Gaussian 16 GINC-CIBELES02 APULGAR Optimization naftifine CONF13 water EM64L-G16RevC.01 21-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 77 77 616 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C21H22N)] C1[X(C21H22N)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 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 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:2.4638,-.8565,-.328;1.9127,.339,-1.1048;1.8459,1.5783,-.2527;.7562,1.789,.6593;.7687,2.968,1.4797;1.9801,-2.1852,-.9096;2.8589,2.5151,-.34;3.9568,-.8095,-.2268;-.3446,.8951,.7895;1.8388,3.8958,1.3591;2.8593,3.679,.4633;-.2962,3.1924,2.3944;.5439,-2.3977,-.5619;-1.3635,1.1447,1.6834;-1.34,2.3006,2.4993;-.4541,-2.3385,-1.4572;-1.8907,-2.4199,-1.159;-2.4058,-2.2258,.1382;-2.7941,-2.658,-2.2098;-3.7774,-2.2857,.3722;-4.1672,-2.7225,-1.9729;-4.6637,-2.5379,-.6807;.9325,.0436,-1.4763;2.5778,.469,-1.9592;2.6217,-2.952,-.4697;2.1606,-2.1351,-1.9852;3.6724,2.3514,-1.0408;4.2836,-1.6062,.441;4.2509,.1599,.1728;4.3705,-.9517,-1.2254;-.4014,.0048,.1763;1.8312,4.7832,1.9859;3.6705,4.3938,.3688;-.2701,4.0881,3.009;.3388,-2.5571,.4947;-2.1936,.4478,1.7538;-2.1484,2.4837,3.2005;-.1991,-2.2076,-2.5085;-1.7345,-2.0054,.962;-2.4105,-2.7955,-3.2172;-4.1578,-2.128,1.3771;-4.8485,-2.9123,-2.797;-5.7327,-2.5805,-.495;2.0921,-.7993,.6268; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6561340/Gau-3140368.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6561340/" oldchk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/G/naftifine/P chk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/G/naftifine/Pr/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-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 naftifine CONF13 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 14 12 12 12 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 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 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 2 0 0 0 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 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 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 (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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 6 8 44 3 23 24 4 7 5 9 10 12 13 25 26 11 27 28 29 30 14 31 11 32 33 15 34 16 35 15 36 37 17 38 18 19 20 39 21 40 22 41 22 42 43 1.5285 1.5289 1.4971 1.0262 1.5055 1.0891 1.0905 1.4365 1.3825 1.4364 1.424 1.4215 1.4216 1.4929 1.0924 1.0918 1.4142 1.0861 1.0896 1.089 1.0903 1.3783 1.0826 1.3751 1.0865 1.0853 1.3768 1.0866 1.3421 1.088 1.415 1.0861 1.0857 1.4695 1.0897 1.4092 1.406 1.3927 1.0853 1.3949 1.0867 1.3992 1.086 1.3965 1.0859 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 8 1 1 1 3 3 23 2 2 4 3 3 5 4 4 10 1 1 1 13 13 25 3 3 11 1 1 1 28 28 29 4 4 14 5 5 11 7 7 10 5 5 15 6 6 16 9 9 15 12 12 14 13 13 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 8 44 8 44 44 3 23 24 23 24 24 4 7 7 5 9 9 10 12 12 13 25 26 25 26 26 11 27 27 28 29 30 29 30 30 14 31 31 11 32 32 10 33 33 15 34 34 16 35 35 15 36 36 14 37 37 17 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 111.8584 111.6765 107.3741 111.6237 106.7228 107.2528 111.8543 106.6015 105.7575 112.1114 111.8634 108.2946 120.9155 119.309 119.7699 118.4536 123.5307 118.0143 119.5885 119.378 121.0322 109.8477 105.727 106.415 111.7963 113.2681 109.378 121.4664 119.1718 119.3618 108.5184 108.7886 108.2045 110.1768 110.6175 110.4694 121.1405 120.3364 118.5204 120.7353 118.6103 120.6536 119.9746 119.5234 120.5016 120.9712 118.4275 120.601 123.623 115.3678 120.9357 120.6352 119.3974 119.9662 119.8556 120.2938 119.8494 126.0974 118.3537 115.5457 122.4477 119.0685 118.4523 120.5815 120.0427 119.3615 120.8903 119.1725 119.937 120.3396 119.6215 120.0373 120.0667 119.7862 120.1465 119.6623 120.1289 120.2063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 44 44 44 2 2 2 8 8 8 44 44 44 2 2 2 6 6 6 44 44 44 1 1 23 23 24 24 2 2 7 7 2 2 4 4 3 3 9 9 3 3 5 5 4 4 12 12 4 4 10 10 1 1 25 25 26 26 3 3 27 27 4 4 31 31 5 5 32 32 5 5 34 34 6 6 35 35 9 9 36 36 13 13 38 38 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 23 24 3 23 24 3 23 24 13 25 26 13 25 26 13 25 26 28 29 30 28 29 30 28 29 30 4 7 4 7 4 7 5 9 5 9 11 27 11 27 10 12 10 12 14 31 14 31 11 32 11 32 15 34 15 34 16 35 16 35 16 35 10 33 10 33 15 36 15 36 7 33 7 33 14 37 14 37 17 38 17 38 12 37 12 37 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43 154.5849 31.7124 -83.405 -79.4906 157.6369 42.5194 37.8177 -85.0548 159.8277 -73.8015 165.4175 49.1663 160.2451 39.4642 -76.7871 43.3583 -77.4226 166.3261 172.7252 52.8455 -67.2034 -61.2215 178.8988 58.85 55.3438 -64.5359 175.4152 -80.9215 98.2193 38.7631 -142.096 160.6408 -20.2184 177.9124 -2.5237 -1.2245 178.3394 -178.393 1.5252 0.7578 -179.324 0.7559 -179.6566 -178.8323 0.7552 179.8766 -0.719 -0.5578 178.8466 0.1997 179.8754 -179.3808 0.2949 -0.3329 179.8612 179.2484 -0.5574 109.5957 -67.3041 -133.3581 49.7421 -9.2371 173.863 0.2179 -179.9922 -179.7002 0.0897 -0.0761 179.5147 -179.4911 0.0997 -0.6987 179.5135 179.6323 -0.1555 -0.3102 -179.9032 179.4915 -0.1015 -174.223 5.0968 2.5111 -178.1691 0.5223 -179.8829 -179.0662 0.5286 16.93 -165.1437 -162.4065 15.5197 178.7177 0.1024 0.7793 -177.8361 -179.0256 1.1399 -1.016 179.1495 -0.1014 -179.6432 178.5234 -1.0185 0.5724 -179.6962 -179.5944 0.137 -0.3603 -179.7904 179.1796 -0.2504 0.1269 179.5565 -179.6036 -0.1739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 638 A 616 A 968 638 1667.0621896737 44 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= 616 RedAO= T EigKep= 1.34D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 8.28D-07 NBFU= 611 Berny optimization. local minimum Step number 14 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00404 0.00510 0.00614 0.00867 0.01021 0.01500 0.01712 0.01739 0.01748 0.01751 0.01836 0.01989 0.01999 0.02004 0.02019 0.02060 0.02076 0.02088 0.02104 0.02114 0.02120 0.02131 0.02134 0.02135 0.02145 0.02150 0.02164 0.02171 0.02225 0.02255 0.02289 0.02967 0.03373 0.04616 0.04837 0.05046 0.05552 0.05587 0.05989 0.06040 0.06222 0.08804 0.08993 0.12510 0.12821 0.13476 0.15872 0.15915 0.15991 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16025 0.16031 0.16105 0.16204 0.18145 0.18554 0.21351 0.21857 0.21997 0.22000 0.22021 0.22104 0.22624 0.22928 0.23467 0.23751 0.24478 0.24636 0.24990 0.25317 0.27952 0.30363 0.31924 0.32886 0.33553 0.34305 0.34559 0.34676 0.34745 0.34787 0.34848 0.34865 0.35018 0.35093 0.35124 0.35200 0.35219 0.35246 0.35261 0.35280 0.35288 0.35295 0.35311 0.35356 0.35402 0.35505 0.35882 0.36567 0.37899 0.39890 0.40899 0.41062 0.41581 0.41702 0.42350 0.43047 0.43414 0.44681 0.45009 0.45922 0.46136 0.46926 0.47451 0.47935 0.48995 0.49185 0.56344 -1.05860691e-10 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 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 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 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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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 2.88489 2.88527 2.82832 1.93584 2.84388 2.05462 2.05732 2.71149 2.60753 2.71082 2.68944 2.68372 2.68465 2.82019 2.06110 2.05995 2.66976 2.04928 2.05660 2.05519 2.05757 2.60060 2.04366 2.59459 2.05006 2.04799 2.59776 2.05015 2.52933 2.05332 2.67180 2.04921 2.04851 2.77640 2.05648 2.65840 2.65396 2.62857 2.04782 2.63350 2.05048 2.64125 2.04910 2.63565 2.04897 2.04874 1.94981 1.95058 1.87751 1.94437 1.86456 1.87185 1.95932 1.86276 1.84609 1.95221 1.94765 1.89016 2.11305 2.08042 2.08971 2.06782 2.15629 2.05907 2.08746 2.08414 2.11157 1.92415 1.84486 1.85823 1.94746 1.97382 1.90882 2.12062 2.08087 2.08169 1.89313 1.90086 1.88881 1.92171 1.93061 1.92784 2.11431 2.10178 2.06707 2.10617 2.07087 2.10613 2.09442 2.08593 2.10283 2.11109 2.06741 2.10469 2.15527 2.01479 2.11212 2.10589 2.08594 2.09135 2.09182 2.09982 2.09153 2.20354 2.06524 2.01436 2.13870 2.07734 2.06666 2.10488 2.09577 2.08235 2.11063 2.08024 2.09231 2.10101 2.08811 2.09402 2.09531 2.09098 2.09689 2.08772 2.09696 2.09846 2.72213 0.57731 -1.43306 -1.36915 2.76922 0.75884 0.68113 -1.46368 2.80913 -1.27092 2.90519 0.87620 2.81694 0.70987 -1.31912 0.77789 -1.32918 2.92501 3.02800 0.93647 -1.15992 -1.06028 3.13137 1.03498 0.97432 -1.11721 3.06959 -1.41354 1.72435 0.67999 -2.46530 2.80059 -0.34470 3.11749 -0.03002 -0.02038 3.11530 -3.12476 0.01386 0.01318 -3.13139 0.01243 -3.13642 -3.12359 0.01076 3.13889 -0.01029 -0.00859 3.12541 0.00307 3.13969 -3.13115 0.00546 -0.00419 3.14026 3.13005 -0.00869 1.93364 -1.16017 -2.30513 0.88424 -0.14436 3.04501 0.00264 3.14101 -3.13597 0.00239 -0.00032 3.13785 -3.13448 0.00370 -0.01082 3.13403 3.13585 -0.00248 -0.00489 -3.14069 3.13379 -0.00201 -3.05491 0.07502 0.03634 -3.11691 0.00725 -3.14011 -3.13092 0.00491 0.29228 -2.88293 -2.83795 0.27003 3.12459 0.00391 0.01642 -3.10426 -3.12948 0.01515 -0.02011 3.12452 -0.00317 -3.13479 3.11767 -0.01395 0.01048 -3.13594 -3.13416 0.00260 -0.00683 -3.13815 3.12475 -0.00657 0.00321 3.13452 -3.13354 -0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000000 0.000105 0.000022 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.616163e-11 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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 6 8 44 3 23 24 4 7 5 9 10 12 13 25 26 11 27 28 29 30 14 31 11 32 33 15 34 16 35 15 36 37 17 38 18 19 20 39 21 40 22 41 22 42 43 1.5266 1.5268 1.4967 1.0244 1.5049 1.0873 1.0887 1.4349 1.3798 1.4345 1.4232 1.4202 1.4207 1.4924 1.0907 1.0901 1.4128 1.0844 1.0883 1.0876 1.0888 1.3762 1.0815 1.373 1.0848 1.0838 1.3747 1.0849 1.3385 1.0866 1.4139 1.0844 1.084 1.4692 1.0882 1.4068 1.4044 1.391 1.0837 1.3936 1.0851 1.3977 1.0843 1.3947 1.0843 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 8 1 1 1 3 3 23 2 2 4 3 3 5 4 4 10 1 1 1 13 13 25 3 3 11 1 1 1 28 28 29 4 4 14 5 5 11 7 7 10 5 5 15 6 6 16 9 9 15 12 12 14 13 13 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 8 44 8 44 44 3 23 24 23 24 24 4 7 7 5 9 9 10 12 12 13 25 26 25 26 26 11 27 27 28 29 30 29 30 30 14 31 31 11 32 32 10 33 33 15 34 34 16 35 35 15 36 36 14 37 37 17 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 111.7157 111.7597 107.5734 111.4045 106.8313 107.2493 112.2607 106.7279 105.7732 111.8536 111.5923 108.2982 121.0687 119.1995 119.7315 118.4771 123.5462 117.9758 119.6025 119.4123 120.9839 110.2458 105.7028 106.4687 111.5813 113.0915 109.3675 121.5023 119.2251 119.2724 108.4686 108.9108 108.2209 110.1057 110.6156 110.4571 121.1411 120.4229 118.4347 120.6747 118.6523 120.6723 120.0016 119.5151 120.483 120.9563 118.4535 120.59 123.488 115.4392 121.0153 120.6585 119.5155 119.8258 119.8525 120.311 119.8358 126.2532 118.3293 115.4145 122.5387 119.0231 118.411 120.6005 120.0789 119.3099 120.93 119.1892 119.8806 120.3791 119.64 119.9784 120.0522 119.8044 120.1428 119.6176 120.1471 120.2327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 44 44 44 2 2 2 8 8 8 44 44 44 2 2 2 6 6 6 44 44 44 1 1 23 23 24 24 2 2 7 7 2 2 4 4 3 3 9 9 3 3 5 5 4 4 12 12 4 4 10 10 1 1 25 25 26 26 3 3 27 27 4 4 31 31 5 5 32 32 5 5 34 34 6 6 35 35 9 9 36 36 13 13 38 38 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 23 24 3 23 24 3 23 24 13 25 26 13 25 26 13 25 26 28 29 30 28 29 30 28 29 30 4 7 4 7 4 7 5 9 5 9 11 27 11 27 10 12 10 12 14 31 14 31 11 32 11 32 15 34 15 34 16 35 16 35 16 35 10 33 10 33 15 36 15 36 7 33 7 33 14 37 14 37 17 38 17 38 12 37 12 37 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 155.9656 33.077 -82.109 -78.4476 158.6638 43.4778 39.025 -83.8636 160.9505 -72.8187 166.455 50.2023 161.3988 40.6725 -75.5801 44.5695 -76.1568 167.5906 173.4917 53.6559 -66.4584 -60.7502 179.414 59.2998 55.8244 -64.0114 175.8744 -80.9888 98.7988 38.9617 -141.2507 160.4636 -19.7488 178.619 -1.7195 -1.1674 178.4941 -179.0356 0.794 0.7549 -179.4155 0.7118 -179.7036 -178.9688 0.6158 179.845 -0.5896 -0.4919 179.0735 0.1759 179.891 -179.402 0.3131 -0.2399 179.924 179.3388 -0.4973 110.7899 -66.4732 -132.0736 50.6633 -8.2708 174.4661 0.1516 179.9666 -179.6779 0.1371 -0.0188 179.7855 -179.5926 0.2118 -0.6197 179.5671 179.671 -0.1423 -0.2798 -179.9481 179.5529 -0.1154 -175.0341 4.2979 2.0819 -178.5861 0.4152 -179.9149 -179.3885 0.2814 16.7464 -165.1799 -162.6026 15.4711 179.0258 0.2241 0.9408 -177.8609 -179.3058 0.8678 -1.152 179.0216 -0.1816 -179.61 178.6292 -0.7992 0.6005 -179.676 -179.5743 0.1491 -0.3914 -179.8027 179.035 -0.3762 0.1838 179.5946 -179.5386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0461436502 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.528466 0.000000 2.513109 1.505455 0.000000 3.299899 2.559669 1.436458 0.000000 4.557238 3.860079 2.468383 1.436429 0.000000 1.528917 2.532571 3.822707 4.444452 5.807889 0.000000 3.394686 2.493082 1.382522 2.438624 2.808115 4.815509 0.000000 1.497087 2.503573 3.187168 4.216724 5.229328 2.503165 3.503042 0.000000 3.493441 2.998831 2.520115 1.423994 2.452054 4.216524 3.763267 4.737088 0.000000 5.081463 4.327456 2.822878 2.469880 1.421474 6.491911 2.415314 5.398206 3.754426 0.000000 4.620927 3.809226 2.439756 2.834286 2.430893 6.086522 1.414177 4.671951 4.256863 1.375053 0.000000 5.605655 5.026516 3.768446 2.467376 1.421637 6.709433 4.229726 6.401110 2.802788 2.474911 3.731390 0.000000 2.473081 3.107727 4.195169 4.366354 5.745420 1.492866 5.435447 3.779167 3.668584 6.706368 6.583165 6.379287 0.000000 4.764372 4.376869 3.773157 2.440758 2.812846 5.384365 4.878603 5.981060 1.378267 4.234225 5.073770 2.416126 4.607446 0.000000 5.694724 5.236139 4.271372 2.835728 2.435404 6.539527 5.073236 6.720092 2.426840 3.734875 4.866070 1.376817 5.915597 1.415031 0.000000 3.462031 3.590953 4.699138 4.793800 6.187042 2.499728 5.981726 4.827761 3.939018 7.214925 7.132770 6.741709 1.342077 4.777361 6.161151 0.000000 4.700727 4.699028 5.547026 5.294122 6.562409 3.885904 6.898107 6.136380 4.144503 7.754922 7.898798 6.831375 2.506867 4.589567 5.997512 1.469482 0.000000 5.079928 5.174273 5.718489 5.137025 6.233226 4.509478 7.100845 6.528484 3.796488 7.548641 7.917929 6.236854 3.036517 3.851593 5.215335 2.523318 1.409160 0.000000 5.867881 5.688356 6.580737 6.372787 7.613011 4.970562 7.887537 7.274805 5.255540 8.783700 8.903009 7.852738 3.731666 5.627111 6.991273 2.478682 1.406002 2.418769 0.000000 6.440954 6.438040 6.851466 6.102435 7.035273 5.899294 8.221640 7.896514 4.698538 8.409948 8.923648 6.798365 4.422535 4.394772 5.612497 3.793935 2.433583 1.392712 2.787875 0.000000 7.082239 6.862380 7.590357 7.177917 8.286467 6.261648 8.914301 8.526834 5.943964 9.538173 9.812531 8.309282 4.928578 6.015382 7.295585 3.768344 2.436464 2.793897 1.394898 2.417087 0.000000 7.331679 7.190713 7.713726 7.063558 8.030793 6.657091 9.068548 8.803742 5.709853 9.372127 9.826200 7.833775 5.210874 5.481089 6.676171 4.285278 2.816437 2.422030 2.418267 1.399241 1.396539 0.000000 2.115070 1.089081 2.164898 2.763738 4.161383 2.527003 3.333206 3.381553 2.736778 4.868290 4.548667 5.138809 2.635738 4.058091 5.105250 2.756318 3.760365 4.347571 4.660951 5.570123 5.822831 6.214121 0.000000 2.104945 1.090534 2.162965 3.452083 4.619964 2.916088 2.624360 2.556869 4.034488 4.827000 4.031325 5.884800 3.782496 5.409164 6.211400 4.162478 5.380865 6.041306 6.220776 7.308384 7.461959 7.944528 1.766634 0.000000 2.106247 3.425890 4.601396 5.218439 6.502394 1.092376 5.473815 2.536082 5.018472 7.130937 6.700528 7.380519 2.152434 6.107480 7.218055 3.288198 4.595653 5.115918 5.696026 6.488548 6.957099 7.300231 3.583320 3.731505 0.000000 2.114945 2.637734 4.109726 4.935985 6.323346 1.091777 4.981817 2.841720 4.812160 6.903573 6.347167 7.321150 2.169871 6.052686 7.213862 2.675195 4.144462 5.036738 4.987225 6.390589 6.354989 6.959522 2.552189 2.637445 1.782327 0.000000 3.501325 2.673999 2.134235 3.422069 3.894208 4.843703 1.086148 3.276411 4.648309 3.392131 2.164692 5.315831 5.707090 5.851310 6.136642 6.260690 7.329925 7.699717 8.262951 8.888144 9.384718 9.670889 3.608670 2.363272 5.436583 4.827634 0.000000 2.113016 3.434202 4.069915 4.900720 5.861474 2.732287 4.429963 1.089649 5.272356 6.090272 5.473724 6.915006 3.951887 6.403181 7.150111 5.156071 6.429924 6.724835 7.630591 8.089860 8.859373 9.065348 4.198453 3.602364 2.324339 3.266977 4.269824 0.000000 2.115993 2.670428 2.824335 3.886281 4.660405 3.439100 2.783478 1.089017 4.694568 4.602414 3.795362 5.899831 4.563193 5.896870 6.422819 5.570967 6.793253 7.071360 7.952909 8.394872 9.152941 9.352898 3.707356 2.727726 3.570870 3.780655 2.571038 1.786585 0.000000 2.109460 2.778676 3.704161 4.911883 5.971208 2.708369 3.884299 1.090275 5.450014 6.048753 5.155453 7.214956 4.144152 6.762787 7.553844 5.025302 6.431392 7.028589 7.430451 8.409538 8.751387 9.188578 3.587915 2.402251 2.762368 2.619430 3.381115 1.792401 1.790278 0.000000 3.034120 2.666131 2.776784 2.181064 3.442233 3.412704 4.147051 4.451897 1.082598 4.643061 4.920825 3.884881 2.685246 2.120500 3.398248 2.856890 3.143261 2.999082 4.302143 4.084336 5.122298 5.036535 2.124152 3.694810 4.277782 3.976795 4.856356 4.961316 4.654908 5.064695 0.000000 6.128691 5.413877 3.909349 3.446853 2.163371 7.547475 3.407402 6.379083 4.613312 1.086501 2.143518 2.687663 7.727502 4.851433 4.059930 8.233840 8.696473 8.396023 9.714388 9.166810 10.391787 10.143671 5.937891 5.893528 8.154087 7.983803 4.297057 7.016070 5.524242 7.046284 5.576118 0.000000 5.432006 4.658540 3.412048 3.919416 3.418676 6.911855 2.165733 5.245077 5.342089 2.140922 1.085295 4.613150 7.534296 6.133959 5.833053 8.103644 8.926766 8.988504 9.907925 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4.851520 6.908508 6.337579 7.349449 2.165997 6.097255 7.253023 2.665219 4.134303 5.031370 4.970752 6.382285 6.338529 6.946878 2.578363 2.619870 1.779446 0.000000 3.503259 2.668922 2.130991 3.416943 3.888332 4.830008 1.084434 3.278689 4.643071 3.387142 2.161061 5.308978 5.700391 5.843818 6.128712 6.254323 7.338733 7.729572 8.263745 8.926652 9.397737 9.701375 3.597526 2.352480 5.431059 4.798863 0.000000 2.111031 3.432140 4.072855 4.904268 5.874414 2.721359 4.443096 1.088304 5.264200 6.111096 5.494284 6.927098 3.956433 6.396097 7.153505 5.152179 6.438641 6.756273 7.626538 8.123413 8.863303 9.086075 4.196334 3.603139 2.315151 3.240071 4.280853 0.000000 2.116112 2.678152 2.822780 3.871789 4.648406 3.434345 2.798588 1.087560 4.669981 4.601468 3.805880 5.881632 4.568094 5.867328 6.396928 5.578929 6.813809 7.108146 7.967263 8.436769 9.175938 9.388428 3.712472 2.751674 3.566513 3.770089 2.599685 1.783513 0.000000 2.108243 2.771875 3.684852 4.895573 5.951520 2.705924 3.858421 1.088819 5.439010 6.025142 5.128515 7.197458 4.142022 6.750996 7.539434 5.012004 6.423612 7.036852 7.410329 8.417232 8.735594 9.185507 3.591014 2.398738 2.775713 2.602499 3.352175 1.790077 1.787750 0.000000 3.025843 2.669410 2.776269 2.180315 3.438976 3.432097 4.143794 4.435367 1.081460 4.639568 4.916656 3.880819 2.723061 2.116775 3.394076 2.965639 3.269571 3.088272 4.447479 4.174380 5.264513 5.155986 2.138111 3.699590 4.275423 4.022862 4.853232 4.941325 4.628662 5.057820 0.000000 6.141796 5.409317 3.905171 3.442922 2.161299 7.564215 3.403307 6.380139 4.608447 1.084845 2.140486 2.684898 7.772004 4.845788 4.055029 8.299239 8.799370 8.527468 9.823136 9.327977 10.529784 10.306316 5.925310 5.879754 8.171063 7.987926 4.290535 7.039314 5.522039 7.020899 5.571086 0.000000 5.440690 4.651895 3.407242 3.913594 3.413766 6.911299 2.163113 5.248466 5.335487 2.137594 1.083750 4.607216 7.551568 6.125743 5.825180 8.126789 8.976217 9.067334 9.951951 10.101799 10.907401 10.980912 5.445809 4.676801 7.473508 7.083396 2.476942 6.054491 4.293875 5.591493 5.984391 2.476179 0.000000 6.574054 5.975088 4.622975 3.440275 2.159612 7.759604 4.839870 7.230082 3.884745 2.681657 4.049744 1.084895 7.511275 3.403819 2.141173 7.928296 8.044215 7.429609 9.061780 7.951922 9.498404 8.990902 6.149154 6.763059 8.389964 8.365918 5.904929 7.746392 6.610160 8.034141 4.965697 2.436184 4.747267 0.000000 2.842563 3.642889 4.470512 4.394812 5.671112 2.191106 5.735605 4.091519 3.549322 6.723023 6.753984 6.141621 1.086571 4.277692 5.567045 2.114441 2.779014 2.790095 4.138217 4.128281 5.139088 5.139135 3.278635 4.462890 2.510144 3.102099 6.127929 4.077182 4.780391 4.673934 2.667484 7.686058 7.735619 7.189300 0.000000 5.263186 5.004554 4.645825 3.417125 3.893605 5.638990 5.839725 6.565848 2.130775 5.313661 6.127063 3.392038 4.642229 1.084398 2.167951 4.734045 4.301577 3.335360 5.312705 3.692798 5.547378 4.848226 4.519491 6.045199 6.309509 6.346682 6.763289 6.905716 6.607469 7.333960 2.425375 5.912486 7.193108 4.297039 4.150137 0.000000 6.705150 6.291789 5.351195 3.917080 3.417054 7.499167 6.124453 7.726577 3.400094 4.607592 5.822878 2.137522 6.796515 2.167749 1.084023 7.041814 6.751217 5.825124 7.711854 6.036954 7.876107 7.109890 6.104965 7.273132 8.129384 8.214065 7.193739 8.108386 7.421810 8.580653 4.276672 4.748253 6.738207 2.473867 6.291515 2.492521 0.000000 3.702899 3.603642 4.892097 5.262951 6.678728 2.694864 6.037536 4.931514 4.642134 7.556602 7.289412 7.390819 2.087617 5.622204 6.953346 1.088241 2.171444 3.442242 2.645645 4.588998 4.031289 4.829943 2.755703 3.866738 3.541508 2.404935 6.139219 5.380846 5.709566 4.884232 3.608821 8.606743 8.180678 8.463478 3.065825 5.553568 7.769027 0.000000 4.568111 4.810638 5.263898 4.641479 5.713273 4.172012 6.634534 5.972743 3.313965 7.025250 7.414075 5.726221 2.772467 3.386081 4.741134 2.756597 2.163651 1.083658 3.402164 2.141247 3.873818 3.396014 4.129431 5.753628 4.686939 4.887276 7.266175 6.100990 6.458694 6.591631 2.572029 7.863734 8.483586 6.745599 2.199933 2.746156 5.191271 3.797938 0.000000 5.994088 5.752446 6.831534 6.890097 8.197290 4.984957 8.034435 7.296870 5.975347 9.232668 9.162916 8.624195 3.986017 6.567256 7.917850 2.667879 2.153171 3.398149 1.085069 3.868430 2.150847 3.397766 4.743645 6.059390 5.710423 4.759788 8.244439 7.701186 8.039869 7.271813 4.985937 10.211709 10.097663 9.673525 4.621997 6.169909 8.519104 2.389623 4.300668 0.000000 6.982472 7.018991 7.310516 6.442972 7.251903 6.552616 8.663152 8.411732 5.021008 8.654522 9.269994 6.862327 5.091685 4.505478 5.598027 4.664620 3.409398 2.145337 3.867653 1.084340 3.397101 2.154970 6.207347 7.938786 7.070519 7.150881 9.388818 8.554575 8.847021 9.009769 4.540915 9.342630 10.353062 7.737893 4.603812 3.473116 5.614816 5.541196 2.457763 4.952665 0.000000 7.999731 7.705818 8.517723 8.218562 9.339791 7.110584 9.785613 9.410114 7.071502 10.531127 10.727579 9.419280 5.853301 7.210687 8.459817 4.625264 3.413067 3.874710 2.149372 3.398637 1.084266 2.153988 6.642475 8.174963 7.799434 7.078333 10.174940 9.772209 10.070522 9.531660 6.240779 11.394263 11.719921 10.391445 6.150949 6.526749 8.782685 4.703848 4.958035 2.473090 4.296365 0.000000 8.399855 8.223356 8.723244 8.042940 8.947392 7.729018 10.059574 9.873558 6.697057 10.290462 10.782270 8.670415 6.275097 6.375053 7.480334 5.366623 3.898084 3.401204 3.399092 2.156604 2.154844 1.084149 7.230032 8.953498 8.346164 8.030769 10.669137 10.129432 10.412543 10.256726 6.075888 11.022377 11.839875 9.551383 6.150560 5.443606 7.526734 5.893172 4.288140 4.294532 2.483993 2.485080 0.000000 1.024403 2.079500 2.563016 2.930712 4.111971 2.070346 3.561751 2.049083 2.969179 4.794669 4.580030 5.002109 2.537874 4.102243 5.003380 3.658416 4.694437 4.792832 5.983250 6.111890 7.087426 7.146757 2.537345 2.920698 2.461665 2.933202 3.918574 2.343079 2.401795 2.937446 2.631950 5.788904 5.467288 5.957637 2.494831 4.590586 5.959694 4.151503 4.078383 6.274723 6.487595 8.061316 8.153147 0.000000 C21H22N(1+) 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 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:-.9894,-2.3087,-.6373;-1.2437,-1.6505,.7164;-2.2908,-.5724,.6384;-1.9637,.7454,.1744;-3.0114,1.7219,.0941;.4008,-2.9359,-.7083;-3.5856,-.863,1.0164;-2.055,-3.3023,-.98;-.6508,1.142,-.2057;-4.3302,1.3697,.4859;-4.611,.1061,.9437;-2.711,3.0311,-.3686;1.4425,-1.8723,-.812;-.3931,2.4197,-.6472;-1.4315,3.3753,-.735;2.3092,-1.5893,.1679;3.288,-.4937,.1725;3.204,.5997,-.7086;4.3276,-.5127,1.1166;4.1421,1.6254,-.6557;5.2693,.5134,1.1659;5.1811,1.5856,.2783;-.288,-1.2623,1.06;-1.546,-2.455,1.3846;.3913,-3.5757,-1.5916;.5073,-3.5531,.1839;-3.8217,-1.8589,1.3748;-1.8868,-3.6512,-1.9971;-3.0257,-2.8174,-.9069;-1.9887,-4.1294,-.2751;.1715,.4421,-.1464;-5.1104,2.1207,.4206;-5.6172,-.1572,1.2484;-3.5154,3.7569,-.4243;1.4299,-1.2948,-1.7323;.6179,2.6946,-.9269;-1.2138,4.3776,-1.0858;2.2994,-2.2106,1.0613;2.3928,.6592,-1.4246;4.3948,-1.3421,1.813;4.0588,2.464,-1.3381;6.0675,.4776,1.8989;5.9083,2.3887,.3184;-1.0197,-1.5731,-1.3496; 0.4199120 0.1758259 0.1344617 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= 638 638 638 638 638 MxSgAt= 44 MxSgA2= 44. 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= 616 RedAO= T EigKep= 1.30D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 8.25D-07 NBFU= 611 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= 638 638 638 638 638 MxSgAt= 44 MxSgA2= 44. 1 -1.80836839e+00 -3.99171771e+00 -9.27947392e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 7 6 6 6 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 -0.000522370 0.000182896 0.001288650 -0.000009045 -0.000912439 -0.000825795 0.000601129 0.001198028 0.000359474 0.000348793 0.000776253 0.000047603 0.000133749 -0.000464166 -0.000396173 0.000724369 0.000175178 -0.000524337 -0.001186780 -0.000640518 -0.000033806 0.000412021 -0.000033609 -0.000125495 -0.000378292 0.000390436 0.000462616 0.000465934 -0.000016712 -0.000334770 -0.000745358 -0.000223534 0.000316426 -0.000551698 -0.000358210 0.000167744 -0.002303803 -0.000581745 -0.001815357 0.000552679 -0.000145603 -0.000693571 0.000584243 0.000466540 -0.000174500 0.002643557 -0.000626732 0.001635111 -0.000999743 -0.000057652 0.000600841 -0.000309254 -0.000074427 -0.000792989 0.000012696 0.000138384 0.000465712 0.000552182 -0.000220282 -0.000426861 0.000064699 0.000026319 0.000347695 0.000252214 0.000010402 -0.000141255 0.000959553 0.000806179 0.000404059 -0.000742562 0.000095359 0.000966074 -0.000897328 0.000724173 -0.000373665 -0.000337840 -0.000181771 0.001105936 -0.000825586 0.000208402 0.000859490 -0.000309583 0.000652615 -0.000548503 0.000010949 -0.001026846 -0.000263119 -0.000354811 0.000157350 0.000867240 -0.000131566 0.001241830 0.000848026 0.000063497 -0.000900296 -0.000675482 -0.000831637 -0.000699262 0.000122134 -0.000107588 -0.000944927 -0.000607489 0.000152398 0.000375152 -0.000954113 0.000954630 0.000822719 0.000175668 0.000844655 -0.000190563 -0.000745851 -0.000251963 0.000091795 0.001031906 -0.000941281 -0.000292128 -0.000952545 -0.000455922 0.000190905 0.001029957 0.000330966 -0.000067485 -0.001112277 0.000674940 0.000212973 0.000908875 0.001128788 0.000040053 -0.000200404 0.000725368 -0.000325034 -0.001292881 0.002643557 0.000706308 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -868.357513638342 -868.357539366691 -0.000025728349 -868.357539302195 0.000000064495 -868.357539788890 -0.000000486695 -868.357539795211 -0.000000006321 -868.357539798754 -0.000000003543 -868.357539798945 -0.000000000191 -868.357539798896 0.000000000049 -868.357539798808 0.000000000088 -868.357539799 9 8.642087486315e+02 -5.316227280914e+03 1.921978038457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830323698 LenY= 2829916016 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) PT63344.600S 2024-11-21T18:07:21.000 Mulliken charges: 1 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.183207 -0.676698 0.400544 -0.117376 0.148446 -0.649995 -0.052802 -0.337541 0.029375 -0.212771 -0.441871 0.165232 -0.298080 -0.231037 -0.637809 0.082127 0.665911 -0.294349 -0.181476 -0.325064 -0.196234 -0.308051 0.239407 0.236092 0.220045 0.233783 0.168630 0.198452 0.202466 0.206361 0.209500 0.165198 0.169721 0.162668 0.190752 0.182163 0.167157 0.168846 0.161288 0.161901 0.166073 0.166921 0.166758 0.342130 1.00000 -14.43144 -10.22746 -10.22707 -10.21300 -10.19757 -10.19698 -10.19276 -10.19155 -10.18806 -10.18388 -10.18345 -10.18232 -10.18017 -10.18007 -10.17990 -10.17946 -10.17902 -10.17893 -10.17861 -10.17843 -10.17793 -10.17758 -1.00715 -0.88702 -0.86825 -0.83506 -0.81614 -0.79927 -0.76537 -0.75274 -0.75087 -0.74896 -0.72096 -0.70530 -0.67125 -0.63184 -0.62544 -0.62268 -0.60821 -0.59950 -0.56978 -0.53807 -0.52808 -0.52545 -0.51563 -0.50777 -0.50030 -0.49240 -0.46918 -0.46804 -0.45632 -0.44505 -0.43921 -0.43050 -0.42741 -0.42552 -0.42110 -0.41117 -0.40841 -0.40560 -0.40134 -0.39495 -0.39132 -0.38308 -0.37664 -0.37168 -0.35022 -0.34567 -0.34389 -0.34083 -0.33731 -0.30976 -0.29658 -0.26368 -0.25812 -0.23935 -0.23055 -0.05972 -0.05482 -0.02876 -0.01992 -0.00176 0.00370 0.01186 0.01508 0.01712 0.02403 0.02693 0.02923 0.03204 0.03621 0.04278 0.04724 0.04831 0.05314 0.05552 0.05932 0.06184 0.06407 0.06809 0.07022 0.07214 0.07871 0.08078 0.08692 0.08729 0.09155 0.09553 0.09860 0.10050 0.10461 0.10825 0.11049 0.11679 0.12013 0.12666 0.12711 0.13320 0.13578 0.13807 0.14141 0.14288 0.14465 0.14622 0.15088 0.15339 0.15796 0.15933 0.16216 0.16327 0.16596 0.16852 0.17139 0.17197 0.17648 0.17701 0.17874 0.18276 0.18498 0.18687 0.19052 0.19430 0.19553 0.19795 0.20201 0.20468 0.20557 0.20912 0.20972 0.21296 0.21583 0.21736 0.21820 0.22372 0.22559 0.22943 0.23214 0.23560 0.23789 0.23983 0.24160 0.24506 0.24589 0.24727 0.24758 0.25132 0.25388 0.25712 0.26225 0.26370 0.26575 0.26879 0.26966 0.27555 0.28034 0.28108 0.28357 0.28736 0.28971 0.29387 0.29687 0.29976 0.30415 0.30595 0.31014 0.31399 0.31759 0.31992 0.32163 0.32803 0.32928 0.33442 0.33525 0.33669 0.33976 0.34754 0.35381 0.35620 0.35986 0.36488 0.37219 0.37769 0.38821 0.39257 0.40667 0.41137 0.42127 0.42922 0.43445 0.45915 0.46905 0.47536 0.48063 0.48201 0.48774 0.50538 0.51692 0.52270 0.53438 0.53547 0.53627 0.54138 0.54445 0.54561 0.55014 0.55186 0.55477 0.55879 0.56112 0.56453 0.56837 0.57236 0.57841 0.58518 0.58967 0.59317 0.59790 0.60387 0.61028 0.61708 0.62096 0.62776 0.63471 0.63914 0.64037 0.64613 0.64961 0.65412 0.65821 0.66370 0.67516 0.67929 0.68302 0.68753 0.69106 0.69487 0.69539 0.70344 0.70547 0.70741 0.71148 0.71555 0.71775 0.72264 0.72667 0.72931 0.73602 0.73737 0.73991 0.74434 0.74677 0.74994 0.75708 0.76207 0.77160 0.77361 0.77944 0.78569 0.78686 0.80010 0.80296 0.81277 0.82025 0.82860 0.83467 0.83866 0.84268 0.84899 0.85186 0.85462 0.85781 0.86642 0.87725 0.88492 0.88970 0.90030 0.90317 0.91120 0.91759 0.92325 0.92605 0.92885 0.94098 0.94584 0.96029 0.97359 0.98201 0.98703 0.98944 0.99288 1.00929 1.01885 1.01980 1.03012 1.03658 1.05024 1.05271 1.05802 1.06011 1.06516 1.08705 1.09054 1.09496 1.09673 1.10513 1.11670 1.12677 1.13543 1.14070 1.14232 1.15953 1.16719 1.17657 1.18837 1.18894 1.20807 1.21049 1.23853 1.26850 1.28881 1.31384 1.33748 1.37147 1.37934 1.40161 1.42343 1.42502 1.44072 1.46316 1.47357 1.47946 1.48177 1.49133 1.49807 1.50112 1.50734 1.50777 1.51349 1.51973 1.52692 1.53072 1.53233 1.53689 1.54185 1.55851 1.56670 1.57064 1.57160 1.57691 1.58209 1.59104 1.59751 1.59833 1.61061 1.62159 1.63161 1.63569 1.64631 1.64780 1.65634 1.66672 1.67087 1.67625 1.69045 1.69360 1.70554 1.72053 1.72690 1.73868 1.74171 1.74742 1.75252 1.75418 1.76779 1.77557 1.77900 1.78170 1.79309 1.80216 1.80593 1.81627 1.82508 1.82800 1.83642 1.85174 1.86504 1.87332 1.88832 1.89046 1.89621 1.90773 1.91144 1.91296 1.92034 1.92800 1.92829 1.93464 1.94683 1.95167 1.95354 1.96029 1.96618 1.96764 1.98017 1.98590 2.00031 2.00299 2.01187 2.01806 2.02060 2.03360 2.04172 2.06429 2.08258 2.08766 2.09016 2.09243 2.11158 2.11922 2.14046 2.14274 2.16194 2.17857 2.18655 2.18859 2.19629 2.19966 2.22593 2.23727 2.24779 2.26748 2.26979 2.28126 2.29448 2.31786 2.33866 2.34857 2.36374 2.38476 2.39333 2.40183 2.40625 2.41446 2.42832 2.43169 2.44348 2.44398 2.45264 2.45995 2.48793 2.49761 2.52009 2.53397 2.53974 2.55233 2.55734 2.57288 2.59910 2.61400 2.62771 2.63109 2.64567 2.65662 2.65794 2.67456 2.68072 2.68188 2.69879 2.70148 2.70301 2.70762 2.72031 2.72474 2.73169 2.73710 2.73971 2.74724 2.74979 2.75801 2.76412 2.76763 2.77521 2.77891 2.78064 2.80310 2.80436 2.81214 2.81808 2.81983 2.82580 2.83353 2.84092 2.84319 2.85180 2.85513 2.86438 2.87272 2.88380 2.90968 2.91481 2.92571 2.92893 2.93919 2.94140 2.95839 2.97029 2.97268 2.97919 3.00361 3.04889 3.05477 3.07250 3.07518 3.09394 3.10250 3.12159 3.13858 3.18805 3.20198 3.21690 3.23543 3.27392 3.28278 3.32672 3.35232 3.36204 3.38664 3.39599 3.40500 3.41482 3.48282 3.49978 3.51749 3.52785 3.53421 3.55044 3.55680 3.58802 3.59423 3.62442 3.63241 3.64335 3.68103 3.69708 3.78446 3.80555 3.82170 3.83692 3.87913 3.92597 4.00359 4.03913 4.04345 4.05004 4.06899 4.12850 4.15261 4.16925 4.23370 4.24500 4.31804 4.43443 4.51574 4.68093 4.69746 4.74143 4.82813 4.83719 4.84301 23.55304 23.61709 23.80962 23.81809 23.88851 23.90134 23.92397 23.93608 23.95784 23.96329 23.96972 23.97694 24.00059 24.05879 24.09822 24.11401 24.12517 24.18437 24.18790 24.19629 24.24925 35.46213 1-A. Mulliken charges: 1 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.180573 -0.665719 0.391992 -0.110813 0.134925 -0.663167 -0.062123 -0.338413 0.056877 -0.214078 -0.444192 0.185660 -0.271684 -0.239875 -0.659445 0.061406 0.701204 -0.325133 -0.170740 -0.333997 -0.201943 -0.297317 0.241274 0.234386 0.219583 0.232487 0.167395 0.197929 0.203100 0.206421 0.216313 0.164530 0.169041 0.162177 0.190602 0.179602 0.166792 0.167708 0.161117 0.161612 0.166319 0.166463 0.166401 0.344750 1.00000 -1.70919224e+00 -3.98499179e+00 -9.73551925e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3443 -10.1288 -2.4745 11.2956 -101.9038 -85.7219 -123.6331 13.5571 4.5027 -1.2152 1.8492 18.0310 -19.8801 13.5571 4.5027 -1.2152 -66.3371 -87.6797 -14.6972 -46.6948 12.7495 47.0720 8.3665 -36.3669 -32.4364 -14.8359 -6782.9073 -2489.3218 -601.8127 177.1143 138.5516 107.1441 -10.8256 37.4859 27.7647 -1499.5105 -1332.6868 -548.4664 -48.3346 26.1597 42.1093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -868.3575398 5.487E-9 2.14E-6 17.0939372,-9.4198083,-7.674129,-1.7686543,-6.573991,6.8838137 C01 [X(C21H22N1)] 4.1722428 -1.3883512 -0.6435617 0.000000498 0.000001976 0.000001100 0.000000622 -0.000003735 0.000000488 0.000000638 -0.000001142 -0.000001426 0.000001270 0.000000559 -0.000002213 0.000001680 0.000001584 -0.000003302 -0.000001855 -0.000005404 0.000001706 0.000001065 -0.000001485 -0.000002732 -0.000000387 -0.000002214 0.000001521 0.000000136 0.000001707 -0.000001218 0.000002175 0.000000722 -0.000004282 0.000002275 -0.000000967 -0.000004218 0.000002220 0.000003249 -0.000004036 -0.000000790 -0.000000956 0.000001382 0.000000778 0.000002589 -0.000001559 0.000000919 0.000003121 -0.000002809 -0.000001603 -0.000001400 0.000003005 -0.000000606 0.000000035 0.000002494 -0.000001173 0.000001569 0.000002267 -0.000001466 -0.000000714 0.000002639 -0.000000791 0.000002431 0.000002379 -0.000001333 -0.000000133 0.000002678 -0.000001470 0.000001812 0.000002433 0.000000088 -0.000001547 -0.000000627 0.000000012 -0.000002751 -0.000000721 -0.000001590 -0.000001208 0.000002872 -0.000000896 -0.000003107 0.000002341 0.000001134 -0.000002549 -0.000002414 -0.000000818 -0.000001495 0.000001618 0.000000436 -0.000002096 -0.000000424 -0.000000679 -0.000003358 0.000001033 -0.000000263 0.000001067 -0.000000021 0.000002390 0.000001146 -0.000005511 0.000002176 -0.000001504 -0.000004672 0.000001861 0.000003268 -0.000004500 -0.000001161 0.000000425 0.000002769 0.000000376 0.000003323 -0.000000745 0.000001451 0.000004952 -0.000003028 -0.000001022 -0.000002670 0.000002365 -0.000001245 0.000001952 0.000001842 -0.000001311 -0.000002209 0.000002979 -0.000001041 0.000003657 0.000002017 -0.000001293 -0.000000518 0.000003091 -0.000001139 0.000002437 0.000002647 -0.000000269 -0.000000420 0.000000793 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:2.4393,-.8541,-.3054;1.8783,.3411,-1.0718;1.8407,1.5897,-.2326;.7777,1.8215,.7029;.8129,3.0163,1.496;1.9544,-2.1784,-.8905;2.8499,2.5212,-.3662;3.9329,-.8081,-.2218;-.3183,.9318,.8842;1.8792,3.939,1.3275;2.8736,3.7006,.4114;-.2262,3.2625,2.433;.5155,-2.3939,-.5581;-1.3103,1.2018,1.799;-1.2652,2.3755,2.5861;-.4661,-2.356,-1.4672;-1.9064,-2.4573,-1.1954;-2.4493,-2.2669,.0884;-2.7844,-2.7149,-2.2608;-3.822,-2.3524,.2964;-4.1591,-2.8046,-2.0504;-4.6829,-2.6255,-.7702;.8875,.055,-1.4162;2.5209,.4626,-1.9422;2.5882,-2.947,-.4464;2.1428,-2.1298,-1.9631;3.6441,2.3423,-1.0826;4.2667,-1.6142,.4288;4.2335,.1529,.1891;4.3342,-.9349,-1.226;-.3922,.0271,.2964;1.8895,4.8384,1.9341;3.6822,4.4102,.2804;-.1834,4.1703,3.0256;.2971,-2.5421,.4959;-2.1353,.5073,1.9131;-2.053,2.5742,3.3037;-.1961,-2.2287,-2.5137;-1.7998,-2.0323,.9234;-2.3805,-2.8478,-3.2591;-4.2243,-2.1967,1.2912;-4.8199,-3.0094,-2.8853;-5.7525,-2.6882,-.6044;2.0797,-.8037,.6525; Gaussian 16 GINC-CIBELES02 APULGAR Optimization naftifine CONF13 water EM64L-G16RevC.01 126 C1[X(C21H22N)] 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 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:2.4393,-.8541,-.3054;1.8783,.3411,-1.0718;1.8407,1.5897,-.2326;.7777,1.8215,.7029;.8129,3.0163,1.496;1.9544,-2.1784,-.8905;2.8499,2.5212,-.3662;3.9329,-.8081,-.2218;-.3183,.9318,.8842;1.8792,3.939,1.3275;2.8736,3.7006,.4114;-.2262,3.2625,2.433;.5155,-2.3939,-.5581;-1.3103,1.2018,1.799;-1.2652,2.3755,2.5861;-.4661,-2.356,-1.4672;-1.9064,-2.4573,-1.1954;-2.4493,-2.2669,.0884;-2.7844,-2.7149,-2.2608;-3.822,-2.3524,.2964;-4.1591,-2.8046,-2.0504;-4.6829,-2.6255,-.7702;.8875,.055,-1.4162;2.5209,.4626,-1.9422;2.5882,-2.947,-.4464;2.1428,-2.1298,-1.9631;3.6441,2.3423,-1.0826;4.2667,-1.6142,.4288;4.2335,.1529,.1891;4.3342,-.9349,-1.226;-.3922,.0271,.2964;1.8895,4.8384,1.9341;3.6822,4.4102,.2804;-.1834,4.1703,3.0256;.2971,-2.5421,.4959;-2.1353,.5073,1.9131;-2.053,2.5742,3.3037;-.1961,-2.2287,-2.5137;-1.7998,-2.0323,.9234;-2.3805,-2.8478,-3.2591;-4.2243,-2.1967,1.2912;-4.8199,-3.0094,-2.8853;-5.7525,-2.6882,-.6044;2.0797,-.8037,.6525; Optimization naftifine CONF13 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 14 12 12 12 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 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 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 2 0 0 0 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/G/naftifine/Pr/gaussian/water/CONF13/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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 6 8 44 3 23 24 4 7 5 9 10 12 13 25 26 11 27 28 29 30 14 31 11 32 33 15 34 16 35 15 36 37 17 38 18 19 20 39 21 40 22 41 22 42 43 1.5266 1.5268 1.4967 1.0244 1.5049 1.0873 1.0887 1.4349 1.3798 1.4345 1.4232 1.4202 1.4207 1.4924 1.0907 1.0901 1.4128 1.0844 1.0883 1.0876 1.0888 1.3762 1.0815 1.373 1.0848 1.0838 1.3747 1.0849 1.3385 1.0866 1.4139 1.0844 1.084 1.4692 1.0882 1.4068 1.4044 1.391 1.0837 1.3936 1.0851 1.3977 1.0843 1.3947 1.0843 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 8 1 1 1 3 3 23 2 2 4 3 3 5 4 4 10 1 1 1 13 13 25 3 3 11 1 1 1 28 28 29 4 4 14 5 5 11 7 7 10 5 5 15 6 6 16 9 9 15 12 12 14 13 13 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 8 44 8 44 44 3 23 24 23 24 24 4 7 7 5 9 9 10 12 12 13 25 26 25 26 26 11 27 27 28 29 30 29 30 30 14 31 31 11 32 32 10 33 33 15 34 34 16 35 35 15 36 36 14 37 37 17 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 111.7157 111.7597 107.5734 111.4045 106.8313 107.2493 112.2607 106.7279 105.7732 111.8536 111.5923 108.2982 121.0687 119.1995 119.7315 118.4771 123.5462 117.9758 119.6025 119.4123 120.9839 110.2458 105.7028 106.4687 111.5813 113.0915 109.3675 121.5023 119.2251 119.2724 108.4686 108.9108 108.2209 110.1057 110.6156 110.4571 121.1411 120.4229 118.4347 120.6747 118.6523 120.6723 120.0016 119.5151 120.483 120.9563 118.4535 120.59 123.488 115.4392 121.0153 120.6585 119.5155 119.8258 119.8525 120.311 119.8358 126.2532 118.3293 115.4145 122.5387 119.0231 118.411 120.6005 120.0789 119.3099 120.93 119.1892 119.8806 120.3791 119.64 119.9784 120.0522 119.8044 120.1428 119.6176 120.1471 120.2327 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 8 8 8 44 44 44 2 2 2 8 8 8 44 44 44 2 2 2 6 6 6 44 44 44 1 1 23 23 24 24 2 2 7 7 2 2 4 4 3 3 9 9 3 3 5 5 4 4 12 12 4 4 10 10 1 1 25 25 26 26 3 3 27 27 4 4 31 31 5 5 32 32 5 5 34 34 6 6 35 35 9 9 36 36 13 13 38 38 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 23 24 3 23 24 3 23 24 13 25 26 13 25 26 13 25 26 28 29 30 28 29 30 28 29 30 4 7 4 7 4 7 5 9 5 9 11 27 11 27 10 12 10 12 14 31 14 31 11 32 11 32 15 34 15 34 16 35 16 35 16 35 10 33 10 33 15 36 15 36 7 33 7 33 14 37 14 37 17 38 17 38 12 37 12 37 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43 155.9656 33.077 -82.109 -78.4476 158.6638 43.4778 39.025 -83.8636 160.9505 -72.8187 166.455 50.2023 161.3988 40.6725 -75.5801 44.5695 -76.1568 167.5906 173.4917 53.6559 -66.4584 -60.7502 179.414 59.2998 55.8244 -64.0114 175.8744 -80.9888 98.7988 38.9617 -141.2507 160.4636 -19.7488 178.619 -1.7195 -1.1674 178.4941 -179.0356 0.794 0.7549 -179.4155 0.7118 -179.7036 -178.9688 0.6158 179.845 -0.5896 -0.4919 179.0735 0.1759 179.891 -179.402 0.3131 -0.2399 179.924 179.3388 -0.4973 110.7899 -66.4732 -132.0736 50.6633 -8.2708 174.4661 0.1516 179.9666 -179.6779 0.1371 -0.0188 179.7855 -179.5926 0.2118 -0.6197 179.5671 179.671 -0.1423 -0.2798 -179.9481 179.5529 -0.1154 -175.0341 4.2979 2.0819 -178.5861 0.4152 -179.9149 -179.3885 0.2814 16.7464 -165.1799 -162.6026 15.4711 179.0258 0.2241 0.9408 -177.8609 -179.3058 0.8678 -1.152 179.0216 -0.1816 -179.61 178.6292 -0.7992 0.6005 -179.676 -179.5743 0.1491 -0.3914 -179.8027 179.035 -0.3762 0.1838 179.5946 -179.5386 -0.1279 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00240 0.00314 0.00399 0.00519 0.00641 0.00860 0.01375 0.01478 0.01595 0.01629 0.01687 0.01731 0.01741 0.01807 0.01843 0.01971 0.02186 0.02241 0.02324 0.02342 0.02389 0.02429 0.02472 0.02493 0.02554 0.02613 0.02733 0.02758 0.02790 0.02816 0.02857 0.02894 0.03147 0.03843 0.04347 0.04370 0.04465 0.04674 0.04732 0.04838 0.05370 0.06400 0.07633 0.08073 0.10707 0.10866 0.11112 0.11338 0.11692 0.11775 0.11795 0.12088 0.12111 0.12207 0.12430 0.12531 0.12584 0.12936 0.13162 0.13638 0.13852 0.16328 0.17080 0.17534 0.17775 0.18152 0.18525 0.18812 0.19025 0.19220 0.19376 0.19671 0.19771 0.19792 0.20230 0.20299 0.22318 0.22805 0.23767 0.24033 0.26518 0.27372 0.27515 0.28741 0.30087 0.31790 0.33110 0.33425 0.34011 0.34293 0.34552 0.34797 0.34827 0.34929 0.34965 0.35268 0.35412 0.35414 0.35520 0.35575 0.35602 0.35636 0.35663 0.35691 0.35777 0.35796 0.35820 0.35887 0.36208 0.36424 0.37739 0.39290 0.39976 0.40678 0.41709 0.42220 0.42737 0.45477 0.45836 0.47966 0.48438 0.49405 0.49876 0.50375 0.53208 0.60198 Angle between quadratic step and forces= 68.71 degrees. 1 2 0.00002161 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.88489 2.88526 2.82832 1.93584 2.84388 2.05462 2.05732 2.71149 2.60753 2.71082 2.68944 2.68372 2.68465 2.82019 2.06110 2.05995 2.66976 2.04928 2.05660 2.05519 2.05757 2.60060 2.04366 2.59459 2.05006 2.04799 2.59776 2.05015 2.52933 2.05332 2.67180 2.04922 2.04851 2.77640 2.05648 2.65840 2.65396 2.62857 2.04782 2.63350 2.05048 2.64124 2.04910 2.63565 2.04897 2.04874 1.94981 1.95057 1.87751 1.94438 1.86456 1.87185 1.95932 1.86275 1.84609 1.95221 1.94765 1.89016 2.11305 2.08042 2.08971 2.06782 2.15629 2.05907 2.08746 2.08414 2.11157 1.92415 1.84486 1.85823 1.94746 1.97382 1.90882 2.12061 2.08087 2.08170 1.89313 1.90085 1.88881 1.92171 1.93061 1.92784 2.11431 2.10178 2.06708 2.10617 2.07087 2.10613 2.09442 2.08593 2.10283 2.11109 2.06740 2.10469 2.15527 2.01479 2.11212 2.10589 2.08594 2.09135 2.09182 2.09982 2.09153 2.20353 2.06524 2.01436 2.13870 2.07734 2.06666 2.10488 2.09577 2.08235 2.11063 2.08024 2.09231 2.10101 2.08811 2.09402 2.09531 2.09098 2.09689 2.08772 2.09696 2.09846 2.72211 0.57730 -1.43307 -1.36917 2.76921 0.75883 0.68111 -1.46370 2.80912 -1.27093 2.90519 0.87620 2.81694 0.70987 -1.31912 0.77788 -1.32919 2.92501 3.02800 0.93647 -1.15992 -1.06029 3.13136 1.03498 0.97432 -1.11721 3.06959 -1.41352 1.72436 0.68001 -2.46529 2.80062 -0.34468 3.11749 -0.03001 -0.02038 3.11531 -3.12476 0.01386 0.01318 -3.13139 0.01242 -3.13642 -3.12359 0.01075 3.13889 -0.01029 -0.00858 3.12542 0.00307 3.13969 -3.13116 0.00547 -0.00419 3.14027 3.13005 -0.00868 1.93365 -1.16018 -2.30512 0.88424 -0.14435 3.04501 0.00265 3.14101 -3.13597 0.00239 -0.00033 3.13785 -3.13448 0.00370 -0.01082 3.13404 3.13585 -0.00248 -0.00488 -3.14069 3.13379 -0.00201 -3.05492 0.07501 0.03634 -3.11691 0.00725 -3.14011 -3.13092 0.00491 0.29228 -2.88293 -2.83795 0.27002 3.12459 0.00391 0.01642 -3.10426 -3.12948 0.01515 -0.02011 3.12452 -0.00317 -3.13479 3.11767 -0.01395 0.01048 -3.13594 -3.13416 0.00260 -0.00683 -3.13815 3.12475 -0.00657 0.00321 3.13452 -3.13354 -0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.88488 2.88528 2.82832 1.93584 2.84388 2.05462 2.05732 2.71149 2.60753 2.71082 2.68944 2.68372 2.68465 2.82019 2.06110 2.05995 2.66976 2.04928 2.05660 2.05519 2.05757 2.60060 2.04366 2.59459 2.05006 2.04799 2.59776 2.05015 2.52933 2.05332 2.67180 2.04921 2.04851 2.77640 2.05648 2.65840 2.65396 2.62857 2.04782 2.63350 2.05048 2.64124 2.04910 2.63565 2.04897 2.04874 1.94981 1.95058 1.87751 1.94437 1.86455 1.87186 1.95932 1.86276 1.84610 1.95221 1.94765 1.89016 2.11305 2.08042 2.08971 2.06782 2.15629 2.05907 2.08746 2.08414 2.11157 1.92415 1.84486 1.85823 1.94747 1.97382 1.90883 2.12062 2.08087 2.08169 1.89313 1.90086 1.88881 1.92171 1.93061 1.92784 2.11431 2.10178 2.06707 2.10617 2.07087 2.10613 2.09442 2.08593 2.10283 2.11109 2.06741 2.10469 2.15528 2.01479 2.11211 2.10589 2.08594 2.09136 2.09182 2.09982 2.09153 2.20354 2.06523 2.01436 2.13870 2.07735 2.06666 2.10488 2.09577 2.08235 2.11063 2.08024 2.09231 2.10101 2.08811 2.09402 2.09531 2.09098 2.09689 2.08772 2.09696 2.09846 2.72214 0.57732 -1.43305 -1.36915 2.76922 0.75885 0.68114 -1.46367 2.80914 -1.27092 2.90519 0.87620 2.81694 0.70987 -1.31912 0.77789 -1.32918 2.92501 3.02800 0.93647 -1.15992 -1.06029 3.13136 1.03498 0.97432 -1.11722 3.06958 -1.41354 1.72435 0.68000 -2.46530 2.80060 -0.34470 3.11749 -0.03002 -0.02038 3.11530 -3.12476 0.01386 0.01318 -3.13139 0.01243 -3.13642 -3.12359 0.01075 3.13889 -0.01029 -0.00859 3.12542 0.00307 3.13969 -3.13115 0.00546 -0.00419 3.14026 3.13005 -0.00868 1.93362 -1.16018 -2.30515 0.88423 -0.14437 3.04500 0.00264 3.14101 -3.13597 0.00239 -0.00033 3.13785 -3.13448 0.00370 -0.01082 3.13403 3.13585 -0.00248 -0.00489 -3.14069 3.13379 -0.00201 -3.05490 0.07503 0.03634 -3.11691 0.00725 -3.14011 -3.13092 0.00491 0.29228 -2.88293 -2.83794 0.27003 3.12459 0.00391 0.01642 -3.10426 -3.12947 0.01515 -0.02011 3.12452 -0.00317 -3.13478 3.11767 -0.01395 0.01048 -3.13594 -3.13416 0.00260 -0.00683 -3.13815 3.12475 -0.00657 0.00321 3.13452 -3.13354 -0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000000 0.000098 0.000022 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.066206e-10 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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 6 8 44 3 23 24 4 7 5 9 10 12 13 25 26 11 27 28 29 30 14 31 11 32 33 15 34 16 35 15 36 37 17 38 18 19 20 39 21 40 22 41 22 42 43 1.5266 1.5268 1.4967 1.0244 1.5049 1.0873 1.0887 1.4349 1.3798 1.4345 1.4232 1.4202 1.4207 1.4924 1.0907 1.0901 1.4128 1.0844 1.0883 1.0876 1.0888 1.3762 1.0815 1.373 1.0848 1.0838 1.3747 1.0849 1.3385 1.0866 1.4139 1.0844 1.084 1.4692 1.0882 1.4068 1.4044 1.391 1.0837 1.3936 1.0851 1.3977 1.0843 1.3947 1.0843 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 8 1 1 1 3 3 23 2 2 4 3 3 5 4 4 10 1 1 1 13 13 25 3 3 11 1 1 1 28 28 29 4 4 14 5 5 11 7 7 10 5 5 15 6 6 16 9 9 15 12 12 14 13 13 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 8 44 8 44 44 3 23 24 23 24 24 4 7 7 5 9 9 10 12 12 13 25 26 25 26 26 11 27 27 28 29 30 29 30 30 14 31 31 11 32 32 10 33 33 15 34 34 16 35 35 15 36 36 14 37 37 17 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 111.7157 111.7597 107.5734 111.4045 106.8313 107.2493 112.2607 106.7279 105.7732 111.8536 111.5923 108.2982 121.0687 119.1995 119.7315 118.4771 123.5462 117.9758 119.6025 119.4123 120.9839 110.2458 105.7028 106.4687 111.5813 113.0915 109.3675 121.5023 119.2251 119.2724 108.4686 108.9108 108.2209 110.1057 110.6156 110.4571 121.1411 120.4229 118.4347 120.6747 118.6523 120.6723 120.0016 119.5151 120.483 120.9563 118.4535 120.59 123.488 115.4392 121.0153 120.6585 119.5155 119.8258 119.8525 120.311 119.8358 126.2532 118.3293 115.4145 122.5387 119.0231 118.411 120.6005 120.0789 119.3099 120.93 119.1892 119.8806 120.3791 119.64 119.9784 120.0522 119.8044 120.1428 119.6176 120.1471 120.2327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 44 44 44 2 2 2 8 8 8 44 44 44 2 2 2 6 6 6 44 44 44 1 1 23 23 24 24 2 2 7 7 2 2 4 4 3 3 9 9 3 3 5 5 4 4 12 12 4 4 10 10 1 1 25 25 26 26 3 3 27 27 4 4 31 31 5 5 32 32 5 5 34 34 6 6 35 35 9 9 36 36 13 13 38 38 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 23 24 3 23 24 3 23 24 13 25 26 13 25 26 13 25 26 28 29 30 28 29 30 28 29 30 4 7 4 7 4 7 5 9 5 9 11 27 11 27 10 12 10 12 14 31 14 31 11 32 11 32 15 34 15 34 16 35 16 35 16 35 10 33 10 33 15 36 15 36 7 33 7 33 14 37 14 37 17 38 17 38 12 37 12 37 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 155.9656 33.077 -82.109 -78.4476 158.6638 43.4778 39.025 -83.8636 160.9505 -72.8187 166.455 50.2023 161.3988 40.6725 -75.5801 44.5695 -76.1568 167.5906 173.4917 53.6559 -66.4584 -60.7502 179.414 59.2998 55.8244 -64.0114 175.8744 -80.9888 98.7988 38.9617 -141.2507 160.4636 -19.7488 178.619 -1.7195 -1.1674 178.4941 -179.0356 0.794 0.7549 -179.4155 0.7118 -179.7036 -178.9688 0.6158 179.845 -0.5896 -0.4919 179.0735 0.1759 179.891 -179.402 0.3131 -0.2399 179.924 179.3388 -0.4973 110.7899 -66.4732 -132.0736 50.6633 -8.2708 174.4661 0.1516 179.9666 -179.6779 0.1371 -0.0188 179.7855 -179.5926 0.2118 -0.6197 179.5671 179.671 -0.1423 -0.2798 -179.9481 179.5529 -0.1154 -175.0341 4.2979 2.0819 -178.5861 0.4152 -179.9149 -179.3885 0.2814 16.7464 -165.1799 -162.6026 15.4711 179.0258 0.2241 0.9408 -177.8609 -179.3058 0.8678 -1.152 179.0216 -0.1816 -179.61 178.6292 -0.7992 0.6005 -179.676 -179.5743 0.1491 -0.3914 -179.8027 179.035 -0.3762 0.1838 179.5946 -179.5386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 968 638 77 77 1661.7162259259 44 44 44 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 -0.0454483844 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.526619 0.000000 2.517137 1.504917 0.000000 3.306968 2.559749 1.434858 0.000000 4.568357 3.858137 2.465656 1.434505 0.000000 1.526813 2.527167 3.826835 4.463446 5.829486 0.000000 3.400773 2.488942 1.379843 2.434455 2.803969 4.812833 0.000000 1.496682 2.502936 3.182343 4.210116 5.226033 2.497829 3.504088 0.000000 3.494094 2.999956 2.518179 1.423188 2.449218 4.241239 3.758570 4.724744 0.000000 5.094492 4.324522 2.820353 2.467258 1.420161 6.507507 2.412656 5.399388 3.750787 0.000000 4.631126 3.804784 2.436631 2.830013 2.427242 6.091131 1.412778 4.674534 4.251792 1.373000 0.000000 5.616927 5.024655 3.765058 2.465300 1.420658 6.738247 4.224601 6.396561 2.799894 2.472327 3.726655 0.000000 2.476967 3.098545 4.210834 4.407698 5.794587 1.492381 5.444644 3.782307 3.719645 6.746863 6.606239 6.441386 0.000000 4.765954 4.375998 3.769162 2.438250 2.809231 5.414552 4.871948 5.967778 1.376180 4.229318 5.066997 2.413222 4.671036 0.000000 5.702064 5.234514 4.267174 2.833131 2.432515 6.571900 5.066637 6.711134 2.424291 3.730360 4.859532 1.374675 5.983600 1.413857 0.000000 3.470831 3.595433 4.734433 4.869085 6.267226 2.494589 5.999652 4.826813 4.044879 7.275876 7.166960 6.843790 1.338463 4.902984 6.281324 0.000000 4.716644 4.708500 5.598744 5.395864 6.678136 3.882830 6.935066 6.145287 4.281666 7.849061 7.959217 6.978840 2.505159 4.765569 6.169773 1.469206 0.000000 5.103845 5.184212 5.777649 5.244641 6.366748 4.512064 7.156442 6.554143 3.925144 7.667135 8.003071 6.404247 3.037178 4.031867 5.403033 2.522087 1.406765 0.000000 5.879847 5.700304 6.635877 6.484625 7.739495 4.962041 7.921582 7.274283 5.410265 8.882504 8.961674 8.019061 3.727169 5.830558 7.191097 2.476509 1.404417 2.414831 0.000000 6.466089 6.451387 6.920019 6.224448 7.193316 5.899639 8.288879 7.924107 4.838163 8.552695 9.026813 7.001596 4.421103 4.604253 5.842344 3.791102 2.430229 1.390981 2.783385 0.000000 7.098418 6.877717 7.655840 7.304295 8.436791 6.253990 8.962500 8.532864 6.109351 9.661608 9.891222 8.507534 4.924210 6.243775 7.530244 3.765577 2.434423 2.790459 1.393589 2.413627 0.000000 7.353865 7.207035 7.785571 7.194731 8.195685 6.653455 9.132108 8.822462 5.868719 9.516018 9.925576 8.049356 5.207946 5.711760 6.925016 4.282528 2.813938 2.419660 2.415386 1.397687 1.394725 0.000000 2.113807 1.087257 2.159867 2.761014 4.154016 2.530327 3.322028 3.383181 2.741278 4.857681 4.535969 5.132760 2.621342 4.059952 5.102666 2.765478 3.763778 4.334678 4.676362 5.559510 5.835021 6.215474 0.000000 2.102232 1.088688 2.157745 3.446991 4.610837 2.898568 2.613451 2.562879 4.033526 4.815416 4.018482 5.876091 3.754487 5.405624 6.204724 4.134268 5.355726 6.022964 6.192222 7.291605 7.436926 7.924924 1.763698 0.000000 2.102894 3.421483 4.602856 5.228442 6.518033 1.090688 5.475061 2.536388 5.026243 7.146043 6.708713 7.400614 2.148075 6.119821 7.236885 3.274116 4.582773 5.111237 5.675436 6.480390 6.936776 7.285402 3.583916 3.723838 0.000000 2.112601 2.640007 4.113480 4.958146 6.341585 1.090077 4.968100 2.825451 4.851520 6.908508 6.337579 7.349449 2.165997 6.097255 7.253023 2.665219 4.134303 5.031370 4.970752 6.382285 6.338529 6.946878 2.578363 2.619870 1.779446 0.000000 3.503259 2.668922 2.130991 3.416943 3.888332 4.830008 1.084434 3.278689 4.643071 3.387142 2.161061 5.308978 5.700391 5.843818 6.128712 6.254323 7.338733 7.729572 8.263745 8.926652 9.397737 9.701375 3.597526 2.352480 5.431059 4.798863 0.000000 2.111031 3.432140 4.072855 4.904268 5.874414 2.721359 4.443096 1.088304 5.264200 6.111096 5.494284 6.927098 3.956433 6.396097 7.153505 5.152179 6.438641 6.756273 7.626538 8.123413 8.863303 9.086075 4.196334 3.603139 2.315151 3.240071 4.280853 0.000000 2.116112 2.678152 2.822780 3.871789 4.648406 3.434345 2.798588 1.087560 4.669981 4.601468 3.805880 5.881632 4.568094 5.867328 6.396928 5.578929 6.813809 7.108146 7.967263 8.436769 9.175938 9.388428 3.712472 2.751674 3.566513 3.770089 2.599685 1.783513 0.000000 2.108243 2.771875 3.684852 4.895573 5.951520 2.705924 3.858421 1.088819 5.439010 6.025142 5.128515 7.197458 4.142022 6.750996 7.539434 5.012004 6.423612 7.036852 7.410329 8.417232 8.735594 9.185507 3.591014 2.398738 2.775713 2.602499 3.352175 1.790077 1.787750 0.000000 3.025843 2.669410 2.776269 2.180315 3.438976 3.432097 4.143794 4.435367 1.081460 4.639568 4.916656 3.880819 2.723061 2.116775 3.394076 2.965639 3.269571 3.088272 4.447479 4.174380 5.264513 5.155986 2.138111 3.699590 4.275423 4.022862 4.853232 4.941325 4.628662 5.057820 0.000000 6.141796 5.409317 3.905171 3.442922 2.161299 7.564215 3.403307 6.380139 4.608447 1.084845 2.140486 2.684898 7.772004 4.845788 4.055029 8.299239 8.799370 8.527468 9.823136 9.327977 10.529784 10.306316 5.925310 5.879754 8.171063 7.987926 4.290535 7.039314 5.522039 7.020899 5.571086 0.000000 5.440690 4.651895 3.407242 3.913594 3.413766 6.911299 2.163113 5.248466 5.335487 2.137594 1.083750 4.607216 7.551568 6.125743 5.825180 8.126789 8.976217 9.067334 9.951951 10.101799 10.907401 10.980912 5.445809 4.676801 7.473508 7.083396 2.476942 6.054491 4.293875 5.591493 5.984391 2.476179 0.000000 6.574054 5.975088 4.622975 3.440275 2.159612 7.759604 4.839870 7.230082 3.884745 2.681657 4.049744 1.084895 7.511275 3.403819 2.141173 7.928296 8.044215 7.429609 9.061780 7.951922 9.498404 8.990902 6.149154 6.763059 8.389964 8.365918 5.904929 7.746392 6.610160 8.034141 4.965697 2.436184 4.747267 0.000000 2.842563 3.642889 4.470512 4.394812 5.671112 2.191106 5.735605 4.091519 3.549322 6.723023 6.753984 6.141621 1.086571 4.277692 5.567045 2.114441 2.779014 2.790095 4.138217 4.128281 5.139088 5.139135 3.278635 4.462890 2.510144 3.102099 6.127929 4.077182 4.780391 4.673934 2.667484 7.686058 7.735619 7.189300 0.000000 5.263186 5.004554 4.645825 3.417125 3.893605 5.638990 5.839725 6.565848 2.130775 5.313661 6.127063 3.392038 4.642229 1.084398 2.167951 4.734045 4.301577 3.335360 5.312705 3.692798 5.547378 4.848226 4.519491 6.045199 6.309509 6.346682 6.763289 6.905716 6.607469 7.333960 2.425375 5.912486 7.193108 4.297039 4.150137 0.000000 6.705150 6.291789 5.351195 3.917080 3.417054 7.499167 6.124453 7.726577 3.400094 4.607592 5.822878 2.137522 6.796515 2.167749 1.084023 7.041814 6.751217 5.825124 7.711854 6.036954 7.876107 7.109890 6.104965 7.273132 8.129384 8.214065 7.193739 8.108386 7.421810 8.580653 4.276672 4.748253 6.738207 2.473867 6.291515 2.492521 0.000000 3.702899 3.603642 4.892097 5.262951 6.678728 2.694864 6.037536 4.931514 4.642134 7.556602 7.289412 7.390819 2.087617 5.622204 6.953346 1.088241 2.171444 3.442242 2.645645 4.588998 4.031289 4.829943 2.755703 3.866738 3.541508 2.404935 6.139219 5.380846 5.709566 4.884232 3.608821 8.606743 8.180678 8.463478 3.065825 5.553568 7.769027 0.000000 4.568111 4.810638 5.263898 4.641479 5.713273 4.172012 6.634534 5.972743 3.313965 7.025250 7.414075 5.726221 2.772467 3.386081 4.741134 2.756597 2.163651 1.083658 3.402164 2.141247 3.873818 3.396014 4.129431 5.753628 4.686939 4.887276 7.266175 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8.061316 8.153147 0.000000 C21H22N(1+) 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 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:-.9894,-2.3087,-.6373;-1.2437,-1.6505,.7164;-2.2908,-.5724,.6384;-1.9637,.7454,.1744;-3.0114,1.7219,.0941;.4008,-2.9359,-.7083;-3.5856,-.863,1.0164;-2.055,-3.3023,-.98;-.6508,1.142,-.2057;-4.3302,1.3697,.4859;-4.611,.1061,.9437;-2.711,3.0311,-.3686;1.4425,-1.8723,-.812;-.3931,2.4197,-.6472;-1.4315,3.3753,-.735;2.3092,-1.5893,.1679;3.288,-.4937,.1725;3.204,.5997,-.7086;4.3276,-.5127,1.1166;4.1421,1.6254,-.6557;5.2693,.5134,1.1659;5.1811,1.5856,.2783;-.288,-1.2623,1.06;-1.546,-2.455,1.3846;.3913,-3.5757,-1.5916;.5073,-3.5531,.1839;-3.8217,-1.8589,1.3748;-1.8868,-3.6512,-1.9971;-3.0257,-2.8174,-.9069;-1.9887,-4.1294,-.2751;.1715,.4421,-.1464;-5.1104,2.1207,.4206;-5.6172,-.1572,1.2484;-3.5154,3.7569,-.4243;1.4299,-1.2948,-1.7323;.6179,2.6946,-.9269;-1.2138,4.3776,-1.0858;2.2994,-2.2106,1.0613;2.3928,.6592,-1.4246;4.3948,-1.3421,1.813;4.0588,2.464,-1.3381;6.0675,.4776,1.8989;5.9083,2.3887,.3184;-1.0197,-1.5731,-1.3496; 0.4199120 0.1758259 0.1344617 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= 616 RedAO= T EigKep= 1.30D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 8.25D-07 NBFU= 611 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= 638 638 638 638 638 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -868.357539798800 -868.357539799 1 8.642087492040e+02 -5.316227282882e+03 1.921978039852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830323698 LenY= 2829916016 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13610 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 790000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.11D-14 1.00D-09 XBig12= 3.97D+02 8.30D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.11D-14 1.00D-09 XBig12= 4.98D+01 1.04D+00. 132 vectors produced by pass 2 Test12= 4.11D-14 1.00D-09 XBig12= 4.48D-01 7.76D-02. 132 vectors produced by pass 3 Test12= 4.11D-14 1.00D-09 XBig12= 1.62D-03 2.60D-03. 132 vectors produced by pass 4 Test12= 4.11D-14 1.00D-09 XBig12= 2.76D-06 1.10D-04. 118 vectors produced by pass 5 Test12= 4.11D-14 1.00D-09 XBig12= 3.89D-09 3.90D-06. 32 vectors produced by pass 6 Test12= 4.11D-14 1.00D-09 XBig12= 4.67D-12 1.93D-07. 3 vectors produced by pass 7 Test12= 4.11D-14 1.00D-09 XBig12= 5.42D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.28D-15 Solved reduced A of dimension 813 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 388.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.084 69.045 428.616 6.970 -46.276 286.138 467.129 68.200 448.640 8.830 -54.392 306.634 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT62713.200S 2024-11-21T19:13:08.000 -14.43144 -10.22746 -10.22707 -10.21300 -10.19757 -10.19698 -10.19276 -10.19155 -10.18806 -10.18388 -10.18345 -10.18232 -10.18017 -10.18007 -10.17990 -10.17946 -10.17902 -10.17893 -10.17861 -10.17843 -10.17793 -10.17758 -1.00715 -0.88702 -0.86825 -0.83506 -0.81614 -0.79927 -0.76537 -0.75274 -0.75087 -0.74896 -0.72096 -0.70530 -0.67125 -0.63184 -0.62544 -0.62268 -0.60821 -0.59950 -0.56978 -0.53807 -0.52808 -0.52545 -0.51563 -0.50777 -0.50030 -0.49240 -0.46918 -0.46804 -0.45632 -0.44505 -0.43921 -0.43050 -0.42741 -0.42552 -0.42110 -0.41117 -0.40841 -0.40560 -0.40134 -0.39495 -0.39132 -0.38308 -0.37664 -0.37168 -0.35022 -0.34567 -0.34389 -0.34083 -0.33731 -0.30976 -0.29658 -0.26368 -0.25812 -0.23935 -0.23055 -0.05972 -0.05482 -0.02876 -0.01992 -0.00176 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2.36374 2.38476 2.39333 2.40183 2.40625 2.41446 2.42832 2.43169 2.44348 2.44398 2.45264 2.45995 2.48793 2.49761 2.52009 2.53397 2.53974 2.55233 2.55734 2.57288 2.59910 2.61400 2.62771 2.63109 2.64567 2.65662 2.65794 2.67456 2.68072 2.68188 2.69879 2.70148 2.70301 2.70762 2.72031 2.72474 2.73169 2.73710 2.73971 2.74724 2.74979 2.75801 2.76412 2.76763 2.77521 2.77891 2.78064 2.80310 2.80436 2.81214 2.81808 2.81983 2.82580 2.83353 2.84092 2.84319 2.85180 2.85513 2.86438 2.87272 2.88380 2.90968 2.91481 2.92571 2.92893 2.93919 2.94140 2.95839 2.97029 2.97268 2.97919 3.00361 3.04889 3.05477 3.07250 3.07518 3.09394 3.10250 3.12159 3.13858 3.18805 3.20198 3.21690 3.23543 3.27392 3.28278 3.32672 3.35232 3.36204 3.38664 3.39599 3.40500 3.41482 3.48282 3.49978 3.51749 3.52785 3.53421 3.55044 3.55680 3.58802 3.59423 3.62442 3.63241 3.64335 3.68103 3.69708 3.78446 3.80555 3.82170 3.83692 3.87913 3.92597 4.00359 4.03913 4.04345 4.05004 4.06899 4.12850 4.15261 4.16925 4.23370 4.24500 4.31804 4.43443 4.51574 4.68093 4.69746 4.74143 4.82813 4.83719 4.84301 23.55304 23.61709 23.80962 23.81809 23.88851 23.90134 23.92397 23.93608 23.95784 23.96329 23.96972 23.97694 24.00059 24.05879 24.09822 24.11401 24.12517 24.18437 24.18790 24.19629 24.24925 35.46213 1-A. Mulliken charges: 1 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.180573 -0.665719 0.391992 -0.110813 0.134925 -0.663167 -0.062123 -0.338413 0.056877 -0.214078 -0.444192 0.185660 -0.271684 -0.239875 -0.659445 0.061406 0.701204 -0.325133 -0.170740 -0.333997 -0.201944 -0.297317 0.241274 0.234386 0.219583 0.232487 0.167395 0.197929 0.203100 0.206421 0.216313 0.164530 0.169041 0.162177 0.190602 0.179602 0.166792 0.167708 0.161117 0.161612 0.166319 0.166463 0.166401 0.344750 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N C C C C C C C C C C C C C C C C C C C C C 0.525323 -0.190059 0.391992 -0.110813 0.134925 -0.211097 0.105272 0.269036 0.273190 -0.049548 -0.275151 0.347837 -0.081082 -0.060274 -0.492653 0.229114 0.701204 -0.164016 -0.009128 -0.167678 -0.035481 -0.130916 1.00000 -1.70919272e+00 -3.98499199e+00 -9.73552464e-01 4.52084224e+02 6.90445639e+01 4.28615673e+02 6.97047086e+00 -4.62763471e+01 2.86138011e+02 -11.0776 0.0004 0.0007 0.0007 11.1760 12.1145 19.0692 30.8085 39.2433 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9519 30.6063 39.0236 58.1238 73.8894 75.7781 104.3840 163.5857 174.0054 185.8297 223.6903 243.0978 273.2581 287.4660 296.6274 328.7304 378.1293 415.0654 415.4122 424.2905 444.6269 465.0490 481.4184 499.2481 515.3554 521.5798 536.1105 566.5559 615.1822 631.5684 634.2406 657.6001 704.8553 727.4108 749.5133 760.6278 785.2238 803.1957 811.4825 834.6369 843.9703 858.5124 864.0160 888.5707 889.0722 919.1836 939.4451 944.2625 946.1010 980.2807 985.9664 998.2676 1004.5862 1007.7084 1011.5132 1013.0804 1015.4508 1037.8393 1044.8024 1054.0005 1071.9554 1088.2070 1101.0967 1108.0410 1150.0590 1166.3162 1176.6539 1188.5594 1192.1966 1194.9847 1199.1673 1230.9859 1235.7682 1250.8520 1266.4230 1293.1755 1311.1304 1321.7486 1340.7214 1350.9787 1368.9354 1381.5979 1388.3450 1394.4234 1406.6878 1424.5682 1427.8718 1446.3617 1460.6353 1469.7009 1472.7572 1481.8213 1489.0172 1491.8032 1495.7209 1506.9992 1519.5175 1546.3499 1609.1339 1613.0115 1634.1245 1634.9606 1659.1391 1707.0425 3077.8130 3081.3719 3106.0200 3134.2956 3137.0820 3155.6016 3157.9156 3165.0936 3167.1993 3169.2377 3170.7122 3173.3861 3175.2248 3176.0040 3177.2070 3179.2352 3187.2739 3190.2767 3192.8382 3194.3998 3214.4437 3438.5846 5.6457 4.8012 3.7663 4.1124 4.1995 3.5349 4.1533 3.3925 3.4422 3.5973 2.6237 1.8359 2.9889 1.6921 4.5810 2.7162 2.7945 2.9008 3.0765 3.7620 3.0963 2.3880 3.2563 2.9184 5.4205 4.9113 3.6922 3.7455 4.2270 6.3972 4.3841 3.9785 1.8347 4.2369 1.2854 1.7303 2.5794 4.7123 1.6516 3.1758 2.3884 1.2855 2.2807 3.2114 1.9530 2.4928 2.2914 1.4559 1.4908 1.8974 1.3623 1.3804 1.3395 1.4457 1.3396 2.5443 1.3042 3.3096 2.2308 2.3612 2.1938 2.3552 1.9438 1.8064 1.5081 1.3054 1.0959 1.1786 1.4870 1.3874 1.1305 1.9749 2.2429 1.3538 1.7143 1.8651 2.1239 1.6957 1.2995 1.7723 1.3209 3.5835 1.3684 2.7204 1.3449 1.8441 1.2350 1.1576 1.2031 2.0665 2.1246 1.0742 2.1359 1.0993 1.0836 1.1340 2.2232 3.0287 5.2933 6.9913 4.9854 5.5632 5.8570 5.4743 1.0381 1.0509 1.0606 1.0924 1.1052 1.0916 1.1073 1.0870 1.0874 1.0878 1.0882 1.1082 1.0947 1.0917 1.1047 1.0916 1.0941 1.0964 1.0969 1.0981 1.0915 1.0771 0.0010 0.0026 0.0034 0.0082 0.0135 0.0120 0.0267 0.0535 0.0614 0.0732 0.0773 0.0639 0.1315 0.0824 0.2375 0.1729 0.2354 0.2944 0.3128 0.3990 0.3607 0.3043 0.4447 0.4286 0.8482 0.7872 0.6252 0.7083 0.9425 1.5034 1.0391 1.0137 0.5371 1.3209 0.4254 0.5898 0.9370 1.7911 0.6408 1.3034 1.0023 0.5583 1.0031 1.4939 0.9096 1.2409 1.1915 0.7648 0.7862 1.0743 0.7803 0.8105 0.7965 0.8650 0.8076 1.5385 0.7923 2.1003 1.4347 1.5455 1.4852 1.6433 1.3885 1.3067 1.1752 1.0462 0.8940 0.9810 1.2452 1.1673 0.9579 1.7632 2.0180 1.2480 1.6199 1.8376 2.1512 1.7454 1.3763 1.9058 1.4584 4.0301 1.5540 3.1165 1.5679 2.2050 1.4835 1.4268 1.5123 2.6299 2.7151 1.3897 2.7901 1.4414 1.4283 1.5174 3.0244 4.2669 8.0753 10.7173 7.8437 8.7617 9.4992 9.3987 5.7938 5.8792 6.0287 6.3230 6.4085 6.4045 6.5063 6.4159 6.4268 6.4374 6.4455 6.5755 6.5025 6.4879 6.5704 6.5008 6.5488 6.5745 6.5884 6.6021 6.6448 7.5036 0.6082 0.4702 0.1918 0.6272 0.7729 3.2553 1.4135 1.5689 6.3107 2.5314 3.3002 0.7504 4.1869 2.7920 7.6116 4.3273 6.2855 0.3691 4.9207 8.2572 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oldchk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/G/naftifine/P #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 naftifine CONF13 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 14 12 12 12 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 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 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 2 0 0 0 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 968 638 77 77 1661.7162259259 44 44 44 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 -0.0454483844 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.526619 0.000000 2.517137 1.504917 0.000000 3.306968 2.559749 1.434858 0.000000 4.568357 3.858137 2.465656 1.434505 0.000000 1.526813 2.527167 3.826835 4.463446 5.829486 0.000000 3.400773 2.488942 1.379843 2.434455 2.803969 4.812833 0.000000 1.496682 2.502936 3.182343 4.210116 5.226033 2.497829 3.504088 0.000000 3.494094 2.999956 2.518179 1.423188 2.449218 4.241239 3.758570 4.724744 0.000000 5.094492 4.324522 2.820353 2.467258 1.420161 6.507507 2.412656 5.399388 3.750787 0.000000 4.631126 3.804784 2.436631 2.830013 2.427242 6.091131 1.412778 4.674534 4.251792 1.373000 0.000000 5.616927 5.024655 3.765058 2.465300 1.420658 6.738247 4.224601 6.396561 2.799894 2.472327 3.726655 0.000000 2.476967 3.098545 4.210834 4.407698 5.794587 1.492381 5.444644 3.782307 3.719645 6.746863 6.606239 6.441386 0.000000 4.765954 4.375998 3.769162 2.438250 2.809231 5.414552 4.871948 5.967778 1.376180 4.229318 5.066997 2.413222 4.671036 0.000000 5.702064 5.234514 4.267174 2.833131 2.432515 6.571900 5.066637 6.711134 2.424291 3.730360 4.859532 1.374675 5.983600 1.413857 0.000000 3.470831 3.595433 4.734433 4.869085 6.267226 2.494589 5.999652 4.826813 4.044879 7.275876 7.166960 6.843790 1.338463 4.902984 6.281324 0.000000 4.716644 4.708500 5.598744 5.395864 6.678136 3.882830 6.935066 6.145287 4.281666 7.849061 7.959217 6.978840 2.505159 4.765569 6.169773 1.469206 0.000000 5.103845 5.184212 5.777649 5.244641 6.366748 4.512064 7.156442 6.554143 3.925144 7.667135 8.003071 6.404247 3.037178 4.031867 5.403033 2.522087 1.406765 0.000000 5.879847 5.700304 6.635877 6.484625 7.739495 4.962041 7.921582 7.274283 5.410265 8.882504 8.961674 8.019061 3.727169 5.830558 7.191097 2.476509 1.404417 2.414831 0.000000 6.466089 6.451387 6.920019 6.224448 7.193316 5.899639 8.288879 7.924107 4.838163 8.552695 9.026813 7.001596 4.421103 4.604253 5.842344 3.791102 2.430229 1.390981 2.783385 0.000000 7.098418 6.877717 7.655840 7.304295 8.436791 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2.640007 4.113480 4.958146 6.341585 1.090077 4.968100 2.825451 4.851520 6.908508 6.337579 7.349449 2.165997 6.097255 7.253023 2.665219 4.134303 5.031370 4.970752 6.382285 6.338529 6.946878 2.578363 2.619870 1.779446 0.000000 3.503259 2.668922 2.130991 3.416943 3.888332 4.830008 1.084434 3.278689 4.643071 3.387142 2.161061 5.308978 5.700391 5.843818 6.128712 6.254323 7.338733 7.729572 8.263745 8.926652 9.397737 9.701375 3.597526 2.352480 5.431059 4.798863 0.000000 2.111031 3.432140 4.072855 4.904268 5.874414 2.721359 4.443096 1.088304 5.264200 6.111096 5.494284 6.927098 3.956433 6.396097 7.153505 5.152179 6.438641 6.756273 7.626538 8.123413 8.863303 9.086075 4.196334 3.603139 2.315151 3.240071 4.280853 0.000000 2.116112 2.678152 2.822780 3.871789 4.648406 3.434345 2.798588 1.087560 4.669981 4.601468 3.805880 5.881632 4.568094 5.867328 6.396928 5.578929 6.813809 7.108146 7.967263 8.436769 9.175938 9.388428 3.712472 2.751674 3.566513 3.770089 2.599685 1.783513 0.000000 2.108243 2.771875 3.684852 4.895573 5.951520 2.705924 3.858421 1.088819 5.439010 6.025142 5.128515 7.197458 4.142022 6.750996 7.539434 5.012004 6.423612 7.036852 7.410329 8.417232 8.735594 9.185507 3.591014 2.398738 2.775713 2.602499 3.352175 1.790077 1.787750 0.000000 3.025843 2.669410 2.776269 2.180315 3.438976 3.432097 4.143794 4.435367 1.081460 4.639568 4.916656 3.880819 2.723061 2.116775 3.394076 2.965639 3.269571 3.088272 4.447479 4.174380 5.264513 5.155986 2.138111 3.699590 4.275423 4.022862 4.853232 4.941325 4.628662 5.057820 0.000000 6.141796 5.409317 3.905171 3.442922 2.161299 7.564215 3.403307 6.380139 4.608447 1.084845 2.140486 2.684898 7.772004 4.845788 4.055029 8.299239 8.799370 8.527468 9.823136 9.327977 10.529784 10.306316 5.925310 5.879754 8.171063 7.987926 4.290535 7.039314 5.522039 7.020899 5.571086 0.000000 5.440690 4.651895 3.407242 3.913594 3.413766 6.911299 2.163113 5.248466 5.335487 2.137594 1.083750 4.607216 7.551568 6.125743 5.825180 8.126789 8.976217 9.067334 9.951951 10.101799 10.907401 10.980912 5.445809 4.676801 7.473508 7.083396 2.476942 6.054491 4.293875 5.591493 5.984391 2.476179 0.000000 6.574054 5.975088 4.622975 3.440275 2.159612 7.759604 4.839870 7.230082 3.884745 2.681657 4.049744 1.084895 7.511275 3.403819 2.141173 7.928296 8.044215 7.429609 9.061780 7.951922 9.498404 8.990902 6.149154 6.763059 8.389964 8.365918 5.904929 7.746392 6.610160 8.034141 4.965697 2.436184 4.747267 0.000000 2.842563 3.642889 4.470512 4.394812 5.671112 2.191106 5.735605 4.091519 3.549322 6.723023 6.753984 6.141621 1.086571 4.277692 5.567045 2.114441 2.779014 2.790095 4.138217 4.128281 5.139088 5.139135 3.278635 4.462890 2.510144 3.102099 6.127929 4.077182 4.780391 4.673934 2.667484 7.686058 7.735619 7.189300 0.000000 5.263186 5.004554 4.645825 3.417125 3.893605 5.638990 5.839725 6.565848 2.130775 5.313661 6.127063 3.392038 4.642229 1.084398 2.167951 4.734045 4.301577 3.335360 5.312705 3.692798 5.547378 4.848226 4.519491 6.045199 6.309509 6.346682 6.763289 6.905716 6.607469 7.333960 2.425375 5.912486 7.193108 4.297039 4.150137 0.000000 6.705150 6.291789 5.351195 3.917080 3.417054 7.499167 6.124453 7.726577 3.400094 4.607592 5.822878 2.137522 6.796515 2.167749 1.084023 7.041814 6.751217 5.825124 7.711854 6.036954 7.876107 7.109890 6.104965 7.273132 8.129384 8.214065 7.193739 8.108386 7.421810 8.580653 4.276672 4.748253 6.738207 2.473867 6.291515 2.492521 0.000000 3.702899 3.603642 4.892097 5.262951 6.678728 2.694864 6.037536 4.931514 4.642134 7.556602 7.289412 7.390819 2.087617 5.622204 6.953346 1.088241 2.171444 3.442242 2.645645 4.588998 4.031289 4.829943 2.755703 3.866738 3.541508 2.404935 6.139219 5.380846 5.709566 4.884232 3.608821 8.606743 8.180678 8.463478 3.065825 5.553568 7.769027 0.000000 4.568111 4.810638 5.263898 4.641479 5.713273 4.172012 6.634534 5.972743 3.313965 7.025250 7.414075 5.726221 2.772467 3.386081 4.741134 2.756597 2.163651 1.083658 3.402164 2.141247 3.873818 3.396014 4.129431 5.753628 4.686939 4.887276 7.266175 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8.061316 8.153147 0.000000 C21H22N(1+) 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 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:-.9894,-2.3087,-.6373;-1.2437,-1.6505,.7164;-2.2908,-.5724,.6384;-1.9637,.7454,.1744;-3.0114,1.7219,.0941;.4008,-2.9359,-.7083;-3.5856,-.863,1.0164;-2.055,-3.3023,-.98;-.6508,1.142,-.2057;-4.3302,1.3697,.4859;-4.611,.1061,.9437;-2.711,3.0311,-.3686;1.4425,-1.8723,-.812;-.3931,2.4197,-.6472;-1.4315,3.3753,-.735;2.3092,-1.5893,.1679;3.288,-.4937,.1725;3.204,.5997,-.7086;4.3276,-.5127,1.1166;4.1421,1.6254,-.6557;5.2693,.5134,1.1659;5.1811,1.5856,.2783;-.288,-1.2623,1.06;-1.546,-2.455,1.3846;.3913,-3.5757,-1.5916;.5073,-3.5531,.1839;-3.8217,-1.8589,1.3748;-1.8868,-3.6512,-1.9971;-3.0257,-2.8174,-.9069;-1.9887,-4.1294,-.2751;.1715,.4421,-.1464;-5.1104,2.1207,.4206;-5.6172,-.1572,1.2484;-3.5154,3.7569,-.4243;1.4299,-1.2948,-1.7323;.6179,2.6946,-.9269;-1.2138,4.3776,-1.0858;2.2994,-2.2106,1.0613;2.3928,.6592,-1.4246;4.3948,-1.3421,1.813;4.0588,2.464,-1.3381;6.0675,.4776,1.8989;5.9083,2.3887,.3184;-1.0197,-1.5731,-1.3496; 0.4199120 0.1758259 0.1344617 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= 616 RedAO= T EigKep= 1.30D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 8.25D-07 NBFU= 611 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= 638 638 638 638 638 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -868.357539798863 -868.357539799 1 8.642087487111e+02 -5.316227283972e+03 1.921978041435e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830323698 LenY= 2829916016 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. 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1.51349 1.51973 1.52692 1.53072 1.53233 1.53689 1.54185 1.55851 1.56670 1.57064 1.57160 1.57691 1.58209 1.59104 1.59751 1.59833 1.61061 1.62159 1.63161 1.63569 1.64631 1.64780 1.65634 1.66672 1.67087 1.67625 1.69045 1.69360 1.70554 1.72053 1.72690 1.73868 1.74171 1.74742 1.75252 1.75418 1.76779 1.77557 1.77900 1.78170 1.79309 1.80216 1.80593 1.81627 1.82508 1.82800 1.83642 1.85174 1.86504 1.87332 1.88832 1.89046 1.89621 1.90773 1.91144 1.91296 1.92034 1.92800 1.92829 1.93464 1.94683 1.95167 1.95354 1.96029 1.96618 1.96764 1.98017 1.98590 2.00031 2.00299 2.01187 2.01806 2.02060 2.03360 2.04172 2.06429 2.08258 2.08766 2.09016 2.09243 2.11158 2.11922 2.14046 2.14274 2.16194 2.17857 2.18655 2.18859 2.19629 2.19966 2.22593 2.23727 2.24779 2.26748 2.26979 2.28126 2.29448 2.31786 2.33866 2.34857 2.36374 2.38476 2.39333 2.40183 2.40625 2.41446 2.42832 2.43169 2.44348 2.44398 2.45264 2.45995 2.48793 2.49761 2.52009 2.53397 2.53974 2.55233 2.55734 2.57288 2.59910 2.61400 2.62771 2.63109 2.64567 2.65662 2.65794 2.67456 2.68072 2.68188 2.69879 2.70148 2.70301 2.70762 2.72031 2.72474 2.73169 2.73710 2.73971 2.74724 2.74979 2.75801 2.76412 2.76763 2.77521 2.77891 2.78064 2.80310 2.80436 2.81214 2.81808 2.81983 2.82580 2.83353 2.84092 2.84319 2.85180 2.85513 2.86438 2.87272 2.88380 2.90968 2.91481 2.92571 2.92893 2.93919 2.94140 2.95839 2.97029 2.97268 2.97919 3.00361 3.04889 3.05477 3.07250 3.07518 3.09394 3.10250 3.12159 3.13858 3.18805 3.20198 3.21690 3.23543 3.27392 3.28278 3.32672 3.35232 3.36204 3.38664 3.39599 3.40500 3.41482 3.48282 3.49978 3.51749 3.52785 3.53421 3.55044 3.55680 3.58802 3.59423 3.62442 3.63241 3.64335 3.68103 3.69708 3.78446 3.80555 3.82170 3.83692 3.87913 3.92597 4.00359 4.03913 4.04345 4.05004 4.06899 4.12850 4.15261 4.16925 4.23370 4.24500 4.31804 4.43443 4.51574 4.68093 4.69746 4.74143 4.82813 4.83719 4.84301 23.55304 23.61709 23.80962 23.81809 23.88851 23.90134 23.92397 23.93608 23.95784 23.96329 23.96972 23.97694 24.00059 24.05879 24.09822 24.11401 24.12517 24.18437 24.18790 24.19629 24.24925 35.46213 1-A. Mulliken charges: 1 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.180573 -0.665719 0.391992 -0.110812 0.134926 -0.663167 -0.062123 -0.338413 0.056877 -0.214078 -0.444192 0.185660 -0.271684 -0.239875 -0.659445 0.061406 0.701204 -0.325134 -0.170740 -0.333997 -0.201943 -0.297317 0.241274 0.234386 0.219583 0.232487 0.167395 0.197929 0.203100 0.206421 0.216313 0.164530 0.169041 0.162177 0.190602 0.179602 0.166792 0.167708 0.161117 0.161612 0.166319 0.166463 0.166401 0.344750 1.00000 -4.3443 -10.1288 -2.4745 11.2956 -101.9038 -85.7219 -123.6331 13.5571 4.5027 -1.2152 1.8492 18.0310 -19.8801 13.5571 4.5027 -1.2152 -66.3371 -87.6797 -14.6972 -46.6948 12.7495 47.0720 8.3665 -36.3669 -32.4364 -14.8359 -6782.9072 -2489.3218 -601.8127 177.1143 138.5517 107.1441 -10.8256 37.4859 27.7647 -1499.5105 -1332.6868 -548.4664 -48.3346 26.1597 42.1093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES02 APULGAR 2024-11-21T00:00:00.000 0 Wavefunction naftifine CONF13 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-868.3575398 RMSD=3.299e-09 Dipole=4.1722425,-1.3883511,-0.643562 Quadrupole=17.0939361,-9.4198072,-7.6741289,-1.7686527,-6.5739875,6.8838172 PG=C01 [X(C21H22N1)] 0 2.4392550837 -0.8541012652 -0.3054119505 0 1.8782944818 0.3411087447 -1.0718078982 0 1.8406974143 1.5897490798 -0.2326071486 0 0.7777057042 1.8214531583 0.7029036678 0 0.812873936 3.0162536063 1.496011675 0 1.9544075644 -2.178396002 -0.8904974475 0 2.8498735489 2.5212436704 -0.3662019052 0 3.9328931468 -0.8081473778 -0.221794742 0 -0.318285497 0.9318385917 0.8841605748 0 1.8791851256 3.9389916046 1.3275104791 0 2.8736447923 3.7005526415 0.4113627152 0 -0.2261736352 3.2624804304 2.4330400564 0 0.5155494128 -2.3938591964 -0.5581345085 0 -1.3102750193 1.2018087977 1.7990068242 0 -1.2651581949 2.375454325 2.5860979431 0 -0.4660885241 -2.3560482198 -1.4672219664 0 -1.9063739173 -2.45728155 -1.1953833286 0 -2.4493107403 -2.2669388897 0.0883518202 0 -2.7844045965 -2.7148717139 -2.2607918599 0 -3.8219825309 -2.3524402715 0.2964154901 0 -4.1590969635 -2.8045642357 -2.0503978772 0 -4.6829167596 -2.6255247162 -0.7702357301 0 0.887520372 0.0549702387 -1.4162179924 0 2.5208699814 0.462576686 -1.9422009244 0 2.58818232 -2.9469718672 -0.4464019743 0 2.1428071106 -2.1297870397 -1.9630691452 0 3.6441212245 2.3423299063 -1.0825519127 0 4.2667290606 -1.6141599407 0.4288221173 0 4.2335137432 0.1528635425 0.1891451688 0 4.3341594903 -0.9349170842 -1.2260066475 0 -0.3921948358 0.0270556107 0.296402007 0 1.8895402418 4.8383743224 1.9340511843 0 3.6821843592 4.4102186462 0.2803966405 0 -0.1834278012 4.1702639079 3.0255754145 0 0.297112783 -2.5420945033 0.4958804068 0 -2.1352501074 0.5073099931 1.9130527487 0 -2.0529806768 2.5741934585 3.3036939459 0 -0.1961475888 -2.2286748681 -2.5137282757 0 -1.7997866591 -2.03227568 0.9234363656 0 -2.3805124566 -2.8477842183 -3.2590803695 0 -4.2243025407 -2.1967135342 1.2912421038 0 -4.8198507713 -3.0093619356 -2.8853204348 0 -5.7524720376 -2.688165518 -0.6043833789 0 2.0796932071 -0.803686703 0.6524894414 Gaussian 16 21-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C21H22N)] 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 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:2.4393,-.8541,-.3054;1.8783,.3411,-1.0718;1.8407,1.5897,-.2326;.7777,1.8215,.7029;.8129,3.0163,1.496;1.9544,-2.1784,-.8905;2.8499,2.5212,-.3662;3.9329,-.8081,-.2218;-.3183,.9318,.8842;1.8792,3.939,1.3275;2.8736,3.7006,.4114;-.2262,3.2625,2.433;.5155,-2.3939,-.5581;-1.3103,1.2018,1.799;-1.2652,2.3755,2.5861;-.4661,-2.356,-1.4672;-1.9064,-2.4573,-1.1954;-2.4493,-2.2669,.0884;-2.7844,-2.7149,-2.2608;-3.822,-2.3524,.2964;-4.1591,-2.8046,-2.0504;-4.6829,-2.6255,-.7702;.8875,.055,-1.4162;2.5209,.4626,-1.9422;2.5882,-2.947,-.4464;2.1428,-2.1298,-1.9631;3.6441,2.3423,-1.0826;4.2667,-1.6142,.4288;4.2335,.1529,.1891;4.3342,-.9349,-1.226;-.3922,.0271,.2964;1.8895,4.8384,1.9341;3.6822,4.4102,.2804;-.1834,4.1703,3.0256;.2971,-2.5421,.4959;-2.1353,.5073,1.9131;-2.053,2.5742,3.3037;-.1961,-2.2287,-2.5137;-1.7998,-2.0323,.9234;-2.3805,-2.8478,-3.2591;-4.2243,-2.1967,1.2912;-4.8199,-3.0094,-2.8853;-5.7525,-2.6882,-.6044;2.0797,-.8037,.6525; oldchk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/G/naftifine/P #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 naftifine CONF13 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 14 12 12 12 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 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 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 2 0 0 0 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 968 638 77 77 1661.7162259259 44 44 44 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 -0.0454483844 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.526619 0.000000 2.517137 1.504917 0.000000 3.306968 2.559749 1.434858 0.000000 4.568357 3.858137 2.465656 1.434505 0.000000 1.526813 2.527167 3.826835 4.463446 5.829486 0.000000 3.400773 2.488942 1.379843 2.434455 2.803969 4.812833 0.000000 1.496682 2.502936 3.182343 4.210116 5.226033 2.497829 3.504088 0.000000 3.494094 2.999956 2.518179 1.423188 2.449218 4.241239 3.758570 4.724744 0.000000 5.094492 4.324522 2.820353 2.467258 1.420161 6.507507 2.412656 5.399388 3.750787 0.000000 4.631126 3.804784 2.436631 2.830013 2.427242 6.091131 1.412778 4.674534 4.251792 1.373000 0.000000 5.616927 5.024655 3.765058 2.465300 1.420658 6.738247 4.224601 6.396561 2.799894 2.472327 3.726655 0.000000 2.476967 3.098545 4.210834 4.407698 5.794587 1.492381 5.444644 3.782307 3.719645 6.746863 6.606239 6.441386 0.000000 4.765954 4.375998 3.769162 2.438250 2.809231 5.414552 4.871948 5.967778 1.376180 4.229318 5.066997 2.413222 4.671036 0.000000 5.702064 5.234514 4.267174 2.833131 2.432515 6.571900 5.066637 6.711134 2.424291 3.730360 4.859532 1.374675 5.983600 1.413857 0.000000 3.470831 3.595433 4.734433 4.869085 6.267226 2.494589 5.999652 4.826813 4.044879 7.275876 7.166960 6.843790 1.338463 4.902984 6.281324 0.000000 4.716644 4.708500 5.598744 5.395864 6.678136 3.882830 6.935066 6.145287 4.281666 7.849061 7.959217 6.978840 2.505159 4.765569 6.169773 1.469206 0.000000 5.103845 5.184212 5.777649 5.244641 6.366748 4.512064 7.156442 6.554143 3.925144 7.667135 8.003071 6.404247 3.037178 4.031867 5.403033 2.522087 1.406765 0.000000 5.879847 5.700304 6.635877 6.484625 7.739495 4.962041 7.921582 7.274283 5.410265 8.882504 8.961674 8.019061 3.727169 5.830558 7.191097 2.476509 1.404417 2.414831 0.000000 6.466089 6.451387 6.920019 6.224448 7.193316 5.899639 8.288879 7.924107 4.838163 8.552695 9.026813 7.001596 4.421103 4.604253 5.842344 3.791102 2.430229 1.390981 2.783385 0.000000 7.098418 6.877717 7.655840 7.304295 8.436791 6.253990 8.962500 8.532864 6.109351 9.661608 9.891222 8.507534 4.924210 6.243775 7.530244 3.765577 2.434423 2.790459 1.393589 2.413627 0.000000 7.353865 7.207035 7.785571 7.194731 8.195685 6.653455 9.132108 8.822462 5.868719 9.516018 9.925576 8.049356 5.207946 5.711760 6.925016 4.282528 2.813938 2.419660 2.415386 1.397687 1.394725 0.000000 2.113807 1.087257 2.159867 2.761014 4.154016 2.530327 3.322028 3.383181 2.741278 4.857681 4.535969 5.132760 2.621342 4.059952 5.102666 2.765478 3.763778 4.334678 4.676362 5.559510 5.835021 6.215474 0.000000 2.102232 1.088688 2.157745 3.446991 4.610837 2.898568 2.613451 2.562879 4.033526 4.815416 4.018482 5.876091 3.754487 5.405624 6.204724 4.134268 5.355726 6.022964 6.192222 7.291605 7.436926 7.924924 1.763698 0.000000 2.102894 3.421483 4.602856 5.228442 6.518033 1.090688 5.475061 2.536388 5.026243 7.146043 6.708713 7.400614 2.148075 6.119821 7.236885 3.274116 4.582773 5.111237 5.675436 6.480390 6.936776 7.285402 3.583916 3.723838 0.000000 2.112601 2.640007 4.113480 4.958146 6.341585 1.090077 4.968100 2.825451 4.851520 6.908508 6.337579 7.349449 2.165997 6.097255 7.253023 2.665219 4.134303 5.031370 4.970752 6.382285 6.338529 6.946878 2.578363 2.619870 1.779446 0.000000 3.503259 2.668922 2.130991 3.416943 3.888332 4.830008 1.084434 3.278689 4.643071 3.387142 2.161061 5.308978 5.700391 5.843818 6.128712 6.254323 7.338733 7.729572 8.263745 8.926652 9.397737 9.701375 3.597526 2.352480 5.431059 4.798863 0.000000 2.111031 3.432140 4.072855 4.904268 5.874414 2.721359 4.443096 1.088304 5.264200 6.111096 5.494284 6.927098 3.956433 6.396097 7.153505 5.152179 6.438641 6.756273 7.626538 8.123413 8.863303 9.086075 4.196334 3.603139 2.315151 3.240071 4.280853 0.000000 2.116112 2.678152 2.822780 3.871789 4.648406 3.434345 2.798588 1.087560 4.669981 4.601468 3.805880 5.881632 4.568094 5.867328 6.396928 5.578929 6.813809 7.108146 7.967263 8.436769 9.175938 9.388428 3.712472 2.751674 3.566513 3.770089 2.599685 1.783513 0.000000 2.108243 2.771875 3.684852 4.895573 5.951520 2.705924 3.858421 1.088819 5.439010 6.025142 5.128515 7.197458 4.142022 6.750996 7.539434 5.012004 6.423612 7.036852 7.410329 8.417232 8.735594 9.185507 3.591014 2.398738 2.775713 2.602499 3.352175 1.790077 1.787750 0.000000 3.025843 2.669410 2.776269 2.180315 3.438976 3.432097 4.143794 4.435367 1.081460 4.639568 4.916656 3.880819 2.723061 2.116775 3.394076 2.965639 3.269571 3.088272 4.447479 4.174380 5.264513 5.155986 2.138111 3.699590 4.275423 4.022862 4.853232 4.941325 4.628662 5.057820 0.000000 6.141796 5.409317 3.905171 3.442922 2.161299 7.564215 3.403307 6.380139 4.608447 1.084845 2.140486 2.684898 7.772004 4.845788 4.055029 8.299239 8.799370 8.527468 9.823136 9.327977 10.529784 10.306316 5.925310 5.879754 8.171063 7.987926 4.290535 7.039314 5.522039 7.020899 5.571086 0.000000 5.440690 4.651895 3.407242 3.913594 3.413766 6.911299 2.163113 5.248466 5.335487 2.137594 1.083750 4.607216 7.551568 6.125743 5.825180 8.126789 8.976217 9.067334 9.951951 10.101799 10.907401 10.980912 5.445809 4.676801 7.473508 7.083396 2.476942 6.054491 4.293875 5.591493 5.984391 2.476179 0.000000 6.574054 5.975088 4.622975 3.440275 2.159612 7.759604 4.839870 7.230082 3.884745 2.681657 4.049744 1.084895 7.511275 3.403819 2.141173 7.928296 8.044215 7.429609 9.061780 7.951922 9.498404 8.990902 6.149154 6.763059 8.389964 8.365918 5.904929 7.746392 6.610160 8.034141 4.965697 2.436184 4.747267 0.000000 2.842563 3.642889 4.470512 4.394812 5.671112 2.191106 5.735605 4.091519 3.549322 6.723023 6.753984 6.141621 1.086571 4.277692 5.567045 2.114441 2.779014 2.790095 4.138217 4.128281 5.139088 5.139135 3.278635 4.462890 2.510144 3.102099 6.127929 4.077182 4.780391 4.673934 2.667484 7.686058 7.735619 7.189300 0.000000 5.263186 5.004554 4.645825 3.417125 3.893605 5.638990 5.839725 6.565848 2.130775 5.313661 6.127063 3.392038 4.642229 1.084398 2.167951 4.734045 4.301577 3.335360 5.312705 3.692798 5.547378 4.848226 4.519491 6.045199 6.309509 6.346682 6.763289 6.905716 6.607469 7.333960 2.425375 5.912486 7.193108 4.297039 4.150137 0.000000 6.705150 6.291789 5.351195 3.917080 3.417054 7.499167 6.124453 7.726577 3.400094 4.607592 5.822878 2.137522 6.796515 2.167749 1.084023 7.041814 6.751217 5.825124 7.711854 6.036954 7.876107 7.109890 6.104965 7.273132 8.129384 8.214065 7.193739 8.108386 7.421810 8.580653 4.276672 4.748253 6.738207 2.473867 6.291515 2.492521 0.000000 3.702899 3.603642 4.892097 5.262951 6.678728 2.694864 6.037536 4.931514 4.642134 7.556602 7.289412 7.390819 2.087617 5.622204 6.953346 1.088241 2.171444 3.442242 2.645645 4.588998 4.031289 4.829943 2.755703 3.866738 3.541508 2.404935 6.139219 5.380846 5.709566 4.884232 3.608821 8.606743 8.180678 8.463478 3.065825 5.553568 7.769027 0.000000 4.568111 4.810638 5.263898 4.641479 5.713273 4.172012 6.634534 5.972743 3.313965 7.025250 7.414075 5.726221 2.772467 3.386081 4.741134 2.756597 2.163651 1.083658 3.402164 2.141247 3.873818 3.396014 4.129431 5.753628 4.686939 4.887276 7.266175 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8.061316 8.153147 0.000000 C21H22N(1+) 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 0 266.23139999999984 AuxInfo=1/0/N:8,22,20,21,15,14,11,13,18,19,16,12,10,7,9,6,2,17,5,3,4,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.4/rA:44nN4CC3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1;s3;s1;s4;s5;s7s10;s5;s6;s9;s12s14;s13;s16;s17;s17;s18;s19;s20s21;s2;s2;s6;s6;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s1;/rC:-.9894,-2.3087,-.6373;-1.2437,-1.6505,.7164;-2.2908,-.5724,.6384;-1.9637,.7454,.1744;-3.0114,1.7219,.0941;.4008,-2.9359,-.7083;-3.5856,-.863,1.0164;-2.055,-3.3023,-.98;-.6508,1.142,-.2057;-4.3302,1.3697,.4859;-4.611,.1061,.9437;-2.711,3.0311,-.3686;1.4425,-1.8723,-.812;-.3931,2.4197,-.6472;-1.4315,3.3753,-.735;2.3092,-1.5893,.1679;3.288,-.4937,.1725;3.204,.5997,-.7086;4.3276,-.5127,1.1166;4.1421,1.6254,-.6557;5.2693,.5134,1.1659;5.1811,1.5856,.2783;-.288,-1.2623,1.06;-1.546,-2.455,1.3846;.3913,-3.5757,-1.5916;.5073,-3.5531,.1839;-3.8217,-1.8589,1.3748;-1.8868,-3.6512,-1.9971;-3.0257,-2.8174,-.9069;-1.9887,-4.1294,-.2751;.1715,.4421,-.1464;-5.1104,2.1207,.4206;-5.6172,-.1572,1.2484;-3.5154,3.7569,-.4243;1.4299,-1.2948,-1.7323;.6179,2.6946,-.9269;-1.2138,4.3776,-1.0858;2.2994,-2.2106,1.0613;2.3928,.6592,-1.4246;4.3948,-1.3421,1.813;4.0588,2.464,-1.3381;6.0675,.4776,1.8989;5.9083,2.3887,.3184;-1.0197,-1.5731,-1.3496; 0.4199120 0.1758259 0.1344617 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= 616 RedAO= T EigKep= 1.30D-06 NBF= 616 NBsUse= 611 1.00D-06 EigRej= 8.25D-07 NBFU= 611 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= 638 638 638 638 638 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -868.357539798861 -868.357539799 1 8.642087487111e+02 -5.316227283972e+03 1.921978041435e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830323698 LenY= 2829916016 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 4.1880 296.05 0.1407 0.000 75 80 0.11195 77 78 0.67904 77 79 -0.13608 -868.203635154 2 Singlet-A 4.2849 289.35 0.0144 0.000 77 78 0.12213 77 79 0.68675 3 Singlet-A 4.3981 281.90 0.0005 0.000 75 78 0.45526 76 78 0.30878 77 80 -0.42759 4 Singlet-A 4.4039 281.53 0.0127 0.000 75 78 -0.20944 76 78 0.62701 77 80 0.22674 5 Singlet-A 4.6374 267.36 0.4662 0.000 76 79 0.67284 76 81 -0.12787 6 Singlet-A 4.7766 259.57 0.0193 0.000 74 78 -0.14595 74 79 0.53870 76 79 -0.15021 76 81 -0.38437 7 Singlet-A 5.0443 245.79 0.0020 0.000 75 78 -0.15343 75 79 0.68686 8 Singlet-A 5.1254 241.90 0.0001 0.000 74 78 0.68607 74 79 0.16221 9 Singlet-A 5.2442 236.42 0.0083 0.000 76 80 0.68560 77 80 0.15628 10 Singlet-A 5.2949 234.16 0.0029 0.000 77 81 0.69430 PT22692.300S 2024-11-21T19:37:41.000 -14.43144 -10.22746 -10.22707 -10.21300 -10.19757 -10.19698 -10.19276 -10.19155 -10.18806 -10.18388 -10.18345 -10.18232 -10.18017 -10.18007 -10.17990 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0.16596 0.16852 0.17139 0.17197 0.17648 0.17701 0.17874 0.18276 0.18498 0.18687 0.19052 0.19430 0.19553 0.19795 0.20201 0.20468 0.20557 0.20912 0.20972 0.21296 0.21583 0.21736 0.21820 0.22372 0.22559 0.22943 0.23214 0.23560 0.23789 0.23983 0.24160 0.24506 0.24589 0.24727 0.24758 0.25132 0.25388 0.25712 0.26225 0.26370 0.26575 0.26879 0.26966 0.27555 0.28034 0.28108 0.28357 0.28736 0.28971 0.29387 0.29687 0.29976 0.30415 0.30595 0.31014 0.31399 0.31759 0.31992 0.32163 0.32803 0.32928 0.33442 0.33525 0.33669 0.33976 0.34754 0.35381 0.35620 0.35986 0.36488 0.37219 0.37769 0.38821 0.39257 0.40667 0.41137 0.42127 0.42922 0.43445 0.45915 0.46905 0.47536 0.48063 0.48201 0.48774 0.50538 0.51692 0.52270 0.53438 0.53547 0.53627 0.54138 0.54445 0.54561 0.55014 0.55186 0.55477 0.55879 0.56112 0.56453 0.56837 0.57236 0.57841 0.58518 0.58967 0.59317 0.59790 0.60387 0.61028 0.61708 0.62096 0.62776 0.63471 0.63914 0.64037 0.64613 0.64961 0.65412 0.65821 0.66370 0.67516 0.67929 0.68302 0.68753 0.69106 0.69487 0.69539 0.70344 0.70547 0.70741 0.71148 0.71555 0.71775 0.72264 0.72667 0.72931 0.73602 0.73737 0.73991 0.74434 0.74677 0.74994 0.75708 0.76207 0.77160 0.77361 0.77944 0.78569 0.78686 0.80010 0.80296 0.81277 0.82025 0.82860 0.83467 0.83866 0.84268 0.84899 0.85186 0.85462 0.85781 0.86642 0.87725 0.88492 0.88970 0.90030 0.90317 0.91120 0.91759 0.92325 0.92605 0.92885 0.94098 0.94584 0.96029 0.97359 0.98201 0.98703 0.98944 0.99288 1.00929 1.01885 1.01980 1.03012 1.03658 1.05024 1.05271 1.05802 1.06011 1.06516 1.08705 1.09054 1.09496 1.09673 1.10513 1.11670 1.12677 1.13543 1.14070 1.14232 1.15953 1.16719 1.17657 1.18837 1.18894 1.20807 1.21049 1.23853 1.26850 1.28881 1.31384 1.33748 1.37147 1.37934 1.40161 1.42343 1.42502 1.44072 1.46316 1.47357 1.47946 1.48177 1.49133 1.49807 1.50112 1.50734 1.50777 1.51349 1.51973 1.52692 1.53072 1.53233 1.53689 1.54185 1.55851 1.56670 1.57064 1.57160 1.57691 1.58209 1.59104 1.59751 1.59833 1.61061 1.62159 1.63161 1.63569 1.64631 1.64780 1.65634 1.66672 1.67087 1.67625 1.69045 1.69360 1.70554 1.72053 1.72690 1.73868 1.74171 1.74742 1.75252 1.75418 1.76779 1.77557 1.77900 1.78170 1.79309 1.80216 1.80593 1.81627 1.82508 1.82800 1.83642 1.85174 1.86504 1.87332 1.88832 1.89046 1.89621 1.90773 1.91144 1.91296 1.92034 1.92800 1.92829 1.93464 1.94683 1.95167 1.95354 1.96029 1.96618 1.96764 1.98017 1.98590 2.00031 2.00299 2.01187 2.01806 2.02060 2.03360 2.04172 2.06429 2.08258 2.08766 2.09016 2.09243 2.11158 2.11922 2.14046 2.14274 2.16194 2.17857 2.18655 2.18859 2.19629 2.19966 2.22593 2.23727 2.24779 2.26748 2.26979 2.28126 2.29448 2.31786 2.33866 2.34857 2.36374 2.38476 2.39333 2.40183 2.40625 2.41446 2.42832 2.43169 2.44348 2.44398 2.45264 2.45995 2.48793 2.49761 2.52009 2.53397 2.53974 2.55233 2.55734 2.57288 2.59910 2.61400 2.62771 2.63109 2.64567 2.65662 2.65794 2.67456 2.68072 2.68188 2.69879 2.70148 2.70301 2.70762 2.72031 2.72474 2.73169 2.73710 2.73971 2.74724 2.74979 2.75801 2.76412 2.76763 2.77521 2.77891 2.78064 2.80310 2.80436 2.81214 2.81808 2.81983 2.82580 2.83353 2.84092 2.84319 2.85180 2.85513 2.86438 2.87272 2.88380 2.90968 2.91481 2.92571 2.92893 2.93919 2.94140 2.95839 2.97029 2.97268 2.97919 3.00361 3.04889 3.05477 3.07250 3.07518 3.09394 3.10250 3.12159 3.13858 3.18805 3.20198 3.21690 3.23543 3.27392 3.28278 3.32672 3.35232 3.36204 3.38664 3.39599 3.40500 3.41482 3.48282 3.49978 3.51749 3.52785 3.53421 3.55044 3.55680 3.58802 3.59423 3.62442 3.63241 3.64335 3.68103 3.69708 3.78446 3.80555 3.82170 3.83692 3.87913 3.92597 4.00359 4.03913 4.04345 4.05004 4.06899 4.12850 4.15261 4.16925 4.23370 4.24500 4.31804 4.43443 4.51574 4.68093 4.69746 4.74143 4.82813 4.83719 4.84301 23.55304 23.61709 23.80962 23.81809 23.88851 23.90134 23.92397 23.93608 23.95784 23.96329 23.96972 23.97694 24.00059 24.05879 24.09822 24.11401 24.12517 24.18437 24.18790 24.19629 24.24925 35.46213 1-A. Mulliken charges: 1 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.180573 -0.665719 0.391992 -0.110812 0.134926 -0.663167 -0.062123 -0.338413 0.056877 -0.214078 -0.444192 0.185660 -0.271684 -0.239875 -0.659445 0.061406 0.701204 -0.325134 -0.170740 -0.333997 -0.201943 -0.297317 0.241274 0.234386 0.219583 0.232487 0.167395 0.197929 0.203100 0.206421 0.216313 0.164530 0.169041 0.162177 0.190602 0.179602 0.166792 0.167708 0.161117 0.161612 0.166319 0.166463 0.166401 0.344750 1.00000 -4.3443 -10.1288 -2.4745 11.2956 -101.9038 -85.7219 -123.6331 13.5571 4.5027 -1.2152 1.8492 18.0310 -19.8801 13.5571 4.5027 -1.2152 -66.3371 -87.6797 -14.6972 -46.6948 12.7495 47.0720 8.3665 -36.3669 -32.4364 -14.8359 -6782.9072 -2489.3218 -601.8127 177.1143 138.5517 107.1441 -10.8256 37.4859 27.7647 -1499.5105 -1332.6868 -548.4664 -48.3346 26.1597 42.1093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES02 APULGAR 2024-11-21T00:00:00.000 0 Electronic spectrum naftifine CONF13 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-868.3575398 RMSD=3.223e-09 PG=C01 [X(C21H22N1)] 0 2.4392550837 -0.8541012652 -0.3054119505 0 1.8782944818 0.3411087447 -1.0718078982 0 1.8406974143 1.5897490798 -0.2326071486 0 0.7777057042 1.8214531583 0.7029036678 0 0.812873936 3.0162536063 1.496011675 0 1.9544075644 -2.178396002 -0.8904974475 0 2.8498735489 2.5212436704 -0.3662019052 0 3.9328931468 -0.8081473778 -0.221794742 0 -0.318285497 0.9318385917 0.8841605748 0 1.8791851256 3.9389916046 1.3275104791 0 2.8736447923 3.7005526415 0.4113627152 0 -0.2261736352 3.2624804304 2.4330400564 0 0.5155494128 -2.3938591964 -0.5581345085 0 -1.3102750193 1.2018087977 1.7990068242 0 -1.2651581949 2.375454325 2.5860979431 0 -0.4660885241 -2.3560482198 -1.4672219664 0 -1.9063739173 -2.45728155 -1.1953833286 0 -2.4493107403 -2.2669388897 0.0883518202 0 -2.7844045965 -2.7148717139 -2.2607918599 0 -3.8219825309 -2.3524402715 0.2964154901 0 -4.1590969635 -2.8045642357 -2.0503978772 0 -4.6829167596 -2.6255247162 -0.7702357301 0 0.887520372 0.0549702387 -1.4162179924 0 2.5208699814 0.462576686 -1.9422009244 0 2.58818232 -2.9469718672 -0.4464019743 0 2.1428071106 -2.1297870397 -1.9630691452 0 3.6441212245 2.3423299063 -1.0825519127 0 4.2667290606 -1.6141599407 0.4288221173 0 4.2335137432 0.1528635425 0.1891451688 0 4.3341594903 -0.9349170842 -1.2260066475 0 -0.3921948358 0.0270556107 0.296402007 0 1.8895402418 4.8383743224 1.9340511843 0 3.6821843592 4.4102186462 0.2803966405 0 -0.1834278012 4.1702639079 3.0255754145 0 0.297112783 -2.5420945033 0.4958804068 0 -2.1352501074 0.5073099931 1.9130527487 0 -2.0529806768 2.5741934585 3.3036939459 0 -0.1961475888 -2.2286748681 -2.5137282757 0 -1.7997866591 -2.03227568 0.9234363656 0 -2.3805124566 -2.8477842183 -3.2590803695 0 -4.2243025407 -2.1967135342 1.2912421038 0 -4.8198507713 -3.0093619356 -2.8853204348 0 -5.7524720376 -2.688165518 -0.6043833789 0 2.0796932071 -0.803686703 0.6524894414 Gaussian 16 21-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C21H22N)] 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 0 266.23139999999984 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oldchk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/G/naftifine/P #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 naftifine CONF13 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 14 12 12 12 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 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 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 2 0 0 0 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1188 A 1056 A 1056 1518 1188 77 77 1661.7162259259 44 44 44 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 -0.0454483844 PCM SMD-Coulomb. 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8.061316 8.153147 0.000000 C21H22N(1+) 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 0 266.23139999999984 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0.4199120 0.1758259 0.1344617 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= 1056 RedAO= T EigKep= 1.00D-06 NBF= 1056 NBsUse= 1049 1.00D-06 EigRej= 9.66D-07 NBFU= 1049 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= 1182 1182 1182 1182 1182 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -868.363933442039 -868.416416011773 -0.052482569734 -868.416460244411 -0.000044232638 -868.416574682070 -0.000114437659 -868.416577896977 -0.000003214907 -868.416580096357 -0.000002199380 -868.416580114609 -0.000000018252 -868.416580121103 -0.000000006494 -868.416580121243 -0.000000000141 -868.416580121442 -0.000000000198 -868.416580121234 0.000000000208 -868.416580121 11 8.639459312301e+02 -5.316253700889e+03 1.922208235510e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828302470 LenY= 2826889938 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. PT20214.800S 2024-11-21T19:58:54.000 -14.43089 -10.22593 -10.22527 -10.21144 -10.19617 -10.19568 -10.19150 -10.19031 -10.18666 -10.18243 -10.18211 -10.18086 -10.17875 -10.17862 -10.17848 -10.17805 -10.17773 -10.17757 -10.17722 -10.17709 -10.17661 -10.17628 -1.00530 -0.88511 -0.86654 -0.83329 -0.81459 -0.79759 -0.76393 -0.75132 -0.74927 -0.74739 -0.71959 -0.70376 -0.67002 -0.63045 -0.62420 -0.62121 -0.60698 -0.59807 -0.56860 -0.53678 -0.52676 -0.52429 -0.51444 -0.50658 -0.49881 -0.49123 -0.46804 -0.46685 -0.45490 -0.44393 -0.43806 -0.42919 -0.42609 -0.42439 -0.41998 -0.41017 -0.40764 -0.40463 -0.40077 -0.39410 -0.39036 -0.38289 -0.37553 -0.37072 -0.34904 -0.34426 -0.34283 -0.34038 -0.33628 -0.30948 -0.29623 -0.26347 -0.25779 -0.23907 -0.23022 -0.05972 -0.05484 -0.02897 -0.02021 -0.00226 0.00256 0.01052 0.01377 0.01604 0.02316 0.02575 0.02795 0.03073 0.03470 0.04131 0.04581 0.04689 0.05205 0.05421 0.05808 0.06015 0.06298 0.06700 0.06940 0.07093 0.07704 0.07937 0.08522 0.08572 0.09004 0.09409 0.09710 0.09905 0.10372 0.10658 0.10846 0.11454 0.11839 0.12406 0.12498 0.13105 0.13309 0.13574 0.13944 0.14101 0.14255 0.14489 0.14715 0.14921 0.15515 0.15581 0.15867 0.16043 0.16252 0.16531 0.16723 0.16990 0.17138 0.17348 0.17718 0.17820 0.18152 0.18394 0.18474 0.18870 0.19186 0.19274 0.19756 0.19883 0.20043 0.20295 0.20335 0.20809 0.20996 0.21066 0.21317 0.21796 0.21995 0.22357 0.22569 0.22890 0.23137 0.23303 0.23470 0.23834 0.23893 0.23982 0.24084 0.24495 0.24596 0.25033 0.25552 0.25617 0.25807 0.26261 0.26513 0.27104 0.27166 0.27376 0.27513 0.28159 0.28177 0.28406 0.29187 0.29214 0.29317 0.29511 0.30084 0.30222 0.30820 0.30970 0.31211 0.31487 0.31846 0.31946 0.32244 0.32582 0.32843 0.33006 0.33574 0.33932 0.34375 0.34693 0.35024 0.35233 0.35443 0.35767 0.36384 0.36778 0.37109 0.37345 0.38009 0.38604 0.39503 0.40140 0.40402 0.40877 0.41336 0.41807 0.42101 0.42199 0.42772 0.43029 0.43489 0.43552 0.44085 0.44772 0.44845 0.45033 0.45538 0.45701 0.46426 0.46604 0.47005 0.47271 0.47932 0.48105 0.48313 0.48497 0.48854 0.49100 0.49701 0.49786 0.50093 0.50801 0.51111 0.51173 0.51473 0.52079 0.52507 0.53027 0.53293 0.53599 0.53897 0.54389 0.54809 0.54830 0.55483 0.55891 0.56270 0.56435 0.56799 0.56964 0.57191 0.57629 0.57889 0.58366 0.58630 0.58713 0.58997 0.59278 0.59663 0.59810 0.60005 0.60232 0.60862 0.61035 0.61458 0.61725 0.61800 0.62186 0.62259 0.62802 0.63036 0.63394 0.63656 0.63773 0.64763 0.64955 0.65166 0.65626 0.65867 0.66351 0.66806 0.66995 0.67466 0.67515 0.67803 0.68273 0.68703 0.69166 0.69575 0.69990 0.70410 0.70750 0.71548 0.72133 0.72463 0.72779 0.73000 0.73267 0.73541 0.73799 0.74421 0.74769 0.74922 0.75492 0.76064 0.76596 0.77177 0.78101 0.78272 0.78625 0.79264 0.79666 0.79877 0.80372 0.81086 0.81873 0.82108 0.82634 0.83193 0.83538 0.83725 0.84981 0.85615 0.85699 0.86364 0.86811 0.87116 0.87643 0.88669 0.89082 0.89372 0.89820 0.90387 0.90639 0.91356 0.92083 0.92970 0.93140 0.93662 0.94409 0.95193 0.96352 0.96961 0.97487 0.98154 0.98675 0.99474 1.00014 1.00654 1.00827 1.01823 1.03040 1.03394 1.03870 1.04353 1.04987 1.05275 1.05823 1.06492 1.07018 1.07701 1.08071 1.08353 1.08740 1.09580 1.09953 1.10388 1.10467 1.11303 1.11721 1.11893 1.12743 1.13582 1.13663 1.14179 1.14783 1.15306 1.15634 1.16483 1.16655 1.16682 1.17296 1.17686 1.17861 1.18629 1.18844 1.19381 1.19956 1.20362 1.20880 1.21237 1.21532 1.21964 1.22285 1.22462 1.22992 1.23414 1.24126 1.24412 1.24594 1.24763 1.25351 1.25585 1.26459 1.26851 1.27383 1.27419 1.28373 1.28673 1.28903 1.29172 1.29803 1.30466 1.30754 1.31009 1.31493 1.32061 1.32408 1.33139 1.33342 1.33806 1.34152 1.34476 1.34769 1.35118 1.35609 1.36101 1.36377 1.36771 1.37391 1.37571 1.38785 1.39275 1.39596 1.39692 1.40309 1.40526 1.41351 1.41434 1.41780 1.41965 1.42730 1.43379 1.43626 1.44139 1.44473 1.44920 1.45364 1.45461 1.46052 1.46883 1.47403 1.47553 1.47783 1.48605 1.49163 1.49762 1.50374 1.50521 1.51223 1.51528 1.52053 1.52256 1.52757 1.53202 1.53508 1.54410 1.55062 1.55312 1.56045 1.56296 1.57312 1.57784 1.58160 1.59539 1.59692 1.60470 1.61285 1.61742 1.61960 1.62880 1.63243 1.63895 1.64829 1.65128 1.65562 1.67016 1.67653 1.67841 1.68711 1.69409 1.70183 1.70753 1.72259 1.72463 1.73690 1.73888 1.75085 1.75337 1.76833 1.77581 1.78402 1.79202 1.80176 1.80870 1.81362 1.82124 1.82367 1.83989 1.84844 1.86368 1.87950 1.89440 1.90332 1.91020 1.91601 1.92431 1.93006 1.93911 1.94515 1.94944 1.97114 1.97738 1.98198 1.98753 1.99822 2.00132 2.01292 2.01781 2.02117 2.03406 2.03940 2.04503 2.05586 2.06003 2.06473 2.07001 2.07782 2.09312 2.09961 2.11104 2.11590 2.11748 2.12719 2.13479 2.14309 2.16064 2.16533 2.16910 2.17610 2.18495 2.19339 2.20346 2.22707 2.23035 2.24220 2.25674 2.27074 2.28136 2.30785 2.31714 2.32302 2.34313 2.34892 2.36535 2.38231 2.39299 2.39811 2.40966 2.42388 2.43482 2.43855 2.45121 2.46278 2.46845 2.47772 2.49114 2.49953 2.50522 2.51873 2.52891 2.54836 2.55748 2.55838 2.57920 2.60589 2.61218 2.62153 2.62715 2.63673 2.63830 2.65691 2.66423 2.67382 2.67927 2.69069 2.70783 2.71719 2.72732 2.73551 2.74725 2.75403 2.76932 2.77515 2.78436 2.78611 2.79363 2.79814 2.80748 2.80936 2.82026 2.82629 2.83409 2.83878 2.84659 2.84993 2.85997 2.86296 2.86353 2.87224 2.87568 2.87688 2.88557 2.89101 2.89484 2.89888 2.90355 2.90769 2.90892 2.91772 2.92097 2.92406 2.93643 2.93895 2.94511 2.95318 2.96110 2.96957 2.97832 2.98072 2.98141 2.99191 3.00340 3.01179 3.01614 3.02355 3.02964 3.03945 3.04127 3.04628 3.05480 3.06351 3.08065 3.08816 3.09043 3.09808 3.10438 3.11248 3.11916 3.13373 3.13940 3.14232 3.15390 3.16121 3.17179 3.17430 3.18065 3.18982 3.19336 3.20464 3.21516 3.22821 3.23371 3.23503 3.25021 3.25306 3.26124 3.27116 3.27905 3.28866 3.29548 3.29662 3.30348 3.30989 3.31565 3.31925 3.32180 3.33203 3.33408 3.33723 3.35152 3.35652 3.35767 3.36468 3.37414 3.38031 3.38720 3.39492 3.39848 3.40546 3.41110 3.41343 3.42462 3.42957 3.44396 3.44894 3.45617 3.47044 3.47585 3.48093 3.49635 3.50374 3.50542 3.52074 3.52610 3.53817 3.54432 3.55488 3.56428 3.56903 3.57545 3.57860 3.58542 3.58738 3.60104 3.61568 3.61640 3.63266 3.64051 3.65580 3.65859 3.66494 3.67310 3.67759 3.68782 3.69569 3.70685 3.71831 3.72896 3.73511 3.73809 3.74857 3.75584 3.77305 3.78005 3.78524 3.79615 3.79969 3.80278 3.80951 3.82104 3.83147 3.84170 3.84941 3.85725 3.87219 3.88012 3.89480 3.92033 3.93824 3.95105 3.96938 3.97956 3.98581 4.00387 4.02599 4.03336 4.04254 4.05954 4.08291 4.12319 4.14225 4.15558 4.15629 4.16541 4.17226 4.17510 4.18524 4.19133 4.20490 4.20921 4.21699 4.22316 4.22991 4.24149 4.24861 4.25157 4.26350 4.26854 4.27998 4.29210 4.29397 4.29638 4.30303 4.31283 4.32432 4.33068 4.33458 4.34071 4.34643 4.35718 4.36034 4.36551 4.37486 4.38221 4.40200 4.40823 4.41967 4.42061 4.43398 4.43625 4.44756 4.45030 4.46154 4.46555 4.47394 4.47718 4.49298 4.49532 4.50072 4.50447 4.51319 4.51935 4.53110 4.54363 4.55319 4.56310 4.56965 4.57108 4.57764 4.59381 4.59763 4.61215 4.62148 4.62706 4.63370 4.64383 4.67386 4.68747 4.69746 4.70102 4.71905 4.73192 4.73965 4.75619 4.76064 4.76835 4.78850 4.79221 4.80306 4.82508 4.83541 4.83885 4.85168 4.86395 4.87449 4.91172 4.91614 4.96190 4.96770 4.98456 4.99305 5.00394 5.01325 5.02207 5.03172 5.04450 5.05732 5.13162 5.19576 5.23241 5.26492 5.28373 5.31793 5.33820 5.44139 5.46608 5.49658 5.62487 5.64777 5.65378 5.71014 5.74635 5.80386 5.82665 5.83062 5.83502 5.84962 5.85859 5.88783 5.90835 5.91648 5.93524 5.94724 5.95102 5.96991 6.01375 6.05165 6.12136 6.15101 6.15558 6.21331 6.23637 6.29755 6.54578 6.59903 6.63870 7.08616 7.09035 7.10530 7.10557 7.13167 7.13628 7.14919 7.15230 7.16101 7.17035 7.17786 7.18663 7.19689 7.21964 7.23853 7.24590 7.28174 7.28771 7.29800 7.30639 7.31254 7.32243 7.32257 7.33163 7.33652 7.34116 7.35142 7.37365 7.39674 7.39926 7.41255 7.42703 7.42887 7.44137 7.44875 7.45033 7.45669 7.46321 7.47513 7.49152 7.51021 7.51483 7.52722 7.53035 7.54368 7.56279 7.57213 7.58241 7.60504 7.62599 7.63332 7.64053 7.65054 7.66078 7.68234 7.74190 7.76656 7.82681 7.83601 7.86170 7.86668 7.86921 7.88167 7.89717 7.90673 7.91829 7.93891 7.94559 7.95653 7.96174 7.97189 7.98151 7.98428 7.99183 8.00909 8.01929 8.04134 8.04481 8.05297 8.13861 8.14206 8.14444 8.18725 8.19730 8.22157 8.24822 8.27537 8.29173 8.29758 8.33398 8.33931 8.40258 8.43646 8.45261 8.46335 8.48186 8.49305 8.49606 8.51010 8.54405 8.69627 8.73971 9.31794 9.38268 9.43392 10.48994 10.52897 11.14301 11.15663 11.20715 23.96881 23.98315 24.31378 24.31991 24.38701 24.47129 24.54360 24.84061 24.92683 24.94529 25.00614 25.09795 25.26876 25.34424 25.40599 25.42315 25.45730 25.68559 25.72762 25.80876 25.81060 35.86187 1-A. Mulliken charges: 1 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.475914 -0.232746 0.741457 -0.086891 0.413393 0.008742 -0.433073 -0.156442 -0.263182 -0.390952 -0.332443 -0.125747 -0.236378 -0.210911 -0.508847 -0.060741 0.956089 -0.208952 -0.181169 -0.508344 -0.398826 -0.361407 0.244978 0.168811 0.179413 0.186506 0.159191 0.175712 0.205294 0.190744 0.360383 0.153111 0.159402 0.151436 0.157033 0.180345 0.156880 0.152467 0.173925 0.152096 0.158225 0.155858 0.156284 0.275189 1.00000 -4.3330 -10.1485 -2.4797 11.3100 -102.0038 -85.8337 -123.2873 13.4523 4.3995 -0.9642 1.7045 17.8745 -19.5790 13.4523 4.3995 -0.9642 -64.9990 -88.7637 -14.6176 -46.3553 11.1908 45.6337 7.8328 -36.1206 -32.2701 -14.6507 -6791.6735 -2490.6713 -600.6530 174.4304 135.1156 108.0392 -7.9717 36.2817 27.9920 -1502.5421 -1331.1392 -548.0838 -46.3989 25.9461 41.4003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES02 APULGAR 2024-11-21T00:00:00.000 0 Single Point naftifine CONF13 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-868.4165801 RMSD=3.282e-09 Dipole=4.1751057,-1.396489,-0.6466409 Quadrupole=16.9517855,-9.2407063,-7.7110792,-1.8782557,-6.4582171,6.7044632 PG=C01 [X(C21H22N1)] 0 2.4392550837 -0.8541012652 -0.3054119505 0 1.8782944818 0.3411087447 -1.0718078982 0 1.8406974143 1.5897490798 -0.2326071486 0 0.7777057042 1.8214531583 0.7029036678 0 0.812873936 3.0162536063 1.496011675 0 1.9544075644 -2.178396002 -0.8904974475 0 2.8498735489 2.5212436704 -0.3662019052 0 3.9328931468 -0.8081473778 -0.221794742 0 -0.318285497 0.9318385917 0.8841605748 0 1.8791851256 3.9389916046 1.3275104791 0 2.8736447923 3.7005526415 0.4113627152 0 -0.2261736352 3.2624804304 2.4330400564 0 0.5155494128 -2.3938591964 -0.5581345085 0 -1.3102750193 1.2018087977 1.7990068242 0 -1.2651581949 2.375454325 2.5860979431 0 -0.4660885241 -2.3560482198 -1.4672219664 0 -1.9063739173 -2.45728155 -1.1953833286 0 -2.4493107403 -2.2669388897 0.0883518202 0 -2.7844045965 -2.7148717139 -2.2607918599 0 -3.8219825309 -2.3524402715 0.2964154901 0 -4.1590969635 -2.8045642357 -2.0503978772 0 -4.6829167596 -2.6255247162 -0.7702357301 0 0.887520372 0.0549702387 -1.4162179924 0 2.5208699814 0.462576686 -1.9422009244 0 2.58818232 -2.9469718672 -0.4464019743 0 2.1428071106 -2.1297870397 -1.9630691452 0 3.6441212245 2.3423299063 -1.0825519127 0 4.2667290606 -1.6141599407 0.4288221173 0 4.2335137432 0.1528635425 0.1891451688 0 4.3341594903 -0.9349170842 -1.2260066475 0 -0.3921948358 0.0270556107 0.296402007 0 1.8895402418 4.8383743224 1.9340511843 0 3.6821843592 4.4102186462 0.2803966405 0 -0.1834278012 4.1702639079 3.0255754145 0 0.297112783 -2.5420945033 0.4958804068 0 -2.1352501074 0.5073099931 1.9130527487 0 -2.0529806768 2.5741934585 3.3036939459 0 -0.1961475888 -2.2286748681 -2.5137282757 0 -1.7997866591 -2.03227568 0.9234363656 0 -2.3805124566 -2.8477842183 -3.2590803695 0 -4.2243025407 -2.1967135342 1.2912421038 0 -4.8198507713 -3.0093619356 -2.8853204348 0 -5.7524720376 -2.688165518 -0.6043833789 0 2.0796932071 -0.803686703 0.6524894414