283 3.339066 3.349441 4.895713 6.765911 3.956018 4.765793 2.622765 3.456267 3.620366 6.028084 1.361486 3.731019 5.251461 0.000000 3.084667 6.223865 3.282262 6.394705 5.568084 5.455750 5.696481 4.524286 5.381962 6.479210 3.364937 5.699402 5.099592 6.117124 2.582473 1.538138 6.058323 0.000000 4.037091 6.330963 5.309366 3.532971 3.004099 1.391408 2.261436 3.163977 4.135062 4.408547 4.199470 2.550833 4.678651 5.450119 5.324320 5.637842 6.025721 5.855938 0.000000 3.489093 6.553412 5.496618 2.879828 3.600164 1.376761 1.307191 3.984786 5.394330 4.853064 4.331019 2.475192 6.060010 5.465468 4.377509 4.637177 5.521778 5.380798 2.217686 0.000000 3.969170 2.232947 3.851022 4.739218 4.477388 6.109030 7.887983 4.736298 5.328795 3.719991 3.908074 4.917390 6.415612 2.238960 3.950712 5.427013 1.432609 6.122136 7.183445 6.685534 0.000000 4.265473 1.360332 3.427785 5.311799 4.448811 6.414310 8.311948 4.469041 4.673620 3.591069 3.757572 5.237498 5.686737 2.199196 4.451750 5.844284 2.234350 6.215188 7.292567 7.189207 1.360310 0.000000 4.678388 7.511896 6.147581 4.405299 4.256103 2.192382 1.383335 4.280634 5.302422 5.682185 5.064486 3.595887 5.605760 6.610666 5.757423 5.752384 7.027136 5.978719 1.365466 2.143435 8.157676 8.370295 0.000000 3.260527 6.427361 3.426732 6.265853 5.167971 4.867646 4.997853 3.979131 4.719862 6.291076 3.288792 5.359057 4.209380 6.268930 3.410939 2.608572 6.489547 1.509038 4.928601 4.920643 6.779362 6.724502 4.996207 0.000000 3.157672 6.576347 3.908866 5.568104 4.621411 3.848292 3.755362 3.614410 4.537884 5.933794 3.359008 4.610074 4.200790 6.182871 3.689364 3.067651 6.467575 2.555277 3.761561 3.842954 7.028561 7.061537 3.689117 1.331267 0.000000 2.560014 4.577871 3.034961 3.811297 2.086876 2.443271 3.899693 1.089239 2.141911 3.419240 2.090982 2.630073 2.633463 4.092597 3.920497 4.393315 4.827207 4.286468 2.396718 3.434809 5.656333 5.485814 3.365792 3.454374 2.810166 0.000000 4.478778 4.062308 3.911029 4.826392 2.591460 4.231089 6.062610 2.134846 1.094696 3.007889 3.466137 3.819865 2.163163 3.991573 5.812062 6.592414 5.233001 6.342575 3.984489 5.539691 5.955327 5.322597 5.238131 5.571286 5.192881 2.572023 0.000000 3.970158 2.733420 2.688975 5.098723 2.898915 4.937470 6.828450 2.159403 1.092132 2.867825 2.715932 4.246316 2.160641 3.157556 5.043444 5.965605 4.354470 5.688190 5.073971 6.114893 4.706819 3.855189 6.272061 5.271603 5.292408 3.033807 1.766296 0.000000 4.299036 3.237949 4.900433 2.375330 2.075061 3.822973 6.007243 3.413517 3.965339 1.087921 4.113511 2.470344 5.479650 2.127218 5.420290 6.721002 2.922091 7.302588 4.606757 4.909231 4.180115 4.268967 5.847879 7.121988 6.640667 4.154650 3.776982 3.900842 0.000000 4.342979 2.492012 4.121621 3.713514 2.093697 4.394039 6.595348 2.762863 2.641185 1.089503 3.618217 3.258263 4.157402 2.115471 5.533975 6.757073 3.431572 6.979215 4.827435 5.655203 4.287288 3.820809 6.166453 6.672514 6.364687 3.688537 2.441372 2.359295 1.764408 0.000000 4.062716 4.720658 2.554279 6.343838 4.249294 5.360259 6.590479 2.813536 2.174747 4.905004 2.882377 5.276268 1.090516 5.086032 4.888362 5.165905 5.955781 4.294778 5.179625 6.241873 6.154677 5.437645 5.986853 3.551380 3.866509 2.926431 3.073680 2.513531 5.936405 4.686366 0.000000 4.570617 5.603486 3.827362 6.136225 4.054260 4.725612 5.799808 2.803428 2.181266 4.996138 3.607112 4.948377 1.094470 5.650417 5.687303 5.886837 6.634634 5.136553 4.123992 5.687587 7.163777 6.567972 4.897995 3.987808 3.734656 2.452717 2.518568 3.076906 5.863627 4.734632 1.770354 0.000000 5.384818 5.168675 3.969283 6.923954 4.648564 5.983173 7.377792 3.489355 2.170029 5.111010 4.145919 5.835758 1.092621 5.602943 6.411766 6.830442 6.731033 6.035170 5.558797 7.080276 7.029190 6.139083 6.511899 5.161614 5.221758 3.663536 2.498810 2.494203 6.059219 4.546211 1.767491 1.768198 0.000000 2.021597 4.858871 3.651269 4.106287 4.411068 4.449088 5.264558 4.326753 5.648725 4.894667 3.170768 4.081740 6.301411 4.217046 1.090857 2.168922 3.500949 3.520991 5.584850 4.276346 3.832931 4.639602 5.975894 4.356045 4.454404 4.544554 6.409310 5.716586 5.354526 5.795400 5.863788 6.550684 7.297319 0.000000 2.073964 4.109895 2.363539 5.035992 4.522766 5.195079 6.252528 3.990330 4.961463 4.861042 2.490265 4.725771 5.407235 3.982531 1.091102 2.175796 3.553975 2.836492 6.100703 5.363605 3.388048 3.754557 6.660270 3.824599 4.365497 4.388248 5.908598 4.835401 5.608083 5.515175 4.765319 5.860292 6.296575 1.778492 0.000000 2.723236 6.556852 4.261056 5.281765 5.252670 4.461486 4.324966 4.717082 6.016371 6.261753 3.759880 4.850792 6.157842 6.002257 2.155709 1.094021 5.671267 2.181061 5.157707 3.926344 6.072708 6.578739 5.059242 2.771418 2.794102 4.376872 6.790488 6.432836 6.817348 7.028222 5.640329 6.053247 7.219669 2.476666 3.072905 0.000000 3.365496 6.541145 4.286748 6.256780 6.146351 5.881045 6.036806 5.539703 6.678410 6.865271 4.216101 5.949787 6.790878 6.232868 2.107800 1.095890 5.702422 2.155776 6.676013 5.493267 5.690442 6.217305 6.737007 3.483967 4.070466 5.469172 7.597074 6.841671 7.501385 7.603223 6.067627 6.916355 7.769773 2.437539 2.477508 1.750863 0.000000 3.453610 3.270389 4.498863 2.777945 3.519404 4.594855 6.322991 4.337249 5.371566 3.014810 3.908304 3.367069 6.645044 2.167886 3.774727 5.242311 1.077964 6.261186 5.857219 5.031156 2.266435 3.284880 6.748126 6.701813 6.538650 5.050374 5.762543 5.132296 3.015337 3.991701 6.607593 7.117997 7.431022 3.268728 3.852384 5.487926 5.656525 0.000000 4.135653 7.252140 4.298520 7.386580 6.649169 6.379988 6.339610 5.597252 6.405207 7.574634 4.459838 6.720936 5.984473 7.180451 3.464134 2.157481 7.052328 1.097842 6.723924 6.159938 7.033222 7.153110 6.685351 2.107597 3.182705 5.292498 7.364787 6.715819 8.387266 8.074163 5.128773 5.958856 6.868058 4.281538 3.673773 2.640077 2.330541 7.221884 0.000000 3.217176 5.669550 2.697932 6.638051 5.588461 5.924586 6.492027 4.465434 5.106584 6.304349 3.162076 5.944124 4.803200 5.789486 2.690935 2.161463 5.781539 1.096372 6.349987 6.050838 5.635448 5.565164 6.667680 2.126618 3.288309 4.453187 6.148186 5.226770 7.212787 6.706650 3.875565 5.056043 5.640239 3.720132 2.509558 3.064177 2.604413 6.157688 1.744917 0.000000 4.469327 6.141203 5.328793 3.934137 2.892171 2.161842 3.320467 2.995040 3.593179 4.185113 4.311669 2.874565 4.144646 5.386169 5.854729 6.268086 6.180242 6.320503 1.076211 3.241953 7.308679 7.237144 2.240160 5.304588 4.243119 2.340763 3.220157 4.573531 4.432498 4.367343 4.836027 3.587561 4.890719 6.210328 6.495777 5.925448 7.337629 6.157921 7.230880 6.675644 0.000000 3.448350 6.550018 5.645480 2.745689 3.970299 2.142267 2.137678 4.465348 5.958392 5.025615 4.521579 2.742048 6.714075 5.399918 4.061481 4.401671 5.191379 5.418348 3.242689 1.077993 6.324776 7.014330 3.198510 5.254082 4.347626 4.101084 6.195236 6.541984 5.011537 5.955853 6.788001 6.463298 7.755952 3.710446 5.074149 3.680248 5.104979 4.549420 6.162221 6.084483 4.217431 0.000000 4.547836 3.272016 4.540058 5.433065 5.429214 6.851740 8.474428 5.658632 6.322064 4.746423 4.671533 5.721376 7.326779 3.286111 4.196720 5.591169 2.257568 6.397618 7.995496 7.265905 1.078483 2.179284 8.876822 7.251705 7.588936 6.513618 6.995204 5.712424 5.128219 5.357777 6.967476 8.061858 7.960820 3.930073 3.567798 6.274600 5.647220 2.760169 7.204000 5.909848 8.210474 6.776509 0.000000 5.027642 2.072762 3.776679 6.359358 5.322391 7.333415 9.198749 5.148238 5.118760 4.485757 4.380173 6.210290 5.944785 3.193850 5.097505 6.372118 3.303229 6.565107 8.127802 8.123988 2.242884 1.076647 9.204851 7.121184 7.611030 6.157457 5.816434 4.187510 5.216994 4.533103 5.602771 6.912449 6.259711 5.395821 4.248875 7.209662 6.675138 4.339094 7.432931 5.772982 8.014040 7.981325 2.742600 0.000000 5.602043 8.417258 6.908305 5.457038 5.173298 3.248294 2.152563 5.065584 5.908064 6.602003 5.895729 4.625429 6.000825 7.582223 6.647203 6.485960 8.060107 6.544494 2.199163 3.166496 9.164164 9.310912 1.078765 5.412404 4.090486 4.074867 5.782211 6.939517 6.786744 6.986352 6.418238 5.148037 6.827862 6.932063 7.537761 5.765665 7.464873 7.814601 7.153317 7.269011 2.759103 4.185388 9.896048 10.104386 0.000000 4.126684 6.832185 3.754486 7.125445 5.773056 5.666462 5.832066 4.436005 4.846696 6.847246 3.857916 6.142703 4.006302 6.850879 4.311887 3.555222 7.198947 2.187570 5.541496 5.844439 7.390699 7.158672 5.640121 1.089064 2.079856 3.932055 5.704306 5.381330 7.748384 7.077773 3.255748 3.768312 4.811228 5.319477 4.538515 3.822481 4.321524 7.524746 2.508990 2.446920 5.756572 6.265443 7.894087 7.425777 5.918610 0.000000 3.972433 7.082489 4.527804 5.981428 4.867863 4.008373 3.789400 3.840076 4.538053 6.245674 3.966657 4.922112 4.015073 6.704616 4.694761 4.151024 7.154147 3.525077 3.531787 4.129325 7.790219 7.717470 3.373177 2.103794 1.083968 2.874003 5.036104 5.429921 6.932677 6.550990 3.871762 3.300029 4.952866 5.448327 5.336477 3.836759 5.148627 7.249273 4.063846 4.161799 3.869068 4.839740 8.434856 8.252990 3.529644 2.400423 0.000000 2.753671 6.481348 4.127859 4.812753 4.285363 3.139234 2.902016 3.592400 4.795575 5.624526 3.343575 3.979505 4.786428 5.882935 3.303521 2.799340 6.026460 2.868888 3.313907 2.886962 6.721364 6.944149 3.154149 2.126493 1.083097 2.818369 5.376202 5.532022 6.200269 6.212491 4.553754 4.370143 5.856976 3.849900 4.181375 2.236910 3.805509 5.933826 3.545922 3.695453 4.021052 3.304229 7.244916 7.615455 3.745621 3.070116 1.838152 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2952584 0.2133000 0.1801318 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= 1.64D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 7.09D-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= 1322 1318 1321 1321 1322 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.26650149315 -1165.34064024729 -0.074138754143 -1165.34054368598 0.000096561317 -1165.34093554183 -0.000391855855 -1165.34101449232 -0.000078950483 -1165.34102342956 -0.000008937242 -1165.34102400624 -0.000000576678 -1165.34102406919 -0.000000062950 -1165.34102407478 -0.000000005591 -1165.34102407571 -0.000000000929 -1165.34102407562 0.000000000090 -1165.34102407572 -0.000000000106 -1165.34102408 12 1.160167305458e+03 -7.609456333112e+03 2.837817589260e+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. PT26871.200S Fri Jan 21 17:22:13 2022 GINC-ESTREMERA PAULAPLA 21-Jan-2022 0 Single Point pefurazoate CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3410241 RMSD=2.895e-09 Dipole=-0.8836913,-0.3998072,0.8014652 Quadrupole=-8.0297541,8.6483383,-0.6185842,0.2500773,6.1225591,9.603293 PG=C01 [X(C18H23N3O4)] 0 0.1223314621 -1.0466642108 -0.4194562765 0 -3.5478086429 0.294114878 0.1997817122 0 -1.2012109757 -1.4210374541 1.3773866688 0 0.0095157727 1.7705208936 -2.359388181 0 -0.4541237159 1.6615264377 -0.1121693388 0 1.7733484162 1.586489929 -0.9163865364 0 3.9048831557 1.0475063718 -1.2485332707 0 -0.1850437478 0.7754496751 1.0448988192 0 -0.8721382357 1.2493707303 2.3285851449 0 -1.8742900457 1.9575118076 -0.411739642 0 -0.5162356728 -0.6909562498 0.7072631635 0 0.3775383413 1.66515241 -1.2082146491 0 -0.242378495 0.6372542139 3.5843006645 0 -2.6922303444 0.760829339 -0.7653745261 0 -0.0173859537 -2.4093154373 -0.8938534465 0 1.169952665 -3.2726183709 -0.4841934378 0 -2.7434495744 -0.0510806484 -1.8570811422 0 1.3231429438 -3.490032395 1.0307760249 0 2.4971241207 2.1737366145 0.1167184413 0 2.6878847553 0.9335787525 -1.7118740303 0 -3.682567161 -1.0880805443 -1.5487680759 0 -4.1357177092 -0.8295114436 -0.2924874701 0 3.7986218172 1.8305499069 -0.1131181588 0 2.0438178679 -2.4275148224 1.8237948287 0 2.7072812451 -1.3683171389 1.3653312805 0 0.8914209189 0.7708221111 1.2111618863 0 -0.7871583215 2.3401015804 2.3665987477 0 -1.9346084484 0.9994334421 2.2906421686 0 -1.8791304122 2.6698322999 -1.2340220547 0 -2.3105373054 2.4413879416 0.461511938 0 -0.3307722147 -0.4496202201 3.5735251485 0 0.8189060059 0.8938693254 3.6597166789 0 -0.7424397651 1.0099051638 4.4814576642 0 -0.0776511387 -2.3171930941 -1.9791413447 0 -0.9569562413 -2.8150598647 -0.5155894136 0 2.0897940289 -2.8637577289 -0.9126878394 0 1.0155092958 -4.2453215639 -0.9647867033 0 -2.1597486618 0.0806162154 -2.7537163335 0 1.8613612183 -4.4320230292 1.1987974119 0 0.3315167785 -3.6391998021 1.4740115163 0 2.024439554 2.7891863949 0.8623869053 0 2.3757846252 0.3976714734 -2.5936136339 0 -3.9816468494 -1.9113161221 -2.1780213925 0 -4.8369227152 -1.3210729255 0.3600819534 0 4.667784979 2.1065388745 0.4631792238 0 2.0238266095 -2.5947970608 2.8997485782 0 3.2180002717 -0.6959639614 2.0451056691 0 2.7757979483 -1.12261207 0.3126997154