Gaussian 16 GINC-CIBELES2-320 PAULAPLA Optimization oxpoconazole CONF11 gas EM64L-G16RevC.01 29-Nov-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 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-2922254/Gau-2275.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2922254/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/gas/CONF11/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization oxpoconazole CONF11 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1.7255 1.4056 1.4008 1.2059 1.494 1.4786 1.3534 1.4238 1.3778 1.3658 1.2964 1.3667 1.5278 1.5292 1.5284 1.5226 1.5294 1.0992 1.0904 1.5222 1.095 1.0909 1.0904 1.0869 1.0901 1.0908 1.0914 1.0879 1.0915 1.0861 1.0896 1.5339 1.0913 1.0938 1.503 1.0925 1.0936 1.3926 1.391 1.3596 1.0754 1.0793 1.3857 1.0838 1.386 1.0836 1.0783 1.3868 1.0814 1.3843 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 107.8171 110.4957 127.8532 119.8057 127.423 124.8577 106.4847 105.725 101.8996 107.9098 109.0027 113.9071 113.4376 110.1481 98.6707 111.7069 113.8115 111.3221 109.7854 110.9657 104.0948 111.8867 108.8841 111.2711 112.6367 108.0695 115.8483 106.486 108.8991 108.8062 110.7268 105.4941 112.0873 112.0108 108.6693 108.1596 108.1166 107.632 111.1044 109.7661 111.9031 107.8289 108.5196 107.5688 109.1659 111.8835 111.5167 107.8774 107.5845 108.6555 112.5003 109.2983 110.9261 108.7397 108.6855 106.4901 125.2365 118.9235 115.805 113.0838 108.5768 109.5242 109.2423 110.0669 106.0962 120.2694 121.7994 117.9 105.2576 122.5213 132.1348 111.8129 121.9137 126.2471 121.4393 119.6369 118.9231 121.5165 119.6584 118.8242 110.6607 121.686 127.6486 119.3314 120.4836 120.185 119.3332 120.4956 120.1674 119.6712 119.8546 120.4739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -32.1475 -152.3693 88.0169 43.5342 -76.7285 163.8852 8.6644 124.5884 -108.3388 -155.6095 -39.6855 87.3873 15.1971 132.3647 -101.0068 -179.0813 -61.9137 64.7148 150.4362 -31.7459 -12.5509 165.2669 117.2764 -60.6873 -48.281 133.7552 -169.3317 7.667 -1.6553 175.3435 170.6325 -11.1241 2.5536 -179.203 -2.3033 179.5456 1.191 -178.0693 54.6628 -66.4643 -179.7795 -57.6893 -178.8164 67.8685 173.5492 52.4221 -60.893 -71.8144 166.3938 47.6137 40.9528 -80.839 160.3809 169.9696 48.1777 -70.6024 -34.1546 86.5219 -151.9463 -151.6159 -30.9394 90.5924 85.1122 -154.2113 -32.6795 -49.2611 -168.433 72.2141 59.9815 -59.1904 -178.5432 -177.4233 63.4048 -55.9481 176.2461 -64.4241 57.5066 66.7423 -173.9279 -51.9972 -56.7388 62.591 -175.4783 178.2229 -60.8807 56.2411 -61.903 58.9934 176.1151 53.6025 174.4989 -68.3793 -70.7224 167.8662 52.4298 168.0614 46.65 -68.7864 52.5207 -68.8907 175.6728 -82.6109 95.3109 38.4244 -143.6538 154.5377 -27.5405 177.9826 -2.3082 -0.0188 179.6904 -177.2931 2.3651 0.6759 -179.6659 0.3327 179.5378 -176.2543 2.9507 -0.4667 179.6119 179.8221 -0.0994 -0.834 178.4657 179.505 -1.1953 -179.5218 0.3098 0.3999 -179.7685 -179.8416 0.3272 0.8564 -178.9749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2531.0522033652 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= 1.02D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.22D-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) 0.00228 0.00280 0.00372 0.00391 0.00422 0.00540 0.00599 0.00961 0.01257 0.01658 0.01700 0.01847 0.01929 0.02210 0.02233 0.02264 0.02270 0.02272 0.02277 0.02286 0.02326 0.02401 0.02464 0.02509 0.02583 0.03062 0.03298 0.03528 0.04045 0.04363 0.04604 0.04859 0.04922 0.05013 0.05240 0.05420 0.05577 0.05612 0.05640 0.05759 0.05775 0.05791 0.05864 0.06035 0.07438 0.08221 0.08521 0.08786 0.09186 0.09416 0.09653 0.10500 0.11263 0.12350 0.12620 0.12918 0.13679 0.15141 0.15924 0.15936 0.15961 0.15987 0.15999 0.16000 0.16000 0.16000 0.16003 0.16011 0.16020 0.16033 0.16048 0.16058 0.16185 0.17891 0.18638 0.19747 0.21381 0.21884 0.22060 0.22843 0.23359 0.23712 0.24336 0.24617 0.24989 0.25031 0.25715 0.26557 0.27207 0.29100 0.29454 0.29729 0.30077 0.30401 0.31019 0.31439 0.32369 0.33530 0.33762 0.34119 0.34306 0.34405 0.34519 0.34586 0.34642 0.34671 0.34721 0.34758 0.34776 0.34803 0.34938 0.35048 0.35168 0.35310 0.35466 0.35549 0.35594 0.35821 0.35927 0.36128 0.36255 0.36628 0.36886 0.39741 0.41215 0.42471 0.43229 0.43366 0.44763 0.46739 0.46992 0.47584 0.48053 0.48979 0.50606 0.51536 0.53090 0.64442 0.64961 0.79053 1.02178 -6.16359650e-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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1.88335 1.89873 1.89722 1.89625 1.93389 1.91332 1.93371 1.89183 1.89978 1.89028 1.90368 1.93513 1.93080 1.89687 1.88904 1.90741 1.97095 1.89794 1.92286 1.90977 1.89445 1.86491 2.18422 2.07918 2.01916 1.97255 1.89397 1.91153 1.90348 1.91952 1.85914 2.09625 2.12604 2.06019 1.83989 2.12495 2.31725 1.94954 2.12267 2.21043 2.11885 2.08718 2.07716 2.11980 2.08752 2.07583 1.93054 2.12118 2.23139 2.07858 2.10950 2.09510 2.07906 2.10959 2.09435 2.08483 2.08849 2.10986 -0.55080 -2.64084 1.53983 0.75826 -1.33967 2.85395 0.14029 2.15531 -1.89413 -2.72193 -0.70691 1.52683 0.27626 2.33663 -1.75018 -3.11797 -1.05759 1.13877 2.64844 -0.53166 -0.19121 2.91187 2.00941 -1.09613 -0.87500 2.30265 -2.95301 0.14440 -0.03008 3.06733 2.97466 -0.19991 0.04618 -3.12839 -0.04161 3.13499 0.02147 -3.10844 0.96161 -1.14984 3.13979 -0.99144 -3.10289 1.18674 3.03854 0.92709 -1.06646 -1.21268 2.94781 0.86678 0.74828 -1.37441 2.82774 3.00500 0.88231 -1.19872 -0.60220 1.49177 -2.64284 -2.64654 -0.55256 1.59601 1.46160 -2.72761 -0.57904 -0.88845 -2.97576 1.22215 1.02480 -1.06251 3.13540 -3.09768 1.09819 -0.98709 3.14020 -1.05482 1.06430 1.23259 -2.96242 -0.84330 -0.95049 1.13768 -3.02639 3.09912 -1.06080 0.97765 -1.10158 1.02168 3.06014 0.94216 3.06542 -1.17931 -1.26075 2.90888 0.88590 2.90586 0.79230 -1.23068 0.87669 -1.23686 3.02334 -1.41479 1.68562 0.69337 -2.48941 2.72619 -0.45659 3.10376 -0.03966 0.00181 3.14158 -3.09588 0.03761 0.00535 3.13884 0.00614 3.13512 -3.08426 0.04472 -0.00679 3.13811 3.13662 -0.00167 -0.00735 3.11404 -3.14089 -0.01950 -3.13462 0.00475 0.00369 -3.14013 3.14155 0.00218 0.01998 -3.11939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001313 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.975014e-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 1.7569 1.4273 1.4214 1.2152 1.5124 1.4985 1.36 1.4406 1.3904 1.3777 1.3081 1.3812 1.5326 1.5327 1.5357 1.5296 1.5371 1.0978 1.0896 1.5292 1.0952 1.0912 1.0913 1.0882 1.0916 1.0929 1.0935 1.0899 1.0936 1.0882 1.0904 1.5431 1.0925 1.094 1.5117 1.0943 1.0952 1.3999 1.3976 1.3666 1.0752 1.078 1.3923 1.0854 1.3932 1.0849 1.0789 1.3927 1.0826 1.3897 1.0817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 107.7691 110.4184 128.0242 119.6524 127.117 125.1325 106.4657 105.7402 101.7586 107.6801 108.7706 113.6381 113.2589 111.0787 98.888 111.018 112.7593 112.2264 109.9461 111.4263 104.1925 111.1555 108.0837 111.4894 112.6884 109.1202 114.986 106.2419 108.5518 109.2542 110.8568 106.5264 111.2255 111.4934 107.9072 108.7898 108.7027 108.6482 110.8032 109.625 110.7935 108.3938 108.8487 108.3063 109.0724 110.8742 110.6268 108.6843 108.2337 109.2865 112.923 108.7456 110.1705 109.4232 108.5469 106.8508 125.1456 119.1291 115.6895 113.0199 108.5202 109.5203 109.0611 109.9793 106.5202 120.1056 121.8144 118.0396 105.418 121.7512 132.7686 111.7005 121.6192 126.6496 121.4011 119.5866 119.0122 121.4558 119.6069 118.9357 110.6119 121.5354 127.8486 119.0945 120.8659 120.0392 119.1221 120.87 119.9977 119.4523 119.6627 120.8849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -31.559 -151.3084 88.2263 43.443 -76.7581 163.517 8.0401 123.4906 -108.5254 -155.9555 -40.5051 87.4789 15.8254 133.8752 -100.2812 -178.6473 -60.5975 65.2461 151.7443 -30.4628 -10.9587 166.8341 115.1336 -62.8004 -50.1374 131.9286 -169.2042 8.2703 -1.7265 175.7479 170.4426 -11.4439 2.6474 -179.2391 -2.3827 179.6196 1.2266 -178.1 55.0854 -65.8913 179.8857 -56.8151 -177.7918 67.9852 174.0857 53.109 -61.1141 -69.4877 168.8911 49.6563 42.8677 -78.7534 162.0117 172.1687 50.5475 -68.6874 -34.5007 85.4755 -151.4218 -151.6339 -31.6577 91.445 83.7481 -156.2757 -33.1731 -50.8949 -170.4884 70.0326 58.7267 -60.8669 179.6541 -177.4775 62.9289 -56.5501 179.9163 -60.4391 60.9769 70.6179 -169.7375 -48.3215 -54.4604 65.1842 -173.3998 177.5636 -60.7819 56.0122 -63.12 58.5345 175.3285 53.9785 175.633 -67.573 -72.2385 166.6609 50.7527 166.4901 45.3895 -70.5187 50.2256 -70.875 173.2168 -81.0382 96.6039 39.7555 -142.6024 156.2257 -26.1322 177.835 -2.2684 0.1051 180.0017 -177.3838 2.1491 0.3052 179.8381 0.3561 179.6292 -176.718 2.5551 -0.3891 179.8012 179.7137 -0.096 -0.4208 178.4223 -179.9568 -1.1137 -179.6012 0.271 0.2101 -179.9177 179.998 0.126 1.1445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0690182625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 9.030522 0.000000 6.779427 4.396245 0.000000 7.704152 2.252526 2.273566 0.000000 5.821727 4.266745 2.267659 2.353039 0.000000 4.237493 6.154035 4.082862 4.508788 2.204996 0.000000 7.869704 1.405584 3.630412 1.494047 2.969046 4.774616 0.000000 8.946041 2.311042 2.810792 1.478626 3.715483 5.908821 2.442439 0.000000 9.802644 1.400802 4.222478 2.281146 4.589711 6.693413 2.267780 1.528369 0.000000 6.851293 2.372858 4.067403 2.533033 3.138271 4.424732 1.527761 3.603740 3.554657 0.000000 8.386522 2.390359 4.572827 2.527458 3.349867 4.845959 1.529186 3.460343 3.028921 2.506369 0.000000 9.707890 3.622151 3.101789 2.483944 4.222690 6.387112 3.634061 1.522592 2.519227 4.928335 4.234143 0.000000 8.958386 3.046688 3.009168 2.520163 4.474838 6.553547 3.394717 1.529361 2.501457 4.090657 4.710222 2.514680 0.000000 6.734498 2.903415 4.100353 3.092696 3.859175 5.118323 2.584414 3.808040 3.955921 1.522248 3.903166 5.261930 3.687629 0.000000 6.707322 3.542015 1.205876 1.353415 1.423844 3.559683 2.558428 2.451019 3.589301 3.075843 3.402208 3.030600 3.098299 3.469628 0.000000 6.019194 4.336332 5.164643 4.501543 4.697820 5.365407 3.936485 5.317132 5.471279 2.541077 5.042154 6.741945 5.079714 1.533864 4.621072 0.000000 4.517000 5.287416 5.012674 4.857892 4.308070 4.419936 4.535322 5.902606 6.328861 3.150633 5.489077 7.169914 5.746254 2.533679 4.565335 1.502999 0.000000 6.405776 4.770499 3.385239 3.082271 1.377758 2.242247 3.430309 4.407034 5.050292 3.809170 3.164964 4.664313 5.463211 4.872591 2.511930 5.692165 5.302947 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4.208377 3.421896 2.810387 1.091579 5.099157 5.344655 4.187432 4.419970 5.235229 5.882713 4.187835 5.316508 6.911276 5.841506 5.060180 7.763577 6.815081 7.707877 3.225968 4.241093 2.496558 3.201569 1.773838 1.770675 0.000000 9.900590 3.834409 3.526865 2.688091 4.184370 6.288492 3.679225 2.172938 2.792860 5.092244 3.877974 1.092922 3.486997 5.675057 3.239623 7.152881 7.521253 4.317389 5.514080 7.747035 7.976664 5.667175 8.389169 8.597004 8.784642 2.461019 3.511488 5.795890 5.381135 3.159041 4.412932 4.720722 0.000000 10.690371 4.118176 4.014443 3.433030 5.334324 7.528920 4.448380 2.158504 2.792042 5.748773 5.058595 1.093542 2.794765 5.920197 4.069652 7.424492 7.976497 5.795715 6.551271 8.066170 8.694507 7.128245 8.843468 9.419460 9.480795 2.832124 2.962567 6.462937 6.254459 4.486406 5.770256 5.752638 1.773293 0.000000 9.258538 4.450447 2.509933 2.836125 4.099170 6.184254 4.244035 2.170572 3.491878 5.350595 4.928001 1.089940 2.760285 5.515025 2.864357 6.900276 7.130637 4.669662 5.203625 7.042109 7.779269 5.902508 7.609575 8.296119 8.210182 3.681552 4.019489 6.260571 5.581144 4.501394 5.347814 5.849162 1.775428 1.769900 0.000000 9.937977 3.664493 3.905844 3.457765 5.506094 7.626412 4.275657 2.158117 2.830256 5.051720 5.496651 2.720919 1.093648 4.575155 4.094046 5.932223 6.680545 6.444162 6.417506 6.657566 7.708568 7.639843 7.647397 8.582024 8.544748 3.668724 2.548341 5.783112 5.749571 5.407708 6.248652 6.042033 3.743283 2.533462 3.013367 0.000000 8.293554 3.907655 2.394877 2.798214 4.257076 6.224286 3.931831 2.176929 3.464487 4.426642 5.257467 2.831003 1.088211 3.865405 2.868508 5.085691 5.487693 5.393199 4.960576 5.251612 6.499560 6.439581 6.083487 7.193376 6.999471 4.315386 3.681288 5.376933 4.852677 5.335183 5.740822 5.995681 3.811438 3.228869 2.620271 1.772792 0.000000 8.688706 2.747374 3.579126 2.799564 4.705213 6.656410 3.242359 2.175499 2.672986 3.585943 4.700365 3.479461 1.090445 2.861466 3.473051 4.181184 5.038252 5.782210 5.433137 5.165008 6.107150 6.837365 6.293588 7.090960 7.161121 3.746581 2.654668 4.306059 4.348328 4.962325 5.374462 5.157791 4.321064 3.753682 3.789219 1.769584 1.776835 0.000000 7.824627 2.577741 4.698645 3.424270 4.716693 6.161011 2.825957 3.738177 3.613760 2.146118 4.193501 5.262367 3.421609 1.092516 4.105316 2.167045 3.467442 5.703273 5.131752 4.166275 4.427356 6.469224 5.479716 5.681263 6.111048 4.562024 3.817570 2.459008 3.059626 4.935612 4.710261 4.295212 5.766642 5.763324 5.673665 4.193500 3.898469 2.469111 0.000000 6.499584 3.218044 3.233535 2.727556 3.463033 4.887079 2.812695 3.351878 3.927722 2.165430 4.256913 4.701946 2.976049 1.094033 2.838794 2.156880 2.706808 4.689932 3.709727 2.988079 3.758287 5.383070 4.150471 4.737479 4.886576 4.843178 4.391311 3.063021 2.561664 4.930023 4.508998 4.752356 5.257727 5.403650 4.795318 3.987824 2.967880 2.368351 1.755978 0.000000 6.514830 4.891169 5.657031 5.149388 5.548413 6.282512 4.726854 5.722053 5.922359 3.476562 5.981839 7.160669 5.139566 2.156765 5.283929 1.094347 2.136217 6.672351 5.346518 2.687407 3.350035 7.029880 4.049816 4.522744 4.787161 6.865706 6.150900 3.727211 3.812894 6.872608 6.152543 6.110893 7.716805 7.756323 7.304120 5.955637 5.187178 4.217891 2.391101 2.541497 0.000000 6.543400 4.545068 6.035870 5.058942 5.272705 5.796162 4.204378 5.902140 5.829995 2.735505 5.116603 7.356442 5.762167 2.170249 5.333478 1.095158 2.148491 6.115385 5.119519 3.392035 2.674595 6.371074 4.562918 4.054864 4.812654 6.590489 6.222211 2.556075 2.979422 6.137016 5.172357 5.051539 7.683905 8.043304 7.644542 6.654201 5.977482 4.897796 2.565415 3.059709 1.754581 0.000000 7.548027 4.653167 3.733137 3.082862 2.159339 3.317211 3.429286 4.242343 4.745514 4.185914 2.868801 4.283995 5.495417 5.344579 2.839130 6.357055 6.171765 1.075219 3.240046 6.618533 5.978936 2.240408 6.877820 6.251106 6.693882 4.510571 5.829117 4.796815 3.720305 2.724579 2.302894 3.864841 3.672432 5.308866 4.377221 6.327898 5.522676 5.876642 5.996635 5.173499 7.285317 6.691395 0.000000 3.928523 5.546182 2.976173 3.861565 2.148803 2.134660 4.365762 5.080828 6.072398 3.803867 5.105415 5.781761 5.220195 3.850284 2.791805 4.047547 3.081042 3.244952 1.077990 2.836782 3.191579 3.197916 2.740482 3.102482 2.871245 6.609695 6.891879 4.724708 3.047066 5.688983 4.647369 5.915266 6.000062 6.788837 5.424588 6.279367 4.698380 5.195363 4.884011 3.307653 4.732115 4.797702 4.219013 0.000000 4.866833 6.009368 4.677966 5.250017 4.958480 5.391545 5.474578 5.913089 6.701520 4.455923 6.757380 7.042534 5.206382 3.307559 4.757205 2.718927 2.153670 6.259433 4.374836 1.085372 3.385824 6.440756 2.140639 3.868476 3.380934 7.623786 7.082993 5.168067 4.339491 7.507536 6.710077 7.250776 7.669687 7.750136 6.803525 6.092938 4.729141 4.660357 3.976466 2.809206 2.513250 3.722140 7.061122 3.407188 0.000000 4.866893 5.700990 6.124512 5.492798 4.630380 4.203778 4.766246 6.762029 6.922927 3.341783 5.199274 7.978841 6.966466 3.583594 5.341654 2.752097 2.151415 5.162358 4.043512 3.385913 1.084922 4.902098 3.867590 2.140292 3.378176 7.458600 7.617545 3.301352 2.715328 6.241481 4.735627 5.307352 8.077856 8.880975 8.111528 8.006981 6.969512 6.379976 4.452880 4.144828 3.671621 2.466007 5.951623 3.926447 4.288820 0.000000 6.098224 6.770852 5.337079 5.275068 3.249298 2.151908 5.368303 6.660931 7.213918 5.397764 4.815943 6.871471 7.655801 6.499152 4.616994 6.947572 6.240171 2.200264 3.168134 6.657673 5.513755 1.078904 6.444512 5.234226 5.741905 7.112237 8.290547 5.863427 4.468554 5.077449 3.805841 5.552989 6.376280 7.941382 6.759547 8.624050 7.477903 7.856326 7.413008 6.415179 7.958505 7.166259 2.759704 4.184220 7.423717 5.493938 0.000000 2.860564 7.851553 5.384181 6.565395 5.380675 4.927860 6.983173 7.458774 8.467082 6.021678 8.003981 8.297082 6.971070 5.310738 5.632175 4.680736 3.417465 6.503120 4.294674 2.158036 3.865303 6.242980 1.082607 3.398226 2.149675 9.246772 9.027463 6.779763 5.484400 8.706690 7.653700 8.642154 8.790686 9.138806 7.820536 7.900176 6.264390 6.692139 6.191665 4.761641 4.758793 5.509637 7.484396 3.265977 2.474189 4.950153 7.073506 0.000000 2.861546 7.600384 6.654366 6.737218 5.050762 3.557218 6.422072 8.125784 8.622830 5.235161 6.717144 9.079601 8.349293 5.476769 6.107802 4.698983 3.415530 5.423457 3.927533 3.864649 2.158176 4.606061 3.397490 1.081698 2.145797 9.088368 9.434231 5.479160 4.296186 7.616490 5.973093 7.070904 9.121353 10.090837 8.955283 9.436923 8.071262 7.970546 6.499360 5.640543 5.462523 4.754523 6.416632 3.780690 4.949932 2.473325 4.977953 4.286503 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3712729 0.1388216 0.1260676 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= 721 721 721 721 721 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 2531.2057769925 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 -0.0701627372 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2408.9492130176 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 -0.0615110065 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2490.5709310237 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 -0.0663067545 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2515.9479459808 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 -0.0687850533 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2524.1170502242 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 -0.0696368763 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2514.4297126080 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 -0.0685200859 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2518.5289172395 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 -0.0689868846 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2516.5939654625 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 -0.0689058732 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2517.3403471163 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 -0.0689333717 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2517.8893261019 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 -0.0689905687 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2517.9244720752 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 -0.0690121648 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2517.9540915398 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 -0.0690121087 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2517.7887922417 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 -0.0689958864 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2517.7095440923 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 -0.0689923355 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2517.6558779645 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 -0.0689895417 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2517.6544228540 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 -0.0689901468 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= 1.08D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.23D-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= 724 723 723 724 724 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1512.99740949073 -1512.28218863299 0.715220857740 -1513.67873291372 -1.396544280732 -1513.72474008067 -0.046007166953 -1513.74875164213 -0.024011561456 -1513.74984411810 -0.001092475975 -1513.75000898704 -0.000164868939 -1513.75002599366 -0.000017006623 -1513.75002645480 -0.000000461134 -1513.75002656310 -0.000000108303 -1513.75002656837 -0.000000005273 -1513.75002656893 -0.000000000554 -1513.75002656896 -0.000000000033 -1513.75002656906 -0.000000000102 -1513.75002656905 0.000000000015 -1513.75002656909 -0.000000000043 -1513.75002657 16 1.508804392131e+03 -8.607595130580e+03 3.054057526777e+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. 2.17483906e+00 -8.88023077e-01 -7.99956210e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 -0.010927672 -0.009171852 -0.002431459 0.001757342 0.014307366 0.004800770 0.001456799 -0.003029851 -0.016545175 -0.001912695 -0.003033294 -0.000857388 0.002520879 0.002462992 0.000237981 -0.014523551 -0.002877094 0.002161486 -0.009017750 -0.002458377 0.007566347 0.006558656 0.000249699 -0.003612130 0.012938592 -0.001631274 -0.002494521 -0.003323305 0.000470404 0.002924478 0.000827881 -0.003291222 0.005503888 0.002170346 -0.004452601 -0.001276701 -0.001093654 0.003770972 -0.004646874 0.003064879 0.001036572 -0.002751470 0.001062457 0.001968101 0.004974599 -0.000586857 0.003901390 0.000187640 0.000648972 0.002010325 0.000420433 0.008118198 -0.005424265 0.006873221 -0.005773054 0.009661357 -0.012873038 0.002264617 0.001826468 -0.004223545 0.001092638 0.000817741 0.005034703 -0.000528494 -0.008721382 0.010187778 -0.000465905 -0.000395860 -0.005354931 -0.002153407 -0.001199319 0.004799630 0.005067082 0.003717505 0.001121963 -0.000978040 -0.000144977 0.000802743 -0.000865418 0.000616733 0.000013519 0.001182516 0.000265594 0.000423441 0.000481365 -0.000913974 -0.000879828 0.000931217 -0.000162165 -0.001205129 -0.001120448 -0.000488169 -0.000897955 0.000475538 0.002101082 -0.000241077 -0.000372984 -0.000721220 0.001537161 0.001456395 0.001079052 -0.000433407 -0.002256930 -0.000111064 -0.001001609 0.001851302 0.000019908 -0.000056707 -0.001673829 -0.001843322 0.000144477 -0.000689310 0.000476289 0.001646565 0.001833157 -0.000151067 0.000418917 -0.000036471 -0.001288520 -0.000022728 -0.000092672 0.000825167 -0.001231378 -0.000044481 0.000163442 0.001355914 0.000086603 0.000761991 -0.000684743 0.000929226 0.000127353 0.000359939 0.000718968 0.000511334 -0.000839096 0.000503831 0.000222588 0.000957491 -0.000136916 -0.000509009 0.000501742 -0.000642186 -0.000577299 -0.000805996 -0.000783427 -0.000774249 0.000410059 0.016545175 0.004016366 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.75350799874 -1513.75351101226 -0.000003013522 -1513.75351099895 0.000000013311 -1513.75351104671 -0.000000047766 -1513.75351104788 -0.000000001163 -1513.75351104815 -0.000000000272 -1513.75351104820 -0.000000000049 -1513.75351104806 0.000000000134 -1513.75351104815 -0.000000000082 -1513.75351105 9 1.508151563301e+03 -8.580343976329e+03 3.040853469273e+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) PT260485.200S Mon Nov 29 14:18:36 2021 2.24226454e+00 -8.97294339e-01 -7.89042162e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.753511 5.715E-9 4.962E-6 -0.882236,-2.4002391,3.2824751,-5.7394554,-0.3560536,-5.4881632 C01 [X(C19H24Cl1N3O2)] 2.1835395 1.0347407 0.7854565 -0.000003225 -0.000001888 -0.000001202 -0.000008926 -0.000002638 0.000009091 0.000000180 -0.000001484 -0.000002870 -0.000007649 -0.000006459 -0.000004044 0.000006240 0.000000819 0.000003638 0.000001543 0.000006860 -0.000006530 0.000005017 0.000004005 0.000001989 0.000018369 0.000008748 0.000002698 -0.000004366 -0.000015594 -0.000013904 0.000005052 0.000001660 -0.000008909 -0.000002316 0.000007488 -0.000008507 -0.000008662 0.000002594 0.000005485 -0.000003345 0.000000644 0.000008056 0.000001016 -0.000011680 0.000005240 0.000002421 0.000004224 0.000006074 -0.000002066 0.000006645 0.000004705 0.000001457 -0.000002706 -0.000014218 -0.000001732 0.000005086 0.000003996 -0.000008573 -0.000006366 0.000003072 0.000008511 0.000008847 0.000007257 -0.000003500 -0.000009861 0.000005214 0.000002244 -0.000004384 -0.000004915 -0.000011963 -0.000010283 0.000001851 0.000001060 0.000004476 0.000005979 0.000010153 0.000008304 -0.000008094 0.000001131 0.000000909 0.000003366 0.000000357 0.000000208 0.000002695 -0.000001580 0.000001088 0.000001179 -0.000001241 -0.000001798 0.000002376 0.000001757 -0.000001322 0.000001073 0.000000683 -0.000000875 0.000000990 -0.000001057 -0.000000905 0.000002553 0.000000762 -0.000000717 0.000000120 0.000000761 -0.000001207 -0.000001884 0.000000117 -0.000000774 -0.000001170 0.000000258 -0.000000862 -0.000002298 0.000000314 -0.000000999 -0.000002152 0.000001860 -0.000000944 -0.000000029 0.000000890 0.000001439 0.000001754 -0.000003754 0.000002938 -0.000000628 0.000005424 -0.000002400 -0.000002095 -0.000002259 0.000001830 -0.000001650 0.000000485 -0.000001461 -0.000001489 -0.000002130 0.000002359 0.000000150 -0.000000476 0.000000146 0.000000043 -0.000000315 0.000002760 -0.000001320 -0.000001357 0.000001748 -0.000000342 0.000001480 0.000002176 -0.000000328 0.000000954 -0.000000395 -0.000002066 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-CIBELES2-320 PAULAPLA Optimization oxpoconazole CONF11 gas 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 CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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/gas/CONF11/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 1.7569 1.4273 1.4214 1.2152 1.5124 1.4985 1.36 1.4406 1.3904 1.3777 1.3081 1.3812 1.5326 1.5327 1.5357 1.5296 1.5371 1.0978 1.0896 1.5292 1.0952 1.0912 1.0913 1.0882 1.0916 1.0929 1.0935 1.0899 1.0936 1.0882 1.0904 1.5431 1.0925 1.094 1.5117 1.0943 1.0952 1.3999 1.3976 1.3666 1.0752 1.078 1.3923 1.0854 1.3932 1.0849 1.0789 1.3927 1.0826 1.3897 1.0817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 107.7691 110.4184 128.0242 119.6524 127.117 125.1325 106.4657 105.7402 101.7586 107.6801 108.7706 113.6381 113.2589 111.0787 98.888 111.018 112.7593 112.2264 109.9461 111.4263 104.1925 111.1555 108.0837 111.4894 112.6884 109.1202 114.986 106.2419 108.5518 109.2542 110.8568 106.5264 111.2255 111.4934 107.9072 108.7898 108.7027 108.6482 110.8032 109.625 110.7935 108.3938 108.8487 108.3063 109.0724 110.8742 110.6268 108.6843 108.2337 109.2865 112.923 108.7456 110.1705 109.4232 108.5469 106.8508 125.1456 119.1291 115.6895 113.0199 108.5202 109.5203 109.0611 109.9793 106.5202 120.1056 121.8144 118.0396 105.418 121.7512 132.7686 111.7005 121.6192 126.6496 121.4011 119.5866 119.0122 121.4558 119.6069 118.9357 110.6119 121.5354 127.8486 119.0945 120.8659 120.0392 119.1221 120.87 119.9977 119.4523 119.6627 120.8849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 -31.559 -151.3084 88.2263 43.443 -76.7581 163.517 8.0401 123.4906 -108.5254 -155.9555 -40.5051 87.4789 15.8254 133.8752 -100.2812 -178.6473 -60.5975 65.2461 151.7443 -30.4628 -10.9587 166.8341 115.1336 -62.8004 -50.1374 131.9286 -169.2042 8.2703 -1.7265 175.7479 170.4426 -11.4439 2.6474 -179.2391 -2.3827 179.6196 1.2266 -178.1 55.0854 -65.8913 179.8857 -56.8151 -177.7918 67.9852 174.0857 53.109 -61.1141 -69.4877 168.8911 49.6563 42.8677 -78.7534 162.0117 172.1687 50.5475 -68.6874 -34.5007 85.4755 -151.4218 -151.6339 -31.6577 91.445 83.7481 -156.2757 -33.1731 -50.8949 -170.4884 70.0326 58.7267 -60.8669 179.6541 -177.4775 62.9289 -56.5501 179.9163 -60.4391 60.9769 70.6179 -169.7375 -48.3215 -54.4604 65.1842 -173.3998 177.5636 -60.7819 56.0122 -63.12 58.5345 175.3285 53.9785 175.633 -67.573 -72.2385 166.6609 50.7527 166.4901 45.3895 -70.5187 50.2256 -70.875 173.2168 -81.0382 96.6039 39.7555 -142.6024 156.2257 -26.1322 177.835 -2.2684 0.1051 -179.9983 -177.3838 2.1491 0.3052 179.8381 0.3561 179.6292 -176.718 2.5551 -0.3891 179.8012 179.7137 -0.096 -0.4208 178.4223 -179.9568 -1.1137 -179.6012 0.271 0.2101 -179.9177 179.998 0.126 1.1445 -178.7274 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00209 0.00240 0.00281 0.00327 0.00368 0.00491 0.00565 0.00678 0.00871 0.01069 0.01219 0.01556 0.01676 0.01711 0.01769 0.01842 0.02043 0.02134 0.02237 0.02554 0.02569 0.02789 0.02854 0.02948 0.03040 0.03836 0.03871 0.03929 0.04059 0.04348 0.04422 0.04479 0.04522 0.04569 0.04602 0.04665 0.04704 0.04741 0.04776 0.04911 0.05310 0.05627 0.05948 0.06098 0.06635 0.07088 0.07584 0.07782 0.07951 0.08609 0.08952 0.09384 0.09862 0.10143 0.10578 0.11246 0.11301 0.11572 0.11612 0.11898 0.12144 0.12373 0.12459 0.12560 0.12625 0.12677 0.12968 0.13655 0.14566 0.14808 0.14900 0.14982 0.15460 0.15675 0.16085 0.17609 0.18162 0.18747 0.19265 0.19326 0.20182 0.20279 0.20466 0.21433 0.22391 0.23166 0.23616 0.23995 0.24637 0.25066 0.25525 0.26365 0.26929 0.27435 0.28108 0.28570 0.29362 0.29693 0.30845 0.31066 0.32332 0.32418 0.32605 0.32779 0.32881 0.33046 0.33227 0.33422 0.33505 0.33639 0.33748 0.33892 0.34049 0.34167 0.34244 0.34549 0.34652 0.34896 0.34945 0.35193 0.35493 0.35504 0.36001 0.36286 0.36839 0.37178 0.37480 0.37716 0.39353 0.41082 0.41929 0.43318 0.46167 0.46227 0.46350 0.48428 0.50563 0.57699 0.64016 0.78298 0.81958 Angle between quadratic step and forces= 75.78 degrees. 1 2 0.00036184 0.00000006 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 3.32007 2.69726 2.68608 2.29636 2.85796 2.83179 2.57009 2.72242 2.62748 2.60347 2.47201 2.61016 2.89617 2.89638 2.90199 2.89055 2.90476 2.07461 2.05907 2.88976 2.06963 2.06207 2.06230 2.05635 2.06279 2.06532 2.06650 2.05969 2.06670 2.05642 2.06064 2.91608 2.06456 2.06742 2.85673 2.06802 2.06955 2.64550 2.64109 2.58258 2.03187 2.03711 2.63106 2.05106 2.63285 2.05021 2.03883 2.63178 2.04583 2.62614 2.04411 1.88093 1.92716 2.23444 2.08833 2.21861 2.18397 1.85818 1.84552 1.77602 1.87937 1.89841 1.98336 1.97674 1.93869 1.72592 1.93763 1.96802 1.95872 1.91892 1.94476 1.81850 1.94003 1.88642 1.94586 1.96678 1.90451 2.00688 1.85427 1.89459 1.90685 1.93482 1.85924 1.94125 1.94593 1.88334 1.89874 1.89722 1.89627 1.93388 1.91332 1.93371 1.89183 1.89977 1.89030 1.90367 1.93512 1.93080 1.89690 1.88903 1.90741 1.97088 1.89797 1.92284 1.90979 1.89450 1.86490 2.18420 2.07919 2.01916 1.97257 1.89403 1.91149 1.90347 1.91950 1.85913 2.09624 2.12606 2.06018 1.83989 2.12496 2.31725 1.94954 2.12266 2.21045 2.11885 2.08718 2.07716 2.11980 2.08753 2.07582 1.93054 2.12119 2.23138 2.07859 2.10951 2.09508 2.07907 2.10958 2.09436 2.08484 2.08851 2.10984 -0.55081 -2.64083 1.53984 0.75822 -1.33968 2.85391 0.14033 2.15532 -1.89413 -2.72194 -0.70695 1.52680 0.27621 2.33656 -1.75024 -3.11798 -1.05763 1.13876 2.64844 -0.53168 -0.19127 2.91181 2.00946 -1.09607 -0.87506 2.30259 -2.95317 0.14434 -0.03013 3.06738 2.97478 -0.19973 0.04621 -3.12831 -0.04159 3.13495 0.02141 -3.10843 0.96142 -1.15002 3.13960 -0.99161 -3.10305 1.18657 3.03837 0.92693 -1.06664 -1.21279 2.94771 0.86667 0.74818 -1.37451 2.82764 3.00491 0.88222 -1.19882 -0.60215 1.49183 -2.64281 -2.64651 -0.55253 1.59602 1.46168 -2.72753 -0.57898 -0.88828 -2.97558 1.22230 1.02497 -1.06233 3.13556 -3.09757 1.09832 -0.98698 3.14013 -1.05486 1.06425 1.23251 -2.96248 -0.84337 -0.95051 1.13768 -3.02640 3.09907 -1.06084 0.97760 -1.10165 1.02162 3.06006 0.94210 3.06537 -1.17937 -1.26080 2.90878 0.88580 2.90580 0.79220 -1.23078 0.87660 -1.23700 3.02320 -1.41438 1.68606 0.69386 -2.48888 2.72665 -0.45609 3.10381 -0.03959 0.00183 -3.14156 -3.09593 0.03751 0.00533 3.13877 0.00622 3.13512 -3.08431 0.04459 -0.00679 3.13812 3.13660 -0.00168 -0.00734 3.11406 -3.14084 -0.01944 -3.13463 0.00473 0.00367 -3.14016 3.14156 0.00220 0.01998 -3.11938 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00004 0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00003 -0.00006 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00004 -0.00000 -0.00003 -0.00000 -0.00000 -0.00004 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00004 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00008 -0.00002 0.00004 -0.00004 -0.00007 0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00008 0.00006 0.00002 0.00001 0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00004 0.00003 0.00003 -0.00000 0.00005 -0.00006 -0.00003 -0.00005 0.00005 0.00009 0.00007 0.00008 0.00011 0.00008 -0.00002 0.00001 -0.00003 -0.00008 -0.00010 0.00004 0.00003 -0.00007 -0.00006 0.00017 0.00019 0.00022 0.00013 0.00002 -0.00008 -0.00020 -0.00026 0.00001 -0.00005 -0.00002 0.00004 0.00004 -0.00003 0.00019 0.00018 0.00021 0.00017 0.00016 0.00019 0.00018 0.00018 0.00020 0.00029 0.00028 0.00028 0.00029 0.00028 0.00028 0.00026 0.00026 0.00025 -0.00006 -0.00007 -0.00005 -0.00003 -0.00003 -0.00001 -0.00009 -0.00009 -0.00007 -0.00015 -0.00017 -0.00014 -0.00016 -0.00018 -0.00015 -0.00010 -0.00012 -0.00009 0.00013 0.00010 0.00012 0.00015 0.00012 0.00014 0.00007 0.00004 0.00006 0.00007 0.00005 0.00008 0.00008 0.00007 0.00009 0.00007 0.00006 0.00008 0.00014 0.00019 0.00018 0.00014 0.00019 0.00018 0.00019 0.00024 0.00023 -0.00048 -0.00050 -0.00058 -0.00061 -0.00054 -0.00057 -0.00004 -0.00005 -0.00001 -0.00002 0.00003 0.00010 0.00001 0.00007 -0.00003 0.00004 0.00008 0.00016 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00005 -0.00008 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00004 0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00003 -0.00006 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00004 -0.00000 -0.00003 -0.00000 -0.00000 -0.00004 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00004 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00008 -0.00002 0.00004 -0.00004 -0.00007 0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00008 0.00006 0.00002 0.00001 0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00004 0.00003 0.00003 -0.00000 0.00005 -0.00006 -0.00003 -0.00005 0.00005 0.00009 0.00007 0.00008 0.00011 0.00008 -0.00002 0.00001 -0.00003 -0.00008 -0.00010 0.00004 0.00003 -0.00007 -0.00006 0.00017 0.00019 0.00022 0.00013 0.00002 -0.00008 -0.00020 -0.00026 0.00001 -0.00005 -0.00002 0.00004 0.00004 -0.00003 0.00019 0.00018 0.00021 0.00017 0.00016 0.00019 0.00018 0.00018 0.00020 0.00029 0.00028 0.00028 0.00029 0.00028 0.00028 0.00026 0.00026 0.00025 -0.00006 -0.00007 -0.00005 -0.00003 -0.00003 -0.00001 -0.00009 -0.00009 -0.00007 -0.00015 -0.00017 -0.00014 -0.00016 -0.00018 -0.00015 -0.00010 -0.00012 -0.00009 0.00013 0.00010 0.00012 0.00015 0.00012 0.00014 0.00007 0.00004 0.00006 0.00007 0.00005 0.00008 0.00008 0.00007 0.00009 0.00007 0.00006 0.00008 0.00014 0.00019 0.00018 0.00014 0.00019 0.00018 0.00019 0.00024 0.00023 -0.00048 -0.00050 -0.00058 -0.00061 -0.00054 -0.00057 -0.00004 -0.00005 -0.00001 -0.00002 0.00003 0.00010 0.00001 0.00007 -0.00003 0.00004 0.00008 0.00016 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00005 -0.00008 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 3.32010 2.69723 2.68612 2.29637 2.85797 2.83182 2.57007 2.72241 2.62749 2.60349 2.47199 2.61017 2.89617 2.89635 2.90193 2.89052 2.90475 2.07461 2.05907 2.88972 2.06963 2.06208 2.06231 2.05634 2.06279 2.06532 2.06650 2.05969 2.06670 2.05643 2.06063 2.91610 2.06456 2.06742 2.85674 2.06801 2.06955 2.64547 2.64112 2.58258 2.03187 2.03711 2.63110 2.05105 2.63282 2.05020 2.03883 2.63175 2.04583 2.62616 2.04411 1.88092 1.92715 2.23442 2.08834 2.21859 2.18396 1.85817 1.84552 1.77603 1.87941 1.89838 1.98334 1.97675 1.93868 1.72591 1.93759 1.96800 1.95877 1.91894 1.94477 1.81850 1.94001 1.88639 1.94589 1.96681 1.90449 2.00689 1.85428 1.89456 1.90684 1.93484 1.85922 1.94125 1.94595 1.88336 1.89873 1.89720 1.89625 1.93390 1.91333 1.93371 1.89183 1.89977 1.89027 1.90368 1.93512 1.93081 1.89687 1.88904 1.90742 1.97096 1.89795 1.92288 1.90975 1.89443 1.86491 2.18421 2.07919 2.01916 1.97254 1.89395 1.91155 1.90349 1.91951 1.85915 2.09627 2.12603 2.06019 1.83989 2.12495 2.31725 1.94954 2.12266 2.21044 2.11884 2.08719 2.07715 2.11980 2.08752 2.07584 1.93054 2.12119 2.23139 2.07858 2.10949 2.09510 2.07906 2.10960 2.09434 2.08484 2.08849 2.10986 -0.55078 -2.64079 1.53987 0.75825 -1.33968 2.85396 0.14026 2.15529 -1.89417 -2.72189 -0.70686 1.52686 0.27629 2.33668 -1.75016 -3.11801 -1.05762 1.13873 2.64836 -0.53177 -0.19122 2.91183 2.00939 -1.09613 -0.87489 2.30278 -2.95295 0.14447 -0.03012 3.06730 2.97458 -0.19999 0.04621 -3.12836 -0.04161 3.13499 0.02144 -3.10846 0.96161 -1.14984 3.13981 -0.99144 -3.10289 1.18675 3.03855 0.92710 -1.06644 -1.21250 2.94799 0.86694 0.74847 -1.37422 2.82792 3.00517 0.88248 -1.19857 -0.60221 1.49176 -2.64285 -2.64654 -0.55257 1.59601 1.46159 -2.72762 -0.57905 -0.88843 -2.97575 1.22216 1.02481 -1.06251 3.13541 -3.09766 1.09820 -0.98707 3.14027 -1.05476 1.06437 1.23267 -2.96236 -0.84323 -0.95044 1.13772 -3.02634 3.09914 -1.06079 0.97767 -1.10157 1.02168 3.06015 0.94218 3.06543 -1.17929 -1.26066 2.90897 0.88598 2.90594 0.79239 -1.23060 0.87679 -1.23676 3.02343 -1.41486 1.68555 0.69328 -2.48949 2.72611 -0.45666 3.10377 -0.03964 0.00182 -3.14158 -3.09590 0.03761 0.00533 3.13884 0.00618 3.13516 -3.08423 0.04475 -0.00679 3.13811 3.13661 -0.00168 -0.00734 3.11404 -3.14089 -0.01952 -3.13463 0.00474 0.00368 -3.14013 3.14155 0.00218 0.02000 -3.11937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001799 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.087831e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 1.7569 1.4273 1.4214 1.2152 1.5124 1.4985 1.36 1.4406 1.3904 1.3777 1.3081 1.3812 1.5326 1.5327 1.5357 1.5296 1.5371 1.0978 1.0896 1.5292 1.0952 1.0912 1.0913 1.0882 1.0916 1.0929 1.0935 1.0899 1.0936 1.0882 1.0904 1.5431 1.0925 1.094 1.5117 1.0943 1.0952 1.3999 1.3976 1.3666 1.0752 1.078 1.3923 1.0854 1.3932 1.0849 1.0789 1.3927 1.0826 1.3897 1.0817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 107.7691 110.4184 128.0242 119.6524 127.117 125.1325 106.4657 105.7402 101.7586 107.6801 108.7706 113.6381 113.2589 111.0787 98.888 111.018 112.7593 112.2264 109.9461 111.4263 104.1925 111.1555 108.0837 111.4894 112.6884 109.1202 114.986 106.2419 108.5518 109.2542 110.8568 106.5264 111.2255 111.4934 107.9072 108.7898 108.7027 108.6482 110.8032 109.625 110.7935 108.3938 108.8487 108.3063 109.0724 110.8742 110.6268 108.6843 108.2337 109.2865 112.923 108.7456 110.1705 109.4232 108.5469 106.8508 125.1456 119.1291 115.6895 113.0199 108.5202 109.5203 109.0611 109.9793 106.5202 120.1056 121.8144 118.0396 105.418 121.7512 132.7686 111.7005 121.6192 126.6496 121.4011 119.5866 119.0122 121.4558 119.6069 118.9357 110.6119 121.5354 127.8486 119.0945 120.8659 120.0392 119.1221 120.87 119.9977 119.4523 119.6627 120.8849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -31.559 -151.3084 88.2263 43.443 -76.7581 163.517 8.0401 123.4906 -108.5254 -155.9555 -40.5051 87.4789 15.8254 133.8752 -100.2812 -178.6473 -60.5975 65.2461 151.7443 -30.4628 -10.9587 166.8341 115.1336 -62.8004 -50.1374 131.9286 -169.2042 8.2703 -1.7265 175.7479 170.4426 -11.4439 2.6474 -179.2391 -2.3827 179.6196 1.2266 -178.1 55.0854 -65.8913 179.8857 -56.8151 -177.7918 67.9852 174.0857 53.109 -61.1141 -69.4877 168.8911 49.6563 42.8677 -78.7534 162.0117 172.1687 50.5475 -68.6874 -34.5007 85.4755 -151.4218 -151.6339 -31.6577 91.445 83.7481 -156.2757 -33.1731 -50.8949 -170.4884 70.0326 58.7267 -60.8669 179.6541 -177.4775 62.9289 -56.5501 179.9163 -60.4391 60.9769 70.6179 -169.7375 -48.3215 -54.4604 65.1842 -173.3998 177.5636 -60.7819 56.0122 -63.12 58.5345 175.3285 53.9785 175.633 -67.573 -72.2385 166.6609 50.7527 166.4901 45.3895 -70.5187 50.2256 -70.875 173.2168 -81.0382 96.6039 39.7555 -142.6024 156.2257 -26.1322 177.835 -2.2684 0.1051 -179.9983 -177.3838 2.1491 0.3052 179.8381 0.3561 179.6292 -176.718 2.5551 -0.3891 179.8012 179.7137 -0.096 -0.4208 178.4223 -179.9568 -1.1137 -179.6012 0.271 0.2101 -179.9177 179.998 0.126 1.1445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2517.6544228540 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 -0.0689901468 0.000000 9.106973 0.000000 6.763034 4.441240 0.000000 7.734160 2.281301 2.286724 0.000000 5.851711 4.307736 2.292697 2.371465 0.000000 4.298583 6.199490 4.132097 4.541693 2.223065 0.000000 7.941771 1.427327 3.665960 1.512369 2.990383 4.799531 0.000000 8.962311 2.334322 2.826245 1.498517 3.755587 5.963984 2.472675 0.000000 9.858989 1.421414 4.248008 2.305410 4.634059 6.750850 2.301304 1.535667 0.000000 6.934007 2.390560 4.108845 2.548488 3.155925 4.439557 1.532586 3.624936 3.583995 0.000000 8.506373 2.407139 4.602035 2.543054 3.376994 4.882518 1.532698 3.490478 3.059304 2.527373 0.000000 9.697035 3.661015 3.073009 2.495891 4.253733 6.440765 3.671817 1.529611 2.544615 4.955336 4.278848 0.000000 8.903705 3.058459 3.025298 2.527950 4.492224 6.578095 3.406426 1.537132 2.516260 4.078823 4.728125 2.533831 0.000000 6.782754 2.904373 4.117495 3.081278 3.861936 5.129047 2.582080 3.788806 3.954298 1.529195 3.919378 5.243142 3.626378 0.000000 6.718685 3.579082 1.215180 1.360033 1.440642 3.595563 2.582826 2.472210 3.617455 3.101731 3.425237 3.029355 3.107098 3.470509 0.000000 6.066711 4.351376 5.176263 4.499912 4.702921 5.372525 3.950935 5.303048 5.481828 2.560836 5.085710 6.725556 5.006611 1.543125 4.623835 0.000000 4.555893 5.318690 5.007896 4.858783 4.312337 4.431615 4.564426 5.890898 6.349176 3.190025 5.555744 7.148504 5.666994 2.547742 4.561944 1.511718 0.000000 6.473066 4.833142 3.405807 3.117958 1.390405 2.259334 3.471901 4.466998 5.116912 3.851116 3.212608 4.718049 5.503725 4.901728 2.534989 5.731318 5.347242 0.000000 4.480545 5.318150 2.973831 3.547752 1.377699 1.308133 3.999987 4.905530 5.813946 3.657724 4.452094 5.487366 5.360515 4.117135 2.501571 4.517210 3.702230 2.217471 0.000000 4.018549 6.051784 4.760114 5.223884 4.542615 4.618182 5.312863 6.131226 6.866564 4.157099 6.428527 7.255606 5.679908 3.299315 4.657467 2.523527 1.399940 5.734999 3.765180 0.000000 4.019412 5.882881 5.604472 5.362549 4.346070 3.868747 4.916910 6.604448 6.988806 3.525006 5.560223 7.779667 6.652022 3.456737 5.000422 2.542867 1.397602 5.089000 3.553610 2.398460 0.000000 5.643033 5.948576 4.318066 4.332268 2.193468 1.381239 4.532677 5.741265 6.390063 4.537628 4.227965 6.042175 6.649253 5.541643 3.592956 6.051031 5.371781 1.366644 2.144608 5.735644 4.811764 0.000000 2.726254 7.141644 5.159071 6.002281 4.806252 4.320456 6.230720 7.013784 7.887390 5.151617 7.192288 7.964443 6.655684 4.538747 5.176065 3.813659 2.435039 5.888272 3.714107 1.392296 2.782717 5.615267 0.000000 2.726646 6.993971 5.947392 6.118700 4.611664 3.491160 5.888801 7.429509 7.990450 4.648263 6.415198 8.442807 7.505561 4.653599 5.482895 3.827357 2.434475 5.247071 3.489442 2.783146 1.393242 4.649773 2.420277 0.000000 1.756907 7.547806 5.735180 6.400636 4.828971 3.745276 6.472163 7.606032 8.389237 5.344000 7.173812 8.521115 7.497257 5.085362 5.556438 4.309985 2.798993 5.646289 3.566969 2.400781 2.399363 5.079172 1.392679 1.389694 0.000000 10.425159 2.086147 4.750640 2.775421 4.902023 6.979199 2.708360 2.190594 1.097834 4.163673 2.892410 2.630304 3.449106 4.820127 4.045008 6.327742 7.122220 5.093923 6.187601 7.699106 7.608686 6.404609 8.642203 8.555901 9.025218 0.000000 10.625839 2.041856 4.979213 3.256019 5.619499 7.740253 3.231015 2.199172 1.089611 4.312958 4.048261 3.084039 2.611274 4.404417 4.507732 5.882436 6.902806 6.184564 6.741103 7.379369 7.671662 7.447926 8.488909 8.742572 9.102773 1.782171 0.000000 7.511864 2.636393 5.186552 3.451976 4.079466 5.125783 2.118302 4.402662 4.007092 1.095199 2.656744 5.744061 4.899534 2.154633 4.140802 2.822627 3.640039 4.547438 4.531244 4.814684 3.786838 5.135457 5.836304 5.011626 5.904773 4.481617 4.642975 0.000000 6.046838 3.329310 3.988107 2.845386 2.535805 3.425241 2.145625 4.182840 4.381539 1.091203 2.756062 5.339466 4.708582 2.171948 2.958702 2.774746 2.855855 3.168476 2.788638 3.812456 2.851577 3.616450 4.571356 3.794824 4.550053 4.847393 5.219045 1.752166 0.000000 9.244841 2.756066 4.689455 2.696147 3.731689 5.390381 2.179745 3.343053 2.891243 3.479609 1.091321 3.772331 4.775971 4.747281 3.614903 6.029663 6.488754 3.394165 4.971799 7.247049 6.541897 4.558255 7.968939 7.321534 7.991150 2.371812 3.896164 3.696865 3.716214 0.000000 7.821981 3.354426 4.647933 2.966627 2.938880 4.049652 2.180700 4.187277 4.033318 2.719064 1.088171 4.873685 5.384639 4.202867 3.443567 5.157268 5.348770 2.493235 3.859749 6.226497 5.112826 3.303412 6.815798 5.800194 6.612510 3.886083 5.058104 2.887424 2.502979 1.772035 0.000000 9.108010 2.550602 5.590844 3.440025 4.362221 5.682878 2.137653 4.208377 3.421896 2.810387 1.091579 5.099157 5.344655 4.187432 4.419970 5.235229 5.882713 4.187835 5.316508 6.911276 5.841506 5.060180 7.763577 6.815081 7.707877 3.225968 4.241093 2.496558 3.201569 1.773838 1.770675 0.000000 9.900590 3.834409 3.526865 2.688091 4.184370 6.288492 3.679225 2.172938 2.792860 5.092244 3.877974 1.092922 3.486997 5.675057 3.239623 7.152881 7.521253 4.317389 5.514080 7.747035 7.976664 5.667175 8.389169 8.597004 8.784642 2.461019 3.511488 5.795890 5.381135 3.159041 4.412932 4.720722 0.000000 10.690371 4.118176 4.014443 3.433030 5.334324 7.528920 4.448380 2.158504 2.792042 5.748773 5.058595 1.093542 2.794765 5.920197 4.069652 7.424492 7.976497 5.795715 6.551271 8.066170 8.694507 7.128245 8.843468 9.419460 9.480795 2.832124 2.962567 6.462937 6.254459 4.486406 5.770256 5.752638 1.773293 0.000000 9.258538 4.450447 2.509933 2.836125 4.099170 6.184254 4.244035 2.170572 3.491878 5.350595 4.928001 1.089940 2.760285 5.515025 2.864357 6.900276 7.130637 4.669662 5.203625 7.042109 7.779269 5.902508 7.609575 8.296119 8.210182 3.681552 4.019489 6.260571 5.581144 4.501394 5.347814 5.849162 1.775428 1.769900 0.000000 9.937977 3.664493 3.905844 3.457765 5.506094 7.626412 4.275657 2.158117 2.830256 5.051720 5.496651 2.720919 1.093648 4.575155 4.094046 5.932223 6.680545 6.444162 6.417506 6.657566 7.708568 7.639843 7.647397 8.582024 8.544748 3.668724 2.548341 5.783112 5.749571 5.407708 6.248652 6.042033 3.743283 2.533462 3.013367 0.000000 8.293554 3.907655 2.394877 2.798214 4.257076 6.224286 3.931831 2.176929 3.464487 4.426642 5.257467 2.831003 1.088211 3.865405 2.868508 5.085691 5.487693 5.393199 4.960576 5.251612 6.499560 6.439581 6.083487 7.193376 6.999471 4.315386 3.681288 5.376933 4.852677 5.335183 5.740822 5.995681 3.811438 3.228869 2.620271 1.772792 0.000000 8.688706 2.747374 3.579126 2.799564 4.705213 6.656410 3.242359 2.175499 2.672986 3.585943 4.700365 3.479461 1.090445 2.861466 3.473051 4.181184 5.038252 5.782210 5.433137 5.165008 6.107150 6.837365 6.293588 7.090960 7.161121 3.746581 2.654668 4.306059 4.348328 4.962325 5.374462 5.157791 4.321064 3.753682 3.789219 1.769584 1.776835 0.000000 7.824627 2.577741 4.698645 3.424270 4.716693 6.161011 2.825957 3.738177 3.613760 2.146118 4.193501 5.262367 3.421609 1.092516 4.105316 2.167045 3.467442 5.703273 5.131752 4.166275 4.427356 6.469224 5.479716 5.681263 6.111048 4.562024 3.817570 2.459008 3.059626 4.935612 4.710261 4.295212 5.766642 5.763324 5.673665 4.193500 3.898469 2.469111 0.000000 6.499584 3.218044 3.233535 2.727556 3.463033 4.887079 2.812695 3.351878 3.927722 2.165430 4.256913 4.701946 2.976049 1.094033 2.838794 2.156880 2.706808 4.689932 3.709727 2.988079 3.758287 5.383070 4.150471 4.737479 4.886576 4.843178 4.391311 3.063021 2.561664 4.930023 4.508998 4.752356 5.257727 5.403650 4.795318 3.987824 2.967880 2.368351 1.755978 0.000000 6.514830 4.891169 5.657031 5.149388 5.548413 6.282512 4.726854 5.722053 5.922359 3.476562 5.981839 7.160669 5.139566 2.156765 5.283929 1.094347 2.136217 6.672351 5.346518 2.687407 3.350035 7.029880 4.049816 4.522744 4.787161 6.865706 6.150900 3.727211 3.812894 6.872608 6.152543 6.110893 7.716805 7.756323 7.304120 5.955637 5.187178 4.217891 2.391101 2.541497 0.000000 6.543400 4.545068 6.035870 5.058942 5.272705 5.796162 4.204378 5.902140 5.829995 2.735505 5.116603 7.356442 5.762167 2.170249 5.333478 1.095158 2.148491 6.115385 5.119519 3.392035 2.674595 6.371074 4.562918 4.054864 4.812654 6.590489 6.222211 2.556075 2.979422 6.137016 5.172357 5.051539 7.683905 8.043304 7.644542 6.654201 5.977482 4.897796 2.565415 3.059709 1.754581 0.000000 7.548027 4.653167 3.733137 3.082862 2.159339 3.317211 3.429286 4.242343 4.745514 4.185914 2.868801 4.283995 5.495417 5.344579 2.839130 6.357055 6.171765 1.075219 3.240046 6.618533 5.978936 2.240408 6.877820 6.251106 6.693882 4.510571 5.829117 4.796815 3.720305 2.724579 2.302894 3.864841 3.672432 5.308866 4.377221 6.327898 5.522676 5.876642 5.996635 5.173499 7.285317 6.691395 0.000000 3.928523 5.546182 2.976173 3.861565 2.148803 2.134660 4.365762 5.080828 6.072398 3.803867 5.105415 5.781761 5.220195 3.850284 2.791805 4.047547 3.081042 3.244952 1.077990 2.836782 3.191579 3.197916 2.740482 3.102482 2.871245 6.609695 6.891879 4.724708 3.047066 5.688983 4.647369 5.915266 6.000062 6.788837 5.424588 6.279367 4.698380 5.195363 4.884011 3.307653 4.732115 4.797702 4.219013 0.000000 4.866833 6.009368 4.677966 5.250017 4.958480 5.391545 5.474578 5.913089 6.701520 4.455923 6.757380 7.042534 5.206382 3.307559 4.757205 2.718927 2.153670 6.259433 4.374836 1.085372 3.385824 6.440756 2.140639 3.868476 3.380934 7.623786 7.082993 5.168067 4.339491 7.507536 6.710077 7.250776 7.669687 7.750136 6.803525 6.092938 4.729141 4.660357 3.976466 2.809206 2.513250 3.722140 7.061122 3.407188 0.000000 4.866893 5.700990 6.124512 5.492798 4.630380 4.203778 4.766246 6.762029 6.922927 3.341783 5.199274 7.978841 6.966466 3.583594 5.341654 2.752097 2.151415 5.162358 4.043512 3.385913 1.084922 4.902098 3.867590 2.140292 3.378176 7.458600 7.617545 3.301352 2.715328 6.241481 4.735627 5.307352 8.077856 8.880975 8.111528 8.006981 6.969512 6.379976 4.452880 4.144828 3.671621 2.466007 5.951623 3.926447 4.288820 0.000000 6.098224 6.770852 5.337079 5.275068 3.249298 2.151908 5.368303 6.660931 7.213918 5.397764 4.815943 6.871471 7.655801 6.499152 4.616994 6.947572 6.240171 2.200264 3.168134 6.657673 5.513755 1.078904 6.444512 5.234226 5.741905 7.112237 8.290547 5.863427 4.468554 5.077449 3.805841 5.552989 6.376280 7.941382 6.759547 8.624050 7.477903 7.856326 7.413008 6.415179 7.958505 7.166259 2.759704 4.184220 7.423717 5.493938 0.000000 2.860564 7.851553 5.384181 6.565395 5.380675 4.927860 6.983173 7.458774 8.467082 6.021678 8.003981 8.297082 6.971070 5.310738 5.632175 4.680736 3.417465 6.503120 4.294674 2.158036 3.865303 6.242980 1.082607 3.398226 2.149675 9.246772 9.027463 6.779763 5.484400 8.706690 7.653700 8.642154 8.790686 9.138806 7.820536 7.900176 6.264390 6.692139 6.191665 4.761641 4.758793 5.509637 7.484396 3.265977 2.474189 4.950153 7.073506 0.000000 2.861546 7.600384 6.654366 6.737218 5.050762 3.557218 6.422072 8.125784 8.622830 5.235161 6.717144 9.079601 8.349293 5.476769 6.107802 4.698983 3.415530 5.423457 3.927533 3.864649 2.158176 4.606061 3.397490 1.081698 2.145797 9.088368 9.434231 5.479160 4.296186 7.616490 5.973093 7.070904 9.121353 10.090837 8.955283 9.436923 8.071262 7.970546 6.499360 5.640543 5.462523 4.754523 6.416632 3.780690 4.949932 2.473325 4.977953 4.286503 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3712729 0.1388216 0.1260676 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= 1.08D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.23D-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= 724 723 723 724 724 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.75351104806 -1513.75351104831 -0.000000000243 -1513.75351105 2 1.508151563096e+03 -8.580343976664e+03 3.040853469812e+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 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. 15149 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= 820000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.59% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 2.50D+02 5.72D+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= 6.62D+01 1.32D+00. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 5.98D-01 5.49D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.04D-03 3.87D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 7.88D-06 1.77D-04. 135 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 1.33D-08 8.45D-06. 39 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.67D-11 3.92D-07. 4 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.84D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 913 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.069 -32.083 227.766 -4.199 -9.640 227.148 404.245 -60.702 346.927 -12.480 -18.819 390.586 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT199598.800S Mon Nov 29 16:37:22 2021 2.24226447e+00 -8.97294206e-01 -7.89042094e-01 2.94069174e+02 -3.20829671e+01 2.27765687e+02 -4.19923177e+00 -9.63999631e+00 2.27147634e+02 -0.0016 -0.0011 0.0006 0.6848 1.2481 4.5615 18.3947 41.0549 41.2267 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 29-Nov-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 geom=checkguess=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/gas/CONF11/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxpoconazole CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 2517.6544228540 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 -0.0689901468 0.000000 9.106973 0.000000 6.763034 4.441240 0.000000 7.734160 2.281301 2.286724 0.000000 5.851711 4.307736 2.292697 2.371465 0.000000 4.298583 6.199490 4.132097 4.541693 2.223065 0.000000 7.941771 1.427327 3.665960 1.512369 2.990383 4.799531 0.000000 8.962311 2.334322 2.826245 1.498517 3.755587 5.963984 2.472675 0.000000 9.858989 1.421414 4.248008 2.305410 4.634059 6.750850 2.301304 1.535667 0.000000 6.934007 2.390560 4.108845 2.548488 3.155925 4.439557 1.532586 3.624936 3.583995 0.000000 8.506373 2.407139 4.602035 2.543054 3.376994 4.882518 1.532698 3.490478 3.059304 2.527373 0.000000 9.697035 3.661015 3.073009 2.495891 4.253733 6.440765 3.671817 1.529611 2.544615 4.955336 4.278848 0.000000 8.903705 3.058459 3.025298 2.527950 4.492224 6.578095 3.406426 1.537132 2.516260 4.078823 4.728125 2.533831 0.000000 6.782754 2.904373 4.117495 3.081278 3.861936 5.129047 2.582080 3.788806 3.954298 1.529195 3.919378 5.243142 3.626378 0.000000 6.718685 3.579082 1.215180 1.360033 1.440642 3.595563 2.582826 2.472210 3.617455 3.101731 3.425237 3.029355 3.107098 3.470509 0.000000 6.066711 4.351376 5.176263 4.499912 4.702921 5.372525 3.950935 5.303048 5.481828 2.560836 5.085710 6.725556 5.006611 1.543125 4.623835 0.000000 4.555893 5.318690 5.007896 4.858783 4.312337 4.431615 4.564426 5.890898 6.349176 3.190025 5.555744 7.148504 5.666994 2.547742 4.561944 1.511718 0.000000 6.473066 4.833142 3.405807 3.117958 1.390405 2.259334 3.471901 4.466998 5.116912 3.851116 3.212608 4.718049 5.503725 4.901728 2.534989 5.731318 5.347242 0.000000 4.480545 5.318150 2.973831 3.547752 1.377699 1.308133 3.999987 4.905530 5.813946 3.657724 4.452094 5.487366 5.360515 4.117135 2.501571 4.517210 3.702230 2.217471 0.000000 4.018549 6.051784 4.760114 5.223884 4.542615 4.618182 5.312863 6.131226 6.866564 4.157099 6.428527 7.255606 5.679908 3.299315 4.657467 2.523527 1.399940 5.734999 3.765180 0.000000 4.019412 5.882881 5.604472 5.362549 4.346070 3.868747 4.916910 6.604448 6.988806 3.525006 5.560223 7.779667 6.652022 3.456737 5.000422 2.542867 1.397602 5.089000 3.553610 2.398460 0.000000 5.643033 5.948576 4.318066 4.332268 2.193468 1.381239 4.532677 5.741265 6.390063 4.537628 4.227965 6.042175 6.649253 5.541643 3.592956 6.051031 5.371781 1.366644 2.144608 5.735644 4.811764 0.000000 2.726254 7.141644 5.159071 6.002281 4.806252 4.320456 6.230720 7.013784 7.887390 5.151617 7.192288 7.964443 6.655684 4.538747 5.176065 3.813659 2.435039 5.888272 3.714107 1.392296 2.782717 5.615267 0.000000 2.726646 6.993971 5.947392 6.118700 4.611664 3.491160 5.888801 7.429509 7.990450 4.648263 6.415198 8.442807 7.505561 4.653599 5.482895 3.827357 2.434475 5.247071 3.489442 2.783146 1.393242 4.649773 2.420277 0.000000 1.756907 7.547806 5.735180 6.400636 4.828971 3.745276 6.472163 7.606032 8.389237 5.344000 7.173812 8.521115 7.497257 5.085362 5.556438 4.309985 2.798993 5.646289 3.566969 2.400781 2.399363 5.079172 1.392679 1.389694 0.000000 10.425159 2.086147 4.750640 2.775421 4.902023 6.979199 2.708360 2.190594 1.097834 4.163673 2.892410 2.630304 3.449106 4.820127 4.045008 6.327742 7.122220 5.093923 6.187601 7.699106 7.608686 6.404609 8.642203 8.555901 9.025218 0.000000 10.625839 2.041856 4.979213 3.256019 5.619499 7.740253 3.231015 2.199172 1.089611 4.312958 4.048261 3.084039 2.611274 4.404417 4.507732 5.882436 6.902806 6.184564 6.741103 7.379369 7.671662 7.447926 8.488909 8.742572 9.102773 1.782171 0.000000 7.511864 2.636393 5.186552 3.451976 4.079466 5.125783 2.118302 4.402662 4.007092 1.095199 2.656744 5.744061 4.899534 2.154633 4.140802 2.822627 3.640039 4.547438 4.531244 4.814684 3.786838 5.135457 5.836304 5.011626 5.904773 4.481617 4.642975 0.000000 6.046838 3.329310 3.988107 2.845386 2.535805 3.425241 2.145625 4.182840 4.381539 1.091203 2.756062 5.339466 4.708582 2.171948 2.958702 2.774746 2.855855 3.168476 2.788638 3.812456 2.851577 3.616450 4.571356 3.794824 4.550053 4.847393 5.219045 1.752166 0.000000 9.244841 2.756066 4.689455 2.696147 3.731689 5.390381 2.179745 3.343053 2.891243 3.479609 1.091321 3.772331 4.775971 4.747281 3.614903 6.029663 6.488754 3.394165 4.971799 7.247049 6.541897 4.558255 7.968939 7.321534 7.991150 2.371812 3.896164 3.696865 3.716214 0.000000 7.821981 3.354426 4.647933 2.966627 2.938880 4.049652 2.180700 4.187277 4.033318 2.719064 1.088171 4.873685 5.384639 4.202867 3.443567 5.157268 5.348770 2.493235 3.859749 6.226497 5.112826 3.303412 6.815798 5.800194 6.612510 3.886083 5.058104 2.887424 2.502979 1.772035 0.000000 9.108010 2.550602 5.590844 3.440025 4.362221 5.682878 2.137653 4.208377 3.421896 2.810387 1.091579 5.099157 5.344655 4.187432 4.419970 5.235229 5.882713 4.187835 5.316508 6.911276 5.841506 5.060180 7.763577 6.815081 7.707877 3.225968 4.241093 2.496558 3.201569 1.773838 1.770675 0.000000 9.900590 3.834409 3.526865 2.688091 4.184370 6.288492 3.679225 2.172938 2.792860 5.092244 3.877974 1.092922 3.486997 5.675057 3.239623 7.152881 7.521253 4.317389 5.514080 7.747035 7.976664 5.667175 8.389169 8.597004 8.784642 2.461019 3.511488 5.795890 5.381135 3.159041 4.412932 4.720722 0.000000 10.690371 4.118176 4.014443 3.433030 5.334324 7.528920 4.448380 2.158504 2.792042 5.748773 5.058595 1.093542 2.794765 5.920197 4.069652 7.424492 7.976497 5.795715 6.551271 8.066170 8.694507 7.128245 8.843468 9.419460 9.480795 2.832124 2.962567 6.462937 6.254459 4.486406 5.770256 5.752638 1.773293 0.000000 9.258538 4.450447 2.509933 2.836125 4.099170 6.184254 4.244035 2.170572 3.491878 5.350595 4.928001 1.089940 2.760285 5.515025 2.864357 6.900276 7.130637 4.669662 5.203625 7.042109 7.779269 5.902508 7.609575 8.296119 8.210182 3.681552 4.019489 6.260571 5.581144 4.501394 5.347814 5.849162 1.775428 1.769900 0.000000 9.937977 3.664493 3.905844 3.457765 5.506094 7.626412 4.275657 2.158117 2.830256 5.051720 5.496651 2.720919 1.093648 4.575155 4.094046 5.932223 6.680545 6.444162 6.417506 6.657566 7.708568 7.639843 7.647397 8.582024 8.544748 3.668724 2.548341 5.783112 5.749571 5.407708 6.248652 6.042033 3.743283 2.533462 3.013367 0.000000 8.293554 3.907655 2.394877 2.798214 4.257076 6.224286 3.931831 2.176929 3.464487 4.426642 5.257467 2.831003 1.088211 3.865405 2.868508 5.085691 5.487693 5.393199 4.960576 5.251612 6.499560 6.439581 6.083487 7.193376 6.999471 4.315386 3.681288 5.376933 4.852677 5.335183 5.740822 5.995681 3.811438 3.228869 2.620271 1.772792 0.000000 8.688706 2.747374 3.579126 2.799564 4.705213 6.656410 3.242359 2.175499 2.672986 3.585943 4.700365 3.479461 1.090445 2.861466 3.473051 4.181184 5.038252 5.782210 5.433137 5.165008 6.107150 6.837365 6.293588 7.090960 7.161121 3.746581 2.654668 4.306059 4.348328 4.962325 5.374462 5.157791 4.321064 3.753682 3.789219 1.769584 1.776835 0.000000 7.824627 2.577741 4.698645 3.424270 4.716693 6.161011 2.825957 3.738177 3.613760 2.146118 4.193501 5.262367 3.421609 1.092516 4.105316 2.167045 3.467442 5.703273 5.131752 4.166275 4.427356 6.469224 5.479716 5.681263 6.111048 4.562024 3.817570 2.459008 3.059626 4.935612 4.710261 4.295212 5.766642 5.763324 5.673665 4.193500 3.898469 2.469111 0.000000 6.499584 3.218044 3.233535 2.727556 3.463033 4.887079 2.812695 3.351878 3.927722 2.165430 4.256913 4.701946 2.976049 1.094033 2.838794 2.156880 2.706808 4.689932 3.709727 2.988079 3.758287 5.383070 4.150471 4.737479 4.886576 4.843178 4.391311 3.063021 2.561664 4.930023 4.508998 4.752356 5.257727 5.403650 4.795318 3.987824 2.967880 2.368351 1.755978 0.000000 6.514830 4.891169 5.657031 5.149388 5.548413 6.282512 4.726854 5.722053 5.922359 3.476562 5.981839 7.160669 5.139566 2.156765 5.283929 1.094347 2.136217 6.672351 5.346518 2.687407 3.350035 7.029880 4.049816 4.522744 4.787161 6.865706 6.150900 3.727211 3.812894 6.872608 6.152543 6.110893 7.716805 7.756323 7.304120 5.955637 5.187178 4.217891 2.391101 2.541497 0.000000 6.543400 4.545068 6.035870 5.058942 5.272705 5.796162 4.204378 5.902140 5.829995 2.735505 5.116603 7.356442 5.762167 2.170249 5.333478 1.095158 2.148491 6.115385 5.119519 3.392035 2.674595 6.371074 4.562918 4.054864 4.812654 6.590489 6.222211 2.556075 2.979422 6.137016 5.172357 5.051539 7.683905 8.043304 7.644542 6.654201 5.977482 4.897796 2.565415 3.059709 1.754581 0.000000 7.548027 4.653167 3.733137 3.082862 2.159339 3.317211 3.429286 4.242343 4.745514 4.185914 2.868801 4.283995 5.495417 5.344579 2.839130 6.357055 6.171765 1.075219 3.240046 6.618533 5.978936 2.240408 6.877820 6.251106 6.693882 4.510571 5.829117 4.796815 3.720305 2.724579 2.302894 3.864841 3.672432 5.308866 4.377221 6.327898 5.522676 5.876642 5.996635 5.173499 7.285317 6.691395 0.000000 3.928523 5.546182 2.976173 3.861565 2.148803 2.134660 4.365762 5.080828 6.072398 3.803867 5.105415 5.781761 5.220195 3.850284 2.791805 4.047547 3.081042 3.244952 1.077990 2.836782 3.191579 3.197916 2.740482 3.102482 2.871245 6.609695 6.891879 4.724708 3.047066 5.688983 4.647369 5.915266 6.000062 6.788837 5.424588 6.279367 4.698380 5.195363 4.884011 3.307653 4.732115 4.797702 4.219013 0.000000 4.866833 6.009368 4.677966 5.250017 4.958480 5.391545 5.474578 5.913089 6.701520 4.455923 6.757380 7.042534 5.206382 3.307559 4.757205 2.718927 2.153670 6.259433 4.374836 1.085372 3.385824 6.440756 2.140639 3.868476 3.380934 7.623786 7.082993 5.168067 4.339491 7.507536 6.710077 7.250776 7.669687 7.750136 6.803525 6.092938 4.729141 4.660357 3.976466 2.809206 2.513250 3.722140 7.061122 3.407188 0.000000 4.866893 5.700990 6.124512 5.492798 4.630380 4.203778 4.766246 6.762029 6.922927 3.341783 5.199274 7.978841 6.966466 3.583594 5.341654 2.752097 2.151415 5.162358 4.043512 3.385913 1.084922 4.902098 3.867590 2.140292 3.378176 7.458600 7.617545 3.301352 2.715328 6.241481 4.735627 5.307352 8.077856 8.880975 8.111528 8.006981 6.969512 6.379976 4.452880 4.144828 3.671621 2.466007 5.951623 3.926447 4.288820 0.000000 6.098224 6.770852 5.337079 5.275068 3.249298 2.151908 5.368303 6.660931 7.213918 5.397764 4.815943 6.871471 7.655801 6.499152 4.616994 6.947572 6.240171 2.200264 3.168134 6.657673 5.513755 1.078904 6.444512 5.234226 5.741905 7.112237 8.290547 5.863427 4.468554 5.077449 3.805841 5.552989 6.376280 7.941382 6.759547 8.624050 7.477903 7.856326 7.413008 6.415179 7.958505 7.166259 2.759704 4.184220 7.423717 5.493938 0.000000 2.860564 7.851553 5.384181 6.565395 5.380675 4.927860 6.983173 7.458774 8.467082 6.021678 8.003981 8.297082 6.971070 5.310738 5.632175 4.680736 3.417465 6.503120 4.294674 2.158036 3.865303 6.242980 1.082607 3.398226 2.149675 9.246772 9.027463 6.779763 5.484400 8.706690 7.653700 8.642154 8.790686 9.138806 7.820536 7.900176 6.264390 6.692139 6.191665 4.761641 4.758793 5.509637 7.484396 3.265977 2.474189 4.950153 7.073506 0.000000 2.861546 7.600384 6.654366 6.737218 5.050762 3.557218 6.422072 8.125784 8.622830 5.235161 6.717144 9.079601 8.349293 5.476769 6.107802 4.698983 3.415530 5.423457 3.927533 3.864649 2.158176 4.606061 3.397490 1.081698 2.145797 9.088368 9.434231 5.479160 4.296186 7.616490 5.973093 7.070904 9.121353 10.090837 8.955283 9.436923 8.071262 7.970546 6.499360 5.640543 5.462523 4.754523 6.416632 3.780690 4.949932 2.473325 4.977953 4.286503 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3712729 0.1388216 0.1260676 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= 1.08D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.23D-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= 724 723 723 724 724 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.75351104815 -1513.75351105 1 1.508151563106e+03 -8.580343975509e+03 3.040853468648e+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. PT1194.300S Mon Nov 29 16:38:18 2021 GINC-CIBELES2-320 PAULAPLA 29-Nov-2021 0 Wavefunction oxpoconazole CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.753511 RMSD=2.063e-09 Dipole=2.1835391,1.0347405,0.7854565 Quadrupole=-0.8822354,-2.4002393,3.2824747,-5.7394529,-0.3560555,-5.4881635 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.2353576573 -0.8148881325 -1.0313288294 0 3.3444737118 1.439578306 1.0279980375 0 1.4554596353 -1.3720846244 -1.8444206772 0 2.4210088407 -0.352572472 -0.039588669 0 0.4302465001 -1.6204259015 0.1911935373 0 -1.6147862185 -2.271646274 0.7706526362 0 2.2723866347 0.5117717249 1.1925149094 0 3.6871553634 -0.0140027357 -0.7660843322 0 4.3972921471 0.7696902063 0.347380129 0 0.9657107714 1.3118759367 1.227893093 0 2.4828935117 -0.2581799747 2.5009588082 0 4.4496531494 -1.280462906 -1.1590053098 0 3.4502834178 0.8982977847 -1.980322548 0 0.7351294103 2.2258131308 0.023738472 0 1.4671808897 -1.096809675 -0.6608879468 0 -0.6197130139 2.9624182801 0.078971713 0 -1.79837634 2.0524848758 -0.1819218222 0 0.5811333136 -2.5199682737 1.2406134157 0 -0.9211702354 -1.5424213201 -0.0650145812 0 -2.149323904 1.7169445082 -1.4949644081 0 -2.5358550646 1.4847775702 0.8607315183 0 -0.6873927661 -2.8992835018 1.5792528663 0 -3.2016984174 0.8461407269 -1.7645896519 0 -3.5870515756 0.6047024424 0.6125829361 0 -3.9123964708 0.2933155796 -0.7021174587 0 4.9440400174 0.1004048153 1.0244058885 0 5.0826265843 1.522914533 -0.0402041878 0 1.0021468987 1.9178250488 2.1394621932 0 0.1351438688 0.6150051703 1.3513948394 0 3.336741843 -0.9339812336 2.4287319361 0 1.6006975483 -0.8355688448 2.7701586179 0 2.6782383438 0.4694466215 3.2908606721 0 4.5734900893 -1.9419034077 -0.2978204647 0 5.4414531313 -1.0110193908 -1.5325928604 0 3.9228575393 -1.8210074766 -1.9453053709 0 4.4092894547 1.1074996459 -2.4626178148 0 2.793674799 0.4186169476 -2.7034929775 0 3.0111411908 1.8464666871 -1.6685549088 0 1.5449867473 2.9576978036 -0.0217199255 0 0.77875277 1.6465528265 -0.90333357 0 -0.6120576145 3.7608230054 -0.6694178526 0 -0.7317599242 3.4498835263 1.0532375466 0 1.5514149182 -2.8164218662 1.5966542514 0 -1.3123140887 -0.9157054082 -0.8500593886 0 -1.5933496724 2.1433447719 -2.3238839284 0 -2.2839940735 1.7252103829 1.8882596333 0 -0.9875949763 -3.5937102613 2.3484634655 0 -3.4677177124 0.5950950369 -2.7835335715 0 -4.1352496563 0.1511270578 1.427333973 Gaussian 16 29-Nov-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 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/gas/CONF11/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum oxpoconazole CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 2517.6544228540 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 -0.0689901468 0.000000 9.106973 0.000000 6.763034 4.441240 0.000000 7.734160 2.281301 2.286724 0.000000 5.851711 4.307736 2.292697 2.371465 0.000000 4.298583 6.199490 4.132097 4.541693 2.223065 0.000000 7.941771 1.427327 3.665960 1.512369 2.990383 4.799531 0.000000 8.962311 2.334322 2.826245 1.498517 3.755587 5.963984 2.472675 0.000000 9.858989 1.421414 4.248008 2.305410 4.634059 6.750850 2.301304 1.535667 0.000000 6.934007 2.390560 4.108845 2.548488 3.155925 4.439557 1.532586 3.624936 3.583995 0.000000 8.506373 2.407139 4.602035 2.543054 3.376994 4.882518 1.532698 3.490478 3.059304 2.527373 0.000000 9.697035 3.661015 3.073009 2.495891 4.253733 6.440765 3.671817 1.529611 2.544615 4.955336 4.278848 0.000000 8.903705 3.058459 3.025298 2.527950 4.492224 6.578095 3.406426 1.537132 2.516260 4.078823 4.728125 2.533831 0.000000 6.782754 2.904373 4.117495 3.081278 3.861936 5.129047 2.582080 3.788806 3.954298 1.529195 3.919378 5.243142 3.626378 0.000000 6.718685 3.579082 1.215180 1.360033 1.440642 3.595563 2.582826 2.472210 3.617455 3.101731 3.425237 3.029355 3.107098 3.470509 0.000000 6.066711 4.351376 5.176263 4.499912 4.702921 5.372525 3.950935 5.303048 5.481828 2.560836 5.085710 6.725556 5.006611 1.543125 4.623835 0.000000 4.555893 5.318690 5.007896 4.858783 4.312337 4.431615 4.564426 5.890898 6.349176 3.190025 5.555744 7.148504 5.666994 2.547742 4.561944 1.511718 0.000000 6.473066 4.833142 3.405807 3.117958 1.390405 2.259334 3.471901 4.466998 5.116912 3.851116 3.212608 4.718049 5.503725 4.901728 2.534989 5.731318 5.347242 0.000000 4.480545 5.318150 2.973831 3.547752 1.377699 1.308133 3.999987 4.905530 5.813946 3.657724 4.452094 5.487366 5.360515 4.117135 2.501571 4.517210 3.702230 2.217471 0.000000 4.018549 6.051784 4.760114 5.223884 4.542615 4.618182 5.312863 6.131226 6.866564 4.157099 6.428527 7.255606 5.679908 3.299315 4.657467 2.523527 1.399940 5.734999 3.765180 0.000000 4.019412 5.882881 5.604472 5.362549 4.346070 3.868747 4.916910 6.604448 6.988806 3.525006 5.560223 7.779667 6.652022 3.456737 5.000422 2.542867 1.397602 5.089000 3.553610 2.398460 0.000000 5.643033 5.948576 4.318066 4.332268 2.193468 1.381239 4.532677 5.741265 6.390063 4.537628 4.227965 6.042175 6.649253 5.541643 3.592956 6.051031 5.371781 1.366644 2.144608 5.735644 4.811764 0.000000 2.726254 7.141644 5.159071 6.002281 4.806252 4.320456 6.230720 7.013784 7.887390 5.151617 7.192288 7.964443 6.655684 4.538747 5.176065 3.813659 2.435039 5.888272 3.714107 1.392296 2.782717 5.615267 0.000000 2.726646 6.993971 5.947392 6.118700 4.611664 3.491160 5.888801 7.429509 7.990450 4.648263 6.415198 8.442807 7.505561 4.653599 5.482895 3.827357 2.434475 5.247071 3.489442 2.783146 1.393242 4.649773 2.420277 0.000000 1.756907 7.547806 5.735180 6.400636 4.828971 3.745276 6.472163 7.606032 8.389237 5.344000 7.173812 8.521115 7.497257 5.085362 5.556438 4.309985 2.798993 5.646289 3.566969 2.400781 2.399363 5.079172 1.392679 1.389694 0.000000 10.425159 2.086147 4.750640 2.775421 4.902023 6.979199 2.708360 2.190594 1.097834 4.163673 2.892410 2.630304 3.449106 4.820127 4.045008 6.327742 7.122220 5.093923 6.187601 7.699106 7.608686 6.404609 8.642203 8.555901 9.025218 0.000000 10.625839 2.041856 4.979213 3.256019 5.619499 7.740253 3.231015 2.199172 1.089611 4.312958 4.048261 3.084039 2.611274 4.404417 4.507732 5.882436 6.902806 6.184564 6.741103 7.379369 7.671662 7.447926 8.488909 8.742572 9.102773 1.782171 0.000000 7.511864 2.636393 5.186552 3.451976 4.079466 5.125783 2.118302 4.402662 4.007092 1.095199 2.656744 5.744061 4.899534 2.154633 4.140802 2.822627 3.640039 4.547438 4.531244 4.814684 3.786838 5.135457 5.836304 5.011626 5.904773 4.481617 4.642975 0.000000 6.046838 3.329310 3.988107 2.845386 2.535805 3.425241 2.145625 4.182840 4.381539 1.091203 2.756062 5.339466 4.708582 2.171948 2.958702 2.774746 2.855855 3.168476 2.788638 3.812456 2.851577 3.616450 4.571356 3.794824 4.550053 4.847393 5.219045 1.752166 0.000000 9.244841 2.756066 4.689455 2.696147 3.731689 5.390381 2.179745 3.343053 2.891243 3.479609 1.091321 3.772331 4.775971 4.747281 3.614903 6.029663 6.488754 3.394165 4.971799 7.247049 6.541897 4.558255 7.968939 7.321534 7.991150 2.371812 3.896164 3.696865 3.716214 0.000000 7.821981 3.354426 4.647933 2.966627 2.938880 4.049652 2.180700 4.187277 4.033318 2.719064 1.088171 4.873685 5.384639 4.202867 3.443567 5.157268 5.348770 2.493235 3.859749 6.226497 5.112826 3.303412 6.815798 5.800194 6.612510 3.886083 5.058104 2.887424 2.502979 1.772035 0.000000 9.108010 2.550602 5.590844 3.440025 4.362221 5.682878 2.137653 4.208377 3.421896 2.810387 1.091579 5.099157 5.344655 4.187432 4.419970 5.235229 5.882713 4.187835 5.316508 6.911276 5.841506 5.060180 7.763577 6.815081 7.707877 3.225968 4.241093 2.496558 3.201569 1.773838 1.770675 0.000000 9.900590 3.834409 3.526865 2.688091 4.184370 6.288492 3.679225 2.172938 2.792860 5.092244 3.877974 1.092922 3.486997 5.675057 3.239623 7.152881 7.521253 4.317389 5.514080 7.747035 7.976664 5.667175 8.389169 8.597004 8.784642 2.461019 3.511488 5.795890 5.381135 3.159041 4.412932 4.720722 0.000000 10.690371 4.118176 4.014443 3.433030 5.334324 7.528920 4.448380 2.158504 2.792042 5.748773 5.058595 1.093542 2.794765 5.920197 4.069652 7.424492 7.976497 5.795715 6.551271 8.066170 8.694507 7.128245 8.843468 9.419460 9.480795 2.832124 2.962567 6.462937 6.254459 4.486406 5.770256 5.752638 1.773293 0.000000 9.258538 4.450447 2.509933 2.836125 4.099170 6.184254 4.244035 2.170572 3.491878 5.350595 4.928001 1.089940 2.760285 5.515025 2.864357 6.900276 7.130637 4.669662 5.203625 7.042109 7.779269 5.902508 7.609575 8.296119 8.210182 3.681552 4.019489 6.260571 5.581144 4.501394 5.347814 5.849162 1.775428 1.769900 0.000000 9.937977 3.664493 3.905844 3.457765 5.506094 7.626412 4.275657 2.158117 2.830256 5.051720 5.496651 2.720919 1.093648 4.575155 4.094046 5.932223 6.680545 6.444162 6.417506 6.657566 7.708568 7.639843 7.647397 8.582024 8.544748 3.668724 2.548341 5.783112 5.749571 5.407708 6.248652 6.042033 3.743283 2.533462 3.013367 0.000000 8.293554 3.907655 2.394877 2.798214 4.257076 6.224286 3.931831 2.176929 3.464487 4.426642 5.257467 2.831003 1.088211 3.865405 2.868508 5.085691 5.487693 5.393199 4.960576 5.251612 6.499560 6.439581 6.083487 7.193376 6.999471 4.315386 3.681288 5.376933 4.852677 5.335183 5.740822 5.995681 3.811438 3.228869 2.620271 1.772792 0.000000 8.688706 2.747374 3.579126 2.799564 4.705213 6.656410 3.242359 2.175499 2.672986 3.585943 4.700365 3.479461 1.090445 2.861466 3.473051 4.181184 5.038252 5.782210 5.433137 5.165008 6.107150 6.837365 6.293588 7.090960 7.161121 3.746581 2.654668 4.306059 4.348328 4.962325 5.374462 5.157791 4.321064 3.753682 3.789219 1.769584 1.776835 0.000000 7.824627 2.577741 4.698645 3.424270 4.716693 6.161011 2.825957 3.738177 3.613760 2.146118 4.193501 5.262367 3.421609 1.092516 4.105316 2.167045 3.467442 5.703273 5.131752 4.166275 4.427356 6.469224 5.479716 5.681263 6.111048 4.562024 3.817570 2.459008 3.059626 4.935612 4.710261 4.295212 5.766642 5.763324 5.673665 4.193500 3.898469 2.469111 0.000000 6.499584 3.218044 3.233535 2.727556 3.463033 4.887079 2.812695 3.351878 3.927722 2.165430 4.256913 4.701946 2.976049 1.094033 2.838794 2.156880 2.706808 4.689932 3.709727 2.988079 3.758287 5.383070 4.150471 4.737479 4.886576 4.843178 4.391311 3.063021 2.561664 4.930023 4.508998 4.752356 5.257727 5.403650 4.795318 3.987824 2.967880 2.368351 1.755978 0.000000 6.514830 4.891169 5.657031 5.149388 5.548413 6.282512 4.726854 5.722053 5.922359 3.476562 5.981839 7.160669 5.139566 2.156765 5.283929 1.094347 2.136217 6.672351 5.346518 2.687407 3.350035 7.029880 4.049816 4.522744 4.787161 6.865706 6.150900 3.727211 3.812894 6.872608 6.152543 6.110893 7.716805 7.756323 7.304120 5.955637 5.187178 4.217891 2.391101 2.541497 0.000000 6.543400 4.545068 6.035870 5.058942 5.272705 5.796162 4.204378 5.902140 5.829995 2.735505 5.116603 7.356442 5.762167 2.170249 5.333478 1.095158 2.148491 6.115385 5.119519 3.392035 2.674595 6.371074 4.562918 4.054864 4.812654 6.590489 6.222211 2.556075 2.979422 6.137016 5.172357 5.051539 7.683905 8.043304 7.644542 6.654201 5.977482 4.897796 2.565415 3.059709 1.754581 0.000000 7.548027 4.653167 3.733137 3.082862 2.159339 3.317211 3.429286 4.242343 4.745514 4.185914 2.868801 4.283995 5.495417 5.344579 2.839130 6.357055 6.171765 1.075219 3.240046 6.618533 5.978936 2.240408 6.877820 6.251106 6.693882 4.510571 5.829117 4.796815 3.720305 2.724579 2.302894 3.864841 3.672432 5.308866 4.377221 6.327898 5.522676 5.876642 5.996635 5.173499 7.285317 6.691395 0.000000 3.928523 5.546182 2.976173 3.861565 2.148803 2.134660 4.365762 5.080828 6.072398 3.803867 5.105415 5.781761 5.220195 3.850284 2.791805 4.047547 3.081042 3.244952 1.077990 2.836782 3.191579 3.197916 2.740482 3.102482 2.871245 6.609695 6.891879 4.724708 3.047066 5.688983 4.647369 5.915266 6.000062 6.788837 5.424588 6.279367 4.698380 5.195363 4.884011 3.307653 4.732115 4.797702 4.219013 0.000000 4.866833 6.009368 4.677966 5.250017 4.958480 5.391545 5.474578 5.913089 6.701520 4.455923 6.757380 7.042534 5.206382 3.307559 4.757205 2.718927 2.153670 6.259433 4.374836 1.085372 3.385824 6.440756 2.140639 3.868476 3.380934 7.623786 7.082993 5.168067 4.339491 7.507536 6.710077 7.250776 7.669687 7.750136 6.803525 6.092938 4.729141 4.660357 3.976466 2.809206 2.513250 3.722140 7.061122 3.407188 0.000000 4.866893 5.700990 6.124512 5.492798 4.630380 4.203778 4.766246 6.762029 6.922927 3.341783 5.199274 7.978841 6.966466 3.583594 5.341654 2.752097 2.151415 5.162358 4.043512 3.385913 1.084922 4.902098 3.867590 2.140292 3.378176 7.458600 7.617545 3.301352 2.715328 6.241481 4.735627 5.307352 8.077856 8.880975 8.111528 8.006981 6.969512 6.379976 4.452880 4.144828 3.671621 2.466007 5.951623 3.926447 4.288820 0.000000 6.098224 6.770852 5.337079 5.275068 3.249298 2.151908 5.368303 6.660931 7.213918 5.397764 4.815943 6.871471 7.655801 6.499152 4.616994 6.947572 6.240171 2.200264 3.168134 6.657673 5.513755 1.078904 6.444512 5.234226 5.741905 7.112237 8.290547 5.863427 4.468554 5.077449 3.805841 5.552989 6.376280 7.941382 6.759547 8.624050 7.477903 7.856326 7.413008 6.415179 7.958505 7.166259 2.759704 4.184220 7.423717 5.493938 0.000000 2.860564 7.851553 5.384181 6.565395 5.380675 4.927860 6.983173 7.458774 8.467082 6.021678 8.003981 8.297082 6.971070 5.310738 5.632175 4.680736 3.417465 6.503120 4.294674 2.158036 3.865303 6.242980 1.082607 3.398226 2.149675 9.246772 9.027463 6.779763 5.484400 8.706690 7.653700 8.642154 8.790686 9.138806 7.820536 7.900176 6.264390 6.692139 6.191665 4.761641 4.758793 5.509637 7.484396 3.265977 2.474189 4.950153 7.073506 0.000000 2.861546 7.600384 6.654366 6.737218 5.050762 3.557218 6.422072 8.125784 8.622830 5.235161 6.717144 9.079601 8.349293 5.476769 6.107802 4.698983 3.415530 5.423457 3.927533 3.864649 2.158176 4.606061 3.397490 1.081698 2.145797 9.088368 9.434231 5.479160 4.296186 7.616490 5.973093 7.070904 9.121353 10.090837 8.955283 9.436923 8.071262 7.970546 6.499360 5.640543 5.462523 4.754523 6.416632 3.780690 4.949932 2.473325 4.977953 4.286503 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3712729 0.1388216 0.1260676 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= 1.08D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.23D-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= 724 723 723 724 724 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.75351104815 -1513.75351105 1 1.508151563106e+03 -8.580343975509e+03 3.040853468648e+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 5.0252 246.73 0.0049 0.000 94 98 -0.27616 95 97 0.45262 95 99 -0.26164 96 97 0.31945 96 98 -0.10203 -1513.56883999 2 Singlet-A 5.0439 245.81 0.0168 0.000 95 97 -0.24268 96 97 0.41461 96 98 0.24531 96 99 0.39194 96 104 -0.10517 3 Singlet-A 5.2313 237.00 0.0029 0.000 95 97 0.17451 96 97 -0.45214 96 98 0.13713 96 99 0.47371 4 Singlet-A 5.2971 234.06 0.0030 0.000 95 97 0.13215 96 98 0.62590 96 99 -0.25739 5 Singlet-A 5.3801 230.45 0.0018 0.000 95 97 0.31804 95 98 0.14784 95 99 0.59208 6 Singlet-A 5.5336 224.06 0.1305 0.000 94 97 0.21308 95 98 0.62385 95 99 -0.13201 7 Singlet-A 5.5452 223.59 0.0090 0.000 89 97 0.16396 89 99 0.22163 91 97 -0.10140 91 99 -0.12458 92 97 0.27837 92 98 0.13630 92 99 0.36220 93 97 -0.17266 93 99 -0.20254 96 99 0.13660 8 Singlet-A 5.7168 216.88 0.0025 0.000 94 99 -0.13172 96 100 0.59933 96 102 -0.19564 96 103 -0.13344 9 Singlet-A 5.7393 216.03 0.0195 0.000 91 97 -0.11800 91 99 -0.13583 92 97 -0.17435 92 99 -0.19942 93 97 -0.13783 93 99 -0.13365 94 97 0.30728 94 98 0.11911 94 99 0.37342 96 100 0.21997 10 Singlet-A 5.8441 212.15 0.0080 0.000 95 100 -0.38133 95 101 0.46786 95 103 0.15374 95 105 0.18171 96 101 0.15172 PT65559.500S Mon Nov 29 17:23:52 2021 GINC-CIBELES2-320 PAULAPLA 29-Nov-2021 0 Electronic spectrum oxpoconazole CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.753511 RMSD=3.408e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.2353576573 -0.8148881325 -1.0313288294 0 3.3444737118 1.439578306 1.0279980375 0 1.4554596353 -1.3720846244 -1.8444206772 0 2.4210088407 -0.352572472 -0.039588669 0 0.4302465001 -1.6204259015 0.1911935373 0 -1.6147862185 -2.271646274 0.7706526362 0 2.2723866347 0.5117717249 1.1925149094 0 3.6871553634 -0.0140027357 -0.7660843322 0 4.3972921471 0.7696902063 0.347380129 0 0.9657107714 1.3118759367 1.227893093 0 2.4828935117 -0.2581799747 2.5009588082 0 4.4496531494 -1.280462906 -1.1590053098 0 3.4502834178 0.8982977847 -1.980322548 0 0.7351294103 2.2258131308 0.023738472 0 1.4671808897 -1.096809675 -0.6608879468 0 -0.6197130139 2.9624182801 0.078971713 0 -1.79837634 2.0524848758 -0.1819218222 0 0.5811333136 -2.5199682737 1.2406134157 0 -0.9211702354 -1.5424213201 -0.0650145812 0 -2.149323904 1.7169445082 -1.4949644081 0 -2.5358550646 1.4847775702 0.8607315183 0 -0.6873927661 -2.8992835018 1.5792528663 0 -3.2016984174 0.8461407269 -1.7645896519 0 -3.5870515756 0.6047024424 0.6125829361 0 -3.9123964708 0.2933155796 -0.7021174587 0 4.9440400174 0.1004048153 1.0244058885 0 5.0826265843 1.522914533 -0.0402041878 0 1.0021468987 1.9178250488 2.1394621932 0 0.1351438688 0.6150051703 1.3513948394 0 3.336741843 -0.9339812336 2.4287319361 0 1.6006975483 -0.8355688448 2.7701586179 0 2.6782383438 0.4694466215 3.2908606721 0 4.5734900893 -1.9419034077 -0.2978204647 0 5.4414531313 -1.0110193908 -1.5325928604 0 3.9228575393 -1.8210074766 -1.9453053709 0 4.4092894547 1.1074996459 -2.4626178148 0 2.793674799 0.4186169476 -2.7034929775 0 3.0111411908 1.8464666871 -1.6685549088 0 1.5449867473 2.9576978036 -0.0217199255 0 0.77875277 1.6465528265 -0.90333357 0 -0.6120576145 3.7608230054 -0.6694178526 0 -0.7317599242 3.4498835263 1.0532375466 0 1.5514149182 -2.8164218662 1.5966542514 0 -1.3123140887 -0.9157054082 -0.8500593886 0 -1.5933496724 2.1433447719 -2.3238839284 0 -2.2839940735 1.7252103829 1.8882596333 0 -0.9875949763 -3.5937102613 2.3484634655 0 -3.4677177124 0.5950950369 -2.7835335715 0 -4.1352496563 0.1511270578 1.427333973 Gaussian 16 29-Nov-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 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/gas/CONF11/opt-b #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxpoconazole CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 2517.6544228540 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 -0.0689901468 0.000000 9.106973 0.000000 6.763034 4.441240 0.000000 7.734160 2.281301 2.286724 0.000000 5.851711 4.307736 2.292697 2.371465 0.000000 4.298583 6.199490 4.132097 4.541693 2.223065 0.000000 7.941771 1.427327 3.665960 1.512369 2.990383 4.799531 0.000000 8.962311 2.334322 2.826245 1.498517 3.755587 5.963984 2.472675 0.000000 9.858989 1.421414 4.248008 2.305410 4.634059 6.750850 2.301304 1.535667 0.000000 6.934007 2.390560 4.108845 2.548488 3.155925 4.439557 1.532586 3.624936 3.583995 0.000000 8.506373 2.407139 4.602035 2.543054 3.376994 4.882518 1.532698 3.490478 3.059304 2.527373 0.000000 9.697035 3.661015 3.073009 2.495891 4.253733 6.440765 3.671817 1.529611 2.544615 4.955336 4.278848 0.000000 8.903705 3.058459 3.025298 2.527950 4.492224 6.578095 3.406426 1.537132 2.516260 4.078823 4.728125 2.533831 0.000000 6.782754 2.904373 4.117495 3.081278 3.861936 5.129047 2.582080 3.788806 3.954298 1.529195 3.919378 5.243142 3.626378 0.000000 6.718685 3.579082 1.215180 1.360033 1.440642 3.595563 2.582826 2.472210 3.617455 3.101731 3.425237 3.029355 3.107098 3.470509 0.000000 6.066711 4.351376 5.176263 4.499912 4.702921 5.372525 3.950935 5.303048 5.481828 2.560836 5.085710 6.725556 5.006611 1.543125 4.623835 0.000000 4.555893 5.318690 5.007896 4.858783 4.312337 4.431615 4.564426 5.890898 6.349176 3.190025 5.555744 7.148504 5.666994 2.547742 4.561944 1.511718 0.000000 6.473066 4.833142 3.405807 3.117958 1.390405 2.259334 3.471901 4.466998 5.116912 3.851116 3.212608 4.718049 5.503725 4.901728 2.534989 5.731318 5.347242 0.000000 4.480545 5.318150 2.973831 3.547752 1.377699 1.308133 3.999987 4.905530 5.813946 3.657724 4.452094 5.487366 5.360515 4.117135 2.501571 4.517210 3.702230 2.217471 0.000000 4.018549 6.051784 4.760114 5.223884 4.542615 4.618182 5.312863 6.131226 6.866564 4.157099 6.428527 7.255606 5.679908 3.299315 4.657467 2.523527 1.399940 5.734999 3.765180 0.000000 4.019412 5.882881 5.604472 5.362549 4.346070 3.868747 4.916910 6.604448 6.988806 3.525006 5.560223 7.779667 6.652022 3.456737 5.000422 2.542867 1.397602 5.089000 3.553610 2.398460 0.000000 5.643033 5.948576 4.318066 4.332268 2.193468 1.381239 4.532677 5.741265 6.390063 4.537628 4.227965 6.042175 6.649253 5.541643 3.592956 6.051031 5.371781 1.366644 2.144608 5.735644 4.811764 0.000000 2.726254 7.141644 5.159071 6.002281 4.806252 4.320456 6.230720 7.013784 7.887390 5.151617 7.192288 7.964443 6.655684 4.538747 5.176065 3.813659 2.435039 5.888272 3.714107 1.392296 2.782717 5.615267 0.000000 2.726646 6.993971 5.947392 6.118700 4.611664 3.491160 5.888801 7.429509 7.990450 4.648263 6.415198 8.442807 7.505561 4.653599 5.482895 3.827357 2.434475 5.247071 3.489442 2.783146 1.393242 4.649773 2.420277 0.000000 1.756907 7.547806 5.735180 6.400636 4.828971 3.745276 6.472163 7.606032 8.389237 5.344000 7.173812 8.521115 7.497257 5.085362 5.556438 4.309985 2.798993 5.646289 3.566969 2.400781 2.399363 5.079172 1.392679 1.389694 0.000000 10.425159 2.086147 4.750640 2.775421 4.902023 6.979199 2.708360 2.190594 1.097834 4.163673 2.892410 2.630304 3.449106 4.820127 4.045008 6.327742 7.122220 5.093923 6.187601 7.699106 7.608686 6.404609 8.642203 8.555901 9.025218 0.000000 10.625839 2.041856 4.979213 3.256019 5.619499 7.740253 3.231015 2.199172 1.089611 4.312958 4.048261 3.084039 2.611274 4.404417 4.507732 5.882436 6.902806 6.184564 6.741103 7.379369 7.671662 7.447926 8.488909 8.742572 9.102773 1.782171 0.000000 7.511864 2.636393 5.186552 3.451976 4.079466 5.125783 2.118302 4.402662 4.007092 1.095199 2.656744 5.744061 4.899534 2.154633 4.140802 2.822627 3.640039 4.547438 4.531244 4.814684 3.786838 5.135457 5.836304 5.011626 5.904773 4.481617 4.642975 0.000000 6.046838 3.329310 3.988107 2.845386 2.535805 3.425241 2.145625 4.182840 4.381539 1.091203 2.756062 5.339466 4.708582 2.171948 2.958702 2.774746 2.855855 3.168476 2.788638 3.812456 2.851577 3.616450 4.571356 3.794824 4.550053 4.847393 5.219045 1.752166 0.000000 9.244841 2.756066 4.689455 2.696147 3.731689 5.390381 2.179745 3.343053 2.891243 3.479609 1.091321 3.772331 4.775971 4.747281 3.614903 6.029663 6.488754 3.394165 4.971799 7.247049 6.541897 4.558255 7.968939 7.321534 7.991150 2.371812 3.896164 3.696865 3.716214 0.000000 7.821981 3.354426 4.647933 2.966627 2.938880 4.049652 2.180700 4.187277 4.033318 2.719064 1.088171 4.873685 5.384639 4.202867 3.443567 5.157268 5.348770 2.493235 3.859749 6.226497 5.112826 3.303412 6.815798 5.800194 6.612510 3.886083 5.058104 2.887424 2.502979 1.772035 0.000000 9.108010 2.550602 5.590844 3.440025 4.362221 5.682878 2.137653 4.208377 3.421896 2.810387 1.091579 5.099157 5.344655 4.187432 4.419970 5.235229 5.882713 4.187835 5.316508 6.911276 5.841506 5.060180 7.763577 6.815081 7.707877 3.225968 4.241093 2.496558 3.201569 1.773838 1.770675 0.000000 9.900590 3.834409 3.526865 2.688091 4.184370 6.288492 3.679225 2.172938 2.792860 5.092244 3.877974 1.092922 3.486997 5.675057 3.239623 7.152881 7.521253 4.317389 5.514080 7.747035 7.976664 5.667175 8.389169 8.597004 8.784642 2.461019 3.511488 5.795890 5.381135 3.159041 4.412932 4.720722 0.000000 10.690371 4.118176 4.014443 3.433030 5.334324 7.528920 4.448380 2.158504 2.792042 5.748773 5.058595 1.093542 2.794765 5.920197 4.069652 7.424492 7.976497 5.795715 6.551271 8.066170 8.694507 7.128245 8.843468 9.419460 9.480795 2.832124 2.962567 6.462937 6.254459 4.486406 5.770256 5.752638 1.773293 0.000000 9.258538 4.450447 2.509933 2.836125 4.099170 6.184254 4.244035 2.170572 3.491878 5.350595 4.928001 1.089940 2.760285 5.515025 2.864357 6.900276 7.130637 4.669662 5.203625 7.042109 7.779269 5.902508 7.609575 8.296119 8.210182 3.681552 4.019489 6.260571 5.581144 4.501394 5.347814 5.849162 1.775428 1.769900 0.000000 9.937977 3.664493 3.905844 3.457765 5.506094 7.626412 4.275657 2.158117 2.830256 5.051720 5.496651 2.720919 1.093648 4.575155 4.094046 5.932223 6.680545 6.444162 6.417506 6.657566 7.708568 7.639843 7.647397 8.582024 8.544748 3.668724 2.548341 5.783112 5.749571 5.407708 6.248652 6.042033 3.743283 2.533462 3.013367 0.000000 8.293554 3.907655 2.394877 2.798214 4.257076 6.224286 3.931831 2.176929 3.464487 4.426642 5.257467 2.831003 1.088211 3.865405 2.868508 5.085691 5.487693 5.393199 4.960576 5.251612 6.499560 6.439581 6.083487 7.193376 6.999471 4.315386 3.681288 5.376933 4.852677 5.335183 5.740822 5.995681 3.811438 3.228869 2.620271 1.772792 0.000000 8.688706 2.747374 3.579126 2.799564 4.705213 6.656410 3.242359 2.175499 2.672986 3.585943 4.700365 3.479461 1.090445 2.861466 3.473051 4.181184 5.038252 5.782210 5.433137 5.165008 6.107150 6.837365 6.293588 7.090960 7.161121 3.746581 2.654668 4.306059 4.348328 4.962325 5.374462 5.157791 4.321064 3.753682 3.789219 1.769584 1.776835 0.000000 7.824627 2.577741 4.698645 3.424270 4.716693 6.161011 2.825957 3.738177 3.613760 2.146118 4.193501 5.262367 3.421609 1.092516 4.105316 2.167045 3.467442 5.703273 5.131752 4.166275 4.427356 6.469224 5.479716 5.681263 6.111048 4.562024 3.817570 2.459008 3.059626 4.935612 4.710261 4.295212 5.766642 5.763324 5.673665 4.193500 3.898469 2.469111 0.000000 6.499584 3.218044 3.233535 2.727556 3.463033 4.887079 2.812695 3.351878 3.927722 2.165430 4.256913 4.701946 2.976049 1.094033 2.838794 2.156880 2.706808 4.689932 3.709727 2.988079 3.758287 5.383070 4.150471 4.737479 4.886576 4.843178 4.391311 3.063021 2.561664 4.930023 4.508998 4.752356 5.257727 5.403650 4.795318 3.987824 2.967880 2.368351 1.755978 0.000000 6.514830 4.891169 5.657031 5.149388 5.548413 6.282512 4.726854 5.722053 5.922359 3.476562 5.981839 7.160669 5.139566 2.156765 5.283929 1.094347 2.136217 6.672351 5.346518 2.687407 3.350035 7.029880 4.049816 4.522744 4.787161 6.865706 6.150900 3.727211 3.812894 6.872608 6.152543 6.110893 7.716805 7.756323 7.304120 5.955637 5.187178 4.217891 2.391101 2.541497 0.000000 6.543400 4.545068 6.035870 5.058942 5.272705 5.796162 4.204378 5.902140 5.829995 2.735505 5.116603 7.356442 5.762167 2.170249 5.333478 1.095158 2.148491 6.115385 5.119519 3.392035 2.674595 6.371074 4.562918 4.054864 4.812654 6.590489 6.222211 2.556075 2.979422 6.137016 5.172357 5.051539 7.683905 8.043304 7.644542 6.654201 5.977482 4.897796 2.565415 3.059709 1.754581 0.000000 7.548027 4.653167 3.733137 3.082862 2.159339 3.317211 3.429286 4.242343 4.745514 4.185914 2.868801 4.283995 5.495417 5.344579 2.839130 6.357055 6.171765 1.075219 3.240046 6.618533 5.978936 2.240408 6.877820 6.251106 6.693882 4.510571 5.829117 4.796815 3.720305 2.724579 2.302894 3.864841 3.672432 5.308866 4.377221 6.327898 5.522676 5.876642 5.996635 5.173499 7.285317 6.691395 0.000000 3.928523 5.546182 2.976173 3.861565 2.148803 2.134660 4.365762 5.080828 6.072398 3.803867 5.105415 5.781761 5.220195 3.850284 2.791805 4.047547 3.081042 3.244952 1.077990 2.836782 3.191579 3.197916 2.740482 3.102482 2.871245 6.609695 6.891879 4.724708 3.047066 5.688983 4.647369 5.915266 6.000062 6.788837 5.424588 6.279367 4.698380 5.195363 4.884011 3.307653 4.732115 4.797702 4.219013 0.000000 4.866833 6.009368 4.677966 5.250017 4.958480 5.391545 5.474578 5.913089 6.701520 4.455923 6.757380 7.042534 5.206382 3.307559 4.757205 2.718927 2.153670 6.259433 4.374836 1.085372 3.385824 6.440756 2.140639 3.868476 3.380934 7.623786 7.082993 5.168067 4.339491 7.507536 6.710077 7.250776 7.669687 7.750136 6.803525 6.092938 4.729141 4.660357 3.976466 2.809206 2.513250 3.722140 7.061122 3.407188 0.000000 4.866893 5.700990 6.124512 5.492798 4.630380 4.203778 4.766246 6.762029 6.922927 3.341783 5.199274 7.978841 6.966466 3.583594 5.341654 2.752097 2.151415 5.162358 4.043512 3.385913 1.084922 4.902098 3.867590 2.140292 3.378176 7.458600 7.617545 3.301352 2.715328 6.241481 4.735627 5.307352 8.077856 8.880975 8.111528 8.006981 6.969512 6.379976 4.452880 4.144828 3.671621 2.466007 5.951623 3.926447 4.288820 0.000000 6.098224 6.770852 5.337079 5.275068 3.249298 2.151908 5.368303 6.660931 7.213918 5.397764 4.815943 6.871471 7.655801 6.499152 4.616994 6.947572 6.240171 2.200264 3.168134 6.657673 5.513755 1.078904 6.444512 5.234226 5.741905 7.112237 8.290547 5.863427 4.468554 5.077449 3.805841 5.552989 6.376280 7.941382 6.759547 8.624050 7.477903 7.856326 7.413008 6.415179 7.958505 7.166259 2.759704 4.184220 7.423717 5.493938 0.000000 2.860564 7.851553 5.384181 6.565395 5.380675 4.927860 6.983173 7.458774 8.467082 6.021678 8.003981 8.297082 6.971070 5.310738 5.632175 4.680736 3.417465 6.503120 4.294674 2.158036 3.865303 6.242980 1.082607 3.398226 2.149675 9.246772 9.027463 6.779763 5.484400 8.706690 7.653700 8.642154 8.790686 9.138806 7.820536 7.900176 6.264390 6.692139 6.191665 4.761641 4.758793 5.509637 7.484396 3.265977 2.474189 4.950153 7.073506 0.000000 2.861546 7.600384 6.654366 6.737218 5.050762 3.557218 6.422072 8.125784 8.622830 5.235161 6.717144 9.079601 8.349293 5.476769 6.107802 4.698983 3.415530 5.423457 3.927533 3.864649 2.158176 4.606061 3.397490 1.081698 2.145797 9.088368 9.434231 5.479160 4.296186 7.616490 5.973093 7.070904 9.121353 10.090837 8.955283 9.436923 8.071262 7.970546 6.499360 5.640543 5.462523 4.754523 6.416632 3.780690 4.949932 2.473325 4.977953 4.286503 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3712729 0.1388216 0.1260676 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= 1.23D-06 NBF= 1199 NBsUse= 1196 1.00D-06 EigRej= 9.30D-07 NBFU= 1196 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= 1328 1323 1323 1328 1328 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.75973595235 -1513.82934199293 -0.069606040577 -1513.82913410647 0.000207886453 -1513.82970014392 -0.000566037444 -1513.82974147997 -0.000041336055 -1513.82974871287 -0.000007232903 -1513.82974971936 -0.000001006481 -1513.82974981178 -0.000000092427 -1513.82974982561 -0.000000013831 -1513.82974982677 -0.000000001153 -1513.82974982634 0.000000000429 -1513.82974982690 -0.000000000566 -1513.82974983 12 1.507844476124e+03 -8.580460767218e+03 3.041201108560e+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. PT68755.300S Mon Nov 29 18:11:40 2021 GINC-CIBELES2-320 PAULAPLA 29-Nov-2021 0 Single Point oxpoconazole CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8297498 RMSD=3.814e-09 Dipole=2.1327929,1.0396209,0.7809262 Quadrupole=-0.9105181,-2.2025602,3.1130783,-5.5382876,-0.2374117,-5.2573512 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.2353576573 -0.8148881325 -1.0313288294 0 3.3444737118 1.439578306 1.0279980375 0 1.4554596353 -1.3720846244 -1.8444206772 0 2.4210088407 -0.352572472 -0.039588669 0 0.4302465001 -1.6204259015 0.1911935373 0 -1.6147862185 -2.271646274 0.7706526362 0 2.2723866347 0.5117717249 1.1925149094 0 3.6871553634 -0.0140027357 -0.7660843322 0 4.3972921471 0.7696902063 0.347380129 0 0.9657107714 1.3118759367 1.227893093 0 2.4828935117 -0.2581799747 2.5009588082 0 4.4496531494 -1.280462906 -1.1590053098 0 3.4502834178 0.8982977847 -1.980322548 0 0.7351294103 2.2258131308 0.023738472 0 1.4671808897 -1.096809675 -0.6608879468 0 -0.6197130139 2.9624182801 0.078971713 0 -1.79837634 2.0524848758 -0.1819218222 0 0.5811333136 -2.5199682737 1.2406134157 0 -0.9211702354 -1.5424213201 -0.0650145812 0 -2.149323904 1.7169445082 -1.4949644081 0 -2.5358550646 1.4847775702 0.8607315183 0 -0.6873927661 -2.8992835018 1.5792528663 0 -3.2016984174 0.8461407269 -1.7645896519 0 -3.5870515756 0.6047024424 0.6125829361 0 -3.9123964708 0.2933155796 -0.7021174587 0 4.9440400174 0.1004048153 1.0244058885 0 5.0826265843 1.522914533 -0.0402041878 0 1.0021468987 1.9178250488 2.1394621932 0 0.1351438688 0.6150051703 1.3513948394 0 3.336741843 -0.9339812336 2.4287319361 0 1.6006975483 -0.8355688448 2.7701586179 0 2.6782383438 0.4694466215 3.2908606721 0 4.5734900893 -1.9419034077 -0.2978204647 0 5.4414531313 -1.0110193908 -1.5325928604 0 3.9228575393 -1.8210074766 -1.9453053709 0 4.4092894547 1.1074996459 -2.4626178148 0 2.793674799 0.4186169476 -2.7034929775 0 3.0111411908 1.8464666871 -1.6685549088 0 1.5449867473 2.9576978036 -0.0217199255 0 0.77875277 1.6465528265 -0.90333357 0 -0.6120576145 3.7608230054 -0.6694178526 0 -0.7317599242 3.4498835263 1.0532375466 0 1.5514149182 -2.8164218662 1.5966542514 0 -1.3123140887 -0.9157054082 -0.8500593886 0 -1.5933496724 2.1433447719 -2.3238839284 0 -2.2839940735 1.7252103829 1.8882596333 0 -0.9875949763 -3.5937102613 2.3484634655 0 -3.4677177124 0.5950950369 -2.7835335715 0 -4.1352496563 0.1511270578 1.427333973