Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization oxpoconazole CONF86 water EM64L-G16RevC.01 1-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 96 96 702 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H24ClN3O2)] C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 337.67519999999973 0 1 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2927391/Gau-14367.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927391/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF86/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization oxpoconazole CONF86 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7345 1.4089 1.4088 1.2153 1.4986 1.4851 1.335 1.4292 1.3734 1.3588 1.3021 1.3703 1.526 1.5257 1.5261 1.5205 1.5274 1.0969 1.0894 1.5212 1.0941 1.0908 1.0898 1.0865 1.0903 1.0904 1.0912 1.0874 1.0904 1.0908 1.087 1.5298 1.0922 1.0939 1.5011 1.0929 1.0937 1.3932 1.3917 1.36 1.0761 1.079 1.3864 1.0834 1.3877 1.0836 1.0779 1.3864 1.0815 1.3849 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.6358 110.3319 128.6759 119.8839 128.1854 124.3344 107.0323 105.499 101.5459 107.1844 109.4198 114.8126 112.3932 110.8502 99.237 113.0268 112.0646 110.5121 109.8347 111.5208 104.0679 111.6787 108.9943 111.5418 112.421 108.126 115.908 105.9431 109.8054 109.14 110.5168 104.8531 112.2725 112.1485 108.9318 107.9439 108.2608 107.0849 111.4438 108.9088 112.6356 107.581 108.6254 107.4464 111.5928 109.1148 112.294 107.6562 108.3846 107.6172 111.3828 110.206 111.4938 109.2564 108.429 105.8964 125.6519 117.7245 116.6226 111.324 109.4199 109.4628 110.161 109.7546 106.6016 120.7711 120.9916 118.1679 105.1754 122.7203 132.0135 111.6775 122.294 126.0278 121.3449 119.8055 118.8496 121.4143 119.8291 118.7561 110.5942 121.9699 127.4322 119.0809 120.2491 120.67 119.0191 120.24 120.7409 119.4988 119.5289 120.9723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 -34.2881 -155.0525 84.6788 43.8827 -76.5786 164.0218 12.0126 127.2687 -104.8083 -155.734 -40.4778 87.4451 12.2374 129.2937 -103.6658 -178.7797 -61.7234 65.3171 163.5019 -16.8675 -3.2286 176.4021 110.6653 -68.9956 -60.6358 119.7032 -173.5252 3.3898 -1.0305 175.8845 174.4104 -5.8792 1.5525 -178.7371 -1.372 178.9307 0.6852 -178.6604 63.198 -57.9906 -170.711 -48.7515 -169.9401 77.3395 -177.4487 61.3627 -51.3577 -67.4571 170.7965 52.4405 44.5545 -77.1919 164.4521 174.5415 52.7951 -65.5609 -32.4922 88.0612 -150.291 -151.4373 -30.8839 90.7639 85.1049 -154.3418 -32.694 -47.3593 -165.8864 75.0221 62.8369 -55.6902 -174.7817 -174.6865 66.7864 -52.305 55.8623 174.7044 -66.0672 -53.4268 65.4153 -175.3564 -176.2915 -57.4494 61.7789 177.6588 -60.9075 56.3897 -62.8805 58.5532 175.8504 51.9285 173.3622 -69.3406 -176.9545 61.0447 -55.4361 61.0606 -60.9402 -177.421 -53.9143 -175.9152 67.6041 -79.3562 97.558 42.2143 -140.8715 159.2955 -23.7903 176.8166 -3.2075 -0.1828 179.793 -176.8621 3.3868 0.1304 -179.6207 0.2337 179.5346 -176.2726 3.0284 0.0163 179.9923 -179.9597 0.0162 0.0872 -179.927 179.8409 -0.1732 -179.8522 0.2099 0.172 -179.766 179.8015 -0.2606 -0.1843 179.7536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 727 A 702 A 1109 727 2427.0593728136 49 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= 702 RedAO= T EigKep= 1.12D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 7.36D-07 NBFU= 701 Berny optimization. local minimum Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00239 0.00364 0.00402 0.00410 0.00525 0.00610 0.00660 0.00979 0.01553 0.01612 0.01724 0.01954 0.02174 0.02224 0.02248 0.02256 0.02269 0.02270 0.02277 0.02282 0.02383 0.02482 0.02553 0.02863 0.03625 0.03835 0.03992 0.04410 0.04500 0.04827 0.04889 0.04944 0.05194 0.05416 0.05496 0.05547 0.05550 0.05634 0.05800 0.05855 0.05897 0.05911 0.06072 0.06596 0.07802 0.08275 0.08485 0.08881 0.09188 0.09290 0.10398 0.11140 0.12213 0.12747 0.12772 0.13074 0.14888 0.15788 0.15941 0.15983 0.15991 0.15998 0.16000 0.16000 0.16002 0.16003 0.16006 0.16018 0.16029 0.16070 0.16117 0.16215 0.17894 0.19310 0.20034 0.21204 0.21976 0.22036 0.22228 0.22483 0.23308 0.23781 0.24545 0.24691 0.25011 0.25269 0.25941 0.26399 0.28059 0.29017 0.29685 0.29753 0.30045 0.30264 0.30571 0.31217 0.31458 0.32636 0.32872 0.34032 0.34353 0.34422 0.34497 0.34556 0.34587 0.34686 0.34730 0.34768 0.34798 0.34803 0.34848 0.34887 0.34967 0.35158 0.35358 0.35584 0.35657 0.35790 0.35819 0.35856 0.36244 0.36333 0.36650 0.39655 0.40953 0.41417 0.43103 0.43268 0.45135 0.46633 0.47448 0.47730 0.47841 0.49361 0.50953 0.54962 0.57718 0.64020 0.78714 0.96369 -8.30845848e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 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1.88582 1.89969 1.90246 1.88933 1.93403 1.89536 1.94952 1.89047 1.90369 1.88932 1.92954 1.89919 1.94543 1.89468 1.90056 1.89345 1.94755 1.92028 1.93334 1.91148 1.89309 1.85561 2.19071 2.05046 2.04202 1.94737 1.91040 1.89934 1.91929 1.91257 1.87327 2.11413 2.10304 2.06485 1.83858 2.12851 2.31531 1.94560 2.12676 2.21068 2.11778 2.08759 2.07782 2.11789 2.08629 2.07901 1.92895 2.12597 2.22822 2.07225 2.10655 2.10438 2.07221 2.10686 2.10411 2.08128 2.08051 2.12139 -0.59167 -2.69509 1.47273 0.75752 -1.34052 2.84816 0.21123 2.21810 -1.82071 -2.73324 -0.72637 1.51800 0.20804 2.26111 -1.81351 -3.11059 -1.05751 1.15105 2.89709 -0.24434 -0.03070 3.11106 1.88527 -1.25647 -1.09689 2.04455 -3.02196 0.08214 -0.01805 3.08605 3.03583 -0.12258 0.02537 -3.13305 -0.02128 3.13812 0.00933 -3.12204 1.10059 -1.01556 -2.99773 -0.84776 -2.96392 1.33710 -3.09369 1.07334 -0.90882 -1.12823 3.03228 0.95986 0.81785 -1.30482 2.90595 3.08943 0.96676 -1.10566 -0.55903 1.53046 -2.60008 -2.63108 -0.54159 1.61106 1.47296 -2.72074 -0.56810 -0.84391 -2.91833 1.28254 1.08740 -0.98701 -3.06933 -3.03883 1.16994 -0.91237 1.02426 3.10352 -1.09227 -0.88139 1.19787 -2.99792 -3.04815 -0.96889 1.11851 3.05765 -1.10009 0.94655 -1.15000 0.97545 3.02209 0.88669 3.01214 -1.22440 -3.09233 1.06244 -0.97985 1.06032 -1.06809 -3.11038 -0.95794 -3.08635 1.15455 -1.59870 1.49011 0.52458 -2.66980 2.57973 -0.61465 3.09251 -0.05056 0.00257 -3.14050 -3.09291 0.05012 -0.00264 3.14040 0.00570 3.13631 -3.09264 0.03797 -0.00227 3.13827 3.14079 -0.00186 0.00240 -3.13734 -3.14063 0.00282 3.14075 0.00202 0.00021 -3.13853 -3.14081 -0.00208 -0.00108 3.13766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000834 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.930363e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7713 1.4301 1.4291 1.2291 1.5183 1.5059 1.3389 1.4465 1.3859 1.3694 1.3151 1.386 1.5298 1.5285 1.5335 1.5275 1.5343 1.0947 1.0887 1.528 1.0944 1.091 1.0905 1.0877 1.0921 1.0923 1.0935 1.0892 1.0915 1.0929 1.0891 1.538 1.0933 1.0934 1.5085 1.0943 1.0947 1.399 1.4 1.3659 1.0761 1.0783 1.3946 1.0849 1.3937 1.0851 1.0784 1.3903 1.0829 1.391 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.7205 110.223 128.8468 119.9913 128.0851 124.2907 107.1288 105.5152 101.387 107.0766 109.34 114.6989 111.8943 111.7174 99.6255 112.4784 110.7941 111.0134 110.01 112.2467 104.2988 110.8489 108.1933 111.5754 112.3457 109.4427 115.459 105.4385 109.0458 109.6943 110.5793 106.1095 111.29 111.3293 108.05 108.8434 109.0031 108.2493 110.8114 108.5959 111.7007 108.3155 109.0733 108.2494 110.5539 108.817 111.4638 108.5571 108.8942 108.4864 111.5865 110.0244 110.7717 109.5203 108.466 106.3186 125.5193 117.4833 116.9974 111.5761 109.4579 108.824 109.9678 109.582 107.3301 121.1308 120.4956 118.3067 105.3431 121.9546 132.6574 111.4742 121.8554 126.6624 121.34 119.6098 119.0501 121.3463 119.5349 119.1187 110.5201 121.8088 127.6681 118.7316 120.6961 120.5723 118.7292 120.714 120.5566 119.2491 119.2049 121.5459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 -33.9029 -154.4181 84.3795 43.4005 -76.8073 163.1864 12.1085 127.0907 -104.3162 -156.6087 -41.6265 86.9666 11.9129 129.5445 -103.9142 -178.2203 -60.5886 65.9527 166.0049 -13.9963 -1.7571 178.2418 107.9983 -72.0006 -62.864 117.1371 -173.1374 4.7137 -1.0288 176.8223 173.9342 -7.0278 1.4499 -179.512 -1.2195 179.7991 0.5382 -178.8792 63.0577 -58.1875 -171.7577 -48.573 -169.8183 76.6116 -177.2547 61.5001 -52.07 -64.6505 173.7291 54.9895 46.853 -74.7674 166.493 177.0042 55.3838 -63.3558 -32.0247 87.6939 -148.9698 -150.7473 -31.0287 92.3077 84.397 -155.8844 -32.548 -48.3443 -167.1987 73.4934 62.3139 -56.5406 -175.8485 -174.1015 67.0441 -52.2638 58.6889 177.8225 -62.5786 -50.4974 68.6362 -171.7649 -174.6415 -55.5079 64.091 175.1861 -63.0337 54.2298 -65.8953 55.885 173.1485 50.7968 172.5771 -70.1595 -177.1772 60.8731 -56.1409 60.7517 -61.198 -178.212 -54.8861 -176.8359 66.1502 -91.5891 85.3855 30.066 -152.9594 147.8172 -35.2082 177.1873 -2.897 0.1482 -179.9361 -177.2104 2.8716 -0.1518 179.9303 0.3206 179.6951 -177.1999 2.1746 -0.1306 179.8093 179.9533 -0.1068 0.1375 -179.7564 -179.9442 0.1619 179.9515 0.1153 0.0115 -179.8247 -179.955 -0.1187 -0.0609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0639898034 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.116016 0.000000 8.634742 4.428761 0.000000 8.965177 2.252989 2.269473 0.000000 8.950116 4.222913 2.266160 2.352646 0.000000 8.963260 5.970290 4.121043 4.456578 2.201960 0.000000 9.127142 1.408852 3.665963 1.498637 2.935975 4.638615 0.000000 9.185681 2.314914 2.800166 1.485088 3.734663 5.872619 2.449083 0.000000 9.737057 1.408825 4.218586 2.293887 4.611732 6.634924 2.274273 1.526058 0.000000 8.181000 2.363019 4.201251 2.548323 3.005553 4.059243 1.525987 3.639091 3.564494 0.000000 10.558339 2.396262 4.529587 2.513143 3.417662 4.926283 1.525724 3.416431 3.000707 2.512732 0.000000 10.377549 3.616694 3.041466 2.506799 4.345810 6.543184 3.631349 1.520520 2.503397 4.956532 4.158495 0.000000 8.013886 3.048529 3.040910 2.498549 4.394954 6.351095 3.401876 1.527426 2.498739 4.141258 4.679644 2.519715 0.000000 6.681641 2.969652 4.152392 3.036131 3.484732 4.386926 2.582861 3.845217 4.026360 1.521196 3.908487 5.283862 3.753174 0.000000 8.737122 3.528815 1.215265 1.335043 1.429189 3.563643 2.555159 2.442033 3.582200 3.106310 3.381949 3.049366 3.065227 3.362672 0.000000 6.019317 4.365908 5.286981 4.463119 4.315129 4.469446 3.919077 5.364077 5.521308 2.520133 5.026891 6.779069 5.173720 1.529757 4.559154 0.000000 4.519515 5.349441 5.769689 5.351525 5.240036 5.323070 5.082598 6.034408 6.345476 3.851753 6.347303 7.434245 5.467189 2.502730 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2.136175 4.202289 3.447651 2.773739 1.092052 5.039435 5.365089 4.213677 4.389576 5.208175 6.590797 4.221342 5.293636 7.282268 7.426188 5.073251 8.596745 8.719458 9.222195 3.227894 4.289443 2.508580 3.041316 1.776882 1.766246 0.000000 11.242708 3.823322 3.412818 2.701312 4.342947 6.528680 3.646841 2.170726 2.795034 5.080481 3.742710 1.092314 3.489481 5.681725 3.236717 7.147919 7.970785 4.666153 5.633835 8.775973 8.195101 6.023300 9.690378 9.161677 9.850104 2.464993 3.528022 5.744534 5.412863 3.002742 4.205970 4.627948 0.000000 10.820741 4.061319 4.004833 3.440271 5.451652 7.664448 4.403916 2.143451 2.715411 5.752177 4.908094 1.093517 2.824935 5.989340 4.096798 7.508095 8.079592 6.086808 6.582437 8.671584 8.306071 7.398070 9.417241 9.077940 9.591823 2.722668 2.891748 6.377714 6.328326 4.279376 5.579719 5.644250 1.771905 0.000000 10.242744 4.468984 2.504905 2.905247 4.301481 6.438236 4.288325 2.179475 3.480597 5.453155 4.882552 1.089228 2.754570 5.604733 2.960427 7.013646 7.536196 5.012662 5.360518 8.348017 7.507941 6.250857 9.060101 8.283986 9.014718 3.664433 3.986411 6.308114 5.788662 4.423184 5.252092 5.835662 1.776838 1.768668 0.000000 7.259835 2.765470 3.622605 2.746681 4.525623 6.267855 3.250569 2.172922 2.685538 3.646018 4.686910 3.485689 1.091514 2.982341 3.402400 4.335697 4.556483 5.697442 5.023567 4.957743 4.933453 6.612333 5.653464 5.631624 5.944964 3.754895 2.668776 4.284363 4.482603 4.905376 5.343232 5.202154 4.320412 3.777393 3.787040 0.000000 8.464467 3.653474 3.941990 3.438910 5.449395 7.435712 4.275308 2.151798 2.806440 5.103742 5.445230 2.736688 1.092852 4.692441 4.072811 6.089397 6.275308 6.522601 6.172185 6.628799 6.504246 7.615708 7.171553 7.055167 7.358837 3.643720 2.509948 5.737143 5.888294 5.304243 6.171729 6.048266 3.765459 2.579168 2.995261 1.773410 0.000000 7.681787 3.936110 2.463384 2.789895 4.175675 6.018229 3.971396 2.182499 3.469057 4.545439 5.241112 2.842515 1.089108 3.989732 2.855961 5.263362 5.394717 5.398723 4.718411 6.045066 5.330300 6.357316 6.583589 5.926878 6.514359 4.314694 3.670654 5.427232 5.087380 5.277494 5.693185 6.025675 3.806793 3.274714 2.621593 1.774109 1.770672 0.000000 6.603304 2.699310 4.720116 3.372439 4.378359 5.458971 2.868800 3.781596 3.725583 2.162032 4.279161 5.299623 3.454774 1.093330 3.987806 2.164387 2.767524 5.394202 4.486701 3.179756 3.724885 5.943396 4.323620 4.742417 4.969469 4.671009 3.950898 2.467427 3.066715 4.996602 4.780605 4.442287 5.790838 5.811736 5.709067 2.500726 4.237441 3.907905 0.000000 6.507622 3.324742 3.314885 2.681256 2.984704 4.051203 2.815070 3.473056 4.064463 2.171491 4.223190 4.804538 3.181514 1.093373 2.706129 2.150858 2.705308 4.205139 2.922603 3.717491 3.032450 4.691514 4.708090 4.182206 4.878273 4.944323 4.568899 3.068897 2.581923 4.904926 4.420022 4.749146 5.288293 5.549116 4.921114 2.589071 4.205679 3.170373 1.750030 0.000000 6.542763 4.559902 6.222939 5.069784 5.042343 5.099245 4.239696 5.950942 5.857674 2.780478 5.206498 7.407197 5.826398 2.164317 5.356215 1.094312 2.144881 5.754702 4.638617 2.673644 3.383097 5.757972 4.051912 4.555480 4.798989 6.610980 6.239793 2.624468 3.029196 6.207215 5.324249 5.122866 7.700720 8.072800 7.755327 4.940835 6.697109 6.087443 2.499040 3.055219 0.000000 6.531834 4.923807 5.217415 4.602037 3.841254 3.493416 4.154096 5.738024 6.051623 2.733342 5.094171 7.035419 5.670371 2.156488 4.449417 1.094737 2.140317 4.589019 3.106720 3.367728 2.678169 4.381820 4.540577 4.049709 4.789242 6.769256 6.632345 3.142154 2.459348 6.071331 4.926571 5.323831 7.292110 7.865146 7.174040 4.995956 6.682940 5.649637 3.059764 2.507354 1.763425 0.000000 11.099798 4.837859 3.666811 3.255005 2.158052 3.320344 3.510231 4.519881 5.076243 4.036070 3.002040 4.683533 5.662478 5.082761 2.857826 5.930536 7.101690 1.076069 3.239679 8.299118 7.227597 2.239579 9.424481 8.485505 9.486829 4.949835 6.156445 4.735803 3.441987 3.156487 2.187484 3.920466 4.125004 5.719502 4.783772 5.953322 6.563165 5.642843 5.870834 4.855666 6.443636 5.463236 0.000000 7.145878 5.258904 3.054421 3.701882 2.143915 2.141413 4.208581 4.863489 5.831481 3.596055 5.139174 5.722688 4.821086 3.188916 2.770513 3.370105 3.805287 3.244288 1.078258 5.164393 3.340455 3.204625 5.962131 4.457965 5.649263 6.478456 6.561430 4.584262 3.151163 5.789231 4.806139 5.875396 6.006288 6.690571 5.471161 4.650719 5.885350 4.339389 4.144179 2.465717 4.370757 2.814779 4.218283 0.000000 4.877189 5.616769 7.351764 6.393810 6.827182 7.100105 5.806745 6.809170 6.697291 4.653391 7.041341 8.313866 6.164389 3.477434 6.756796 2.737692 2.152690 7.805580 6.398856 1.084939 3.389503 7.926904 2.142780 3.873638 3.377203 7.640863 6.696375 4.536712 5.211521 7.898233 7.393227 6.956657 8.867780 8.756579 8.625389 5.103580 6.776297 6.430215 3.088173 4.080079 2.469808 3.692220 8.485084 5.795904 0.000000 4.877153 6.186233 4.932966 5.308772 4.427931 4.076341 5.528811 6.174051 6.946252 4.495900 6.729045 7.305452 5.615233 3.365497 4.743777 2.724344 2.152974 5.531186 3.392472 3.388994 1.085108 5.328790 3.873618 2.142815 3.377688 7.816008 7.398127 5.211804 4.355648 7.511051 6.595019 7.221406 7.811300 8.098238 7.113416 5.060480 6.556545 5.179108 4.030689 2.895143 3.709566 2.485740 6.501492 2.426439 4.290257 0.000000 11.060366 6.731935 5.321590 5.322106 3.242935 2.158639 5.304360 6.781828 7.351887 5.012988 4.969374 7.204100 7.606873 5.843774 4.627145 6.002219 7.115084 2.197517 3.175942 8.437301 7.069966 1.078406 9.530442 8.330651 9.463065 7.408613 8.390279 5.589012 3.984093 5.522365 3.944374 5.566208 6.801376 8.277645 7.158157 7.648577 8.638721 7.416682 6.873152 5.708349 6.459652 5.126681 2.754984 4.193610 8.730848 6.192634 0.000000 2.872792 7.569098 8.538068 8.074850 8.453235 8.643040 7.823498 8.278654 8.399335 6.797305 9.197917 9.682362 7.255925 5.394023 8.251894 4.689876 3.416957 9.599080 7.862437 2.158562 3.871372 9.674592 1.082851 3.406974 2.153387 9.440602 8.236282 6.874783 7.317518 9.971872 9.550097 9.243458 10.418091 10.028886 9.813583 6.256828 7.694594 7.304961 4.978835 5.605242 4.750332 5.481503 10.356769 7.015851 2.474285 4.956456 10.531481 0.000000 2.872117 8.002468 6.567921 7.245233 6.664040 6.391039 7.619882 7.764619 8.600500 6.690913 8.961393 8.830880 6.795631 5.323054 6.701398 4.682443 3.417366 7.858718 5.685908 3.871549 2.157888 7.687471 3.406750 1.082834 2.153792 9.584143 8.818375 7.339304 6.734188 9.668327 8.945918 9.445434 9.534139 9.459410 8.513535 6.222613 7.502440 6.230732 5.614223 4.810871 5.499519 4.751959 8.802793 4.633324 4.956454 2.474844 8.541965 4.298805 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3133384 0.1099212 0.0989606 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= 716 716 716 716 716 MxSgAt= 49 MxSgA2= 49. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2418.9690680175 49 49 49 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 -0.0642965196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2392.6734586532 49 49 49 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 -0.0625038272 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2407.5399563519 49 49 49 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 -0.0634722133 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2419.9335555917 49 49 49 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 -0.0646999993 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2413.3490402943 49 49 49 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 -0.0639744837 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2414.8059231076 49 49 49 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 -0.0641314318 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2416.1588269420 49 49 49 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 -0.0642142525 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2416.4288744484 49 49 49 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 -0.0642335269 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2415.7556313243 49 49 49 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 -0.0641936798 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2415.0154100787 49 49 49 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 -0.0641496704 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2414.8428651950 49 49 49 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 -0.0641345622 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2414.8406982608 49 49 49 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 -0.0641347976 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2414.8756332160 49 49 49 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 -0.0641376988 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2414.9335520710 49 49 49 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 -0.0641412946 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2414.8708754982 49 49 49 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 -0.0641366489 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2414.9737694921 49 49 49 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 -0.0641444762 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.16D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.59D-07 NBFU= 701 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= 717 717 717 717 717 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04672372394 -1513.31934810694 -0.272624382997 -1513.69404886920 -0.374700762261 -1513.36138728080 0.332661588404 -1513.74163345960 -0.380246178805 -1513.77103060225 -0.029397142651 -1513.77136374792 -0.000333145664 -1513.77137197533 -0.000008227415 -1513.77137424048 -0.000002265152 -1513.77137433640 -0.000000095920 -1513.77137435021 -0.000000013807 -1513.77137435134 -0.000000001127 -1513.77137435117 0.000000000166 -1513.77137435134 -0.000000000167 -1513.77137435144 -0.000000000101 -1513.77137435124 0.000000000202 -1513.77137435 16 1.508745438540e+03 -8.398674653163e+03 2.949151665897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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. -2.53158141e+00 -1.90942608e+00 1.85531141e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011168281 0.003132869 -0.010585390 -0.002857353 0.014898148 0.004086202 -0.001977157 -0.008070802 -0.019043065 -0.001136742 -0.004166039 -0.001413036 0.000979562 0.001313060 -0.000967922 -0.012260421 -0.005985583 0.007370699 -0.003579573 -0.005761730 0.012085135 0.004519059 0.002690739 -0.005720732 0.011533446 0.003916932 -0.008241583 -0.002297155 0.000073580 0.004171636 0.004873927 -0.002457702 0.004329913 0.004064734 -0.003448512 -0.002134019 -0.004445591 0.002418354 -0.003741540 0.000686660 0.000001549 -0.003395310 0.002635560 0.006028414 0.009061063 -0.001066723 -0.001021938 0.003555536 0.001135981 -0.000316149 0.002601622 0.009939177 -0.003423818 0.004716231 -0.011480851 0.006586071 -0.012345852 0.002461044 0.003901296 0.001441778 0.000136204 -0.005229359 0.001342345 0.006194388 -0.006513909 0.010735318 -0.000184439 0.005165259 -0.001156041 -0.002410986 -0.004249544 -0.001295025 0.005762550 -0.001535080 0.005300370 -0.001112407 -0.000700648 0.001091671 -0.001297890 0.000172266 0.000242055 0.001482786 0.001071524 -0.000434845 0.000496873 -0.001303764 -0.001181877 0.000232877 0.000426318 -0.001900127 -0.001431901 -0.000809426 -0.000621664 -0.000962397 0.002324098 -0.000322361 0.000092567 -0.000422322 0.001841207 0.000404584 0.001759404 -0.000848245 -0.002068484 -0.001153039 -0.000273956 -0.000225402 0.000173966 0.002002566 0.001811311 0.000504836 -0.000620628 -0.000520567 -0.002196607 0.000437185 0.000661015 0.000838157 -0.000165742 0.000814625 -0.000869116 0.000447159 0.000269546 0.001635067 0.000566245 0.000157427 -0.001097463 -0.000452885 -0.000210742 0.000781777 -0.000614940 0.001042837 0.001130988 -0.000107380 0.000979427 0.000551599 0.000625851 0.000868455 -0.000912772 0.000470147 0.000164669 -0.000332630 0.000512288 -0.000680905 0.000892097 -0.000693752 -0.001025325 -0.000410415 -0.000756304 0.019043065 0.004409725 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77529649540 -1513.77531061661 -0.000014121214 -1513.77531072740 -0.000000110786 -1513.77531076696 -0.000000039563 -1513.77531078218 -0.000000015224 -1513.77531078339 -0.000000001206 -1513.77531078339 -0.000000000002 -1513.77531078350 -0.000000000111 -1513.77531078342 0.000000000084 -1513.77531078 9 1.508085699237e+03 -8.373952936498e+03 2.937171249381e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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) PT235451.600S Wed Dec 1 13:31:54 2021 -2.63165126e+00 -1.92282710e+00 1.91382708e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7753108 4.516E-9 5.283E-6 7.222668,-7.6967159,0.4740479,0.8006412,-0.0709528,0.1576203 C01 [X(C19H24Cl1N3O2)] 3.29797 1.5760995 0.9617124 -0.000008709 -0.000010272 -0.000002700 0.000006785 0.000005127 -0.000002093 -0.000003414 0.000001099 -0.000001971 0.000015108 0.000012936 0.000010041 0.000004513 0.000008775 -0.000000104 -0.000002551 -0.000009324 0.000006522 0.000001792 -0.000000203 0.000002295 -0.000002476 -0.000000294 -0.000015062 -0.000005527 0.000003132 -0.000000172 -0.000014869 0.000011402 0.000004160 -0.000002522 0.000010472 0.000003067 -0.000001760 0.000002136 0.000001072 -0.000004033 0.000003037 -0.000004999 0.000004056 -0.000003291 0.000000624 0.000010370 -0.000015185 0.000002537 -0.000003058 -0.000001186 0.000003518 -0.000001035 -0.000005607 -0.000000971 0.000006965 -0.000003654 -0.000000219 -0.000000204 -0.000002064 0.000001714 -0.000007086 -0.000001592 -0.000003088 0.000000716 -0.000005373 0.000003344 0.000007225 0.000013234 0.000002996 -0.000000513 -0.000007915 0.000003113 -0.000000492 -0.000005702 0.000002452 0.000002399 -0.000013618 0.000006720 -0.000000603 0.000004543 -0.000001450 -0.000006732 0.000002527 -0.000003487 0.000001181 0.000002428 -0.000002425 0.000007593 0.000000867 -0.000004145 0.000002659 0.000009563 -0.000005488 0.000001753 0.000006346 -0.000003526 0.000000422 0.000008577 -0.000003289 0.000001616 0.000004515 -0.000000851 -0.000002521 0.000004093 -0.000002141 -0.000001902 0.000000207 0.000001075 -0.000002573 -0.000001950 -0.000002794 -0.000001086 -0.000000447 -0.000000845 -0.000001423 -0.000001810 -0.000000156 -0.000002631 -0.000000984 -0.000000980 -0.000000350 -0.000002704 -0.000000349 -0.000002708 0.000000470 -0.000002455 0.000001137 -0.000002005 0.000000770 0.000003739 0.000002812 0.000000258 0.000005278 -0.000001925 0.000003459 -0.000005117 -0.000003918 -0.000001884 -0.000000197 -0.000005224 0.000001965 0.000009279 0.000005620 0.000004603 -0.000007119 -0.000007071 -0.000001778 -0.000001376 -0.000010601 0.000003117 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization oxpoconazole CONF86 water EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization oxpoconazole CONF86 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF86/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7713 1.4301 1.4291 1.2291 1.5183 1.5059 1.3389 1.4465 1.3859 1.3694 1.3151 1.386 1.5298 1.5285 1.5335 1.5275 1.5343 1.0947 1.0887 1.528 1.0944 1.091 1.0905 1.0877 1.0921 1.0923 1.0935 1.0892 1.0915 1.0929 1.0891 1.538 1.0933 1.0934 1.5085 1.0943 1.0947 1.399 1.4 1.3659 1.0761 1.0783 1.3946 1.0849 1.3937 1.0851 1.0784 1.3903 1.0829 1.391 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.7205 110.223 128.8468 119.9913 128.0851 124.2907 107.1288 105.5152 101.387 107.0766 109.34 114.6989 111.8943 111.7174 99.6255 112.4784 110.7941 111.0134 110.01 112.2467 104.2988 110.8489 108.1933 111.5754 112.3457 109.4427 115.459 105.4385 109.0458 109.6943 110.5793 106.1095 111.29 111.3293 108.05 108.8434 109.0031 108.2493 110.8114 108.5959 111.7007 108.3155 109.0733 108.2494 110.5539 108.817 111.4638 108.5571 108.8942 108.4864 111.5865 110.0244 110.7717 109.5203 108.466 106.3186 125.5193 117.4833 116.9974 111.5761 109.4579 108.824 109.9678 109.582 107.3301 121.1308 120.4956 118.3067 105.3431 121.9546 132.6574 111.4742 121.8554 126.6624 121.34 119.6098 119.0501 121.3463 119.5349 119.1187 110.5201 121.8088 127.6681 118.7316 120.6961 120.5723 118.7292 120.714 120.5566 119.2491 119.2049 121.5459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 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-70.1595 -177.1772 60.8731 -56.1409 60.7517 -61.198 -178.212 -54.8861 -176.8359 66.1502 -91.5891 85.3855 30.066 -152.9594 147.8172 -35.2082 177.1873 -2.897 0.1482 -179.9361 -177.2104 2.8716 -0.1518 179.9303 0.3206 179.6951 -177.1999 2.1746 -0.1306 179.8093 179.9533 -0.1068 0.1375 -179.7564 -179.9442 0.1619 179.9515 0.1153 0.0115 -179.8247 -179.955 -0.1187 -0.0609 179.7754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00182 0.00229 0.00295 0.00308 0.00366 0.00488 0.00642 0.00813 0.00853 0.01235 0.01535 0.01608 0.01728 0.01746 0.01787 0.02011 0.02115 0.02236 0.02557 0.02576 0.02658 0.02886 0.02897 0.03188 0.03739 0.03780 0.03868 0.03914 0.04239 0.04318 0.04336 0.04356 0.04479 0.04491 0.04552 0.04593 0.04616 0.04683 0.04796 0.05195 0.05575 0.05673 0.06119 0.06506 0.07017 0.07565 0.07598 0.07763 0.08338 0.08943 0.09408 0.09990 0.10124 0.10289 0.10676 0.11151 0.11429 0.11792 0.11933 0.12085 0.12192 0.12360 0.12394 0.12508 0.12565 0.13121 0.13634 0.14354 0.14779 0.14891 0.14971 0.15015 0.15201 0.15597 0.16884 0.17739 0.17937 0.18791 0.18794 0.19330 0.20112 0.20222 0.20863 0.21975 0.22541 0.23079 0.23437 0.23905 0.24800 0.24860 0.25593 0.26677 0.27190 0.27491 0.28137 0.28404 0.29235 0.29359 0.30628 0.31391 0.32358 0.32721 0.32759 0.32926 0.33115 0.33273 0.33422 0.33594 0.33618 0.33764 0.33873 0.33881 0.34140 0.34186 0.34317 0.34656 0.34726 0.34875 0.35226 0.35391 0.35520 0.35700 0.35996 0.36139 0.36397 0.37152 0.37493 0.37835 0.40172 0.40884 0.41650 0.42896 0.46055 0.46069 0.46160 0.50089 0.52354 0.57002 0.75166 0.80589 Angle between quadratic step and forces= 77.49 degrees. 1 2 0.00015863 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.34736 2.70252 2.70059 2.32263 2.86924 2.84580 2.53020 2.73357 2.61897 2.58773 2.48524 2.61922 2.89094 2.88842 2.89792 2.88657 2.89949 2.06868 2.05726 2.88757 2.06819 2.06174 2.06074 2.05547 2.06368 2.06417 2.06645 2.05834 2.06266 2.06519 2.05812 2.90640 2.06609 2.06617 2.85064 2.06795 2.06875 2.64367 2.64566 2.58126 2.03348 2.03761 2.63546 2.05024 2.63369 2.05056 2.03789 2.62734 2.04629 2.62857 2.04626 1.88008 1.92375 2.24880 2.09424 2.23551 2.16928 1.86975 1.84159 1.76954 1.86884 1.90834 2.00187 1.95292 1.94984 1.73879 1.96312 1.93372 1.93755 1.92004 1.95908 1.82036 1.93468 1.88833 1.94736 1.96080 1.91014 2.01514 1.84025 1.90321 1.91453 1.92997 1.85196 1.94238 1.94306 1.88583 1.89968 1.90246 1.88931 1.93402 1.89536 1.94955 1.89046 1.90369 1.88931 1.92953 1.89921 1.94541 1.89468 1.90056 1.89344 1.94755 1.92029 1.93333 1.91149 1.89309 1.85561 2.19072 2.05047 2.04199 1.94737 1.91040 1.89934 1.91930 1.91257 1.87326 2.11413 2.10304 2.06484 1.83858 2.12851 2.31531 1.94559 2.12678 2.21068 2.11778 2.08759 2.07782 2.11789 2.08628 2.07901 1.92894 2.12597 2.22823 2.07226 2.10654 2.10438 2.07222 2.10686 2.10411 2.08129 2.08052 2.12138 -0.59172 -2.69510 1.47270 0.75748 -1.34054 2.84814 0.21133 2.21815 -1.82066 -2.73334 -0.72652 1.51785 0.20792 2.26098 -1.81364 -3.11053 -1.05747 1.15109 2.89733 -0.24428 -0.03067 3.11091 1.88493 -1.25665 -1.09718 2.04443 -3.02182 0.08227 -0.01796 3.08613 3.03572 -0.12266 0.02531 -3.13308 -0.02128 3.13809 0.00939 -3.12203 1.10056 -1.01556 -2.99774 -0.84776 -2.96389 1.33712 -3.09368 1.07338 -0.90879 -1.12836 3.03214 0.95975 0.81774 -1.30494 2.90585 3.08931 0.96663 -1.10577 -0.55894 1.53055 -2.60001 -2.63104 -0.54155 1.61107 1.47301 -2.72070 -0.56807 -0.84377 -2.91817 1.28270 1.08758 -0.98682 -3.06914 -3.03864 1.17014 -0.91218 1.02431 3.10359 -1.09220 -0.88135 1.19793 -2.99786 -3.04807 -0.96880 1.11860 3.05757 -1.10015 0.94649 -1.15009 0.97538 3.02201 0.88657 3.01204 -1.22451 -3.09233 1.06244 -0.97984 1.06032 -1.06811 -3.11039 -0.95794 -3.08637 1.15454 -1.59853 1.49026 0.52475 -2.66964 2.57990 -0.61450 3.09250 -0.05056 0.00259 -3.14048 -3.09291 0.05012 -0.00265 3.14038 0.00560 3.13627 -3.09272 0.03795 -0.00228 3.13827 3.14078 -0.00186 0.00240 -3.13734 -3.14062 0.00283 3.14075 0.00201 0.00020 -3.13853 -3.14081 -0.00207 -0.00106 3.13767 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00000 -0.00000 0.00003 0.00003 0.00005 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00006 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00005 -0.00000 0.00002 -0.00002 -0.00003 -0.00005 0.00008 0.00004 -0.00003 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00009 0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00000 0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00001 -0.00005 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00007 0.00006 0.00008 0.00001 0.00000 -0.00000 -0.00012 -0.00007 -0.00008 0.00022 0.00027 0.00027 0.00012 0.00012 0.00013 -0.00018 -0.00018 -0.00017 -0.00037 -0.00030 -0.00000 0.00007 0.00037 0.00030 0.00035 0.00029 -0.00008 -0.00011 -0.00007 -0.00010 0.00005 0.00003 0.00003 0.00002 0.00001 0.00003 -0.00006 -0.00001 0.00005 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00004 -0.00004 0.00032 0.00033 0.00029 0.00031 0.00031 0.00027 0.00031 0.00032 0.00028 -0.00007 -0.00007 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00025 -0.00026 -0.00026 -0.00029 -0.00031 -0.00031 -0.00030 -0.00032 -0.00032 -0.00013 -0.00016 -0.00016 -0.00013 -0.00015 -0.00015 -0.00015 -0.00017 -0.00017 0.00009 0.00008 0.00009 0.00012 0.00011 0.00012 0.00018 0.00017 0.00018 -0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 0.00003 0.00001 -0.00015 -0.00013 -0.00016 -0.00014 -0.00015 -0.00012 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00008 0.00003 0.00011 0.00007 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00000 -0.00000 0.00003 0.00003 0.00005 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00006 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00005 -0.00000 0.00002 -0.00002 -0.00003 -0.00005 0.00008 0.00004 -0.00003 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00009 0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00000 0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00001 -0.00005 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00007 0.00006 0.00008 0.00001 0.00000 -0.00000 -0.00012 -0.00007 -0.00008 0.00022 0.00027 0.00027 0.00012 0.00012 0.00013 -0.00018 -0.00018 -0.00017 -0.00037 -0.00030 -0.00000 0.00007 0.00037 0.00030 0.00035 0.00029 -0.00008 -0.00011 -0.00007 -0.00010 0.00005 0.00003 0.00003 0.00002 0.00001 0.00003 -0.00006 -0.00001 0.00005 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00004 -0.00004 0.00032 0.00033 0.00029 0.00031 0.00031 0.00027 0.00031 0.00032 0.00028 -0.00007 -0.00007 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00025 -0.00026 -0.00026 -0.00029 -0.00031 -0.00031 -0.00030 -0.00032 -0.00032 -0.00013 -0.00016 -0.00016 -0.00013 -0.00015 -0.00015 -0.00015 -0.00017 -0.00017 0.00009 0.00008 0.00009 0.00012 0.00011 0.00012 0.00018 0.00017 0.00018 -0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 0.00003 0.00001 -0.00015 -0.00013 -0.00016 -0.00014 -0.00015 -0.00012 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00008 0.00003 0.00011 0.00007 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 3.34740 2.70253 2.70059 2.32263 2.86927 2.84582 2.53025 2.73355 2.61897 2.58775 2.48525 2.61923 2.89096 2.88840 2.89792 2.88656 2.89950 2.06868 2.05726 2.88754 2.06819 2.06174 2.06075 2.05546 2.06368 2.06417 2.06645 2.05835 2.06266 2.06519 2.05811 2.90642 2.06609 2.06618 2.85064 2.06795 2.06875 2.64368 2.64566 2.58126 2.03347 2.03761 2.63545 2.05024 2.63369 2.05055 2.03789 2.62734 2.04630 2.62856 2.04626 1.88008 1.92376 2.24880 2.09418 2.23552 2.16928 1.86974 1.84157 1.76954 1.86888 1.90829 2.00187 1.95295 1.94982 1.73876 1.96306 1.93380 1.93759 1.92001 1.95907 1.82037 1.93467 1.88831 1.94736 1.96080 1.91015 2.01516 1.84024 1.90312 1.91456 1.92998 1.85199 1.94233 1.94306 1.88583 1.89969 1.90246 1.88934 1.93403 1.89536 1.94951 1.89047 1.90369 1.88932 1.92954 1.89916 1.94543 1.89468 1.90057 1.89346 1.94755 1.92029 1.93334 1.91148 1.89309 1.85561 2.19072 2.05046 2.04201 1.94737 1.91040 1.89933 1.91928 1.91257 1.87328 2.11413 2.10304 2.06485 1.83858 2.12851 2.31530 1.94560 2.12676 2.21069 2.11778 2.08759 2.07782 2.11789 2.08629 2.07900 1.92895 2.12597 2.22821 2.07225 2.10655 2.10438 2.07221 2.10686 2.10412 2.08128 2.08052 2.12139 -0.59164 -2.69505 1.47278 0.75749 -1.34054 2.84814 0.21121 2.21808 -1.82074 -2.73312 -0.72625 1.51812 0.20804 2.26110 -1.81351 -3.11072 -1.05765 1.15092 2.89696 -0.24458 -0.03067 3.11097 1.88529 -1.25635 -1.09683 2.04472 -3.02190 0.08216 -0.01802 3.08603 3.03577 -0.12262 0.02534 -3.13305 -0.02127 3.13811 0.00934 -3.12204 1.10061 -1.01556 -2.99773 -0.84774 -2.96392 1.33710 -3.09367 1.07334 -0.90883 -1.12804 3.03247 0.96003 0.81805 -1.30462 2.90612 3.08962 0.96695 -1.10549 -0.55901 1.53047 -2.60007 -2.63105 -0.54156 1.61108 1.47300 -2.72070 -0.56806 -0.84401 -2.91843 1.28244 1.08729 -0.98713 -3.06944 -3.03895 1.16982 -0.91250 1.02418 3.10343 -1.09236 -0.88147 1.19778 -2.99801 -3.04822 -0.96897 1.11842 3.05766 -1.10007 0.94657 -1.14997 0.97548 3.02213 0.88675 3.01221 -1.22434 -3.09233 1.06246 -0.97984 1.06032 -1.06808 -3.11038 -0.95794 -3.08634 1.15455 -1.59869 1.49013 0.52459 -2.66978 2.57974 -0.61462 3.09252 -0.05055 0.00257 -3.14050 -3.09292 0.05011 -0.00264 3.14040 0.00567 3.13630 -3.09261 0.03802 -0.00227 3.13826 3.14079 -0.00186 0.00240 -3.13733 -3.14063 0.00283 3.14075 0.00202 0.00021 -3.13852 -3.14081 -0.00208 -0.00108 3.13765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000756 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.663699e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7713 1.4301 1.4291 1.2291 1.5183 1.5059 1.3389 1.4465 1.3859 1.3694 1.3151 1.386 1.5298 1.5285 1.5335 1.5275 1.5343 1.0947 1.0887 1.528 1.0944 1.091 1.0905 1.0877 1.0921 1.0923 1.0935 1.0892 1.0915 1.0929 1.0891 1.538 1.0933 1.0934 1.5085 1.0943 1.0947 1.399 1.4 1.3659 1.0761 1.0783 1.3946 1.0849 1.3937 1.0851 1.0784 1.3903 1.0829 1.391 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.7205 110.223 128.8468 119.9913 128.0851 124.2907 107.1288 105.5152 101.387 107.0766 109.34 114.6989 111.8943 111.7174 99.6255 112.4784 110.7941 111.0134 110.01 112.2467 104.2988 110.8489 108.1933 111.5754 112.3457 109.4427 115.459 105.4385 109.0458 109.6943 110.5793 106.1095 111.29 111.3293 108.05 108.8434 109.0031 108.2493 110.8114 108.5959 111.7007 108.3155 109.0733 108.2494 110.5539 108.817 111.4638 108.5571 108.8942 108.4864 111.5865 110.0244 110.7717 109.5203 108.466 106.3186 125.5193 117.4833 116.9974 111.5761 109.4579 108.824 109.9678 109.582 107.3301 121.1308 120.4956 118.3067 105.3431 121.9546 132.6574 111.4742 121.8554 126.6624 121.34 119.6098 119.0501 121.3463 119.5349 119.1187 110.5201 121.8088 127.6681 118.7316 120.6961 120.5723 118.7292 120.714 120.5566 119.2491 119.2049 121.5459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 -33.9029 -154.4181 84.3795 43.4005 -76.8073 163.1864 12.1085 127.0907 -104.3162 -156.6087 -41.6265 86.9666 11.9129 129.5445 -103.9142 -178.2203 -60.5886 65.9527 166.0049 -13.9963 -1.7571 178.2418 107.9983 -72.0006 -62.864 117.1371 -173.1374 4.7137 -1.0288 176.8223 173.9342 -7.0278 1.4499 -179.512 -1.2195 179.7991 0.5382 -178.8792 63.0577 -58.1875 -171.7577 -48.573 -169.8183 76.6116 -177.2547 61.5001 -52.07 -64.6505 173.7291 54.9895 46.853 -74.7674 166.493 177.0042 55.3838 -63.3558 -32.0247 87.6939 -148.9698 -150.7473 -31.0287 92.3077 84.397 -155.8844 -32.548 -48.3443 -167.1987 73.4934 62.3139 -56.5406 -175.8485 -174.1015 67.0441 -52.2638 58.6889 177.8225 -62.5786 -50.4974 68.6362 -171.7649 -174.6415 -55.5079 64.091 175.1861 -63.0337 54.2298 -65.8953 55.885 173.1485 50.7968 172.5771 -70.1595 -177.1772 60.8731 -56.1409 60.7517 -61.198 -178.212 -54.8861 -176.8359 66.1502 -91.5891 85.3855 30.066 -152.9594 147.8172 -35.2082 177.1873 -2.897 0.1482 -179.9361 -177.2104 2.8716 -0.1518 179.9303 0.3206 179.6951 -177.1999 2.1746 -0.1306 179.8093 179.9533 -0.1068 0.1375 -179.7564 -179.9442 0.1619 179.9515 0.1153 0.0115 -179.8247 -179.955 -0.1187 -0.0609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 727 A 702 A 702 1109 727 96 96 2414.9737694921 49 49 49 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 -0.0641444762 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.175111 0.000000 8.728932 4.479094 0.000000 9.014143 2.282099 2.283751 0.000000 8.985738 4.268154 2.290003 2.375631 0.000000 8.953466 6.020685 4.162521 4.491650 2.218851 0.000000 9.192045 1.430111 3.704989 1.518336 2.965162 4.677577 0.000000 9.228045 2.340189 2.822387 1.505930 3.778425 5.924548 2.480715 0.000000 9.783991 1.429092 4.249658 2.322018 4.664543 6.698344 2.309038 1.533511 0.000000 8.251797 2.381273 4.256446 2.566483 3.024064 4.078586 1.529818 3.670132 3.597057 0.000000 10.635472 2.414399 4.545368 2.524366 3.455686 4.997095 1.528488 3.435922 3.028458 2.531227 0.000000 10.415744 3.649933 3.027027 2.521922 4.385967 6.599301 3.663321 1.527508 2.522871 4.988318 4.175883 0.000000 8.022870 3.069483 3.064626 2.502524 4.405625 6.354542 3.421022 1.534344 2.513193 4.152539 4.694689 2.542074 0.000000 6.746168 2.976177 4.211070 3.040793 3.489651 4.381326 2.585528 3.858356 4.039891 1.528034 3.925357 5.299568 3.741396 0.000000 8.800660 3.564943 1.229082 1.338922 1.446542 3.597414 2.578437 2.465022 3.612256 3.136366 3.393558 3.056596 3.073212 3.387112 0.000000 6.069506 4.397373 5.314756 4.461036 4.278574 4.397035 3.932009 5.377884 5.553538 2.535662 5.060628 6.789597 5.155381 1.538003 4.557275 0.000000 4.562047 5.376830 5.805561 5.351650 5.212889 5.254963 5.100462 6.042530 6.368827 3.875139 6.383418 7.439035 5.439551 2.519395 5.322159 1.508494 0.000000 10.230604 4.881471 3.367911 3.205065 1.385897 2.261458 3.475972 4.619453 5.294492 3.628660 3.343843 5.013054 5.528998 4.488046 2.546839 5.162140 6.273532 0.000000 8.174886 5.115442 3.016812 3.452519 1.369368 1.315133 3.872400 4.799418 5.693947 3.393342 4.518335 5.546194 5.091924 3.465887 2.489908 3.776891 4.536723 2.216701 0.000000 4.028278 5.864480 6.883172 6.256303 6.468052 6.634987 5.896336 6.718564 6.852293 4.737572 7.211443 8.171428 5.961400 3.376336 6.419199 2.532733 1.398971 7.536375 5.897156 0.000000 4.027429 6.177939 5.544531 5.660258 5.169119 5.010279 5.745670 6.366252 6.990467 4.652615 7.043418 7.613131 5.649845 3.313148 5.314840 2.525690 1.400024 6.310211 4.277417 2.403057 0.000000 10.184217 5.891747 4.309969 4.362072 2.188224 1.386032 4.467153 5.826221 6.484836 4.190360 4.369071 6.318729 6.572230 4.916735 3.602371 5.192509 6.264358 1.365946 2.150778 7.596350 6.198853 0.000000 2.734471 6.991765 7.620239 7.271679 7.476838 7.602402 7.089945 7.592755 7.837370 6.023884 8.470750 8.982339 6.618540 4.581209 7.342031 3.820090 2.435495 8.629140 6.827262 1.394626 2.788527 8.667524 0.000000 2.734399 7.258707 6.423276 6.759803 6.373899 6.219115 6.963199 7.279183 7.959135 5.955906 8.325981 8.471920 6.336159 4.533743 6.388193 3.814727 2.435671 7.569810 5.473425 2.788724 1.393687 7.459371 2.427224 0.000000 1.771347 7.600251 7.398693 7.474579 7.415850 7.404048 7.538798 7.829909 8.327345 6.521890 8.947713 9.104174 6.775031 5.035434 7.309104 4.298275 2.790702 8.623237 6.627775 2.396284 2.396003 8.587277 1.390330 1.390978 0.000000 10.855494 2.086679 4.726515 2.811732 5.011096 7.066799 2.710470 2.187381 1.094696 4.157514 2.845586 2.598286 3.442522 4.882241 4.057234 6.366505 7.305920 5.381857 6.180887 7.837242 7.934159 6.640212 8.873460 8.959455 9.372686 0.000000 9.705142 2.049142 4.982255 3.258360 5.614115 7.617717 3.237525 2.192321 1.088655 4.325548 4.029066 3.064072 2.599619 4.514523 4.489296 5.988321 6.632982 6.337354 6.552938 6.912825 7.303173 7.499474 7.792292 8.143552 8.350782 1.782389 0.000000 8.649932 2.546352 5.317605 3.451138 4.030846 4.877007 2.104650 4.381040 3.937392 1.094440 2.719612 5.715352 4.891199 2.158669 4.179877 2.822810 4.218604 4.430734 4.364618 4.858002 5.224609 4.904543 6.215035 6.507745 6.908800 4.405202 4.554773 0.000000 8.571322 3.322610 4.265200 2.942691 2.508080 3.144643 2.149419 4.295886 4.418301 1.091028 2.699836 5.444677 4.871405 2.167310 3.121718 2.716492 4.124614 2.881373 2.719253 5.182913 4.720821 3.213450 6.461973 6.093050 6.826508 4.847819 5.256196 1.746651 0.000000 11.343514 2.725787 4.608741 2.694898 3.930490 5.689262 2.176204 3.253585 2.811253 3.484133 1.090498 3.631974 4.697939 4.747982 3.611942 6.005583 7.250552 3.762340 5.157307 8.054741 7.845480 4.947997 9.261553 9.077588 9.704023 2.277460 3.819873 3.724132 3.704053 0.000000 10.837351 3.363733 4.534595 2.909102 3.006203 4.253897 2.174582 4.098226 3.985838 2.758894 1.087706 4.718790 5.324109 4.194339 3.369289 5.127315 6.502410 2.532132 4.014097 7.476805 7.047177 3.449606 8.747962 8.379208 9.127526 3.818602 5.024628 3.055500 2.474746 1.771580 0.000000 10.934221 2.601749 5.560752 3.439072 4.377896 5.675479 2.136175 4.202289 3.447651 2.773739 1.092052 5.039435 5.365089 4.213677 4.389576 5.208175 6.590797 4.221342 5.293636 7.282268 7.426188 5.073251 8.596745 8.719458 9.222195 3.227894 4.289443 2.508580 3.041316 1.776882 1.766246 0.000000 11.242708 3.823322 3.412818 2.701312 4.342947 6.528680 3.646841 2.170726 2.795034 5.080481 3.742710 1.092314 3.489481 5.681725 3.236717 7.147919 7.970785 4.666153 5.633835 8.775973 8.195101 6.023300 9.690378 9.161677 9.850104 2.464993 3.528022 5.744534 5.412863 3.002742 4.205970 4.627948 0.000000 10.820741 4.061319 4.004833 3.440271 5.451652 7.664448 4.403916 2.143451 2.715411 5.752177 4.908094 1.093517 2.824935 5.989340 4.096798 7.508095 8.079592 6.086808 6.582437 8.671584 8.306071 7.398070 9.417241 9.077940 9.591823 2.722668 2.891748 6.377714 6.328326 4.279376 5.579719 5.644250 1.771905 0.000000 10.242744 4.468984 2.504905 2.905247 4.301481 6.438236 4.288325 2.179475 3.480597 5.453155 4.882552 1.089228 2.754570 5.604733 2.960427 7.013646 7.536196 5.012662 5.360518 8.348017 7.507941 6.250857 9.060101 8.283986 9.014718 3.664433 3.986411 6.308114 5.788662 4.423184 5.252092 5.835662 1.776838 1.768668 0.000000 7.259835 2.765470 3.622605 2.746681 4.525623 6.267855 3.250569 2.172922 2.685538 3.646018 4.686910 3.485689 1.091514 2.982341 3.402400 4.335697 4.556483 5.697442 5.023567 4.957743 4.933453 6.612333 5.653464 5.631624 5.944964 3.754895 2.668776 4.284363 4.482603 4.905376 5.343232 5.202154 4.320412 3.777393 3.787040 0.000000 8.464467 3.653474 3.941990 3.438910 5.449395 7.435712 4.275308 2.151798 2.806440 5.103742 5.445230 2.736688 1.092852 4.692441 4.072811 6.089397 6.275308 6.522601 6.172185 6.628799 6.504246 7.615708 7.171553 7.055167 7.358837 3.643720 2.509948 5.737143 5.888294 5.304243 6.171729 6.048266 3.765459 2.579168 2.995261 1.773410 0.000000 7.681787 3.936110 2.463384 2.789895 4.175675 6.018229 3.971396 2.182499 3.469057 4.545439 5.241112 2.842515 1.089108 3.989732 2.855961 5.263362 5.394717 5.398723 4.718411 6.045066 5.330300 6.357316 6.583589 5.926878 6.514359 4.314694 3.670654 5.427232 5.087380 5.277494 5.693185 6.025675 3.806793 3.274714 2.621593 1.774109 1.770672 0.000000 6.603304 2.699310 4.720116 3.372439 4.378359 5.458971 2.868800 3.781596 3.725583 2.162032 4.279161 5.299623 3.454774 1.093330 3.987806 2.164387 2.767524 5.394202 4.486701 3.179756 3.724885 5.943396 4.323620 4.742417 4.969469 4.671009 3.950898 2.467427 3.066715 4.996602 4.780605 4.442287 5.790838 5.811736 5.709067 2.500726 4.237441 3.907905 0.000000 6.507622 3.324742 3.314885 2.681256 2.984704 4.051203 2.815070 3.473056 4.064463 2.171491 4.223190 4.804538 3.181514 1.093373 2.706129 2.150858 2.705308 4.205139 2.922603 3.717491 3.032450 4.691514 4.708090 4.182206 4.878273 4.944323 4.568899 3.068897 2.581923 4.904926 4.420022 4.749146 5.288293 5.549116 4.921114 2.589071 4.205679 3.170373 1.750030 0.000000 6.542763 4.559902 6.222939 5.069784 5.042343 5.099245 4.239696 5.950942 5.857674 2.780478 5.206498 7.407197 5.826398 2.164317 5.356215 1.094312 2.144881 5.754702 4.638617 2.673644 3.383097 5.757972 4.051912 4.555480 4.798989 6.610980 6.239793 2.624468 3.029196 6.207215 5.324249 5.122866 7.700720 8.072800 7.755327 4.940835 6.697109 6.087443 2.499040 3.055219 0.000000 6.531834 4.923807 5.217415 4.602037 3.841254 3.493416 4.154096 5.738024 6.051623 2.733342 5.094171 7.035419 5.670371 2.156488 4.449417 1.094737 2.140317 4.589019 3.106720 3.367728 2.678169 4.381820 4.540577 4.049709 4.789242 6.769256 6.632345 3.142154 2.459348 6.071331 4.926571 5.323831 7.292110 7.865146 7.174040 4.995956 6.682940 5.649637 3.059764 2.507354 1.763425 0.000000 11.099798 4.837859 3.666811 3.255005 2.158052 3.320344 3.510231 4.519881 5.076243 4.036070 3.002040 4.683533 5.662478 5.082761 2.857826 5.930536 7.101690 1.076069 3.239679 8.299118 7.227597 2.239579 9.424481 8.485505 9.486829 4.949835 6.156445 4.735803 3.441987 3.156487 2.187484 3.920466 4.125004 5.719502 4.783772 5.953322 6.563165 5.642843 5.870834 4.855666 6.443636 5.463236 0.000000 7.145878 5.258904 3.054421 3.701882 2.143915 2.141413 4.208581 4.863489 5.831481 3.596055 5.139174 5.722688 4.821086 3.188916 2.770513 3.370105 3.805287 3.244288 1.078258 5.164393 3.340455 3.204625 5.962131 4.457965 5.649263 6.478456 6.561430 4.584262 3.151163 5.789231 4.806139 5.875396 6.006288 6.690571 5.471161 4.650719 5.885350 4.339389 4.144179 2.465717 4.370757 2.814779 4.218283 0.000000 4.877189 5.616769 7.351764 6.393810 6.827182 7.100105 5.806745 6.809170 6.697291 4.653391 7.041341 8.313866 6.164389 3.477434 6.756796 2.737692 2.152690 7.805580 6.398856 1.084939 3.389503 7.926904 2.142780 3.873638 3.377203 7.640863 6.696375 4.536712 5.211521 7.898233 7.393227 6.956657 8.867780 8.756579 8.625389 5.103580 6.776297 6.430215 3.088173 4.080079 2.469808 3.692220 8.485084 5.795904 0.000000 4.877153 6.186233 4.932966 5.308772 4.427931 4.076341 5.528811 6.174051 6.946252 4.495900 6.729045 7.305452 5.615233 3.365497 4.743777 2.724344 2.152974 5.531186 3.392472 3.388994 1.085108 5.328790 3.873618 2.142815 3.377688 7.816008 7.398127 5.211804 4.355648 7.511051 6.595019 7.221406 7.811300 8.098238 7.113416 5.060480 6.556545 5.179108 4.030689 2.895143 3.709566 2.485740 6.501492 2.426439 4.290257 0.000000 11.060366 6.731935 5.321590 5.322106 3.242935 2.158639 5.304360 6.781828 7.351887 5.012988 4.969374 7.204100 7.606873 5.843774 4.627145 6.002219 7.115084 2.197517 3.175942 8.437301 7.069966 1.078406 9.530442 8.330651 9.463065 7.408613 8.390279 5.589012 3.984093 5.522365 3.944374 5.566208 6.801376 8.277645 7.158157 7.648577 8.638721 7.416682 6.873152 5.708349 6.459652 5.126681 2.754984 4.193610 8.730848 6.192634 0.000000 2.872792 7.569098 8.538068 8.074850 8.453235 8.643040 7.823498 8.278654 8.399335 6.797305 9.197917 9.682362 7.255925 5.394023 8.251894 4.689876 3.416957 9.599080 7.862437 2.158562 3.871372 9.674592 1.082851 3.406974 2.153387 9.440602 8.236282 6.874783 7.317518 9.971872 9.550097 9.243458 10.418091 10.028886 9.813583 6.256828 7.694594 7.304961 4.978835 5.605242 4.750332 5.481503 10.356769 7.015851 2.474285 4.956456 10.531481 0.000000 2.872117 8.002468 6.567921 7.245233 6.664040 6.391039 7.619882 7.764619 8.600500 6.690913 8.961393 8.830880 6.795631 5.323054 6.701398 4.682443 3.417366 7.858718 5.685908 3.871549 2.157888 7.687471 3.406750 1.082834 2.153792 9.584143 8.818375 7.339304 6.734188 9.668327 8.945918 9.445434 9.534139 9.459410 8.513535 6.222613 7.502440 6.230732 5.614223 4.810871 5.499519 4.751959 8.802793 4.633324 4.956454 2.474844 8.541965 4.298805 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3133384 0.1099212 0.0989606 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= 702 RedAO= T EigKep= 1.16D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.59D-07 NBFU= 701 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= 717 717 717 717 717 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77531078341 -1513.77531078 1 1.508085700098e+03 -8.373952939017e+03 2.937171251039e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15177 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 2.41D+02 6.16D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 3.37D+01 9.56D-01. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 2.49D-01 4.01D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.21D-03 4.07D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 3.28D-06 2.09D-04. 131 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 6.52D-09 9.51D-06. 44 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 9.31D-12 3.01D-07. 4 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.17D-14 1.23D-08. 1 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 5.38D-17 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 915 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.272 -18.769 363.121 -36.496 -10.990 353.101 393.219 -21.700 369.339 -38.370 -15.525 369.473 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT185924S Wed Dec 1 15:41:11 2021 -2.63165170e+00 -1.92282786e+00 1.91382734e+00 3.88272224e+02 -1.87685150e+01 3.63121497e+02 -3.64956240e+01 -1.09898023e+01 3.53100784e+02 -9.1311 0.0010 0.0016 0.0024 3.7237 6.0794 19.6557 24.8383 32.3117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 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AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 1-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF86/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxpoconazole CONF86 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2414.9737694921 49 49 49 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 -0.0641444762 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.175111 0.000000 8.728932 4.479094 0.000000 9.014143 2.282099 2.283751 0.000000 8.985738 4.268154 2.290003 2.375631 0.000000 8.953466 6.020685 4.162521 4.491650 2.218851 0.000000 9.192045 1.430111 3.704989 1.518336 2.965162 4.677577 0.000000 9.228045 2.340189 2.822387 1.505930 3.778425 5.924548 2.480715 0.000000 9.783991 1.429092 4.249658 2.322018 4.664543 6.698344 2.309038 1.533511 0.000000 8.251797 2.381273 4.256446 2.566483 3.024064 4.078586 1.529818 3.670132 3.597057 0.000000 10.635472 2.414399 4.545368 2.524366 3.455686 4.997095 1.528488 3.435922 3.028458 2.531227 0.000000 10.415744 3.649933 3.027027 2.521922 4.385967 6.599301 3.663321 1.527508 2.522871 4.988318 4.175883 0.000000 8.022870 3.069483 3.064626 2.502524 4.405625 6.354542 3.421022 1.534344 2.513193 4.152539 4.694689 2.542074 0.000000 6.746168 2.976177 4.211070 3.040793 3.489651 4.381326 2.585528 3.858356 4.039891 1.528034 3.925357 5.299568 3.741396 0.000000 8.800660 3.564943 1.229082 1.338922 1.446542 3.597414 2.578437 2.465022 3.612256 3.136366 3.393558 3.056596 3.073212 3.387112 0.000000 6.069506 4.397373 5.314756 4.461036 4.278574 4.397035 3.932009 5.377884 5.553538 2.535662 5.060628 6.789597 5.155381 1.538003 4.557275 0.000000 4.562047 5.376830 5.805561 5.351650 5.212889 5.254963 5.100462 6.042530 6.368827 3.875139 6.383418 7.439035 5.439551 2.519395 5.322159 1.508494 0.000000 10.230604 4.881471 3.367911 3.205065 1.385897 2.261458 3.475972 4.619453 5.294492 3.628660 3.343843 5.013054 5.528998 4.488046 2.546839 5.162140 6.273532 0.000000 8.174886 5.115442 3.016812 3.452519 1.369368 1.315133 3.872400 4.799418 5.693947 3.393342 4.518335 5.546194 5.091924 3.465887 2.489908 3.776891 4.536723 2.216701 0.000000 4.028278 5.864480 6.883172 6.256303 6.468052 6.634987 5.896336 6.718564 6.852293 4.737572 7.211443 8.171428 5.961400 3.376336 6.419199 2.532733 1.398971 7.536375 5.897156 0.000000 4.027429 6.177939 5.544531 5.660258 5.169119 5.010279 5.745670 6.366252 6.990467 4.652615 7.043418 7.613131 5.649845 3.313148 5.314840 2.525690 1.400024 6.310211 4.277417 2.403057 0.000000 10.184217 5.891747 4.309969 4.362072 2.188224 1.386032 4.467153 5.826221 6.484836 4.190360 4.369071 6.318729 6.572230 4.916735 3.602371 5.192509 6.264358 1.365946 2.150778 7.596350 6.198853 0.000000 2.734471 6.991765 7.620239 7.271679 7.476838 7.602402 7.089945 7.592755 7.837370 6.023884 8.470750 8.982339 6.618540 4.581209 7.342031 3.820090 2.435495 8.629140 6.827262 1.394626 2.788527 8.667524 0.000000 2.734399 7.258707 6.423276 6.759803 6.373899 6.219115 6.963199 7.279183 7.959135 5.955906 8.325981 8.471920 6.336159 4.533743 6.388193 3.814727 2.435671 7.569810 5.473425 2.788724 1.393687 7.459371 2.427224 0.000000 1.771347 7.600251 7.398693 7.474579 7.415850 7.404048 7.538798 7.829909 8.327345 6.521890 8.947713 9.104174 6.775031 5.035434 7.309104 4.298275 2.790702 8.623237 6.627775 2.396284 2.396003 8.587277 1.390330 1.390978 0.000000 10.855494 2.086679 4.726515 2.811732 5.011096 7.066799 2.710470 2.187381 1.094696 4.157514 2.845586 2.598286 3.442522 4.882241 4.057234 6.366505 7.305920 5.381857 6.180887 7.837242 7.934159 6.640212 8.873460 8.959455 9.372686 0.000000 9.705142 2.049142 4.982255 3.258360 5.614115 7.617717 3.237525 2.192321 1.088655 4.325548 4.029066 3.064072 2.599619 4.514523 4.489296 5.988321 6.632982 6.337354 6.552938 6.912825 7.303173 7.499474 7.792292 8.143552 8.350782 1.782389 0.000000 8.649932 2.546352 5.317605 3.451138 4.030846 4.877007 2.104650 4.381040 3.937392 1.094440 2.719612 5.715352 4.891199 2.158669 4.179877 2.822810 4.218604 4.430734 4.364618 4.858002 5.224609 4.904543 6.215035 6.507745 6.908800 4.405202 4.554773 0.000000 8.571322 3.322610 4.265200 2.942691 2.508080 3.144643 2.149419 4.295886 4.418301 1.091028 2.699836 5.444677 4.871405 2.167310 3.121718 2.716492 4.124614 2.881373 2.719253 5.182913 4.720821 3.213450 6.461973 6.093050 6.826508 4.847819 5.256196 1.746651 0.000000 11.343514 2.725787 4.608741 2.694898 3.930490 5.689262 2.176204 3.253585 2.811253 3.484133 1.090498 3.631974 4.697939 4.747982 3.611942 6.005583 7.250552 3.762340 5.157307 8.054741 7.845480 4.947997 9.261553 9.077588 9.704023 2.277460 3.819873 3.724132 3.704053 0.000000 10.837351 3.363733 4.534595 2.909102 3.006203 4.253897 2.174582 4.098226 3.985838 2.758894 1.087706 4.718790 5.324109 4.194339 3.369289 5.127315 6.502410 2.532132 4.014097 7.476805 7.047177 3.449606 8.747962 8.379208 9.127526 3.818602 5.024628 3.055500 2.474746 1.771580 0.000000 10.934221 2.601749 5.560752 3.439072 4.377896 5.675479 2.136175 4.202289 3.447651 2.773739 1.092052 5.039435 5.365089 4.213677 4.389576 5.208175 6.590797 4.221342 5.293636 7.282268 7.426188 5.073251 8.596745 8.719458 9.222195 3.227894 4.289443 2.508580 3.041316 1.776882 1.766246 0.000000 11.242708 3.823322 3.412818 2.701312 4.342947 6.528680 3.646841 2.170726 2.795034 5.080481 3.742710 1.092314 3.489481 5.681725 3.236717 7.147919 7.970785 4.666153 5.633835 8.775973 8.195101 6.023300 9.690378 9.161677 9.850104 2.464993 3.528022 5.744534 5.412863 3.002742 4.205970 4.627948 0.000000 10.820741 4.061319 4.004833 3.440271 5.451652 7.664448 4.403916 2.143451 2.715411 5.752177 4.908094 1.093517 2.824935 5.989340 4.096798 7.508095 8.079592 6.086808 6.582437 8.671584 8.306071 7.398070 9.417241 9.077940 9.591823 2.722668 2.891748 6.377714 6.328326 4.279376 5.579719 5.644250 1.771905 0.000000 10.242744 4.468984 2.504905 2.905247 4.301481 6.438236 4.288325 2.179475 3.480597 5.453155 4.882552 1.089228 2.754570 5.604733 2.960427 7.013646 7.536196 5.012662 5.360518 8.348017 7.507941 6.250857 9.060101 8.283986 9.014718 3.664433 3.986411 6.308114 5.788662 4.423184 5.252092 5.835662 1.776838 1.768668 0.000000 7.259835 2.765470 3.622605 2.746681 4.525623 6.267855 3.250569 2.172922 2.685538 3.646018 4.686910 3.485689 1.091514 2.982341 3.402400 4.335697 4.556483 5.697442 5.023567 4.957743 4.933453 6.612333 5.653464 5.631624 5.944964 3.754895 2.668776 4.284363 4.482603 4.905376 5.343232 5.202154 4.320412 3.777393 3.787040 0.000000 8.464467 3.653474 3.941990 3.438910 5.449395 7.435712 4.275308 2.151798 2.806440 5.103742 5.445230 2.736688 1.092852 4.692441 4.072811 6.089397 6.275308 6.522601 6.172185 6.628799 6.504246 7.615708 7.171553 7.055167 7.358837 3.643720 2.509948 5.737143 5.888294 5.304243 6.171729 6.048266 3.765459 2.579168 2.995261 1.773410 0.000000 7.681787 3.936110 2.463384 2.789895 4.175675 6.018229 3.971396 2.182499 3.469057 4.545439 5.241112 2.842515 1.089108 3.989732 2.855961 5.263362 5.394717 5.398723 4.718411 6.045066 5.330300 6.357316 6.583589 5.926878 6.514359 4.314694 3.670654 5.427232 5.087380 5.277494 5.693185 6.025675 3.806793 3.274714 2.621593 1.774109 1.770672 0.000000 6.603304 2.699310 4.720116 3.372439 4.378359 5.458971 2.868800 3.781596 3.725583 2.162032 4.279161 5.299623 3.454774 1.093330 3.987806 2.164387 2.767524 5.394202 4.486701 3.179756 3.724885 5.943396 4.323620 4.742417 4.969469 4.671009 3.950898 2.467427 3.066715 4.996602 4.780605 4.442287 5.790838 5.811736 5.709067 2.500726 4.237441 3.907905 0.000000 6.507622 3.324742 3.314885 2.681256 2.984704 4.051203 2.815070 3.473056 4.064463 2.171491 4.223190 4.804538 3.181514 1.093373 2.706129 2.150858 2.705308 4.205139 2.922603 3.717491 3.032450 4.691514 4.708090 4.182206 4.878273 4.944323 4.568899 3.068897 2.581923 4.904926 4.420022 4.749146 5.288293 5.549116 4.921114 2.589071 4.205679 3.170373 1.750030 0.000000 6.542763 4.559902 6.222939 5.069784 5.042343 5.099245 4.239696 5.950942 5.857674 2.780478 5.206498 7.407197 5.826398 2.164317 5.356215 1.094312 2.144881 5.754702 4.638617 2.673644 3.383097 5.757972 4.051912 4.555480 4.798989 6.610980 6.239793 2.624468 3.029196 6.207215 5.324249 5.122866 7.700720 8.072800 7.755327 4.940835 6.697109 6.087443 2.499040 3.055219 0.000000 6.531834 4.923807 5.217415 4.602037 3.841254 3.493416 4.154096 5.738024 6.051623 2.733342 5.094171 7.035419 5.670371 2.156488 4.449417 1.094737 2.140317 4.589019 3.106720 3.367728 2.678169 4.381820 4.540577 4.049709 4.789242 6.769256 6.632345 3.142154 2.459348 6.071331 4.926571 5.323831 7.292110 7.865146 7.174040 4.995956 6.682940 5.649637 3.059764 2.507354 1.763425 0.000000 11.099798 4.837859 3.666811 3.255005 2.158052 3.320344 3.510231 4.519881 5.076243 4.036070 3.002040 4.683533 5.662478 5.082761 2.857826 5.930536 7.101690 1.076069 3.239679 8.299118 7.227597 2.239579 9.424481 8.485505 9.486829 4.949835 6.156445 4.735803 3.441987 3.156487 2.187484 3.920466 4.125004 5.719502 4.783772 5.953322 6.563165 5.642843 5.870834 4.855666 6.443636 5.463236 0.000000 7.145878 5.258904 3.054421 3.701882 2.143915 2.141413 4.208581 4.863489 5.831481 3.596055 5.139174 5.722688 4.821086 3.188916 2.770513 3.370105 3.805287 3.244288 1.078258 5.164393 3.340455 3.204625 5.962131 4.457965 5.649263 6.478456 6.561430 4.584262 3.151163 5.789231 4.806139 5.875396 6.006288 6.690571 5.471161 4.650719 5.885350 4.339389 4.144179 2.465717 4.370757 2.814779 4.218283 0.000000 4.877189 5.616769 7.351764 6.393810 6.827182 7.100105 5.806745 6.809170 6.697291 4.653391 7.041341 8.313866 6.164389 3.477434 6.756796 2.737692 2.152690 7.805580 6.398856 1.084939 3.389503 7.926904 2.142780 3.873638 3.377203 7.640863 6.696375 4.536712 5.211521 7.898233 7.393227 6.956657 8.867780 8.756579 8.625389 5.103580 6.776297 6.430215 3.088173 4.080079 2.469808 3.692220 8.485084 5.795904 0.000000 4.877153 6.186233 4.932966 5.308772 4.427931 4.076341 5.528811 6.174051 6.946252 4.495900 6.729045 7.305452 5.615233 3.365497 4.743777 2.724344 2.152974 5.531186 3.392472 3.388994 1.085108 5.328790 3.873618 2.142815 3.377688 7.816008 7.398127 5.211804 4.355648 7.511051 6.595019 7.221406 7.811300 8.098238 7.113416 5.060480 6.556545 5.179108 4.030689 2.895143 3.709566 2.485740 6.501492 2.426439 4.290257 0.000000 11.060366 6.731935 5.321590 5.322106 3.242935 2.158639 5.304360 6.781828 7.351887 5.012988 4.969374 7.204100 7.606873 5.843774 4.627145 6.002219 7.115084 2.197517 3.175942 8.437301 7.069966 1.078406 9.530442 8.330651 9.463065 7.408613 8.390279 5.589012 3.984093 5.522365 3.944374 5.566208 6.801376 8.277645 7.158157 7.648577 8.638721 7.416682 6.873152 5.708349 6.459652 5.126681 2.754984 4.193610 8.730848 6.192634 0.000000 2.872792 7.569098 8.538068 8.074850 8.453235 8.643040 7.823498 8.278654 8.399335 6.797305 9.197917 9.682362 7.255925 5.394023 8.251894 4.689876 3.416957 9.599080 7.862437 2.158562 3.871372 9.674592 1.082851 3.406974 2.153387 9.440602 8.236282 6.874783 7.317518 9.971872 9.550097 9.243458 10.418091 10.028886 9.813583 6.256828 7.694594 7.304961 4.978835 5.605242 4.750332 5.481503 10.356769 7.015851 2.474285 4.956456 10.531481 0.000000 2.872117 8.002468 6.567921 7.245233 6.664040 6.391039 7.619882 7.764619 8.600500 6.690913 8.961393 8.830880 6.795631 5.323054 6.701398 4.682443 3.417366 7.858718 5.685908 3.871549 2.157888 7.687471 3.406750 1.082834 2.153792 9.584143 8.818375 7.339304 6.734188 9.668327 8.945918 9.445434 9.534139 9.459410 8.513535 6.222613 7.502440 6.230732 5.614223 4.810871 5.499519 4.751959 8.802793 4.633324 4.956454 2.474844 8.541965 4.298805 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3133384 0.1099212 0.0989606 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= 702 RedAO= T EigKep= 1.16D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.59D-07 NBFU= 701 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= 717 717 717 717 717 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77531078337 -1513.77531078 1 1.508085699092e+03 -8.373952937823e+03 2.937171250852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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. PT1529.500S Wed Dec 1 15:42:20 2021 GINC-DEPAZ13 PAULAPLA 01-Dec-2021 0 Wavefunction oxpoconazole CONF86 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7753108 RMSD=3.925e-09 Dipole=3.2979695,1.5760989,0.9617128 Quadrupole=7.2226653,-7.6967145,0.4740492,0.8006457,-0.0709545,0.1576165 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.6805212608 2.1592331468 -2.5113029482 0 2.9327390949 1.5362471329 0.588098221 0 1.7305746066 -2.3090368871 -1.3691647113 0 2.5432769178 -0.612684423 -0.0740111363 0 1.2878491921 -2.3916690843 0.8761144073 0 -0.3067619921 -3.3010998855 2.1224897389 0 2.5384020252 0.2826644177 1.1522319417 0 3.2188583069 0.0847314602 -1.2251091596 0 3.8476280893 1.265850823 -0.4759351476 0 1.1621450948 0.4890211645 1.7875885075 0 3.5771793989 -0.1574971164 2.1834817052 0 4.2920829652 -0.7802507471 -1.8833458088 0 2.1836277738 0.5953323233 -2.2359483279 0 0.04193315 0.8674995215 0.8197206535 0 1.8789502627 -1.7565375066 -0.2813358178 0 -1.320442221 0.9362877261 1.5301105179 0 -2.4360067946 1.2426746797 0.562021522 0 1.9311150788 -3.0551476256 1.9089337433 0 -0.0565551521 -2.5896508023 1.0450805805 0 -2.8350853332 2.5599627291 0.3118035528 0 -3.0557720734 0.2133595921 -0.1566361899 0 0.9330137884 -3.6022261512 2.6641206383 0 -3.8260830383 2.8521420553 -0.6249662961 0 -4.0483681318 0.4817440451 -1.0974271443 0 -4.4194185066 1.8038393506 -1.319251629 0 4.8376956293 1.01255117 -0.0835522307 0 3.9208821807 2.1576002199 -1.0960860953 0 1.2980870324 1.2867166131 2.5244750333 0 0.8940421654 -0.4039994901 2.3541375593 0 4.5421435757 -0.3532908829 1.7147661405 0 3.2554623646 -1.0519887886 2.7121466339 0 3.6926732606 0.6475466072 2.9122776345 0 4.9546843433 -1.2153684505 -1.1318267352 0 4.8911184043 -0.1489482596 -2.5454587045 0 3.8549490004 -1.5807614831 -2.4787573938 0 1.486721566 1.2846193289 -1.7557323046 0 2.7045565481 1.1281871532 -3.0353380357 0 1.6199733531 -0.2250570268 -2.6780027529 0 0.2599671758 1.8321182547 0.3535210669 0 -0.0284940105 0.1415416879 0.0051722784 0 -1.2850502078 1.6997860268 2.313268147 0 -1.512596767 -0.0240160875 2.0193359189 0 3.0041540609 -3.097156285 1.9778292625 0 -0.7825709968 -2.1787743276 0.3619096054 0 -2.3680693631 3.3741150164 0.8559956737 0 -2.7607653457 -0.8156948282 0.0207805648 0 1.0336302492 -4.1998907313 3.556102629 0 -4.129112617 3.8754572817 -0.8081769846 0 -4.5237042725 -0.322667099 -1.6446996092 Gaussian 16 1-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF86/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum oxpoconazole CONF86 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2414.9737694921 49 49 49 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 -0.0641444762 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.175111 0.000000 8.728932 4.479094 0.000000 9.014143 2.282099 2.283751 0.000000 8.985738 4.268154 2.290003 2.375631 0.000000 8.953466 6.020685 4.162521 4.491650 2.218851 0.000000 9.192045 1.430111 3.704989 1.518336 2.965162 4.677577 0.000000 9.228045 2.340189 2.822387 1.505930 3.778425 5.924548 2.480715 0.000000 9.783991 1.429092 4.249658 2.322018 4.664543 6.698344 2.309038 1.533511 0.000000 8.251797 2.381273 4.256446 2.566483 3.024064 4.078586 1.529818 3.670132 3.597057 0.000000 10.635472 2.414399 4.545368 2.524366 3.455686 4.997095 1.528488 3.435922 3.028458 2.531227 0.000000 10.415744 3.649933 3.027027 2.521922 4.385967 6.599301 3.663321 1.527508 2.522871 4.988318 4.175883 0.000000 8.022870 3.069483 3.064626 2.502524 4.405625 6.354542 3.421022 1.534344 2.513193 4.152539 4.694689 2.542074 0.000000 6.746168 2.976177 4.211070 3.040793 3.489651 4.381326 2.585528 3.858356 4.039891 1.528034 3.925357 5.299568 3.741396 0.000000 8.800660 3.564943 1.229082 1.338922 1.446542 3.597414 2.578437 2.465022 3.612256 3.136366 3.393558 3.056596 3.073212 3.387112 0.000000 6.069506 4.397373 5.314756 4.461036 4.278574 4.397035 3.932009 5.377884 5.553538 2.535662 5.060628 6.789597 5.155381 1.538003 4.557275 0.000000 4.562047 5.376830 5.805561 5.351650 5.212889 5.254963 5.100462 6.042530 6.368827 3.875139 6.383418 7.439035 5.439551 2.519395 5.322159 1.508494 0.000000 10.230604 4.881471 3.367911 3.205065 1.385897 2.261458 3.475972 4.619453 5.294492 3.628660 3.343843 5.013054 5.528998 4.488046 2.546839 5.162140 6.273532 0.000000 8.174886 5.115442 3.016812 3.452519 1.369368 1.315133 3.872400 4.799418 5.693947 3.393342 4.518335 5.546194 5.091924 3.465887 2.489908 3.776891 4.536723 2.216701 0.000000 4.028278 5.864480 6.883172 6.256303 6.468052 6.634987 5.896336 6.718564 6.852293 4.737572 7.211443 8.171428 5.961400 3.376336 6.419199 2.532733 1.398971 7.536375 5.897156 0.000000 4.027429 6.177939 5.544531 5.660258 5.169119 5.010279 5.745670 6.366252 6.990467 4.652615 7.043418 7.613131 5.649845 3.313148 5.314840 2.525690 1.400024 6.310211 4.277417 2.403057 0.000000 10.184217 5.891747 4.309969 4.362072 2.188224 1.386032 4.467153 5.826221 6.484836 4.190360 4.369071 6.318729 6.572230 4.916735 3.602371 5.192509 6.264358 1.365946 2.150778 7.596350 6.198853 0.000000 2.734471 6.991765 7.620239 7.271679 7.476838 7.602402 7.089945 7.592755 7.837370 6.023884 8.470750 8.982339 6.618540 4.581209 7.342031 3.820090 2.435495 8.629140 6.827262 1.394626 2.788527 8.667524 0.000000 2.734399 7.258707 6.423276 6.759803 6.373899 6.219115 6.963199 7.279183 7.959135 5.955906 8.325981 8.471920 6.336159 4.533743 6.388193 3.814727 2.435671 7.569810 5.473425 2.788724 1.393687 7.459371 2.427224 0.000000 1.771347 7.600251 7.398693 7.474579 7.415850 7.404048 7.538798 7.829909 8.327345 6.521890 8.947713 9.104174 6.775031 5.035434 7.309104 4.298275 2.790702 8.623237 6.627775 2.396284 2.396003 8.587277 1.390330 1.390978 0.000000 10.855494 2.086679 4.726515 2.811732 5.011096 7.066799 2.710470 2.187381 1.094696 4.157514 2.845586 2.598286 3.442522 4.882241 4.057234 6.366505 7.305920 5.381857 6.180887 7.837242 7.934159 6.640212 8.873460 8.959455 9.372686 0.000000 9.705142 2.049142 4.982255 3.258360 5.614115 7.617717 3.237525 2.192321 1.088655 4.325548 4.029066 3.064072 2.599619 4.514523 4.489296 5.988321 6.632982 6.337354 6.552938 6.912825 7.303173 7.499474 7.792292 8.143552 8.350782 1.782389 0.000000 8.649932 2.546352 5.317605 3.451138 4.030846 4.877007 2.104650 4.381040 3.937392 1.094440 2.719612 5.715352 4.891199 2.158669 4.179877 2.822810 4.218604 4.430734 4.364618 4.858002 5.224609 4.904543 6.215035 6.507745 6.908800 4.405202 4.554773 0.000000 8.571322 3.322610 4.265200 2.942691 2.508080 3.144643 2.149419 4.295886 4.418301 1.091028 2.699836 5.444677 4.871405 2.167310 3.121718 2.716492 4.124614 2.881373 2.719253 5.182913 4.720821 3.213450 6.461973 6.093050 6.826508 4.847819 5.256196 1.746651 0.000000 11.343514 2.725787 4.608741 2.694898 3.930490 5.689262 2.176204 3.253585 2.811253 3.484133 1.090498 3.631974 4.697939 4.747982 3.611942 6.005583 7.250552 3.762340 5.157307 8.054741 7.845480 4.947997 9.261553 9.077588 9.704023 2.277460 3.819873 3.724132 3.704053 0.000000 10.837351 3.363733 4.534595 2.909102 3.006203 4.253897 2.174582 4.098226 3.985838 2.758894 1.087706 4.718790 5.324109 4.194339 3.369289 5.127315 6.502410 2.532132 4.014097 7.476805 7.047177 3.449606 8.747962 8.379208 9.127526 3.818602 5.024628 3.055500 2.474746 1.771580 0.000000 10.934221 2.601749 5.560752 3.439072 4.377896 5.675479 2.136175 4.202289 3.447651 2.773739 1.092052 5.039435 5.365089 4.213677 4.389576 5.208175 6.590797 4.221342 5.293636 7.282268 7.426188 5.073251 8.596745 8.719458 9.222195 3.227894 4.289443 2.508580 3.041316 1.776882 1.766246 0.000000 11.242708 3.823322 3.412818 2.701312 4.342947 6.528680 3.646841 2.170726 2.795034 5.080481 3.742710 1.092314 3.489481 5.681725 3.236717 7.147919 7.970785 4.666153 5.633835 8.775973 8.195101 6.023300 9.690378 9.161677 9.850104 2.464993 3.528022 5.744534 5.412863 3.002742 4.205970 4.627948 0.000000 10.820741 4.061319 4.004833 3.440271 5.451652 7.664448 4.403916 2.143451 2.715411 5.752177 4.908094 1.093517 2.824935 5.989340 4.096798 7.508095 8.079592 6.086808 6.582437 8.671584 8.306071 7.398070 9.417241 9.077940 9.591823 2.722668 2.891748 6.377714 6.328326 4.279376 5.579719 5.644250 1.771905 0.000000 10.242744 4.468984 2.504905 2.905247 4.301481 6.438236 4.288325 2.179475 3.480597 5.453155 4.882552 1.089228 2.754570 5.604733 2.960427 7.013646 7.536196 5.012662 5.360518 8.348017 7.507941 6.250857 9.060101 8.283986 9.014718 3.664433 3.986411 6.308114 5.788662 4.423184 5.252092 5.835662 1.776838 1.768668 0.000000 7.259835 2.765470 3.622605 2.746681 4.525623 6.267855 3.250569 2.172922 2.685538 3.646018 4.686910 3.485689 1.091514 2.982341 3.402400 4.335697 4.556483 5.697442 5.023567 4.957743 4.933453 6.612333 5.653464 5.631624 5.944964 3.754895 2.668776 4.284363 4.482603 4.905376 5.343232 5.202154 4.320412 3.777393 3.787040 0.000000 8.464467 3.653474 3.941990 3.438910 5.449395 7.435712 4.275308 2.151798 2.806440 5.103742 5.445230 2.736688 1.092852 4.692441 4.072811 6.089397 6.275308 6.522601 6.172185 6.628799 6.504246 7.615708 7.171553 7.055167 7.358837 3.643720 2.509948 5.737143 5.888294 5.304243 6.171729 6.048266 3.765459 2.579168 2.995261 1.773410 0.000000 7.681787 3.936110 2.463384 2.789895 4.175675 6.018229 3.971396 2.182499 3.469057 4.545439 5.241112 2.842515 1.089108 3.989732 2.855961 5.263362 5.394717 5.398723 4.718411 6.045066 5.330300 6.357316 6.583589 5.926878 6.514359 4.314694 3.670654 5.427232 5.087380 5.277494 5.693185 6.025675 3.806793 3.274714 2.621593 1.774109 1.770672 0.000000 6.603304 2.699310 4.720116 3.372439 4.378359 5.458971 2.868800 3.781596 3.725583 2.162032 4.279161 5.299623 3.454774 1.093330 3.987806 2.164387 2.767524 5.394202 4.486701 3.179756 3.724885 5.943396 4.323620 4.742417 4.969469 4.671009 3.950898 2.467427 3.066715 4.996602 4.780605 4.442287 5.790838 5.811736 5.709067 2.500726 4.237441 3.907905 0.000000 6.507622 3.324742 3.314885 2.681256 2.984704 4.051203 2.815070 3.473056 4.064463 2.171491 4.223190 4.804538 3.181514 1.093373 2.706129 2.150858 2.705308 4.205139 2.922603 3.717491 3.032450 4.691514 4.708090 4.182206 4.878273 4.944323 4.568899 3.068897 2.581923 4.904926 4.420022 4.749146 5.288293 5.549116 4.921114 2.589071 4.205679 3.170373 1.750030 0.000000 6.542763 4.559902 6.222939 5.069784 5.042343 5.099245 4.239696 5.950942 5.857674 2.780478 5.206498 7.407197 5.826398 2.164317 5.356215 1.094312 2.144881 5.754702 4.638617 2.673644 3.383097 5.757972 4.051912 4.555480 4.798989 6.610980 6.239793 2.624468 3.029196 6.207215 5.324249 5.122866 7.700720 8.072800 7.755327 4.940835 6.697109 6.087443 2.499040 3.055219 0.000000 6.531834 4.923807 5.217415 4.602037 3.841254 3.493416 4.154096 5.738024 6.051623 2.733342 5.094171 7.035419 5.670371 2.156488 4.449417 1.094737 2.140317 4.589019 3.106720 3.367728 2.678169 4.381820 4.540577 4.049709 4.789242 6.769256 6.632345 3.142154 2.459348 6.071331 4.926571 5.323831 7.292110 7.865146 7.174040 4.995956 6.682940 5.649637 3.059764 2.507354 1.763425 0.000000 11.099798 4.837859 3.666811 3.255005 2.158052 3.320344 3.510231 4.519881 5.076243 4.036070 3.002040 4.683533 5.662478 5.082761 2.857826 5.930536 7.101690 1.076069 3.239679 8.299118 7.227597 2.239579 9.424481 8.485505 9.486829 4.949835 6.156445 4.735803 3.441987 3.156487 2.187484 3.920466 4.125004 5.719502 4.783772 5.953322 6.563165 5.642843 5.870834 4.855666 6.443636 5.463236 0.000000 7.145878 5.258904 3.054421 3.701882 2.143915 2.141413 4.208581 4.863489 5.831481 3.596055 5.139174 5.722688 4.821086 3.188916 2.770513 3.370105 3.805287 3.244288 1.078258 5.164393 3.340455 3.204625 5.962131 4.457965 5.649263 6.478456 6.561430 4.584262 3.151163 5.789231 4.806139 5.875396 6.006288 6.690571 5.471161 4.650719 5.885350 4.339389 4.144179 2.465717 4.370757 2.814779 4.218283 0.000000 4.877189 5.616769 7.351764 6.393810 6.827182 7.100105 5.806745 6.809170 6.697291 4.653391 7.041341 8.313866 6.164389 3.477434 6.756796 2.737692 2.152690 7.805580 6.398856 1.084939 3.389503 7.926904 2.142780 3.873638 3.377203 7.640863 6.696375 4.536712 5.211521 7.898233 7.393227 6.956657 8.867780 8.756579 8.625389 5.103580 6.776297 6.430215 3.088173 4.080079 2.469808 3.692220 8.485084 5.795904 0.000000 4.877153 6.186233 4.932966 5.308772 4.427931 4.076341 5.528811 6.174051 6.946252 4.495900 6.729045 7.305452 5.615233 3.365497 4.743777 2.724344 2.152974 5.531186 3.392472 3.388994 1.085108 5.328790 3.873618 2.142815 3.377688 7.816008 7.398127 5.211804 4.355648 7.511051 6.595019 7.221406 7.811300 8.098238 7.113416 5.060480 6.556545 5.179108 4.030689 2.895143 3.709566 2.485740 6.501492 2.426439 4.290257 0.000000 11.060366 6.731935 5.321590 5.322106 3.242935 2.158639 5.304360 6.781828 7.351887 5.012988 4.969374 7.204100 7.606873 5.843774 4.627145 6.002219 7.115084 2.197517 3.175942 8.437301 7.069966 1.078406 9.530442 8.330651 9.463065 7.408613 8.390279 5.589012 3.984093 5.522365 3.944374 5.566208 6.801376 8.277645 7.158157 7.648577 8.638721 7.416682 6.873152 5.708349 6.459652 5.126681 2.754984 4.193610 8.730848 6.192634 0.000000 2.872792 7.569098 8.538068 8.074850 8.453235 8.643040 7.823498 8.278654 8.399335 6.797305 9.197917 9.682362 7.255925 5.394023 8.251894 4.689876 3.416957 9.599080 7.862437 2.158562 3.871372 9.674592 1.082851 3.406974 2.153387 9.440602 8.236282 6.874783 7.317518 9.971872 9.550097 9.243458 10.418091 10.028886 9.813583 6.256828 7.694594 7.304961 4.978835 5.605242 4.750332 5.481503 10.356769 7.015851 2.474285 4.956456 10.531481 0.000000 2.872117 8.002468 6.567921 7.245233 6.664040 6.391039 7.619882 7.764619 8.600500 6.690913 8.961393 8.830880 6.795631 5.323054 6.701398 4.682443 3.417366 7.858718 5.685908 3.871549 2.157888 7.687471 3.406750 1.082834 2.153792 9.584143 8.818375 7.339304 6.734188 9.668327 8.945918 9.445434 9.534139 9.459410 8.513535 6.222613 7.502440 6.230732 5.614223 4.810871 5.499519 4.751959 8.802793 4.633324 4.956454 2.474844 8.541965 4.298805 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3133384 0.1099212 0.0989606 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= 702 RedAO= T EigKep= 1.16D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.59D-07 NBFU= 701 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= 717 717 717 717 717 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77531078337 -1513.77531078 1 1.508085699092e+03 -8.373952937823e+03 2.937171250852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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 5.0990 243.15 0.0081 0.000 94 98 -0.33909 94 99 0.10872 95 97 -0.30779 96 97 0.51462 -1513.58792622 2 Singlet-A 5.2897 234.39 0.0230 0.000 91 99 0.10164 95 98 0.19261 95 99 0.51040 95 101 -0.10169 96 98 0.13803 96 99 0.36470 3 Singlet-A 5.5807 222.17 0.0116 0.000 95 97 0.57084 96 97 0.37523 96 98 0.16884 4 Singlet-A 5.6044 221.23 0.1793 0.000 94 97 0.23492 95 97 -0.18248 95 98 -0.16459 96 98 0.60649 5 Singlet-A 5.6555 219.23 0.0005 0.000 95 98 -0.43614 95 99 -0.16850 96 99 0.51749 6 Singlet-A 5.6664 218.80 0.0188 0.000 94 97 -0.12462 95 98 0.46324 95 99 -0.39505 96 98 0.15239 96 99 0.28031 7 Singlet-A 5.8117 213.33 0.0009 0.000 95 100 -0.23843 95 101 0.20901 95 102 0.14777 96 100 0.39722 96 101 -0.33875 96 102 -0.23488 96 103 -0.11977 8 Singlet-A 5.8335 212.54 0.0112 0.000 89 99 0.22575 91 98 0.16745 91 99 0.48520 91 101 -0.10917 92 99 0.21886 93 99 0.21402 95 99 -0.16434 9 Singlet-A 6.0571 204.69 0.0018 0.000 95 100 -0.13956 95 101 -0.10435 95 102 -0.22993 95 103 0.15694 96 100 0.40283 96 101 0.25072 96 102 0.34448 96 103 -0.18505 10 Singlet-A 6.0948 203.43 0.0648 0.000 95 100 0.45477 95 101 0.24071 95 103 0.16174 95 104 -0.11793 95 105 0.12107 96 100 0.21712 96 101 0.13160 96 102 -0.14581 96 103 0.17988 PT67081.600S Wed Dec 1 16:29:04 2021 GINC-DEPAZ13 PAULAPLA 01-Dec-2021 0 Electronic spectrum oxpoconazole CONF86 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7753108 RMSD=4.068e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.6805212608 2.1592331468 -2.5113029482 0 2.9327390949 1.5362471329 0.588098221 0 1.7305746066 -2.3090368871 -1.3691647113 0 2.5432769178 -0.612684423 -0.0740111363 0 1.2878491921 -2.3916690843 0.8761144073 0 -0.3067619921 -3.3010998855 2.1224897389 0 2.5384020252 0.2826644177 1.1522319417 0 3.2188583069 0.0847314602 -1.2251091596 0 3.8476280893 1.265850823 -0.4759351476 0 1.1621450948 0.4890211645 1.7875885075 0 3.5771793989 -0.1574971164 2.1834817052 0 4.2920829652 -0.7802507471 -1.8833458088 0 2.1836277738 0.5953323233 -2.2359483279 0 0.04193315 0.8674995215 0.8197206535 0 1.8789502627 -1.7565375066 -0.2813358178 0 -1.320442221 0.9362877261 1.5301105179 0 -2.4360067946 1.2426746797 0.562021522 0 1.9311150788 -3.0551476256 1.9089337433 0 -0.0565551521 -2.5896508023 1.0450805805 0 -2.8350853332 2.5599627291 0.3118035528 0 -3.0557720734 0.2133595921 -0.1566361899 0 0.9330137884 -3.6022261512 2.6641206383 0 -3.8260830383 2.8521420553 -0.6249662961 0 -4.0483681318 0.4817440451 -1.0974271443 0 -4.4194185066 1.8038393506 -1.319251629 0 4.8376956293 1.01255117 -0.0835522307 0 3.9208821807 2.1576002199 -1.0960860953 0 1.2980870324 1.2867166131 2.5244750333 0 0.8940421654 -0.4039994901 2.3541375593 0 4.5421435757 -0.3532908829 1.7147661405 0 3.2554623646 -1.0519887886 2.7121466339 0 3.6926732606 0.6475466072 2.9122776345 0 4.9546843433 -1.2153684505 -1.1318267352 0 4.8911184043 -0.1489482596 -2.5454587045 0 3.8549490004 -1.5807614831 -2.4787573938 0 1.486721566 1.2846193289 -1.7557323046 0 2.7045565481 1.1281871532 -3.0353380357 0 1.6199733531 -0.2250570268 -2.6780027529 0 0.2599671758 1.8321182547 0.3535210669 0 -0.0284940105 0.1415416879 0.0051722784 0 -1.2850502078 1.6997860268 2.313268147 0 -1.512596767 -0.0240160875 2.0193359189 0 3.0041540609 -3.097156285 1.9778292625 0 -0.7825709968 -2.1787743276 0.3619096054 0 -2.3680693631 3.3741150164 0.8559956737 0 -2.7607653457 -0.8156948282 0.0207805648 0 1.0336302492 -4.1998907313 3.556102629 0 -4.129112617 3.8754572817 -0.8081769846 0 -4.5237042725 -0.322667099 -1.6446996092 Gaussian 16 1-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF86/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxpoconazole CONF86 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1349 A 1199 A 1199 1731 1349 96 96 2414.9737694921 49 49 49 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 -0.0641444762 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.175111 0.000000 8.728932 4.479094 0.000000 9.014143 2.282099 2.283751 0.000000 8.985738 4.268154 2.290003 2.375631 0.000000 8.953466 6.020685 4.162521 4.491650 2.218851 0.000000 9.192045 1.430111 3.704989 1.518336 2.965162 4.677577 0.000000 9.228045 2.340189 2.822387 1.505930 3.778425 5.924548 2.480715 0.000000 9.783991 1.429092 4.249658 2.322018 4.664543 6.698344 2.309038 1.533511 0.000000 8.251797 2.381273 4.256446 2.566483 3.024064 4.078586 1.529818 3.670132 3.597057 0.000000 10.635472 2.414399 4.545368 2.524366 3.455686 4.997095 1.528488 3.435922 3.028458 2.531227 0.000000 10.415744 3.649933 3.027027 2.521922 4.385967 6.599301 3.663321 1.527508 2.522871 4.988318 4.175883 0.000000 8.022870 3.069483 3.064626 2.502524 4.405625 6.354542 3.421022 1.534344 2.513193 4.152539 4.694689 2.542074 0.000000 6.746168 2.976177 4.211070 3.040793 3.489651 4.381326 2.585528 3.858356 4.039891 1.528034 3.925357 5.299568 3.741396 0.000000 8.800660 3.564943 1.229082 1.338922 1.446542 3.597414 2.578437 2.465022 3.612256 3.136366 3.393558 3.056596 3.073212 3.387112 0.000000 6.069506 4.397373 5.314756 4.461036 4.278574 4.397035 3.932009 5.377884 5.553538 2.535662 5.060628 6.789597 5.155381 1.538003 4.557275 0.000000 4.562047 5.376830 5.805561 5.351650 5.212889 5.254963 5.100462 6.042530 6.368827 3.875139 6.383418 7.439035 5.439551 2.519395 5.322159 1.508494 0.000000 10.230604 4.881471 3.367911 3.205065 1.385897 2.261458 3.475972 4.619453 5.294492 3.628660 3.343843 5.013054 5.528998 4.488046 2.546839 5.162140 6.273532 0.000000 8.174886 5.115442 3.016812 3.452519 1.369368 1.315133 3.872400 4.799418 5.693947 3.393342 4.518335 5.546194 5.091924 3.465887 2.489908 3.776891 4.536723 2.216701 0.000000 4.028278 5.864480 6.883172 6.256303 6.468052 6.634987 5.896336 6.718564 6.852293 4.737572 7.211443 8.171428 5.961400 3.376336 6.419199 2.532733 1.398971 7.536375 5.897156 0.000000 4.027429 6.177939 5.544531 5.660258 5.169119 5.010279 5.745670 6.366252 6.990467 4.652615 7.043418 7.613131 5.649845 3.313148 5.314840 2.525690 1.400024 6.310211 4.277417 2.403057 0.000000 10.184217 5.891747 4.309969 4.362072 2.188224 1.386032 4.467153 5.826221 6.484836 4.190360 4.369071 6.318729 6.572230 4.916735 3.602371 5.192509 6.264358 1.365946 2.150778 7.596350 6.198853 0.000000 2.734471 6.991765 7.620239 7.271679 7.476838 7.602402 7.089945 7.592755 7.837370 6.023884 8.470750 8.982339 6.618540 4.581209 7.342031 3.820090 2.435495 8.629140 6.827262 1.394626 2.788527 8.667524 0.000000 2.734399 7.258707 6.423276 6.759803 6.373899 6.219115 6.963199 7.279183 7.959135 5.955906 8.325981 8.471920 6.336159 4.533743 6.388193 3.814727 2.435671 7.569810 5.473425 2.788724 1.393687 7.459371 2.427224 0.000000 1.771347 7.600251 7.398693 7.474579 7.415850 7.404048 7.538798 7.829909 8.327345 6.521890 8.947713 9.104174 6.775031 5.035434 7.309104 4.298275 2.790702 8.623237 6.627775 2.396284 2.396003 8.587277 1.390330 1.390978 0.000000 10.855494 2.086679 4.726515 2.811732 5.011096 7.066799 2.710470 2.187381 1.094696 4.157514 2.845586 2.598286 3.442522 4.882241 4.057234 6.366505 7.305920 5.381857 6.180887 7.837242 7.934159 6.640212 8.873460 8.959455 9.372686 0.000000 9.705142 2.049142 4.982255 3.258360 5.614115 7.617717 3.237525 2.192321 1.088655 4.325548 4.029066 3.064072 2.599619 4.514523 4.489296 5.988321 6.632982 6.337354 6.552938 6.912825 7.303173 7.499474 7.792292 8.143552 8.350782 1.782389 0.000000 8.649932 2.546352 5.317605 3.451138 4.030846 4.877007 2.104650 4.381040 3.937392 1.094440 2.719612 5.715352 4.891199 2.158669 4.179877 2.822810 4.218604 4.430734 4.364618 4.858002 5.224609 4.904543 6.215035 6.507745 6.908800 4.405202 4.554773 0.000000 8.571322 3.322610 4.265200 2.942691 2.508080 3.144643 2.149419 4.295886 4.418301 1.091028 2.699836 5.444677 4.871405 2.167310 3.121718 2.716492 4.124614 2.881373 2.719253 5.182913 4.720821 3.213450 6.461973 6.093050 6.826508 4.847819 5.256196 1.746651 0.000000 11.343514 2.725787 4.608741 2.694898 3.930490 5.689262 2.176204 3.253585 2.811253 3.484133 1.090498 3.631974 4.697939 4.747982 3.611942 6.005583 7.250552 3.762340 5.157307 8.054741 7.845480 4.947997 9.261553 9.077588 9.704023 2.277460 3.819873 3.724132 3.704053 0.000000 10.837351 3.363733 4.534595 2.909102 3.006203 4.253897 2.174582 4.098226 3.985838 2.758894 1.087706 4.718790 5.324109 4.194339 3.369289 5.127315 6.502410 2.532132 4.014097 7.476805 7.047177 3.449606 8.747962 8.379208 9.127526 3.818602 5.024628 3.055500 2.474746 1.771580 0.000000 10.934221 2.601749 5.560752 3.439072 4.377896 5.675479 2.136175 4.202289 3.447651 2.773739 1.092052 5.039435 5.365089 4.213677 4.389576 5.208175 6.590797 4.221342 5.293636 7.282268 7.426188 5.073251 8.596745 8.719458 9.222195 3.227894 4.289443 2.508580 3.041316 1.776882 1.766246 0.000000 11.242708 3.823322 3.412818 2.701312 4.342947 6.528680 3.646841 2.170726 2.795034 5.080481 3.742710 1.092314 3.489481 5.681725 3.236717 7.147919 7.970785 4.666153 5.633835 8.775973 8.195101 6.023300 9.690378 9.161677 9.850104 2.464993 3.528022 5.744534 5.412863 3.002742 4.205970 4.627948 0.000000 10.820741 4.061319 4.004833 3.440271 5.451652 7.664448 4.403916 2.143451 2.715411 5.752177 4.908094 1.093517 2.824935 5.989340 4.096798 7.508095 8.079592 6.086808 6.582437 8.671584 8.306071 7.398070 9.417241 9.077940 9.591823 2.722668 2.891748 6.377714 6.328326 4.279376 5.579719 5.644250 1.771905 0.000000 10.242744 4.468984 2.504905 2.905247 4.301481 6.438236 4.288325 2.179475 3.480597 5.453155 4.882552 1.089228 2.754570 5.604733 2.960427 7.013646 7.536196 5.012662 5.360518 8.348017 7.507941 6.250857 9.060101 8.283986 9.014718 3.664433 3.986411 6.308114 5.788662 4.423184 5.252092 5.835662 1.776838 1.768668 0.000000 7.259835 2.765470 3.622605 2.746681 4.525623 6.267855 3.250569 2.172922 2.685538 3.646018 4.686910 3.485689 1.091514 2.982341 3.402400 4.335697 4.556483 5.697442 5.023567 4.957743 4.933453 6.612333 5.653464 5.631624 5.944964 3.754895 2.668776 4.284363 4.482603 4.905376 5.343232 5.202154 4.320412 3.777393 3.787040 0.000000 8.464467 3.653474 3.941990 3.438910 5.449395 7.435712 4.275308 2.151798 2.806440 5.103742 5.445230 2.736688 1.092852 4.692441 4.072811 6.089397 6.275308 6.522601 6.172185 6.628799 6.504246 7.615708 7.171553 7.055167 7.358837 3.643720 2.509948 5.737143 5.888294 5.304243 6.171729 6.048266 3.765459 2.579168 2.995261 1.773410 0.000000 7.681787 3.936110 2.463384 2.789895 4.175675 6.018229 3.971396 2.182499 3.469057 4.545439 5.241112 2.842515 1.089108 3.989732 2.855961 5.263362 5.394717 5.398723 4.718411 6.045066 5.330300 6.357316 6.583589 5.926878 6.514359 4.314694 3.670654 5.427232 5.087380 5.277494 5.693185 6.025675 3.806793 3.274714 2.621593 1.774109 1.770672 0.000000 6.603304 2.699310 4.720116 3.372439 4.378359 5.458971 2.868800 3.781596 3.725583 2.162032 4.279161 5.299623 3.454774 1.093330 3.987806 2.164387 2.767524 5.394202 4.486701 3.179756 3.724885 5.943396 4.323620 4.742417 4.969469 4.671009 3.950898 2.467427 3.066715 4.996602 4.780605 4.442287 5.790838 5.811736 5.709067 2.500726 4.237441 3.907905 0.000000 6.507622 3.324742 3.314885 2.681256 2.984704 4.051203 2.815070 3.473056 4.064463 2.171491 4.223190 4.804538 3.181514 1.093373 2.706129 2.150858 2.705308 4.205139 2.922603 3.717491 3.032450 4.691514 4.708090 4.182206 4.878273 4.944323 4.568899 3.068897 2.581923 4.904926 4.420022 4.749146 5.288293 5.549116 4.921114 2.589071 4.205679 3.170373 1.750030 0.000000 6.542763 4.559902 6.222939 5.069784 5.042343 5.099245 4.239696 5.950942 5.857674 2.780478 5.206498 7.407197 5.826398 2.164317 5.356215 1.094312 2.144881 5.754702 4.638617 2.673644 3.383097 5.757972 4.051912 4.555480 4.798989 6.610980 6.239793 2.624468 3.029196 6.207215 5.324249 5.122866 7.700720 8.072800 7.755327 4.940835 6.697109 6.087443 2.499040 3.055219 0.000000 6.531834 4.923807 5.217415 4.602037 3.841254 3.493416 4.154096 5.738024 6.051623 2.733342 5.094171 7.035419 5.670371 2.156488 4.449417 1.094737 2.140317 4.589019 3.106720 3.367728 2.678169 4.381820 4.540577 4.049709 4.789242 6.769256 6.632345 3.142154 2.459348 6.071331 4.926571 5.323831 7.292110 7.865146 7.174040 4.995956 6.682940 5.649637 3.059764 2.507354 1.763425 0.000000 11.099798 4.837859 3.666811 3.255005 2.158052 3.320344 3.510231 4.519881 5.076243 4.036070 3.002040 4.683533 5.662478 5.082761 2.857826 5.930536 7.101690 1.076069 3.239679 8.299118 7.227597 2.239579 9.424481 8.485505 9.486829 4.949835 6.156445 4.735803 3.441987 3.156487 2.187484 3.920466 4.125004 5.719502 4.783772 5.953322 6.563165 5.642843 5.870834 4.855666 6.443636 5.463236 0.000000 7.145878 5.258904 3.054421 3.701882 2.143915 2.141413 4.208581 4.863489 5.831481 3.596055 5.139174 5.722688 4.821086 3.188916 2.770513 3.370105 3.805287 3.244288 1.078258 5.164393 3.340455 3.204625 5.962131 4.457965 5.649263 6.478456 6.561430 4.584262 3.151163 5.789231 4.806139 5.875396 6.006288 6.690571 5.471161 4.650719 5.885350 4.339389 4.144179 2.465717 4.370757 2.814779 4.218283 0.000000 4.877189 5.616769 7.351764 6.393810 6.827182 7.100105 5.806745 6.809170 6.697291 4.653391 7.041341 8.313866 6.164389 3.477434 6.756796 2.737692 2.152690 7.805580 6.398856 1.084939 3.389503 7.926904 2.142780 3.873638 3.377203 7.640863 6.696375 4.536712 5.211521 7.898233 7.393227 6.956657 8.867780 8.756579 8.625389 5.103580 6.776297 6.430215 3.088173 4.080079 2.469808 3.692220 8.485084 5.795904 0.000000 4.877153 6.186233 4.932966 5.308772 4.427931 4.076341 5.528811 6.174051 6.946252 4.495900 6.729045 7.305452 5.615233 3.365497 4.743777 2.724344 2.152974 5.531186 3.392472 3.388994 1.085108 5.328790 3.873618 2.142815 3.377688 7.816008 7.398127 5.211804 4.355648 7.511051 6.595019 7.221406 7.811300 8.098238 7.113416 5.060480 6.556545 5.179108 4.030689 2.895143 3.709566 2.485740 6.501492 2.426439 4.290257 0.000000 11.060366 6.731935 5.321590 5.322106 3.242935 2.158639 5.304360 6.781828 7.351887 5.012988 4.969374 7.204100 7.606873 5.843774 4.627145 6.002219 7.115084 2.197517 3.175942 8.437301 7.069966 1.078406 9.530442 8.330651 9.463065 7.408613 8.390279 5.589012 3.984093 5.522365 3.944374 5.566208 6.801376 8.277645 7.158157 7.648577 8.638721 7.416682 6.873152 5.708349 6.459652 5.126681 2.754984 4.193610 8.730848 6.192634 0.000000 2.872792 7.569098 8.538068 8.074850 8.453235 8.643040 7.823498 8.278654 8.399335 6.797305 9.197917 9.682362 7.255925 5.394023 8.251894 4.689876 3.416957 9.599080 7.862437 2.158562 3.871372 9.674592 1.082851 3.406974 2.153387 9.440602 8.236282 6.874783 7.317518 9.971872 9.550097 9.243458 10.418091 10.028886 9.813583 6.256828 7.694594 7.304961 4.978835 5.605242 4.750332 5.481503 10.356769 7.015851 2.474285 4.956456 10.531481 0.000000 2.872117 8.002468 6.567921 7.245233 6.664040 6.391039 7.619882 7.764619 8.600500 6.690913 8.961393 8.830880 6.795631 5.323054 6.701398 4.682443 3.417366 7.858718 5.685908 3.871549 2.157888 7.687471 3.406750 1.082834 2.153792 9.584143 8.818375 7.339304 6.734188 9.668327 8.945918 9.445434 9.534139 9.459410 8.513535 6.222613 7.502440 6.230732 5.614223 4.810871 5.499519 4.751959 8.802793 4.633324 4.956454 2.474844 8.541965 4.298805 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3133384 0.1099212 0.0989606 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= 1199 RedAO= T EigKep= 1.26D-06 NBF= 1199 NBsUse= 1195 1.00D-06 EigRej= 9.90D-07 NBFU= 1195 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= 1330 1330 1330 1330 1330 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78171719500 -1513.84937429847 -0.067657103469 -1513.84931801156 0.000056286902 -1513.84968681232 -0.000368800760 -1513.84973401759 -0.000047205268 -1513.84973847183 -0.000004454237 -1513.84973906309 -0.000000591262 -1513.84973910141 -0.000000038321 -1513.84973910689 -0.000000005477 -1513.84973910707 -0.000000000176 -1513.84973910708 -0.000000000015 -1513.84973910717 -0.000000000089 -1513.84973911 12 1.507775235254e+03 -8.374048034414e+03 2.937502382956e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243048365 LenY= 4241227215 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. PT62658.500S Wed Dec 1 17:12:41 2021 GINC-DEPAZ13 PAULAPLA 01-Dec-2021 0 Single Point oxpoconazole CONF86water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8497391 RMSD=2.395e-09 Dipole=3.2576192,1.588553,0.9785285 Quadrupole=6.9833274,-7.4426554,0.4593281,1.0390359,-0.215137,0.2903799 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.6805212608 2.1592331468 -2.5113029482 0 2.9327390949 1.5362471329 0.588098221 0 1.7305746066 -2.3090368871 -1.3691647113 0 2.5432769178 -0.612684423 -0.0740111363 0 1.2878491921 -2.3916690843 0.8761144073 0 -0.3067619921 -3.3010998855 2.1224897389 0 2.5384020252 0.2826644177 1.1522319417 0 3.2188583069 0.0847314602 -1.2251091596 0 3.8476280893 1.265850823 -0.4759351476 0 1.1621450948 0.4890211645 1.7875885075 0 3.5771793989 -0.1574971164 2.1834817052 0 4.2920829652 -0.7802507471 -1.8833458088 0 2.1836277738 0.5953323233 -2.2359483279 0 0.04193315 0.8674995215 0.8197206535 0 1.8789502627 -1.7565375066 -0.2813358178 0 -1.320442221 0.9362877261 1.5301105179 0 -2.4360067946 1.2426746797 0.562021522 0 1.9311150788 -3.0551476256 1.9089337433 0 -0.0565551521 -2.5896508023 1.0450805805 0 -2.8350853332 2.5599627291 0.3118035528 0 -3.0557720734 0.2133595921 -0.1566361899 0 0.9330137884 -3.6022261512 2.6641206383 0 -3.8260830383 2.8521420553 -0.6249662961 0 -4.0483681318 0.4817440451 -1.0974271443 0 -4.4194185066 1.8038393506 -1.319251629 0 4.8376956293 1.01255117 -0.0835522307 0 3.9208821807 2.1576002199 -1.0960860953 0 1.2980870324 1.2867166131 2.5244750333 0 0.8940421654 -0.4039994901 2.3541375593 0 4.5421435757 -0.3532908829 1.7147661405 0 3.2554623646 -1.0519887886 2.7121466339 0 3.6926732606 0.6475466072 2.9122776345 0 4.9546843433 -1.2153684505 -1.1318267352 0 4.8911184043 -0.1489482596 -2.5454587045 0 3.8549490004 -1.5807614831 -2.4787573938 0 1.486721566 1.2846193289 -1.7557323046 0 2.7045565481 1.1281871532 -3.0353380357 0 1.6199733531 -0.2250570268 -2.6780027529 0 0.2599671758 1.8321182547 0.3535210669 0 -0.0284940105 0.1415416879 0.0051722784 0 -1.2850502078 1.6997860268 2.313268147 0 -1.512596767 -0.0240160875 2.0193359189 0 3.0041540609 -3.097156285 1.9778292625 0 -0.7825709968 -2.1787743276 0.3619096054 0 -2.3680693631 3.3741150164 0.8559956737 0 -2.7607653457 -0.8156948282 0.0207805648 0 1.0336302492 -4.1998907313 3.556102629 0 -4.129112617 3.8754572817 -0.8081769846 0 -4.5237042725 -0.322667099 -1.6446996092