Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triticonazole_E CONF13 gas EM64L-G16RevC.01 8-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 84 84 612 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C17H20ClN3O)] C1[X(C17H20ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 297.6543999999999 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;31;32;33;34;35;36;41;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;37;38;39;40;42/rA:42nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8961,.4477,-1.2877;.9248,-2.2799,-.3235;.8956,-2.9471,.8335;-.9905,-3.3055,-.3244;3.237,.7652,-.5196;1.8687,.0199,-.3826;3.9807,.3293,.7573;1.5828,.2281,1.0901;2.8904,.0485,1.8138;2.0608,-1.4758,-.6869;2.9927,2.2759,-.491;4.0002,.4239,-1.7937;.4654,.6404,1.6804;-.2092,-2.4991,-1.0008;-.2693,-3.5483,.7898;4.6828,1.0972,1.085;4.5793,-.565,.5706;2.9601,.7109,2.6768;2.9643,-.9724,2.197;2.9198,-1.891,-.1641;2.2359,-1.5955,-1.7568;2.4536,2.5972,.4024;3.9467,2.8054,-.5008;2.431,2.6083,-1.365;4.9132,1.0185,-1.8568;4.3041,-.6229,-1.8381;3.4056,.6429,-2.6822;.4007,1.1887,-.9282;-.4186,-2.0517,-1.9592;-.6072,-4.1917,1.5871;-.8466,.9125,1.0489;-3.3203,1.4562,-.1107;-1.2107,2.2178,.7195;-1.7616,-.1079,.811;-2.991,.1539,.2291;-2.4375,2.4955,.1352;-.5235,3.0316,.9188;-1.5155,-1.1237,1.0844;-3.6833,-.6546,.0393;-2.704,3.5107,-.1244;-4.8486,1.7907,-.8441;.5113,.8242,2.7517; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2609304/Gau-11711.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2609304/" chk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_E/gas/CONF13/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triticonazole_E CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 14 14 14 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 12 12 12 12 12 12 1 1 1 1 35 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 1.0078250 0 2 2 2 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 0 0 0 0 0 0 1 1 1 1 3 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 31 31 32 32 32 33 33 34 34 35 36 6 28 3 10 14 15 14 15 6 7 11 12 8 10 9 16 17 9 13 18 19 20 21 22 23 24 25 26 27 31 42 29 30 33 34 35 36 41 36 37 35 38 39 40 1.3957 0.9611 1.3359 1.4385 1.339 1.3117 1.3108 1.3492 1.5642 1.5407 1.5306 1.5238 1.5146 1.5384 1.5439 1.0908 1.0922 1.5053 1.3293 1.0901 1.0929 1.088 1.0907 1.0918 1.0911 1.0908 1.0914 1.0909 1.0914 1.4813 1.0878 1.0782 1.0789 1.3947 1.391 1.3856 1.3856 1.7279 1.3868 1.0836 1.3852 1.0803 1.0812 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 10 2 14 6 6 6 7 7 11 1 1 1 5 5 8 5 5 5 9 9 16 6 6 9 7 7 7 8 8 18 2 2 2 6 6 20 5 5 5 22 22 23 5 5 5 25 25 26 8 8 31 2 2 4 3 3 4 13 13 33 35 35 36 31 31 36 31 31 35 32 32 34 32 32 33 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 28 10 14 14 15 15 7 11 12 11 12 12 5 8 10 8 10 10 9 16 17 16 17 17 9 13 13 8 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 31 42 42 4 29 29 4 30 30 33 34 34 36 41 41 36 37 37 35 38 38 34 39 39 33 40 40 110.6599 121.0183 109.745 129.2366 102.6754 102.608 102.4068 109.2048 113.8671 109.9268 112.8215 108.463 114.0036 117.1878 104.8747 100.6485 109.6738 110.4592 106.1271 111.1294 110.7634 112.1466 110.7978 105.961 106.6867 129.2807 123.6202 105.2329 112.7082 111.2297 111.3222 109.8028 106.5982 113.2625 106.7775 108.2568 112.0025 108.7117 107.6218 112.6159 109.8266 111.5903 107.2332 108.1678 107.166 110.2011 112.8604 111.2801 106.6992 107.4161 108.1318 127.7455 117.0195 115.2211 110.1486 123.1057 126.7436 114.8214 121.7906 123.3856 120.2556 121.383 118.3255 120.6678 119.7483 119.5836 121.1847 119.5936 119.2213 121.1304 119.7761 119.0933 119.4446 120.5107 120.0442 119.2226 120.301 120.4764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 28 28 28 10 14 3 3 3 14 14 14 3 3 10 10 2 2 15 15 14 14 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 1 1 5 5 10 10 1 1 1 5 5 5 8 8 8 5 5 5 16 16 16 17 17 17 6 6 6 13 13 13 6 6 9 9 8 8 42 42 13 13 34 34 13 13 33 33 36 36 41 41 35 35 41 41 31 31 37 37 31 31 38 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 13 13 13 13 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 6 6 6 3 3 10 10 10 10 10 10 14 14 14 14 15 15 14 14 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 35 35 35 35 5 8 10 15 15 6 20 21 6 20 21 4 29 4 29 4 30 2 29 3 30 1 8 10 1 8 10 1 8 10 9 16 17 9 16 17 9 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 13 9 13 9 13 2 20 21 2 20 21 2 20 21 8 18 19 8 18 19 8 18 19 7 18 19 7 18 19 31 42 31 42 33 34 33 34 36 37 36 37 35 38 35 38 34 39 34 39 33 40 33 40 32 40 32 40 32 39 32 39 -88.1749 28.9632 151.8522 -179.6075 0.3103 -97.8838 25.8639 141.4845 82.2159 -154.0363 -38.4158 -0.4242 179.0698 179.485 -1.0211 -0.1062 179.3586 0.33 -179.141 -0.1379 -179.5932 168.1353 41.7898 -74.6297 51.6376 -74.7079 168.8726 -69.7506 163.9039 47.4844 -28.5599 -150.731 91.7658 87.4172 -34.7538 -152.2571 -151.3832 86.4458 -31.0575 55.804 175.2341 -66.0745 -55.8056 63.6246 -177.684 -179.5844 -60.1542 58.5372 176.6549 -64.1747 57.6048 -67.1722 51.9982 173.7776 54.8553 174.0257 -64.1948 -164.8577 7.8611 -40.6694 132.0494 75.1652 -112.1161 -69.1186 170.0449 51.255 168.0645 47.228 -71.5619 58.0146 -62.8219 178.3882 4.0975 -117.401 122.9443 125.6189 4.1204 -115.5343 -116.2059 122.2957 2.6409 23.2641 145.6612 -96.5333 -149.9702 -27.5731 90.2324 5.0594 -173.5092 176.6765 -1.8921 -98.1103 84.1067 80.4802 -97.3028 -179.6021 0.6353 -1.7521 178.4852 179.5231 -0.3594 1.6985 -178.184 -0.4845 179.7778 179.6996 -0.038 0.4322 -179.4628 -179.7517 0.3533 0.7089 -179.3963 -179.5276 0.3672 -0.606 179.1329 179.2773 -0.9838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 634 A 612 A 969 634 2010.2249196076 42 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= 612 RedAO= T EigKep= 1.23D-06 NBF= 612 NBsUse= 609 1.00D-06 EigRej= 9.04D-07 NBFU= 609 Berny optimization. local minimum Step number 22 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00154 0.00205 0.00367 0.00379 0.00477 0.00979 0.01297 0.01482 0.01685 0.01888 0.02197 0.02210 0.02232 0.02257 0.02271 0.02276 0.02280 0.02285 0.02550 0.02603 0.02713 0.02901 0.03180 0.03333 0.04302 0.04441 0.04879 0.05177 0.05270 0.05386 0.05440 0.05492 0.05645 0.05688 0.05712 0.05819 0.06213 0.06509 0.07006 0.07253 0.08182 0.08507 0.09152 0.09981 0.10358 0.11478 0.13118 0.15308 0.15596 0.15828 0.15965 0.15985 0.15998 0.16000 0.16003 0.16011 0.16016 0.16035 0.16042 0.16060 0.16246 0.16255 0.17008 0.20183 0.21004 0.21211 0.22045 0.23212 0.23564 0.24013 0.24971 0.25008 0.25217 0.26958 0.27225 0.28148 0.28478 0.29639 0.29792 0.30476 0.31387 0.31880 0.33324 0.34474 0.34556 0.34629 0.34660 0.34672 0.34702 0.34718 0.34720 0.34767 0.34774 0.34943 0.34996 0.35072 0.35310 0.35586 0.35851 0.35863 0.35916 0.36219 0.36366 0.40589 0.42544 0.43159 0.43492 0.46953 0.47718 0.48052 0.48521 0.49681 0.53653 0.53805 0.55314 0.56933 0.61907 0.65621 0.67958 -1.90011017e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 D116 D117 D118 D119 2.68277 1.81970 2.56694 2.74298 2.55134 2.50224 2.49955 2.57441 2.98776 2.93156 2.91057 2.89552 2.88024 2.92272 2.93940 2.06368 2.06554 2.86298 2.52198 2.06269 2.06830 2.05577 2.05884 2.06551 2.06594 2.06409 2.06688 2.06479 2.06690 2.80841 2.05881 2.03733 2.03946 2.65021 2.64358 2.62899 2.63055 3.32526 2.63265 2.05011 2.62972 2.04073 2.04549 2.04564 1.92338 2.11815 1.91261 2.25234 1.78902 1.79317 1.78762 1.89648 1.98336 1.92411 1.97473 1.89476 1.96892 2.04489 1.81891 1.75801 1.92052 1.95508 1.85250 1.93550 1.92808 1.95689 1.93272 1.85945 1.86060 2.25379 2.15563 1.84007 1.96949 1.93685 1.93820 1.91401 1.86592 1.98632 1.86671 1.87597 1.95077 1.88289 1.89841 1.95354 1.91509 1.93364 1.88279 1.89009 1.88675 1.92002 1.96526 1.93100 1.86888 1.88165 1.89413 2.23506 2.04029 2.00746 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-0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00028 0.00037 0.00037 0.00033 0.00042 0.00042 0.00032 0.00040 0.00041 -0.00021 -0.00029 -0.00027 -0.00015 -0.00024 -0.00022 -0.00008 0.00004 -0.00015 -0.00003 0.00010 0.00011 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00003 -0.00002 2.68278 1.81970 2.56695 2.74298 2.55132 2.50223 2.49955 2.57440 2.98776 2.93152 2.91056 2.89551 2.88020 2.92274 2.93940 2.06368 2.06554 2.86302 2.52198 2.06269 2.06829 2.05577 2.05884 2.06551 2.06594 2.06409 2.06688 2.06479 2.06690 2.80842 2.05881 2.03733 2.03947 2.65022 2.64356 2.62897 2.63054 3.32530 2.63264 2.05011 2.62974 2.04072 2.04549 2.04563 1.92337 2.11815 1.91258 2.25236 1.78905 1.79319 1.78759 1.89647 1.98338 1.92410 1.97476 1.89475 1.96889 2.04489 1.81893 1.75800 1.92054 1.95509 1.85247 1.93554 1.92806 1.95691 1.93271 1.85944 1.86062 2.25381 2.15558 1.84006 1.96944 1.93687 1.93815 1.91408 1.86592 1.98636 1.86668 1.87596 1.95078 1.88290 1.89839 1.95356 1.91509 1.93364 1.88278 1.89008 1.88674 1.92004 1.96526 1.93100 1.86887 1.88164 1.89413 2.23508 2.04028 2.00744 1.92486 2.13967 2.21847 2.00508 2.12427 2.15382 2.09898 2.11785 2.06608 2.11357 2.08659 2.08302 2.11351 2.08751 2.08208 2.11586 2.08490 2.08240 2.07886 2.10289 2.10144 2.07808 2.09634 2.10877 -1.60739 0.42204 2.59289 -3.12458 0.00361 -1.67726 0.48591 2.52202 1.48059 -2.63942 -0.60331 -0.00383 3.11839 3.12303 -0.03794 -0.00236 3.13414 0.00220 -3.11892 0.00017 -3.13623 2.91719 0.72308 -1.34296 0.88150 -1.31261 2.90454 -1.22979 2.85928 0.79325 -0.48674 -2.61630 1.60933 1.52900 -0.60056 -2.65811 -2.62878 1.52484 -0.53271 0.97923 3.06888 -1.13233 -0.96683 1.12282 -3.07839 -3.13897 -1.04932 1.03266 3.05166 -1.14848 0.97450 -1.20239 0.88067 3.00365 0.93940 3.02245 -1.13775 -2.85153 0.11830 -0.70951 2.26032 1.33118 -1.98218 -1.16234 3.00387 0.91762 3.00543 0.88845 -1.19780 1.06510 -1.05188 -3.13813 0.06093 -2.05732 2.13208 2.17682 0.05857 -2.03522 -2.03211 2.13282 0.03903 0.41369 2.55216 -1.67262 -2.56823 -0.42976 1.62865 0.15006 -2.96009 3.09393 -0.01622 -1.92288 1.24466 1.18777 -1.92788 3.13683 0.00872 -0.02995 3.12513 -3.13839 0.01051 0.02867 -3.10562 -0.01060 3.13500 3.13508 -0.00251 0.00932 -3.13415 -3.13636 0.00336 0.01139 -3.12831 3.13954 -0.00016 -0.00884 3.12875 3.12546 -0.02014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.000752 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.839324e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 31 31 32 32 32 33 33 34 34 35 36 6 28 3 10 14 15 14 15 6 7 11 12 8 10 9 16 17 9 13 18 19 20 21 22 23 24 25 26 27 31 42 29 30 33 34 35 36 41 36 37 35 38 39 40 1.4197 0.9629 1.3584 1.4515 1.3501 1.3241 1.3227 1.3623 1.5811 1.5513 1.5402 1.5322 1.5242 1.5466 1.5555 1.0921 1.093 1.515 1.3346 1.0915 1.0945 1.0879 1.0895 1.093 1.0932 1.0923 1.0937 1.0926 1.0938 1.4861 1.0895 1.0781 1.0792 1.4024 1.3989 1.3912 1.392 1.7597 1.3931 1.0849 1.3916 1.0799 1.0824 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 10 2 14 6 6 6 7 7 11 1 1 1 5 5 8 5 5 5 9 9 16 6 6 9 7 7 7 8 8 18 2 2 2 6 6 20 5 5 5 22 22 23 5 5 5 25 25 26 8 8 31 2 2 4 3 3 4 13 13 33 35 35 36 31 31 36 31 31 35 32 32 34 32 32 33 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 28 10 14 14 15 15 7 11 12 11 12 12 5 8 10 8 10 10 9 16 17 16 17 17 9 13 13 8 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 31 42 42 4 29 29 4 30 30 33 34 34 36 41 41 36 37 37 35 38 38 34 39 39 33 40 40 110.2013 121.3612 109.5842 129.0493 102.5033 102.7413 102.423 108.66 113.6379 110.2433 113.1437 108.5616 112.8109 117.1633 104.2159 100.7264 110.0376 112.0181 106.1403 110.8959 110.4706 112.1217 110.7367 106.5386 106.6045 129.1329 123.5083 105.428 112.8434 110.9732 111.0508 109.6646 106.9093 113.8078 106.9546 107.4854 111.7711 107.8815 108.7707 111.9296 109.7263 110.7891 107.8756 108.2942 108.1025 110.0093 112.601 110.6383 107.0787 107.8107 108.5254 128.0596 116.8998 115.0188 110.2863 122.5936 127.1094 114.8844 121.7109 123.404 120.2654 121.3413 118.3772 121.0972 119.5534 119.349 121.0954 119.6062 119.2939 121.2298 119.4557 119.3131 119.1104 120.4857 120.4035 119.0659 120.1109 120.8231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 28 28 28 10 14 3 3 3 14 14 14 3 3 10 10 2 2 15 15 14 14 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 1 1 5 5 10 10 1 1 1 5 5 5 8 8 8 5 5 5 16 16 16 17 17 17 6 6 6 13 13 13 6 6 9 9 8 8 42 42 13 13 34 34 13 13 33 33 36 36 41 41 35 35 41 41 31 31 37 37 31 31 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 13 13 13 13 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 6 6 6 3 3 10 10 10 10 10 10 14 14 14 14 15 15 14 14 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 35 35 35 5 8 10 15 15 6 20 21 6 20 21 4 29 4 29 4 30 2 29 3 30 1 8 10 1 8 10 1 8 10 9 16 17 9 16 17 9 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 13 9 13 9 13 2 20 21 2 20 21 2 20 21 8 18 19 8 18 19 8 18 19 7 18 19 7 18 19 31 42 31 42 33 34 33 34 36 37 36 37 35 38 35 38 34 39 34 39 33 40 33 40 32 40 32 40 32 39 32 -92.0846 24.195 148.5748 -179.0235 0.2115 -96.0897 27.8506 144.5134 84.8384 -151.2213 -34.5585 -0.2218 178.6661 178.9371 -2.175 -0.1401 179.5723 0.1253 -178.6998 0.0134 -179.6935 167.137 41.4228 -76.9521 50.4989 -75.2152 166.4098 -70.4693 163.8166 45.4416 -27.8742 -149.8873 92.2238 87.6207 -34.3924 -152.2813 -150.6027 87.3842 -30.5047 56.1081 175.8362 -64.8753 -55.395 64.333 -176.3785 -179.8484 -60.1204 59.1681 174.8566 -65.7936 55.844 -68.8824 50.4675 172.1051 53.8331 173.183 -65.1794 -163.3867 6.7758 -40.6554 129.5071 76.2661 -113.5714 -66.5959 172.1099 52.5758 172.199 50.9048 -68.6292 61.026 -60.2682 -179.8023 3.4751 -117.8967 122.1376 124.7036 3.3318 -116.634 -116.4497 122.1785 2.2128 23.7147 146.2447 -95.8184 -147.1396 -24.6096 93.3272 8.6024 -169.6032 177.2779 -0.9276 -110.1788 71.307 68.0552 -110.4589 179.7265 0.4985 -1.7158 179.0562 -179.8158 0.6006 1.6428 -177.9408 -0.6076 179.6227 179.6265 -0.1431 0.5341 -179.5734 -179.6996 0.1929 0.6522 -179.2395 179.8826 -0.0091 -0.5065 179.2633 179.0777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0550710190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999999 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3.668206 5.820791 5.527645 2.182910 4.840019 2.930936 3.221789 4.445094 4.238970 2.910859 3.407754 5.318716 5.015959 6.574232 0.000000 C17H20ClN3O 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 0 297.6543999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;31;32;33;34;35;36;41;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;37;38;39;40;42/rA:42nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6403,-.5375,-1.3004;-1.2343,2.1308,-.3574;-1.2844,2.7914,.8285;.4247,3.5632,-.4407;-2.8905,-1.3668,-.5902;-1.7089,-.336,-.3877;-3.735,-1.163,.695;-1.407,-.5378,1.0926;-2.7437,-.6791,1.7916;-2.2001,1.0992,-.6889;-2.3029,-2.7901,-.6217;-3.6894,-1.1403,-1.878;-.2355,-.7652,1.69;-.2079,2.604,-1.096;-.2718,3.6386,.7277;-4.2424,-2.0876,.9784;-4.5171,-.4186,.5246;-2.6743,-1.3692,2.6345;-3.0512,.2896,2.1978;-3.1141,1.3347,-.148;-2.398,1.1676,-1.7581;-1.7217,-3.0118,.277;-3.1123,-3.5221,-.6868;-1.6546,-2.9228,-1.4907;-4.429,-1.936,-2.0044;-4.2345,-.1933,-1.8729;-3.0286,-1.1562,-2.7494;.0191,-1.1247,-.916;.0364,2.2112,-2.0698;-.0326,4.3333,1.5182;1.1237,-.712,1.0914;3.6816,-.6363,-.0296;1.8608,-1.8906,.9055;1.7121,.5043,.7291;2.9835,.5511,.1653;3.1341,-1.8614,.3409;1.4298,-2.8434,1.1939;1.1734,1.4253,.8957;3.4213,1.4988,-.121;3.6943,-2.775,.1883;5.2861,-.5916,-.7508;-.2654,-1.0525,2.7405; 0.3898720 0.1878183 0.1507065 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= 629 629 629 629 629 MxSgAt= 42 MxSgA2= 42. 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= 612 RedAO= T EigKep= 1.02D-06 NBF= 612 NBsUse= 610 1.00D-06 EigRej= 8.81D-07 NBFU= 610 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= 629 629 629 629 629 MxSgAt= 42 MxSgA2= 42. 1 -1.33985304e+00 -1.24496966e+00 2.28667002e-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 8 7 7 7 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 6 6 6 6 6 6 1 1 1 1 17 1 -0.008504070 0.003163702 -0.010546251 0.005723040 0.006884601 -0.008377670 0.010832508 -0.002974703 0.015442415 -0.013518819 -0.005871718 -0.001880587 0.003655720 0.001925512 -0.002608450 0.006236130 -0.003288765 0.006699920 0.006581150 -0.000647192 0.001936691 -0.002160817 -0.000459445 0.003538659 0.001288371 -0.001199241 0.005579006 0.007107147 -0.001601468 -0.004541031 -0.000449728 0.005990858 -0.000173596 0.002375331 -0.001321441 -0.003936830 -0.000018988 0.000075111 0.001854126 -0.003526826 0.006117963 -0.015480022 -0.007807005 -0.011169101 0.011900309 0.000422001 0.001049058 0.000021782 0.000197553 -0.000589914 -0.000532110 -0.000373703 0.000859725 0.000735941 -0.000022514 -0.001156852 0.000042012 -0.000660116 0.000370327 0.000485194 -0.001376800 0.001230694 -0.000129043 -0.000918762 -0.000639833 0.000905125 0.001749394 0.000378502 0.000044182 -0.001589993 -0.000718646 -0.001165965 0.001411935 0.001186196 0.000256798 0.000203990 -0.001275920 0.000331527 -0.001686695 0.000353260 -0.000870332 -0.001146427 0.001228263 0.000413760 0.000771945 0.000697787 0.000172893 -0.000127024 -0.000233021 0.000499315 0.001882595 0.000024153 0.001951773 0.005643407 -0.001153153 0.002421466 0.003224177 0.004266588 0.000761166 0.000561872 -0.005370466 0.001443851 -0.002472285 -0.005012978 -0.000224483 -0.000281529 0.005329961 -0.000943470 0.000810478 0.000719261 0.000164411 0.000645564 -0.000821012 -0.000252216 -0.001038479 -0.000448030 -0.000486872 -0.000723843 0.000862498 -0.000455058 -0.012880681 0.002786973 -0.006195947 -0.000039205 0.000451909 0.001197611 0.015480022 0.004289552 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1359.81606281333 -1359.81606501030 -0.000002196973 -1359.81606498351 0.000000026787 -1359.81606503986 -0.000000056346 -1359.81606504116 -0.000000001297 -1359.81606504157 -0.000000000415 -1359.81606504151 0.000000000058 -1359.81606504174 -0.000000000224 -1359.81606504158 0.000000000154 -1359.81606504 9 1.354828334053e+03 -7.175896198517e+03 2.465956045731e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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) PT202390.800S Sun Aug 8 19:38:18 2021 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 O N N N 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 C C C C C C H H H H Cl H -0.147541 0.129185 -0.074065 -0.089905 0.421366 -0.360294 -0.376752 0.448310 -0.428389 -0.622333 -0.592820 -0.525325 -0.304187 -0.087896 -0.159305 0.151223 0.153702 0.155687 0.193216 0.187060 0.204387 0.161246 0.150437 0.160770 0.148215 0.144093 0.165797 0.261681 0.150170 0.132060 0.566830 0.706598 -0.269141 -0.470369 -0.539645 -0.832995 0.129324 0.146553 0.153090 0.148867 0.374265 0.136833 -0.00000 -101.55583 -19.13899 -14.40715 -14.34405 -14.30934 -10.25502 -10.24488 -10.24157 -10.23345 -10.22202 -10.20148 -10.20074 -10.19683 -10.19661 -10.19570 -10.19255 -10.18897 -10.18654 -10.18421 -10.18147 -10.17157 -10.16894 -9.47039 -7.23495 -7.22525 -7.22490 -1.08879 -1.04862 -0.91450 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1.78767 1.81028 1.81579 1.81820 1.82116 1.84146 1.85009 1.85935 1.87035 1.87434 1.87909 1.88881 1.89798 1.91939 1.92420 1.93168 1.94080 1.94356 1.95697 1.96102 1.97861 1.98084 1.98758 1.99349 2.00014 2.01947 2.04105 2.05615 2.06679 2.07440 2.07744 2.08258 2.09421 2.11199 2.12457 2.13744 2.14377 2.16304 2.17194 2.18021 2.18459 2.20600 2.21839 2.22735 2.25042 2.26306 2.27026 2.27713 2.28712 2.29646 2.29750 2.31256 2.32599 2.34384 2.35374 2.37420 2.38358 2.40197 2.40676 2.41354 2.42453 2.43672 2.45306 2.45379 2.46413 2.47929 2.48326 2.49457 2.51149 2.52297 2.53541 2.54317 2.54842 2.55150 2.55473 2.56115 2.57083 2.58243 2.59832 2.60813 2.62361 2.62916 2.63984 2.65848 2.67058 2.67250 2.67908 2.69450 2.69713 2.70458 2.71290 2.71962 2.73095 2.73958 2.74967 2.75863 2.76768 2.77099 2.77923 2.78873 2.79398 2.80754 2.81618 2.82408 2.83575 2.84232 2.85245 2.86208 2.88016 2.88313 2.90701 2.92330 2.92962 2.94116 2.95652 2.95839 2.97482 2.97713 2.99346 3.01185 3.02009 3.03140 3.05268 3.07355 3.07702 3.09323 3.11870 3.12860 3.13884 3.14730 3.16900 3.17272 3.19041 3.20456 3.21409 3.24421 3.25890 3.26844 3.30241 3.32859 3.35262 3.39689 3.42041 3.47667 3.50698 3.53187 3.55840 3.58296 3.59983 3.63922 3.66940 3.68122 3.70876 3.72380 3.74021 3.78788 3.79987 3.82015 3.82807 3.83178 3.84067 3.86687 3.91675 3.93751 3.95859 3.96409 3.98707 4.02046 4.10240 4.12978 4.13986 4.15457 4.17192 4.19758 4.24138 4.30478 4.32497 4.40320 4.45502 4.47774 4.66813 4.81835 4.83499 5.10794 5.23139 5.44353 5.48078 5.73209 9.78409 23.57184 23.75529 23.77889 23.83894 23.88910 23.89856 23.91889 23.94606 23.96488 23.96895 23.97701 23.98388 24.00000 24.03662 24.08878 24.16556 24.30098 25.83932 26.13154 26.60235 35.50564 35.54424 35.68974 50.00050 215.77606 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 O N N N 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 C C C C C C H H H H Cl H -0.155363 0.144769 -0.110067 -0.091531 0.442577 -0.432602 -0.436380 0.744685 -0.343806 -0.606853 -0.597160 -0.518624 -0.994927 -0.044841 -0.162020 0.151888 0.152962 0.154187 0.190874 0.187071 0.202592 0.162118 0.149836 0.163307 0.149514 0.144000 0.167337 0.264444 0.150880 0.137253 0.747015 0.970201 -0.126945 -0.195115 -1.128787 -0.751128 0.126671 0.141569 0.159413 0.149680 0.401601 0.139706 -0.00000 -1.45674178e+00 -1.26454362e+00 2.12488147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7027 -3.2141 0.5401 4.9328 -142.2638 -142.7445 -138.6040 -0.2361 3.5447 -1.6473 -1.0597 -1.5404 2.6001 -0.2361 3.5447 -1.6473 -68.7701 -49.2173 -10.0120 4.6561 -7.3303 -6.3047 -4.0327 5.7269 14.9207 10.4304 -6449.1110 -2914.3827 -1034.5007 28.3440 -9.5832 -62.8929 96.5283 -27.4594 -17.9140 -1491.0039 -1241.5352 -620.2393 -16.7901 32.3449 7.8737 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1359.816065 5.687E-9 4.916E-6 -0.7989829,-1.0521484,1.8511313,-0.2661481,-2.3562275,1.7612759 C01 [X(C17H20Cl1N3O1)] 1.690911 0.9215691 0.2405181 0.000001814 0.000001350 -0.000002871 -0.000004062 0.000011532 -0.000012477 -0.000004749 -0.000017164 -0.000006836 0.000006712 -0.000005008 0.000000281 -0.000004971 -0.000003075 -0.000000689 0.000009918 0.000005995 0.000011609 -0.000004490 0.000006156 -0.000001696 -0.000005286 0.000001623 -0.000014498 0.000001834 -0.000005416 0.000001483 -0.000012015 -0.000004355 0.000007021 0.000002500 -0.000007145 0.000001456 0.000001252 0.000005231 0.000002740 0.000002377 0.000000712 0.000006102 0.000013575 0.000000350 0.000004683 -0.000000258 0.000008505 0.000011636 0.000001894 -0.000001649 0.000000515 0.000000464 0.000000021 0.000000237 -0.000001052 0.000002996 -0.000001489 0.000000221 0.000002993 0.000003321 0.000000437 -0.000001709 -0.000001331 -0.000000605 -0.000003219 0.000002125 -0.000001063 0.000001058 -0.000000320 -0.000000086 0.000001358 -0.000000083 -0.000000166 0.000000901 -0.000000022 0.000000185 -0.000000838 -0.000001838 0.000003230 0.000002299 0.000000200 0.000000796 -0.000000466 -0.000000065 0.000000780 -0.000001263 0.000000013 -0.000001315 -0.000002129 -0.000000439 -0.000000847 -0.000000800 0.000001125 -0.000006608 -0.000010787 -0.000004101 0.000012515 -0.000008091 0.000004682 -0.000001738 0.000003685 0.000000371 0.000008529 0.000004872 0.000002683 -0.000009426 0.000005211 -0.000005056 -0.000002573 0.000002664 -0.000002443 0.000000158 -0.000000699 -0.000000854 -0.000003286 0.000003984 0.000001660 0.000001580 -0.000000769 -0.000000030 0.000000064 -0.000001047 -0.000001511 -0.000005523 0.000000668 -0.000003859 -0.000000717 0.000001464 -0.000001433 297.6543999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;31;32;33;34;35;36;41;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;37;38;39;40;42/rA:42nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8988,.4214,-1.2772;.8886,-2.3115,-.3321;.7753,-2.9664,.8525;-1.038,-3.3533,-.4473;3.2624,.7475,-.527;1.8834,-.0046,-.3473;4.0214,.3678,.7716;1.6069,.2585,1.1283;2.9306,.1094,1.85;2.0593,-1.5122,-.6445;2.9955,2.264,-.5643;4.0156,.3534,-1.8019;.5018,.7332,1.7066;-.2028,-2.5533,-1.0892;-.394,-3.576,.7323;4.7109,1.1618,1.066;4.6277,-.5276,.6121;2.9971,.7989,2.6936;3.0155,-.9024,2.2585;2.8919,-1.9385,-.089;2.256,-1.6223,-1.7104;2.4604,2.6062,.3252;3.9445,2.8045,-.6137;2.4058,2.5323,-1.4436;4.9112,.9712,-1.9136;4.344,-.6887,-1.7904;3.3886,.5104,-2.6842;.3749,1.1371,-.9022;-.3403,-2.1179,-2.0658;-.7905,-4.2023,1.5167;-.8266,.9733,1.0852;-3.3215,1.449,-.0787;-1.2896,2.2827,.8904;-1.6568,-.0882,.7096;-2.8987,.1393,.1244;-2.5296,2.5278,.3045;-.6686,3.1208,1.1887;-1.3318,-1.1034,.8825;-3.5252,-.6922,-.1719;-2.8773,3.5405,.1451;-4.8855,1.7501,-.8268;.575,1.0081,2.7583; Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triticonazole_E CONF13 gas EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] 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 0 297.6543999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;31;32;33;34;35;36;41;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;37;38;39;40;42/rA:42nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8988,.4214,-1.2772;.8886,-2.3115,-.3321;.7753,-2.9664,.8525;-1.038,-3.3533,-.4473;3.2624,.7475,-.527;1.8834,-.0046,-.3473;4.0214,.3678,.7716;1.6069,.2585,1.1283;2.9306,.1094,1.85;2.0593,-1.5122,-.6445;2.9955,2.264,-.5643;4.0156,.3534,-1.8019;.5018,.7332,1.7066;-.2028,-2.5533,-1.0892;-.394,-3.576,.7323;4.7109,1.1618,1.066;4.6277,-.5276,.6121;2.9971,.7989,2.6936;3.0155,-.9024,2.2585;2.8919,-1.9385,-.089;2.256,-1.6223,-1.7104;2.4604,2.6062,.3252;3.9445,2.8045,-.6137;2.4058,2.5323,-1.4436;4.9112,.9712,-1.9136;4.344,-.6887,-1.7904;3.3886,.5104,-2.6842;.3749,1.1371,-.9022;-.3403,-2.1179,-2.0658;-.7905,-4.2023,1.5167;-.8266,.9733,1.0852;-3.3215,1.449,-.0787;-1.2896,2.2827,.8904;-1.6568,-.0882,.7096;-2.8987,.1393,.1244;-2.5296,2.5278,.3045;-.6686,3.1208,1.1887;-1.3318,-1.1034,.8825;-3.5252,-.6922,-.1719;-2.8773,3.5405,.1451;-4.8855,1.7501,-.8268;.575,1.0081,2.7583; Optimization triticonazole_E CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 14 14 14 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 12 12 12 12 12 12 1 1 1 1 35 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 1.0078250 0 2 2 2 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 0 0 0 0 0 0 1 1 1 1 3 1 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triticonazole_E/gas/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 1 1 2 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 31 31 32 32 32 33 33 34 34 35 36 6 28 3 10 14 15 14 15 6 7 11 12 8 10 9 16 17 9 13 18 19 20 21 22 23 24 25 26 27 31 42 29 30 33 34 35 36 41 36 37 35 38 39 40 1.4197 0.9629 1.3584 1.4515 1.3501 1.3241 1.3227 1.3623 1.5811 1.5513 1.5402 1.5322 1.5242 1.5466 1.5555 1.0921 1.093 1.515 1.3346 1.0915 1.0945 1.0879 1.0895 1.093 1.0932 1.0923 1.0937 1.0926 1.0938 1.4861 1.0895 1.0781 1.0792 1.4024 1.3989 1.3912 1.392 1.7597 1.3931 1.0849 1.3916 1.0799 1.0824 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 3 3 10 2 14 6 6 6 7 7 11 1 1 1 5 5 8 5 5 5 9 9 16 6 6 9 7 7 7 8 8 18 2 2 2 6 6 20 5 5 5 22 22 23 5 5 5 25 25 26 8 8 31 2 2 4 3 3 4 13 13 33 35 35 36 31 31 36 31 31 35 32 32 34 32 32 33 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 28 10 14 14 15 15 7 11 12 11 12 12 5 8 10 8 10 10 9 16 17 16 17 17 9 13 13 8 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 31 42 42 4 29 29 4 30 30 33 34 34 36 41 41 36 37 37 35 38 38 34 39 39 33 40 40 110.2013 121.3612 109.5842 129.0493 102.5033 102.7413 102.423 108.66 113.6379 110.2433 113.1437 108.5616 112.8109 117.1633 104.2159 100.7264 110.0376 112.0181 106.1403 110.8959 110.4706 112.1217 110.7367 106.5386 106.6045 129.1329 123.5083 105.428 112.8434 110.9732 111.0508 109.6646 106.9093 113.8078 106.9546 107.4854 111.7711 107.8815 108.7707 111.9296 109.7263 110.7891 107.8756 108.2942 108.1025 110.0093 112.601 110.6383 107.0787 107.8107 108.5254 128.0596 116.8998 115.0188 110.2863 122.5936 127.1094 114.8844 121.7109 123.404 120.2654 121.3413 118.3772 121.0972 119.5534 119.349 121.0954 119.6062 119.2939 121.2298 119.4557 119.3131 119.1104 120.4857 120.4035 119.0659 120.1109 120.8231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D116 D117 D118 D119 28 28 28 10 14 3 3 3 14 14 14 3 3 10 10 2 2 15 15 14 14 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 1 1 5 5 10 10 1 1 1 5 5 5 8 8 8 5 5 5 16 16 16 17 17 17 6 6 6 13 13 13 6 6 9 9 8 8 42 42 13 13 34 34 13 13 33 33 36 36 41 41 35 35 41 41 31 31 37 37 31 31 38 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 13 13 13 13 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 6 6 6 3 3 10 10 10 10 10 10 14 14 14 14 15 15 14 14 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 35 35 35 35 5 8 10 15 15 6 20 21 6 20 21 4 29 4 29 4 30 2 29 3 30 1 8 10 1 8 10 1 8 10 9 16 17 9 16 17 9 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 13 9 13 9 13 2 20 21 2 20 21 2 20 21 8 18 19 8 18 19 8 18 19 7 18 19 7 18 19 31 42 31 42 33 34 33 34 36 37 36 37 35 38 35 38 34 39 34 39 33 40 33 40 32 40 32 40 32 39 32 39 -92.0846 24.195 148.5748 -179.0235 0.2115 -96.0897 27.8506 144.5134 84.8384 -151.2213 -34.5585 -0.2218 178.6661 178.9371 -2.175 -0.1401 179.5723 0.1253 -178.6998 0.0134 -179.6935 167.137 41.4228 -76.9521 50.4989 -75.2152 166.4098 -70.4693 163.8166 45.4416 -27.8742 -149.8873 92.2238 87.6207 -34.3924 -152.2813 -150.6027 87.3842 -30.5047 56.1081 175.8362 -64.8753 -55.395 64.333 -176.3785 -179.8484 -60.1204 59.1681 174.8566 -65.7936 55.844 -68.8824 50.4675 172.1051 53.8331 173.183 -65.1794 -163.3867 6.7758 -40.6554 129.5071 76.2661 -113.5714 -66.5959 172.1099 52.5758 172.199 50.9048 -68.6292 61.026 -60.2682 -179.8023 3.4751 -117.8967 122.1376 124.7036 3.3318 -116.634 -116.4497 122.1785 2.2128 23.7147 146.2447 -95.8184 -147.1396 -24.6096 93.3272 8.6024 -169.6032 177.2779 -0.9276 -110.1788 71.307 68.0552 -110.4589 179.7265 0.4985 -1.7158 179.0562 -179.8158 0.6006 1.6428 -177.9408 -0.6076 179.6227 179.6265 -0.1431 0.5341 -179.5734 -179.6996 0.1929 0.6522 -179.2395 179.8826 -0.0091 -0.5065 179.2633 179.0777 -1.1525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00144 0.00215 0.00268 0.00319 0.00397 0.00809 0.01114 0.01361 0.01524 0.01559 0.01734 0.01785 0.02174 0.02260 0.02300 0.02363 0.02568 0.02583 0.02800 0.02905 0.02976 0.03428 0.03495 0.03672 0.04053 0.04196 0.04342 0.04487 0.04547 0.04631 0.04666 0.04767 0.04834 0.04874 0.05962 0.06005 0.06120 0.06580 0.06958 0.07287 0.07302 0.07933 0.08114 0.08673 0.09449 0.10636 0.10768 0.11152 0.11423 0.11555 0.11612 0.11878 0.12168 0.12338 0.12470 0.13105 0.14184 0.14612 0.15131 0.15206 0.15560 0.15918 0.16267 0.16549 0.16767 0.17303 0.18293 0.19332 0.19554 0.19985 0.20487 0.22450 0.23095 0.23443 0.23591 0.24602 0.25415 0.25793 0.26165 0.27220 0.27919 0.28755 0.31053 0.31755 0.32383 0.32566 0.32881 0.33035 0.33214 0.33371 0.33453 0.33570 0.33794 0.34084 0.34214 0.34264 0.34294 0.35095 0.35315 0.35580 0.35975 0.36167 0.36175 0.36704 0.37070 0.37257 0.38022 0.40889 0.41140 0.41620 0.45868 0.46113 0.46253 0.50330 0.50733 0.52481 0.57874 0.59720 0.75486 Angle between quadratic step and forces= 81.22 degrees. 1 2 0.00024268 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 D116 D117 D118 D119 2.68277 1.81970 2.56694 2.74298 2.55134 2.50224 2.49955 2.57441 2.98776 2.93156 2.91057 2.89552 2.88024 2.92272 2.93940 2.06368 2.06554 2.86298 2.52198 2.06269 2.06830 2.05577 2.05884 2.06551 2.06594 2.06409 2.06688 2.06479 2.06690 2.80841 2.05881 2.03733 2.03946 2.65021 2.64358 2.62899 2.63055 3.32526 2.63265 2.05011 2.62972 2.04073 2.04549 2.04564 1.92338 2.11815 1.91261 2.25234 1.78902 1.79317 1.78762 1.89648 1.98336 1.92411 1.97473 1.89476 1.96892 2.04489 1.81891 1.75801 1.92052 1.95508 1.85250 1.93550 1.92808 1.95689 1.93272 1.85945 1.86060 2.25379 2.15563 1.84007 1.96949 1.93685 1.93820 1.91401 1.86592 1.98632 1.86671 1.87597 1.95077 1.88289 1.89841 1.95354 1.91509 1.93364 1.88279 1.89009 1.88675 1.92002 1.96526 1.93100 1.86888 1.88165 1.89413 2.23506 2.04029 2.00746 1.92486 2.13966 2.21848 2.00511 2.12426 2.15381 2.09903 2.11780 2.06607 2.11354 2.08660 2.08303 2.11351 2.08752 2.08207 2.11586 2.08490 2.08241 2.07887 2.10287 2.10144 2.07809 2.09633 2.10876 -1.60718 0.42228 2.59312 -3.12455 0.00369 -1.67708 0.48609 2.52223 1.48071 -2.63931 -0.60316 -0.00387 3.11831 3.12304 -0.03796 -0.00244 3.13413 0.00219 -3.11890 0.00023 -3.13624 2.91709 0.72296 -1.34307 0.88137 -1.31275 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2.89552 2.88020 2.92275 2.93939 2.06368 2.06555 2.86303 2.52198 2.06270 2.06829 2.05577 2.05884 2.06551 2.06594 2.06409 2.06688 2.06480 2.06690 2.80843 2.05881 2.03734 2.03946 2.65023 2.64355 2.62897 2.63055 3.32530 2.63264 2.05011 2.62974 2.04073 2.04549 2.04563 1.92337 2.11813 1.91259 2.25237 1.78903 1.79318 1.78758 1.89648 1.98338 1.92409 1.97477 1.89474 1.96889 2.04488 1.81890 1.75802 1.92056 1.95508 1.85247 1.93555 1.92805 1.95693 1.93271 1.85943 1.86062 2.25382 2.15558 1.84007 1.96943 1.93689 1.93813 1.91409 1.86593 1.98636 1.86669 1.87597 1.95079 1.88288 1.89838 1.95356 1.91509 1.93364 1.88278 1.89007 1.88674 1.92005 1.96526 1.93099 1.86886 1.88164 1.89413 2.23506 2.04029 2.00745 1.92486 2.13969 2.21845 2.00510 2.12427 2.15380 2.09898 2.11785 2.06608 2.11357 2.08659 2.08302 2.11351 2.08751 2.08208 2.11586 2.08491 2.08239 2.07886 2.10289 2.10143 2.07808 2.09634 2.10877 -1.60734 0.42211 2.59293 -3.12449 0.00360 -1.67725 0.48594 2.52205 1.48072 -2.63927 -0.60316 -0.00381 3.11838 3.12294 -0.03806 -0.00235 3.13414 0.00219 -3.11891 0.00017 -3.13622 2.91723 0.72311 -1.34294 0.88154 -1.31257 2.90457 -1.22975 2.85932 0.79327 -0.48685 -2.61644 1.60921 1.52889 -0.60070 -2.65824 -2.62890 1.52470 -0.53284 0.97922 3.06888 -1.13233 -0.96683 1.12283 -3.07838 -3.13898 -1.04932 1.03266 3.05163 -1.14850 0.97448 -1.20242 0.88064 3.00361 0.93937 3.02242 -1.13779 -2.85146 0.11843 -0.70943 2.26047 1.33129 -1.98200 -1.16236 3.00383 0.91759 3.00542 0.88842 -1.19782 1.06505 -1.05195 -3.13818 0.06110 -2.05711 2.13227 2.17700 0.05879 -2.03501 -2.03193 2.13305 0.03925 0.41353 2.55197 -1.67282 -2.56845 -0.43001 1.62839 0.14998 -2.96018 3.09393 -0.01623 -1.92264 1.24488 1.18801 -1.92765 3.13680 0.00869 -0.02996 3.12511 -3.13836 0.01051 0.02869 -3.10563 -0.01061 3.13501 3.13507 -0.00249 0.00933 -3.13415 -3.13635 0.00336 0.01139 -3.12831 3.13954 -0.00016 -0.00884 3.12873 3.12548 -0.02014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001157 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.090146e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 31 31 32 32 32 33 33 34 34 35 36 6 28 3 10 14 15 14 15 6 7 11 12 8 10 9 16 17 9 13 18 19 20 21 22 23 24 25 26 27 31 42 29 30 33 34 35 36 41 36 37 35 38 39 40 1.4197 0.9629 1.3584 1.4515 1.3501 1.3241 1.3227 1.3623 1.5811 1.5513 1.5402 1.5322 1.5242 1.5466 1.5555 1.0921 1.093 1.515 1.3346 1.0915 1.0945 1.0879 1.0895 1.093 1.0932 1.0923 1.0937 1.0926 1.0938 1.4861 1.0895 1.0781 1.0792 1.4024 1.3989 1.3912 1.392 1.7597 1.3931 1.0849 1.3916 1.0799 1.0824 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 10 2 14 6 6 6 7 7 11 1 1 1 5 5 8 5 5 5 9 9 16 6 6 9 7 7 7 8 8 18 2 2 2 6 6 20 5 5 5 22 22 23 5 5 5 25 25 26 8 8 31 2 2 4 3 3 4 13 13 33 35 35 36 31 31 36 31 31 35 32 32 34 32 32 33 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 28 10 14 14 15 15 7 11 12 11 12 12 5 8 10 8 10 10 9 16 17 16 17 17 9 13 13 8 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 31 42 42 4 29 29 4 30 30 33 34 34 36 41 41 36 37 37 35 38 38 34 39 39 33 40 40 110.2013 121.3612 109.5842 129.0493 102.5033 102.7413 102.423 108.66 113.6379 110.2433 113.1437 108.5616 112.8109 117.1633 104.2159 100.7264 110.0376 112.0181 106.1403 110.8959 110.4706 112.1217 110.7367 106.5386 106.6045 129.1329 123.5083 105.428 112.8434 110.9732 111.0508 109.6646 106.9093 113.8078 106.9546 107.4854 111.7711 107.8815 108.7707 111.9296 109.7263 110.7891 107.8756 108.2942 108.1025 110.0093 112.601 110.6383 107.0787 107.8107 108.5254 128.0596 116.8998 115.0188 110.2863 122.5936 127.1094 114.8844 121.7109 123.404 120.2654 121.3413 118.3772 121.0972 119.5534 119.349 121.0954 119.6062 119.2939 121.2298 119.4557 119.3131 119.1104 120.4857 120.4035 119.0659 120.1109 120.8231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 28 28 28 10 14 3 3 3 14 14 14 3 3 10 10 2 2 15 15 14 14 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 1 1 5 5 10 10 1 1 1 5 5 5 8 8 8 5 5 5 16 16 16 17 17 17 6 6 6 13 13 13 6 6 9 9 8 8 42 42 13 13 34 34 13 13 33 33 36 36 41 41 35 35 41 41 31 31 37 37 31 31 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 13 13 13 13 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 6 6 6 3 3 10 10 10 10 10 10 14 14 14 14 15 15 14 14 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 35 35 35 5 8 10 15 15 6 20 21 6 20 21 4 29 4 29 4 30 2 29 3 30 1 8 10 1 8 10 1 8 10 9 16 17 9 16 17 9 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 13 9 13 9 13 2 20 21 2 20 21 2 20 21 8 18 19 8 18 19 8 18 19 7 18 19 7 18 19 31 42 31 42 33 34 33 34 36 37 36 37 35 38 35 38 34 39 34 39 33 40 33 40 32 40 32 40 32 39 32 -92.0846 24.195 148.5748 -179.0235 0.2115 -96.0897 27.8506 144.5134 84.8384 -151.2213 -34.5585 -0.2218 178.6661 178.9371 -2.175 -0.1401 179.5723 0.1253 -178.6998 0.0134 -179.6935 167.137 41.4228 -76.9521 50.4989 -75.2152 166.4098 -70.4693 163.8166 45.4416 -27.8742 -149.8873 92.2238 87.6207 -34.3924 -152.2813 -150.6027 87.3842 -30.5047 56.1081 175.8362 -64.8753 -55.395 64.333 -176.3785 -179.8484 -60.1204 59.1681 174.8566 -65.7936 55.844 -68.8824 50.4675 172.1051 53.8331 173.183 -65.1794 -163.3867 6.7758 -40.6554 129.5071 76.2661 -113.5714 -66.5959 172.1099 52.5758 172.199 50.9048 -68.6292 61.026 -60.2682 -179.8023 3.4751 -117.8967 122.1376 124.7036 3.3318 -116.634 -116.4497 122.1785 2.2128 23.7147 146.2447 -95.8184 -147.1396 -24.6096 93.3272 8.6024 -169.6032 177.2779 -0.9276 -110.1788 71.307 68.0552 -110.4589 179.7265 0.4985 -1.7158 179.0562 -179.8158 0.6006 1.6428 -177.9408 -0.6076 179.6227 179.6265 -0.1431 0.5341 -179.5734 -179.6996 0.1929 0.6522 -179.2395 179.8826 -0.0091 -0.5065 179.2633 179.0777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 634 A 612 A 612 969 634 84 84 1995.3505938389 42 42 42 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 -0.0548401466 0.000000 2.891716 0.000000 4.003547 1.358364 0.000000 4.323069 2.193319 2.264361 0.000000 2.501111 3.876901 4.677846 5.942814 0.000000 1.419660 2.512267 3.382287 4.445060 1.581053 0.000000 3.735022 4.267407 4.654084 6.397638 1.551313 2.441636 0.000000 2.512796 3.041989 3.341856 4.745920 2.391609 1.524156 2.443067 0.000000 3.742307 3.846097 3.886060 5.746188 2.483470 2.436817 1.555463 1.515023 0.000000 2.342212 1.451525 2.450377 3.608615 2.562721 1.546639 3.064172 2.546107 3.100210 0.000000 2.880823 5.042566 5.856062 6.916422 1.540206 2.535789 2.536192 2.968935 3.236499 3.891300 0.000000 3.161342 4.363442 5.344749 6.411989 1.532245 2.605797 2.573488 3.794248 3.817446 2.940587 2.494490 0.000000 3.026169 3.684607 3.806814 4.869337 3.551085 2.582957 3.659906 1.334574 2.511734 3.604881 3.703826 4.979970 0.000000 3.177776 1.350109 2.213005 1.322704 4.818652 3.376178 5.462505 4.012333 5.054467 2.529608 5.806124 5.172225 4.372001 0.000000 4.657163 2.092193 1.324128 1.362317 5.800721 4.371174 5.920357 4.343297 5.087730 3.489079 6.875698 6.427050 4.507921 2.097686 0.000000 4.535484 5.350536 5.707590 7.465017 2.192631 3.369413 1.092051 3.233312 2.211646 4.136042 2.610618 3.059711 4.279052 6.526217 6.972665 0.000000 4.286496 4.249040 4.565797 6.419283 2.187996 2.953826 1.093038 3.163725 2.195034 3.024039 3.440985 2.641567 4.450858 5.507396 5.875766 1.751252 0.000000 4.506891 4.824451 4.743831 6.587003 3.231947 3.336640 2.220169 2.162113 1.091530 4.166929 3.572096 4.630870 2.684171 5.982165 5.872496 2.391176 2.958225 0.000000 4.328252 3.635982 3.354906 5.455206 3.246908 2.979608 2.199115 2.146911 1.094497 3.116597 4.241971 4.366198 3.049358 4.928466 4.593685 2.925270 2.334567 1.756224 0.000000 3.309559 2.052153 2.534349 4.192180 2.746573 2.196282 2.708330 2.821244 2.820457 1.087867 4.230480 3.073988 4.009274 3.309919 3.762064 3.775484 2.344142 3.904732 2.568866 0.000000 2.491322 2.060154 3.250748 3.929678 2.833607 2.147992 3.638283 3.466537 4.016280 1.089491 4.118708 2.647262 4.505733 2.701573 4.099546 4.635318 3.495275 5.080019 4.104489 1.770088 0.000000 3.127174 5.204429 5.845655 6.953521 2.196446 2.757081 2.765214 2.623896 2.963108 4.249978 1.093019 3.466752 3.041717 5.976105 6.821506 2.774917 3.821000 3.027116 4.044280 4.583851 4.697447 0.000000 3.923674 5.965839 6.745188 7.922895 2.168896 3.494329 2.804057 3.870500 3.789652 4.710525 1.093249 2.724878 4.639596 6.792118 7.832353 2.471394 3.615582 3.982239 4.780607 4.886664 4.863221 1.767333 0.000000 2.598944 5.196125 6.177948 6.891551 2.181627 2.812611 3.493184 3.524634 4.122370 4.137256 1.092268 2.732674 4.097037 5.726648 7.062971 3.672926 4.304138 4.524463 5.086738 4.696737 4.165924 1.771226 1.769270 0.000000 4.099527 5.427542 6.345228 7.499652 2.165859 3.545839 2.892409 4.547399 4.339351 3.988894 2.676106 1.093747 5.710050 6.265391 7.471505 2.992427 2.950568 4.991942 4.950797 3.984123 3.717232 3.700243 2.446475 2.989098 0.000000 3.655819 4.086550 4.990875 6.153923 2.197377 2.933451 2.789947 4.111850 3.985863 2.685383 3.469838 1.092642 5.386380 4.964115 6.095071 3.423127 2.424501 4.912547 4.266606 2.562344 2.288652 4.345115 3.707656 3.775140 1.758438 0.000000 2.861217 4.443571 5.605902 6.287075 2.173815 2.827001 3.516124 4.215774 4.574896 3.165217 2.779117 1.093754 5.259484 4.982875 6.532985 4.029525 3.671271 5.399733 5.154174 3.602658 2.603813 3.782919 3.139887 2.567678 1.767600 1.774706 0.000000 0.962945 3.532891 4.480839 4.729350 2.937758 1.971506 4.085356 2.532320 3.893919 3.149969 2.872596 3.831235 2.642909 3.740017 5.047368 4.761906 4.811472 4.463177 4.595905 4.056536 3.436019 2.830933 3.950401 2.522813 4.650632 4.458282 3.556788 0.000000 2.933536 2.133842 3.237438 2.152351 4.853652 3.516238 5.766577 4.431848 5.567195 2.853977 5.708141 5.015045 4.803038 1.078111 3.155716 6.788173 5.863512 6.503679 5.606976 3.793024 2.666979 5.989811 6.685673 5.436248 6.094574 4.905245 4.603824 3.529908 0.000000 5.660295 3.132577 2.102470 2.153958 6.715955 5.314627 6.677966 5.079152 5.705191 4.475372 7.776708 7.407170 5.105483 3.139307 1.079237 7.696886 6.608984 6.383057 5.091675 4.611202 5.133397 7.638314 8.720949 8.020948 8.428640 7.046007 7.571183 5.976483 4.169180 0.000000 2.977006 3.967473 4.259351 4.594901 4.401214 3.217547 4.895726 2.536759 3.930449 4.183083 4.358348 5.671557 1.486147 4.189790 4.583467 5.540787 5.676794 4.151900 4.433647 4.866668 4.904637 3.748095 5.385442 4.390218 6.474186 6.145472 5.673689 2.328111 4.440828 5.193741 0.000000 4.505919 5.650709 6.094841 5.330339 6.636338 5.410708 7.470577 5.211876 6.678599 6.167804 6.387825 7.615923 4.279900 5.173586 5.871875 8.118649 8.220293 6.930571 7.151886 7.076793 6.572989 5.910338 7.410643 5.986513 8.448171 8.139992 7.259106 3.799802 5.055580 6.394461 2.793791 0.000000 3.598910 5.229346 5.640835 5.798093 5.008706 4.102651 5.646910 3.541763 4.842997 5.288912 4.525343 6.254273 2.505268 5.337363 5.928909 6.106859 6.556640 4.881488 5.527296 6.021834 5.880925 3.806106 5.470852 4.377916 6.930524 6.910406 6.148543 2.701207 5.385722 6.534321 1.402432 2.400590 0.000000 3.276894 3.536564 3.770918 3.518871 5.140633 3.695500 5.696753 3.308684 4.731176 4.203636 5.366463 6.219171 2.515620 3.380320 3.709466 6.498986 6.300540 5.136313 4.989227 4.975084 4.849728 4.935405 6.441488 5.292243 7.151313 6.528400 6.109981 2.868206 3.681805 4.281146 1.398923 2.399095 2.405967 0.000000 4.057739 4.534127 4.865571 3.998395 6.225244 4.807433 6.954006 4.617659 6.079453 5.282072 6.303184 7.180784 3.797329 3.998838 4.521768 7.735517 7.571565 6.464991 6.373166 6.155744 5.748114 5.903012 7.380868 6.026862 8.114155 7.537162 6.896087 3.572914 4.054289 5.023204 2.431492 1.391204 2.787526 1.391589 0.000000 4.323454 5.958831 6.434970 6.113694 6.116201 5.129507 6.913635 4.789458 6.168541 6.187056 5.599174 7.211361 3.791526 5.759673 6.480737 7.407459 7.788182 6.264233 6.806786 7.035205 6.647186 4.990589 6.544665 5.235814 7.918786 7.872748 6.930120 3.438886 5.656285 7.056078 2.434290 1.392025 1.393138 2.787304 2.423561 0.000000 3.977903 5.852082 6.265100 6.687794 4.901924 4.317369 5.454195 3.657041 4.739155 5.680320 4.151217 6.208328 2.708908 6.131960 6.717898 5.726387 6.457006 4.592650 5.559025 6.317024 6.281320 3.286440 4.962749 4.089910 6.736343 6.965113 6.186598 3.065249 6.176016 7.331419 2.155707 3.382173 1.084872 3.391640 3.872384 2.144011 0.000000 3.459033 2.804452 2.812754 2.630004 5.149682 3.613445 5.552716 3.248264 4.535978 3.741412 5.670754 6.158110 2.722936 2.695261 2.648741 6.455890 5.993290 5.063378 4.564261 4.413643 4.456973 5.334029 6.734182 5.709531 7.148184 6.287366 6.132512 3.334276 3.271824 3.209150 2.146851 3.376057 3.386387 1.079907 2.138737 3.867067 4.286818 0.000000 4.693999 4.704167 4.971476 3.652838 6.947685 5.454902 7.678798 5.378944 6.812367 5.664103 7.170224 7.785439 4.666636 3.917041 4.351799 8.532455 8.192099 7.278361 6.980798 6.537468 6.054270 6.852249 8.259411 6.869593 8.773386 8.033906 7.453729 4.369197 3.970242 4.759295 3.411219 2.152914 3.869954 2.152396 1.082429 3.403903 4.954808 2.468181 0.000000 5.100030 6.975307 7.495425 7.159464 6.778532 5.955996 7.619041 5.643241 6.957786 7.107934 6.051656 7.839641 4.662322 6.768349 7.560130 8.005451 8.549354 6.965569 7.676641 7.959687 7.513207 5.421805 6.903170 5.608169 8.455726 8.589469 7.513149 4.177288 6.583421 8.135518 3.417465 2.149761 2.158261 3.869777 3.401301 1.082504 2.478672 4.949508 4.293673 0.000000 5.952047 7.076802 7.557105 6.402448 8.214863 7.009038 9.154122 6.942552 8.423135 7.675027 7.902138 9.062631 6.039491 6.365186 7.139408 9.799001 9.887295 8.685226 8.887109 8.639285 7.947037 7.484805 8.895285 7.359078 9.887514 9.594807 8.570166 5.296532 6.095505 7.595504 4.553395 1.759653 4.020336 4.020466 2.728871 2.726762 4.870715 4.867523 2.871217 2.860620 0.000000 4.090712 4.546293 4.412396 5.648001 4.252461 3.518837 4.029187 2.069711 2.679845 4.487069 4.298279 5.749887 1.089476 5.300177 5.104681 4.471344 4.836173 2.431954 3.139438 4.707118 5.451056 3.468166 5.094177 4.830215 6.374167 6.146124 6.146916 3.668206 5.820791 5.527645 2.182910 4.840019 2.930936 3.221789 4.445094 4.238970 2.910859 3.407754 5.318716 5.015959 6.574232 0.000000 C17H20ClN3O 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 0 297.6543999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;31;32;33;34;35;36;41;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;37;38;39;40;42/rA:42nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6403,-.5375,-1.3004;-1.2343,2.1308,-.3574;-1.2844,2.7914,.8285;.4247,3.5632,-.4407;-2.8905,-1.3668,-.5902;-1.7089,-.336,-.3877;-3.735,-1.163,.695;-1.407,-.5378,1.0926;-2.7437,-.6791,1.7916;-2.2001,1.0992,-.6889;-2.3029,-2.7901,-.6217;-3.6894,-1.1403,-1.878;-.2355,-.7652,1.69;-.2079,2.604,-1.096;-.2718,3.6386,.7277;-4.2424,-2.0876,.9784;-4.5171,-.4186,.5246;-2.6743,-1.3692,2.6345;-3.0512,.2896,2.1978;-3.1141,1.3347,-.148;-2.398,1.1676,-1.7581;-1.7217,-3.0118,.277;-3.1123,-3.5221,-.6868;-1.6546,-2.9228,-1.4907;-4.429,-1.936,-2.0044;-4.2345,-.1933,-1.8729;-3.0286,-1.1562,-2.7494;.0191,-1.1247,-.916;.0364,2.2112,-2.0698;-.0326,4.3333,1.5182;1.1237,-.712,1.0914;3.6816,-.6363,-.0296;1.8608,-1.8906,.9055;1.7121,.5043,.7291;2.9835,.5511,.1653;3.1341,-1.8614,.3409;1.4298,-2.8434,1.1939;1.1734,1.4253,.8957;3.4213,1.4988,-.121;3.6943,-2.775,.1883;5.2861,-.5916,-.7508;-.2654,-1.0525,2.7405; 0.3898720 0.1878183 0.1507065 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= 612 RedAO= T EigKep= 1.02D-06 NBF= 612 NBsUse= 610 1.00D-06 EigRej= 8.81D-07 NBFU= 610 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= 629 629 629 629 629 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.81606504158 -1359.81606504163 -0.000000000050 -1359.81606504 2 1.354828334148e+03 -7.175896198961e+03 2.465956046079e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12979 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 840000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.70% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 2.68D+02 7.78D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 6.23D+01 1.88D+00. 126 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 6.25D-01 6.23D-02. 126 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 3.34D-03 4.78D-03. 126 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 8.17D-06 1.79D-04. 118 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 1.43D-08 9.20D-06. 36 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 1.87D-11 2.84D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 2.05D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 787 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.300 9.527 218.937 -14.609 2.303 184.381 395.630 11.884 339.120 -35.559 1.349 303.111 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT108637.900S Sun Aug 8 21:32:25 2021 -101.55583 -19.13899 -14.40715 -14.34405 -14.30934 -10.25502 -10.24488 -10.24157 -10.23345 -10.22202 -10.20148 -10.20074 -10.19683 -10.19661 -10.19570 -10.19255 -10.18897 -10.18654 -10.18421 -10.18147 -10.17157 -10.16894 -9.47039 -7.23495 -7.22525 -7.22490 -1.08879 -1.04862 -0.91450 -0.90112 -0.87277 -0.85307 -0.84824 -0.80249 -0.76950 -0.76443 -0.75837 -0.72212 -0.69999 -0.67653 -0.64895 -0.63618 -0.63248 -0.60882 -0.60021 -0.58157 -0.56171 -0.54252 -0.53626 -0.50010 -0.49486 -0.48784 -0.48005 -0.47409 -0.46765 -0.46136 -0.45368 -0.44296 -0.44185 -0.43836 -0.42908 -0.42671 -0.41192 -0.40654 -0.40381 -0.39416 -0.39218 -0.37859 -0.37243 -0.37041 -0.36142 -0.35033 -0.34110 -0.33830 -0.33678 -0.33139 -0.31907 -0.30118 -0.28845 -0.28625 -0.27941 -0.27560 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2.42453 2.43672 2.45306 2.45379 2.46413 2.47929 2.48326 2.49457 2.51149 2.52297 2.53541 2.54317 2.54842 2.55150 2.55473 2.56115 2.57083 2.58243 2.59832 2.60813 2.62361 2.62916 2.63984 2.65848 2.67058 2.67250 2.67908 2.69450 2.69713 2.70458 2.71290 2.71962 2.73095 2.73958 2.74967 2.75863 2.76768 2.77099 2.77923 2.78873 2.79398 2.80754 2.81618 2.82408 2.83575 2.84232 2.85245 2.86208 2.88016 2.88313 2.90701 2.92330 2.92962 2.94116 2.95652 2.95839 2.97482 2.97713 2.99346 3.01185 3.02009 3.03140 3.05268 3.07355 3.07702 3.09323 3.11870 3.12860 3.13884 3.14730 3.16900 3.17272 3.19041 3.20456 3.21409 3.24421 3.25890 3.26844 3.30241 3.32859 3.35262 3.39689 3.42041 3.47667 3.50698 3.53187 3.55840 3.58296 3.59983 3.63922 3.66940 3.68122 3.70876 3.72380 3.74021 3.78788 3.79987 3.82015 3.82807 3.83178 3.84067 3.86687 3.91675 3.93751 3.95859 3.96409 3.98707 4.02046 4.10240 4.12978 4.13986 4.15457 4.17192 4.19758 4.24138 4.30478 4.32497 4.40320 4.45502 4.47774 4.66813 4.81835 4.83499 5.10794 5.23139 5.44353 5.48078 5.73209 9.78409 23.57184 23.75529 23.77889 23.83894 23.88910 23.89856 23.91889 23.94606 23.96488 23.96895 23.97701 23.98388 24.00000 24.03662 24.08878 24.16556 24.30098 25.83932 26.13154 26.60235 35.50564 35.54424 35.68974 50.00050 215.77606 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 O N N N 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 C C C C C C H H H H Cl H -0.155363 0.144769 -0.110067 -0.091531 0.442577 -0.432602 -0.436380 0.744685 -0.343806 -0.606853 -0.597160 -0.518624 -0.994926 -0.044841 -0.162020 0.151888 0.152962 0.154187 0.190874 0.187071 0.202592 0.162118 0.149836 0.163307 0.149514 0.144000 0.167337 0.264444 0.150880 0.137253 0.747015 0.970201 -0.126945 -0.195115 -1.128787 -0.751128 0.126671 0.141569 0.159413 0.149680 0.401601 0.139706 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 31 32 33 34 35 36 41 O N N N C C C C C C C C C C C C C C C C C Cl 0.109081 0.144769 -0.110067 -0.091531 0.442577 -0.432602 -0.131530 0.744685 0.001255 -0.217191 -0.121900 -0.057773 -0.855220 0.106039 -0.024768 0.747015 0.970201 -0.000274 -0.053546 -0.969374 -0.601448 0.401601 -0.00000 -1.45674184e+00 -1.26454375e+00 2.12488752e-01 2.84299834e+02 9.52662513e+00 2.18936808e+02 -1.46091862e+01 2.30272103e+00 1.84381326e+02 -5.5587 -3.1199 -0.0019 -0.0017 -0.0010 5.8523 15.0600 28.8740 44.0601 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0503 28.8489 44.0563 63.0327 82.4469 101.8838 105.0606 116.4977 141.5901 184.9552 194.0850 241.4283 248.2980 252.6755 277.4044 284.9402 289.3033 308.0596 327.9044 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_E/gas/CONF13/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triticonazole_E CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 14 14 14 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 12 12 12 12 12 12 1 1 1 1 35 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 1.0078250 0 2 2 2 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 0 0 0 0 0 0 1 1 1 1 3 1 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;31;32;33;34;35;36;41;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;37;38;39;40;42/rA:42nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6403,-.5375,-1.3004;-1.2343,2.1308,-.3574;-1.2844,2.7914,.8285;.4247,3.5632,-.4407;-2.8905,-1.3668,-.5902;-1.7089,-.336,-.3877;-3.735,-1.163,.695;-1.407,-.5378,1.0926;-2.7437,-.6791,1.7916;-2.2001,1.0992,-.6889;-2.3029,-2.7901,-.6217;-3.6894,-1.1403,-1.878;-.2355,-.7652,1.69;-.2079,2.604,-1.096;-.2718,3.6386,.7277;-4.2424,-2.0876,.9784;-4.5171,-.4186,.5246;-2.6743,-1.3692,2.6345;-3.0512,.2896,2.1978;-3.1141,1.3347,-.148;-2.398,1.1676,-1.7581;-1.7217,-3.0118,.277;-3.1123,-3.5221,-.6868;-1.6546,-2.9228,-1.4907;-4.429,-1.936,-2.0044;-4.2345,-.1933,-1.8729;-3.0286,-1.1562,-2.7494;.0191,-1.1247,-.916;.0364,2.2112,-2.0698;-.0326,4.3333,1.5182;1.1237,-.712,1.0914;3.6816,-.6363,-.0296;1.8608,-1.8906,.9055;1.7121,.5043,.7291;2.9835,.5511,.1653;3.1341,-1.8614,.3409;1.4298,-2.8434,1.1939;1.1734,1.4253,.8957;3.4213,1.4988,-.121;3.6943,-2.775,.1883;5.2861,-.5916,-.7508;-.2654,-1.0525,2.7405; 0.3898720 0.1878183 0.1507065 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= 612 RedAO= T EigKep= 1.02D-06 NBF= 612 NBsUse= 610 1.00D-06 EigRej= 8.81D-07 NBFU= 610 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= 629 629 629 629 629 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.81606504154 -1359.81606504175 -0.000000000211 -1359.81606504 2 1.354828334104e+03 -7.175896199145e+03 2.465956046308e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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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26.13154 26.60235 35.50564 35.54424 35.68974 50.00050 215.77606 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 O N N N 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 C C C C C C H H H H Cl H -0.155363 0.144769 -0.110067 -0.091531 0.442577 -0.432602 -0.436380 0.744685 -0.343806 -0.606853 -0.597160 -0.518624 -0.994926 -0.044841 -0.162020 0.151888 0.152962 0.154187 0.190874 0.187071 0.202592 0.162118 0.149836 0.163307 0.149514 0.144000 0.167337 0.264444 0.150880 0.137253 0.747015 0.970201 -0.126945 -0.195115 -1.128787 -0.751128 0.126671 0.141569 0.159413 0.149680 0.401601 0.139706 -0.00000 -3.7027 -3.2141 0.5401 4.9328 -142.2638 -142.7445 -138.6040 -0.2361 3.5447 -1.6473 -1.0597 -1.5404 2.6001 -0.2361 3.5447 -1.6473 -68.7701 -49.2173 -10.0120 4.6561 -7.3303 -6.3046 -4.0327 5.7269 14.9207 10.4304 -6449.1110 -2914.3827 -1034.5007 28.3440 -9.5832 -62.8929 96.5283 -27.4594 -17.9140 -1491.0039 -1241.5352 -620.2393 -16.7901 32.3449 7.8737 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS23 PAULAPLA 2021-08-08T00:00:00.000 0 Wavefunction triticonazole_E CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.816065 RMSD=7.502e-10 Dipole=1.6909111,0.9215691,0.2405187 Quadrupole=-0.798985,-1.0521483,1.8511333,-0.266148,-2.3562283,1.7612759 PG=C01 [X(C17H20Cl1N3O1)] 0 0.8988325491 0.4214472901 -1.2771714179 0 0.8885965556 -2.3114695086 -0.3321410809 0 0.7752805333 -2.9664244265 0.8524885346 0 -1.0380488165 -3.3533049402 -0.4473164155 0 3.2624188145 0.747507858 -0.5270389738 0 1.8833693601 -0.0045929355 -0.3473272356 0 4.0213546899 0.3677845385 0.7715750867 0 1.6069388101 0.2585226865 1.1282771439 0 2.930630134 0.1094283904 1.8500169479 0 2.0592950165 -1.5121919026 -0.6444620303 0 2.9955114834 2.263954724 -0.5642598145 0 4.0155853793 0.3533893267 -1.8018663018 0 0.5018255692 0.7332449326 1.7065956131 0 -0.2028264918 -2.5533242302 -1.0891726437 0 -0.3940336992 -3.575999515 0.7323274594 0 4.7109062525 1.161750506 1.066044947 0 4.6276548738 -0.5275884568 0.6120780644 0 2.9970826184 0.7989292642 2.6935869909 0 3.0154957183 -0.9024417059 2.258478005 0 2.8918583175 -1.9384619595 -0.0889565152 0 2.2560124119 -1.6223452274 -1.7103700056 0 2.4603696086 2.6062005094 0.3252246127 0 3.9444625716 2.8045480585 -0.6137069356 0 2.4058079632 2.5323306509 -1.4436194251 0 4.9111662422 0.971237323 -1.9135894945 0 4.3440159181 -0.6886610395 -1.7903807423 0 3.3885932665 0.5104362728 -2.6842015253 0 0.3748730514 1.137072987 -0.9021922359 0 -0.3403073444 -2.1178873265 -2.0658083146 0 -0.7905265404 -4.2023127918 1.5167231446 0 -0.8266434903 0.9733427122 1.0851805401 0 -3.32148964 1.4490455353 -0.0787424218 0 -1.2896146248 2.2827464232 0.8904124494 0 -1.6567854054 -0.0881518243 0.7095742519 0 -2.898699942 0.1393001547 0.1243946736 0 -2.5295607994 2.5278044047 0.3044833258 0 -0.6685704018 3.1207507812 1.1887406462 0 -1.3317803712 -1.1033683756 0.8825071918 0 -3.5251807462 -0.6921840228 -0.1719310599 0 -2.8772953257 3.5404704294 0.1450998038 0 -4.8855277774 1.7500517339 -0.8267784537 0 0.575007002 1.0081304184 2.758279809 Gaussian 16 8-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 297.6543999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;31;32;33;34;35;36;41;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;37;38;39;40;42/rA:42nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8988,.4214,-1.2772;.8886,-2.3115,-.3321;.7753,-2.9664,.8525;-1.038,-3.3533,-.4473;3.2624,.7475,-.527;1.8834,-.0046,-.3473;4.0214,.3678,.7716;1.6069,.2585,1.1283;2.9306,.1094,1.85;2.0593,-1.5122,-.6445;2.9955,2.264,-.5643;4.0156,.3534,-1.8019;.5018,.7332,1.7066;-.2028,-2.5533,-1.0892;-.394,-3.576,.7323;4.7109,1.1618,1.066;4.6277,-.5276,.6121;2.9971,.7989,2.6936;3.0155,-.9024,2.2585;2.8919,-1.9385,-.089;2.256,-1.6223,-1.7104;2.4604,2.6062,.3252;3.9445,2.8045,-.6137;2.4058,2.5323,-1.4436;4.9112,.9712,-1.9136;4.344,-.6887,-1.7904;3.3886,.5104,-2.6842;.3749,1.1371,-.9022;-.3403,-2.1179,-2.0658;-.7905,-4.2023,1.5167;-.8266,.9733,1.0852;-3.3215,1.449,-.0787;-1.2896,2.2827,.8904;-1.6568,-.0882,.7096;-2.8987,.1393,.1244;-2.5296,2.5278,.3045;-.6686,3.1208,1.1887;-1.3318,-1.1034,.8825;-3.5252,-.6922,-.1719;-2.8773,3.5405,.1451;-4.8855,1.7501,-.8268;.575,1.0081,2.7583; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_E/gas/CONF13/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triticonazole_E CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 14 14 14 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 12 12 12 12 12 12 1 1 1 1 35 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 1.0078250 0 2 2 2 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 0 0 0 0 0 0 1 1 1 1 3 1 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1995.3505938389 42 42 42 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 -0.0548401466 0.000000 2.891716 0.000000 4.003547 1.358364 0.000000 4.323069 2.193319 2.264361 0.000000 2.501111 3.876901 4.677846 5.942814 0.000000 1.419660 2.512267 3.382287 4.445060 1.581053 0.000000 3.735022 4.267407 4.654084 6.397638 1.551313 2.441636 0.000000 2.512796 3.041989 3.341856 4.745920 2.391609 1.524156 2.443067 0.000000 3.742307 3.846097 3.886060 5.746188 2.483470 2.436817 1.555463 1.515023 0.000000 2.342212 1.451525 2.450377 3.608615 2.562721 1.546639 3.064172 2.546107 3.100210 0.000000 2.880823 5.042566 5.856062 6.916422 1.540206 2.535789 2.536192 2.968935 3.236499 3.891300 0.000000 3.161342 4.363442 5.344749 6.411989 1.532245 2.605797 2.573488 3.794248 3.817446 2.940587 2.494490 0.000000 3.026169 3.684607 3.806814 4.869337 3.551085 2.582957 3.659906 1.334574 2.511734 3.604881 3.703826 4.979970 0.000000 3.177776 1.350109 2.213005 1.322704 4.818652 3.376178 5.462505 4.012333 5.054467 2.529608 5.806124 5.172225 4.372001 0.000000 4.657163 2.092193 1.324128 1.362317 5.800721 4.371174 5.920357 4.343297 5.087730 3.489079 6.875698 6.427050 4.507921 2.097686 0.000000 4.535484 5.350536 5.707590 7.465017 2.192631 3.369413 1.092051 3.233312 2.211646 4.136042 2.610618 3.059711 4.279052 6.526217 6.972665 0.000000 4.286496 4.249040 4.565797 6.419283 2.187996 2.953826 1.093038 3.163725 2.195034 3.024039 3.440985 2.641567 4.450858 5.507396 5.875766 1.751252 0.000000 4.506891 4.824451 4.743831 6.587003 3.231947 3.336640 2.220169 2.162113 1.091530 4.166929 3.572096 4.630870 2.684171 5.982165 5.872496 2.391176 2.958225 0.000000 4.328252 3.635982 3.354906 5.455206 3.246908 2.979608 2.199115 2.146911 1.094497 3.116597 4.241971 4.366198 3.049358 4.928466 4.593685 2.925270 2.334567 1.756224 0.000000 3.309559 2.052153 2.534349 4.192180 2.746573 2.196282 2.708330 2.821244 2.820457 1.087867 4.230480 3.073988 4.009274 3.309919 3.762064 3.775484 2.344142 3.904732 2.568866 0.000000 2.491322 2.060154 3.250748 3.929678 2.833607 2.147992 3.638283 3.466537 4.016280 1.089491 4.118708 2.647262 4.505733 2.701573 4.099546 4.635318 3.495275 5.080019 4.104489 1.770088 0.000000 3.127174 5.204429 5.845655 6.953521 2.196446 2.757081 2.765214 2.623896 2.963108 4.249978 1.093019 3.466752 3.041717 5.976105 6.821506 2.774917 3.821000 3.027116 4.044280 4.583851 4.697447 0.000000 3.923674 5.965839 6.745188 7.922895 2.168896 3.494329 2.804057 3.870500 3.789652 4.710525 1.093249 2.724878 4.639596 6.792118 7.832353 2.471394 3.615582 3.982239 4.780607 4.886664 4.863221 1.767333 0.000000 2.598944 5.196125 6.177948 6.891551 2.181627 2.812611 3.493184 3.524634 4.122370 4.137256 1.092268 2.732674 4.097037 5.726648 7.062971 3.672926 4.304138 4.524463 5.086738 4.696737 4.165924 1.771226 1.769270 0.000000 4.099527 5.427542 6.345228 7.499652 2.165859 3.545839 2.892409 4.547399 4.339351 3.988894 2.676106 1.093747 5.710050 6.265391 7.471505 2.992427 2.950568 4.991942 4.950797 3.984123 3.717232 3.700243 2.446475 2.989098 0.000000 3.655819 4.086550 4.990875 6.153923 2.197377 2.933451 2.789947 4.111850 3.985863 2.685383 3.469838 1.092642 5.386380 4.964115 6.095071 3.423127 2.424501 4.912547 4.266606 2.562344 2.288652 4.345115 3.707656 3.775140 1.758438 0.000000 2.861217 4.443571 5.605902 6.287075 2.173815 2.827001 3.516124 4.215774 4.574896 3.165217 2.779117 1.093754 5.259484 4.982875 6.532985 4.029525 3.671271 5.399733 5.154174 3.602658 2.603813 3.782919 3.139887 2.567678 1.767600 1.774706 0.000000 0.962945 3.532891 4.480839 4.729350 2.937758 1.971506 4.085356 2.532320 3.893919 3.149969 2.872596 3.831235 2.642909 3.740017 5.047368 4.761906 4.811472 4.463177 4.595905 4.056536 3.436019 2.830933 3.950401 2.522813 4.650632 4.458282 3.556788 0.000000 2.933536 2.133842 3.237438 2.152351 4.853652 3.516238 5.766577 4.431848 5.567195 2.853977 5.708141 5.015045 4.803038 1.078111 3.155716 6.788173 5.863512 6.503679 5.606976 3.793024 2.666979 5.989811 6.685673 5.436248 6.094574 4.905245 4.603824 3.529908 0.000000 5.660295 3.132577 2.102470 2.153958 6.715955 5.314627 6.677966 5.079152 5.705191 4.475372 7.776708 7.407170 5.105483 3.139307 1.079237 7.696886 6.608984 6.383057 5.091675 4.611202 5.133397 7.638314 8.720949 8.020948 8.428640 7.046007 7.571183 5.976483 4.169180 0.000000 2.977006 3.967473 4.259351 4.594901 4.401214 3.217547 4.895726 2.536759 3.930449 4.183083 4.358348 5.671557 1.486147 4.189790 4.583467 5.540787 5.676794 4.151900 4.433647 4.866668 4.904637 3.748095 5.385442 4.390218 6.474186 6.145472 5.673689 2.328111 4.440828 5.193741 0.000000 4.505919 5.650709 6.094841 5.330339 6.636338 5.410708 7.470577 5.211876 6.678599 6.167804 6.387825 7.615923 4.279900 5.173586 5.871875 8.118649 8.220293 6.930571 7.151886 7.076793 6.572989 5.910338 7.410643 5.986513 8.448171 8.139992 7.259106 3.799802 5.055580 6.394461 2.793791 0.000000 3.598910 5.229346 5.640835 5.798093 5.008706 4.102651 5.646910 3.541763 4.842997 5.288912 4.525343 6.254273 2.505268 5.337363 5.928909 6.106859 6.556640 4.881488 5.527296 6.021834 5.880925 3.806106 5.470852 4.377916 6.930524 6.910406 6.148543 2.701207 5.385722 6.534321 1.402432 2.400590 0.000000 3.276894 3.536564 3.770918 3.518871 5.140633 3.695500 5.696753 3.308684 4.731176 4.203636 5.366463 6.219171 2.515620 3.380320 3.709466 6.498986 6.300540 5.136313 4.989227 4.975084 4.849728 4.935405 6.441488 5.292243 7.151313 6.528400 6.109981 2.868206 3.681805 4.281146 1.398923 2.399095 2.405967 0.000000 4.057739 4.534127 4.865571 3.998395 6.225244 4.807433 6.954006 4.617659 6.079453 5.282072 6.303184 7.180784 3.797329 3.998838 4.521768 7.735517 7.571565 6.464991 6.373166 6.155744 5.748114 5.903012 7.380868 6.026862 8.114155 7.537162 6.896087 3.572914 4.054289 5.023204 2.431492 1.391204 2.787526 1.391589 0.000000 4.323454 5.958831 6.434970 6.113694 6.116201 5.129507 6.913635 4.789458 6.168541 6.187056 5.599174 7.211361 3.791526 5.759673 6.480737 7.407459 7.788182 6.264233 6.806786 7.035205 6.647186 4.990589 6.544665 5.235814 7.918786 7.872748 6.930120 3.438886 5.656285 7.056078 2.434290 1.392025 1.393138 2.787304 2.423561 0.000000 3.977903 5.852082 6.265100 6.687794 4.901924 4.317369 5.454195 3.657041 4.739155 5.680320 4.151217 6.208328 2.708908 6.131960 6.717898 5.726387 6.457006 4.592650 5.559025 6.317024 6.281320 3.286440 4.962749 4.089910 6.736343 6.965113 6.186598 3.065249 6.176016 7.331419 2.155707 3.382173 1.084872 3.391640 3.872384 2.144011 0.000000 3.459033 2.804452 2.812754 2.630004 5.149682 3.613445 5.552716 3.248264 4.535978 3.741412 5.670754 6.158110 2.722936 2.695261 2.648741 6.455890 5.993290 5.063378 4.564261 4.413643 4.456973 5.334029 6.734182 5.709531 7.148184 6.287366 6.132512 3.334276 3.271824 3.209150 2.146851 3.376057 3.386387 1.079907 2.138737 3.867067 4.286818 0.000000 4.693999 4.704167 4.971476 3.652838 6.947685 5.454902 7.678798 5.378944 6.812367 5.664103 7.170224 7.785439 4.666636 3.917041 4.351799 8.532455 8.192099 7.278361 6.980798 6.537468 6.054270 6.852249 8.259411 6.869593 8.773386 8.033906 7.453729 4.369197 3.970242 4.759295 3.411219 2.152914 3.869954 2.152396 1.082429 3.403903 4.954808 2.468181 0.000000 5.100030 6.975307 7.495425 7.159464 6.778532 5.955996 7.619041 5.643241 6.957786 7.107934 6.051656 7.839641 4.662322 6.768349 7.560130 8.005451 8.549354 6.965569 7.676641 7.959687 7.513207 5.421805 6.903170 5.608169 8.455726 8.589469 7.513149 4.177288 6.583421 8.135518 3.417465 2.149761 2.158261 3.869777 3.401301 1.082504 2.478672 4.949508 4.293673 0.000000 5.952047 7.076802 7.557105 6.402448 8.214863 7.009038 9.154122 6.942552 8.423135 7.675027 7.902138 9.062631 6.039491 6.365186 7.139408 9.799001 9.887295 8.685226 8.887109 8.639285 7.947037 7.484805 8.895285 7.359078 9.887514 9.594807 8.570166 5.296532 6.095505 7.595504 4.553395 1.759653 4.020336 4.020466 2.728871 2.726762 4.870715 4.867523 2.871217 2.860620 0.000000 4.090712 4.546293 4.412396 5.648001 4.252461 3.518837 4.029187 2.069711 2.679845 4.487069 4.298279 5.749887 1.089476 5.300177 5.104681 4.471344 4.836173 2.431954 3.139438 4.707118 5.451056 3.468166 5.094177 4.830215 6.374167 6.146124 6.146916 3.668206 5.820791 5.527645 2.182910 4.840019 2.930936 3.221789 4.445094 4.238970 2.910859 3.407754 5.318716 5.015959 6.574232 0.000000 C17H20ClN3O 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 0 297.6543999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;31;32;33;34;35;36;41;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;37;38;39;40;42/rA:42nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6403,-.5375,-1.3004;-1.2343,2.1308,-.3574;-1.2844,2.7914,.8285;.4247,3.5632,-.4407;-2.8905,-1.3668,-.5902;-1.7089,-.336,-.3877;-3.735,-1.163,.695;-1.407,-.5378,1.0926;-2.7437,-.6791,1.7916;-2.2001,1.0992,-.6889;-2.3029,-2.7901,-.6217;-3.6894,-1.1403,-1.878;-.2355,-.7652,1.69;-.2079,2.604,-1.096;-.2718,3.6386,.7277;-4.2424,-2.0876,.9784;-4.5171,-.4186,.5246;-2.6743,-1.3692,2.6345;-3.0512,.2896,2.1978;-3.1141,1.3347,-.148;-2.398,1.1676,-1.7581;-1.7217,-3.0118,.277;-3.1123,-3.5221,-.6868;-1.6546,-2.9228,-1.4907;-4.429,-1.936,-2.0044;-4.2345,-.1933,-1.8729;-3.0286,-1.1562,-2.7494;.0191,-1.1247,-.916;.0364,2.2112,-2.0698;-.0326,4.3333,1.5182;1.1237,-.712,1.0914;3.6816,-.6363,-.0296;1.8608,-1.8906,.9055;1.7121,.5043,.7291;2.9835,.5511,.1653;3.1341,-1.8614,.3409;1.4298,-2.8434,1.1939;1.1734,1.4253,.8957;3.4213,1.4988,-.121;3.6943,-2.775,.1883;5.2861,-.5916,-.7508;-.2654,-1.0525,2.7405; 0.3898720 0.1878183 0.1507065 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= 612 RedAO= T EigKep= 1.02D-06 NBF= 612 NBsUse= 610 1.00D-06 EigRej= 8.81D-07 NBFU= 610 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= 629 629 629 629 629 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.81606504155 -1359.81606504156 -0.000000000017 -1359.81606504 2 1.354828334104e+03 -7.175896199145e+03 2.465956046308e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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 4.9136 252.33 0.0314 0.000 81 85 0.11256 82 85 -0.19279 82 86 -0.13590 83 85 -0.15759 84 85 0.44201 84 86 -0.44029 -1359.63549245 2 Singlet-A 5.1252 241.91 0.2163 0.000 83 85 0.30364 84 85 0.49892 84 86 0.36854 3 Singlet-A 5.4246 228.56 0.0409 0.000 82 85 -0.24500 82 86 0.10480 83 85 0.52683 84 85 -0.12146 84 86 -0.22892 84 87 0.13856 84 88 -0.20547 4 Singlet-A 5.5392 223.83 0.0045 0.000 82 85 -0.23031 82 86 -0.28870 83 86 0.53407 84 86 0.12988 84 87 0.16848 84 88 -0.11248 5 Singlet-A 5.7190 216.79 0.0178 0.000 81 85 -0.11944 83 85 -0.15499 83 86 -0.25164 84 86 0.10539 84 87 0.59708 6 Singlet-A 5.7748 214.70 0.0084 0.000 81 85 0.53108 82 85 0.32223 83 85 0.16731 84 87 0.20520 84 89 0.10598 7 Singlet-A 5.8141 213.25 0.0022 0.000 82 85 -0.12944 84 88 0.51893 84 89 -0.33488 84 90 0.22186 84 92 -0.10705 8 Singlet-A 5.8762 210.99 0.0094 0.000 79 85 -0.14502 81 85 -0.20198 82 86 0.16541 83 86 0.17989 83 87 0.12651 84 87 0.14428 84 88 0.24083 84 89 0.48921 9 Singlet-A 5.9284 209.13 0.0068 0.000 78 85 0.11926 79 85 0.51949 80 85 0.12961 81 85 0.14995 82 85 -0.20673 82 86 0.20269 83 87 0.14926 83 88 -0.16956 83 89 -0.11403 10 Singlet-A 6.0049 206.47 0.0248 0.000 81 85 -0.15583 81 86 0.48940 82 85 0.20059 82 86 0.26515 83 86 0.22314 84 88 -0.10562 84 89 -0.15862 PT44687.100S Sun Aug 8 22:20:45 2021 -101.55583 -19.13899 -14.40715 -14.34405 -14.30934 -10.25502 -10.24488 -10.24157 -10.23345 -10.22202 -10.20148 -10.20074 -10.19683 -10.19661 -10.19570 -10.19255 -10.18897 -10.18654 -10.18421 -10.18147 -10.17157 -10.16894 -9.47039 -7.23495 -7.22525 -7.22490 -1.08879 -1.04862 -0.91450 -0.90112 -0.87277 -0.85307 -0.84824 -0.80249 -0.76950 -0.76443 -0.75837 -0.72212 -0.69999 -0.67653 -0.64895 -0.63618 -0.63248 -0.60882 -0.60021 -0.58157 -0.56171 -0.54252 -0.53626 -0.50010 -0.49486 -0.48784 -0.48005 -0.47409 -0.46765 -0.46136 -0.45368 -0.44296 -0.44185 -0.43836 -0.42908 -0.42671 -0.41192 -0.40654 -0.40381 -0.39416 -0.39218 -0.37859 -0.37243 -0.37041 -0.36142 -0.35033 -0.34110 -0.33830 -0.33678 -0.33139 -0.31907 -0.30118 -0.28845 -0.28625 -0.27941 -0.27560 -0.26542 -0.24826 -0.04145 -0.03327 -0.01598 -0.01127 -0.00593 0.00248 0.00688 0.01220 0.01312 0.02251 0.02459 0.02733 0.02996 0.03151 0.04086 0.04255 0.04490 0.05021 0.05259 0.05681 0.05908 0.06133 0.06909 0.06972 0.07241 0.07684 0.08164 0.08239 0.08825 0.09524 0.09801 0.09964 0.10565 0.10632 0.10948 0.11253 0.11571 0.11911 0.12239 0.12670 0.12844 0.13016 0.13474 0.13653 0.13790 0.14078 0.14391 0.14881 0.15504 0.15638 0.15903 0.16329 0.16521 0.16848 0.16959 0.17119 0.17845 0.17964 0.18121 0.18281 0.18775 0.19147 0.19156 0.19396 0.19489 0.19771 0.19976 0.20115 0.20599 0.21184 0.21369 0.21624 0.21750 0.22032 0.22206 0.22498 0.22600 0.23359 0.23371 0.23585 0.23892 0.24119 0.24443 0.24541 0.24879 0.25161 0.25293 0.25773 0.25997 0.26540 0.26744 0.26955 0.27215 0.27702 0.28070 0.28325 0.28467 0.28629 0.29296 0.29570 0.29906 0.30251 0.30656 0.30973 0.31249 0.31594 0.31973 0.32091 0.32334 0.32634 0.32903 0.33220 0.34119 0.34182 0.34485 0.34898 0.35832 0.36583 0.37008 0.37107 0.37803 0.38515 0.39235 0.40169 0.40539 0.41231 0.41665 0.42448 0.43885 0.44419 0.44749 0.45271 0.45849 0.46346 0.46591 0.47017 0.47592 0.48018 0.48706 0.49841 0.50475 0.51592 0.51827 0.52534 0.53036 0.53717 0.54998 0.55422 0.55999 0.56417 0.57831 0.57885 0.58169 0.59380 0.59748 0.60073 0.60487 0.61298 0.61727 0.62338 0.62822 0.63493 0.63805 0.64504 0.64761 0.65087 0.65408 0.65793 0.66332 0.67078 0.67549 0.67750 0.67891 0.68766 0.69240 0.69292 0.70278 0.70620 0.70973 0.71531 0.71922 0.72405 0.72666 0.73176 0.74142 0.74342 0.74856 0.74992 0.75396 0.76113 0.76499 0.77196 0.77602 0.78193 0.79018 0.79278 0.80419 0.81213 0.82508 0.82918 0.83486 0.84423 0.85514 0.85551 0.86324 0.86677 0.87068 0.87206 0.87817 0.88183 0.89106 0.90317 0.91157 0.92154 0.92528 0.93216 0.93785 0.94420 0.95808 0.96479 0.96898 0.97290 0.98464 1.00355 1.00570 1.01408 1.02496 1.02651 1.03243 1.04063 1.06053 1.06977 1.07396 1.08285 1.09003 1.11188 1.11784 1.12948 1.13689 1.15035 1.15253 1.17507 1.17871 1.19049 1.20052 1.21262 1.21932 1.23519 1.23943 1.24685 1.26355 1.28039 1.29124 1.29333 1.31146 1.31559 1.32781 1.34409 1.35078 1.35684 1.36946 1.37687 1.40405 1.42112 1.42644 1.43431 1.44032 1.46073 1.46582 1.47296 1.47721 1.48288 1.50258 1.50939 1.51594 1.52504 1.53839 1.54079 1.55475 1.55896 1.57219 1.58211 1.58764 1.59509 1.59851 1.60479 1.61063 1.61448 1.61954 1.62649 1.63165 1.64250 1.64971 1.66013 1.66757 1.67761 1.68516 1.69182 1.69608 1.70587 1.70968 1.71986 1.72613 1.72805 1.73545 1.74289 1.75186 1.75480 1.76425 1.76904 1.77700 1.78117 1.78767 1.81028 1.81579 1.81820 1.82116 1.84146 1.85009 1.85935 1.87035 1.87434 1.87909 1.88881 1.89798 1.91939 1.92420 1.93168 1.94080 1.94356 1.95697 1.96102 1.97861 1.98084 1.98758 1.99349 2.00014 2.01947 2.04105 2.05615 2.06679 2.07440 2.07744 2.08258 2.09421 2.11199 2.12457 2.13744 2.14377 2.16304 2.17194 2.18021 2.18459 2.20600 2.21839 2.22735 2.25042 2.26306 2.27026 2.27713 2.28712 2.29646 2.29750 2.31256 2.32599 2.34384 2.35374 2.37420 2.38358 2.40197 2.40676 2.41354 2.42453 2.43672 2.45306 2.45379 2.46413 2.47929 2.48326 2.49457 2.51149 2.52297 2.53541 2.54317 2.54842 2.55150 2.55473 2.56115 2.57083 2.58243 2.59832 2.60813 2.62361 2.62916 2.63984 2.65848 2.67058 2.67250 2.67908 2.69450 2.69713 2.70458 2.71290 2.71962 2.73095 2.73958 2.74967 2.75863 2.76768 2.77099 2.77923 2.78873 2.79398 2.80754 2.81618 2.82408 2.83575 2.84232 2.85245 2.86208 2.88016 2.88313 2.90701 2.92330 2.92962 2.94116 2.95652 2.95839 2.97482 2.97713 2.99346 3.01185 3.02009 3.03140 3.05268 3.07355 3.07702 3.09323 3.11870 3.12860 3.13884 3.14730 3.16900 3.17272 3.19041 3.20456 3.21409 3.24421 3.25890 3.26844 3.30241 3.32859 3.35262 3.39689 3.42041 3.47667 3.50698 3.53187 3.55840 3.58296 3.59983 3.63922 3.66940 3.68122 3.70876 3.72380 3.74021 3.78788 3.79987 3.82015 3.82807 3.83178 3.84067 3.86687 3.91675 3.93751 3.95859 3.96409 3.98707 4.02046 4.10240 4.12978 4.13986 4.15457 4.17192 4.19758 4.24138 4.30478 4.32497 4.40320 4.45502 4.47774 4.66813 4.81835 4.83499 5.10794 5.23139 5.44353 5.48078 5.73209 9.78409 23.57184 23.75529 23.77889 23.83894 23.88910 23.89856 23.91889 23.94606 23.96488 23.96895 23.97701 23.98388 24.00000 24.03662 24.08878 24.16556 24.30098 25.83932 26.13154 26.60235 35.50564 35.54424 35.68974 50.00050 215.77606 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 O N N N 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 C C C C C C H H H H Cl H -0.155363 0.144769 -0.110067 -0.091531 0.442577 -0.432602 -0.436380 0.744685 -0.343806 -0.606853 -0.597160 -0.518624 -0.994926 -0.044841 -0.162020 0.151888 0.152962 0.154187 0.190874 0.187071 0.202592 0.162118 0.149836 0.163307 0.149514 0.144000 0.167337 0.264444 0.150880 0.137253 0.747015 0.970201 -0.126945 -0.195115 -1.128787 -0.751128 0.126671 0.141569 0.159413 0.149680 0.401601 0.139706 -0.00000 -3.7027 -3.2141 0.5401 4.9328 -142.2638 -142.7445 -138.6040 -0.2361 3.5447 -1.6473 -1.0597 -1.5404 2.6001 -0.2361 3.5447 -1.6473 -68.7701 -49.2173 -10.0120 4.6561 -7.3303 -6.3046 -4.0327 5.7269 14.9207 10.4304 -6449.1110 -2914.3827 -1034.5007 28.3440 -9.5832 -62.8929 96.5283 -27.4594 -17.9140 -1491.0039 -1241.5352 -620.2393 -16.7901 32.3449 7.8737 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS23 PAULAPLA 2021-08-08T00:00:00.000 0 Electronic spectrum triticonazole_E CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.816065 RMSD=7.864e-10 PG=C01 [X(C17H20Cl1N3O1)] 0 0.8988325491 0.4214472901 -1.2771714179 0 0.8885965556 -2.3114695086 -0.3321410809 0 0.7752805333 -2.9664244265 0.8524885346 0 -1.0380488165 -3.3533049402 -0.4473164155 0 3.2624188145 0.747507858 -0.5270389738 0 1.8833693601 -0.0045929355 -0.3473272356 0 4.0213546899 0.3677845385 0.7715750867 0 1.6069388101 0.2585226865 1.1282771439 0 2.930630134 0.1094283904 1.8500169479 0 2.0592950165 -1.5121919026 -0.6444620303 0 2.9955114834 2.263954724 -0.5642598145 0 4.0155853793 0.3533893267 -1.8018663018 0 0.5018255692 0.7332449326 1.7065956131 0 -0.2028264918 -2.5533242302 -1.0891726437 0 -0.3940336992 -3.575999515 0.7323274594 0 4.7109062525 1.161750506 1.066044947 0 4.6276548738 -0.5275884568 0.6120780644 0 2.9970826184 0.7989292642 2.6935869909 0 3.0154957183 -0.9024417059 2.258478005 0 2.8918583175 -1.9384619595 -0.0889565152 0 2.2560124119 -1.6223452274 -1.7103700056 0 2.4603696086 2.6062005094 0.3252246127 0 3.9444625716 2.8045480585 -0.6137069356 0 2.4058079632 2.5323306509 -1.4436194251 0 4.9111662422 0.971237323 -1.9135894945 0 4.3440159181 -0.6886610395 -1.7903807423 0 3.3885932665 0.5104362728 -2.6842015253 0 0.3748730514 1.137072987 -0.9021922359 0 -0.3403073444 -2.1178873265 -2.0658083146 0 -0.7905265404 -4.2023127918 1.5167231446 0 -0.8266434903 0.9733427122 1.0851805401 0 -3.32148964 1.4490455353 -0.0787424218 0 -1.2896146248 2.2827464232 0.8904124494 0 -1.6567854054 -0.0881518243 0.7095742519 0 -2.898699942 0.1393001547 0.1243946736 0 -2.5295607994 2.5278044047 0.3044833258 0 -0.6685704018 3.1207507812 1.1887406462 0 -1.3317803712 -1.1033683756 0.8825071918 0 -3.5251807462 -0.6921840228 -0.1719310599 0 -2.8772953257 3.5404704294 0.1450998038 0 -4.8855277774 1.7500517339 -0.8267784537 0 0.575007002 1.0081304184 2.758279809 Gaussian 16 8-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 297.6543999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;31;32;33;34;35;36;41;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;37;38;39;40;42/rA:42nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8988,.4214,-1.2772;.8886,-2.3115,-.3321;.7753,-2.9664,.8525;-1.038,-3.3533,-.4473;3.2624,.7475,-.527;1.8834,-.0046,-.3473;4.0214,.3678,.7716;1.6069,.2585,1.1283;2.9306,.1094,1.85;2.0593,-1.5122,-.6445;2.9955,2.264,-.5643;4.0156,.3534,-1.8019;.5018,.7332,1.7066;-.2028,-2.5533,-1.0892;-.394,-3.576,.7323;4.7109,1.1618,1.066;4.6277,-.5276,.6121;2.9971,.7989,2.6936;3.0155,-.9024,2.2585;2.8919,-1.9385,-.089;2.256,-1.6223,-1.7104;2.4604,2.6062,.3252;3.9445,2.8045,-.6137;2.4058,2.5323,-1.4436;4.9112,.9712,-1.9136;4.344,-.6887,-1.7904;3.3886,.5104,-2.6842;.3749,1.1371,-.9022;-.3403,-2.1179,-2.0658;-.7905,-4.2023,1.5167;-.8266,.9733,1.0852;-3.3215,1.449,-.0787;-1.2896,2.2827,.8904;-1.6568,-.0882,.7096;-2.8987,.1393,.1244;-2.5296,2.5278,.3045;-.6686,3.1208,1.1887;-1.3318,-1.1034,.8825;-3.5252,-.6922,-.1719;-2.8773,3.5405,.1451;-4.8855,1.7501,-.8268;.575,1.0081,2.7583; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_E/gas/CONF13/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triticonazole_E CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 14 14 14 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 12 12 12 12 12 12 1 1 1 1 35 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 1.0078250 0 2 2 2 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 0 0 0 0 0 0 1 1 1 1 3 1 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1046 A 1046 1513 1178 84 84 1995.3505938389 42 42 42 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 -0.0548401466 0.000000 2.891716 0.000000 4.003547 1.358364 0.000000 4.323069 2.193319 2.264361 0.000000 2.501111 3.876901 4.677846 5.942814 0.000000 1.419660 2.512267 3.382287 4.445060 1.581053 0.000000 3.735022 4.267407 4.654084 6.397638 1.551313 2.441636 0.000000 2.512796 3.041989 3.341856 4.745920 2.391609 1.524156 2.443067 0.000000 3.742307 3.846097 3.886060 5.746188 2.483470 2.436817 1.555463 1.515023 0.000000 2.342212 1.451525 2.450377 3.608615 2.562721 1.546639 3.064172 2.546107 3.100210 0.000000 2.880823 5.042566 5.856062 6.916422 1.540206 2.535789 2.536192 2.968935 3.236499 3.891300 0.000000 3.161342 4.363442 5.344749 6.411989 1.532245 2.605797 2.573488 3.794248 3.817446 2.940587 2.494490 0.000000 3.026169 3.684607 3.806814 4.869337 3.551085 2.582957 3.659906 1.334574 2.511734 3.604881 3.703826 4.979970 0.000000 3.177776 1.350109 2.213005 1.322704 4.818652 3.376178 5.462505 4.012333 5.054467 2.529608 5.806124 5.172225 4.372001 0.000000 4.657163 2.092193 1.324128 1.362317 5.800721 4.371174 5.920357 4.343297 5.087730 3.489079 6.875698 6.427050 4.507921 2.097686 0.000000 4.535484 5.350536 5.707590 7.465017 2.192631 3.369413 1.092051 3.233312 2.211646 4.136042 2.610618 3.059711 4.279052 6.526217 6.972665 0.000000 4.286496 4.249040 4.565797 6.419283 2.187996 2.953826 1.093038 3.163725 2.195034 3.024039 3.440985 2.641567 4.450858 5.507396 5.875766 1.751252 0.000000 4.506891 4.824451 4.743831 6.587003 3.231947 3.336640 2.220169 2.162113 1.091530 4.166929 3.572096 4.630870 2.684171 5.982165 5.872496 2.391176 2.958225 0.000000 4.328252 3.635982 3.354906 5.455206 3.246908 2.979608 2.199115 2.146911 1.094497 3.116597 4.241971 4.366198 3.049358 4.928466 4.593685 2.925270 2.334567 1.756224 0.000000 3.309559 2.052153 2.534349 4.192180 2.746573 2.196282 2.708330 2.821244 2.820457 1.087867 4.230480 3.073988 4.009274 3.309919 3.762064 3.775484 2.344142 3.904732 2.568866 0.000000 2.491322 2.060154 3.250748 3.929678 2.833607 2.147992 3.638283 3.466537 4.016280 1.089491 4.118708 2.647262 4.505733 2.701573 4.099546 4.635318 3.495275 5.080019 4.104489 1.770088 0.000000 3.127174 5.204429 5.845655 6.953521 2.196446 2.757081 2.765214 2.623896 2.963108 4.249978 1.093019 3.466752 3.041717 5.976105 6.821506 2.774917 3.821000 3.027116 4.044280 4.583851 4.697447 0.000000 3.923674 5.965839 6.745188 7.922895 2.168896 3.494329 2.804057 3.870500 3.789652 4.710525 1.093249 2.724878 4.639596 6.792118 7.832353 2.471394 3.615582 3.982239 4.780607 4.886664 4.863221 1.767333 0.000000 2.598944 5.196125 6.177948 6.891551 2.181627 2.812611 3.493184 3.524634 4.122370 4.137256 1.092268 2.732674 4.097037 5.726648 7.062971 3.672926 4.304138 4.524463 5.086738 4.696737 4.165924 1.771226 1.769270 0.000000 4.099527 5.427542 6.345228 7.499652 2.165859 3.545839 2.892409 4.547399 4.339351 3.988894 2.676106 1.093747 5.710050 6.265391 7.471505 2.992427 2.950568 4.991942 4.950797 3.984123 3.717232 3.700243 2.446475 2.989098 0.000000 3.655819 4.086550 4.990875 6.153923 2.197377 2.933451 2.789947 4.111850 3.985863 2.685383 3.469838 1.092642 5.386380 4.964115 6.095071 3.423127 2.424501 4.912547 4.266606 2.562344 2.288652 4.345115 3.707656 3.775140 1.758438 0.000000 2.861217 4.443571 5.605902 6.287075 2.173815 2.827001 3.516124 4.215774 4.574896 3.165217 2.779117 1.093754 5.259484 4.982875 6.532985 4.029525 3.671271 5.399733 5.154174 3.602658 2.603813 3.782919 3.139887 2.567678 1.767600 1.774706 0.000000 0.962945 3.532891 4.480839 4.729350 2.937758 1.971506 4.085356 2.532320 3.893919 3.149969 2.872596 3.831235 2.642909 3.740017 5.047368 4.761906 4.811472 4.463177 4.595905 4.056536 3.436019 2.830933 3.950401 2.522813 4.650632 4.458282 3.556788 0.000000 2.933536 2.133842 3.237438 2.152351 4.853652 3.516238 5.766577 4.431848 5.567195 2.853977 5.708141 5.015045 4.803038 1.078111 3.155716 6.788173 5.863512 6.503679 5.606976 3.793024 2.666979 5.989811 6.685673 5.436248 6.094574 4.905245 4.603824 3.529908 0.000000 5.660295 3.132577 2.102470 2.153958 6.715955 5.314627 6.677966 5.079152 5.705191 4.475372 7.776708 7.407170 5.105483 3.139307 1.079237 7.696886 6.608984 6.383057 5.091675 4.611202 5.133397 7.638314 8.720949 8.020948 8.428640 7.046007 7.571183 5.976483 4.169180 0.000000 2.977006 3.967473 4.259351 4.594901 4.401214 3.217547 4.895726 2.536759 3.930449 4.183083 4.358348 5.671557 1.486147 4.189790 4.583467 5.540787 5.676794 4.151900 4.433647 4.866668 4.904637 3.748095 5.385442 4.390218 6.474186 6.145472 5.673689 2.328111 4.440828 5.193741 0.000000 4.505919 5.650709 6.094841 5.330339 6.636338 5.410708 7.470577 5.211876 6.678599 6.167804 6.387825 7.615923 4.279900 5.173586 5.871875 8.118649 8.220293 6.930571 7.151886 7.076793 6.572989 5.910338 7.410643 5.986513 8.448171 8.139992 7.259106 3.799802 5.055580 6.394461 2.793791 0.000000 3.598910 5.229346 5.640835 5.798093 5.008706 4.102651 5.646910 3.541763 4.842997 5.288912 4.525343 6.254273 2.505268 5.337363 5.928909 6.106859 6.556640 4.881488 5.527296 6.021834 5.880925 3.806106 5.470852 4.377916 6.930524 6.910406 6.148543 2.701207 5.385722 6.534321 1.402432 2.400590 0.000000 3.276894 3.536564 3.770918 3.518871 5.140633 3.695500 5.696753 3.308684 4.731176 4.203636 5.366463 6.219171 2.515620 3.380320 3.709466 6.498986 6.300540 5.136313 4.989227 4.975084 4.849728 4.935405 6.441488 5.292243 7.151313 6.528400 6.109981 2.868206 3.681805 4.281146 1.398923 2.399095 2.405967 0.000000 4.057739 4.534127 4.865571 3.998395 6.225244 4.807433 6.954006 4.617659 6.079453 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9.154122 6.942552 8.423135 7.675027 7.902138 9.062631 6.039491 6.365186 7.139408 9.799001 9.887295 8.685226 8.887109 8.639285 7.947037 7.484805 8.895285 7.359078 9.887514 9.594807 8.570166 5.296532 6.095505 7.595504 4.553395 1.759653 4.020336 4.020466 2.728871 2.726762 4.870715 4.867523 2.871217 2.860620 0.000000 4.090712 4.546293 4.412396 5.648001 4.252461 3.518837 4.029187 2.069711 2.679845 4.487069 4.298279 5.749887 1.089476 5.300177 5.104681 4.471344 4.836173 2.431954 3.139438 4.707118 5.451056 3.468166 5.094177 4.830215 6.374167 6.146124 6.146916 3.668206 5.820791 5.527645 2.182910 4.840019 2.930936 3.221789 4.445094 4.238970 2.910859 3.407754 5.318716 5.015959 6.574232 0.000000 C17H20ClN3O 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 0 297.6543999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;31;32;33;34;35;36;41;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;37;38;39;40;42/rA:42nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0Cl0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6403,-.5375,-1.3004;-1.2343,2.1308,-.3574;-1.2844,2.7914,.8285;.4247,3.5632,-.4407;-2.8905,-1.3668,-.5902;-1.7089,-.336,-.3877;-3.735,-1.163,.695;-1.407,-.5378,1.0926;-2.7437,-.6791,1.7916;-2.2001,1.0992,-.6889;-2.3029,-2.7901,-.6217;-3.6894,-1.1403,-1.878;-.2355,-.7652,1.69;-.2079,2.604,-1.096;-.2718,3.6386,.7277;-4.2424,-2.0876,.9784;-4.5171,-.4186,.5246;-2.6743,-1.3692,2.6345;-3.0512,.2896,2.1978;-3.1141,1.3347,-.148;-2.398,1.1676,-1.7581;-1.7217,-3.0118,.277;-3.1123,-3.5221,-.6868;-1.6546,-2.9228,-1.4907;-4.429,-1.936,-2.0044;-4.2345,-.1933,-1.8729;-3.0286,-1.1562,-2.7494;.0191,-1.1247,-.916;.0364,2.2112,-2.0698;-.0326,4.3333,1.5182;1.1237,-.712,1.0914;3.6816,-.6363,-.0296;1.8608,-1.8906,.9055;1.7121,.5043,.7291;2.9835,.5511,.1653;3.1341,-1.8614,.3409;1.4298,-2.8434,1.1939;1.1734,1.4253,.8957;3.4213,1.4988,-.121;3.6943,-2.775,.1883;5.2861,-.5916,-.7508;-.2654,-1.0525,2.7405; 0.3898720 0.1878183 0.1507065 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= 1046 RedAO= T EigKep= 1.20D-06 NBF= 1046 NBsUse= 1042 1.00D-06 EigRej= 7.96D-07 NBFU= 1042 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= 1162 1159 1162 1162 1162 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.82154314497 -1359.88051397165 -0.058970826673 -1359.88039368742 0.000120284228 -1359.88083130424 -0.000437616824 -1359.88085265501 -0.000021350771 -1359.88085980055 -0.000007145540 -1359.88086068164 -0.000000881081 -1359.88086071367 -0.000000032037 -1359.88086072126 -0.000000007584 -1359.88086072203 -0.000000000771 -1359.88086072201 0.000000000019 -1359.88086072206 -0.000000000048 -1359.88086072 12 1.354545453343e+03 -7.175987197529e+03 2.466265129771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068531 LenY= 3770679669 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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5.11591 5.12855 5.15786 5.16325 5.17303 5.20559 5.21153 5.22537 5.26974 5.27398 5.27649 5.31906 5.34251 5.38716 5.39788 5.45410 5.45608 5.45816 5.48158 5.49061 5.52074 5.52998 5.55672 5.61387 5.61887 5.68060 5.72696 5.73372 5.76290 5.80546 5.82547 5.83858 5.84571 5.85630 5.86487 5.87298 5.87583 5.88833 5.89491 5.90632 5.92183 5.96214 5.99519 6.00396 6.09652 6.10316 6.14861 6.17916 6.24271 6.27655 6.46676 6.57394 6.59374 6.68617 7.10271 7.13023 7.15209 7.16590 7.18941 7.19620 7.23349 7.24476 7.25166 7.26411 7.27465 7.28675 7.29228 7.30120 7.30710 7.31989 7.33371 7.34742 7.35834 7.36562 7.38001 7.40126 7.40965 7.41324 7.43024 7.44081 7.44757 7.45600 7.47482 7.48624 7.49605 7.51998 7.53631 7.56114 7.57590 7.61750 7.62089 7.63361 7.64997 7.66952 7.68410 7.71147 7.71766 7.74083 7.75662 7.78315 7.80459 7.82607 7.84057 7.85805 7.88239 7.89613 7.90257 7.92376 7.94360 7.95381 7.95762 7.98023 7.99074 8.00668 8.01162 8.02722 8.04406 8.05352 8.10833 8.13292 8.21880 8.22536 8.26820 8.27619 8.29088 8.32188 8.35984 8.39291 8.41242 8.41733 8.44469 8.47901 8.60341 8.63939 8.75604 8.80866 8.84590 8.86217 9.23661 9.36584 10.03726 10.20124 10.45967 10.51361 10.54594 10.58294 10.59395 10.68135 10.71754 10.79727 10.92972 11.00546 11.09999 11.29950 11.49551 12.29256 14.51477 14.58772 14.60325 14.92480 15.15193 24.02286 24.32130 24.40240 24.42180 24.45165 24.47473 24.49419 24.55065 24.62335 24.94379 24.97255 25.00960 25.15395 25.34963 25.40076 25.75795 25.80000 26.04821 27.10101 28.14464 36.19590 36.22994 36.33970 50.35462 216.04548 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 O N N N 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 C C C C C C H H H H Cl H -0.719350 0.017474 -0.717336 -0.818619 -0.267957 0.487994 -0.220473 0.606520 -0.231170 -0.101629 -0.585018 -0.253680 -0.319073 0.298071 0.394037 0.137023 0.146977 0.136629 0.169023 0.145886 0.184030 0.156880 0.148601 0.158280 0.145871 0.160117 0.149896 0.233840 0.219635 0.180783 0.431318 0.968144 -0.268294 -0.233055 -0.577632 -0.874833 0.138650 0.239190 0.158940 0.149567 -0.313388 0.138133 -0.00000 -3.6367 -3.1240 0.4989 4.8201 -142.0613 -142.5269 -138.1804 -0.1978 3.5715 -1.6150 -1.1384 -1.6040 2.7425 -0.1978 3.5715 -1.6150 -67.4052 -47.1418 -10.4545 4.8732 -6.6607 -5.7592 -3.3591 5.8288 14.5062 10.1216 -6439.4807 -2907.7091 -1033.9544 27.6766 -7.0494 -62.2532 94.8619 -26.8504 -17.5772 -1489.7184 -1238.8715 -619.6870 -16.9134 31.4465 7.1737 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS23 PAULAPLA 2021-08-08T00:00:00.000 0 Single Point triticonazole_E CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.8808607 RMSD=5.632e-09 Dipole=1.6581994,0.8925127,0.2237656 Quadrupole=-0.8440996,-1.1120088,1.9561084,-0.2376333,-2.3834691,1.7427163 PG=C01 [X(C17H20Cl1N3O1)] 0 0.8988325491 0.4214472901 -1.2771714179 0 0.8885965556 -2.3114695086 -0.3321410809 0 0.7752805333 -2.9664244265 0.8524885346 0 -1.0380488165 -3.3533049402 -0.4473164155 0 3.2624188145 0.747507858 -0.5270389738 0 1.8833693601 -0.0045929355 -0.3473272356 0 4.0213546899 0.3677845385 0.7715750867 0 1.6069388101 0.2585226865 1.1282771439 0 2.930630134 0.1094283904 1.8500169479 0 2.0592950165 -1.5121919026 -0.6444620303 0 2.9955114834 2.263954724 -0.5642598145 0 4.0155853793 0.3533893267 -1.8018663018 0 0.5018255692 0.7332449326 1.7065956131 0 -0.2028264918 -2.5533242302 -1.0891726437 0 -0.3940336992 -3.575999515 0.7323274594 0 4.7109062525 1.161750506 1.066044947 0 4.6276548738 -0.5275884568 0.6120780644 0 2.9970826184 0.7989292642 2.6935869909 0 3.0154957183 -0.9024417059 2.258478005 0 2.8918583175 -1.9384619595 -0.0889565152 0 2.2560124119 -1.6223452274 -1.7103700056 0 2.4603696086 2.6062005094 0.3252246127 0 3.9444625716 2.8045480585 -0.6137069356 0 2.4058079632 2.5323306509 -1.4436194251 0 4.9111662422 0.971237323 -1.9135894945 0 4.3440159181 -0.6886610395 -1.7903807423 0 3.3885932665 0.5104362728 -2.6842015253 0 0.3748730514 1.137072987 -0.9021922359 0 -0.3403073444 -2.1178873265 -2.0658083146 0 -0.7905265404 -4.2023127918 1.5167231446 0 -0.8266434903 0.9733427122 1.0851805401 0 -3.32148964 1.4490455353 -0.0787424218 0 -1.2896146248 2.2827464232 0.8904124494 0 -1.6567854054 -0.0881518243 0.7095742519 0 -2.898699942 0.1393001547 0.1243946736 0 -2.5295607994 2.5278044047 0.3044833258 0 -0.6685704018 3.1207507812 1.1887406462 0 -1.3317803712 -1.1033683756 0.8825071918 0 -3.5251807462 -0.6921840228 -0.1719310599 0 -2.8772953257 3.5404704294 0.1450998038 0 -4.8855277774 1.7500517339 -0.8267784537 0 0.575007002 1.0081304184 2.758279809