Gaussian 16 GINC-BELVIS5 PAULAPLA Optimization pefurazoate CONF587 water EM64L-G16RevC.01 10-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 scrf=(smd,Solvent=Water) 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-3046086/Gau-15204.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3046086/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF587/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF587 water 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 1.3165 1.4362 1.354 1.3544 1.2054 1.2133 1.4606 1.4632 1.3472 1.418 1.3764 1.3641 1.2992 1.3729 1.5259 1.5256 1.0908 1.5203 1.0916 1.091 1.4841 1.089 1.0893 1.0895 1.092 1.0912 1.3537 1.5112 1.0924 1.0923 1.528 1.0928 1.0932 1.4294 1.0782 1.4944 1.0955 1.093 1.3567 1.0766 1.0783 1.3514 1.0777 1.078 1.0778 1.3276 1.0871 1.0825 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.5108 107.4082 116.2882 125.0141 117.4847 124.2001 128.2333 106.9475 105.683 112.5264 109.8967 108.9402 112.6888 106.7197 105.7299 112.0099 111.5935 107.2119 110.1681 109.4807 106.1457 112.2645 109.3266 109.5095 111.1675 108.4004 105.9637 124.5708 111.2751 124.1265 124.9859 118.6467 116.3672 110.2397 111.6676 112.3622 107.3365 107.0014 107.9916 117.5986 109.9671 132.4335 107.744 109.2551 109.6074 110.811 111.1092 108.2956 110.6252 110.0622 109.5369 109.8348 109.4213 107.2955 106.331 126.1554 127.511 111.8609 108.552 110.2878 109.1084 110.049 106.8338 105.2023 122.6197 132.1583 111.5173 122.5466 125.8957 106.0117 127.5134 126.4728 110.2792 116.6527 133.0667 110.6288 121.8406 127.5306 125.0499 115.9219 119.0263 121.5369 121.8228 116.6399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 3.9244 -177.9241 177.4631 57.0047 -61.5127 179.8618 -0.4439 0.5552 -179.8227 -65.9884 60.4677 175.8728 101.0616 -132.4823 -17.0772 -90.7755 145.3709 29.6831 101.1648 -22.6888 -138.3766 -158.7805 21.3742 8.1292 -171.7161 43.0171 -137.1272 -126.7571 53.0985 -172.9467 8.489 -1.329 -179.8933 171.9217 -5.8917 0.7512 -177.0622 0.1577 177.8823 -1.0429 178.9235 -56.1148 67.9368 -176.2333 178.9438 -57.0046 58.8252 63.3238 -172.6246 -56.7947 56.9407 -124.8981 -176.6949 1.4664 -60.4822 117.6791 -173.3253 -54.101 67.4216 61.8304 -178.9454 -57.4227 -54.5393 64.685 -173.7924 -59.9985 120.3909 62.8228 -116.7879 178.9033 -0.7073 0.1726 179.6229 179.8054 -0.7442 -173.8482 64.5899 -53.1482 -54.3738 -175.9357 66.3262 66.0718 -55.4902 -173.2283 178.3985 57.9542 -58.7726 -59.9055 179.6502 62.9233 57.6298 -62.8146 -179.5414 0.1634 179.6612 -179.2771 0.2207 119.6307 -59.8521 -120.2499 60.2672 -3.3337 177.1834 1.4791 -178.4849 179.8479 -0.1161 -0.443 -179.9807 -179.9477 0.5147 -179.8266 0.4097 -0.3585 179.8778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2344.3094053740 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= 1.04D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 73 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00304 0.00366 0.00388 0.00405 0.00574 0.00645 0.00753 0.00896 0.00986 0.01315 0.01633 0.01769 0.01880 0.01999 0.02284 0.02292 0.02398 0.02516 0.02595 0.02912 0.03053 0.03081 0.03204 0.03288 0.03417 0.03762 0.03996 0.04237 0.04275 0.04705 0.04820 0.04986 0.05114 0.05277 0.05476 0.05527 0.05597 0.05659 0.05782 0.06043 0.06150 0.06785 0.06936 0.07882 0.08139 0.08384 0.09337 0.10154 0.10739 0.11340 0.12081 0.12436 0.12831 0.13632 0.13835 0.15346 0.15470 0.15619 0.15914 0.15991 0.15999 0.15999 0.16001 0.16019 0.16035 0.16038 0.16436 0.20653 0.21077 0.21492 0.21902 0.21988 0.22159 0.22380 0.22481 0.23124 0.23638 0.23764 0.24117 0.24756 0.25363 0.26393 0.27487 0.27618 0.28263 0.30049 0.30425 0.30607 0.31048 0.32764 0.32979 0.33566 0.34156 0.34237 0.34401 0.34471 0.34511 0.34525 0.34582 0.34687 0.34759 0.34880 0.34912 0.35017 0.35078 0.35150 0.35485 0.35595 0.35680 0.35803 0.36229 0.36253 0.36268 0.36289 0.36409 0.36741 0.36967 0.38072 0.40585 0.42392 0.43772 0.45607 0.46696 0.47017 0.47918 0.49358 0.52275 0.53490 0.55604 0.56527 0.60148 0.62714 0.65448 0.72174 0.86144 0.98459 1.00162 -1.29523218e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.50798 2.75969 2.60580 2.59122 2.29945 2.31815 2.79409 2.81021 2.56310 2.70342 2.62553 2.60234 2.47791 2.62587 2.90427 2.89412 2.06115 2.88851 2.06433 2.06261 2.80537 2.05496 2.06078 2.06474 2.06792 2.06637 2.56943 2.86177 2.06178 2.06369 2.90488 2.06794 2.06722 2.71313 2.03820 2.83713 2.07446 2.06914 2.57347 2.03439 2.03658 2.56522 2.03867 2.03638 2.03752 2.51866 2.05911 2.05106 2.05420 2.05228 1.86778 2.04768 2.14316 2.02661 2.16132 2.24871 1.86533 1.84483 1.96589 1.97413 1.87508 1.96130 1.86268 1.81211 1.95600 1.92551 1.86300 1.93699 1.91850 1.85993 1.97678 1.86907 1.91793 1.91163 1.90698 1.87873 2.16557 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0.00009 0.00010 0.00010 0.00007 0.00008 0.00008 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 -0.00001 0.00009 0.00011 0.00006 0.00008 -0.00004 -0.00001 -0.00006 -0.00010 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 -0.00010 -0.00015 -0.00010 -0.00014 -0.00009 0.00002 -0.00000 -0.00003 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 2.50798 2.75969 2.60581 2.59122 2.29945 2.31815 2.79409 2.81023 2.56309 2.70342 2.62553 2.60234 2.47791 2.62588 2.90427 2.89412 2.06115 2.88851 2.06433 2.06261 2.80537 2.05496 2.06078 2.06474 2.06792 2.06637 2.56943 2.86177 2.06178 2.06369 2.90488 2.06794 2.06722 2.71313 2.03820 2.83713 2.07446 2.06914 2.57347 2.03439 2.03659 2.56522 2.03867 2.03637 2.03752 2.51866 2.05911 2.05106 2.05420 2.05227 1.86777 2.04769 2.14315 2.02661 2.16133 2.24869 1.86533 1.84483 1.96589 1.97414 1.87508 1.96130 1.86269 1.81210 1.95601 1.92550 1.86300 1.93699 1.91850 1.85993 1.97679 1.86907 1.91791 1.91162 1.90698 1.87874 2.16557 1.96489 2.14983 2.18130 2.06518 2.03634 1.92460 1.93634 1.95409 1.88578 1.87903 1.88153 2.04045 1.91252 2.33022 1.86809 1.88770 1.89062 1.95234 1.95696 1.90559 1.93824 1.91066 1.90199 1.91904 1.91589 1.87691 1.86443 2.19255 2.22610 1.95464 1.89206 1.92147 1.90254 1.92073 1.87013 1.84132 2.12173 2.31995 1.94395 2.13007 2.20877 1.85582 2.22351 2.20385 1.92419 2.02462 2.33437 1.92909 2.12313 2.23096 2.18475 2.01719 2.08119 2.12263 2.11973 2.04082 0.04272 3.10475 3.07678 0.97042 -1.09294 3.13176 -0.00938 0.00877 -3.13437 -0.93399 1.31369 -2.98025 1.81082 -2.22469 -0.23544 -1.04477 3.12916 1.09335 2.46703 0.35777 -1.67804 -2.64283 0.52847 0.10640 -3.00549 0.66019 -2.50905 -2.32908 0.78487 -3.03821 0.12208 -0.02044 3.13985 3.02183 -0.09113 0.01234 -3.10063 0.00107 3.11245 -0.01465 3.12490 -0.99683 1.17101 -3.09808 3.03203 -1.08332 0.93077 1.05677 -3.05858 -1.04449 0.60708 -2.61324 2.85712 -0.36321 -1.41986 1.64300 -3.08114 -0.99252 1.11037 1.04063 3.12924 -1.05105 -1.01244 1.07618 -3.10412 -1.37652 1.76448 0.70850 -2.43369 2.76249 -0.37970 0.00643 3.13331 -3.13460 -0.00772 -3.08845 1.07247 -0.97586 -1.02372 3.13720 1.08887 1.12383 -0.99844 -3.04677 3.09384 0.99413 -1.04641 -1.07199 3.11149 1.07095 0.98945 -1.11026 3.13238 -0.00100 3.13625 -3.12751 0.00974 2.10220 -1.02813 -2.08739 1.06546 -0.04115 3.11170 0.02188 -3.11751 -3.14147 0.00233 -0.00484 3.13868 3.14104 0.00137 -3.13697 0.00688 -0.00701 3.13683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000377 0.000095 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.738210e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3272 1.4604 1.3789 1.3712 1.2168 1.2267 1.4786 1.4871 1.3563 1.4306 1.3894 1.3771 1.3113 1.3896 1.5369 1.5315 1.0907 1.5285 1.0924 1.0915 1.4845 1.0874 1.0905 1.0926 1.0943 1.0935 1.3597 1.5144 1.091 1.0921 1.5372 1.0943 1.0939 1.4357 1.0786 1.5013 1.0978 1.0949 1.3618 1.0766 1.0777 1.3575 1.0788 1.0776 1.0782 1.3328 1.0896 1.0854 1.087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.5873 107.0156 117.3235 122.7937 116.1165 123.8345 128.8416 106.8755 105.7008 112.6369 113.1095 107.4343 112.3741 106.7239 103.8264 112.0706 110.3235 106.7421 110.9812 109.9219 106.5661 113.2612 107.0898 109.8891 109.5286 109.2619 107.6436 124.0782 112.5797 123.1763 124.9793 118.3258 116.6738 110.2716 110.944 111.9609 108.0475 107.6604 107.804 116.9104 109.579 133.5106 107.033 108.1578 108.3244 111.861 112.1256 109.1825 111.0529 109.4729 108.9759 109.9526 109.7728 107.5388 106.824 125.6239 127.546 111.9924 108.407 110.0918 109.0074 110.0497 107.1509 105.4996 121.5659 132.9233 111.38 122.0438 126.5531 106.3304 127.3976 126.2714 110.2482 116.0022 133.7495 110.5287 121.6466 127.8246 125.177 115.5764 119.2436 121.6176 121.4517 116.9305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.4444 177.8857 176.2925 55.6071 -62.6149 179.4353 -0.5361 0.5019 -179.5871 -53.5137 75.2684 -170.7557 103.751 -127.467 -13.4911 -59.8658 179.2822 62.6388 141.3464 20.4944 -96.149 -151.422 30.2812 6.0957 -172.2012 37.8274 -143.7578 -133.4514 44.9633 -174.08 6.9901 -1.1691 179.901 173.1416 -5.2158 0.7045 -177.6528 0.0625 178.3292 -0.8396 179.0429 -57.1124 67.0955 -177.5053 173.7245 -62.0676 53.3316 60.5498 -175.2423 -59.8431 34.7845 -149.7267 163.7018 -20.8094 -81.3511 94.1377 -176.536 -56.8669 63.6199 59.6233 179.2924 -60.2208 -58.0086 61.6604 -177.8527 -78.8604 101.1026 40.6025 -139.4346 158.2873 -21.7498 0.3671 179.5254 -179.5978 -0.4395 -176.9541 61.4491 -55.9113 -58.6534 179.7498 62.3894 64.392 -57.2048 -174.5652 177.2633 56.9589 -59.9556 -61.4209 178.2747 61.3602 56.6905 -63.6139 179.4716 -0.0568 179.6942 -179.1939 0.5572 120.4464 -58.9086 -119.5994 61.0455 -2.3585 178.2865 1.2524 -178.6209 -179.9927 0.1339 -0.2771 179.8336 179.9682 0.0789 -179.7351 0.3937 -0.4018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0583680513 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3.358530 0.000000 2.233147 4.595317 0.000000 4.685587 3.479346 5.689693 0.000000 2.793706 2.958796 3.425545 2.271883 0.000000 3.848560 4.352520 5.098323 2.265509 2.349962 0.000000 4.518470 5.840377 6.053404 4.348064 4.249848 2.202043 0.000000 2.349065 3.986961 2.417445 3.596628 1.460567 2.852821 4.235459 0.000000 3.695009 5.128627 2.820603 4.341840 2.483817 3.859005 5.302268 1.525916 0.000000 3.394587 2.428457 3.624990 2.739826 1.463210 3.687436 5.647998 2.483392 3.075084 0.000000 1.316456 3.822903 1.205415 4.664579 2.444890 3.953166 4.945180 1.525632 2.540059 2.971379 0.000000 3.665013 3.356457 4.682245 1.213337 1.347159 1.417992 3.571563 2.491193 3.426753 2.403178 3.604287 0.000000 4.872965 5.832503 4.328611 4.056286 2.955805 3.701761 5.268562 2.525599 1.520327 3.645103 3.891022 3.367716 0.000000 3.097160 1.353956 3.667291 3.607954 2.447226 4.456041 6.138343 3.285011 4.166327 1.484063 3.098306 3.310290 5.002892 0.000000 1.436186 3.878498 2.700534 5.941327 4.129913 5.198599 5.608763 3.705483 4.904957 4.442212 2.366564 5.009193 6.202857 3.733676 0.000000 2.380988 3.984703 4.171372 6.205333 4.829832 5.432202 5.516350 4.698719 6.075506 5.210458 3.621124 5.394757 7.218450 4.336224 1.511160 0.000000 3.442567 2.217571 3.590621 4.959477 3.593655 5.673649 7.196404 4.066425 4.803461 2.597345 3.420078 4.606419 5.866472 1.353744 3.599408 4.324848 0.000000 3.740523 4.986509 5.130735 7.607740 6.236208 6.953274 6.959186 6.084836 7.375187 6.425538 4.848773 6.860045 8.609291 5.352960 2.499022 1.527996 5.013134 0.000000 5.162237 5.608156 6.279839 2.889409 3.542717 1.376436 2.244557 3.949904 4.639293 4.818502 5.186719 2.469697 4.062153 5.729098 6.509558 6.695797 6.984061 8.214133 0.000000 3.394527 4.596771 4.994669 3.425684 3.038820 1.364139 1.299231 3.152510 4.393126 4.403851 3.829795 2.503151 4.560262 4.842161 4.584788 4.617811 5.901742 6.122642 2.202295 0.000000 3.883725 2.220237 4.549716 5.590323 4.519744 6.271256 7.564826 5.076982 6.036120 3.699658 4.290796 5.320084 7.090182 2.228002 3.660150 3.923244 1.429393 4.313702 7.604426 6.309838 0.000000 3.806307 1.354360 5.033098 4.812981 4.175839 5.543001 6.777726 4.986711 6.142479 3.575669 4.451322 4.663946 7.015159 2.182823 3.817101 3.701316 2.221538 4.317989 6.827158 5.569203 1.351439 0.000000 5.449194 6.364727 6.745113 4.088025 4.472535 2.171332 1.372901 4.614839 5.413462 5.848041 5.649186 3.540388 4.988064 6.593027 6.680258 6.705387 7.774015 8.186200 1.356728 2.130068 8.272742 7.459724 0.000000 4.880965 5.634665 6.522721 8.207871 7.168276 7.569196 7.352431 7.185640 8.571757 7.400909 6.100203 7.575465 9.698072 6.286200 3.833160 2.503732 6.063803 1.494442 8.746791 6.656406 5.145214 4.872832 8.604863 0.000000 5.918774 6.933877 7.508260 9.349954 8.313037 8.525393 8.020824 8.226483 9.602460 8.644612 7.129404 8.677627 10.730070 7.579356 4.844485 3.563945 7.354495 2.504945 9.627199 7.489429 6.453721 6.196474 9.329481 1.327615 0.000000 2.573631 4.603224 3.051146 3.807076 2.087421 2.380434 3.330039 1.090797 2.115646 3.398559 2.102309 2.607898 2.749843 4.144765 3.946433 4.758649 4.981742 6.210567 3.343433 2.422727 5.842210 5.600158 3.768213 7.212304 8.144202 0.000000 4.024783 5.058290 2.757135 4.692864 2.829813 4.654748 6.256651 2.178549 1.091617 2.868970 2.790401 3.940910 2.155785 3.900381 5.074222 6.340062 4.340302 7.524800 5.509537 5.247765 5.688237 5.985697 6.381874 8.785488 9.876594 3.041204 0.000000 3.930217 5.941911 2.743002 5.314719 3.392977 4.485240 5.551880 2.122278 1.091041 4.058995 2.736566 4.309421 2.146650 4.988122 5.003770 6.255597 5.464772 7.491093 5.192473 4.782041 6.657780 6.850334 5.757115 8.745175 9.680456 2.379441 1.744816 0.000000 4.392457 2.762372 4.693225 2.321303 2.093228 3.901174 6.017592 3.329975 3.742439 1.088999 4.029148 2.489548 3.923106 2.134368 5.449446 6.081421 3.276010 7.292022 4.842443 4.842936 4.254280 3.974288 6.012363 8.155844 9.418175 4.135525 3.524486 4.804068 0.000000 3.743586 3.319041 3.282066 3.618859 2.095763 4.401702 6.322959 2.559852 2.637872 1.089323 2.966615 3.211459 3.352731 2.099920 4.715284 5.726054 2.741576 6.864046 5.462494 5.112125 4.079230 4.280843 6.495445 7.980344 9.208480 3.611577 2.086214 3.578611 1.739271 0.000000 5.778724 6.788079 4.905636 5.027663 3.987208 4.751036 6.214134 3.466317 2.155084 4.494547 4.685858 4.430147 1.089477 5.857811 7.043066 8.151418 6.609292 9.498289 4.973611 5.591984 7.906814 7.940290 5.858626 10.646396 11.666186 3.699334 2.505025 2.448554 4.718079 4.009553 0.000000 4.989977 6.185076 4.779408 4.082426 3.229250 3.227254 4.503091 2.752201 2.174839 4.245225 4.183508 3.319018 1.092032 5.542853 6.368531 7.251162 6.500808 8.701537 3.332178 4.014086 7.613773 7.394500 4.115136 9.703353 10.661558 2.532095 3.073912 2.535219 4.517852 4.169595 1.757425 0.000000 5.141842 5.429198 4.816062 3.344681 2.730541 3.579174 5.455347 2.865339 2.182735 3.193442 4.274609 2.946045 1.091161 4.656133 6.493914 7.410058 5.638576 8.810598 3.917047 4.671813 6.845086 6.682720 5.055288 9.829739 10.930435 3.241556 2.509848 3.070320 3.188184 3.017542 1.752937 1.766146 0.000000 2.071383 3.659618 2.682190 6.165370 4.331378 5.791858 6.492101 4.040803 5.085551 4.276756 2.642354 5.346879 6.446298 3.352569 1.092369 2.156350 2.855328 2.707025 7.145950 5.374391 2.886968 3.388085 7.473695 4.102732 5.206385 4.532469 5.019075 5.264866 5.274867 4.437319 7.231959 6.781995 6.653169 0.000000 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9.080141 4.786928 2.476069 3.925595 3.884389 2.824615 4.847688 5.479100 4.563433 4.132982 5.412458 6.450597 5.395106 0.000000 4.033284 4.639842 5.101041 8.113984 6.483746 7.497003 7.636537 6.341017 7.441568 6.599602 4.993480 7.309316 8.800392 5.494261 2.715046 2.152612 5.449471 1.097759 8.802422 6.734399 4.483927 3.924029 8.848412 2.129004 3.206351 6.749378 7.326897 7.563590 7.009324 7.451999 9.594683 9.100146 8.943994 2.516791 3.131739 3.062681 2.504324 6.253268 0.000000 4.107403 5.659012 5.207401 8.340899 6.754819 7.262183 6.894477 6.435596 7.649488 7.237511 5.100240 7.415857 8.955539 6.390397 2.763718 2.172158 6.498695 1.094941 8.439623 6.240950 5.805605 5.261953 8.220029 2.140116 2.645629 6.561517 7.775665 7.633048 7.686194 8.115446 9.798431 9.050613 9.214254 3.112970 2.626657 2.516107 3.073778 7.222123 1.764334 0.000000 5.904500 6.799136 6.778712 2.778635 3.954327 2.157614 3.321841 4.488461 5.069471 5.028296 5.779001 2.765729 4.321603 6.342753 7.271560 7.574664 7.442337 9.084525 1.076555 3.245098 8.469008 8.084399 2.238385 9.684690 10.438640 3.934518 5.877245 5.690101 4.943193 5.249198 5.185050 3.672714 3.966361 7.969383 7.545865 7.066508 7.433503 7.652433 9.646394 9.395208 0.000000 2.397387 4.534078 4.054576 3.892247 2.938053 2.152376 2.136379 2.959015 4.447072 4.227627 3.013804 2.854668 5.060758 4.604516 3.382567 3.554837 5.517312 4.987618 3.249959 1.077714 5.982461 5.423654 3.206095 5.715491 6.446537 2.509325 5.111601 4.789875 4.544672 5.040692 6.115672 4.786731 5.148900 4.326518 3.574648 2.959301 3.761835 6.057698 5.659942 5.190484 4.224270 0.000000 4.576532 3.278957 4.473804 7.333575 5.530668 7.674942 8.922717 5.482961 5.758608 4.743913 4.589201 6.770673 7.052071 3.291186 4.355891 4.968760 2.259775 5.339125 9.029444 7.669691 1.078819 2.176995 9.680924 6.311757 7.594812 6.456570 5.000434 6.085095 5.326658 5.051246 7.489151 7.844417 7.057053 3.389094 5.138995 5.975477 4.572645 2.748233 4.560905 5.993480 9.480771 6.856355 0.000000 4.034546 2.082559 5.231154 6.409172 5.118305 6.805376 7.885454 5.578089 6.457831 4.497063 4.770704 5.998216 7.595085 3.206316 3.766296 3.494393 3.306201 3.929363 8.166222 6.668579 2.242094 1.077603 8.718840 4.391885 5.714071 6.379231 6.009050 7.005268 4.637206 5.286212 8.335678 8.184363 7.378771 3.281976 4.808332 4.395927 2.651316 4.337876 3.437809 4.919683 8.706205 5.800025 2.742390 0.000000 6.434500 8.185550 7.405307 5.016848 5.571416 3.245060 2.159995 5.665989 6.525615 6.942252 6.521926 4.586315 6.136686 7.967098 7.505104 7.665372 8.996207 8.998383 2.194991 3.176414 9.805106 9.320393 1.078211 9.512568 9.952514 4.737877 7.505680 6.792059 7.000338 7.372267 7.005653 5.248897 6.167700 8.434580 7.457604 6.866142 7.842466 9.288023 9.783451 9.044874 2.756911 4.192427 10.746203 9.775259 0.000000 5.101165 5.032309 6.864709 8.025762 7.036333 7.635435 7.691887 7.358260 8.681984 7.135524 6.349401 7.485478 9.811917 6.256862 4.228734 2.835495 6.659610 2.203140 8.832026 6.893719 5.752782 4.667774 8.840967 1.089632 2.093476 7.676242 8.648124 9.035272 7.170192 8.153488 10.742418 10.029655 9.722695 4.436274 4.819563 3.181163 2.615797 7.653632 2.545803 3.090964 9.653547 5.925947 6.089892 3.841589 9.720167 0.000000 6.828325 7.356025 8.538310 9.800505 8.930243 9.050046 8.540579 9.127689 10.531012 9.273908 8.090351 9.213050 11.637422 8.521119 5.845911 4.469015 8.943259 3.504788 10.077295 8.066194 8.074332 7.057834 9.781817 2.114519 1.085372 9.222712 10.649768 10.761861 9.310387 10.314294 12.604941 11.690155 11.630705 6.243338 6.062336 4.375616 4.670273 9.891591 4.115997 3.728137 10.997480 7.165121 8.344247 6.263184 10.493802 2.434285 0.000000 6.140770 7.360771 7.556245 9.736493 8.557424 8.647226 7.927824 8.459375 9.808002 9.076741 7.286873 8.951180 10.994534 8.324957 4.996203 3.904443 8.618178 2.781160 9.676591 7.522020 7.837942 7.036578 9.268039 2.114231 1.087034 8.461652 10.002322 9.864011 9.314975 10.057597 11.917325 10.987701 11.156997 5.453312 4.906432 3.782881 4.520173 9.448774 3.518916 2.454167 10.668432 6.575386 8.050279 6.429694 9.958792 3.073006 1.851592 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2707501 0.1681312 0.1287142 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= 709 709 709 709 709 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 2333.6015617423 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 -0.0581263531 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2309.4915873954 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 -0.0555912681 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2339.1361930811 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 -0.0599157798 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2362.0973097072 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 -0.0622147536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2333.9675378027 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 -0.0581873927 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2333.0377329433 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 -0.0582398219 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.8039337817 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 -0.0580047792 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.1169128873 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 -0.0579959602 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.7233228704 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 -0.0581154853 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.2560269676 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 -0.0580635429 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.5320375600 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 -0.0580798589 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.5047896945 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 -0.0580911972 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.8031560342 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 -0.0581192619 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2332.0463148715 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 -0.0581505592 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2332.0544159443 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 -0.0581574450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.9856797165 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 -0.0581667244 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.8710228029 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 -0.0581585224 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.7225910813 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 -0.0581483381 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.0244575773 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 -0.0581190489 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.6656114632 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 -0.0581811754 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.3575409892 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 -0.0581820094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.6776454650 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 -0.0581409313 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.5058877612 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 -0.0581582246 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.4184992062 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 -0.0581750444 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.5342058004 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 -0.0581518766 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2328.7617564917 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 -0.0580941963 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2330.7793239620 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 -0.0581488475 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.1426914413 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 -0.0581637873 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2330.6138307506 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 -0.0580834472 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2330.7508644314 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 -0.0580889048 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.0419743191 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 -0.0581318031 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2330.9794022162 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 -0.0581329915 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2330.7727468153 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 -0.0581196651 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2330.7301721787 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 -0.0581195280 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2330.5763497040 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 -0.0581156093 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2330.4977702510 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 -0.0581150683 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2328.4646859303 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 -0.0580620788 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2329.8091455959 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 -0.0581029830 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2330.0339031986 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 -0.0581282590 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2329.6312901706 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 -0.0581359530 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2329.9179366259 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 -0.0581387308 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2329.9595881182 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 -0.0581482162 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2329.9603361444 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 -0.0581617474 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2329.9061586079 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 -0.0581697634 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2329.7709647067 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 -0.0581804607 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2327.6448363808 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 -0.0581838278 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2368.3968944476 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 -0.0615445755 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2327.7268855599 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 -0.0585371516 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2327.8613721351 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 -0.0582968721 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2323.1981116047 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 -0.0579495499 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2324.4667542951 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 -0.0580023869 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2326.1769449806 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 -0.0581549462 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2348.3242772055 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 -0.0598378511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2327.3781563624 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 -0.0582359393 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2325.6100960780 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 -0.0583070422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2322.9107576164 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 -0.0581371530 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2326.3203636054 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 -0.0582934480 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2324.5712742218 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 -0.0582726591 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2325.4144903790 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 -0.0583680677 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2325.0340773925 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 -0.0584209307 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2329.2941802248 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 -0.0588211580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2326.4144487416 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 -0.0585260943 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2326.7505992334 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 -0.0584677291 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2326.0010802083 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 -0.0585215053 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2326.3060166418 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 -0.0584697542 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2325.5961729001 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 -0.0584435868 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2325.8240517401 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 -0.0584738289 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2325.8659306603 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 -0.0584723374 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2325.8634325639 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 -0.0584852418 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2325.8746756248 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 -0.0584855810 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2325.8037520985 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 -0.0584866443 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2325.8252649961 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 -0.0584870317 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.12D-06 NBF= 688 NBsUse= 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= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60110826450 -1164.82374297251 -0.222634708011 -1165.19631916186 -0.372576189346 -1165.26665339204 -0.070334230185 -1165.27955470902 -0.012901316974 -1165.28022437606 -0.000669667048 -1165.28029342035 -0.000069044286 -1165.28029991192 -0.000006491565 -1165.28030030443 -0.000000392516 -1165.28030039643 -0.000000091994 -1165.28030039916 -0.000000002735 -1165.28030039963 -0.000000000465 -1165.28030039988 -0.000000000251 -1165.28030039987 0.000000000003 -1165.28030039985 0.000000000020 -1165.28030040 15 1.161087673596e+03 -7.404650553950e+03 2.734015853656e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245690984 LenY= 4245181902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 6.49414765e-01 -1.57861861e+00 9.89718937e-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 0.007295164 0.001250414 -0.008611060 0.012326065 0.007957710 -0.010489776 -0.009467910 -0.005139726 0.013032577 -0.007084611 0.008214805 -0.017663173 0.000685880 0.001117666 -0.001644877 -0.001795559 0.000153684 -0.000104165 0.014456994 -0.006229021 0.002859895 0.004270955 0.000606938 0.005862996 -0.002195056 0.001866645 0.003885175 -0.009746292 0.002375296 -0.000880503 0.004438422 0.008158386 -0.002429367 0.000869519 -0.004072587 0.010413128 0.000431326 0.004953062 0.000101087 -0.006192267 0.008947830 0.009747268 -0.002143257 -0.011157005 0.001929119 0.001090767 0.001658554 -0.001863359 -0.005295957 -0.001744292 0.005480036 -0.001270036 -0.002017470 0.001080421 0.000331174 0.010422110 -0.001619223 -0.007670369 -0.015372201 0.001985110 -0.004430711 -0.005381106 0.001768087 0.000227964 -0.013924706 -0.008686294 0.009225003 0.010161304 -0.001662874 -0.001725575 0.000674540 -0.001384403 0.003160426 -0.003708342 -0.000124190 -0.001158813 -0.001246728 -0.001186362 -0.000394185 -0.001360415 -0.000763747 0.000684526 -0.001533747 0.001001029 0.001951687 -0.000279181 -0.001412508 0.000728409 -0.001319885 0.000490071 -0.001071089 0.001278047 0.001873620 0.001843061 -0.000543032 -0.000757169 -0.000349972 -0.000920277 -0.002065875 -0.000430368 0.002261921 0.000059002 0.000326154 0.001796137 0.000983498 0.000981477 0.000804882 0.000634129 -0.000928377 0.001152479 -0.000380419 0.000311744 0.000447117 0.000537976 -0.001619011 0.000144718 -0.000462637 0.000723126 -0.000396228 0.001304513 -0.001316773 -0.000572052 -0.000130169 -0.001686428 0.000437041 0.000305782 -0.000155349 -0.000768782 -0.000036428 0.000683435 0.000682150 0.000102877 0.000475751 0.000356544 0.000001625 -0.000625816 0.000974765 -0.001426485 0.001027436 -0.000945451 -0.001624694 0.000207319 -0.000222513 0.001970737 0.017663173 0.004787878 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28486526967 -1165.28487459940 -0.000009329723 -1165.28487462642 -0.000000027025 -1165.28487469114 -0.000000064716 -1165.28487469544 -0.000000004303 -1165.28487469637 -0.000000000929 -1165.28487469627 0.000000000097 -1165.28487469634 -0.000000000069 -1165.28487469623 0.000000000108 -1165.28487470 9 1.160405373001e+03 -7.367199039075e+03 2.715726697932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245690984 LenY= 4245181902 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) PT903872.400S Tue Jan 11 01:59:00 2022 6.15002159e-01 -2.01714274e+00 5.76035632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2848747 3.088E-9 1.953E-6 -3.2225891,13.3250101,-10.102421,-0.0443479,1.2542512,9.8004753 C01 [X(C18H23N3O4)] -1.9876404 -0.4861352 0.7693295 0.000004098 -0.000003313 0.000002059 0.000000565 0.000002676 -0.000003095 0.000001968 -0.000001445 -0.000003113 -0.000002298 0.000002452 -0.000000438 0.000002218 0.000003448 0.000002140 -0.000003491 0.000004268 0.000005816 -0.000002174 0.000000691 0.000001626 -0.000003779 0.000002689 -0.000000677 0.000001013 -0.000002566 0.000001338 -0.000000876 -0.000003190 -0.000002611 -0.000002467 -0.000001154 0.000002755 -0.000001153 -0.000005220 0.000001620 -0.000001731 -0.000000407 0.000001703 -0.000000725 -0.000002188 0.000004660 -0.000000016 0.000004487 -0.000003505 0.000000389 -0.000001753 -0.000000325 -0.000000948 -0.000000929 0.000000296 0.000002140 0.000001412 -0.000002274 -0.000000407 0.000000051 -0.000001462 0.000001923 0.000000664 -0.000003641 0.000000543 0.000000787 0.000000418 -0.000000780 -0.000001254 -0.000001428 -0.000000754 0.000002832 0.000002208 0.000001240 0.000001016 -0.000001935 0.000002686 0.000001117 -0.000002189 -0.000000269 -0.000001983 0.000000969 -0.000001801 -0.000003748 -0.000001243 -0.000000720 -0.000000879 0.000001095 -0.000001085 -0.000000792 0.000000090 -0.000001004 -0.000000335 0.000001133 -0.000002126 -0.000001028 0.000001393 -0.000001678 -0.000000866 0.000001502 -0.000001618 0.000000365 0.000002527 0.000000246 -0.000000156 0.000000012 0.000001411 -0.000001227 -0.000000427 0.000001137 0.000001794 -0.000001248 0.000001325 -0.000000093 -0.000000721 0.000000055 -0.000001818 0.000001178 0.000001666 -0.000000417 -0.000001477 0.000001746 0.000000061 -0.000001231 -0.000001912 0.000001645 0.000002584 -0.000000574 0.000000617 0.000000946 0.000000797 -0.000002086 -0.000000872 0.000001651 -0.000000083 -0.000000537 -0.000001227 0.000001796 0.000000909 0.000002183 0.000001129 -0.000001935 0.000002484 0.000001787 -0.000002442 0.000002127 0.000001145 -0.000002152 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-BELVIS5 PAULAPLA Optimization pefurazoate CONF587 water 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 CONF587 water 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/water/CONF587/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 1.3272 1.4604 1.3789 1.3712 1.2168 1.2267 1.4786 1.4871 1.3563 1.4306 1.3894 1.3771 1.3113 1.3896 1.5369 1.5315 1.0907 1.5285 1.0924 1.0915 1.4845 1.0874 1.0905 1.0926 1.0943 1.0935 1.3597 1.5144 1.091 1.0921 1.5372 1.0943 1.0939 1.4357 1.0786 1.5013 1.0978 1.0949 1.3618 1.0766 1.0777 1.3575 1.0788 1.0776 1.0782 1.3328 1.0896 1.0854 1.087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.5873 107.0156 117.3235 122.7937 116.1165 123.8345 128.8416 106.8755 105.7008 112.6369 113.1095 107.4343 112.3741 106.7239 103.8264 112.0706 110.3235 106.7421 110.9812 109.9219 106.5661 113.2612 107.0898 109.8891 109.5286 109.2619 107.6436 124.0782 112.5797 123.1763 124.9793 118.3258 116.6738 110.2716 110.944 111.9609 108.0475 107.6604 107.804 116.9104 109.579 133.5106 107.033 108.1578 108.3244 111.861 112.1256 109.1825 111.0529 109.4729 108.9759 109.9526 109.7728 107.5388 106.824 125.6239 127.546 111.9924 108.407 110.0918 109.0074 110.0497 107.1509 105.4996 121.5659 132.9233 111.38 122.0438 126.5531 106.3304 127.3976 126.2714 110.2482 116.0022 133.7495 110.5287 121.6466 127.8246 125.177 115.5764 119.2436 121.6176 121.4517 116.9305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2.4444 177.8857 176.2925 55.6071 -62.6149 179.4353 -0.5361 0.5019 -179.5871 -53.5137 75.2684 -170.7557 103.751 -127.467 -13.4911 -59.8658 179.2822 62.6388 141.3464 20.4944 -96.149 -151.422 30.2812 6.0957 -172.2012 37.8274 -143.7578 -133.4514 44.9633 -174.08 6.9901 -1.1691 179.901 173.1416 -5.2158 0.7045 -177.6528 0.0625 178.3292 -0.8396 179.0429 -57.1124 67.0955 -177.5053 173.7245 -62.0676 53.3316 60.5498 -175.2423 -59.8431 34.7845 -149.7267 163.7018 -20.8094 -81.3511 94.1377 -176.536 -56.8669 63.6199 59.6233 179.2924 -60.2208 -58.0086 61.6604 -177.8527 -78.8604 101.1026 40.6025 -139.4346 158.2873 -21.7498 0.3671 179.5254 -179.5978 -0.4395 -176.9541 61.4491 -55.9113 -58.6534 179.7498 62.3894 64.392 -57.2048 -174.5652 177.2633 56.9589 -59.9556 -61.4209 178.2747 61.3602 56.6905 -63.6139 179.4716 -0.0568 179.6942 -179.1939 0.5572 120.4464 -58.9086 -119.5994 61.0455 -2.3585 178.2865 1.2524 -178.6209 -179.9927 0.1339 -0.2771 179.8336 179.9682 0.0789 -179.7351 0.3937 -0.4018 179.727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00212 0.00216 0.00245 0.00285 0.00313 0.00339 0.00487 0.00528 0.00677 0.00811 0.01025 0.01185 0.01236 0.01359 0.01479 0.01615 0.01965 0.02117 0.02282 0.02435 0.02798 0.03020 0.03130 0.03244 0.03612 0.03840 0.03845 0.03882 0.04188 0.04333 0.04385 0.04465 0.04522 0.04557 0.04563 0.04789 0.05007 0.05148 0.05408 0.05497 0.05907 0.06024 0.06220 0.06260 0.06452 0.06848 0.07083 0.07817 0.08797 0.08861 0.09294 0.09570 0.09926 0.09964 0.10131 0.10287 0.10615 0.10670 0.11190 0.11300 0.12136 0.12181 0.12405 0.13067 0.13317 0.14363 0.14479 0.16193 0.16271 0.16332 0.16706 0.17103 0.18788 0.19260 0.19351 0.20372 0.20926 0.21538 0.22146 0.22416 0.22435 0.23757 0.24022 0.24259 0.24473 0.25238 0.27008 0.27847 0.28149 0.28454 0.29126 0.29722 0.30810 0.31544 0.32132 0.32256 0.32680 0.32723 0.32893 0.33082 0.33253 0.33345 0.33471 0.33479 0.33815 0.33906 0.33980 0.34184 0.34486 0.34500 0.34519 0.34810 0.35127 0.35422 0.35511 0.35738 0.36614 0.37071 0.37283 0.37441 0.37558 0.37601 0.37800 0.39780 0.40081 0.42065 0.42303 0.45826 0.46027 0.46443 0.47546 0.54161 0.57416 0.61669 0.65962 0.72320 0.76009 0.80218 Angle between quadratic step and forces= 70.53 degrees. 1 2 0.00013458 0.00000002 0.00000000 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 2.50798 2.75969 2.60580 2.59122 2.29945 2.31815 2.79409 2.81021 2.56310 2.70342 2.62553 2.60234 2.47791 2.62587 2.90427 2.89412 2.06115 2.88851 2.06433 2.06261 2.80537 2.05496 2.06078 2.06474 2.06792 2.06637 2.56943 2.86177 2.06178 2.06369 2.90488 2.06794 2.06722 2.71313 2.03820 2.83713 2.07446 2.06914 2.57347 2.03439 2.03658 2.56522 2.03867 2.03638 2.03752 2.51866 2.05911 2.05106 2.05420 2.05228 1.86778 2.04768 2.14316 2.02661 2.16132 2.24871 1.86533 1.84483 1.96589 1.97413 1.87508 1.96130 1.86268 1.81211 1.95600 1.92551 1.86300 1.93699 1.91850 1.85993 1.97678 1.86907 1.91793 1.91163 1.90698 1.87873 2.16557 1.96489 2.14983 2.18130 2.06517 2.03634 1.92460 1.93634 1.95409 1.88578 1.87903 1.88153 2.04047 1.91251 2.33020 1.86808 1.88771 1.89062 1.95234 1.95696 1.90559 1.93824 1.91066 1.90199 1.91903 1.91590 1.87691 1.86443 2.19255 2.22610 1.95464 1.89206 1.92146 1.90254 1.92073 1.87014 1.84131 2.12173 2.31995 1.94395 2.13007 2.20877 1.85582 2.22351 2.20385 1.92419 2.02462 2.33437 1.92909 2.12313 2.23096 2.18475 2.01719 2.08119 2.12263 2.11973 2.04082 0.04266 3.10469 3.07689 0.97053 -1.09284 3.13174 -0.00936 0.00876 -3.13439 -0.93399 1.31368 -2.98025 1.81080 -2.22472 -0.23546 -1.04486 3.12907 1.09325 2.46696 0.35770 -1.67812 -2.64281 0.52851 0.10639 -3.00548 0.66021 -2.50905 -2.32917 0.78476 -3.03827 0.12200 -0.02041 3.13986 3.02189 -0.09103 0.01230 -3.10063 0.00109 3.11243 -0.01465 3.12489 -0.99680 1.17104 -3.09805 3.03206 -1.08328 0.93081 1.05679 -3.05856 -1.04446 0.60710 -2.61322 2.85714 -0.36319 -1.41984 1.64301 -3.08113 -0.99251 1.11038 1.04062 3.12924 -1.05105 -1.01244 1.07618 -3.10412 -1.37637 1.76457 0.70865 -2.43359 2.76263 -0.37961 0.00641 3.13331 -3.13457 -0.00767 -3.08843 1.07249 -0.97584 -1.02370 3.13723 1.08890 1.12385 -0.99841 -3.04674 3.09383 0.99412 -1.04642 -1.07200 3.11148 1.07094 0.98944 -1.11027 3.13237 -0.00099 3.13626 -3.12752 0.00972 2.10219 -1.02815 -2.08740 1.06545 -0.04116 3.11169 0.02186 -3.11752 -3.14147 0.00234 -0.00484 3.13869 3.14104 0.00138 -3.13697 0.00687 -0.00701 3.13683 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00003 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 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 0.00000 -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 0.00012 0.00012 -0.00019 -0.00020 -0.00019 0.00005 -0.00001 0.00000 0.00003 0.00001 -0.00000 -0.00002 0.00004 0.00003 0.00001 0.00014 0.00016 0.00016 0.00011 0.00013 0.00013 -0.00005 -0.00008 -0.00002 -0.00005 -0.00001 0.00002 0.00014 0.00017 0.00009 0.00013 -0.00003 0.00001 -0.00009 -0.00014 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00005 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0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00003 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 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 0.00000 -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 0.00012 0.00012 -0.00019 -0.00020 -0.00019 0.00005 -0.00001 0.00000 0.00003 0.00001 -0.00000 -0.00002 0.00004 0.00003 0.00001 0.00014 0.00016 0.00016 0.00011 0.00013 0.00013 -0.00005 -0.00008 -0.00002 -0.00005 -0.00001 0.00002 0.00014 0.00017 0.00009 0.00013 -0.00003 0.00001 -0.00009 -0.00014 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00002 0.00002 0.00004 0.00003 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00018 -0.00010 -0.00018 -0.00011 -0.00018 -0.00011 0.00001 -0.00000 -0.00006 -0.00008 -0.00005 -0.00006 -0.00005 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 0.00006 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00009 0.00008 0.00009 0.00009 0.00008 0.00008 0.00002 0.00001 -0.00003 -0.00004 0.00000 -0.00002 0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00000 2.50798 2.75968 2.60581 2.59122 2.29944 2.31816 2.79409 2.81022 2.56309 2.70342 2.62553 2.60234 2.47791 2.62588 2.90426 2.89412 2.06115 2.88851 2.06433 2.06261 2.80537 2.05496 2.06078 2.06474 2.06792 2.06637 2.56943 2.86177 2.06179 2.06369 2.90488 2.06794 2.06722 2.71313 2.03820 2.83713 2.07447 2.06914 2.57347 2.03440 2.03659 2.56522 2.03867 2.03637 2.03752 2.51866 2.05911 2.05106 2.05420 2.05227 1.86777 2.04769 2.14316 2.02661 2.16133 2.24868 1.86533 1.84483 1.96589 1.97412 1.87509 1.96130 1.86270 1.81210 1.95601 1.92549 1.86301 1.93699 1.91849 1.85993 1.97680 1.86907 1.91791 1.91161 1.90699 1.87874 2.16557 1.96489 2.14984 2.18130 2.06518 2.03634 1.92460 1.93633 1.95409 1.88579 1.87902 1.88153 2.04044 1.91252 2.33023 1.86810 1.88771 1.89062 1.95235 1.95695 1.90559 1.93824 1.91066 1.90199 1.91904 1.91589 1.87690 1.86443 2.19256 2.22609 1.95464 1.89206 1.92147 1.90254 1.92073 1.87013 1.84132 2.12173 2.31995 1.94395 2.13006 2.20877 1.85582 2.22351 2.20385 1.92419 2.02462 2.33437 1.92909 2.12313 2.23096 2.18475 2.01719 2.08119 2.12263 2.11973 2.04082 0.04278 3.10481 3.07670 0.97033 -1.09303 3.13179 -0.00937 0.00876 -3.13436 -0.93398 1.31368 -2.98027 1.81083 -2.22469 -0.23545 -1.04471 3.12923 1.09342 2.46707 0.35783 -1.67798 -2.64286 0.52843 0.10637 -3.00552 0.66021 -2.50903 -2.32902 0.78492 -3.03818 0.12213 -0.02044 3.13987 3.02180 -0.09117 0.01233 -3.10064 0.00107 3.11246 -0.01465 3.12490 -0.99685 1.17098 -3.09810 3.03203 -1.08333 0.93077 1.05676 -3.05859 -1.04449 0.60713 -2.61320 2.85716 -0.36317 -1.41981 1.64304 -3.08117 -0.99255 1.11034 1.04060 3.12922 -1.05107 -1.01247 1.07616 -3.10414 -1.37655 1.76447 0.70846 -2.43370 2.76245 -0.37971 0.00642 3.13330 -3.13463 -0.00775 -3.08848 1.07243 -0.97589 -1.02373 3.13718 1.08886 1.12379 -0.99848 -3.04680 3.09388 0.99417 -1.04636 -1.07194 3.11153 1.07099 0.98949 -1.11022 3.13243 -0.00100 3.13625 -3.12752 0.00973 2.10227 -1.02807 -2.08732 1.06553 -0.04108 3.11176 0.02188 -3.11752 -3.14149 0.00230 -0.00483 3.13867 3.14104 0.00135 -3.13697 0.00687 -0.00702 3.13683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000491 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.463494e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3272 1.4604 1.3789 1.3712 1.2168 1.2267 1.4786 1.4871 1.3563 1.4306 1.3894 1.3771 1.3113 1.3896 1.5369 1.5315 1.0907 1.5285 1.0924 1.0915 1.4845 1.0874 1.0905 1.0926 1.0943 1.0935 1.3597 1.5144 1.091 1.0921 1.5372 1.0943 1.0939 1.4357 1.0786 1.5013 1.0978 1.0949 1.3618 1.0766 1.0777 1.3575 1.0788 1.0776 1.0782 1.3328 1.0896 1.0854 1.087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.5873 107.0156 117.3235 122.7937 116.1165 123.8345 128.8416 106.8755 105.7008 112.6369 113.1095 107.4343 112.3741 106.7239 103.8264 112.0706 110.3235 106.7421 110.9812 109.9219 106.5661 113.2612 107.0898 109.8891 109.5286 109.2619 107.6436 124.0782 112.5797 123.1763 124.9793 118.3258 116.6738 110.2716 110.944 111.9609 108.0475 107.6604 107.804 116.9104 109.579 133.5106 107.033 108.1578 108.3244 111.861 112.1256 109.1825 111.0529 109.4729 108.9759 109.9526 109.7728 107.5388 106.824 125.6239 127.546 111.9924 108.407 110.0918 109.0074 110.0497 107.1509 105.4996 121.5659 132.9233 111.38 122.0438 126.5531 106.3304 127.3976 126.2714 110.2482 116.0022 133.7495 110.5287 121.6466 127.8246 125.177 115.5764 119.2436 121.6176 121.4517 116.9305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.4444 177.8857 176.2925 55.6071 -62.6149 179.4353 -0.5361 0.5019 -179.5871 -53.5137 75.2684 -170.7557 103.751 -127.467 -13.4911 -59.8658 179.2822 62.6388 141.3464 20.4944 -96.149 -151.422 30.2812 6.0957 -172.2012 37.8274 -143.7578 -133.4514 44.9633 -174.08 6.9901 -1.1691 179.901 173.1416 -5.2158 0.7045 -177.6528 0.0625 178.3292 -0.8396 179.0429 -57.1124 67.0955 -177.5053 173.7245 -62.0676 53.3316 60.5498 -175.2423 -59.8431 34.7845 -149.7267 163.7018 -20.8094 -81.3511 94.1377 -176.536 -56.8669 63.6199 59.6233 179.2924 -60.2208 -58.0086 61.6604 -177.8527 -78.8604 101.1026 40.6025 -139.4346 158.2873 -21.7498 0.3671 179.5254 -179.5978 -0.4395 -176.9541 61.4491 -55.9113 -58.6534 179.7498 62.3894 64.392 -57.2048 -174.5652 177.2633 56.9589 -59.9556 -61.4209 178.2747 61.3602 56.6905 -63.6139 179.4716 -0.0568 179.6942 -179.1939 0.5572 120.4464 -58.9086 -119.5994 61.0455 -2.3585 178.2865 1.2524 -178.6209 -179.9927 0.1339 -0.2771 179.8336 179.9682 0.0789 -179.7351 0.3937 -0.4018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2325.8252649961 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 -0.0584870317 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.048722 0.000000 2.247611 4.328580 0.000000 4.688800 4.424049 5.874035 0.000000 2.735964 3.161871 3.604792 2.291759 0.000000 3.798445 5.039461 4.978420 2.284024 2.372408 0.000000 4.454818 6.493894 5.676542 4.406977 4.270057 2.220890 0.000000 2.380701 3.885699 2.421916 3.595998 1.478571 2.875977 4.262757 0.000000 3.709579 4.757392 2.844756 4.331299 2.509457 3.984666 5.461675 1.536872 0.000000 3.435860 2.440966 4.131377 2.736984 1.487100 3.720030 5.697341 2.533019 3.017646 0.000000 1.327163 3.555394 1.216816 4.744489 2.511813 3.878450 4.757809 1.531503 2.549387 3.226972 0.000000 3.633345 4.046542 4.766144 1.226712 1.356337 1.430587 3.606858 2.489614 3.456493 2.413893 3.627438 0.000000 4.915836 5.703654 4.332960 4.019063 2.992253 3.925883 5.576391 2.542395 1.528532 3.510558 3.906272 3.420290 0.000000 3.065052 1.378931 3.717833 4.062987 2.481741 4.742431 6.429738 3.059528 3.595970 1.484540 3.022912 3.615079 4.526910 0.000000 1.460367 3.586529 2.700947 6.055477 4.164489 5.132012 5.406208 3.748207 4.922424 4.659567 2.385191 5.048413 6.249187 3.921035 0.000000 2.391999 3.696419 4.173599 6.241779 4.771237 5.430502 5.533267 4.749749 6.087749 5.206683 3.636298 5.394669 7.280045 4.483824 1.514384 0.000000 3.555895 2.237582 3.498849 5.318088 3.522162 5.834065 7.400823 3.621030 3.788887 2.613815 3.255341 4.788587 4.924205 1.359682 4.093637 4.898327 0.000000 3.772290 4.796904 5.149216 7.755737 6.263580 6.942877 6.849264 6.151870 7.398521 6.587795 4.884310 6.929614 8.678929 5.676606 2.515719 1.537196 5.856603 0.000000 5.133291 6.372802 6.141753 2.879651 3.601436 1.389372 2.261104 4.007422 4.845699 4.867744 5.124267 2.488036 4.402837 6.028347 6.433665 6.700993 7.117285 8.184599 0.000000 3.310774 5.201475 4.693915 3.490390 3.034464 1.377100 1.311254 3.153997 4.493184 4.439224 3.653182 2.532609 4.781046 5.121690 4.418804 4.621411 6.114509 6.054393 2.222070 0.000000 3.820803 2.238592 4.034749 6.268839 4.532900 6.685242 8.028065 4.645842 5.047737 3.719140 3.895020 5.736962 6.276977 2.245011 3.861394 4.433881 1.435728 5.081232 8.036974 6.750025 0.000000 3.519043 1.371213 4.474986 5.782732 4.321006 6.234915 7.498099 4.731471 5.481144 3.599399 4.020424 5.330336 6.618662 2.210950 3.537149 3.661766 2.236066 4.375386 7.601071 6.228791 1.357456 0.000000 5.414297 7.111440 6.468085 4.108899 4.522087 2.190011 1.389553 4.670998 5.630094 5.903123 5.525845 3.569044 5.360140 6.896713 6.538061 6.724255 7.934780 8.109135 1.361819 2.153229 8.732598 8.247242 0.000000 4.908997 5.456439 6.543170 8.297478 7.136896 7.614242 7.428423 7.256786 8.589482 7.407959 6.134410 7.619901 9.775573 6.549947 3.854026 2.519032 6.880636 1.501344 8.790852 6.721386 6.024802 5.086253 8.669717 0.000000 5.950718 6.745481 7.551007 9.279873 8.215352 8.419661 7.920498 8.287120 9.659063 8.606590 7.173060 8.592729 10.819291 7.823918 4.880187 3.589600 8.177423 2.517146 9.495182 7.401698 7.340624 6.418275 9.206331 1.332817 0.000000 2.744286 4.743601 2.890765 3.741435 2.083793 2.367532 3.392306 1.090713 2.125174 3.425244 2.081720 2.554774 2.742933 4.070018 4.065674 4.995398 4.688604 6.405365 3.327075 2.476067 5.635496 5.621385 3.794970 7.477466 8.382885 0.000000 3.940964 4.385456 2.962417 4.688460 2.828533 4.751308 6.361206 2.172906 1.092396 2.776761 2.818180 3.960755 2.173820 3.090290 5.029249 6.203518 3.011628 7.436595 5.707669 5.287631 4.349781 4.969950 6.571101 8.634010 9.785626 3.040857 0.000000 3.983793 5.497550 2.574313 5.298347 3.415123 4.596749 5.710594 2.125972 1.091486 4.028031 2.693657 4.329611 2.159795 4.397489 5.013635 6.324854 4.373039 7.529081 5.381837 4.878279 5.513036 6.056292 5.968485 8.820193 9.829035 2.403024 1.750597 0.000000 4.106057 2.600044 5.132050 2.291255 2.084332 3.837410 5.884854 3.422498 3.995696 1.087437 4.143783 2.443349 4.233417 2.113210 5.287922 5.562754 3.363018 6.945017 4.882360 4.668356 4.272154 3.888894 5.985675 7.570159 8.750451 4.162671 3.808893 5.036654 0.000000 4.226008 3.319154 4.416182 3.174248 2.122289 4.272388 6.329282 2.823861 2.715141 1.090518 3.709854 2.971545 2.973602 2.112157 5.451394 6.161301 2.806621 7.510687 5.256568 5.135900 4.128007 4.306412 6.381933 8.406851 9.618692 3.734286 2.283769 3.765455 1.758014 0.000000 5.818778 6.497036 4.913963 4.974168 4.011086 4.996199 6.579843 3.488019 2.165062 4.312014 4.703082 4.479317 1.092614 5.228130 7.079646 8.198216 5.418851 9.546615 5.367942 5.842196 6.810043 7.315266 6.305858 10.698396 11.761792 3.719203 2.513052 2.486554 5.042901 3.577697 0.000000 5.102352 6.294535 4.655825 4.076451 3.301320 3.517180 4.909990 2.778064 2.174788 4.169042 4.174590 3.409171 1.094297 5.247474 6.451994 7.433040 5.759747 8.856434 3.733799 4.328949 7.043806 7.268677 4.571331 9.925090 10.877297 2.529820 3.083738 2.520574 4.802761 3.826752 1.769780 0.000000 5.107944 5.376984 4.912005 3.257315 2.718994 3.746749 5.688073 2.845759 2.186831 2.993267 4.290775 2.951670 1.093477 4.233193 6.504002 7.371536 4.825062 8.819822 4.211038 4.822277 6.197658 6.418302 5.360636 9.802296 10.881990 3.175248 2.542389 3.081329 3.505727 2.381924 1.764769 1.767744 0.000000 2.077531 3.402221 2.635588 6.519882 4.506066 5.870318 6.381260 4.068784 5.001772 4.695459 2.629236 5.571188 6.427997 3.678165 1.091049 2.171224 3.514941 2.772543 7.210642 5.322827 3.066857 2.994984 7.441040 4.157966 5.282443 4.602184 4.882624 5.078944 5.389388 5.387408 7.154609 6.791948 6.682968 0.000000 2.080399 4.642336 2.700848 6.695725 4.769413 5.448138 5.363349 4.077102 5.175593 5.457266 2.680443 5.595634 6.508766 4.837183 1.092058 2.175251 4.919630 2.822575 6.645785 4.566395 4.759649 4.582471 6.569760 4.221907 5.029702 4.178222 5.415656 5.049423 6.155079 6.170219 7.298748 6.590915 6.916265 1.779318 0.000000 2.638016 4.302355 4.585732 6.039401 4.808999 4.966680 4.736272 4.826539 6.277126 5.490083 3.912511 5.184419 7.333923 5.038692 2.143771 1.094306 5.639740 2.169915 6.126934 3.986612 5.355618 4.533811 5.986212 2.782261 3.561431 4.848710 6.564640 6.512879 5.769377 6.476470 8.313599 7.332974 7.421998 3.066333 2.490696 0.000000 2.584737 2.873156 4.523072 5.758597 4.472239 5.344222 5.794042 4.757286 6.079634 4.665754 3.833451 5.074178 7.198131 3.889242 2.137148 1.093925 4.439759 2.167342 6.653712 4.759136 3.924807 2.910016 6.855232 2.742641 3.962095 5.154129 6.083749 6.489332 4.871505 5.672589 8.127477 7.446907 7.135348 2.511239 3.063004 1.765126 0.000000 4.141199 3.276743 3.497548 5.716062 3.869653 6.200686 7.809903 3.715124 3.440232 3.016638 3.500658 5.167161 4.549536 2.172652 4.737944 5.737743 1.078568 6.683563 7.401741 6.564897 2.260966 3.283319 8.256929 7.804463 9.080141 4.786928 2.476069 3.925595 3.884389 2.824615 4.847688 5.479100 4.563433 4.132982 5.412458 6.450597 5.395106 0.000000 4.033284 4.639842 5.101041 8.113984 6.483746 7.497003 7.636537 6.341017 7.441568 6.599602 4.993480 7.309316 8.800392 5.494261 2.715046 2.152612 5.449471 1.097759 8.802422 6.734399 4.483927 3.924029 8.848412 2.129004 3.206351 6.749378 7.326897 7.563590 7.009324 7.451999 9.594683 9.100146 8.943994 2.516791 3.131739 3.062681 2.504324 6.253268 0.000000 4.107403 5.659012 5.207401 8.340899 6.754819 7.262183 6.894477 6.435596 7.649488 7.237511 5.100240 7.415857 8.955539 6.390397 2.763718 2.172158 6.498695 1.094941 8.439623 6.240950 5.805605 5.261953 8.220029 2.140116 2.645629 6.561517 7.775665 7.633048 7.686194 8.115446 9.798431 9.050613 9.214254 3.112970 2.626657 2.516107 3.073778 7.222123 1.764334 0.000000 5.904500 6.799136 6.778712 2.778635 3.954327 2.157614 3.321841 4.488461 5.069471 5.028296 5.779001 2.765729 4.321603 6.342753 7.271560 7.574664 7.442337 9.084525 1.076555 3.245098 8.469008 8.084399 2.238385 9.684690 10.438640 3.934518 5.877245 5.690101 4.943193 5.249198 5.185050 3.672714 3.966361 7.969383 7.545865 7.066508 7.433503 7.652433 9.646394 9.395208 0.000000 2.397387 4.534078 4.054576 3.892247 2.938053 2.152376 2.136379 2.959015 4.447072 4.227627 3.013804 2.854668 5.060758 4.604516 3.382567 3.554837 5.517312 4.987618 3.249959 1.077714 5.982461 5.423654 3.206095 5.715491 6.446537 2.509325 5.111601 4.789875 4.544672 5.040692 6.115672 4.786731 5.148900 4.326518 3.574648 2.959301 3.761835 6.057698 5.659942 5.190484 4.224270 0.000000 4.576532 3.278957 4.473804 7.333575 5.530668 7.674942 8.922717 5.482961 5.758608 4.743913 4.589201 6.770673 7.052071 3.291186 4.355891 4.968760 2.259775 5.339125 9.029444 7.669691 1.078819 2.176995 9.680924 6.311757 7.594812 6.456570 5.000434 6.085095 5.326658 5.051246 7.489151 7.844417 7.057053 3.389094 5.138995 5.975477 4.572645 2.748233 4.560905 5.993480 9.480771 6.856355 0.000000 4.034546 2.082559 5.231154 6.409172 5.118305 6.805376 7.885454 5.578089 6.457831 4.497063 4.770704 5.998216 7.595085 3.206316 3.766296 3.494393 3.306201 3.929363 8.166222 6.668579 2.242094 1.077603 8.718840 4.391885 5.714071 6.379231 6.009050 7.005268 4.637206 5.286212 8.335678 8.184363 7.378771 3.281976 4.808332 4.395927 2.651316 4.337876 3.437809 4.919683 8.706205 5.800025 2.742390 0.000000 6.434500 8.185550 7.405307 5.016848 5.571416 3.245060 2.159995 5.665989 6.525615 6.942252 6.521926 4.586315 6.136686 7.967098 7.505104 7.665372 8.996207 8.998383 2.194991 3.176414 9.805106 9.320393 1.078211 9.512568 9.952514 4.737877 7.505680 6.792059 7.000338 7.372267 7.005653 5.248897 6.167700 8.434580 7.457604 6.866142 7.842466 9.288023 9.783451 9.044874 2.756911 4.192427 10.746203 9.775259 0.000000 5.101165 5.032309 6.864709 8.025762 7.036333 7.635435 7.691887 7.358260 8.681984 7.135524 6.349401 7.485478 9.811917 6.256862 4.228734 2.835495 6.659610 2.203140 8.832026 6.893719 5.752782 4.667774 8.840967 1.089632 2.093476 7.676242 8.648124 9.035272 7.170192 8.153488 10.742418 10.029655 9.722695 4.436274 4.819563 3.181163 2.615797 7.653632 2.545803 3.090964 9.653547 5.925947 6.089892 3.841589 9.720167 0.000000 6.828325 7.356025 8.538310 9.800505 8.930243 9.050046 8.540579 9.127689 10.531012 9.273908 8.090351 9.213050 11.637422 8.521119 5.845911 4.469015 8.943259 3.504788 10.077295 8.066194 8.074332 7.057834 9.781817 2.114519 1.085372 9.222712 10.649768 10.761861 9.310387 10.314294 12.604941 11.690155 11.630705 6.243338 6.062336 4.375616 4.670273 9.891591 4.115997 3.728137 10.997480 7.165121 8.344247 6.263184 10.493802 2.434285 0.000000 6.140770 7.360771 7.556245 9.736493 8.557424 8.647226 7.927824 8.459375 9.808002 9.076741 7.286873 8.951180 10.994534 8.324957 4.996203 3.904443 8.618178 2.781160 9.676591 7.522020 7.837942 7.036578 9.268039 2.114231 1.087034 8.461652 10.002322 9.864011 9.314975 10.057597 11.917325 10.987701 11.156997 5.453312 4.906432 3.782881 4.520173 9.448774 3.518916 2.454167 10.668432 6.575386 8.050279 6.429694 9.958792 3.073006 1.851592 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2707501 0.1681312 0.1287142 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.12D-06 NBF= 688 NBsUse= 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= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28487469640 -1165.28487470 1 1.160405373253e+03 -7.367199037024e+03 2.715726695628e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245690984 LenY= 4245181902 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 14886 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.17D+02 4.53D+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= 3.75D+01 9.16D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.54D-01 4.42D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.78D-03 3.91D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 3.85D-06 1.63D-04. 127 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.22D-09 4.96D-06. 38 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 9.96D-12 2.10D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.27D-14 8.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 888 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 343.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.738 -3.890 359.295 14.695 -10.090 309.192 359.142 -0.977 365.594 19.981 -12.394 324.221 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT163489.900S Tue Jan 11 03:54:40 2022 6.15001808e-01 -2.01714315e+00 5.76035017e-01 3.62738041e+02 -3.89031323e+00 3.59294699e+02 1.46951766e+01 -1.00904960e+01 3.09191556e+02 0.0003 0.0005 0.0007 5.2731 8.6733 10.4178 21.7922 31.3852 36.0193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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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 11-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 scrf=(smd,Solvent=Water) 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/water/CONF587/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF587 water 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 2325.8252649961 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 -0.0584870317 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.048722 0.000000 2.247611 4.328580 0.000000 4.688800 4.424049 5.874035 0.000000 2.735964 3.161871 3.604792 2.291759 0.000000 3.798445 5.039461 4.978420 2.284024 2.372408 0.000000 4.454818 6.493894 5.676542 4.406977 4.270057 2.220890 0.000000 2.380701 3.885699 2.421916 3.595998 1.478571 2.875977 4.262757 0.000000 3.709579 4.757392 2.844756 4.331299 2.509457 3.984666 5.461675 1.536872 0.000000 3.435860 2.440966 4.131377 2.736984 1.487100 3.720030 5.697341 2.533019 3.017646 0.000000 1.327163 3.555394 1.216816 4.744489 2.511813 3.878450 4.757809 1.531503 2.549387 3.226972 0.000000 3.633345 4.046542 4.766144 1.226712 1.356337 1.430587 3.606858 2.489614 3.456493 2.413893 3.627438 0.000000 4.915836 5.703654 4.332960 4.019063 2.992253 3.925883 5.576391 2.542395 1.528532 3.510558 3.906272 3.420290 0.000000 3.065052 1.378931 3.717833 4.062987 2.481741 4.742431 6.429738 3.059528 3.595970 1.484540 3.022912 3.615079 4.526910 0.000000 1.460367 3.586529 2.700947 6.055477 4.164489 5.132012 5.406208 3.748207 4.922424 4.659567 2.385191 5.048413 6.249187 3.921035 0.000000 2.391999 3.696419 4.173599 6.241779 4.771237 5.430502 5.533267 4.749749 6.087749 5.206683 3.636298 5.394669 7.280045 4.483824 1.514384 0.000000 3.555895 2.237582 3.498849 5.318088 3.522162 5.834065 7.400823 3.621030 3.788887 2.613815 3.255341 4.788587 4.924205 1.359682 4.093637 4.898327 0.000000 3.772290 4.796904 5.149216 7.755737 6.263580 6.942877 6.849264 6.151870 7.398521 6.587795 4.884310 6.929614 8.678929 5.676606 2.515719 1.537196 5.856603 0.000000 5.133291 6.372802 6.141753 2.879651 3.601436 1.389372 2.261104 4.007422 4.845699 4.867744 5.124267 2.488036 4.402837 6.028347 6.433665 6.700993 7.117285 8.184599 0.000000 3.310774 5.201475 4.693915 3.490390 3.034464 1.377100 1.311254 3.153997 4.493184 4.439224 3.653182 2.532609 4.781046 5.121690 4.418804 4.621411 6.114509 6.054393 2.222070 0.000000 3.820803 2.238592 4.034749 6.268839 4.532900 6.685242 8.028065 4.645842 5.047737 3.719140 3.895020 5.736962 6.276977 2.245011 3.861394 4.433881 1.435728 5.081232 8.036974 6.750025 0.000000 3.519043 1.371213 4.474986 5.782732 4.321006 6.234915 7.498099 4.731471 5.481144 3.599399 4.020424 5.330336 6.618662 2.210950 3.537149 3.661766 2.236066 4.375386 7.601071 6.228791 1.357456 0.000000 5.414297 7.111440 6.468085 4.108899 4.522087 2.190011 1.389553 4.670998 5.630094 5.903123 5.525845 3.569044 5.360140 6.896713 6.538061 6.724255 7.934780 8.109135 1.361819 2.153229 8.732598 8.247242 0.000000 4.908997 5.456439 6.543170 8.297478 7.136896 7.614242 7.428423 7.256786 8.589482 7.407959 6.134410 7.619901 9.775573 6.549947 3.854026 2.519032 6.880636 1.501344 8.790852 6.721386 6.024802 5.086253 8.669717 0.000000 5.950718 6.745481 7.551007 9.279873 8.215352 8.419661 7.920498 8.287120 9.659063 8.606590 7.173060 8.592729 10.819291 7.823918 4.880187 3.589600 8.177423 2.517146 9.495182 7.401698 7.340624 6.418275 9.206331 1.332817 0.000000 2.744286 4.743601 2.890765 3.741435 2.083793 2.367532 3.392306 1.090713 2.125174 3.425244 2.081720 2.554774 2.742933 4.070018 4.065674 4.995398 4.688604 6.405365 3.327075 2.476067 5.635496 5.621385 3.794970 7.477466 8.382885 0.000000 3.940964 4.385456 2.962417 4.688460 2.828533 4.751308 6.361206 2.172906 1.092396 2.776761 2.818180 3.960755 2.173820 3.090290 5.029249 6.203518 3.011628 7.436595 5.707669 5.287631 4.349781 4.969950 6.571101 8.634010 9.785626 3.040857 0.000000 3.983793 5.497550 2.574313 5.298347 3.415123 4.596749 5.710594 2.125972 1.091486 4.028031 2.693657 4.329611 2.159795 4.397489 5.013635 6.324854 4.373039 7.529081 5.381837 4.878279 5.513036 6.056292 5.968485 8.820193 9.829035 2.403024 1.750597 0.000000 4.106057 2.600044 5.132050 2.291255 2.084332 3.837410 5.884854 3.422498 3.995696 1.087437 4.143783 2.443349 4.233417 2.113210 5.287922 5.562754 3.363018 6.945017 4.882360 4.668356 4.272154 3.888894 5.985675 7.570159 8.750451 4.162671 3.808893 5.036654 0.000000 4.226008 3.319154 4.416182 3.174248 2.122289 4.272388 6.329282 2.823861 2.715141 1.090518 3.709854 2.971545 2.973602 2.112157 5.451394 6.161301 2.806621 7.510687 5.256568 5.135900 4.128007 4.306412 6.381933 8.406851 9.618692 3.734286 2.283769 3.765455 1.758014 0.000000 5.818778 6.497036 4.913963 4.974168 4.011086 4.996199 6.579843 3.488019 2.165062 4.312014 4.703082 4.479317 1.092614 5.228130 7.079646 8.198216 5.418851 9.546615 5.367942 5.842196 6.810043 7.315266 6.305858 10.698396 11.761792 3.719203 2.513052 2.486554 5.042901 3.577697 0.000000 5.102352 6.294535 4.655825 4.076451 3.301320 3.517180 4.909990 2.778064 2.174788 4.169042 4.174590 3.409171 1.094297 5.247474 6.451994 7.433040 5.759747 8.856434 3.733799 4.328949 7.043806 7.268677 4.571331 9.925090 10.877297 2.529820 3.083738 2.520574 4.802761 3.826752 1.769780 0.000000 5.107944 5.376984 4.912005 3.257315 2.718994 3.746749 5.688073 2.845759 2.186831 2.993267 4.290775 2.951670 1.093477 4.233193 6.504002 7.371536 4.825062 8.819822 4.211038 4.822277 6.197658 6.418302 5.360636 9.802296 10.881990 3.175248 2.542389 3.081329 3.505727 2.381924 1.764769 1.767744 0.000000 2.077531 3.402221 2.635588 6.519882 4.506066 5.870318 6.381260 4.068784 5.001772 4.695459 2.629236 5.571188 6.427997 3.678165 1.091049 2.171224 3.514941 2.772543 7.210642 5.322827 3.066857 2.994984 7.441040 4.157966 5.282443 4.602184 4.882624 5.078944 5.389388 5.387408 7.154609 6.791948 6.682968 0.000000 2.080399 4.642336 2.700848 6.695725 4.769413 5.448138 5.363349 4.077102 5.175593 5.457266 2.680443 5.595634 6.508766 4.837183 1.092058 2.175251 4.919630 2.822575 6.645785 4.566395 4.759649 4.582471 6.569760 4.221907 5.029702 4.178222 5.415656 5.049423 6.155079 6.170219 7.298748 6.590915 6.916265 1.779318 0.000000 2.638016 4.302355 4.585732 6.039401 4.808999 4.966680 4.736272 4.826539 6.277126 5.490083 3.912511 5.184419 7.333923 5.038692 2.143771 1.094306 5.639740 2.169915 6.126934 3.986612 5.355618 4.533811 5.986212 2.782261 3.561431 4.848710 6.564640 6.512879 5.769377 6.476470 8.313599 7.332974 7.421998 3.066333 2.490696 0.000000 2.584737 2.873156 4.523072 5.758597 4.472239 5.344222 5.794042 4.757286 6.079634 4.665754 3.833451 5.074178 7.198131 3.889242 2.137148 1.093925 4.439759 2.167342 6.653712 4.759136 3.924807 2.910016 6.855232 2.742641 3.962095 5.154129 6.083749 6.489332 4.871505 5.672589 8.127477 7.446907 7.135348 2.511239 3.063004 1.765126 0.000000 4.141199 3.276743 3.497548 5.716062 3.869653 6.200686 7.809903 3.715124 3.440232 3.016638 3.500658 5.167161 4.549536 2.172652 4.737944 5.737743 1.078568 6.683563 7.401741 6.564897 2.260966 3.283319 8.256929 7.804463 9.080141 4.786928 2.476069 3.925595 3.884389 2.824615 4.847688 5.479100 4.563433 4.132982 5.412458 6.450597 5.395106 0.000000 4.033284 4.639842 5.101041 8.113984 6.483746 7.497003 7.636537 6.341017 7.441568 6.599602 4.993480 7.309316 8.800392 5.494261 2.715046 2.152612 5.449471 1.097759 8.802422 6.734399 4.483927 3.924029 8.848412 2.129004 3.206351 6.749378 7.326897 7.563590 7.009324 7.451999 9.594683 9.100146 8.943994 2.516791 3.131739 3.062681 2.504324 6.253268 0.000000 4.107403 5.659012 5.207401 8.340899 6.754819 7.262183 6.894477 6.435596 7.649488 7.237511 5.100240 7.415857 8.955539 6.390397 2.763718 2.172158 6.498695 1.094941 8.439623 6.240950 5.805605 5.261953 8.220029 2.140116 2.645629 6.561517 7.775665 7.633048 7.686194 8.115446 9.798431 9.050613 9.214254 3.112970 2.626657 2.516107 3.073778 7.222123 1.764334 0.000000 5.904500 6.799136 6.778712 2.778635 3.954327 2.157614 3.321841 4.488461 5.069471 5.028296 5.779001 2.765729 4.321603 6.342753 7.271560 7.574664 7.442337 9.084525 1.076555 3.245098 8.469008 8.084399 2.238385 9.684690 10.438640 3.934518 5.877245 5.690101 4.943193 5.249198 5.185050 3.672714 3.966361 7.969383 7.545865 7.066508 7.433503 7.652433 9.646394 9.395208 0.000000 2.397387 4.534078 4.054576 3.892247 2.938053 2.152376 2.136379 2.959015 4.447072 4.227627 3.013804 2.854668 5.060758 4.604516 3.382567 3.554837 5.517312 4.987618 3.249959 1.077714 5.982461 5.423654 3.206095 5.715491 6.446537 2.509325 5.111601 4.789875 4.544672 5.040692 6.115672 4.786731 5.148900 4.326518 3.574648 2.959301 3.761835 6.057698 5.659942 5.190484 4.224270 0.000000 4.576532 3.278957 4.473804 7.333575 5.530668 7.674942 8.922717 5.482961 5.758608 4.743913 4.589201 6.770673 7.052071 3.291186 4.355891 4.968760 2.259775 5.339125 9.029444 7.669691 1.078819 2.176995 9.680924 6.311757 7.594812 6.456570 5.000434 6.085095 5.326658 5.051246 7.489151 7.844417 7.057053 3.389094 5.138995 5.975477 4.572645 2.748233 4.560905 5.993480 9.480771 6.856355 0.000000 4.034546 2.082559 5.231154 6.409172 5.118305 6.805376 7.885454 5.578089 6.457831 4.497063 4.770704 5.998216 7.595085 3.206316 3.766296 3.494393 3.306201 3.929363 8.166222 6.668579 2.242094 1.077603 8.718840 4.391885 5.714071 6.379231 6.009050 7.005268 4.637206 5.286212 8.335678 8.184363 7.378771 3.281976 4.808332 4.395927 2.651316 4.337876 3.437809 4.919683 8.706205 5.800025 2.742390 0.000000 6.434500 8.185550 7.405307 5.016848 5.571416 3.245060 2.159995 5.665989 6.525615 6.942252 6.521926 4.586315 6.136686 7.967098 7.505104 7.665372 8.996207 8.998383 2.194991 3.176414 9.805106 9.320393 1.078211 9.512568 9.952514 4.737877 7.505680 6.792059 7.000338 7.372267 7.005653 5.248897 6.167700 8.434580 7.457604 6.866142 7.842466 9.288023 9.783451 9.044874 2.756911 4.192427 10.746203 9.775259 0.000000 5.101165 5.032309 6.864709 8.025762 7.036333 7.635435 7.691887 7.358260 8.681984 7.135524 6.349401 7.485478 9.811917 6.256862 4.228734 2.835495 6.659610 2.203140 8.832026 6.893719 5.752782 4.667774 8.840967 1.089632 2.093476 7.676242 8.648124 9.035272 7.170192 8.153488 10.742418 10.029655 9.722695 4.436274 4.819563 3.181163 2.615797 7.653632 2.545803 3.090964 9.653547 5.925947 6.089892 3.841589 9.720167 0.000000 6.828325 7.356025 8.538310 9.800505 8.930243 9.050046 8.540579 9.127689 10.531012 9.273908 8.090351 9.213050 11.637422 8.521119 5.845911 4.469015 8.943259 3.504788 10.077295 8.066194 8.074332 7.057834 9.781817 2.114519 1.085372 9.222712 10.649768 10.761861 9.310387 10.314294 12.604941 11.690155 11.630705 6.243338 6.062336 4.375616 4.670273 9.891591 4.115997 3.728137 10.997480 7.165121 8.344247 6.263184 10.493802 2.434285 0.000000 6.140770 7.360771 7.556245 9.736493 8.557424 8.647226 7.927824 8.459375 9.808002 9.076741 7.286873 8.951180 10.994534 8.324957 4.996203 3.904443 8.618178 2.781160 9.676591 7.522020 7.837942 7.036578 9.268039 2.114231 1.087034 8.461652 10.002322 9.864011 9.314975 10.057597 11.917325 10.987701 11.156997 5.453312 4.906432 3.782881 4.520173 9.448774 3.518916 2.454167 10.668432 6.575386 8.050279 6.429694 9.958792 3.073006 1.851592 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2707501 0.1681312 0.1287142 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.12D-06 NBF= 688 NBsUse= 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= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28487469641 -1165.28487470 1 1.160405373122e+03 -7.367199037063e+03 2.715726695798e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245690984 LenY= 4245181902 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. PT1412.700S Tue Jan 11 03:55:53 2022 GINC-BELVIS5 PAULAPLA 11-Jan-2022 0 Wavefunction pefurazoate CONF587 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2848747 RMSD=2.960e-09 Dipole=-1.98764,-0.4861357,0.7693301 Quadrupole=-3.2225855,13.3250075,-10.102422,-0.0443464,1.2542514,9.8004783 PG=C01 [X(C18H23N3O4)] 0 0.141783628 -0.9133059259 0.7595904978 0 -1.9607431963 -0.8345379027 -1.4467378869 0 -0.8539035219 -0.4471907007 2.7199723988 0 0.3446870252 2.9075788776 -1.9504869177 0 -0.3609161049 1.5956383865 -0.2089081519 0 1.9149550587 2.2247833862 -0.4389272766 0 3.8837769417 1.4453632032 0.2308462636 0 -0.2547932311 1.3822629647 1.2503315277 0 -1.1945052415 2.2969203798 2.0517793897 0 -1.7164788229 1.510421538 -0.8144290308 0 -0.3890615804 -0.0889610275 1.6540295125 0 0.5691111693 2.27959362 -0.9208796171 0 -0.9476447751 3.7758550157 1.7547578073 0 -2.3649476146 0.1897207931 -0.6166988372 0 0.1162875594 -2.3425806055 1.058244819 0 0.690712874 -3.057844465 -0.1466589628 0 -3.3161918305 -0.2671010356 0.2407293977 0 0.6377593702 -4.5828291261 0.0393258833 0 2.8027088166 3.291776668 -0.5003448214 0 2.6308254626 1.133982552 0.0016278596 0 -3.5150461457 -1.6565648746 -0.0612017546 0 -2.6712620848 -1.9495971716 -1.0833792357 0 3.9963877066 2.7972602739 -0.07007094 0 1.1417070264 -5.3146503653 -1.1708430755 0 2.1737950023 -6.1578762074 -1.1837213627 0 0.7626947224 1.6417071684 1.5453923739 0 -2.2366062718 2.0287855777 1.8634744322 0 -1.0066284038 2.0932005364 3.1074985433 0 -1.6039470846 1.7044622147 -1.8784799088 0 -2.3567617773 2.2909237029 -0.4020163696 0 -1.5870657305 4.4001036476 2.3834542763 0 0.0934319937 4.0466779479 1.9555056246 0 -1.1628203476 4.0249968119 0.7120116701 0 -0.9185375943 -2.63201648 1.2473267274 0 0.7077260484 -2.5155457209 1.9598399177 0 1.7250107536 -2.7363986053 -0.3028842567 0 0.1193179482 -2.773320261 -1.0350429633 0 -3.8051403391 0.3159334193 1.0051308276 0 -0.4044904822 -4.8734519726 0.2246048714 0 1.2160855538 -4.8743913475 0.9221775559 0 2.4870640433 4.269759422 -0.8211085311 0 2.1829121368 0.1589868829 0.1027431169 0 -4.1930551606 -2.3418101495 0.4231471322 0 -2.4605779347 -2.8467867961 -1.641852092 0 4.9287353628 3.3265569233 0.0444361813 0 0.6078763226 -5.1124920747 -2.098988655 0 2.4921605463 -6.6536608379 -2.0952444802 0 2.734375887 -6.3820589259 -0.2797669366 Gaussian 16 11-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 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/water/CONF587/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF587 water 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 2325.8252649961 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 -0.0584870317 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.048722 0.000000 2.247611 4.328580 0.000000 4.688800 4.424049 5.874035 0.000000 2.735964 3.161871 3.604792 2.291759 0.000000 3.798445 5.039461 4.978420 2.284024 2.372408 0.000000 4.454818 6.493894 5.676542 4.406977 4.270057 2.220890 0.000000 2.380701 3.885699 2.421916 3.595998 1.478571 2.875977 4.262757 0.000000 3.709579 4.757392 2.844756 4.331299 2.509457 3.984666 5.461675 1.536872 0.000000 3.435860 2.440966 4.131377 2.736984 1.487100 3.720030 5.697341 2.533019 3.017646 0.000000 1.327163 3.555394 1.216816 4.744489 2.511813 3.878450 4.757809 1.531503 2.549387 3.226972 0.000000 3.633345 4.046542 4.766144 1.226712 1.356337 1.430587 3.606858 2.489614 3.456493 2.413893 3.627438 0.000000 4.915836 5.703654 4.332960 4.019063 2.992253 3.925883 5.576391 2.542395 1.528532 3.510558 3.906272 3.420290 0.000000 3.065052 1.378931 3.717833 4.062987 2.481741 4.742431 6.429738 3.059528 3.595970 1.484540 3.022912 3.615079 4.526910 0.000000 1.460367 3.586529 2.700947 6.055477 4.164489 5.132012 5.406208 3.748207 4.922424 4.659567 2.385191 5.048413 6.249187 3.921035 0.000000 2.391999 3.696419 4.173599 6.241779 4.771237 5.430502 5.533267 4.749749 6.087749 5.206683 3.636298 5.394669 7.280045 4.483824 1.514384 0.000000 3.555895 2.237582 3.498849 5.318088 3.522162 5.834065 7.400823 3.621030 3.788887 2.613815 3.255341 4.788587 4.924205 1.359682 4.093637 4.898327 0.000000 3.772290 4.796904 5.149216 7.755737 6.263580 6.942877 6.849264 6.151870 7.398521 6.587795 4.884310 6.929614 8.678929 5.676606 2.515719 1.537196 5.856603 0.000000 5.133291 6.372802 6.141753 2.879651 3.601436 1.389372 2.261104 4.007422 4.845699 4.867744 5.124267 2.488036 4.402837 6.028347 6.433665 6.700993 7.117285 8.184599 0.000000 3.310774 5.201475 4.693915 3.490390 3.034464 1.377100 1.311254 3.153997 4.493184 4.439224 3.653182 2.532609 4.781046 5.121690 4.418804 4.621411 6.114509 6.054393 2.222070 0.000000 3.820803 2.238592 4.034749 6.268839 4.532900 6.685242 8.028065 4.645842 5.047737 3.719140 3.895020 5.736962 6.276977 2.245011 3.861394 4.433881 1.435728 5.081232 8.036974 6.750025 0.000000 3.519043 1.371213 4.474986 5.782732 4.321006 6.234915 7.498099 4.731471 5.481144 3.599399 4.020424 5.330336 6.618662 2.210950 3.537149 3.661766 2.236066 4.375386 7.601071 6.228791 1.357456 0.000000 5.414297 7.111440 6.468085 4.108899 4.522087 2.190011 1.389553 4.670998 5.630094 5.903123 5.525845 3.569044 5.360140 6.896713 6.538061 6.724255 7.934780 8.109135 1.361819 2.153229 8.732598 8.247242 0.000000 4.908997 5.456439 6.543170 8.297478 7.136896 7.614242 7.428423 7.256786 8.589482 7.407959 6.134410 7.619901 9.775573 6.549947 3.854026 2.519032 6.880636 1.501344 8.790852 6.721386 6.024802 5.086253 8.669717 0.000000 5.950718 6.745481 7.551007 9.279873 8.215352 8.419661 7.920498 8.287120 9.659063 8.606590 7.173060 8.592729 10.819291 7.823918 4.880187 3.589600 8.177423 2.517146 9.495182 7.401698 7.340624 6.418275 9.206331 1.332817 0.000000 2.744286 4.743601 2.890765 3.741435 2.083793 2.367532 3.392306 1.090713 2.125174 3.425244 2.081720 2.554774 2.742933 4.070018 4.065674 4.995398 4.688604 6.405365 3.327075 2.476067 5.635496 5.621385 3.794970 7.477466 8.382885 0.000000 3.940964 4.385456 2.962417 4.688460 2.828533 4.751308 6.361206 2.172906 1.092396 2.776761 2.818180 3.960755 2.173820 3.090290 5.029249 6.203518 3.011628 7.436595 5.707669 5.287631 4.349781 4.969950 6.571101 8.634010 9.785626 3.040857 0.000000 3.983793 5.497550 2.574313 5.298347 3.415123 4.596749 5.710594 2.125972 1.091486 4.028031 2.693657 4.329611 2.159795 4.397489 5.013635 6.324854 4.373039 7.529081 5.381837 4.878279 5.513036 6.056292 5.968485 8.820193 9.829035 2.403024 1.750597 0.000000 4.106057 2.600044 5.132050 2.291255 2.084332 3.837410 5.884854 3.422498 3.995696 1.087437 4.143783 2.443349 4.233417 2.113210 5.287922 5.562754 3.363018 6.945017 4.882360 4.668356 4.272154 3.888894 5.985675 7.570159 8.750451 4.162671 3.808893 5.036654 0.000000 4.226008 3.319154 4.416182 3.174248 2.122289 4.272388 6.329282 2.823861 2.715141 1.090518 3.709854 2.971545 2.973602 2.112157 5.451394 6.161301 2.806621 7.510687 5.256568 5.135900 4.128007 4.306412 6.381933 8.406851 9.618692 3.734286 2.283769 3.765455 1.758014 0.000000 5.818778 6.497036 4.913963 4.974168 4.011086 4.996199 6.579843 3.488019 2.165062 4.312014 4.703082 4.479317 1.092614 5.228130 7.079646 8.198216 5.418851 9.546615 5.367942 5.842196 6.810043 7.315266 6.305858 10.698396 11.761792 3.719203 2.513052 2.486554 5.042901 3.577697 0.000000 5.102352 6.294535 4.655825 4.076451 3.301320 3.517180 4.909990 2.778064 2.174788 4.169042 4.174590 3.409171 1.094297 5.247474 6.451994 7.433040 5.759747 8.856434 3.733799 4.328949 7.043806 7.268677 4.571331 9.925090 10.877297 2.529820 3.083738 2.520574 4.802761 3.826752 1.769780 0.000000 5.107944 5.376984 4.912005 3.257315 2.718994 3.746749 5.688073 2.845759 2.186831 2.993267 4.290775 2.951670 1.093477 4.233193 6.504002 7.371536 4.825062 8.819822 4.211038 4.822277 6.197658 6.418302 5.360636 9.802296 10.881990 3.175248 2.542389 3.081329 3.505727 2.381924 1.764769 1.767744 0.000000 2.077531 3.402221 2.635588 6.519882 4.506066 5.870318 6.381260 4.068784 5.001772 4.695459 2.629236 5.571188 6.427997 3.678165 1.091049 2.171224 3.514941 2.772543 7.210642 5.322827 3.066857 2.994984 7.441040 4.157966 5.282443 4.602184 4.882624 5.078944 5.389388 5.387408 7.154609 6.791948 6.682968 0.000000 2.080399 4.642336 2.700848 6.695725 4.769413 5.448138 5.363349 4.077102 5.175593 5.457266 2.680443 5.595634 6.508766 4.837183 1.092058 2.175251 4.919630 2.822575 6.645785 4.566395 4.759649 4.582471 6.569760 4.221907 5.029702 4.178222 5.415656 5.049423 6.155079 6.170219 7.298748 6.590915 6.916265 1.779318 0.000000 2.638016 4.302355 4.585732 6.039401 4.808999 4.966680 4.736272 4.826539 6.277126 5.490083 3.912511 5.184419 7.333923 5.038692 2.143771 1.094306 5.639740 2.169915 6.126934 3.986612 5.355618 4.533811 5.986212 2.782261 3.561431 4.848710 6.564640 6.512879 5.769377 6.476470 8.313599 7.332974 7.421998 3.066333 2.490696 0.000000 2.584737 2.873156 4.523072 5.758597 4.472239 5.344222 5.794042 4.757286 6.079634 4.665754 3.833451 5.074178 7.198131 3.889242 2.137148 1.093925 4.439759 2.167342 6.653712 4.759136 3.924807 2.910016 6.855232 2.742641 3.962095 5.154129 6.083749 6.489332 4.871505 5.672589 8.127477 7.446907 7.135348 2.511239 3.063004 1.765126 0.000000 4.141199 3.276743 3.497548 5.716062 3.869653 6.200686 7.809903 3.715124 3.440232 3.016638 3.500658 5.167161 4.549536 2.172652 4.737944 5.737743 1.078568 6.683563 7.401741 6.564897 2.260966 3.283319 8.256929 7.804463 9.080141 4.786928 2.476069 3.925595 3.884389 2.824615 4.847688 5.479100 4.563433 4.132982 5.412458 6.450597 5.395106 0.000000 4.033284 4.639842 5.101041 8.113984 6.483746 7.497003 7.636537 6.341017 7.441568 6.599602 4.993480 7.309316 8.800392 5.494261 2.715046 2.152612 5.449471 1.097759 8.802422 6.734399 4.483927 3.924029 8.848412 2.129004 3.206351 6.749378 7.326897 7.563590 7.009324 7.451999 9.594683 9.100146 8.943994 2.516791 3.131739 3.062681 2.504324 6.253268 0.000000 4.107403 5.659012 5.207401 8.340899 6.754819 7.262183 6.894477 6.435596 7.649488 7.237511 5.100240 7.415857 8.955539 6.390397 2.763718 2.172158 6.498695 1.094941 8.439623 6.240950 5.805605 5.261953 8.220029 2.140116 2.645629 6.561517 7.775665 7.633048 7.686194 8.115446 9.798431 9.050613 9.214254 3.112970 2.626657 2.516107 3.073778 7.222123 1.764334 0.000000 5.904500 6.799136 6.778712 2.778635 3.954327 2.157614 3.321841 4.488461 5.069471 5.028296 5.779001 2.765729 4.321603 6.342753 7.271560 7.574664 7.442337 9.084525 1.076555 3.245098 8.469008 8.084399 2.238385 9.684690 10.438640 3.934518 5.877245 5.690101 4.943193 5.249198 5.185050 3.672714 3.966361 7.969383 7.545865 7.066508 7.433503 7.652433 9.646394 9.395208 0.000000 2.397387 4.534078 4.054576 3.892247 2.938053 2.152376 2.136379 2.959015 4.447072 4.227627 3.013804 2.854668 5.060758 4.604516 3.382567 3.554837 5.517312 4.987618 3.249959 1.077714 5.982461 5.423654 3.206095 5.715491 6.446537 2.509325 5.111601 4.789875 4.544672 5.040692 6.115672 4.786731 5.148900 4.326518 3.574648 2.959301 3.761835 6.057698 5.659942 5.190484 4.224270 0.000000 4.576532 3.278957 4.473804 7.333575 5.530668 7.674942 8.922717 5.482961 5.758608 4.743913 4.589201 6.770673 7.052071 3.291186 4.355891 4.968760 2.259775 5.339125 9.029444 7.669691 1.078819 2.176995 9.680924 6.311757 7.594812 6.456570 5.000434 6.085095 5.326658 5.051246 7.489151 7.844417 7.057053 3.389094 5.138995 5.975477 4.572645 2.748233 4.560905 5.993480 9.480771 6.856355 0.000000 4.034546 2.082559 5.231154 6.409172 5.118305 6.805376 7.885454 5.578089 6.457831 4.497063 4.770704 5.998216 7.595085 3.206316 3.766296 3.494393 3.306201 3.929363 8.166222 6.668579 2.242094 1.077603 8.718840 4.391885 5.714071 6.379231 6.009050 7.005268 4.637206 5.286212 8.335678 8.184363 7.378771 3.281976 4.808332 4.395927 2.651316 4.337876 3.437809 4.919683 8.706205 5.800025 2.742390 0.000000 6.434500 8.185550 7.405307 5.016848 5.571416 3.245060 2.159995 5.665989 6.525615 6.942252 6.521926 4.586315 6.136686 7.967098 7.505104 7.665372 8.996207 8.998383 2.194991 3.176414 9.805106 9.320393 1.078211 9.512568 9.952514 4.737877 7.505680 6.792059 7.000338 7.372267 7.005653 5.248897 6.167700 8.434580 7.457604 6.866142 7.842466 9.288023 9.783451 9.044874 2.756911 4.192427 10.746203 9.775259 0.000000 5.101165 5.032309 6.864709 8.025762 7.036333 7.635435 7.691887 7.358260 8.681984 7.135524 6.349401 7.485478 9.811917 6.256862 4.228734 2.835495 6.659610 2.203140 8.832026 6.893719 5.752782 4.667774 8.840967 1.089632 2.093476 7.676242 8.648124 9.035272 7.170192 8.153488 10.742418 10.029655 9.722695 4.436274 4.819563 3.181163 2.615797 7.653632 2.545803 3.090964 9.653547 5.925947 6.089892 3.841589 9.720167 0.000000 6.828325 7.356025 8.538310 9.800505 8.930243 9.050046 8.540579 9.127689 10.531012 9.273908 8.090351 9.213050 11.637422 8.521119 5.845911 4.469015 8.943259 3.504788 10.077295 8.066194 8.074332 7.057834 9.781817 2.114519 1.085372 9.222712 10.649768 10.761861 9.310387 10.314294 12.604941 11.690155 11.630705 6.243338 6.062336 4.375616 4.670273 9.891591 4.115997 3.728137 10.997480 7.165121 8.344247 6.263184 10.493802 2.434285 0.000000 6.140770 7.360771 7.556245 9.736493 8.557424 8.647226 7.927824 8.459375 9.808002 9.076741 7.286873 8.951180 10.994534 8.324957 4.996203 3.904443 8.618178 2.781160 9.676591 7.522020 7.837942 7.036578 9.268039 2.114231 1.087034 8.461652 10.002322 9.864011 9.314975 10.057597 11.917325 10.987701 11.156997 5.453312 4.906432 3.782881 4.520173 9.448774 3.518916 2.454167 10.668432 6.575386 8.050279 6.429694 9.958792 3.073006 1.851592 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2707501 0.1681312 0.1287142 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.12D-06 NBF= 688 NBsUse= 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= 709 709 709 709 709 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28487469641 -1165.28487470 1 1.160405373122e+03 -7.367199037063e+03 2.715726695798e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245690984 LenY= 4245181902 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 4.9150 252.26 0.0375 0.000 92 93 0.69790 -1165.10425258 2 Singlet-A 5.1519 240.66 0.0386 0.000 91 93 0.67651 92 94 -0.13339 3 Singlet-A 5.1750 239.58 0.0832 0.000 91 93 0.12895 92 94 0.66437 92 95 0.18037 4 Singlet-A 5.5704 222.58 0.0144 0.000 85 94 0.16040 87 93 0.10576 88 93 0.15126 89 93 0.29021 89 94 0.38879 89 95 0.13720 90 93 -0.12233 90 94 -0.13788 91 94 0.33898 5 Singlet-A 5.5920 221.72 0.0053 0.000 83 93 -0.10199 87 93 -0.21221 88 93 -0.28363 89 93 -0.31044 90 93 0.11687 91 94 0.46767 6 Singlet-A 5.6229 220.50 0.0027 0.000 85 94 -0.14485 87 93 0.20415 88 93 0.25687 89 94 -0.37695 89 95 -0.12289 90 94 0.13802 91 94 0.37730 7 Singlet-A 5.7870 214.24 0.1425 0.000 87 93 0.20709 88 93 0.24987 89 93 -0.23325 89 94 0.12814 90 93 0.45079 92 95 -0.28526 8 Singlet-A 5.8320 212.59 0.0906 0.000 89 93 0.23320 90 93 0.48812 92 95 0.36817 92 97 -0.17500 9 Singlet-A 5.8912 210.46 0.0461 0.000 87 93 -0.13247 88 93 -0.17553 89 93 0.36835 90 93 0.16061 92 95 -0.21342 92 97 0.40042 92 99 -0.15460 92 100 -0.12939 10 Singlet-A 5.9781 207.40 0.0749 0.000 88 93 0.10800 89 93 -0.20757 92 94 -0.15386 92 95 0.40253 92 96 -0.21271 92 97 0.42167 PT62952.100S Tue Jan 11 04:39:48 2022 GINC-BELVIS5 PAULAPLA 11-Jan-2022 0 Electronicspectrum pefurazoate CONF587 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2848747 RMSD=2.610e-09 PG=C01 [X(C18H23N3O4)] 0 0.141783628 -0.9133059259 0.7595904978 0 -1.9607431963 -0.8345379027 -1.4467378869 0 -0.8539035219 -0.4471907007 2.7199723988 0 0.3446870252 2.9075788776 -1.9504869177 0 -0.3609161049 1.5956383865 -0.2089081519 0 1.9149550587 2.2247833862 -0.4389272766 0 3.8837769417 1.4453632032 0.2308462636 0 -0.2547932311 1.3822629647 1.2503315277 0 -1.1945052415 2.2969203798 2.0517793897 0 -1.7164788229 1.510421538 -0.8144290308 0 -0.3890615804 -0.0889610275 1.6540295125 0 0.5691111693 2.27959362 -0.9208796171 0 -0.9476447751 3.7758550157 1.7547578073 0 -2.3649476146 0.1897207931 -0.6166988372 0 0.1162875594 -2.3425806055 1.058244819 0 0.690712874 -3.057844465 -0.1466589628 0 -3.3161918305 -0.2671010356 0.2407293977 0 0.6377593702 -4.5828291261 0.0393258833 0 2.8027088166 3.291776668 -0.5003448214 0 2.6308254626 1.133982552 0.0016278596 0 -3.5150461457 -1.6565648746 -0.0612017546 0 -2.6712620848 -1.9495971716 -1.0833792357 0 3.9963877066 2.7972602739 -0.07007094 0 1.1417070264 -5.3146503653 -1.1708430755 0 2.1737950023 -6.1578762074 -1.1837213627 0 0.7626947224 1.6417071684 1.5453923739 0 -2.2366062718 2.0287855777 1.8634744322 0 -1.0066284038 2.0932005364 3.1074985433 0 -1.6039470846 1.7044622147 -1.8784799088 0 -2.3567617773 2.2909237029 -0.4020163696 0 -1.5870657305 4.4001036476 2.3834542763 0 0.0934319937 4.0466779479 1.9555056246 0 -1.1628203476 4.0249968119 0.7120116701 0 -0.9185375943 -2.63201648 1.2473267274 0 0.7077260484 -2.5155457209 1.9598399177 0 1.7250107536 -2.7363986053 -0.3028842567 0 0.1193179482 -2.773320261 -1.0350429633 0 -3.8051403391 0.3159334193 1.0051308276 0 -0.4044904822 -4.8734519726 0.2246048714 0 1.2160855538 -4.8743913475 0.9221775559 0 2.4870640433 4.269759422 -0.8211085311 0 2.1829121368 0.1589868829 0.1027431169 0 -4.1930551606 -2.3418101495 0.4231471322 0 -2.4605779347 -2.8467867961 -1.641852092 0 4.9287353628 3.3265569233 0.0444361813 0 0.6078763226 -5.1124920747 -2.098988655 0 2.4921605463 -6.6536608379 -2.0952444802 0 2.734375887 -6.3820589259 -0.2797669366 Gaussian 16 11-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 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/water/CONF587/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF587 water 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 2325.8252649961 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 -0.0584870317 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.048722 0.000000 2.247611 4.328580 0.000000 4.688800 4.424049 5.874035 0.000000 2.735964 3.161871 3.604792 2.291759 0.000000 3.798445 5.039461 4.978420 2.284024 2.372408 0.000000 4.454818 6.493894 5.676542 4.406977 4.270057 2.220890 0.000000 2.380701 3.885699 2.421916 3.595998 1.478571 2.875977 4.262757 0.000000 3.709579 4.757392 2.844756 4.331299 2.509457 3.984666 5.461675 1.536872 0.000000 3.435860 2.440966 4.131377 2.736984 1.487100 3.720030 5.697341 2.533019 3.017646 0.000000 1.327163 3.555394 1.216816 4.744489 2.511813 3.878450 4.757809 1.531503 2.549387 3.226972 0.000000 3.633345 4.046542 4.766144 1.226712 1.356337 1.430587 3.606858 2.489614 3.456493 2.413893 3.627438 0.000000 4.915836 5.703654 4.332960 4.019063 2.992253 3.925883 5.576391 2.542395 1.528532 3.510558 3.906272 3.420290 0.000000 3.065052 1.378931 3.717833 4.062987 2.481741 4.742431 6.429738 3.059528 3.595970 1.484540 3.022912 3.615079 4.526910 0.000000 1.460367 3.586529 2.700947 6.055477 4.164489 5.132012 5.406208 3.748207 4.922424 4.659567 2.385191 5.048413 6.249187 3.921035 0.000000 2.391999 3.696419 4.173599 6.241779 4.771237 5.430502 5.533267 4.749749 6.087749 5.206683 3.636298 5.394669 7.280045 4.483824 1.514384 0.000000 3.555895 2.237582 3.498849 5.318088 3.522162 5.834065 7.400823 3.621030 3.788887 2.613815 3.255341 4.788587 4.924205 1.359682 4.093637 4.898327 0.000000 3.772290 4.796904 5.149216 7.755737 6.263580 6.942877 6.849264 6.151870 7.398521 6.587795 4.884310 6.929614 8.678929 5.676606 2.515719 1.537196 5.856603 0.000000 5.133291 6.372802 6.141753 2.879651 3.601436 1.389372 2.261104 4.007422 4.845699 4.867744 5.124267 2.488036 4.402837 6.028347 6.433665 6.700993 7.117285 8.184599 0.000000 3.310774 5.201475 4.693915 3.490390 3.034464 1.377100 1.311254 3.153997 4.493184 4.439224 3.653182 2.532609 4.781046 5.121690 4.418804 4.621411 6.114509 6.054393 2.222070 0.000000 3.820803 2.238592 4.034749 6.268839 4.532900 6.685242 8.028065 4.645842 5.047737 3.719140 3.895020 5.736962 6.276977 2.245011 3.861394 4.433881 1.435728 5.081232 8.036974 6.750025 0.000000 3.519043 1.371213 4.474986 5.782732 4.321006 6.234915 7.498099 4.731471 5.481144 3.599399 4.020424 5.330336 6.618662 2.210950 3.537149 3.661766 2.236066 4.375386 7.601071 6.228791 1.357456 0.000000 5.414297 7.111440 6.468085 4.108899 4.522087 2.190011 1.389553 4.670998 5.630094 5.903123 5.525845 3.569044 5.360140 6.896713 6.538061 6.724255 7.934780 8.109135 1.361819 2.153229 8.732598 8.247242 0.000000 4.908997 5.456439 6.543170 8.297478 7.136896 7.614242 7.428423 7.256786 8.589482 7.407959 6.134410 7.619901 9.775573 6.549947 3.854026 2.519032 6.880636 1.501344 8.790852 6.721386 6.024802 5.086253 8.669717 0.000000 5.950718 6.745481 7.551007 9.279873 8.215352 8.419661 7.920498 8.287120 9.659063 8.606590 7.173060 8.592729 10.819291 7.823918 4.880187 3.589600 8.177423 2.517146 9.495182 7.401698 7.340624 6.418275 9.206331 1.332817 0.000000 2.744286 4.743601 2.890765 3.741435 2.083793 2.367532 3.392306 1.090713 2.125174 3.425244 2.081720 2.554774 2.742933 4.070018 4.065674 4.995398 4.688604 6.405365 3.327075 2.476067 5.635496 5.621385 3.794970 7.477466 8.382885 0.000000 3.940964 4.385456 2.962417 4.688460 2.828533 4.751308 6.361206 2.172906 1.092396 2.776761 2.818180 3.960755 2.173820 3.090290 5.029249 6.203518 3.011628 7.436595 5.707669 5.287631 4.349781 4.969950 6.571101 8.634010 9.785626 3.040857 0.000000 3.983793 5.497550 2.574313 5.298347 3.415123 4.596749 5.710594 2.125972 1.091486 4.028031 2.693657 4.329611 2.159795 4.397489 5.013635 6.324854 4.373039 7.529081 5.381837 4.878279 5.513036 6.056292 5.968485 8.820193 9.829035 2.403024 1.750597 0.000000 4.106057 2.600044 5.132050 2.291255 2.084332 3.837410 5.884854 3.422498 3.995696 1.087437 4.143783 2.443349 4.233417 2.113210 5.287922 5.562754 3.363018 6.945017 4.882360 4.668356 4.272154 3.888894 5.985675 7.570159 8.750451 4.162671 3.808893 5.036654 0.000000 4.226008 3.319154 4.416182 3.174248 2.122289 4.272388 6.329282 2.823861 2.715141 1.090518 3.709854 2.971545 2.973602 2.112157 5.451394 6.161301 2.806621 7.510687 5.256568 5.135900 4.128007 4.306412 6.381933 8.406851 9.618692 3.734286 2.283769 3.765455 1.758014 0.000000 5.818778 6.497036 4.913963 4.974168 4.011086 4.996199 6.579843 3.488019 2.165062 4.312014 4.703082 4.479317 1.092614 5.228130 7.079646 8.198216 5.418851 9.546615 5.367942 5.842196 6.810043 7.315266 6.305858 10.698396 11.761792 3.719203 2.513052 2.486554 5.042901 3.577697 0.000000 5.102352 6.294535 4.655825 4.076451 3.301320 3.517180 4.909990 2.778064 2.174788 4.169042 4.174590 3.409171 1.094297 5.247474 6.451994 7.433040 5.759747 8.856434 3.733799 4.328949 7.043806 7.268677 4.571331 9.925090 10.877297 2.529820 3.083738 2.520574 4.802761 3.826752 1.769780 0.000000 5.107944 5.376984 4.912005 3.257315 2.718994 3.746749 5.688073 2.845759 2.186831 2.993267 4.290775 2.951670 1.093477 4.233193 6.504002 7.371536 4.825062 8.819822 4.211038 4.822277 6.197658 6.418302 5.360636 9.802296 10.881990 3.175248 2.542389 3.081329 3.505727 2.381924 1.764769 1.767744 0.000000 2.077531 3.402221 2.635588 6.519882 4.506066 5.870318 6.381260 4.068784 5.001772 4.695459 2.629236 5.571188 6.427997 3.678165 1.091049 2.171224 3.514941 2.772543 7.210642 5.322827 3.066857 2.994984 7.441040 4.157966 5.282443 4.602184 4.882624 5.078944 5.389388 5.387408 7.154609 6.791948 6.682968 0.000000 2.080399 4.642336 2.700848 6.695725 4.769413 5.448138 5.363349 4.077102 5.175593 5.457266 2.680443 5.595634 6.508766 4.837183 1.092058 2.175251 4.919630 2.822575 6.645785 4.566395 4.759649 4.582471 6.569760 4.221907 5.029702 4.178222 5.415656 5.049423 6.155079 6.170219 7.298748 6.590915 6.916265 1.779318 0.000000 2.638016 4.302355 4.585732 6.039401 4.808999 4.966680 4.736272 4.826539 6.277126 5.490083 3.912511 5.184419 7.333923 5.038692 2.143771 1.094306 5.639740 2.169915 6.126934 3.986612 5.355618 4.533811 5.986212 2.782261 3.561431 4.848710 6.564640 6.512879 5.769377 6.476470 8.313599 7.332974 7.421998 3.066333 2.490696 0.000000 2.584737 2.873156 4.523072 5.758597 4.472239 5.344222 5.794042 4.757286 6.079634 4.665754 3.833451 5.074178 7.198131 3.889242 2.137148 1.093925 4.439759 2.167342 6.653712 4.759136 3.924807 2.910016 6.855232 2.742641 3.962095 5.154129 6.083749 6.489332 4.871505 5.672589 8.127477 7.446907 7.135348 2.511239 3.063004 1.765126 0.000000 4.141199 3.276743 3.497548 5.716062 3.869653 6.200686 7.809903 3.715124 3.440232 3.016638 3.500658 5.167161 4.549536 2.172652 4.737944 5.737743 1.078568 6.683563 7.401741 6.564897 2.260966 3.283319 8.256929 7.804463 9.080141 4.786928 2.476069 3.925595 3.884389 2.824615 4.847688 5.479100 4.563433 4.132982 5.412458 6.450597 5.395106 0.000000 4.033284 4.639842 5.101041 8.113984 6.483746 7.497003 7.636537 6.341017 7.441568 6.599602 4.993480 7.309316 8.800392 5.494261 2.715046 2.152612 5.449471 1.097759 8.802422 6.734399 4.483927 3.924029 8.848412 2.129004 3.206351 6.749378 7.326897 7.563590 7.009324 7.451999 9.594683 9.100146 8.943994 2.516791 3.131739 3.062681 2.504324 6.253268 0.000000 4.107403 5.659012 5.207401 8.340899 6.754819 7.262183 6.894477 6.435596 7.649488 7.237511 5.100240 7.415857 8.955539 6.390397 2.763718 2.172158 6.498695 1.094941 8.439623 6.240950 5.805605 5.261953 8.220029 2.140116 2.645629 6.561517 7.775665 7.633048 7.686194 8.115446 9.798431 9.050613 9.214254 3.112970 2.626657 2.516107 3.073778 7.222123 1.764334 0.000000 5.904500 6.799136 6.778712 2.778635 3.954327 2.157614 3.321841 4.488461 5.069471 5.028296 5.779001 2.765729 4.321603 6.342753 7.271560 7.574664 7.442337 9.084525 1.076555 3.245098 8.469008 8.084399 2.238385 9.684690 10.438640 3.934518 5.877245 5.690101 4.943193 5.249198 5.185050 3.672714 3.966361 7.969383 7.545865 7.066508 7.433503 7.652433 9.646394 9.395208 0.000000 2.397387 4.534078 4.054576 3.892247 2.938053 2.152376 2.136379 2.959015 4.447072 4.227627 3.013804 2.854668 5.060758 4.604516 3.382567 3.554837 5.517312 4.987618 3.249959 1.077714 5.982461 5.423654 3.206095 5.715491 6.446537 2.509325 5.111601 4.789875 4.544672 5.040692 6.115672 4.786731 5.148900 4.326518 3.574648 2.959301 3.761835 6.057698 5.659942 5.190484 4.224270 0.000000 4.576532 3.278957 4.473804 7.333575 5.530668 7.674942 8.922717 5.482961 5.758608 4.743913 4.589201 6.770673 7.052071 3.291186 4.355891 4.968760 2.259775 5.339125 9.029444 7.669691 1.078819 2.176995 9.680924 6.311757 7.594812 6.456570 5.000434 6.085095 5.326658 5.051246 7.489151 7.844417 7.057053 3.389094 5.138995 5.975477 4.572645 2.748233 4.560905 5.993480 9.480771 6.856355 0.000000 4.034546 2.082559 5.231154 6.409172 5.118305 6.805376 7.885454 5.578089 6.457831 4.497063 4.770704 5.998216 7.595085 3.206316 3.766296 3.494393 3.306201 3.929363 8.166222 6.668579 2.242094 1.077603 8.718840 4.391885 5.714071 6.379231 6.009050 7.005268 4.637206 5.286212 8.335678 8.184363 7.378771 3.281976 4.808332 4.395927 2.651316 4.337876 3.437809 4.919683 8.706205 5.800025 2.742390 0.000000 6.434500 8.185550 7.405307 5.016848 5.571416 3.245060 2.159995 5.665989 6.525615 6.942252 6.521926 4.586315 6.136686 7.967098 7.505104 7.665372 8.996207 8.998383 2.194991 3.176414 9.805106 9.320393 1.078211 9.512568 9.952514 4.737877 7.505680 6.792059 7.000338 7.372267 7.005653 5.248897 6.167700 8.434580 7.457604 6.866142 7.842466 9.288023 9.783451 9.044874 2.756911 4.192427 10.746203 9.775259 0.000000 5.101165 5.032309 6.864709 8.025762 7.036333 7.635435 7.691887 7.358260 8.681984 7.135524 6.349401 7.485478 9.811917 6.256862 4.228734 2.835495 6.659610 2.203140 8.832026 6.893719 5.752782 4.667774 8.840967 1.089632 2.093476 7.676242 8.648124 9.035272 7.170192 8.153488 10.742418 10.029655 9.722695 4.436274 4.819563 3.181163 2.615797 7.653632 2.545803 3.090964 9.653547 5.925947 6.089892 3.841589 9.720167 0.000000 6.828325 7.356025 8.538310 9.800505 8.930243 9.050046 8.540579 9.127689 10.531012 9.273908 8.090351 9.213050 11.637422 8.521119 5.845911 4.469015 8.943259 3.504788 10.077295 8.066194 8.074332 7.057834 9.781817 2.114519 1.085372 9.222712 10.649768 10.761861 9.310387 10.314294 12.604941 11.690155 11.630705 6.243338 6.062336 4.375616 4.670273 9.891591 4.115997 3.728137 10.997480 7.165121 8.344247 6.263184 10.493802 2.434285 0.000000 6.140770 7.360771 7.556245 9.736493 8.557424 8.647226 7.927824 8.459375 9.808002 9.076741 7.286873 8.951180 10.994534 8.324957 4.996203 3.904443 8.618178 2.781160 9.676591 7.522020 7.837942 7.036578 9.268039 2.114231 1.087034 8.461652 10.002322 9.864011 9.314975 10.057597 11.917325 10.987701 11.156997 5.453312 4.906432 3.782881 4.520173 9.448774 3.518916 2.454167 10.668432 6.575386 8.050279 6.429694 9.958792 3.073006 1.851592 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2707501 0.1681312 0.1287142 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= 1.63D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 6.16D-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= 1307 1307 1307 1307 1307 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29126430512 -1165.36347652637 -0.072212221254 -1165.36351856011 -0.000042033731 -1165.36379268285 -0.000274122744 -1165.36382939292 -0.000036710069 -1165.36383453780 -0.000005144882 -1165.36383486190 -0.000000324096 -1165.36383489400 -0.000000032109 -1165.36383489634 -0.000000002332 -1165.36383489663 -0.000000000291 -1165.36383489673 -0.000000000098 -1165.36383490 11 1.160059137037e+03 -7.367277389325e+03 2.716072323944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243140112 LenY= 4241364556 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. PT51719.500S Tue Jan 11 05:15:55 2022 GINC-BELVIS5 PAULAPLA 11-Jan-2022 0 Single Point pefurazoate CONF587 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3638349 RMSD=3.462e-09 Dipole=-1.9376904,-0.4856142,0.7199724 Quadrupole=-3.082463,12.9567001,-9.8742372,-0.140759,1.3616491,9.7463692 PG=C01[X(C18H23N3O4)] 0 0.141783628 -0.9133059259 0.7595904978 0 -1.9607431963 -0.8345379027 -1.4467378869 0 -0.8539035219 -0.4471907007 2.7199723988 0 0.3446870252 2.9075788776 -1.9504869177 0 -0.3609161049 1.5956383865 -0.2089081519 0 1.9149550587 2.2247833862 -0.4389272766 0 3.8837769417 1.4453632032 0.2308462636 0 -0.2547932311 1.3822629647 1.2503315277 0 -1.1945052415 2.2969203798 2.0517793897 0 -1.7164788229 1.510421538 -0.8144290308 0 -0.3890615804 -0.0889610275 1.6540295125 0 0.5691111693 2.27959362 -0.9208796171 0 -0.9476447751 3.7758550157 1.7547578073 0 -2.3649476146 0.1897207931 -0.6166988372 0 0.1162875594 -2.3425806055 1.058244819 0 0.690712874 -3.057844465 -0.1466589628 0 -3.3161918305 -0.2671010356 0.2407293977 0 0.6377593702 -4.5828291261 0.0393258833 0 2.8027088166 3.291776668 -0.5003448214 0 2.6308254626 1.133982552 0.0016278596 0 -3.5150461457 -1.6565648746 -0.0612017546 0 -2.6712620848 -1.9495971716 -1.0833792357 0 3.9963877066 2.7972602739 -0.07007094 0 1.1417070264 -5.3146503653 -1.1708430755 0 2.1737950023 -6.1578762074 -1.1837213627 0 0.7626947224 1.6417071684 1.5453923739 0 -2.2366062718 2.0287855777 1.8634744322 0 -1.0066284038 2.0932005364 3.1074985433 0 -1.6039470846 1.7044622147 -1.8784799088 0 -2.3567617773 2.2909237029 -0.4020163696 0 -1.5870657305 4.4001036476 2.3834542763 0 0.0934319937 4.0466779479 1.9555056246 0 -1.1628203476 4.0249968119 0.7120116701 0 -0.9185375943 -2.63201648 1.2473267274 0 0.7077260484 -2.5155457209 1.9598399177 0 1.7250107536 -2.7363986053 -0.3028842567 0 0.1193179482 -2.773320261 -1.0350429633 0 -3.8051403391 0.3159334193 1.0051308276 0 -0.4044904822 -4.8734519726 0.2246048714 0 1.2160855538 -4.8743913475 0.9221775559 0 2.4870640433 4.269759422 -0.8211085311 0 2.1829121368 0.1589868829 0.1027431169 0 -4.1930551606 -2.3418101495 0.4231471322 0 -2.4605779347 -2.8467867961 -1.641852092 0 4.9287353628 3.3265569233 0.0444361813 0 0.6078763226 -5.1124920747 -2.098988655 0 2.4921605463 -6.6536608379 -2.0952444802 0 2.734375887 -6.3820589259 -0.2797669366