Gaussian 16 GINC-DEPAZ10 PAULAPLA Optimization pefurazoate CONF589 water EM64L-G16RevC.01 14-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-3058082/Gau-1383.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3058082/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/water/CONF589/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 CONF589 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 1.3169 1.4362 1.3533 1.354 1.2054 1.2133 1.4607 1.4631 1.3472 1.4175 1.3763 1.3643 1.2991 1.373 1.5253 1.5255 1.0907 1.5206 1.0917 1.0911 1.4843 1.0892 1.0894 1.092 1.0911 1.0894 1.3539 1.5113 1.0923 1.0923 1.5282 1.0927 1.0933 1.4293 1.0781 1.4945 1.0956 1.093 1.3567 1.0766 1.0783 1.3515 1.0777 1.078 1.0778 1.3275 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 48 118.3799 107.4374 116.3567 125.0466 117.416 124.2841 128.1021 106.9535 105.6952 112.3841 109.6166 109.06 112.776 106.8506 105.8495 111.9647 111.4951 107.3563 110.094 109.4994 106.2148 112.1338 109.4151 109.5252 111.261 108.4008 105.8986 124.5213 111.2966 124.1695 124.9542 118.7405 116.3043 111.6934 112.3469 110.2666 108.0138 107.3138 106.9613 117.5778 109.9635 132.4578 107.8941 109.2274 109.5786 110.7149 111.1232 108.2831 110.5298 110.1505 109.5317 109.8266 109.4082 107.3329 106.3219 126.1914 127.4836 111.8889 108.5641 110.3018 109.0197 110.0852 106.8288 105.2075 122.5797 132.1912 111.5035 122.5884 125.8702 106.0042 127.5098 126.4833 110.27 116.6656 133.0639 110.6204 121.7984 127.581 125.0956 115.8465 119.0567 121.5344 121.8366 116.6282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4.2803 -176.9619 176.3608 55.9452 -62.5235 179.8469 -0.4569 0.5833 -179.645 -67.3778 58.8686 174.3296 99.8351 -133.9185 -18.4574 -92.7728 143.2802 27.6121 99.0055 -24.9416 -140.6097 -158.5697 21.8039 8.5208 -171.1056 42.7022 -137.647 -126.7418 52.909 -172.6701 8.8324 -1.3381 -179.8357 171.7425 -6.1402 0.8475 -177.0352 0.0182 177.8166 -0.909 178.9445 -57.6314 66.2151 -177.8397 177.8475 -58.3059 57.6393 61.9561 -174.1974 -58.2522 58.8431 -122.3939 -175.1337 3.6293 -58.6451 120.1178 -54.314 67.2452 -173.5442 -178.9425 -57.3833 61.8274 64.636 -173.8048 -54.5941 -58.8361 121.5509 64.0743 -115.5387 -179.8714 0.5157 0.1666 179.5607 179.8016 -0.8043 -173.6762 64.7764 -53.0565 -54.1989 -175.7463 66.4208 66.1757 -55.3717 -173.2046 177.0914 56.7321 -60.0036 -61.17 178.4706 61.7349 56.3981 -63.9613 179.303 0.1858 179.6061 -179.198 0.2222 119.6808 -59.9195 -120.2259 60.1738 -3.347 177.0528 1.4033 -178.4395 179.6945 -0.1484 -0.4741 179.8052 -179.9021 0.3772 -179.984 0.3651 -0.3956 179.9535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2344.1337282749 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= 1.05D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 65 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00292 0.00324 0.00373 0.00488 0.00634 0.00680 0.00710 0.00837 0.01126 0.01364 0.01743 0.01766 0.02056 0.02214 0.02302 0.02410 0.02500 0.02544 0.02632 0.02941 0.03040 0.03066 0.03256 0.03587 0.03740 0.03869 0.04230 0.04322 0.04585 0.04867 0.04993 0.05044 0.05207 0.05393 0.05506 0.05523 0.05681 0.05774 0.05959 0.06145 0.06338 0.06811 0.07163 0.07777 0.08119 0.08650 0.09338 0.10300 0.10482 0.11273 0.12048 0.12216 0.12789 0.13637 0.14151 0.15193 0.15670 0.15762 0.15932 0.15994 0.15999 0.16000 0.16001 0.16024 0.16025 0.16128 0.16447 0.20593 0.21514 0.21748 0.21986 0.22051 0.22132 0.22389 0.22481 0.23150 0.23636 0.24098 0.24252 0.25312 0.25506 0.26305 0.27987 0.29071 0.29626 0.30382 0.30809 0.30859 0.31702 0.32812 0.32996 0.33254 0.34178 0.34456 0.34487 0.34508 0.34573 0.34595 0.34708 0.34767 0.34830 0.34909 0.35009 0.35172 0.35302 0.35371 0.35490 0.35539 0.35727 0.36069 0.36246 0.36267 0.36289 0.36353 0.36422 0.36541 0.37919 0.38679 0.39163 0.42488 0.43589 0.44115 0.45172 0.47155 0.48960 0.51024 0.53298 0.54002 0.56581 0.57934 0.60536 0.61275 0.66868 0.73724 0.77501 0.98608 0.99620 -2.57168187e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.50802 2.75967 2.60583 2.59121 2.29941 2.31815 2.79411 2.81023 2.56308 2.70343 2.62554 2.60234 2.47791 2.62588 2.90423 2.89414 2.06114 2.88851 2.06432 2.06262 2.80537 2.05497 2.06078 2.06793 2.06638 2.06474 2.56942 2.86178 2.06178 2.06370 2.90490 2.06794 2.06722 2.71315 2.03820 2.83713 2.07446 2.06914 2.57347 2.03439 2.03659 2.56522 2.03867 2.03638 2.03752 2.51867 2.05910 2.05106 2.05420 2.05224 1.86779 2.04764 2.14316 2.02663 2.16136 2.24866 1.86532 1.84483 1.96587 1.97412 1.87509 1.96130 1.86271 1.81211 1.95601 1.92547 1.86302 1.93700 1.91849 1.85993 1.97678 1.86911 1.91788 1.91165 1.90695 1.87876 2.16555 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0.00020 0.00018 0.00007 0.00008 0.00011 -0.00002 -0.00001 0.00002 -0.00008 -0.00009 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00004 -0.00006 -0.00002 -0.00003 0.00006 0.00006 0.00004 0.00004 -0.00004 -0.00004 0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00006 -0.00003 -0.00003 -0.00003 0.00000 -0.00000 -0.00045 -0.00043 -0.00040 -0.00038 -0.00043 -0.00041 0.00003 0.00004 0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00022 -0.00041 -0.00025 -0.00044 -0.00024 -0.00044 -0.00011 -0.00003 0.00008 0.00016 0.00032 0.00030 0.00030 0.00028 0.00025 0.00025 0.00031 0.00029 0.00029 0.00011 0.00011 0.00012 0.00013 0.00013 0.00014 0.00013 0.00013 0.00015 0.00001 0.00005 -0.00007 -0.00003 0.00041 0.00035 0.00041 0.00035 0.00039 0.00033 -0.00001 0.00001 0.00001 0.00003 0.00010 0.00000 0.00006 -0.00004 -0.00007 -0.00006 -0.00001 -0.00000 2.50797 2.75969 2.60580 2.59120 2.29944 2.31816 2.79410 2.81024 2.56307 2.70343 2.62553 2.60234 2.47791 2.62588 2.90426 2.89413 2.06114 2.88851 2.06433 2.06261 2.80537 2.05496 2.06079 2.06792 2.06637 2.06474 2.56943 2.86177 2.06178 2.06369 2.90489 2.06794 2.06722 2.71314 2.03820 2.83713 2.07446 2.06914 2.57347 2.03440 2.03659 2.56523 2.03867 2.03638 2.03752 2.51866 2.05910 2.05106 2.05420 2.05226 1.86777 2.04767 2.14318 2.02662 2.16136 2.24866 1.86533 1.84482 1.96591 1.97412 1.87508 1.96130 1.86269 1.81209 1.95602 1.92550 1.86300 1.93699 1.91848 1.85993 1.97679 1.86907 1.91788 1.91165 1.90697 1.87875 2.16558 1.96489 2.14983 2.18130 2.06519 2.03633 1.93633 1.95410 1.92461 1.88153 1.88579 1.87902 2.04046 1.91252 2.33021 1.86808 1.88769 1.89062 1.95235 1.95696 1.90560 1.93825 1.91066 1.90199 1.91904 1.91588 1.87691 1.86442 2.19255 2.22610 1.95461 1.89205 1.92147 1.90257 1.92073 1.87014 1.84131 2.12173 2.31995 1.94395 2.13005 2.20878 1.85581 2.22351 2.20385 1.92420 2.02462 2.33437 1.92909 2.12313 2.23096 2.18474 2.01720 2.08119 2.12263 2.11973 2.04082 0.04280 3.10483 3.07668 0.97031 -1.09305 3.13183 -0.00934 0.00871 -3.13435 -0.93396 1.31372 -2.98025 1.81086 -2.22464 -0.23542 -1.04474 3.12915 1.09334 2.46703 0.35774 -1.67808 -2.64292 0.52837 0.10632 -3.00557 0.66031 -2.50893 -2.32897 0.78498 -3.03824 0.12205 -0.02046 3.13983 3.02188 -0.09116 0.01237 -3.10067 0.00103 3.11250 -0.01463 3.12491 -0.99677 1.17108 -3.09801 3.03209 -1.08324 0.93085 1.05684 -3.05849 -1.04440 0.60708 -2.61324 2.85713 -0.36319 -1.41984 1.64302 -0.99261 1.11027 -3.08124 3.12913 -1.05117 1.04051 1.07608 -3.10422 -1.01255 -1.37650 1.76454 0.70854 -2.43360 2.76256 -0.37959 0.00643 3.13325 -3.13464 -0.00782 -3.08849 1.07242 -0.97591 -1.02377 3.13714 1.08881 1.12379 -0.99848 -3.04681 3.09389 0.99417 -1.04638 -1.07193 3.11153 1.07099 0.98949 -1.11023 3.13241 -0.00104 3.13623 -3.12749 0.00978 2.10200 -1.02831 -2.08760 1.06527 -0.04134 3.11153 0.02188 -3.11750 -3.14147 0.00233 -0.00478 3.13865 3.14107 0.00131 -3.13694 0.00691 -0.00700 3.13685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001342 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.265811e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3272 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 1.0943 1.0935 1.0926 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 48 117.5848 107.0162 117.3213 122.7938 116.1176 123.837 128.8386 106.8752 105.701 112.6359 113.1085 107.4347 112.3745 106.7255 103.8262 112.0711 110.3215 106.7434 110.9816 109.9215 106.5662 113.261 107.0918 109.8866 109.5293 109.2603 107.6453 124.0769 112.5778 123.1795 124.9789 118.3269 116.6732 110.9429 111.9619 110.2723 107.8031 108.0478 107.6602 116.9097 109.5783 133.512 107.0346 108.1583 108.3237 111.8617 112.1237 109.1822 111.0537 109.4719 108.9769 109.9521 109.7725 107.539 106.8242 125.6239 127.5457 111.9903 108.4068 110.0915 109.0092 110.0499 107.1518 105.4999 121.5656 132.9233 111.3802 122.0421 126.5547 106.3305 127.3979 126.2711 110.248 116.0019 133.75 110.5282 121.6462 127.8254 125.1762 115.5771 119.2436 121.618 121.4514 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 2.458 177.8989 176.264 55.5766 -62.645 179.4396 -0.5447 0.5085 -179.5803 -53.5166 75.2644 -170.7603 103.7452 -127.4739 -13.4986 -59.8633 179.2826 62.6373 141.3518 20.4977 -96.1476 -151.4235 30.2787 6.0906 -172.2072 37.8322 -143.7522 -133.4392 44.9763 -174.0759 6.9965 -1.1713 179.901 173.1375 -5.2266 0.7066 -177.6575 0.0614 178.3352 -0.8399 179.0436 -57.1094 67.098 -177.5029 173.7293 -62.0633 53.3358 60.5538 -175.2388 -59.8397 34.809 -149.7028 163.7244 -20.7874 -81.3264 94.1618 -56.8744 63.6113 -176.5436 179.2868 -60.2275 59.6175 61.6546 -177.8597 -58.0147 -78.8554 101.1242 40.6104 -139.41 158.2968 -21.7236 0.3743 179.5237 -179.6064 -0.457 -176.9763 61.4278 -55.9328 -58.6735 179.7305 62.3699 64.3706 -57.2253 -174.5859 177.2606 56.9554 -59.9599 -61.4248 178.27 61.3547 56.6862 -63.6189 179.4658 -0.0599 179.6902 -179.1879 0.5622 120.4122 -58.9382 -119.634 61.0155 -2.3909 178.2586 1.254 -178.6204 -179.9938 0.1318 -0.2793 179.8312 179.967 0.0775 -179.7292 0.3996 -0.4007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0583919948 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 3.402761 0.000000 2.233076 4.616905 0.000000 4.710451 3.421930 5.670811 0.000000 2.805871 2.946157 3.407364 2.271501 0.000000 3.873842 4.303520 5.110509 2.266097 2.348745 0.000000 4.539316 5.786334 6.089775 4.347798 4.246555 2.201932 0.000000 2.349641 3.994765 2.417800 3.596330 1.460736 2.853485 4.235982 0.000000 3.694968 5.147790 2.823806 4.328937 2.481400 3.844356 5.290570 1.525325 0.000000 3.393753 2.427857 3.578221 2.738192 1.463143 3.685118 5.641392 2.484401 3.086740 0.000000 1.316940 3.851403 1.205415 4.664762 2.440725 3.966798 4.967105 1.525503 2.540746 2.951781 0.000000 3.689057 3.313295 4.673947 1.213261 1.347172 1.417495 3.570168 2.491722 3.415027 2.402257 3.608749 0.000000 4.871018 5.847591 4.331660 4.053516 2.966117 3.668472 5.223351 2.524637 1.520568 3.688547 3.890831 3.357933 0.000000 3.113893 1.353349 3.666571 3.576021 2.445464 4.433469 6.110387 3.303209 4.205779 1.484265 3.112608 3.289202 5.052905 0.000000 1.436247 3.919565 2.697632 5.956172 4.130716 5.227563 5.649330 3.704753 4.904347 4.418541 2.365419 5.026210 6.200871 3.726819 0.000000 2.383406 4.017476 4.169507 6.237987 4.839762 5.472192 5.562486 4.701451 6.077543 5.197130 3.622204 5.425108 7.219185 4.319209 1.511280 0.000000 3.449388 2.217155 3.610580 4.928535 3.598729 5.656462 7.170913 4.100354 4.874646 2.597917 3.445940 4.590343 5.946936 1.353902 3.570526 4.267126 0.000000 3.741263 5.011561 5.123099 7.627919 6.235849 6.991001 7.015723 6.083586 7.373381 6.394303 4.845933 6.881091 8.607162 5.319294 2.497830 1.528178 4.930036 0.000000 5.186535 5.551792 6.296707 2.890286 3.544578 1.376285 2.244506 3.953869 4.625626 4.820897 5.202384 2.470080 4.023420 5.706850 6.540385 6.737996 6.968698 8.256693 0.000000 3.418207 4.548687 5.022263 3.425187 3.034129 1.364310 1.299139 3.151439 4.381281 4.395369 3.849162 2.501464 4.522857 4.815197 4.621891 4.661571 5.876863 6.170342 2.202396 0.000000 3.912067 2.219897 4.600915 5.541805 4.519226 6.236500 7.518782 5.108524 6.100966 3.699867 4.334823 5.290294 7.153216 2.227945 3.672722 3.886631 1.429332 4.257944 7.565148 6.269208 0.000000 3.854041 1.354003 5.081189 4.751578 4.167001 5.491365 6.714894 5.005074 6.181077 3.575283 4.495307 4.621111 7.044879 2.182455 3.869406 3.724221 2.221453 4.337581 6.765379 5.515361 1.351535 0.000000 5.472081 6.305556 6.775923 4.088121 4.472787 2.171288 1.372974 4.618852 5.401934 5.847218 5.670030 3.540007 4.943128 6.567459 6.717597 6.750840 7.753914 8.238691 1.356730 2.130226 8.227509 7.392172 0.000000 4.882492 5.633935 6.515554 8.230660 7.167544 7.611778 7.417132 7.185436 8.570855 7.366378 6.098036 7.598550 9.696948 6.233881 3.832333 2.504381 5.952897 1.494544 8.796835 6.708710 5.038524 4.843882 8.666429 0.000000 5.926330 6.932428 7.515661 9.383889 8.322448 8.583559 8.107017 8.237916 9.613237 8.617324 7.138235 8.712620 10.738908 7.531843 4.850478 3.565220 7.249278 2.505495 9.696024 7.558635 6.349917 6.163788 9.413058 1.327546 0.000000 2.562129 4.590429 3.065590 3.813903 2.089021 2.386762 3.330627 1.090724 2.116799 3.399295 2.103735 2.613995 2.739244 4.147438 3.942459 4.754563 4.997075 6.207796 3.356969 2.419507 5.849922 5.593154 3.778654 7.212196 8.158031 0.000000 4.037399 5.085821 2.765150 4.652798 2.812104 4.626882 6.241288 2.176883 1.091719 2.864291 2.799783 3.909087 2.155139 3.946722 5.085411 6.352203 4.432530 7.531852 5.478352 5.232298 5.777119 6.042278 6.359130 8.789646 9.892058 3.042348 0.000000 3.919148 5.959598 2.744534 5.313015 3.393211 4.490755 5.564235 2.123660 1.091055 4.060390 2.730408 4.310248 2.147110 5.018437 4.993443 6.248672 5.524868 7.481199 5.203982 4.789780 6.717776 6.887793 5.772969 8.739814 9.688836 2.392897 1.745699 0.000000 4.406125 2.771910 4.637458 2.333206 2.094430 3.907951 6.023401 3.323136 3.726692 1.089200 4.009548 2.497612 3.943415 2.135850 5.441909 6.094928 3.271724 7.285436 4.850595 4.848001 4.254159 3.980249 6.019853 8.150813 9.419897 4.136062 3.476720 4.783574 0.000000 3.703671 3.318555 3.188747 3.633529 2.095928 4.407650 6.319234 2.552450 2.660862 1.089360 2.910686 3.220632 3.432927 2.100128 4.644334 5.668667 2.742318 6.783931 5.481165 5.103106 4.079743 4.280746 6.506645 7.900773 9.136010 3.609350 2.093411 3.577019 1.738715 0.000000 4.979290 6.193186 4.780701 4.111184 3.252687 3.211096 4.457165 2.753151 2.175366 4.294819 4.178782 3.334306 1.092025 5.585860 6.358746 7.244500 6.565416 8.693383 3.315972 3.978663 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9.084771 1.076555 3.245096 8.469131 8.084523 2.238389 9.685015 10.438382 3.934431 5.876965 5.689760 4.943347 5.249106 3.672306 3.965847 5.184559 7.969274 7.546115 7.066720 7.433951 7.652483 9.646670 9.395289 0.000000 2.397303 4.534000 4.054986 3.892134 2.938022 2.152362 2.136396 2.959087 4.447116 4.227608 3.014035 2.854597 5.060727 4.604543 3.382754 3.555041 5.517625 4.987781 3.249956 1.077716 5.982738 5.423701 3.206109 5.715621 6.446126 2.509343 5.111633 4.789989 4.544659 5.040646 4.786749 5.148717 6.115679 4.326597 3.575060 2.959422 3.762131 6.058091 5.660139 5.190550 4.224262 0.000000 4.577142 3.278947 4.473545 7.333637 5.530803 7.675171 8.923055 5.483129 5.758758 4.743926 4.589354 6.770810 7.052169 3.291194 4.356247 4.969017 2.259788 5.339553 9.029647 7.670024 1.078819 2.176990 9.681194 6.312022 7.595254 6.456727 5.000526 6.085307 5.326604 5.051204 7.844568 7.057142 7.489188 3.389376 5.139317 5.975690 4.572749 2.748244 4.561411 5.994070 9.480906 6.856716 0.000000 4.034664 2.082552 5.230539 6.409212 5.118253 6.805421 7.885446 5.577953 6.457728 4.497060 4.770440 5.998229 7.594995 3.206330 3.766077 3.494137 3.306213 3.929308 8.166307 6.668558 2.242099 1.077605 8.718898 4.391754 5.713976 6.379037 6.008949 7.005164 4.637240 5.286224 8.184312 7.378703 8.335554 3.281673 4.808057 4.395615 2.650992 4.337886 3.437932 4.919668 8.706328 5.799943 2.742392 0.000000 6.434349 8.185615 7.405616 5.016927 5.571413 3.245074 2.159996 5.665944 6.525435 6.942280 6.522011 4.586350 6.136424 7.967146 7.505219 7.665653 8.996410 8.998602 2.195002 3.176418 9.805321 9.320513 1.078212 9.512887 9.952185 4.737830 7.505516 6.791856 7.000466 7.372208 5.248650 6.167342 7.005392 8.434569 7.457899 6.866411 7.842916 9.288244 9.783669 9.044910 2.756926 4.192442 10.746468 9.775325 0.000000 5.101478 5.032440 6.864642 8.026345 7.036719 7.636168 7.692648 7.358549 8.682213 7.135829 6.349567 7.486047 9.812202 6.257057 4.228851 2.835691 6.659791 2.203149 8.832872 6.894392 5.752825 4.667756 8.841836 1.089630 2.093479 7.676525 8.648266 9.035497 7.170579 8.153749 10.030048 9.722949 10.742657 4.436312 4.819571 3.181516 2.615962 7.653826 2.545657 3.090965 9.654429 5.926521 6.089867 3.841375 9.721079 0.000000 6.828028 7.355799 8.538143 9.800120 8.929903 9.049746 8.540208 9.127375 10.530745 9.273640 8.090123 9.212696 11.637074 8.520967 5.845775 4.468797 8.943375 3.504790 10.077034 8.065809 8.074525 7.057805 9.781529 2.114527 1.085373 9.222273 10.649540 10.761659 9.310113 10.314032 11.689812 11.630257 12.604633 6.243444 6.062110 4.375253 4.669997 9.891762 4.116182 3.728138 10.997268 7.164717 8.344609 6.263071 10.493526 2.434294 0.000000 6.140202 7.360456 7.556066 9.735758 8.556820 8.646469 7.926897 8.458813 9.807542 9.076298 7.286484 8.950471 10.993943 8.324721 4.995954 3.904056 8.618366 2.781143 9.675794 7.521169 7.838294 7.036600 9.267162 2.114230 1.087034 8.460880 10.001974 9.863630 9.314510 10.057165 10.987038 11.156300 11.916820 5.453491 4.906050 3.782188 4.519780 9.449041 3.519212 2.454162 10.667677 6.574577 8.050915 6.429639 9.957880 3.073006 1.851594 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2707465 0.1681334 0.1287118 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 2331.2549998699 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 -0.0576833497 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 2348.7798179472 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 -0.0612325359 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 2310.1064532310 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 -0.0571895079 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 2298.5945032424 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 -0.0550213749 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 2326.3036870218 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 -0.0572362132 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 2330.6850805552 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 -0.0579737339 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 2331.9253727231 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 -0.0580671354 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 2331.2877528694 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 -0.0580492179 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 2332.4908393529 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 -0.0582193698 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 2332.3604972441 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 -0.0581762448 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 2332.2338485444 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 -0.0581503412 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 2331.8667298198 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 -0.0581375761 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 2332.1047202946 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 -0.0581565146 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 2331.9560539979 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 -0.0581487970 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 2331.9093857297 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 -0.0581422163 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 2331.9510725906 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 -0.0581578502 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 2331.8863689070 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 -0.0581653043 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 2331.6159314569 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 -0.0581550681 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 2331.6441171968 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 -0.0581395793 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 2331.0674338570 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 -0.0581866457 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 2330.9639420741 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 -0.0580556461 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 2331.3148368305 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 -0.0581064341 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 2331.4308854911 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 -0.0581320719 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 2331.1837306170 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 -0.0581253057 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 2329.8017962117 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 -0.0580527727 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 2330.8184908628 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 -0.0582001181 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 2330.5754272323 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 -0.0581181702 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 2330.5696925182 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 -0.0580914770 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 2331.2438627781 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 -0.0580999886 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 2330.1249546997 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 -0.0580226503 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 2330.6804942500 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 -0.0580808827 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 2331.0369289018 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 -0.0581076807 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 2329.7512926427 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 -0.0580588359 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 2330.3212610812 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 -0.0580810200 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 2330.8479252633 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 -0.0581259171 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 2330.7459095158 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 -0.0581213245 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 2330.6793030750 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 -0.0581171973 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 2330.6073824585 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 -0.0581182431 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 2330.5209785929 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 -0.0581192966 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 2330.6664029591 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 -0.0580338258 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 2327.6497621730 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 -0.0580692162 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 2327.0855669150 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 -0.0580415768 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 2340.5645556876 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 -0.0595205446 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 2326.9641510152 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 -0.0582957864 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 2327.1117307079 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 -0.0581185994 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 2323.9998513200 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 -0.0579896895 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 2319.3841212971 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 -0.0577905260 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 2323.1386568033 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 -0.0580665009 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 2319.8866584447 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 -0.0579431728 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 2326.5975332158 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 -0.0585340839 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 2324.0450497361 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 -0.0581985506 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 2323.6353425915 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 -0.0584234567 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 2327.8353066545 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 -0.0585715037 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 2325.6283576597 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 -0.0583590969 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 2326.7301019933 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 -0.0585633378 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 2325.9035740298 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 -0.0584689792 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 2325.7524992483 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 -0.0584699055 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 2325.5178425635 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 -0.0584356717 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 2325.5631694404 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 -0.0584438984 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 2325.5462858695 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 -0.0584392425 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 2325.5214668938 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 -0.0584348667 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 2325.8071042573 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 -0.0584847319 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 2325.8063905587 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 -0.0584838386 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 2325.8197568979 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 -0.0584869486 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 -1164.60102582113 -1164.82376541454 -0.222739593402 -1165.19649569745 -0.372730282913 -1165.26688626411 -0.070390566663 -1165.27944581248 -0.012559548366 -1165.28010720548 -0.000661393002 -1165.28017528889 -0.000068083412 -1165.28018169832 -0.000006409423 -1165.28018208402 -0.000000385700 -1165.28018217526 -0.000000091239 -1165.28018217788 -0.000000002627 -1165.28018217853 -0.000000000648 -1165.28018217850 0.000000000036 -1165.28018217867 -0.000000000176 -1165.28018217862 0.000000000050 -1165.28018218 15 1.161089302740e+03 -7.404310613915e+03 2.733850125054e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5662310400 LenX= 5661262880 LenY= 5660753798 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. 6.93042593e-01 -1.53244451e+00 1.01760961e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 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 0.007556657 0.001354993 -0.008472630 0.012455792 0.008632277 -0.010439166 -0.009522762 -0.004921551 0.012912664 -0.007461411 0.008366040 -0.017480647 0.000641568 0.001234436 -0.001791753 -0.001711084 -0.000027821 -0.000184104 0.014598393 -0.006267565 0.002238482 0.004707445 0.000575840 0.005933217 -0.002282468 0.001959978 0.003825117 -0.009838037 0.002211306 -0.000582713 0.004066458 0.007911203 -0.002531730 0.001077620 -0.004308804 0.010478805 0.000531630 0.004901371 0.000158656 -0.006704441 0.008435898 0.010318856 -0.002222436 -0.011267128 0.001993963 0.001035739 0.001673653 -0.001777121 -0.005310498 -0.001940294 0.005362127 -0.001225479 -0.002081195 0.001011965 0.000228779 0.010469559 -0.001652088 -0.007390817 -0.015221801 0.002281589 -0.004242998 -0.005523870 0.001529788 0.000399342 -0.013956409 -0.009068900 0.009079117 0.010192397 -0.001558876 -0.001798655 0.000844318 -0.001266755 0.003048377 -0.003886892 -0.000236909 -0.001230669 -0.001250917 -0.001151337 -0.000418110 -0.001386473 -0.000674716 0.000731194 -0.001589904 0.000997087 0.001924470 -0.000203331 -0.001494254 0.000853907 -0.001233046 0.000474916 0.001797091 -0.000584793 -0.000743317 -0.000340169 -0.000848569 -0.002097767 -0.001093867 0.001271729 0.001918486 -0.000366118 0.002249499 0.000100664 0.000356207 0.001764049 0.000993720 0.001006647 0.000817030 0.000571982 -0.000952211 0.001213052 -0.000360590 0.000269033 0.000495035 0.000579715 -0.001602427 0.000227331 -0.000473352 0.000700700 -0.000396814 0.001282875 -0.001245791 -0.000570354 -0.000160478 -0.001772606 0.000444271 0.000335397 -0.000132493 -0.000782729 -0.000052942 0.000631201 0.000728002 0.000053967 0.000457100 0.000432799 -0.000019864 -0.000549572 0.000962774 -0.001438043 0.001007882 -0.000912558 -0.001641092 0.000252774 -0.000206019 0.001997105 0.017480647 0.004807866 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28487141526 -1165.28487465904 -0.000003243778 -1165.28487468465 -0.000000025617 -1165.28487470769 -0.000000023039 -1165.28487470933 -0.000000001639 -1165.28487470962 -0.000000000289 -1165.28487470964 -0.000000000018 -1165.28487470973 -0.000000000091 -1165.28487471 8 1.160405301692e+03 -7.367188181505e+03 2.715721419768e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5662310400 LenX= 5661262880 LenY= 5660753798 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) PT835653.900S Fri Jan 14 19:10:22 2022 6.14928342e-01 -2.01723398e+00 5.76438813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2848747 3.382E-9 4.603E-6 -3.2157993,13.2816021,-10.0658028,0.0551676,1.2824162,9.847456 C01 [X(C18H23N3O4)] -1.9876841 -0.478705 0.7743416 -0.000009257 0.000004799 0.000001833 0.000014024 0.000003581 0.000006490 -0.000007071 -0.000001080 0.000016662 0.000001003 0.000002176 0.000000953 -0.000005298 -0.000005192 0.000008114 0.000003339 0.000001624 0.000000506 -0.000002283 0.000001661 0.000001354 0.000000565 -0.000002079 -0.000002713 -0.000003670 -0.000000074 0.000003521 0.000001891 -0.000000809 0.000005006 0.000013615 0.000000142 -0.000023657 0.000001622 0.000003155 -0.000002394 0.000001862 0.000000125 0.000001823 -0.000011319 -0.000007329 -0.000017850 0.000005138 -0.000003388 0.000000127 0.000000637 -0.000001276 0.000000842 0.000006654 -0.000009781 0.000012027 0.000000664 0.000005176 -0.000004336 -0.000004474 0.000000090 0.000001150 -0.000002100 0.000003054 0.000003021 0.000000142 0.000005990 0.000002355 -0.000006204 0.000002845 -0.000005871 -0.000005301 -0.000002486 -0.000001020 0.000004881 0.000000014 -0.000000495 -0.000001329 0.000000961 -0.000001309 0.000002866 -0.000000157 0.000000800 -0.000005400 -0.000002252 0.000000807 -0.000000928 -0.000001859 -0.000000162 0.000001052 -0.000000665 0.000003838 -0.000001978 0.000000053 -0.000004480 -0.000002912 0.000000016 0.000001519 -0.000003114 -0.000000857 0.000004166 -0.000001047 -0.000002554 0.000001603 0.000001571 -0.000002501 -0.000000833 -0.000000373 -0.000000312 -0.000001363 0.000001636 0.000000361 -0.000001494 0.000001977 0.000001907 -0.000000861 -0.000001150 -0.000001634 -0.000001146 0.000002120 -0.000002296 -0.000001506 0.000002407 0.000001221 -0.000001064 -0.000001703 0.000002087 0.000001682 0.000002640 0.000000208 -0.000000709 0.000000507 -0.000001484 -0.000000033 -0.000000464 0.000000701 -0.000000511 -0.000002381 0.000002397 0.000000758 0.000002871 0.000002784 -0.000002461 0.000001452 0.000001430 -0.000001876 0.000002619 0.000001508 -0.000002813 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-DEPAZ10 PAULAPLA Optimization pefurazoate CONF589 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 CONF589 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/CONF589/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 1.0943 1.0935 1.0926 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 48 117.5848 107.0162 117.3213 122.7938 116.1176 123.837 128.8386 106.8752 105.701 112.6359 113.1085 107.4347 112.3745 106.7255 103.8262 112.0711 110.3215 106.7434 110.9816 109.9215 106.5662 113.261 107.0918 109.8866 109.5293 109.2603 107.6453 124.0769 112.5778 123.1795 124.9789 118.3269 116.6732 110.9429 111.9619 110.2723 107.8031 108.0478 107.6602 116.9097 109.5783 133.512 107.0346 108.1583 108.3237 111.8617 112.1237 109.1822 111.0537 109.4719 108.9769 109.9521 109.7725 107.539 106.8242 125.6239 127.5457 111.9903 108.4068 110.0915 109.0092 110.0499 107.1518 105.4999 121.5656 132.9233 111.3802 122.0421 126.5547 106.3305 127.3979 126.2711 110.248 116.0019 133.75 110.5282 121.6462 127.8254 125.1762 115.5771 119.2436 121.618 121.4514 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 2.458 177.8989 176.264 55.5766 -62.645 179.4396 -0.5447 0.5085 -179.5803 -53.5166 75.2644 -170.7603 103.7452 -127.4739 -13.4986 -59.8633 179.2826 62.6373 141.3518 20.4977 -96.1476 -151.4235 30.2787 6.0906 -172.2072 37.8322 -143.7522 -133.4392 44.9763 -174.0759 6.9965 -1.1713 179.901 173.1375 -5.2266 0.7066 -177.6575 0.0614 178.3352 -0.8399 179.0436 -57.1094 67.098 -177.5029 173.7293 -62.0633 53.3358 60.5538 -175.2388 -59.8397 34.809 -149.7028 163.7244 -20.7874 -81.3264 94.1618 -56.8744 63.6113 -176.5436 179.2868 -60.2275 59.6175 61.6546 -177.8597 -58.0147 -78.8554 101.1242 40.6104 -139.41 158.2968 -21.7236 0.3743 179.5237 -179.6064 -0.457 -176.9763 61.4278 -55.9328 -58.6735 179.7305 62.3699 64.3706 -57.2253 -174.5859 177.2606 56.9554 -59.9599 -61.4248 178.27 61.3547 56.6862 -63.6189 179.4658 -0.0599 179.6902 -179.1879 0.5622 120.4122 -58.9382 -119.634 61.0155 -2.3909 178.2586 1.254 -178.6204 -179.9938 0.1318 -0.2793 179.8312 179.967 0.0775 -179.7292 0.3996 -0.4007 179.7281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00338 0.00487 0.00527 0.00677 0.00812 0.01025 0.01185 0.01236 0.01359 0.01479 0.01614 0.01965 0.02117 0.02282 0.02435 0.02797 0.03019 0.03130 0.03244 0.03612 0.03840 0.03845 0.03881 0.04188 0.04333 0.04384 0.04465 0.04522 0.04557 0.04563 0.04789 0.05007 0.05148 0.05408 0.05497 0.05906 0.06024 0.06220 0.06260 0.06451 0.06848 0.07083 0.07817 0.08796 0.08862 0.09294 0.09570 0.09926 0.09964 0.10130 0.10286 0.10615 0.10670 0.11190 0.11299 0.12136 0.12181 0.12405 0.13066 0.13317 0.14363 0.14479 0.16193 0.16270 0.16331 0.16704 0.17103 0.18787 0.19259 0.19350 0.20373 0.20926 0.21538 0.22147 0.22416 0.22435 0.23756 0.24022 0.24259 0.24473 0.25236 0.27006 0.27846 0.28150 0.28454 0.29127 0.29722 0.30810 0.31544 0.32131 0.32256 0.32680 0.32723 0.32893 0.33081 0.33253 0.33345 0.33470 0.33479 0.33815 0.33906 0.33980 0.34183 0.34485 0.34500 0.34519 0.34809 0.35127 0.35422 0.35511 0.35737 0.36613 0.37071 0.37283 0.37441 0.37557 0.37601 0.37800 0.39780 0.40082 0.42064 0.42302 0.45826 0.46027 0.46442 0.47547 0.54162 0.57416 0.61668 0.65960 0.72343 0.76009 0.80228 Angle between quadratic step and forces= 74.42 degrees. 1 2 0.00031852 0.00000012 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 2.50802 2.75967 2.60583 2.59121 2.29941 2.31815 2.79411 2.81023 2.56308 2.70343 2.62554 2.60234 2.47791 2.62588 2.90423 2.89414 2.06114 2.88851 2.06432 2.06262 2.80537 2.05497 2.06078 2.06793 2.06638 2.06474 2.56942 2.86178 2.06178 2.06370 2.90490 2.06794 2.06722 2.71315 2.03820 2.83713 2.07446 2.06914 2.57347 2.03439 2.03659 2.56522 2.03867 2.03638 2.03752 2.51867 2.05910 2.05106 2.05420 2.05224 1.86779 2.04764 2.14316 2.02663 2.16136 2.24866 1.86532 1.84483 1.96587 1.97412 1.87509 1.96130 1.86271 1.81211 1.95601 1.92547 1.86302 1.93700 1.91849 1.85993 1.97678 1.86911 1.91788 1.91165 1.90695 1.87876 2.16555 1.96485 2.14989 2.18129 2.06519 2.03633 1.93632 1.95410 1.92462 1.88152 1.88579 1.87903 2.04046 1.91250 2.33022 1.86811 1.88772 1.89061 1.95236 1.95693 1.90559 1.93825 1.91064 1.90201 1.91903 1.91589 1.87691 1.86443 2.19255 2.22609 1.95460 1.89206 1.92146 1.90257 1.92073 1.87015 1.84132 2.12172 2.31995 1.94395 2.13004 2.20880 1.85582 2.22351 2.20385 1.92419 2.02461 2.33438 1.92908 2.12313 2.23097 2.18474 2.01720 2.08119 2.12263 2.11973 2.04082 0.04290 3.10492 3.07639 0.96999 -1.09336 3.13181 -0.00951 0.00887 -3.13427 -0.93404 1.31361 -2.98033 1.81069 -2.22484 -0.23559 -1.04481 3.12907 1.09323 2.46705 0.35775 -1.67809 -2.64284 0.52846 0.10630 -3.00558 0.66030 -2.50895 -2.32895 0.78499 -3.03820 0.12211 -0.02044 3.13987 3.02182 -0.09122 0.01233 -3.10071 0.00107 3.11254 -0.01466 3.12490 -0.99675 1.17108 -3.09801 3.03215 -1.08321 0.93089 1.05686 -3.05849 -1.04440 0.60753 -2.61281 2.85753 -0.36281 -1.41941 1.64343 -0.99264 1.11023 -3.08127 3.12914 -1.05117 1.04052 1.07608 -3.10424 -1.01255 -1.37629 1.76495 0.70879 -2.43316 2.76280 -0.37915 0.00653 3.13328 -3.13472 -0.00798 -3.08882 1.07212 -0.97621 -1.02405 3.13689 1.08856 1.12348 -0.99877 -3.04710 3.09378 0.99406 -1.04650 -1.07206 3.11140 1.07084 0.98936 -1.11036 3.13227 -0.00105 3.13618 -3.12742 0.00981 2.10159 -1.02867 -2.08801 1.06492 -0.04173 3.11120 0.02189 -3.11751 -3.14148 0.00230 -0.00487 3.13865 3.14102 0.00135 -3.13687 0.00697 -0.00699 3.13685 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 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 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-0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00003 0.00004 -0.00002 0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00001 -0.00003 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00012 -0.00012 0.00032 0.00034 0.00034 -0.00003 0.00014 -0.00011 -0.00009 0.00006 0.00007 0.00006 0.00014 0.00015 0.00014 0.00010 0.00016 0.00019 0.00002 0.00007 0.00011 -0.00003 -0.00004 0.00007 0.00006 -0.00009 -0.00008 -0.00007 -0.00006 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00004 -0.00000 0.00007 -0.00000 -0.00008 0.00001 0.00000 -0.00010 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92 92 2325.8197568979 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 -0.0584869486 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.048905 0.000000 2.247602 4.328035 0.000000 4.688894 4.424095 5.873992 0.000000 2.736078 3.161824 3.604719 2.291746 0.000000 3.798423 5.039507 4.978596 2.284043 2.372395 0.000000 4.454674 6.493895 5.676968 4.406957 4.270056 2.220894 0.000000 2.380703 3.885580 2.421944 3.596002 1.478581 2.875950 4.262788 0.000000 3.709632 4.757294 2.844748 4.331234 2.509436 3.984532 5.461634 1.536855 0.000000 3.436095 2.440965 4.131080 2.736990 1.487109 3.720047 5.697360 2.533004 3.017612 0.000000 1.327188 3.555159 1.216795 4.744504 2.511816 3.878533 4.757984 1.531513 2.549387 3.226900 0.000000 3.633412 4.046563 4.766162 1.226714 1.356325 1.430592 3.606849 2.489613 3.456418 2.413905 3.627474 0.000000 4.915855 5.703568 4.333010 4.018940 2.992206 3.925665 5.576279 2.542390 1.528535 3.510509 3.906286 3.420156 0.000000 3.065361 1.378945 3.717349 4.063014 2.481743 4.742476 6.429787 3.059473 3.595910 1.484537 3.022766 3.615108 4.526848 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6.685432 8.028330 4.645958 5.047834 3.719149 3.895095 5.737078 6.277034 2.245020 3.861651 4.434067 1.435739 5.081571 8.037148 6.750290 0.000000 3.519339 1.371208 4.474446 5.782781 4.321010 6.235014 7.498189 4.731417 5.481101 3.599402 4.020264 5.330389 6.618618 2.210965 3.537107 3.661708 2.236075 4.375503 7.601189 6.228874 1.357454 0.000000 5.414174 7.111498 6.468386 4.108955 4.522083 2.190021 1.389558 4.670965 5.629936 5.903148 5.525944 3.569070 5.359898 6.896762 6.538187 6.724531 7.934992 8.109357 1.361823 2.153235 8.732818 8.247358 0.000000 4.909009 5.456409 6.543075 8.297606 7.136946 7.614474 7.428649 7.256795 8.589491 7.408011 6.134397 7.620033 9.775575 6.550000 3.854025 2.519011 6.880855 1.501347 8.791148 6.721567 6.025001 5.086274 8.670016 0.000000 5.950397 6.745267 7.550855 9.279495 8.215016 8.419340 7.920098 8.286801 9.658801 8.606339 7.172830 8.592373 10.818951 7.823785 4.880042 3.589354 8.177593 2.517142 9.494883 7.401298 7.340880 6.418278 9.206000 1.332820 0.000000 2.744076 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6.810035 7.315174 6.305623 10.698402 11.761500 3.719288 2.513036 2.486601 5.042761 3.577506 1.769787 1.764769 0.000000 2.077528 3.401904 2.635203 6.519732 4.505884 5.870266 6.381313 4.068578 5.001584 4.695245 2.629005 5.571056 6.427800 3.677937 1.091049 2.171235 3.515032 2.772735 7.210580 5.322870 3.066972 2.994791 7.441032 4.158077 5.282579 4.601935 4.882410 5.078814 5.389201 5.387148 6.791783 6.682734 7.154425 0.000000 2.080386 4.642237 2.701084 6.695936 4.769593 5.448437 5.363707 4.077264 5.175749 5.457392 2.680616 5.595865 6.508935 4.837240 1.092063 2.175235 4.919979 2.822401 6.646071 4.566771 4.759889 4.582405 6.570072 4.221784 5.029447 4.178323 5.415766 5.049607 6.155236 6.170295 6.591112 6.916379 7.298946 1.779319 0.000000 2.637849 4.302128 4.585788 6.039397 4.808948 4.966837 4.736495 4.826504 6.277091 5.490005 3.912509 5.184443 7.333872 5.038603 2.143761 1.094306 5.639905 2.169918 6.127147 3.986773 5.355742 4.533678 5.986463 2.782256 3.561016 4.848629 6.564570 6.512900 5.769327 6.476371 7.332987 7.421847 8.313568 3.066331 2.490784 0.000000 2.584954 2.873082 4.522936 5.758850 4.472407 5.344610 5.794423 4.757404 6.079727 4.665870 3.833496 5.074452 7.198237 3.889300 2.137163 1.093924 4.439936 2.167346 6.654148 4.759488 3.924897 2.909915 6.855672 2.742573 3.961810 5.154213 6.083789 6.489446 4.871661 5.672675 7.447092 7.135404 8.127560 2.511142 3.063016 1.765126 0.000000 4.141854 3.276745 3.497449 5.716111 3.869854 6.200900 7.810243 3.715415 3.440506 3.016659 3.500944 5.167308 4.549705 2.172650 4.738310 5.738027 1.078570 6.683944 7.401896 6.565254 2.260975 3.283327 8.257165 7.804719 9.080370 4.787220 2.476286 3.925929 3.884310 2.824530 5.479320 4.563592 4.847760 4.133142 5.412906 6.450832 5.395320 0.000000 4.033418 4.640020 5.100828 8.114232 6.483908 7.497253 7.636730 6.341070 7.441629 6.599811 4.993467 7.309539 8.800462 5.494488 2.715040 2.152618 5.449880 1.097757 8.802681 6.734610 4.484358 3.924288 8.848643 2.129028 3.206554 6.749319 7.326969 7.563633 7.009589 7.452167 9.100222 8.944067 9.594753 2.516974 3.131444 3.062680 2.504358 6.253686 0.000000 4.107341 5.659030 5.207466 8.340948 6.754849 7.262260 6.894511 6.435588 7.649514 7.237590 5.100266 7.415907 8.955537 6.390519 2.763774 2.172164 6.499118 1.094940 8.439697 6.241006 5.806047 5.262111 8.220082 2.140119 2.645630 6.561379 7.775716 7.633099 7.686300 8.115495 9.050600 9.214201 9.798469 3.113299 2.626490 2.516070 3.073778 7.222610 1.764341 0.000000 5.904455 6.799249 6.778770 2.778810 3.954306 2.157615 3.321843 4.488345 5.069163 5.028313 5.778991 2.765786 4.321163 6.342788 7.271645 7.574925 7.442420 9.084771 1.076555 3.245096 8.469131 8.084523 2.238389 9.685015 10.438382 3.934431 5.876965 5.689760 4.943347 5.249106 3.672306 3.965847 5.184559 7.969274 7.546115 7.066720 7.433951 7.652483 9.646670 9.395289 0.000000 2.397303 4.534000 4.054986 3.892134 2.938022 2.152362 2.136396 2.959087 4.447116 4.227608 3.014035 2.854597 5.060727 4.604543 3.382754 3.555041 5.517625 4.987781 3.249956 1.077716 5.982738 5.423701 3.206109 5.715621 6.446126 2.509343 5.111633 4.789989 4.544659 5.040646 4.786749 5.148717 6.115679 4.326597 3.575060 2.959422 3.762131 6.058091 5.660139 5.190550 4.224262 0.000000 4.577142 3.278947 4.473545 7.333637 5.530803 7.675171 8.923055 5.483129 5.758758 4.743926 4.589354 6.770810 7.052169 3.291194 4.356247 4.969017 2.259788 5.339553 9.029647 7.670024 1.078819 2.176990 9.681194 6.312022 7.595254 6.456727 5.000526 6.085307 5.326604 5.051204 7.844568 7.057142 7.489188 3.389376 5.139317 5.975690 4.572749 2.748244 4.561411 5.994070 9.480906 6.856716 0.000000 4.034664 2.082552 5.230539 6.409212 5.118253 6.805421 7.885446 5.577953 6.457728 4.497060 4.770440 5.998229 7.594995 3.206330 3.766077 3.494137 3.306213 3.929308 8.166307 6.668558 2.242099 1.077605 8.718898 4.391754 5.713976 6.379037 6.008949 7.005164 4.637240 5.286224 8.184312 7.378703 8.335554 3.281673 4.808057 4.395615 2.650992 4.337886 3.437932 4.919668 8.706328 5.799943 2.742392 0.000000 6.434349 8.185615 7.405616 5.016927 5.571413 3.245074 2.159996 5.665944 6.525435 6.942280 6.522011 4.586350 6.136424 7.967146 7.505219 7.665653 8.996410 8.998602 2.195002 3.176418 9.805321 9.320513 1.078212 9.512887 9.952185 4.737830 7.505516 6.791856 7.000466 7.372208 5.248650 6.167342 7.005392 8.434569 7.457899 6.866411 7.842916 9.288244 9.783669 9.044910 2.756926 4.192442 10.746468 9.775325 0.000000 5.101478 5.032440 6.864642 8.026345 7.036719 7.636168 7.692648 7.358549 8.682213 7.135829 6.349567 7.486047 9.812202 6.257057 4.228851 2.835691 6.659791 2.203149 8.832872 6.894392 5.752825 4.667756 8.841836 1.089630 2.093479 7.676525 8.648266 9.035497 7.170579 8.153749 10.030048 9.722949 10.742657 4.436312 4.819571 3.181516 2.615962 7.653826 2.545657 3.090965 9.654429 5.926521 6.089867 3.841375 9.721079 0.000000 6.828028 7.355799 8.538143 9.800120 8.929903 9.049746 8.540208 9.127375 10.530745 9.273640 8.090123 9.212696 11.637074 8.520967 5.845775 4.468797 8.943375 3.504790 10.077034 8.065809 8.074525 7.057805 9.781529 2.114527 1.085373 9.222273 10.649540 10.761659 9.310113 10.314032 11.689812 11.630257 12.604633 6.243444 6.062110 4.375253 4.669997 9.891762 4.116182 3.728138 10.997268 7.164717 8.344609 6.263071 10.493526 2.434294 0.000000 6.140202 7.360456 7.556066 9.735758 8.556820 8.646469 7.926897 8.458813 9.807542 9.076298 7.286484 8.950471 10.993943 8.324721 4.995954 3.904056 8.618366 2.781143 9.675794 7.521169 7.838294 7.036600 9.267162 2.114230 1.087034 8.460880 10.001974 9.863630 9.314510 10.057165 10.987038 11.156300 11.916820 5.453491 4.906050 3.782188 4.519780 9.449041 3.519212 2.454162 10.667677 6.574577 8.050915 6.429639 9.957880 3.073006 1.851594 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2707465 0.1681334 0.1287118 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 -1165.28487470958 -1165.28487471 1 1.160405301908e+03 -7.367188180089e+03 2.715721418137e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5662310400 LenX= 5661262880 LenY= 5660753798 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= 5662310400 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= 2.18D+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 4.41D-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. 126 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= 9.97D-12 2.12D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.27D-14 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 887 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. 362.728 -3.894 359.320 14.687 -10.092 309.176 359.132 -0.982 365.626 19.971 -12.396 324.200 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT170235S Fri Jan 14 20:39:08 2022 6.14927862e-01 -2.01723324e+00 5.76436421e-01 3.62728402e+02 -3.89448619e+00 3.59319672e+02 1.46870664e+01 -1.00921223e+01 3.09176196e+02 -0.0010 -0.0004 0.0006 5.2811 8.6863 10.4225 21.8094 31.3812 36.0159 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 14-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/CONF589/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 CONF589 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 2325.8197568979 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 -0.0584869486 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.048905 0.000000 2.247602 4.328035 0.000000 4.688894 4.424095 5.873992 0.000000 2.736078 3.161824 3.604719 2.291746 0.000000 3.798423 5.039507 4.978596 2.284043 2.372395 0.000000 4.454674 6.493895 5.676968 4.406957 4.270056 2.220894 0.000000 2.380703 3.885580 2.421944 3.596002 1.478581 2.875950 4.262788 0.000000 3.709632 4.757294 2.844748 4.331234 2.509436 3.984532 5.461634 1.536855 0.000000 3.436095 2.440965 4.131080 2.736990 1.487109 3.720047 5.697360 2.533004 3.017612 0.000000 1.327188 3.555159 1.216795 4.744504 2.511816 3.878533 4.757984 1.531513 2.549387 3.226900 0.000000 3.633412 4.046563 4.766162 1.226714 1.356325 1.430592 3.606849 2.489613 3.456418 2.413905 3.627474 0.000000 4.915855 5.703568 4.333010 4.018940 2.992206 3.925665 5.576279 2.542390 1.528535 3.510509 3.906286 3.420156 0.000000 3.065361 1.378945 3.717349 4.063014 2.481743 4.742476 6.429787 3.059473 3.595910 1.484537 3.022766 3.615108 4.526848 0.000000 1.460356 3.586391 2.700883 6.055524 4.164507 5.132128 5.406359 3.748191 4.922421 4.659574 2.385172 5.048473 6.249177 3.921027 0.000000 2.392017 3.696299 4.173542 6.241890 4.771290 5.430730 5.533518 4.749773 6.087769 5.206712 3.636305 5.394797 7.280061 4.483833 1.514388 0.000000 3.556519 2.237579 3.498602 5.318133 3.522314 5.834257 7.401104 3.621223 3.789043 2.613822 3.255512 4.788712 4.924292 1.359678 4.093936 4.898559 0.000000 3.772328 4.796939 5.149145 7.755889 6.263671 6.943086 6.849448 6.151901 7.398561 6.587906 4.884320 6.929764 8.678963 5.676729 2.515742 1.537208 5.856946 0.000000 5.133229 6.372884 6.141923 2.879748 3.601426 1.389376 2.261105 4.007356 4.845484 4.867766 5.124318 2.488075 4.402519 6.028391 6.433773 6.701254 7.117440 8.184831 0.000000 3.310698 5.201463 4.694306 3.490334 3.034468 1.377101 1.311254 3.154067 4.493192 4.439243 3.653386 2.532583 4.780980 5.121744 4.418968 4.621638 6.114801 6.054573 2.222070 0.000000 3.821366 2.238585 4.034397 6.268896 4.533008 6.685432 8.028330 4.645958 5.047834 3.719149 3.895095 5.737078 6.277034 2.245020 3.861651 4.434067 1.435739 5.081571 8.037148 6.750290 0.000000 3.519339 1.371208 4.474446 5.782781 4.321010 6.235014 7.498189 4.731417 5.481101 3.599402 4.020264 5.330389 6.618618 2.210965 3.537107 3.661708 2.236075 4.375503 7.601189 6.228874 1.357454 0.000000 5.414174 7.111498 6.468386 4.108955 4.522083 2.190021 1.389558 4.670965 5.629936 5.903148 5.525944 3.569070 5.359898 6.896762 6.538187 6.724531 7.934992 8.109357 1.361823 2.153235 8.732818 8.247358 0.000000 4.909009 5.456409 6.543075 8.297606 7.136946 7.614474 7.428649 7.256795 8.589491 7.408011 6.134397 7.620033 9.775575 6.550000 3.854025 2.519011 6.880855 1.501347 8.791148 6.721567 6.025001 5.086274 8.670016 0.000000 5.950397 6.745267 7.550855 9.279495 8.215016 8.419340 7.920098 8.286801 9.658801 8.606339 7.172830 8.592373 10.818951 7.823785 4.880042 3.589354 8.177593 2.517142 9.494883 7.401298 7.340880 6.418278 9.206000 1.332820 0.000000 2.744076 4.743452 2.890941 3.741478 2.083802 2.367501 3.392313 1.090706 2.125176 3.425243 2.081720 2.554798 2.742984 4.069955 4.065578 4.995361 4.688788 6.405297 3.327020 2.476111 5.635594 5.621293 3.794930 7.477402 8.382427 0.000000 3.941088 4.385350 2.962188 4.688380 2.828496 4.751185 6.361167 2.172863 1.092393 2.776700 2.818114 3.960673 2.173826 3.090201 5.029229 6.203507 3.011719 7.436633 5.707476 5.287634 4.349826 4.969888 6.570958 8.634000 9.785412 3.040833 0.000000 3.983823 5.497458 2.574471 5.298298 3.415123 4.596631 5.710583 2.125976 1.091489 4.028010 2.693711 4.329557 2.159794 4.397440 5.013665 6.324907 4.373242 7.529135 5.381609 4.878332 5.513177 6.056262 5.968320 8.820228 9.828835 2.403029 1.750599 0.000000 4.106314 2.600093 5.131788 2.291313 2.084369 3.837504 5.884923 3.422517 3.995673 1.087442 4.143746 2.443423 4.233369 2.113220 5.287958 5.562820 3.362948 6.945171 4.882489 4.668406 4.272113 3.888907 5.985790 7.570251 8.750199 4.162719 3.808831 5.036646 0.000000 4.226191 3.319168 4.415808 3.174247 2.122267 4.272332 6.329244 2.823789 2.715038 1.090520 3.709725 2.971518 2.973506 2.112136 5.451358 6.161300 2.806550 7.510766 5.256499 5.135874 4.127971 4.306410 6.381876 8.406880 9.618443 3.734246 2.283641 3.765351 1.758038 0.000000 5.102334 6.294507 4.655991 4.076453 3.301357 3.517028 4.909914 2.778106 2.174779 4.169078 4.174651 3.409146 1.094299 5.247475 6.452009 7.433109 5.759897 8.856489 3.733518 4.328935 7.043918 7.268683 4.571114 9.925140 10.876948 2.529925 3.083733 2.520520 4.802826 3.826736 0.000000 5.107948 5.376910 4.911964 3.257076 2.718875 3.746410 5.687820 2.845707 2.186848 2.993213 4.290738 2.951415 1.093479 4.233154 6.503945 7.371490 4.825141 8.819817 4.210620 4.822063 6.197712 6.418271 5.360285 9.802242 10.881558 3.175223 2.542456 3.081342 3.505650 2.381901 1.767737 0.000000 5.818825 6.496903 4.914026 4.973985 4.011012 4.995984 6.579767 3.488021 2.165075 4.311893 4.703108 4.479156 1.092615 5.228005 7.079656 8.198238 5.418854 9.546662 5.367610 5.842160 6.810035 7.315174 6.305623 10.698402 11.761500 3.719288 2.513036 2.486601 5.042761 3.577506 1.769787 1.764769 0.000000 2.077528 3.401904 2.635203 6.519732 4.505884 5.870266 6.381313 4.068578 5.001584 4.695245 2.629005 5.571056 6.427800 3.677937 1.091049 2.171235 3.515032 2.772735 7.210580 5.322870 3.066972 2.994791 7.441032 4.158077 5.282579 4.601935 4.882410 5.078814 5.389201 5.387148 6.791783 6.682734 7.154425 0.000000 2.080386 4.642237 2.701084 6.695936 4.769593 5.448437 5.363707 4.077264 5.175749 5.457392 2.680616 5.595865 6.508935 4.837240 1.092063 2.175235 4.919979 2.822401 6.646071 4.566771 4.759889 4.582405 6.570072 4.221784 5.029447 4.178323 5.415766 5.049607 6.155236 6.170295 6.591112 6.916379 7.298946 1.779319 0.000000 2.637849 4.302128 4.585788 6.039397 4.808948 4.966837 4.736495 4.826504 6.277091 5.490005 3.912509 5.184443 7.333872 5.038603 2.143761 1.094306 5.639905 2.169918 6.127147 3.986773 5.355742 4.533678 5.986463 2.782256 3.561016 4.848629 6.564570 6.512900 5.769327 6.476371 7.332987 7.421847 8.313568 3.066331 2.490784 0.000000 2.584954 2.873082 4.522936 5.758850 4.472407 5.344610 5.794423 4.757404 6.079727 4.665870 3.833496 5.074452 7.198237 3.889300 2.137163 1.093924 4.439936 2.167346 6.654148 4.759488 3.924897 2.909915 6.855672 2.742573 3.961810 5.154213 6.083789 6.489446 4.871661 5.672675 7.447092 7.135404 8.127560 2.511142 3.063016 1.765126 0.000000 4.141854 3.276745 3.497449 5.716111 3.869854 6.200900 7.810243 3.715415 3.440506 3.016659 3.500944 5.167308 4.549705 2.172650 4.738310 5.738027 1.078570 6.683944 7.401896 6.565254 2.260975 3.283327 8.257165 7.804719 9.080370 4.787220 2.476286 3.925929 3.884310 2.824530 5.479320 4.563592 4.847760 4.133142 5.412906 6.450832 5.395320 0.000000 4.033418 4.640020 5.100828 8.114232 6.483908 7.497253 7.636730 6.341070 7.441629 6.599811 4.993467 7.309539 8.800462 5.494488 2.715040 2.152618 5.449880 1.097757 8.802681 6.734610 4.484358 3.924288 8.848643 2.129028 3.206554 6.749319 7.326969 7.563633 7.009589 7.452167 9.100222 8.944067 9.594753 2.516974 3.131444 3.062680 2.504358 6.253686 0.000000 4.107341 5.659030 5.207466 8.340948 6.754849 7.262260 6.894511 6.435588 7.649514 7.237590 5.100266 7.415907 8.955537 6.390519 2.763774 2.172164 6.499118 1.094940 8.439697 6.241006 5.806047 5.262111 8.220082 2.140119 2.645630 6.561379 7.775716 7.633099 7.686300 8.115495 9.050600 9.214201 9.798469 3.113299 2.626490 2.516070 3.073778 7.222610 1.764341 0.000000 5.904455 6.799249 6.778770 2.778810 3.954306 2.157615 3.321843 4.488345 5.069163 5.028313 5.778991 2.765786 4.321163 6.342788 7.271645 7.574925 7.442420 9.084771 1.076555 3.245096 8.469131 8.084523 2.238389 9.685015 10.438382 3.934431 5.876965 5.689760 4.943347 5.249106 3.672306 3.965847 5.184559 7.969274 7.546115 7.066720 7.433951 7.652483 9.646670 9.395289 0.000000 2.397303 4.534000 4.054986 3.892134 2.938022 2.152362 2.136396 2.959087 4.447116 4.227608 3.014035 2.854597 5.060727 4.604543 3.382754 3.555041 5.517625 4.987781 3.249956 1.077716 5.982738 5.423701 3.206109 5.715621 6.446126 2.509343 5.111633 4.789989 4.544659 5.040646 4.786749 5.148717 6.115679 4.326597 3.575060 2.959422 3.762131 6.058091 5.660139 5.190550 4.224262 0.000000 4.577142 3.278947 4.473545 7.333637 5.530803 7.675171 8.923055 5.483129 5.758758 4.743926 4.589354 6.770810 7.052169 3.291194 4.356247 4.969017 2.259788 5.339553 9.029647 7.670024 1.078819 2.176990 9.681194 6.312022 7.595254 6.456727 5.000526 6.085307 5.326604 5.051204 7.844568 7.057142 7.489188 3.389376 5.139317 5.975690 4.572749 2.748244 4.561411 5.994070 9.480906 6.856716 0.000000 4.034664 2.082552 5.230539 6.409212 5.118253 6.805421 7.885446 5.577953 6.457728 4.497060 4.770440 5.998229 7.594995 3.206330 3.766077 3.494137 3.306213 3.929308 8.166307 6.668558 2.242099 1.077605 8.718898 4.391754 5.713976 6.379037 6.008949 7.005164 4.637240 5.286224 8.184312 7.378703 8.335554 3.281673 4.808057 4.395615 2.650992 4.337886 3.437932 4.919668 8.706328 5.799943 2.742392 0.000000 6.434349 8.185615 7.405616 5.016927 5.571413 3.245074 2.159996 5.665944 6.525435 6.942280 6.522011 4.586350 6.136424 7.967146 7.505219 7.665653 8.996410 8.998602 2.195002 3.176418 9.805321 9.320513 1.078212 9.512887 9.952185 4.737830 7.505516 6.791856 7.000466 7.372208 5.248650 6.167342 7.005392 8.434569 7.457899 6.866411 7.842916 9.288244 9.783669 9.044910 2.756926 4.192442 10.746468 9.775325 0.000000 5.101478 5.032440 6.864642 8.026345 7.036719 7.636168 7.692648 7.358549 8.682213 7.135829 6.349567 7.486047 9.812202 6.257057 4.228851 2.835691 6.659791 2.203149 8.832872 6.894392 5.752825 4.667756 8.841836 1.089630 2.093479 7.676525 8.648266 9.035497 7.170579 8.153749 10.030048 9.722949 10.742657 4.436312 4.819571 3.181516 2.615962 7.653826 2.545657 3.090965 9.654429 5.926521 6.089867 3.841375 9.721079 0.000000 6.828028 7.355799 8.538143 9.800120 8.929903 9.049746 8.540208 9.127375 10.530745 9.273640 8.090123 9.212696 11.637074 8.520967 5.845775 4.468797 8.943375 3.504790 10.077034 8.065809 8.074525 7.057805 9.781529 2.114527 1.085373 9.222273 10.649540 10.761659 9.310113 10.314032 11.689812 11.630257 12.604633 6.243444 6.062110 4.375253 4.669997 9.891762 4.116182 3.728138 10.997268 7.164717 8.344609 6.263071 10.493526 2.434294 0.000000 6.140202 7.360456 7.556066 9.735758 8.556820 8.646469 7.926897 8.458813 9.807542 9.076298 7.286484 8.950471 10.993943 8.324721 4.995954 3.904056 8.618366 2.781143 9.675794 7.521169 7.838294 7.036600 9.267162 2.114230 1.087034 8.460880 10.001974 9.863630 9.314510 10.057165 10.987038 11.156300 11.916820 5.453491 4.906050 3.782188 4.519780 9.449041 3.519212 2.454162 10.667677 6.574577 8.050915 6.429639 9.957880 3.073006 1.851594 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2707465 0.1681334 0.1287118 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 -1165.28487470954 -1165.28487471 1 1.160405302938e+03 -7.367188178655e+03 2.715721415674e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5662310400 LenX= 5661262880 LenY= 5660753798 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. PT1473.100S Fri Jan 14 20:39:59 2022 GINC-DEPAZ10 PAULAPLA 14-Jan-2022 0 Wavefunction pefurazoate CONF589 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2848747 RMSD=6.572e-09 Dipole=-1.9876844,-0.4787056,0.774344 Quadrupole=-3.2157813,13.2815918,-10.0658105,0.0551729,1.2824114,9.8474548 PG=C01 [X(C18H23N3O4)] 0 0.1427425837 -0.9217565732 0.7606463076 0 -1.9659456433 -0.8287239603 -1.439489736 0 -0.8460666524 -0.4554698422 2.7244553569 0 0.3549290482 2.904067992 -1.9419025787 0 -0.3516203222 1.5915349698 -0.2011717893 0 1.9263770288 2.2110000459 -0.4362264855 0 3.8935876407 1.4212252804 0.2261240944 0 -0.2423338552 1.3744998778 1.2573046076 0 -1.1755574778 2.2917093781 2.0633708669 0 -1.7092959248 1.5137720291 -0.8029714209 0 -0.382236866 -0.0969806561 1.6581820854 0 0.5794445089 2.2728601687 -0.9142854988 0 -0.9228105135 3.7701394971 1.7687822873 0 -2.3631938429 0.1956141997 -0.606174989 0 0.1112736708 -2.3515500616 1.0561780937 0 0.6789434575 -3.066868273 -0.1518950192 0 -3.3143020284 -0.2586433014 0.2527583458 0 0.6197447163 -4.5919977481 0.0310880561 0 2.8187315725 3.274150273 -0.49771939 0 2.6386109592 1.1159833273 -0.0002585051 0 -3.5202956903 -1.646561092 -0.0515415704 0 -2.6805519817 -1.9412987894 -1.0765500747 0 4.0114009937 2.7733077083 -0.0719757384 0 1.1167992077 -5.3234819522 -1.1821352778 0 2.1454924932 -6.1707601304 -1.2000125188 0 0.7771690001 1.6286032492 1.5500256758 0 -2.2193908958 2.0287067244 1.8774588655 0 -0.9856187187 2.0848953468 3.1181217255 0 -1.5989779649 1.7096044812 -1.8669305312 0 -2.3448200778 2.296265514 -0.3869831165 0 0.1200332741 4.0358042225 1.9672493009 0 -1.1396797473 4.0224724386 0.7271530265 0 -1.5576739079 4.3959567532 2.4005331033 0 -0.9243810222 -2.6364907889 1.2475291434 0 0.7044079312 -2.5293404903 1.9557248789 0 1.7142027753 -2.7497099252 -0.3104963655 0 0.1062226169 -2.7779630139 -1.0380067437 0 -3.798509595 0.3249871556 1.0197210199 0 -0.4232276442 -4.878354497 0.218913313 0 1.1994340517 -4.8879728217 0.9115723971 0 2.5065544556 4.2542800761 -0.8153067783 0 2.1865782196 0.1427937744 0.0999437471 0 -4.2001386511 -2.3297260692 0.4331743972 0 -2.4754078235 -2.8382737289 -1.6374280884 0 4.9464360423 3.2981532674 0.0411042926 0 0.5807789962 -5.1173766717 -2.1081464952 0 2.458960697 -6.6659869442 -2.1135349872 0 2.7080824456 -6.3989563223 -0.2983125422 Gaussian 16 14-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/CONF589/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 CONF589 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 2325.8197568979 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 -0.0584869486 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.048905 0.000000 2.247602 4.328035 0.000000 4.688894 4.424095 5.873992 0.000000 2.736078 3.161824 3.604719 2.291746 0.000000 3.798423 5.039507 4.978596 2.284043 2.372395 0.000000 4.454674 6.493895 5.676968 4.406957 4.270056 2.220894 0.000000 2.380703 3.885580 2.421944 3.596002 1.478581 2.875950 4.262788 0.000000 3.709632 4.757294 2.844748 4.331234 2.509436 3.984532 5.461634 1.536855 0.000000 3.436095 2.440965 4.131080 2.736990 1.487109 3.720047 5.697360 2.533004 3.017612 0.000000 1.327188 3.555159 1.216795 4.744504 2.511816 3.878533 4.757984 1.531513 2.549387 3.226900 0.000000 3.633412 4.046563 4.766162 1.226714 1.356325 1.430592 3.606849 2.489613 3.456418 2.413905 3.627474 0.000000 4.915855 5.703568 4.333010 4.018940 2.992206 3.925665 5.576279 2.542390 1.528535 3.510509 3.906286 3.420156 0.000000 3.065361 1.378945 3.717349 4.063014 2.481743 4.742476 6.429787 3.059473 3.595910 1.484537 3.022766 3.615108 4.526848 0.000000 1.460356 3.586391 2.700883 6.055524 4.164507 5.132128 5.406359 3.748191 4.922421 4.659574 2.385172 5.048473 6.249177 3.921027 0.000000 2.392017 3.696299 4.173542 6.241890 4.771290 5.430730 5.533518 4.749773 6.087769 5.206712 3.636305 5.394797 7.280061 4.483833 1.514388 0.000000 3.556519 2.237579 3.498602 5.318133 3.522314 5.834257 7.401104 3.621223 3.789043 2.613822 3.255512 4.788712 4.924292 1.359678 4.093936 4.898559 0.000000 3.772328 4.796939 5.149145 7.755889 6.263671 6.943086 6.849448 6.151901 7.398561 6.587906 4.884320 6.929764 8.678963 5.676729 2.515742 1.537208 5.856946 0.000000 5.133229 6.372884 6.141923 2.879748 3.601426 1.389376 2.261105 4.007356 4.845484 4.867766 5.124318 2.488075 4.402519 6.028391 6.433773 6.701254 7.117440 8.184831 0.000000 3.310698 5.201463 4.694306 3.490334 3.034468 1.377101 1.311254 3.154067 4.493192 4.439243 3.653386 2.532583 4.780980 5.121744 4.418968 4.621638 6.114801 6.054573 2.222070 0.000000 3.821366 2.238585 4.034397 6.268896 4.533008 6.685432 8.028330 4.645958 5.047834 3.719149 3.895095 5.737078 6.277034 2.245020 3.861651 4.434067 1.435739 5.081571 8.037148 6.750290 0.000000 3.519339 1.371208 4.474446 5.782781 4.321010 6.235014 7.498189 4.731417 5.481101 3.599402 4.020264 5.330389 6.618618 2.210965 3.537107 3.661708 2.236075 4.375503 7.601189 6.228874 1.357454 0.000000 5.414174 7.111498 6.468386 4.108955 4.522083 2.190021 1.389558 4.670965 5.629936 5.903148 5.525944 3.569070 5.359898 6.896762 6.538187 6.724531 7.934992 8.109357 1.361823 2.153235 8.732818 8.247358 0.000000 4.909009 5.456409 6.543075 8.297606 7.136946 7.614474 7.428649 7.256795 8.589491 7.408011 6.134397 7.620033 9.775575 6.550000 3.854025 2.519011 6.880855 1.501347 8.791148 6.721567 6.025001 5.086274 8.670016 0.000000 5.950397 6.745267 7.550855 9.279495 8.215016 8.419340 7.920098 8.286801 9.658801 8.606339 7.172830 8.592373 10.818951 7.823785 4.880042 3.589354 8.177593 2.517142 9.494883 7.401298 7.340880 6.418278 9.206000 1.332820 0.000000 2.744076 4.743452 2.890941 3.741478 2.083802 2.367501 3.392313 1.090706 2.125176 3.425243 2.081720 2.554798 2.742984 4.069955 4.065578 4.995361 4.688788 6.405297 3.327020 2.476111 5.635594 5.621293 3.794930 7.477402 8.382427 0.000000 3.941088 4.385350 2.962188 4.688380 2.828496 4.751185 6.361167 2.172863 1.092393 2.776700 2.818114 3.960673 2.173826 3.090201 5.029229 6.203507 3.011719 7.436633 5.707476 5.287634 4.349826 4.969888 6.570958 8.634000 9.785412 3.040833 0.000000 3.983823 5.497458 2.574471 5.298298 3.415123 4.596631 5.710583 2.125976 1.091489 4.028010 2.693711 4.329557 2.159794 4.397440 5.013665 6.324907 4.373242 7.529135 5.381609 4.878332 5.513177 6.056262 5.968320 8.820228 9.828835 2.403029 1.750599 0.000000 4.106314 2.600093 5.131788 2.291313 2.084369 3.837504 5.884923 3.422517 3.995673 1.087442 4.143746 2.443423 4.233369 2.113220 5.287958 5.562820 3.362948 6.945171 4.882489 4.668406 4.272113 3.888907 5.985790 7.570251 8.750199 4.162719 3.808831 5.036646 0.000000 4.226191 3.319168 4.415808 3.174247 2.122267 4.272332 6.329244 2.823789 2.715038 1.090520 3.709725 2.971518 2.973506 2.112136 5.451358 6.161300 2.806550 7.510766 5.256499 5.135874 4.127971 4.306410 6.381876 8.406880 9.618443 3.734246 2.283641 3.765351 1.758038 0.000000 5.102334 6.294507 4.655991 4.076453 3.301357 3.517028 4.909914 2.778106 2.174779 4.169078 4.174651 3.409146 1.094299 5.247475 6.452009 7.433109 5.759897 8.856489 3.733518 4.328935 7.043918 7.268683 4.571114 9.925140 10.876948 2.529925 3.083733 2.520520 4.802826 3.826736 0.000000 5.107948 5.376910 4.911964 3.257076 2.718875 3.746410 5.687820 2.845707 2.186848 2.993213 4.290738 2.951415 1.093479 4.233154 6.503945 7.371490 4.825141 8.819817 4.210620 4.822063 6.197712 6.418271 5.360285 9.802242 10.881558 3.175223 2.542456 3.081342 3.505650 2.381901 1.767737 0.000000 5.818825 6.496903 4.914026 4.973985 4.011012 4.995984 6.579767 3.488021 2.165075 4.311893 4.703108 4.479156 1.092615 5.228005 7.079656 8.198238 5.418854 9.546662 5.367610 5.842160 6.810035 7.315174 6.305623 10.698402 11.761500 3.719288 2.513036 2.486601 5.042761 3.577506 1.769787 1.764769 0.000000 2.077528 3.401904 2.635203 6.519732 4.505884 5.870266 6.381313 4.068578 5.001584 4.695245 2.629005 5.571056 6.427800 3.677937 1.091049 2.171235 3.515032 2.772735 7.210580 5.322870 3.066972 2.994791 7.441032 4.158077 5.282579 4.601935 4.882410 5.078814 5.389201 5.387148 6.791783 6.682734 7.154425 0.000000 2.080386 4.642237 2.701084 6.695936 4.769593 5.448437 5.363707 4.077264 5.175749 5.457392 2.680616 5.595865 6.508935 4.837240 1.092063 2.175235 4.919979 2.822401 6.646071 4.566771 4.759889 4.582405 6.570072 4.221784 5.029447 4.178323 5.415766 5.049607 6.155236 6.170295 6.591112 6.916379 7.298946 1.779319 0.000000 2.637849 4.302128 4.585788 6.039397 4.808948 4.966837 4.736495 4.826504 6.277091 5.490005 3.912509 5.184443 7.333872 5.038603 2.143761 1.094306 5.639905 2.169918 6.127147 3.986773 5.355742 4.533678 5.986463 2.782256 3.561016 4.848629 6.564570 6.512900 5.769327 6.476371 7.332987 7.421847 8.313568 3.066331 2.490784 0.000000 2.584954 2.873082 4.522936 5.758850 4.472407 5.344610 5.794423 4.757404 6.079727 4.665870 3.833496 5.074452 7.198237 3.889300 2.137163 1.093924 4.439936 2.167346 6.654148 4.759488 3.924897 2.909915 6.855672 2.742573 3.961810 5.154213 6.083789 6.489446 4.871661 5.672675 7.447092 7.135404 8.127560 2.511142 3.063016 1.765126 0.000000 4.141854 3.276745 3.497449 5.716111 3.869854 6.200900 7.810243 3.715415 3.440506 3.016659 3.500944 5.167308 4.549705 2.172650 4.738310 5.738027 1.078570 6.683944 7.401896 6.565254 2.260975 3.283327 8.257165 7.804719 9.080370 4.787220 2.476286 3.925929 3.884310 2.824530 5.479320 4.563592 4.847760 4.133142 5.412906 6.450832 5.395320 0.000000 4.033418 4.640020 5.100828 8.114232 6.483908 7.497253 7.636730 6.341070 7.441629 6.599811 4.993467 7.309539 8.800462 5.494488 2.715040 2.152618 5.449880 1.097757 8.802681 6.734610 4.484358 3.924288 8.848643 2.129028 3.206554 6.749319 7.326969 7.563633 7.009589 7.452167 9.100222 8.944067 9.594753 2.516974 3.131444 3.062680 2.504358 6.253686 0.000000 4.107341 5.659030 5.207466 8.340948 6.754849 7.262260 6.894511 6.435588 7.649514 7.237590 5.100266 7.415907 8.955537 6.390519 2.763774 2.172164 6.499118 1.094940 8.439697 6.241006 5.806047 5.262111 8.220082 2.140119 2.645630 6.561379 7.775716 7.633099 7.686300 8.115495 9.050600 9.214201 9.798469 3.113299 2.626490 2.516070 3.073778 7.222610 1.764341 0.000000 5.904455 6.799249 6.778770 2.778810 3.954306 2.157615 3.321843 4.488345 5.069163 5.028313 5.778991 2.765786 4.321163 6.342788 7.271645 7.574925 7.442420 9.084771 1.076555 3.245096 8.469131 8.084523 2.238389 9.685015 10.438382 3.934431 5.876965 5.689760 4.943347 5.249106 3.672306 3.965847 5.184559 7.969274 7.546115 7.066720 7.433951 7.652483 9.646670 9.395289 0.000000 2.397303 4.534000 4.054986 3.892134 2.938022 2.152362 2.136396 2.959087 4.447116 4.227608 3.014035 2.854597 5.060727 4.604543 3.382754 3.555041 5.517625 4.987781 3.249956 1.077716 5.982738 5.423701 3.206109 5.715621 6.446126 2.509343 5.111633 4.789989 4.544659 5.040646 4.786749 5.148717 6.115679 4.326597 3.575060 2.959422 3.762131 6.058091 5.660139 5.190550 4.224262 0.000000 4.577142 3.278947 4.473545 7.333637 5.530803 7.675171 8.923055 5.483129 5.758758 4.743926 4.589354 6.770810 7.052169 3.291194 4.356247 4.969017 2.259788 5.339553 9.029647 7.670024 1.078819 2.176990 9.681194 6.312022 7.595254 6.456727 5.000526 6.085307 5.326604 5.051204 7.844568 7.057142 7.489188 3.389376 5.139317 5.975690 4.572749 2.748244 4.561411 5.994070 9.480906 6.856716 0.000000 4.034664 2.082552 5.230539 6.409212 5.118253 6.805421 7.885446 5.577953 6.457728 4.497060 4.770440 5.998229 7.594995 3.206330 3.766077 3.494137 3.306213 3.929308 8.166307 6.668558 2.242099 1.077605 8.718898 4.391754 5.713976 6.379037 6.008949 7.005164 4.637240 5.286224 8.184312 7.378703 8.335554 3.281673 4.808057 4.395615 2.650992 4.337886 3.437932 4.919668 8.706328 5.799943 2.742392 0.000000 6.434349 8.185615 7.405616 5.016927 5.571413 3.245074 2.159996 5.665944 6.525435 6.942280 6.522011 4.586350 6.136424 7.967146 7.505219 7.665653 8.996410 8.998602 2.195002 3.176418 9.805321 9.320513 1.078212 9.512887 9.952185 4.737830 7.505516 6.791856 7.000466 7.372208 5.248650 6.167342 7.005392 8.434569 7.457899 6.866411 7.842916 9.288244 9.783669 9.044910 2.756926 4.192442 10.746468 9.775325 0.000000 5.101478 5.032440 6.864642 8.026345 7.036719 7.636168 7.692648 7.358549 8.682213 7.135829 6.349567 7.486047 9.812202 6.257057 4.228851 2.835691 6.659791 2.203149 8.832872 6.894392 5.752825 4.667756 8.841836 1.089630 2.093479 7.676525 8.648266 9.035497 7.170579 8.153749 10.030048 9.722949 10.742657 4.436312 4.819571 3.181516 2.615962 7.653826 2.545657 3.090965 9.654429 5.926521 6.089867 3.841375 9.721079 0.000000 6.828028 7.355799 8.538143 9.800120 8.929903 9.049746 8.540208 9.127375 10.530745 9.273640 8.090123 9.212696 11.637074 8.520967 5.845775 4.468797 8.943375 3.504790 10.077034 8.065809 8.074525 7.057805 9.781529 2.114527 1.085373 9.222273 10.649540 10.761659 9.310113 10.314032 11.689812 11.630257 12.604633 6.243444 6.062110 4.375253 4.669997 9.891762 4.116182 3.728138 10.997268 7.164717 8.344609 6.263071 10.493526 2.434294 0.000000 6.140202 7.360456 7.556066 9.735758 8.556820 8.646469 7.926897 8.458813 9.807542 9.076298 7.286484 8.950471 10.993943 8.324721 4.995954 3.904056 8.618366 2.781143 9.675794 7.521169 7.838294 7.036600 9.267162 2.114230 1.087034 8.460880 10.001974 9.863630 9.314510 10.057165 10.987038 11.156300 11.916820 5.453491 4.906050 3.782188 4.519780 9.449041 3.519212 2.454162 10.667677 6.574577 8.050915 6.429639 9.957880 3.073006 1.851594 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2707465 0.1681334 0.1287118 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 -1165.28487470954 -1165.28487471 1 1.160405302937e+03 -7.367188178655e+03 2.715721415674e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5662310400 LenX= 5661262880 LenY= 5660753798 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 4.9152 252.25 0.0375 0.000 92 93 0.69790 -1165.10424575 2 Singlet-A 5.1520 240.65 0.0386 0.000 91 93 0.67609 92 94 -0.13548 3 Singlet-A 5.1747 239.60 0.0833 0.000 91 93 0.13107 92 94 0.66399 92 95 0.18018 4 Singlet-A 5.5702 222.58 0.0143 0.000 85 94 0.16035 87 93 0.10430 88 93 0.14913 89 93 0.28790 89 94 0.38928 89 95 0.13713 90 93 -0.12150 90 94 -0.13807 91 94 0.34227 5 Singlet-A 5.5919 221.72 0.0053 0.000 83 93 -0.10189 87 93 -0.21199 88 93 -0.28314 89 93 -0.31199 90 93 0.11768 91 94 0.46741 6 Singlet-A 5.6228 220.50 0.0027 0.000 85 94 0.14472 87 93 -0.20550 88 93 -0.25835 89 94 0.37723 89 95 0.12275 90 94 -0.13813 91 94 -0.37468 7 Singlet-A 5.7872 214.24 0.1422 0.000 87 93 0.20715 88 93 0.24966 89 93 -0.23297 89 94 0.12809 90 93 0.45166 92 95 -0.28453 8 Singlet-A 5.8322 212.59 0.0908 0.000 89 93 0.23381 90 93 0.48734 92 95 0.36843 92 97 -0.17529 9 Singlet-A 5.8913 210.45 0.0461 0.000 87 93 -0.13245 88 93 -0.17531 89 93 0.36812 90 93 0.16051 92 95 -0.21304 92 97 0.40086 92 99 -0.15467 92 100 -0.12951 10 Singlet-A 5.9783 207.39 0.0750 0.000 88 93 0.10806 89 93 -0.20777 92 94 -0.15384 92 95 0.40299 92 96 -0.21295 92 97 0.42103 PT64448.100S Fri Jan 14 21:13:42 2022 GINC-DEPAZ10 PAULAPLA 14-Jan-2022 0 Electronicspectrum pefurazoate CONF589 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2848747 RMSD=6.888e-09 PG=C01 [X(C18H23N3O4)] 0 0.1427425837 -0.9217565732 0.7606463076 0 -1.9659456433 -0.8287239603 -1.439489736 0 -0.8460666524 -0.4554698422 2.7244553569 0 0.3549290482 2.904067992 -1.9419025787 0 -0.3516203222 1.5915349698 -0.2011717893 0 1.9263770288 2.2110000459 -0.4362264855 0 3.8935876407 1.4212252804 0.2261240944 0 -0.2423338552 1.3744998778 1.2573046076 0 -1.1755574778 2.2917093781 2.0633708669 0 -1.7092959248 1.5137720291 -0.8029714209 0 -0.382236866 -0.0969806561 1.6581820854 0 0.5794445089 2.2728601687 -0.9142854988 0 -0.9228105135 3.7701394971 1.7687822873 0 -2.3631938429 0.1956141997 -0.606174989 0 0.1112736708 -2.3515500616 1.0561780937 0 0.6789434575 -3.066868273 -0.1518950192 0 -3.3143020284 -0.2586433014 0.2527583458 0 0.6197447163 -4.5919977481 0.0310880561 0 2.8187315725 3.274150273 -0.49771939 0 2.6386109592 1.1159833273 -0.0002585051 0 -3.5202956903 -1.646561092 -0.0515415704 0 -2.6805519817 -1.9412987894 -1.0765500747 0 4.0114009937 2.7733077083 -0.0719757384 0 1.1167992077 -5.3234819522 -1.1821352778 0 2.1454924932 -6.1707601304 -1.2000125188 0 0.7771690001 1.6286032492 1.5500256758 0 -2.2193908958 2.0287067244 1.8774588655 0 -0.9856187187 2.0848953468 3.1181217255 0 -1.5989779649 1.7096044812 -1.8669305312 0 -2.3448200778 2.296265514 -0.3869831165 0 0.1200332741 4.0358042225 1.9672493009 0 -1.1396797473 4.0224724386 0.7271530265 0 -1.5576739079 4.3959567532 2.4005331033 0 -0.9243810222 -2.6364907889 1.2475291434 0 0.7044079312 -2.5293404903 1.9557248789 0 1.7142027753 -2.7497099252 -0.3104963655 0 0.1062226169 -2.7779630139 -1.0380067437 0 -3.798509595 0.3249871556 1.0197210199 0 -0.4232276442 -4.878354497 0.218913313 0 1.1994340517 -4.8879728217 0.9115723971 0 2.5065544556 4.2542800761 -0.8153067783 0 2.1865782196 0.1427937744 0.0999437471 0 -4.2001386511 -2.3297260692 0.4331743972 0 -2.4754078235 -2.8382737289 -1.6374280884 0 4.9464360423 3.2981532674 0.0411042926 0 0.5807789962 -5.1173766717 -2.1081464952 0 2.458960697 -6.6659869442 -2.1135349872 0 2.7080824456 -6.3989563223 -0.2983125422 Gaussian 16 14-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/CONF589/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 CONF589 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 2325.8197568979 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 -0.0584869486 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.048905 0.000000 2.247602 4.328035 0.000000 4.688894 4.424095 5.873992 0.000000 2.736078 3.161824 3.604719 2.291746 0.000000 3.798423 5.039507 4.978596 2.284043 2.372395 0.000000 4.454674 6.493895 5.676968 4.406957 4.270056 2.220894 0.000000 2.380703 3.885580 2.421944 3.596002 1.478581 2.875950 4.262788 0.000000 3.709632 4.757294 2.844748 4.331234 2.509436 3.984532 5.461634 1.536855 0.000000 3.436095 2.440965 4.131080 2.736990 1.487109 3.720047 5.697360 2.533004 3.017612 0.000000 1.327188 3.555159 1.216795 4.744504 2.511816 3.878533 4.757984 1.531513 2.549387 3.226900 0.000000 3.633412 4.046563 4.766162 1.226714 1.356325 1.430592 3.606849 2.489613 3.456418 2.413905 3.627474 0.000000 4.915855 5.703568 4.333010 4.018940 2.992206 3.925665 5.576279 2.542390 1.528535 3.510509 3.906286 3.420156 0.000000 3.065361 1.378945 3.717349 4.063014 2.481743 4.742476 6.429787 3.059473 3.595910 1.484537 3.022766 3.615108 4.526848 0.000000 1.460356 3.586391 2.700883 6.055524 4.164507 5.132128 5.406359 3.748191 4.922421 4.659574 2.385172 5.048473 6.249177 3.921027 0.000000 2.392017 3.696299 4.173542 6.241890 4.771290 5.430730 5.533518 4.749773 6.087769 5.206712 3.636305 5.394797 7.280061 4.483833 1.514388 0.000000 3.556519 2.237579 3.498602 5.318133 3.522314 5.834257 7.401104 3.621223 3.789043 2.613822 3.255512 4.788712 4.924292 1.359678 4.093936 4.898559 0.000000 3.772328 4.796939 5.149145 7.755889 6.263671 6.943086 6.849448 6.151901 7.398561 6.587906 4.884320 6.929764 8.678963 5.676729 2.515742 1.537208 5.856946 0.000000 5.133229 6.372884 6.141923 2.879748 3.601426 1.389376 2.261105 4.007356 4.845484 4.867766 5.124318 2.488075 4.402519 6.028391 6.433773 6.701254 7.117440 8.184831 0.000000 3.310698 5.201463 4.694306 3.490334 3.034468 1.377101 1.311254 3.154067 4.493192 4.439243 3.653386 2.532583 4.780980 5.121744 4.418968 4.621638 6.114801 6.054573 2.222070 0.000000 3.821366 2.238585 4.034397 6.268896 4.533008 6.685432 8.028330 4.645958 5.047834 3.719149 3.895095 5.737078 6.277034 2.245020 3.861651 4.434067 1.435739 5.081571 8.037148 6.750290 0.000000 3.519339 1.371208 4.474446 5.782781 4.321010 6.235014 7.498189 4.731417 5.481101 3.599402 4.020264 5.330389 6.618618 2.210965 3.537107 3.661708 2.236075 4.375503 7.601189 6.228874 1.357454 0.000000 5.414174 7.111498 6.468386 4.108955 4.522083 2.190021 1.389558 4.670965 5.629936 5.903148 5.525944 3.569070 5.359898 6.896762 6.538187 6.724531 7.934992 8.109357 1.361823 2.153235 8.732818 8.247358 0.000000 4.909009 5.456409 6.543075 8.297606 7.136946 7.614474 7.428649 7.256795 8.589491 7.408011 6.134397 7.620033 9.775575 6.550000 3.854025 2.519011 6.880855 1.501347 8.791148 6.721567 6.025001 5.086274 8.670016 0.000000 5.950397 6.745267 7.550855 9.279495 8.215016 8.419340 7.920098 8.286801 9.658801 8.606339 7.172830 8.592373 10.818951 7.823785 4.880042 3.589354 8.177593 2.517142 9.494883 7.401298 7.340880 6.418278 9.206000 1.332820 0.000000 2.744076 4.743452 2.890941 3.741478 2.083802 2.367501 3.392313 1.090706 2.125176 3.425243 2.081720 2.554798 2.742984 4.069955 4.065578 4.995361 4.688788 6.405297 3.327020 2.476111 5.635594 5.621293 3.794930 7.477402 8.382427 0.000000 3.941088 4.385350 2.962188 4.688380 2.828496 4.751185 6.361167 2.172863 1.092393 2.776700 2.818114 3.960673 2.173826 3.090201 5.029229 6.203507 3.011719 7.436633 5.707476 5.287634 4.349826 4.969888 6.570958 8.634000 9.785412 3.040833 0.000000 3.983823 5.497458 2.574471 5.298298 3.415123 4.596631 5.710583 2.125976 1.091489 4.028010 2.693711 4.329557 2.159794 4.397440 5.013665 6.324907 4.373242 7.529135 5.381609 4.878332 5.513177 6.056262 5.968320 8.820228 9.828835 2.403029 1.750599 0.000000 4.106314 2.600093 5.131788 2.291313 2.084369 3.837504 5.884923 3.422517 3.995673 1.087442 4.143746 2.443423 4.233369 2.113220 5.287958 5.562820 3.362948 6.945171 4.882489 4.668406 4.272113 3.888907 5.985790 7.570251 8.750199 4.162719 3.808831 5.036646 0.000000 4.226191 3.319168 4.415808 3.174247 2.122267 4.272332 6.329244 2.823789 2.715038 1.090520 3.709725 2.971518 2.973506 2.112136 5.451358 6.161300 2.806550 7.510766 5.256499 5.135874 4.127971 4.306410 6.381876 8.406880 9.618443 3.734246 2.283641 3.765351 1.758038 0.000000 5.102334 6.294507 4.655991 4.076453 3.301357 3.517028 4.909914 2.778106 2.174779 4.169078 4.174651 3.409146 1.094299 5.247475 6.452009 7.433109 5.759897 8.856489 3.733518 4.328935 7.043918 7.268683 4.571114 9.925140 10.876948 2.529925 3.083733 2.520520 4.802826 3.826736 0.000000 5.107948 5.376910 4.911964 3.257076 2.718875 3.746410 5.687820 2.845707 2.186848 2.993213 4.290738 2.951415 1.093479 4.233154 6.503945 7.371490 4.825141 8.819817 4.210620 4.822063 6.197712 6.418271 5.360285 9.802242 10.881558 3.175223 2.542456 3.081342 3.505650 2.381901 1.767737 0.000000 5.818825 6.496903 4.914026 4.973985 4.011012 4.995984 6.579767 3.488021 2.165075 4.311893 4.703108 4.479156 1.092615 5.228005 7.079656 8.198238 5.418854 9.546662 5.367610 5.842160 6.810035 7.315174 6.305623 10.698402 11.761500 3.719288 2.513036 2.486601 5.042761 3.577506 1.769787 1.764769 0.000000 2.077528 3.401904 2.635203 6.519732 4.505884 5.870266 6.381313 4.068578 5.001584 4.695245 2.629005 5.571056 6.427800 3.677937 1.091049 2.171235 3.515032 2.772735 7.210580 5.322870 3.066972 2.994791 7.441032 4.158077 5.282579 4.601935 4.882410 5.078814 5.389201 5.387148 6.791783 6.682734 7.154425 0.000000 2.080386 4.642237 2.701084 6.695936 4.769593 5.448437 5.363707 4.077264 5.175749 5.457392 2.680616 5.595865 6.508935 4.837240 1.092063 2.175235 4.919979 2.822401 6.646071 4.566771 4.759889 4.582405 6.570072 4.221784 5.029447 4.178323 5.415766 5.049607 6.155236 6.170295 6.591112 6.916379 7.298946 1.779319 0.000000 2.637849 4.302128 4.585788 6.039397 4.808948 4.966837 4.736495 4.826504 6.277091 5.490005 3.912509 5.184443 7.333872 5.038603 2.143761 1.094306 5.639905 2.169918 6.127147 3.986773 5.355742 4.533678 5.986463 2.782256 3.561016 4.848629 6.564570 6.512900 5.769327 6.476371 7.332987 7.421847 8.313568 3.066331 2.490784 0.000000 2.584954 2.873082 4.522936 5.758850 4.472407 5.344610 5.794423 4.757404 6.079727 4.665870 3.833496 5.074452 7.198237 3.889300 2.137163 1.093924 4.439936 2.167346 6.654148 4.759488 3.924897 2.909915 6.855672 2.742573 3.961810 5.154213 6.083789 6.489446 4.871661 5.672675 7.447092 7.135404 8.127560 2.511142 3.063016 1.765126 0.000000 4.141854 3.276745 3.497449 5.716111 3.869854 6.200900 7.810243 3.715415 3.440506 3.016659 3.500944 5.167308 4.549705 2.172650 4.738310 5.738027 1.078570 6.683944 7.401896 6.565254 2.260975 3.283327 8.257165 7.804719 9.080370 4.787220 2.476286 3.925929 3.884310 2.824530 5.479320 4.563592 4.847760 4.133142 5.412906 6.450832 5.395320 0.000000 4.033418 4.640020 5.100828 8.114232 6.483908 7.497253 7.636730 6.341070 7.441629 6.599811 4.993467 7.309539 8.800462 5.494488 2.715040 2.152618 5.449880 1.097757 8.802681 6.734610 4.484358 3.924288 8.848643 2.129028 3.206554 6.749319 7.326969 7.563633 7.009589 7.452167 9.100222 8.944067 9.594753 2.516974 3.131444 3.062680 2.504358 6.253686 0.000000 4.107341 5.659030 5.207466 8.340948 6.754849 7.262260 6.894511 6.435588 7.649514 7.237590 5.100266 7.415907 8.955537 6.390519 2.763774 2.172164 6.499118 1.094940 8.439697 6.241006 5.806047 5.262111 8.220082 2.140119 2.645630 6.561379 7.775716 7.633099 7.686300 8.115495 9.050600 9.214201 9.798469 3.113299 2.626490 2.516070 3.073778 7.222610 1.764341 0.000000 5.904455 6.799249 6.778770 2.778810 3.954306 2.157615 3.321843 4.488345 5.069163 5.028313 5.778991 2.765786 4.321163 6.342788 7.271645 7.574925 7.442420 9.084771 1.076555 3.245096 8.469131 8.084523 2.238389 9.685015 10.438382 3.934431 5.876965 5.689760 4.943347 5.249106 3.672306 3.965847 5.184559 7.969274 7.546115 7.066720 7.433951 7.652483 9.646670 9.395289 0.000000 2.397303 4.534000 4.054986 3.892134 2.938022 2.152362 2.136396 2.959087 4.447116 4.227608 3.014035 2.854597 5.060727 4.604543 3.382754 3.555041 5.517625 4.987781 3.249956 1.077716 5.982738 5.423701 3.206109 5.715621 6.446126 2.509343 5.111633 4.789989 4.544659 5.040646 4.786749 5.148717 6.115679 4.326597 3.575060 2.959422 3.762131 6.058091 5.660139 5.190550 4.224262 0.000000 4.577142 3.278947 4.473545 7.333637 5.530803 7.675171 8.923055 5.483129 5.758758 4.743926 4.589354 6.770810 7.052169 3.291194 4.356247 4.969017 2.259788 5.339553 9.029647 7.670024 1.078819 2.176990 9.681194 6.312022 7.595254 6.456727 5.000526 6.085307 5.326604 5.051204 7.844568 7.057142 7.489188 3.389376 5.139317 5.975690 4.572749 2.748244 4.561411 5.994070 9.480906 6.856716 0.000000 4.034664 2.082552 5.230539 6.409212 5.118253 6.805421 7.885446 5.577953 6.457728 4.497060 4.770440 5.998229 7.594995 3.206330 3.766077 3.494137 3.306213 3.929308 8.166307 6.668558 2.242099 1.077605 8.718898 4.391754 5.713976 6.379037 6.008949 7.005164 4.637240 5.286224 8.184312 7.378703 8.335554 3.281673 4.808057 4.395615 2.650992 4.337886 3.437932 4.919668 8.706328 5.799943 2.742392 0.000000 6.434349 8.185615 7.405616 5.016927 5.571413 3.245074 2.159996 5.665944 6.525435 6.942280 6.522011 4.586350 6.136424 7.967146 7.505219 7.665653 8.996410 8.998602 2.195002 3.176418 9.805321 9.320513 1.078212 9.512887 9.952185 4.737830 7.505516 6.791856 7.000466 7.372208 5.248650 6.167342 7.005392 8.434569 7.457899 6.866411 7.842916 9.288244 9.783669 9.044910 2.756926 4.192442 10.746468 9.775325 0.000000 5.101478 5.032440 6.864642 8.026345 7.036719 7.636168 7.692648 7.358549 8.682213 7.135829 6.349567 7.486047 9.812202 6.257057 4.228851 2.835691 6.659791 2.203149 8.832872 6.894392 5.752825 4.667756 8.841836 1.089630 2.093479 7.676525 8.648266 9.035497 7.170579 8.153749 10.030048 9.722949 10.742657 4.436312 4.819571 3.181516 2.615962 7.653826 2.545657 3.090965 9.654429 5.926521 6.089867 3.841375 9.721079 0.000000 6.828028 7.355799 8.538143 9.800120 8.929903 9.049746 8.540208 9.127375 10.530745 9.273640 8.090123 9.212696 11.637074 8.520967 5.845775 4.468797 8.943375 3.504790 10.077034 8.065809 8.074525 7.057805 9.781529 2.114527 1.085373 9.222273 10.649540 10.761659 9.310113 10.314032 11.689812 11.630257 12.604633 6.243444 6.062110 4.375253 4.669997 9.891762 4.116182 3.728138 10.997268 7.164717 8.344609 6.263071 10.493526 2.434294 0.000000 6.140202 7.360456 7.556066 9.735758 8.556820 8.646469 7.926897 8.458813 9.807542 9.076298 7.286484 8.950471 10.993943 8.324721 4.995954 3.904056 8.618366 2.781143 9.675794 7.521169 7.838294 7.036600 9.267162 2.114230 1.087034 8.460880 10.001974 9.863630 9.314510 10.057165 10.987038 11.156300 11.916820 5.453491 4.906050 3.782188 4.519780 9.449041 3.519212 2.454162 10.667677 6.574577 8.050915 6.429639 9.957880 3.073006 1.851594 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2707465 0.1681334 0.1287118 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 -1165.29126432510 -1165.36347614766 -0.072211822564 -1165.36351816322 -0.000042015560 -1165.36379229983 -0.000274136602 -1165.36382901656 -0.000036716734 -1165.36383416114 -0.000005144581 -1165.36383448546 -0.000000324318 -1165.36383451746 -0.000000032003 -1165.36383451978 -0.000000002313 -1165.36383451986 -0.000000000081 -1165.36383452002 -0.000000000168 -1165.36383452 11 1.160059067446e+03 -7.367266539623e+03 2.716067052323e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5662310400 LenX= 5658707056 LenY= 5656931500 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. PT53839S Fri Jan 14 21:41:49 2022 GINC-DEPAZ10 PAULAPLA 14-Jan-2022 0 Single Point pefurazoate CONF589 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3638345 RMSD=3.464e-09 Dipole=-1.9378545,-0.4783025,0.724849 Quadrupole=-3.0759893,12.9144385,-9.8384492,-0.0438992,1.3895727,9.7918228 PG=C01 [X(C18H23N3O4)] 0 0.1427425837 -0.9217565732 0.7606463076 0 -1.9659456433 -0.8287239603 -1.439489736 0 -0.8460666524 -0.4554698422 2.7244553569 0 0.3549290482 2.904067992 -1.9419025787 0 -0.3516203222 1.5915349698 -0.2011717893 0 1.9263770288 2.2110000459 -0.4362264855 0 3.8935876407 1.4212252804 0.2261240944 0 -0.2423338552 1.3744998778 1.2573046076 0 -1.1755574778 2.2917093781 2.0633708669 0 -1.7092959248 1.5137720291 -0.8029714209 0 -0.382236866 -0.0969806561 1.6581820854 0 0.5794445089 2.2728601687 -0.9142854988 0 -0.9228105135 3.7701394971 1.7687822873 0 -2.3631938429 0.1956141997 -0.606174989 0 0.1112736708 -2.3515500616 1.0561780937 0 0.6789434575 -3.066868273 -0.1518950192 0 -3.3143020284 -0.2586433014 0.2527583458 0 0.6197447163 -4.5919977481 0.0310880561 0 2.8187315725 3.274150273 -0.49771939 0 2.6386109592 1.1159833273 -0.0002585051 0 -3.5202956903 -1.646561092 -0.0515415704 0 -2.6805519817 -1.9412987894 -1.0765500747 0 4.0114009937 2.7733077083 -0.0719757384 0 1.1167992077 -5.3234819522 -1.1821352778 0 2.1454924932 -6.1707601304 -1.2000125188 0 0.7771690001 1.6286032492 1.5500256758 0 -2.2193908958 2.0287067244 1.8774588655 0 -0.9856187187 2.0848953468 3.1181217255 0 -1.5989779649 1.7096044812 -1.8669305312 0 -2.3448200778 2.296265514 -0.3869831165 0 0.1200332741 4.0358042225 1.9672493009 0 -1.1396797473 4.0224724386 0.7271530265 0 -1.5576739079 4.3959567532 2.4005331033 0 -0.9243810222 -2.6364907889 1.2475291434 0 0.7044079312 -2.5293404903 1.9557248789 0 1.7142027753 -2.7497099252 -0.3104963655 0 0.1062226169 -2.7779630139 -1.0380067437 0 -3.798509595 0.3249871556 1.0197210199 0 -0.4232276442 -4.878354497 0.218913313 0 1.1994340517 -4.8879728217 0.9115723971 0 2.5065544556 4.2542800761 -0.8153067783 0 2.1865782196 0.1427937744 0.0999437471 0 -4.2001386511 -2.3297260692 0.4331743972 0 -2.4754078235 -2.8382737289 -1.6374280884 0 4.9464360423 3.2981532674 0.0411042926 0 0.5807789962 -5.1173766717 -2.1081464952 0 2.458960697 -6.6659869442 -2.1135349872 0 2.7080824456 -6.3989563223 -0.2983125422