Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization oxpoconazole CONF92 water EM64L-G16RevC.01 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 96 96 702 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H24ClN3O2)] C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 337.67519999999973 0 1 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2927435/Gau-19370.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927435/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF92/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization oxpoconazole CONF92 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7347 1.4084 1.4077 1.2157 1.4913 1.4882 1.3331 1.4286 1.3732 1.3579 1.3025 1.3705 1.5256 1.5265 1.5308 1.5216 1.525 1.097 1.0895 1.5212 1.0939 1.0909 1.0863 1.0905 1.0906 1.0882 1.0904 1.0914 1.0873 1.0894 1.0906 1.5315 1.0927 1.0932 1.5025 1.0926 1.0923 1.3937 1.3916 1.3593 1.0769 1.0784 1.3861 1.0836 1.3882 1.0832 1.078 1.3865 1.0815 1.3845 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.3084 110.7387 119.8447 128.7244 125.1235 126.883 107.0715 105.4998 101.986 108.0233 109.9535 113.3663 111.9471 111.0933 98.4804 114.3822 112.9746 109.605 109.6174 111.0171 104.622 111.7079 109.1376 111.0409 112.2517 108.092 115.5626 106.1295 109.0386 110.0075 109.9133 105.6809 112.0109 108.98 112.038 107.8146 107.8442 107.9901 113.2932 111.8484 108.3688 108.8043 106.794 107.4471 112.5128 112.0204 109.0666 108.3836 106.841 107.7823 112.4777 110.489 110.3849 109.0589 107.7428 106.4698 125.8036 118.0638 116.1274 112.9095 109.4668 108.4318 109.7475 109.5362 106.5413 120.4662 121.4226 118.0814 105.1753 122.4223 132.3746 111.6459 122.3645 125.9006 121.4156 119.8232 118.7612 121.4432 119.7483 118.8085 110.5757 121.9037 127.5205 119.0667 120.2541 120.679 119.0397 120.2065 120.7538 119.4837 119.563 120.9532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -33.4739 -153.173 85.4441 43.4924 -76.722 163.8091 11.2169 127.0838 -106.2778 -177.5049 -61.638 65.0004 12.7497 128.8563 -102.8389 -157.5445 -41.438 86.8669 -5.2793 173.8703 164.2478 -16.6027 -62.0514 118.7303 105.5153 -73.7031 171.3482 -10.3548 1.7268 -179.9762 -170.5538 6.2024 -1.1693 175.587 0.0894 -176.5281 1.0571 -178.9832 62.3206 -59.8968 -173.3145 -49.9185 -172.1359 74.4465 -177.0059 60.7767 -52.6409 178.3809 59.1719 -60.2726 -69.007 171.7839 52.3394 58.8532 -60.3559 -179.8003 -32.6638 87.9949 -150.881 -152.4113 -31.7526 89.3715 85.5069 -153.8344 -32.7103 81.3512 -42.0652 -160.3274 -169.1788 67.4048 -50.8574 -47.9373 -171.3537 70.3841 -70.9674 51.4368 170.6684 -179.7002 -57.296 61.9356 59.0656 -178.5302 -59.2986 -179.7508 -57.6196 59.8791 -59.6252 62.5059 -179.9954 56.3406 178.4718 -64.0295 63.245 -59.3316 -175.1868 -59.6921 177.7312 61.8761 -174.8727 62.5507 -53.3045 74.4279 -103.547 -163.1524 18.8727 -46.5144 135.5108 -177.9497 2.1489 0.0916 -179.8098 177.9152 -2.0374 -0.1064 179.941 -1.7404 178.3027 -179.7944 0.2487 0.0353 -179.8292 179.9377 0.0732 -0.0061 179.9739 179.9469 -0.0731 179.9359 -0.1525 -0.2001 179.7114 -179.9503 0.1382 0.0698 -179.8417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2388.8664189356 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= 1.37D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.34D-07 NBFU= 701 Berny optimization. local minimum Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00317 0.00363 0.00448 0.00482 0.00512 0.00684 0.00720 0.00950 0.01258 0.01603 0.01718 0.01849 0.02197 0.02217 0.02221 0.02231 0.02249 0.02267 0.02270 0.02277 0.02284 0.02319 0.02489 0.02618 0.02841 0.03409 0.03670 0.04207 0.04495 0.04735 0.04780 0.04826 0.04971 0.05052 0.05423 0.05441 0.05505 0.05591 0.05741 0.05775 0.05849 0.05854 0.05926 0.06354 0.07670 0.08354 0.08780 0.08886 0.09420 0.09473 0.10538 0.11101 0.12214 0.12654 0.12809 0.13882 0.14579 0.14801 0.15777 0.15933 0.15982 0.15993 0.15995 0.16000 0.16001 0.16002 0.16003 0.16009 0.16026 0.16076 0.16089 0.16220 0.16356 0.18429 0.19137 0.21068 0.21962 0.22020 0.22146 0.22558 0.23421 0.23669 0.24795 0.25002 0.25164 0.25709 0.25840 0.26964 0.27603 0.29099 0.29806 0.29997 0.30288 0.30313 0.30819 0.31586 0.32122 0.32754 0.33699 0.34066 0.34423 0.34486 0.34528 0.34577 0.34592 0.34677 0.34728 0.34742 0.34760 0.34781 0.34864 0.34952 0.35001 0.35422 0.35567 0.35608 0.35708 0.35811 0.35860 0.36188 0.36299 0.36359 0.36621 0.40633 0.41114 0.41382 0.43141 0.43235 0.45112 0.46997 0.47490 0.47721 0.48026 0.48535 0.50850 0.55022 0.58645 0.63864 0.70166 0.95874 -5.58544566e-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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1.88489 1.90571 1.87980 1.89170 1.94982 1.93973 1.89370 1.90190 1.88265 1.89439 1.96305 1.91943 1.91677 1.90278 1.89267 1.86643 2.19078 2.05695 2.03545 1.97097 1.90838 1.89281 1.91358 1.90517 1.87013 2.09884 2.12083 2.06288 1.83910 2.12363 2.32007 1.94498 2.13019 2.20718 2.11930 2.08650 2.07738 2.11879 2.08736 2.07703 1.92799 2.12534 2.22985 2.07224 2.10678 2.10416 2.07251 2.10605 2.10462 2.08042 2.08213 2.12064 -0.56279 -2.65970 1.49240 0.74998 -1.34444 2.84274 0.17376 2.19518 -1.87185 -3.05591 -1.03450 1.18166 0.23967 2.27952 -1.77456 -2.80232 -0.76246 1.46664 -0.04087 3.10447 2.99361 -0.14423 -1.18283 1.95531 1.77164 -1.37340 3.01210 -0.15569 0.02562 3.14102 -3.00055 0.09949 -0.01990 3.08014 0.00542 -3.09239 0.01153 -3.12698 1.17280 -0.95473 -2.94705 -0.78869 -2.91622 1.37464 -2.99696 1.15869 -0.83364 -3.09019 1.10775 -0.98017 -1.13304 3.06490 0.97699 1.10317 -0.98207 -3.06999 -0.57515 1.51589 -2.62265 -2.66630 -0.57525 1.56939 1.46760 -2.72454 -0.57990 1.41413 -0.72629 -2.79969 -2.94994 1.19282 -0.88057 -0.81841 -2.95884 1.25095 -1.17406 0.95434 3.03593 -3.06661 -0.93821 1.14338 1.07978 -3.07500 -0.99341 -3.09277 -0.96849 1.08091 -1.01188 1.11240 -3.12138 1.03821 -3.12070 -1.07130 1.14409 -0.99152 -3.02524 -0.98963 -3.12523 1.12423 -3.01582 1.13176 -0.90196 1.29604 -1.80656 -2.85445 0.32614 -0.81079 2.36980 -3.10463 0.03656 -0.00076 3.14044 3.10412 -0.03494 0.00075 -3.13832 -0.02322 3.11506 -3.13436 0.00392 0.00141 -3.13772 -3.13979 0.00427 -0.00138 3.14126 3.13770 -0.00285 3.14148 -0.00207 -0.00258 3.13706 -3.14149 0.00205 -0.00094 -3.14058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000710 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.809650e-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 1.7715 1.4284 1.4285 1.2297 1.5094 1.5098 1.3355 1.4461 1.3849 1.3672 1.3165 1.3855 1.5302 1.5297 1.538 1.5287 1.5321 1.0948 1.0886 1.5279 1.094 1.0909 1.089 1.092 1.091 1.0895 1.0916 1.0935 1.0885 1.0902 1.093 1.5416 1.0933 1.094 1.511 1.0942 1.0943 1.4007 1.3984 1.3657 1.0772 1.0775 1.3929 1.085 1.3953 1.0846 1.0784 1.3916 1.0828 1.3895 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.418 110.637 119.4855 129.6415 124.6179 127.5046 107.1949 105.506 102.0207 107.7899 110.0992 113.8309 110.8637 111.7295 98.6613 114.1387 111.8529 110.2565 109.7304 111.4672 104.8296 110.8484 108.318 111.1382 112.1532 109.4511 115.4651 105.3469 108.6658 110.2601 109.8805 106.8053 110.8089 108.5146 110.9221 108.8655 108.7517 108.9345 112.2262 111.1968 107.9955 109.1895 107.7057 108.3876 111.7164 111.1376 108.5002 108.9709 107.8684 108.5414 112.4752 109.9746 109.8212 109.0223 108.4414 106.9392 125.5223 117.8546 116.6228 112.9285 109.3432 108.4494 109.639 109.1579 107.1511 120.2556 121.5137 118.1944 105.3719 121.6749 132.9312 111.4391 122.0497 126.4623 121.4271 119.5481 119.0248 121.3978 119.5969 119.0051 110.4667 121.7726 127.7604 118.7311 120.7099 120.5588 118.7464 120.6681 120.5855 119.2001 119.2967 121.5031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -32.2482 -152.3916 85.505 42.9732 -77.0275 162.8775 9.9575 125.7774 -107.2467 -175.0956 -59.2757 67.7002 13.7313 130.6059 -101.674 -160.5545 -43.6799 84.0402 -2.3358 177.873 171.5194 -8.2718 -67.7773 112.0305 101.5192 -78.673 172.5886 -8.91 1.4609 179.9622 -171.9231 5.6866 -1.1298 176.4798 0.3009 -177.1798 0.6655 -179.1602 67.1965 -54.7027 -168.8554 -45.1891 -167.0883 78.759 -171.7129 66.3878 -47.7649 -177.0608 63.4631 -56.1657 -64.925 175.5989 55.9701 63.199 -56.2771 -175.9059 -32.9542 86.8531 -150.2658 -152.766 -32.9586 89.9224 84.0873 -156.1054 -33.2243 81.0208 -41.616 -160.4131 -169.024 68.3392 -50.4579 -46.8966 -169.5334 71.6695 -67.2739 54.6741 173.9405 -175.7076 -53.7596 65.5068 61.862 -176.19 -56.9236 -177.1989 -55.4853 61.9364 -57.9726 63.741 -178.8373 59.4917 -178.7947 -61.373 65.5496 -56.8112 -173.3358 -56.704 -179.0648 64.4106 -172.7972 64.8419 -51.6826 74.2479 -103.5191 -163.557 18.676 -46.4638 135.7692 -177.8822 2.0942 -0.0421 179.9344 177.8533 -2.001 0.0417 -179.8126 -1.3286 178.4839 -179.5866 0.226 0.0798 -179.7789 -179.8968 0.2446 -0.0792 179.9808 179.7759 -0.164 179.9937 -0.1188 -0.1474 179.7401 -179.9941 0.1185 -0.0541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0626348497 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.547631 0.000000 9.599726 4.130342 0.000000 9.062800 2.253870 2.269659 0.000000 10.996304 4.574671 2.270018 2.344286 0.000000 12.568038 6.375154 4.272749 4.311597 2.201169 0.000000 7.759787 1.408374 2.805339 1.491324 3.732519 5.736388 0.000000 9.680630 2.326607 3.657277 1.488152 2.917133 4.431807 2.451610 0.000000 8.878130 1.407722 4.449184 2.286900 4.301903 5.956690 2.268239 1.530820 0.000000 6.705433 2.374999 3.068697 2.521165 4.338952 6.158854 1.525617 3.623655 3.560515 0.000000 8.112898 2.404383 3.025137 2.501191 4.406161 6.577557 1.526504 3.427572 3.012050 2.516740 0.000000 11.117807 3.621535 4.186378 2.529741 2.987540 4.255308 3.644746 1.521639 2.494384 4.953953 4.182337 0.000000 9.751319 3.059991 4.524762 2.512327 3.397945 4.249081 3.406833 1.524985 2.497305 4.126729 4.689671 2.511060 0.000000 6.736887 2.970182 3.779218 3.005034 4.454865 5.837387 2.577647 3.806881 4.002138 1.521176 3.908381 5.255747 3.713259 0.000000 9.766916 3.522383 1.215676 1.333143 1.428630 3.573224 2.445430 2.544415 3.574438 3.062124 3.063533 3.089587 3.377046 3.522716 0.000000 6.022892 4.363037 4.719582 4.448692 5.614022 6.796262 3.929073 5.328896 5.496331 2.537920 5.051296 6.759200 5.120793 1.531544 4.733700 0.000000 4.521014 4.693119 5.752870 5.368724 6.874276 8.213630 4.481106 6.184319 5.994965 3.069014 5.393477 7.665153 6.075430 2.528752 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6.647582 2.173023 3.300720 2.787072 3.482541 1.090999 3.740176 4.727329 4.745155 3.387695 6.023738 6.430693 4.976554 5.692144 7.042767 6.596682 6.267265 7.739694 7.332950 7.858265 2.245229 3.780122 3.720215 3.701262 1.772063 1.776515 0.000000 11.737722 4.503515 4.381021 3.004340 2.568911 3.269939 4.371981 2.187210 3.474703 5.513290 5.001333 1.089485 2.709679 5.578182 3.216309 7.047588 8.070133 2.748124 2.930196 8.422080 8.919379 3.135500 9.522829 9.971484 10.228695 3.664883 3.929919 6.357896 5.892437 5.257307 5.997729 4.613365 0.000000 11.301996 3.874888 4.076482 2.700571 3.113316 4.580393 3.691315 2.176079 2.839921 5.102042 3.822500 1.091625 3.477554 5.642749 3.113328 7.154559 7.988340 3.158408 4.059039 8.425928 8.609137 4.088598 9.386951 9.554927 9.898035 2.521860 3.559819 5.791085 5.432967 4.132970 4.788727 3.165940 1.777767 0.000000 11.339386 4.008572 5.338411 3.442342 4.046253 5.007162 4.375555 2.136727 2.647302 5.717090 4.894819 1.093520 2.841342 5.937153 4.193792 7.470072 8.218504 4.320166 4.524007 8.371878 9.031772 4.870023 9.288968 9.895206 9.996991 2.634136 2.802472 6.322477 6.312617 5.460315 5.715712 4.288728 1.762788 1.772154 0.000000 10.192871 3.970936 4.411701 2.850473 2.966906 3.433107 4.010079 2.183130 3.472825 4.564191 5.280160 2.812648 1.088462 3.959572 3.281489 5.265307 6.330668 4.019095 2.540690 6.506018 7.434842 4.201899 7.704676 8.513102 8.612664 4.308905 3.661897 5.414165 5.141397 5.644423 6.100903 5.353404 2.557397 3.760560 3.284332 0.000000 8.526328 2.786590 4.634736 2.745121 4.024982 5.038208 3.233209 2.177221 2.713769 3.590267 4.684490 3.481104 1.090167 2.911812 3.667671 4.229871 4.991519 5.242939 3.927565 4.972504 6.124103 5.722819 6.071779 7.056716 7.014677 3.779597 2.718138 4.193903 4.446074 5.280107 5.249951 4.914872 3.750446 4.322736 3.794499 1.773335 0.000000 9.972447 3.613493 5.526049 3.447398 4.313396 4.970423 4.243377 2.145856 2.770756 5.046278 5.434700 2.726599 1.093035 4.622550 4.358444 5.994015 6.726080 5.206368 4.190933 6.616651 7.818013 5.518818 7.606625 8.683573 8.571043 3.614520 2.458304 5.636452 5.860371 6.084533 6.105782 5.306853 2.932221 3.767703 2.603388 1.763396 1.772291 0.000000 6.600057 2.709225 4.389632 3.199618 4.849949 6.229162 2.811784 3.585071 3.643546 2.161314 4.264782 5.097085 3.199437 1.093342 3.956433 2.161157 2.758450 6.197418 4.939618 2.950287 3.897563 6.887364 4.155017 4.881754 4.965860 4.610960 3.895019 2.525003 3.062702 4.766907 4.496867 4.939319 5.484704 5.628317 5.602917 3.664673 2.241316 3.980736 0.000000 7.846121 3.482113 3.111812 2.693327 3.608767 4.930187 2.857894 3.546151 4.195451 2.159890 4.207737 4.851192 3.301855 1.094042 2.836237 2.154170 3.465836 4.975536 3.633866 4.159523 4.436795 5.604476 5.480132 5.697444 6.114036 5.041972 4.747422 3.068065 2.500480 4.328045 4.725485 4.936011 4.975493 5.289004 5.628040 3.296313 2.729384 4.335028 1.757653 0.000000 6.538559 4.964465 4.301541 4.717822 5.666442 7.016959 4.224414 5.820488 6.102613 2.766635 5.145344 7.159402 5.729770 2.165950 4.681755 1.094248 2.142905 6.911652 5.795671 3.405524 2.639386 7.618520 4.570048 4.027538 4.795055 6.827795 6.669311 3.085101 2.558410 5.057528 5.244709 6.154666 7.371400 7.411681 7.953572 5.796360 4.991696 6.712174 3.062336 2.509002 0.000000 6.526439 5.073374 5.201534 5.010784 5.937864 6.938074 4.731987 5.730102 6.066349 3.477519 5.990012 7.135888 5.188926 2.154466 5.193887 1.094304 2.136827 7.291234 5.734575 2.728489 3.319886 7.792856 4.080476 4.503212 4.784238 6.985050 6.382036 3.802116 3.746969 6.133423 6.155061 6.873439 7.276581 7.632563 7.791610 5.219606 4.293659 6.038739 2.501156 2.410275 1.760998 0.000000 12.527277 5.743658 3.149342 3.649348 2.155197 3.321264 4.829993 4.142710 5.254153 5.745498 4.801779 3.498714 5.100093 6.224087 2.790172 7.461886 8.620491 1.077214 3.238159 9.423265 9.121912 2.242645 10.567194 10.298441 10.950295 5.129247 6.152010 6.679755 5.529868 4.382405 5.875135 4.563657 3.161847 2.986255 4.460987 4.789944 5.828925 5.763014 6.668614 5.537724 7.319261 7.881821 0.000000 10.738646 5.119557 3.580095 3.299347 2.143314 2.140180 4.540617 3.573173 4.989164 4.685047 5.674207 4.056047 3.083995 4.004846 2.830912 4.986559 6.375126 3.242085 1.077493 6.909357 7.377009 3.203250 8.253312 8.654572 9.021420 5.700807 5.492699 5.729311 4.825854 5.631761 6.570762 5.973639 3.505087 4.653282 4.883373 2.182990 3.373177 3.941726 4.249069 2.958331 5.147555 4.851894 4.215926 0.000000 4.875836 4.860670 6.808272 5.844139 7.411686 8.548397 5.213294 6.110406 5.893914 4.221519 6.474764 7.620338 5.468642 3.198396 6.550177 2.721471 2.153569 8.783750 7.307059 1.084958 3.387901 9.371818 2.140980 3.872394 3.376869 6.847799 5.829165 3.999196 4.960117 6.999123 6.361070 7.227443 8.007733 8.208154 7.969716 5.904316 4.382598 5.975896 2.655130 3.957932 3.749423 2.587467 9.295555 6.439244 0.000000 4.877157 5.498716 5.630955 5.974677 7.419975 9.094318 4.919016 7.086075 6.877761 3.470489 5.360931 8.461518 7.275402 3.673338 6.165501 2.745962 2.151773 8.572650 7.836579 3.388251 1.084600 9.499003 3.872562 2.142660 3.376513 7.412424 7.423010 3.006003 3.250473 5.345442 4.970467 6.430986 8.917930 8.540705 9.166365 7.615499 6.483299 8.165985 4.317192 4.464554 2.407979 3.618971 8.742661 7.308514 4.289549 0.000000 14.329459 7.635145 5.130900 5.464443 3.242417 2.157819 6.902439 5.559061 6.980764 7.634349 7.274194 4.750778 5.876967 7.618734 4.604013 8.747686 10.099054 2.198135 3.176547 10.788231 10.839831 1.078426 12.064145 12.112843 12.659743 7.091237 7.632974 8.677240 7.497197 6.940904 8.362877 7.085462 3.826865 4.742644 5.494219 5.131961 6.716227 6.354260 7.958068 6.678798 8.657755 8.842394 2.760508 4.191995 10.436929 10.532923 0.000000 2.872672 6.144360 8.701300 7.683200 9.556567 10.884468 6.714047 7.897858 7.266630 5.783148 7.674280 9.398027 7.449610 5.242245 8.530661 4.681736 3.417971 10.889816 9.615845 2.157105 3.870778 11.607158 1.082791 3.406071 2.154304 8.059942 7.069720 5.124779 6.505510 8.307320 7.228286 8.397275 9.964053 9.890574 9.612082 8.075121 6.392598 7.801104 4.721782 6.187060 5.522447 4.800602 11.268889 8.814190 2.472353 4.955338 12.677496 0.000000 2.873399 6.661222 7.813001 7.783255 9.563444 11.319796 6.487571 8.676306 8.086425 5.258932 6.758633 10.093489 8.864137 5.545793 8.238667 4.696719 3.417229 10.720316 10.025566 3.870237 2.158854 11.710835 3.406560 1.082778 2.152743 8.545371 8.434479 4.391921 5.315771 6.967946 6.037386 7.720512 10.710900 10.168733 10.627235 9.401979 7.983835 9.586188 5.823261 6.524014 4.714693 5.428656 10.816654 9.469845 4.955162 2.473600 12.757347 4.298561 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4932265 0.0849529 0.0819410 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= 712 712 712 712 712 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 2373.5552844310 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 -0.0622833718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.4358632068 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 -0.0625869764 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.1921625272 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 -0.0624430224 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2376.0692594102 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 -0.0624224737 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.6856917950 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 -0.0624507528 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.0529699767 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 -0.0623511767 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2376.0092838497 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 -0.0624314321 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.8143198576 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 -0.0624341807 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.8880432358 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 -0.0624678046 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.6899722465 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 -0.0624681719 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.6538477259 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 -0.0624716912 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.6515085409 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 -0.0624726836 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.6517283190 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 -0.0624719999 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.45D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.99D-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= 710 710 710 710 710 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04685510694 -1513.32117398128 -0.274318874337 -1513.69732517570 -0.376151194428 -1513.39176317534 0.305562000366 -1513.74284985078 -0.351086675446 -1513.76957592620 -0.026726075415 -1513.76990242827 -0.000326502068 -1513.76990977940 -0.000007351130 -1513.76991177342 -0.000001994028 -1513.76991188277 -0.000000109347 -1513.76991189425 -0.000000011481 -1513.76991189515 -0.000000000899 -1513.76991189555 -0.000000000399 -1513.76991189560 -0.000000000049 -1513.76991189551 0.000000000083 -1513.76991189562 -0.000000000109 -1513.76991190 16 1.508748549023e+03 -8.322290380029e+03 2.910956747710e+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. 7.16752398e-01 2.01759552e+00 -5.39164540e-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 -0.007147058 0.013255982 0.003956590 -0.007151123 0.013747115 -0.003076264 -0.012655816 -0.005571077 0.015673162 -0.000728602 -0.004554933 0.000952113 -0.000086158 0.002065280 0.000547963 0.002163663 -0.009663029 -0.012240083 -0.007937473 -0.002965154 0.008914438 0.006134675 0.001614366 -0.004421657 0.013728316 0.005180313 -0.003100705 -0.003231211 0.000367302 0.002436358 0.002290770 0.000966600 0.006339536 0.005972425 -0.002201039 0.000829550 -0.002043141 -0.000597609 -0.006464418 0.002595414 -0.002145937 -0.003637143 0.005508601 0.006055038 -0.007866471 -0.002094352 -0.003172431 -0.001291566 -0.000290496 -0.002343616 -0.001059120 0.006468194 -0.002201498 0.008525873 -0.013202947 0.008790371 -0.008484000 0.002146327 0.000089914 -0.004422963 -0.000384152 -0.003521315 0.003390756 0.009745628 -0.009227541 0.004521494 0.000566838 0.003535894 -0.003816576 -0.002153335 -0.000598796 0.004683951 0.003710123 -0.006644840 -0.001978600 -0.001496299 -0.000602311 0.000607708 -0.001328783 -0.000237896 -0.000379122 0.001112901 0.000861813 -0.000320715 0.000913934 -0.001272935 0.000009406 -0.000856526 -0.002286407 -0.000712063 -0.001202634 0.001462905 -0.001275954 0.000972224 -0.000211292 -0.001725882 -0.001559521 -0.001364044 -0.000551651 -0.001219697 -0.000313942 0.001528103 0.000370817 0.001740824 -0.001081241 0.000077204 -0.001428144 0.000989718 -0.001337477 0.000622949 0.001387342 0.001783480 0.001318207 0.000209287 0.000628223 0.000994029 0.000267340 0.001628817 -0.000756255 0.000795627 -0.000181914 -0.000588479 0.001394220 -0.000442486 0.000257622 -0.001655225 -0.000454166 0.000815263 0.000267115 0.000228006 0.000759074 0.001030682 0.000734284 -0.000565613 -0.000776334 0.000321987 -0.001008254 0.000449078 0.000465205 -0.000401709 0.000040508 -0.000390277 0.001223895 -0.000282190 -0.000692412 0.000721340 0.000872023 0.015673162 0.004398569 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77376676644 -1513.77377005231 -0.000003285863 -1513.77377006081 -0.000000008506 -1513.77377007992 -0.000000019110 -1513.77377008066 -0.000000000741 -1513.77377008118 -0.000000000521 -1513.77377008141 -0.000000000231 -1513.77377008098 0.000000000437 -1513.77377008120 -0.000000000226 -1513.77377008 9 1.508087218600e+03 -8.295368074242e+03 2.897906258751e+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) PT197470.800S Thu Dec 2 03:30:18 2021 6.39966444e-01 2.03155373e+00 -4.19344946e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7737701 3.393E-9 4.716E-6 13.5612501,-25.154708,11.5934579,18.0665355,5.5882305,-8.1095068 C01 [X(C19H24Cl1N3O2)] 1.815871 1.1837262 -0.1184169 -0.000004760 -0.000001519 0.000001628 -0.000003216 0.000006580 -0.000004984 0.000007154 0.000000596 -0.000000296 -0.000003659 0.000013622 0.000003207 0.000027061 0.000009707 0.000004429 0.000005986 0.000010779 -0.000001262 0.000005791 -0.000008705 0.000000636 -0.000002689 0.000004079 0.000004366 -0.000001663 -0.000008401 -0.000003589 0.000003342 0.000000799 -0.000003209 -0.000002251 0.000000375 -0.000006321 -0.000001216 0.000005345 -0.000003608 0.000002640 0.000000819 0.000007508 -0.000001132 -0.000001562 0.000005796 -0.000016252 -0.000011186 -0.000010581 0.000002558 0.000001942 -0.000002374 -0.000002146 -0.000004650 0.000001675 -0.000004007 0.000001898 -0.000000290 -0.000012600 -0.000007416 0.000002989 0.000000519 -0.000005569 -0.000000520 0.000001516 -0.000002934 0.000001793 0.000004911 -0.000005802 -0.000001256 -0.000005966 0.000001884 0.000003518 -0.000003660 -0.000000943 0.000001271 -0.000000832 -0.000009799 0.000000205 0.000001434 0.000004414 -0.000001799 -0.000000206 0.000004246 0.000001519 -0.000002359 -0.000002135 0.000000908 -0.000001517 -0.000000277 -0.000000166 0.000001381 -0.000001089 0.000002988 -0.000000872 0.000000215 0.000004887 -0.000000806 0.000001553 0.000002125 0.000002249 0.000004563 -0.000001064 0.000001825 0.000003327 -0.000000192 0.000001869 0.000003877 -0.000000388 0.000000390 -0.000000277 -0.000001523 -0.000002378 0.000001760 -0.000001446 -0.000000826 0.000003242 -0.000002097 -0.000001558 -0.000000405 -0.000000784 0.000000574 -0.000000670 -0.000001053 0.000001055 -0.000004295 -0.000000143 0.000000285 -0.000002255 0.000000096 0.000004540 0.000001988 -0.000001724 0.000002557 0.000003014 -0.000003375 -0.000001814 -0.000002517 0.000000856 -0.000000749 -0.000003445 0.000000589 0.000004626 0.000003722 -0.000001544 -0.000003590 -0.000003230 0.000001130 -0.000001538 -0.000005263 0.000001468 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-DEPAZ12 PAULAPLA Optimization oxpoconazole CONF92 water EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization oxpoconazole CONF92 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF92/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 1.7715 1.4284 1.4285 1.2297 1.5094 1.5098 1.3355 1.4461 1.3849 1.3672 1.3165 1.3855 1.5302 1.5297 1.538 1.5287 1.5321 1.0948 1.0886 1.5279 1.094 1.0909 1.089 1.092 1.091 1.0895 1.0916 1.0935 1.0885 1.0902 1.093 1.5416 1.0933 1.094 1.511 1.0942 1.0943 1.4007 1.3984 1.3657 1.0772 1.0775 1.3929 1.085 1.3953 1.0846 1.0784 1.3916 1.0828 1.3895 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.418 110.637 119.4855 129.6415 124.6179 127.5046 107.1949 105.506 102.0207 107.7899 110.0992 113.8309 110.8637 111.7295 98.6613 114.1387 111.8529 110.2565 109.7304 111.4672 104.8296 110.8484 108.318 111.1382 112.1532 109.4511 115.4651 105.3469 108.6658 110.2601 109.8805 106.8053 110.8089 108.5146 110.9221 108.8655 108.7517 108.9345 112.2262 111.1968 107.9955 109.1895 107.7057 108.3876 111.7164 111.1376 108.5002 108.9709 107.8684 108.5414 112.4752 109.9746 109.8212 109.0223 108.4414 106.9392 125.5223 117.8546 116.6228 112.9285 109.3432 108.4494 109.639 109.1579 107.1511 120.2556 121.5137 118.1944 105.3719 121.6749 132.9312 111.4391 122.0497 126.4623 121.4271 119.5481 119.0248 121.3978 119.5969 119.0051 110.4667 121.7726 127.7604 118.7311 120.7099 120.5588 118.7464 120.6681 120.5855 119.2001 119.2967 121.5031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -32.2482 -152.3916 85.505 42.9732 -77.0275 162.8775 9.9575 125.7774 -107.2467 -175.0956 -59.2757 67.7002 13.7313 130.6059 -101.674 -160.5545 -43.6799 84.0402 -2.3358 177.873 171.5194 -8.2718 -67.7773 112.0305 101.5192 -78.673 172.5886 -8.91 1.4609 179.9622 -171.9231 5.6866 -1.1298 176.4798 0.3009 -177.1798 0.6655 -179.1602 67.1965 -54.7027 -168.8554 -45.1891 -167.0883 78.759 -171.7129 66.3878 -47.7649 -177.0608 63.4631 -56.1657 -64.925 175.5989 55.9701 63.199 -56.2771 -175.9059 -32.9542 86.8531 -150.2658 -152.766 -32.9586 89.9224 84.0873 -156.1054 -33.2243 81.0208 -41.616 -160.4131 -169.024 68.3392 -50.4579 -46.8966 -169.5334 71.6695 -67.2739 54.6741 173.9405 -175.7076 -53.7596 65.5068 61.862 -176.19 -56.9236 -177.1989 -55.4853 61.9364 -57.9726 63.741 -178.8373 59.4917 -178.7947 -61.373 65.5496 -56.8112 -173.3358 -56.704 -179.0648 64.4106 -172.7972 64.8419 -51.6826 74.2479 -103.5191 -163.557 18.676 -46.4638 135.7692 -177.8822 2.0942 -0.0421 179.9344 177.8533 -2.001 0.0417 -179.8126 -1.3286 178.4839 -179.5866 0.226 0.0798 -179.7789 -179.8968 0.2446 -0.0792 179.9808 179.7759 -0.164 179.9937 -0.1188 -0.1474 179.7401 -179.9941 0.1185 -0.0541 -179.9415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00164 0.00209 0.00220 0.00278 0.00369 0.00380 0.00411 0.00517 0.00615 0.00885 0.01175 0.01363 0.01559 0.01676 0.01734 0.01752 0.02031 0.02041 0.02251 0.02270 0.02555 0.02631 0.02660 0.02871 0.02889 0.03508 0.03726 0.03829 0.03930 0.04013 0.04270 0.04362 0.04395 0.04434 0.04498 0.04543 0.04601 0.04649 0.04663 0.04772 0.04992 0.05295 0.05500 0.06101 0.06591 0.06853 0.06988 0.07631 0.07833 0.08419 0.08918 0.09446 0.10028 0.10196 0.10366 0.10638 0.11131 0.11434 0.11655 0.11756 0.11882 0.12036 0.12142 0.12347 0.12430 0.12527 0.13093 0.14133 0.14290 0.14591 0.14953 0.15067 0.15186 0.15317 0.15557 0.16759 0.17913 0.18101 0.18566 0.19220 0.19675 0.20121 0.20179 0.20580 0.21658 0.22444 0.23330 0.23558 0.24010 0.24330 0.24762 0.24986 0.26461 0.26940 0.27346 0.28149 0.28955 0.29514 0.29904 0.30745 0.31629 0.32445 0.32677 0.32844 0.32903 0.33216 0.33328 0.33403 0.33577 0.33609 0.33830 0.33879 0.34008 0.34198 0.34247 0.34378 0.34552 0.34866 0.34907 0.35064 0.35410 0.35589 0.35683 0.35990 0.36138 0.37163 0.37544 0.37573 0.38679 0.40261 0.40738 0.41646 0.42921 0.46059 0.46061 0.46187 0.50080 0.51868 0.56819 0.74120 0.75993 Angle between quadratic step and forces= 70.60 degrees. 1 2 0.00031260 0.00000007 0.00000003 0.00000001 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 3.34757 2.69930 2.69950 2.32382 2.85244 2.85302 2.52369 2.73267 2.61699 2.58368 2.48791 2.61825 2.89172 2.89064 2.90645 2.88882 2.89519 2.06894 2.05713 2.88736 2.06741 2.06157 2.05800 2.06364 2.06169 2.05883 2.06287 2.06645 2.05690 2.06012 2.06554 2.91318 2.06612 2.06744 2.85545 2.06783 2.06793 2.64688 2.64262 2.58074 2.03564 2.03617 2.63221 2.05027 2.63682 2.04960 2.03793 2.62966 2.04618 2.62583 2.04615 1.87480 1.93098 2.08541 2.26267 2.17499 2.22538 1.87090 1.84143 1.78060 1.88129 1.92159 1.98672 1.93494 1.95005 1.72196 1.99210 1.95220 1.92434 1.91516 1.94547 1.82962 1.93467 1.89051 1.93973 1.95744 1.91028 2.01525 1.83865 1.89658 1.92440 1.91778 1.86410 1.93398 1.89394 1.93596 1.90006 1.89807 1.90127 1.95872 1.94075 1.88488 1.90572 1.87982 1.89172 1.94982 1.93972 1.89369 1.90190 1.88266 1.89441 1.96306 1.91942 1.91674 1.90280 1.89266 1.86644 2.19078 2.05695 2.03545 1.97097 1.90840 1.89280 1.91356 1.90517 1.87014 2.09886 2.12081 2.06288 1.83909 2.12363 2.32009 1.94498 2.13017 2.20718 2.11930 2.08651 2.07737 2.11879 2.08736 2.07703 1.92801 2.12533 2.22984 2.07225 2.10679 2.10415 2.07252 2.10606 2.10461 2.08043 2.08212 2.12063 -0.56284 -2.65973 1.49234 0.75002 -1.34438 2.84275 0.17379 2.19523 -1.87181 -3.05600 -1.03456 1.18159 0.23966 2.27950 -1.77455 -2.80220 -0.76236 1.46678 -0.04077 3.10447 2.99358 -0.14437 -1.18294 1.95530 1.77184 -1.37310 3.01224 -0.15551 0.02550 3.14093 -3.00062 0.09925 -0.01972 3.08015 0.00525 -3.09237 0.01161 -3.12694 1.17280 -0.95474 -2.94708 -0.78870 -2.91624 1.37460 -2.99696 1.15869 -0.83365 -3.09029 1.10764 -0.98028 -1.13315 3.06478 0.97686 1.10303 -0.98222 -3.07014 -0.57516 1.51587 -2.62263 -2.66627 -0.57524 1.56944 1.46760 -2.72455 -0.57987 1.41408 -0.72634 -2.79974 -2.95003 1.19274 -0.88066 -0.81850 -2.95892 1.25087 -1.17415 0.95424 3.03583 -3.06668 -0.93828 1.14331 1.07970 -3.07510 -0.99351 -3.09270 -0.96840 1.08099 -1.01181 1.11249 -3.12130 1.03833 -3.12056 -1.07116 1.14406 -0.99154 -3.02528 -0.98967 -3.12527 1.12418 -3.01588 1.13171 -0.90203 1.29587 -1.80675 -2.85461 0.32596 -0.81095 2.36962 -3.10463 0.03655 -0.00073 3.14045 3.10413 -0.03492 0.00073 -3.13832 -0.02319 3.11513 -3.13438 0.00394 0.00139 -3.13773 -3.13979 0.00427 -0.00138 3.14126 3.13768 -0.00286 3.14148 -0.00207 -0.00257 3.13706 -3.14149 0.00207 -0.00094 -3.14057 0.00000 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 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 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0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00007 0.00007 0.00008 -0.00009 -0.00010 -0.00006 -0.00003 -0.00006 -0.00007 0.00019 0.00016 0.00015 -0.00002 -0.00003 -0.00006 -0.00027 -0.00029 -0.00032 -0.00009 -0.00003 0.00019 0.00025 -0.00006 -0.00012 -0.00076 -0.00081 -0.00049 -0.00053 0.00010 0.00006 0.00043 0.00064 -0.00015 0.00005 0.00013 -0.00008 -0.00007 -0.00001 -0.00007 -0.00007 -0.00005 -0.00006 -0.00006 -0.00004 -0.00006 -0.00005 -0.00004 0.00023 0.00023 0.00021 0.00025 0.00025 0.00023 0.00026 0.00026 0.00024 0.00005 0.00008 0.00003 0.00002 0.00004 -0.00000 0.00004 0.00006 0.00002 0.00007 0.00006 0.00007 0.00008 0.00007 0.00008 0.00010 0.00009 0.00010 -0.00003 -0.00003 -0.00002 -0.00005 -0.00005 -0.00004 -0.00002 -0.00002 -0.00001 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00015 -0.00015 -0.00015 -0.00008 -0.00009 -0.00008 -0.00009 -0.00010 -0.00009 -0.00007 -0.00007 -0.00006 0.00036 0.00039 0.00036 0.00039 0.00036 0.00039 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00002 -0.00008 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00005 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00004 -0.00004 0.00009 -0.00018 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00000 0.00001 0.00004 -0.00003 -0.00003 0.00004 -0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00002 -0.00000 0.00006 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00007 0.00007 0.00008 -0.00009 -0.00010 -0.00006 -0.00003 -0.00006 -0.00007 0.00019 0.00016 0.00015 -0.00002 -0.00003 -0.00006 -0.00027 -0.00029 -0.00032 -0.00009 -0.00003 0.00019 0.00025 -0.00006 -0.00012 -0.00076 -0.00081 -0.00049 -0.00053 0.00010 0.00006 0.00043 0.00064 -0.00015 0.00005 0.00013 -0.00008 -0.00007 -0.00001 -0.00007 -0.00007 -0.00005 -0.00006 -0.00006 -0.00004 -0.00006 -0.00005 -0.00004 0.00023 0.00023 0.00021 0.00025 0.00025 0.00023 0.00026 0.00026 0.00024 0.00005 0.00008 0.00003 0.00002 0.00004 -0.00000 0.00004 0.00006 0.00002 0.00007 0.00006 0.00007 0.00008 0.00007 0.00008 0.00010 0.00009 0.00010 -0.00003 -0.00003 -0.00002 -0.00005 -0.00005 -0.00004 -0.00002 -0.00002 -0.00001 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00015 -0.00015 -0.00015 -0.00008 -0.00009 -0.00008 -0.00009 -0.00010 -0.00009 -0.00007 -0.00007 -0.00006 0.00036 0.00039 0.00036 0.00039 0.00036 0.00039 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00002 -0.00008 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 3.34758 2.69933 2.69950 2.32381 2.85240 2.85301 2.52370 2.73269 2.61698 2.58369 2.48790 2.61826 2.89172 2.89063 2.90642 2.88883 2.89518 2.06895 2.05714 2.88735 2.06741 2.06157 2.05802 2.06365 2.06169 2.05883 2.06288 2.06646 2.05691 2.06012 2.06554 2.91317 2.06612 2.06744 2.85544 2.06783 2.06793 2.64687 2.64263 2.58075 2.03564 2.03618 2.63222 2.05027 2.63682 2.04960 2.03793 2.62966 2.04618 2.62583 2.04615 1.87480 1.93100 2.08546 2.26263 2.17509 2.22519 1.87090 1.84143 1.78061 1.88125 1.92163 1.98674 1.93492 1.95005 1.72197 1.99214 1.95217 1.92431 1.91520 1.94544 1.82965 1.93468 1.89050 1.93973 1.95746 1.91024 2.01525 1.83865 1.89660 1.92440 1.91778 1.86408 1.93398 1.89400 1.93596 1.90003 1.89806 1.90125 1.95872 1.94076 1.88488 1.90572 1.87981 1.89170 1.94980 1.93973 1.89371 1.90189 1.88265 1.89439 1.96308 1.91942 1.91675 1.90278 1.89265 1.86643 2.19079 2.05697 2.03542 1.97098 1.90839 1.89279 1.91357 1.90517 1.87014 2.09885 2.12082 2.06288 1.83909 2.12364 2.32007 1.94498 2.13018 2.20719 2.11930 2.08651 2.07738 2.11879 2.08736 2.07703 1.92800 2.12534 2.22984 2.07224 2.10678 2.10416 2.07251 2.10605 2.10462 2.08042 2.08212 2.12064 -0.56276 -2.65967 1.49242 0.74994 -1.34449 2.84269 0.17376 2.19517 -1.87187 -3.05580 -1.03440 1.18175 0.23964 2.27947 -1.77461 -2.80248 -0.76265 1.46646 -0.04085 3.10444 2.99377 -0.14412 -1.18300 1.95518 1.77109 -1.37391 3.01175 -0.15604 0.02560 3.14099 -3.00019 0.09988 -0.01987 3.08021 0.00538 -3.09245 0.01155 -3.12695 1.17273 -0.95481 -2.94713 -0.78876 -2.91630 1.37456 -2.99701 1.15863 -0.83369 -3.09006 1.10787 -0.98007 -1.13290 3.06503 0.97709 1.10329 -0.98196 -3.06990 -0.57510 1.51595 -2.62260 -2.66625 -0.57520 1.56944 1.46764 -2.72449 -0.57985 1.41415 -0.72628 -2.79967 -2.94995 1.19281 -0.88058 -0.81840 -2.95883 1.25097 -1.17418 0.95421 3.03581 -3.06672 -0.93833 1.14327 1.07968 -3.07512 -0.99352 -3.09282 -0.96852 1.08088 -1.01193 1.11237 -3.12142 1.03818 -3.12071 -1.07131 1.14397 -0.99164 -3.02536 -0.98976 -3.12537 1.12409 -3.01595 1.13163 -0.90209 1.29623 -1.80636 -2.85425 0.32634 -0.81058 2.37001 -3.10462 0.03657 -0.00075 3.14044 3.10411 -0.03496 0.00074 -3.13833 -0.02321 3.11505 -3.13435 0.00391 0.00140 -3.13773 -3.13979 0.00427 -0.00139 3.14125 3.13770 -0.00285 3.14148 -0.00207 -0.00258 3.13706 -3.14149 0.00207 -0.00094 -3.14057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001470 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.153872e-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 1.7715 1.4284 1.4285 1.2297 1.5094 1.5098 1.3355 1.4461 1.3849 1.3672 1.3165 1.3855 1.5302 1.5297 1.538 1.5287 1.5321 1.0948 1.0886 1.5279 1.094 1.0909 1.089 1.092 1.091 1.0895 1.0916 1.0935 1.0885 1.0902 1.093 1.5416 1.0933 1.094 1.511 1.0942 1.0943 1.4007 1.3984 1.3657 1.0772 1.0775 1.3929 1.085 1.3953 1.0846 1.0784 1.3916 1.0828 1.3895 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.418 110.637 119.4855 129.6415 124.6179 127.5046 107.1949 105.506 102.0207 107.7899 110.0992 113.8309 110.8637 111.7295 98.6613 114.1387 111.8529 110.2565 109.7304 111.4672 104.8296 110.8484 108.318 111.1382 112.1532 109.4511 115.4651 105.3469 108.6658 110.2601 109.8805 106.8053 110.8089 108.5146 110.9221 108.8655 108.7517 108.9345 112.2262 111.1968 107.9955 109.1895 107.7057 108.3876 111.7164 111.1376 108.5002 108.9709 107.8684 108.5414 112.4752 109.9746 109.8212 109.0223 108.4414 106.9392 125.5223 117.8546 116.6228 112.9285 109.3432 108.4494 109.639 109.1579 107.1511 120.2556 121.5137 118.1944 105.3719 121.6749 132.9312 111.4391 122.0497 126.4623 121.4271 119.5481 119.0248 121.3978 119.5969 119.0051 110.4667 121.7726 127.7604 118.7311 120.7099 120.5588 118.7464 120.6681 120.5855 119.2001 119.2967 121.5031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -32.2482 -152.3916 85.505 42.9732 -77.0275 162.8775 9.9575 125.7774 -107.2467 -175.0956 -59.2757 67.7002 13.7313 130.6059 -101.674 -160.5545 -43.6799 84.0402 -2.3358 177.873 171.5194 -8.2718 -67.7773 112.0305 101.5192 -78.673 172.5886 -8.91 1.4609 179.9622 -171.9231 5.6866 -1.1298 176.4798 0.3009 -177.1798 0.6655 -179.1602 67.1965 -54.7027 -168.8554 -45.1891 -167.0883 78.759 -171.7129 66.3878 -47.7649 -177.0608 63.4631 -56.1657 -64.925 175.5989 55.9701 63.199 -56.2771 -175.9059 -32.9542 86.8531 -150.2658 -152.766 -32.9586 89.9224 84.0873 -156.1054 -33.2243 81.0208 -41.616 -160.4131 -169.024 68.3392 -50.4579 -46.8966 -169.5334 71.6695 -67.2739 54.6741 173.9405 -175.7076 -53.7596 65.5068 61.862 -176.19 -56.9236 -177.1989 -55.4853 61.9364 -57.9726 63.741 -178.8373 59.4917 -178.7947 -61.373 65.5496 -56.8112 -173.3358 -56.704 -179.0648 64.4106 -172.7972 64.8419 -51.6826 74.2479 -103.5191 -163.557 18.676 -46.4638 135.7692 -177.8822 2.0942 -0.0421 179.9344 177.8533 -2.001 0.0417 -179.8126 -1.3286 178.4839 -179.5866 0.226 0.0798 -179.7789 -179.8968 0.2446 -0.0792 179.9808 179.7759 -0.164 179.9937 -0.1188 -0.1474 179.7401 -179.9941 0.1185 -0.0541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2375.6517283190 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 -0.0624719999 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.458057 0.000000 9.730708 4.155640 0.000000 9.091589 2.284049 2.281243 0.000000 11.096430 4.630273 2.294560 2.367573 0.000000 12.727801 6.483297 4.309323 4.373001 2.217759 0.000000 7.813606 1.428410 2.810805 1.509448 3.771734 5.828088 0.000000 9.581331 2.351776 3.705965 1.509754 2.954849 4.480814 2.482775 0.000000 8.757088 1.428515 4.508239 2.311763 4.339852 6.012086 2.302743 1.538025 0.000000 6.802912 2.391155 3.020238 2.546871 4.399580 6.306711 1.530234 3.652772 3.591581 0.000000 8.307951 2.425271 3.075471 2.502585 4.409442 6.607320 1.529660 3.453396 3.047436 2.532721 0.000000 11.049132 3.661243 4.283892 2.550282 2.989272 4.196214 3.690400 1.528698 2.516049 4.996004 4.228447 0.000000 9.510689 3.071970 4.505807 2.519632 3.449914 4.363259 3.413651 1.532071 2.510728 4.117976 4.700586 2.529508 0.000000 6.791283 3.030148 3.611095 2.991355 4.449077 5.948819 2.585874 3.812948 4.049575 1.527925 3.922161 5.256190 3.680169 0.000000 9.850114 3.551371 1.229715 1.335478 1.446066 3.612203 2.458930 2.575949 3.611647 3.066680 3.079935 3.138519 3.372357 3.438244 0.000000 6.074092 4.395206 4.602505 4.472112 5.675894 6.996648 3.946006 5.350233 5.531615 2.551847 5.080743 6.783175 5.092126 1.541586 4.709729 0.000000 4.563722 4.668189 5.722507 5.383573 6.942033 8.391401 4.501554 6.150225 5.966069 3.109875 5.475406 7.648597 5.951857 2.544545 5.843097 1.511038 0.000000 12.343698 5.648687 3.070008 3.429426 1.384852 2.260078 4.787506 3.843318 5.167162 5.572994 5.090363 3.326559 4.511767 5.787992 2.506845 7.002501 8.255168 0.000000 11.415110 5.303706 3.311985 3.220212 1.367227 1.316544 4.621988 3.503003 5.001735 5.016752 5.530288 3.615660 3.389909 4.637426 2.523457 5.729599 7.099092 2.215083 0.000000 4.027180 4.893213 6.729353 5.973425 7.657720 8.990279 5.118532 6.434024 6.100871 3.966461 6.204526 7.962545 6.026626 3.237963 6.640408 2.525450 1.400667 9.006600 7.708355 0.000000 4.029032 5.258250 6.089327 6.045247 7.661794 9.284728 4.952988 6.971840 6.652916 3.535289 5.578502 8.424815 7.015035 3.508367 6.430594 2.539253 1.398416 8.891607 7.993685 2.401724 0.000000 13.257643 6.651977 4.182082 4.454461 2.187589 1.385519 5.900163 4.632279 6.084346 6.584581 6.373136 4.018211 4.938501 6.540642 3.585355 7.681575 9.024882 1.365669 2.151339 9.711493 9.779928 0.000000 2.734909 5.645631 7.864540 7.048509 8.895725 10.313592 6.023203 7.446986 6.881201 4.954077 6.933433 8.966277 7.118467 4.493908 7.805307 3.815640 2.436515 10.220370 9.022485 1.392906 2.787994 10.987016 0.000000 2.734561 5.969042 7.320487 7.111728 8.901208 10.575930 5.883080 7.922448 7.381097 4.613984 6.374563 9.384888 7.982480 4.696151 7.627586 3.826565 2.436327 10.120083 9.271946 2.787462 1.395344 11.050210 2.426525 0.000000 1.771456 6.127079 8.105034 7.541381 9.438866 11.022748 6.345768 8.117966 7.469030 5.207639 6.993801 9.615258 8.009207 5.077886 8.225868 4.302725 2.792267 10.710951 9.712878 2.395853 2.396396 11.584682 1.391559 1.389529 0.000000 9.304378 2.086281 4.744738 2.787399 4.673365 6.440693 2.705861 2.186018 1.094839 4.160137 2.871109 2.589198 3.437761 4.893090 3.943531 6.358435 6.745010 5.258379 5.534398 6.955725 7.273081 6.280049 7.649916 7.943534 8.104052 0.000000 8.750004 2.050161 5.507101 3.254533 5.143110 6.574749 3.232614 2.193908 1.088587 4.323447 4.049310 3.034603 2.596821 4.543792 4.554738 5.956764 6.266474 5.985202 5.610436 6.156279 7.052123 6.763996 6.844470 7.669151 7.558998 1.782542 0.000000 5.863020 2.528860 3.995401 3.429658 5.448578 7.378653 2.103489 4.353738 3.919173 1.094028 2.761293 5.720212 4.824911 2.165442 4.089141 2.786097 2.766309 6.584461 6.086823 3.533608 2.931430 7.635257 4.275831 3.789197 4.364842 4.414260 4.528629 0.000000 7.254829 3.322581 2.514679 2.935089 4.355665 6.295456 2.144835 4.290808 4.409698 1.090934 2.663545 5.470772 4.862509 2.158323 2.995615 2.790908 3.487713 5.426629 5.059617 4.598707 3.645146 6.477241 5.582042 4.820062 5.654448 4.837359 5.252324 1.754187 0.000000 8.824376 3.370305 2.483673 2.798477 4.197795 6.409545 2.170137 4.016475 3.943258 2.813842 1.089048 4.647864 5.249224 4.195017 2.875361 5.218333 5.761936 4.754793 5.395805 6.680479 5.762091 6.075236 7.479487 6.664522 7.454881 3.770449 4.993474 3.205181 2.504719 0.000000 7.555324 2.689723 3.963558 3.435360 5.454353 7.643408 2.143194 4.286237 3.575474 2.725178 1.092033 5.161970 5.425639 4.203013 4.082269 5.161016 5.255414 6.175479 6.522010 5.945330 5.150833 7.454307 6.481294 5.754156 6.378998 3.387787 4.430349 2.506880 2.897921 1.774165 0.000000 9.099002 2.669143 3.612568 2.730423 4.505061 6.647582 2.173023 3.300720 2.787072 3.482541 1.090999 3.740176 4.727329 4.745155 3.387695 6.023738 6.430693 4.976554 5.692144 7.042767 6.596682 6.267265 7.739694 7.332950 7.858265 2.245229 3.780122 3.720215 3.701262 1.772063 1.776515 0.000000 11.737722 4.503515 4.381021 3.004340 2.568911 3.269939 4.371981 2.187210 3.474703 5.513290 5.001333 1.089485 2.709679 5.578182 3.216309 7.047588 8.070133 2.748124 2.930196 8.422080 8.919379 3.135500 9.522829 9.971484 10.228695 3.664883 3.929919 6.357896 5.892437 5.257307 5.997729 4.613365 0.000000 11.301996 3.874888 4.076482 2.700571 3.113316 4.580393 3.691315 2.176079 2.839921 5.102042 3.822500 1.091625 3.477554 5.642749 3.113328 7.154559 7.988340 3.158408 4.059039 8.425928 8.609137 4.088598 9.386951 9.554927 9.898035 2.521860 3.559819 5.791085 5.432967 4.132970 4.788727 3.165940 1.777767 0.000000 11.339386 4.008572 5.338411 3.442342 4.046253 5.007162 4.375555 2.136727 2.647302 5.717090 4.894819 1.093520 2.841342 5.937153 4.193792 7.470072 8.218504 4.320166 4.524007 8.371878 9.031772 4.870023 9.288968 9.895206 9.996991 2.634136 2.802472 6.322477 6.312617 5.460315 5.715712 4.288728 1.762788 1.772154 0.000000 10.192871 3.970936 4.411701 2.850473 2.966906 3.433107 4.010079 2.183130 3.472825 4.564191 5.280160 2.812648 1.088462 3.959572 3.281489 5.265307 6.330668 4.019095 2.540690 6.506018 7.434842 4.201899 7.704676 8.513102 8.612664 4.308905 3.661897 5.414165 5.141397 5.644423 6.100903 5.353404 2.557397 3.760560 3.284332 0.000000 8.526328 2.786590 4.634736 2.745121 4.024982 5.038208 3.233209 2.177221 2.713769 3.590267 4.684490 3.481104 1.090167 2.911812 3.667671 4.229871 4.991519 5.242939 3.927565 4.972504 6.124103 5.722819 6.071779 7.056716 7.014677 3.779597 2.718138 4.193903 4.446074 5.280107 5.249951 4.914872 3.750446 4.322736 3.794499 1.773335 0.000000 9.972447 3.613493 5.526049 3.447398 4.313396 4.970423 4.243377 2.145856 2.770756 5.046278 5.434700 2.726599 1.093035 4.622550 4.358444 5.994015 6.726080 5.206368 4.190933 6.616651 7.818013 5.518818 7.606625 8.683573 8.571043 3.614520 2.458304 5.636452 5.860371 6.084533 6.105782 5.306853 2.932221 3.767703 2.603388 1.763396 1.772291 0.000000 6.600057 2.709225 4.389632 3.199618 4.849949 6.229162 2.811784 3.585071 3.643546 2.161314 4.264782 5.097085 3.199437 1.093342 3.956433 2.161157 2.758450 6.197418 4.939618 2.950287 3.897563 6.887364 4.155017 4.881754 4.965860 4.610960 3.895019 2.525003 3.062702 4.766907 4.496867 4.939319 5.484704 5.628317 5.602917 3.664673 2.241316 3.980736 0.000000 7.846121 3.482113 3.111812 2.693327 3.608767 4.930187 2.857894 3.546151 4.195451 2.159890 4.207737 4.851192 3.301855 1.094042 2.836237 2.154170 3.465836 4.975536 3.633866 4.159523 4.436795 5.604476 5.480132 5.697444 6.114036 5.041972 4.747422 3.068065 2.500480 4.328045 4.725485 4.936011 4.975493 5.289004 5.628040 3.296313 2.729384 4.335028 1.757653 0.000000 6.538559 4.964465 4.301541 4.717822 5.666442 7.016959 4.224414 5.820488 6.102613 2.766635 5.145344 7.159402 5.729770 2.165950 4.681755 1.094248 2.142905 6.911652 5.795671 3.405524 2.639386 7.618520 4.570048 4.027538 4.795055 6.827795 6.669311 3.085101 2.558410 5.057528 5.244709 6.154666 7.371400 7.411681 7.953572 5.796360 4.991696 6.712174 3.062336 2.509002 0.000000 6.526439 5.073374 5.201534 5.010784 5.937864 6.938074 4.731987 5.730102 6.066349 3.477519 5.990012 7.135888 5.188926 2.154466 5.193887 1.094304 2.136827 7.291234 5.734575 2.728489 3.319886 7.792856 4.080476 4.503212 4.784238 6.985050 6.382036 3.802116 3.746969 6.133423 6.155061 6.873439 7.276581 7.632563 7.791610 5.219606 4.293659 6.038739 2.501156 2.410275 1.760998 0.000000 12.527277 5.743658 3.149342 3.649348 2.155197 3.321264 4.829993 4.142710 5.254153 5.745498 4.801779 3.498714 5.100093 6.224087 2.790172 7.461886 8.620491 1.077214 3.238159 9.423265 9.121912 2.242645 10.567194 10.298441 10.950295 5.129247 6.152010 6.679755 5.529868 4.382405 5.875135 4.563657 3.161847 2.986255 4.460987 4.789944 5.828925 5.763014 6.668614 5.537724 7.319261 7.881821 0.000000 10.738646 5.119557 3.580095 3.299347 2.143314 2.140180 4.540617 3.573173 4.989164 4.685047 5.674207 4.056047 3.083995 4.004846 2.830912 4.986559 6.375126 3.242085 1.077493 6.909357 7.377009 3.203250 8.253312 8.654572 9.021420 5.700807 5.492699 5.729311 4.825854 5.631761 6.570762 5.973639 3.505087 4.653282 4.883373 2.182990 3.373177 3.941726 4.249069 2.958331 5.147555 4.851894 4.215926 0.000000 4.875836 4.860670 6.808272 5.844139 7.411686 8.548397 5.213294 6.110406 5.893914 4.221519 6.474764 7.620338 5.468642 3.198396 6.550177 2.721471 2.153569 8.783750 7.307059 1.084958 3.387901 9.371818 2.140980 3.872394 3.376869 6.847799 5.829165 3.999196 4.960117 6.999123 6.361070 7.227443 8.007733 8.208154 7.969716 5.904316 4.382598 5.975896 2.655130 3.957932 3.749423 2.587467 9.295555 6.439244 0.000000 4.877157 5.498716 5.630955 5.974677 7.419975 9.094318 4.919016 7.086075 6.877761 3.470489 5.360931 8.461518 7.275402 3.673338 6.165501 2.745962 2.151773 8.572650 7.836579 3.388251 1.084600 9.499003 3.872562 2.142660 3.376513 7.412424 7.423010 3.006003 3.250473 5.345442 4.970467 6.430986 8.917930 8.540705 9.166365 7.615499 6.483299 8.165985 4.317192 4.464554 2.407979 3.618971 8.742661 7.308514 4.289549 0.000000 14.329459 7.635145 5.130900 5.464443 3.242417 2.157819 6.902439 5.559061 6.980764 7.634349 7.274194 4.750778 5.876967 7.618734 4.604013 8.747686 10.099054 2.198135 3.176547 10.788231 10.839831 1.078426 12.064145 12.112843 12.659743 7.091237 7.632974 8.677240 7.497197 6.940904 8.362877 7.085462 3.826865 4.742644 5.494219 5.131961 6.716227 6.354260 7.958068 6.678798 8.657755 8.842394 2.760508 4.191995 10.436929 10.532923 0.000000 2.872672 6.144360 8.701300 7.683200 9.556567 10.884468 6.714047 7.897858 7.266630 5.783148 7.674280 9.398027 7.449610 5.242245 8.530661 4.681736 3.417971 10.889816 9.615845 2.157105 3.870778 11.607158 1.082791 3.406071 2.154304 8.059942 7.069720 5.124779 6.505510 8.307320 7.228286 8.397275 9.964053 9.890574 9.612082 8.075121 6.392598 7.801104 4.721782 6.187060 5.522447 4.800602 11.268889 8.814190 2.472353 4.955338 12.677496 0.000000 2.873399 6.661222 7.813001 7.783255 9.563444 11.319796 6.487571 8.676306 8.086425 5.258932 6.758633 10.093489 8.864137 5.545793 8.238667 4.696719 3.417229 10.720316 10.025566 3.870237 2.158854 11.710835 3.406560 1.082778 2.152743 8.545371 8.434479 4.391921 5.315771 6.967946 6.037386 7.720512 10.710900 10.168733 10.627235 9.401979 7.983835 9.586188 5.823261 6.524014 4.714693 5.428656 10.816654 9.469845 4.955162 2.473600 12.757347 4.298561 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4932265 0.0849529 0.0819410 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= 1.45D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.99D-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= 712 712 712 712 712 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77377008124 -1513.77377008 1 1.508087218977e+03 -8.295368074913e+03 2.897906259045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15219 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= 780000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 2.55D+02 6.57D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 3.77D+01 1.05D+00. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 3.17D-01 4.70D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.41D-03 3.25D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 3.24D-06 1.93D-04. 126 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 6.64D-09 9.76D-06. 46 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 9.68D-12 3.23D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.22D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 910 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.467 -45.452 323.056 -15.140 -12.547 366.894 413.697 -48.504 330.544 -15.497 -15.564 387.156 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT180147S Thu Dec 2 05:35:43 2021 6.39966822e-01 2.03155358e+00 -4.19345161e-01 4.12467090e+02 -4.54516450e+01 3.23055554e+02 -1.51395040e+01 -1.25469257e+01 3.66893875e+02 -0.7048 -0.0018 -0.0017 0.0010 5.5793 12.9387 15.7833 20.0336 31.8773 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 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF92/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxpoconazole CONF92 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.6517283190 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 -0.0624719999 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.458057 0.000000 9.730708 4.155640 0.000000 9.091589 2.284049 2.281243 0.000000 11.096430 4.630273 2.294560 2.367573 0.000000 12.727801 6.483297 4.309323 4.373001 2.217759 0.000000 7.813606 1.428410 2.810805 1.509448 3.771734 5.828088 0.000000 9.581331 2.351776 3.705965 1.509754 2.954849 4.480814 2.482775 0.000000 8.757088 1.428515 4.508239 2.311763 4.339852 6.012086 2.302743 1.538025 0.000000 6.802912 2.391155 3.020238 2.546871 4.399580 6.306711 1.530234 3.652772 3.591581 0.000000 8.307951 2.425271 3.075471 2.502585 4.409442 6.607320 1.529660 3.453396 3.047436 2.532721 0.000000 11.049132 3.661243 4.283892 2.550282 2.989272 4.196214 3.690400 1.528698 2.516049 4.996004 4.228447 0.000000 9.510689 3.071970 4.505807 2.519632 3.449914 4.363259 3.413651 1.532071 2.510728 4.117976 4.700586 2.529508 0.000000 6.791283 3.030148 3.611095 2.991355 4.449077 5.948819 2.585874 3.812948 4.049575 1.527925 3.922161 5.256190 3.680169 0.000000 9.850114 3.551371 1.229715 1.335478 1.446066 3.612203 2.458930 2.575949 3.611647 3.066680 3.079935 3.138519 3.372357 3.438244 0.000000 6.074092 4.395206 4.602505 4.472112 5.675894 6.996648 3.946006 5.350233 5.531615 2.551847 5.080743 6.783175 5.092126 1.541586 4.709729 0.000000 4.563722 4.668189 5.722507 5.383573 6.942033 8.391401 4.501554 6.150225 5.966069 3.109875 5.475406 7.648597 5.951857 2.544545 5.843097 1.511038 0.000000 12.343698 5.648687 3.070008 3.429426 1.384852 2.260078 4.787506 3.843318 5.167162 5.572994 5.090363 3.326559 4.511767 5.787992 2.506845 7.002501 8.255168 0.000000 11.415110 5.303706 3.311985 3.220212 1.367227 1.316544 4.621988 3.503003 5.001735 5.016752 5.530288 3.615660 3.389909 4.637426 2.523457 5.729599 7.099092 2.215083 0.000000 4.027180 4.893213 6.729353 5.973425 7.657720 8.990279 5.118532 6.434024 6.100871 3.966461 6.204526 7.962545 6.026626 3.237963 6.640408 2.525450 1.400667 9.006600 7.708355 0.000000 4.029032 5.258250 6.089327 6.045247 7.661794 9.284728 4.952988 6.971840 6.652916 3.535289 5.578502 8.424815 7.015035 3.508367 6.430594 2.539253 1.398416 8.891607 7.993685 2.401724 0.000000 13.257643 6.651977 4.182082 4.454461 2.187589 1.385519 5.900163 4.632279 6.084346 6.584581 6.373136 4.018211 4.938501 6.540642 3.585355 7.681575 9.024882 1.365669 2.151339 9.711493 9.779928 0.000000 2.734909 5.645631 7.864540 7.048509 8.895725 10.313592 6.023203 7.446986 6.881201 4.954077 6.933433 8.966277 7.118467 4.493908 7.805307 3.815640 2.436515 10.220370 9.022485 1.392906 2.787994 10.987016 0.000000 2.734561 5.969042 7.320487 7.111728 8.901208 10.575930 5.883080 7.922448 7.381097 4.613984 6.374563 9.384888 7.982480 4.696151 7.627586 3.826565 2.436327 10.120083 9.271946 2.787462 1.395344 11.050210 2.426525 0.000000 1.771456 6.127079 8.105034 7.541381 9.438866 11.022748 6.345768 8.117966 7.469030 5.207639 6.993801 9.615258 8.009207 5.077886 8.225868 4.302725 2.792267 10.710951 9.712878 2.395853 2.396396 11.584682 1.391559 1.389529 0.000000 9.304378 2.086281 4.744738 2.787399 4.673365 6.440693 2.705861 2.186018 1.094839 4.160137 2.871109 2.589198 3.437761 4.893090 3.943531 6.358435 6.745010 5.258379 5.534398 6.955725 7.273081 6.280049 7.649916 7.943534 8.104052 0.000000 8.750004 2.050161 5.507101 3.254533 5.143110 6.574749 3.232614 2.193908 1.088587 4.323447 4.049310 3.034603 2.596821 4.543792 4.554738 5.956764 6.266474 5.985202 5.610436 6.156279 7.052123 6.763996 6.844470 7.669151 7.558998 1.782542 0.000000 5.863020 2.528860 3.995401 3.429658 5.448578 7.378653 2.103489 4.353738 3.919173 1.094028 2.761293 5.720212 4.824911 2.165442 4.089141 2.786097 2.766309 6.584461 6.086823 3.533608 2.931430 7.635257 4.275831 3.789197 4.364842 4.414260 4.528629 0.000000 7.254829 3.322581 2.514679 2.935089 4.355665 6.295456 2.144835 4.290808 4.409698 1.090934 2.663545 5.470772 4.862509 2.158323 2.995615 2.790908 3.487713 5.426629 5.059617 4.598707 3.645146 6.477241 5.582042 4.820062 5.654448 4.837359 5.252324 1.754187 0.000000 8.824376 3.370305 2.483673 2.798477 4.197795 6.409545 2.170137 4.016475 3.943258 2.813842 1.089048 4.647864 5.249224 4.195017 2.875361 5.218333 5.761936 4.754793 5.395805 6.680479 5.762091 6.075236 7.479487 6.664522 7.454881 3.770449 4.993474 3.205181 2.504719 0.000000 7.555324 2.689723 3.963558 3.435360 5.454353 7.643408 2.143194 4.286237 3.575474 2.725178 1.092033 5.161970 5.425639 4.203013 4.082269 5.161016 5.255414 6.175479 6.522010 5.945330 5.150833 7.454307 6.481294 5.754156 6.378998 3.387787 4.430349 2.506880 2.897921 1.774165 0.000000 9.099002 2.669143 3.612568 2.730423 4.505061 6.647582 2.173023 3.300720 2.787072 3.482541 1.090999 3.740176 4.727329 4.745155 3.387695 6.023738 6.430693 4.976554 5.692144 7.042767 6.596682 6.267265 7.739694 7.332950 7.858265 2.245229 3.780122 3.720215 3.701262 1.772063 1.776515 0.000000 11.737722 4.503515 4.381021 3.004340 2.568911 3.269939 4.371981 2.187210 3.474703 5.513290 5.001333 1.089485 2.709679 5.578182 3.216309 7.047588 8.070133 2.748124 2.930196 8.422080 8.919379 3.135500 9.522829 9.971484 10.228695 3.664883 3.929919 6.357896 5.892437 5.257307 5.997729 4.613365 0.000000 11.301996 3.874888 4.076482 2.700571 3.113316 4.580393 3.691315 2.176079 2.839921 5.102042 3.822500 1.091625 3.477554 5.642749 3.113328 7.154559 7.988340 3.158408 4.059039 8.425928 8.609137 4.088598 9.386951 9.554927 9.898035 2.521860 3.559819 5.791085 5.432967 4.132970 4.788727 3.165940 1.777767 0.000000 11.339386 4.008572 5.338411 3.442342 4.046253 5.007162 4.375555 2.136727 2.647302 5.717090 4.894819 1.093520 2.841342 5.937153 4.193792 7.470072 8.218504 4.320166 4.524007 8.371878 9.031772 4.870023 9.288968 9.895206 9.996991 2.634136 2.802472 6.322477 6.312617 5.460315 5.715712 4.288728 1.762788 1.772154 0.000000 10.192871 3.970936 4.411701 2.850473 2.966906 3.433107 4.010079 2.183130 3.472825 4.564191 5.280160 2.812648 1.088462 3.959572 3.281489 5.265307 6.330668 4.019095 2.540690 6.506018 7.434842 4.201899 7.704676 8.513102 8.612664 4.308905 3.661897 5.414165 5.141397 5.644423 6.100903 5.353404 2.557397 3.760560 3.284332 0.000000 8.526328 2.786590 4.634736 2.745121 4.024982 5.038208 3.233209 2.177221 2.713769 3.590267 4.684490 3.481104 1.090167 2.911812 3.667671 4.229871 4.991519 5.242939 3.927565 4.972504 6.124103 5.722819 6.071779 7.056716 7.014677 3.779597 2.718138 4.193903 4.446074 5.280107 5.249951 4.914872 3.750446 4.322736 3.794499 1.773335 0.000000 9.972447 3.613493 5.526049 3.447398 4.313396 4.970423 4.243377 2.145856 2.770756 5.046278 5.434700 2.726599 1.093035 4.622550 4.358444 5.994015 6.726080 5.206368 4.190933 6.616651 7.818013 5.518818 7.606625 8.683573 8.571043 3.614520 2.458304 5.636452 5.860371 6.084533 6.105782 5.306853 2.932221 3.767703 2.603388 1.763396 1.772291 0.000000 6.600057 2.709225 4.389632 3.199618 4.849949 6.229162 2.811784 3.585071 3.643546 2.161314 4.264782 5.097085 3.199437 1.093342 3.956433 2.161157 2.758450 6.197418 4.939618 2.950287 3.897563 6.887364 4.155017 4.881754 4.965860 4.610960 3.895019 2.525003 3.062702 4.766907 4.496867 4.939319 5.484704 5.628317 5.602917 3.664673 2.241316 3.980736 0.000000 7.846121 3.482113 3.111812 2.693327 3.608767 4.930187 2.857894 3.546151 4.195451 2.159890 4.207737 4.851192 3.301855 1.094042 2.836237 2.154170 3.465836 4.975536 3.633866 4.159523 4.436795 5.604476 5.480132 5.697444 6.114036 5.041972 4.747422 3.068065 2.500480 4.328045 4.725485 4.936011 4.975493 5.289004 5.628040 3.296313 2.729384 4.335028 1.757653 0.000000 6.538559 4.964465 4.301541 4.717822 5.666442 7.016959 4.224414 5.820488 6.102613 2.766635 5.145344 7.159402 5.729770 2.165950 4.681755 1.094248 2.142905 6.911652 5.795671 3.405524 2.639386 7.618520 4.570048 4.027538 4.795055 6.827795 6.669311 3.085101 2.558410 5.057528 5.244709 6.154666 7.371400 7.411681 7.953572 5.796360 4.991696 6.712174 3.062336 2.509002 0.000000 6.526439 5.073374 5.201534 5.010784 5.937864 6.938074 4.731987 5.730102 6.066349 3.477519 5.990012 7.135888 5.188926 2.154466 5.193887 1.094304 2.136827 7.291234 5.734575 2.728489 3.319886 7.792856 4.080476 4.503212 4.784238 6.985050 6.382036 3.802116 3.746969 6.133423 6.155061 6.873439 7.276581 7.632563 7.791610 5.219606 4.293659 6.038739 2.501156 2.410275 1.760998 0.000000 12.527277 5.743658 3.149342 3.649348 2.155197 3.321264 4.829993 4.142710 5.254153 5.745498 4.801779 3.498714 5.100093 6.224087 2.790172 7.461886 8.620491 1.077214 3.238159 9.423265 9.121912 2.242645 10.567194 10.298441 10.950295 5.129247 6.152010 6.679755 5.529868 4.382405 5.875135 4.563657 3.161847 2.986255 4.460987 4.789944 5.828925 5.763014 6.668614 5.537724 7.319261 7.881821 0.000000 10.738646 5.119557 3.580095 3.299347 2.143314 2.140180 4.540617 3.573173 4.989164 4.685047 5.674207 4.056047 3.083995 4.004846 2.830912 4.986559 6.375126 3.242085 1.077493 6.909357 7.377009 3.203250 8.253312 8.654572 9.021420 5.700807 5.492699 5.729311 4.825854 5.631761 6.570762 5.973639 3.505087 4.653282 4.883373 2.182990 3.373177 3.941726 4.249069 2.958331 5.147555 4.851894 4.215926 0.000000 4.875836 4.860670 6.808272 5.844139 7.411686 8.548397 5.213294 6.110406 5.893914 4.221519 6.474764 7.620338 5.468642 3.198396 6.550177 2.721471 2.153569 8.783750 7.307059 1.084958 3.387901 9.371818 2.140980 3.872394 3.376869 6.847799 5.829165 3.999196 4.960117 6.999123 6.361070 7.227443 8.007733 8.208154 7.969716 5.904316 4.382598 5.975896 2.655130 3.957932 3.749423 2.587467 9.295555 6.439244 0.000000 4.877157 5.498716 5.630955 5.974677 7.419975 9.094318 4.919016 7.086075 6.877761 3.470489 5.360931 8.461518 7.275402 3.673338 6.165501 2.745962 2.151773 8.572650 7.836579 3.388251 1.084600 9.499003 3.872562 2.142660 3.376513 7.412424 7.423010 3.006003 3.250473 5.345442 4.970467 6.430986 8.917930 8.540705 9.166365 7.615499 6.483299 8.165985 4.317192 4.464554 2.407979 3.618971 8.742661 7.308514 4.289549 0.000000 14.329459 7.635145 5.130900 5.464443 3.242417 2.157819 6.902439 5.559061 6.980764 7.634349 7.274194 4.750778 5.876967 7.618734 4.604013 8.747686 10.099054 2.198135 3.176547 10.788231 10.839831 1.078426 12.064145 12.112843 12.659743 7.091237 7.632974 8.677240 7.497197 6.940904 8.362877 7.085462 3.826865 4.742644 5.494219 5.131961 6.716227 6.354260 7.958068 6.678798 8.657755 8.842394 2.760508 4.191995 10.436929 10.532923 0.000000 2.872672 6.144360 8.701300 7.683200 9.556567 10.884468 6.714047 7.897858 7.266630 5.783148 7.674280 9.398027 7.449610 5.242245 8.530661 4.681736 3.417971 10.889816 9.615845 2.157105 3.870778 11.607158 1.082791 3.406071 2.154304 8.059942 7.069720 5.124779 6.505510 8.307320 7.228286 8.397275 9.964053 9.890574 9.612082 8.075121 6.392598 7.801104 4.721782 6.187060 5.522447 4.800602 11.268889 8.814190 2.472353 4.955338 12.677496 0.000000 2.873399 6.661222 7.813001 7.783255 9.563444 11.319796 6.487571 8.676306 8.086425 5.258932 6.758633 10.093489 8.864137 5.545793 8.238667 4.696719 3.417229 10.720316 10.025566 3.870237 2.158854 11.710835 3.406560 1.082778 2.152743 8.545371 8.434479 4.391921 5.315771 6.967946 6.037386 7.720512 10.710900 10.168733 10.627235 9.401979 7.983835 9.586188 5.823261 6.524014 4.714693 5.428656 10.816654 9.469845 4.955162 2.473600 12.757347 4.298561 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4932265 0.0849529 0.0819410 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= 1.45D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.99D-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= 710 710 710 710 710 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77377008108 -1513.77377008 1 1.508087218517e+03 -8.295368075082e+03 2.897906259674e+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. PT1484.200S Thu Dec 2 05:36:52 2021 GINC-DEPAZ12 PAULAPLA 02-Dec-2021 0 Wavefunction oxpoconazole CONF92 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7737701 RMSD=2.098e-09 Dipole=1.8158708,1.1837264,-0.1184166 Quadrupole=13.5612508,-25.154709,11.5934582,18.0665361,5.5882307,-8.1095079 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.9571298651 5.0042347897 0.3631624471 0 1.5369953327 1.3375467881 0.2972526733 0 0.9984717633 -2.60950145 1.4805308796 0 1.9481993336 -0.9091773111 0.2926822105 0 2.5385053026 -3.1630865677 -0.1278367455 0 3.1001971742 -4.6318354034 -1.6917204984 0 1.1373040756 0.1549678305 0.9915943926 0 2.972712589 -0.2824165645 -0.6221404797 0 2.8983633416 1.1617188459 -0.0982445526 0 -0.3743228947 -0.0031943227 0.8138722256 0 1.5266026863 0.2550215651 2.4674989645 0 4.3871047586 -0.8360325853 -0.4491585773 0 2.5296311062 -0.3242453264 -2.0881450391 0 -0.840121704 -0.30866147 -0.6088988126 0 1.7636919605 -2.1924954473 0.6129232588 0 -2.3755812309 -0.3857041768 -0.7225443487 0 -3.052829115 0.9383347963 -0.4551630997 0 3.5510860271 -3.9386275009 0.4116371949 0 2.2975840383 -3.6331303691 -1.3889172935 0 -3.0057108755 1.9609112322 -1.4111888749 0 -3.6991746836 1.1970006375 0.7576422273 0 3.8936849772 -4.8219425536 -0.5719443663 0 -3.583908911 3.2054708019 -1.1725582725 0 -4.2855540512 2.4358621826 1.0191124843 0 -4.2177343295 3.4259212475 0.04649979 0 3.5730460165 1.3087187837 0.7513822593 0 3.1265987683 1.8916738298 -0.87290384 0 -0.806819464 0.9403210986 1.1597367119 0 -0.7265150727 -0.7797903768 1.4943107349 0 1.2736236139 -0.6621749302 2.9973836037 0 0.9764076687 1.0850118109 2.9157589515 0 2.5963520023 0.4394374062 2.5766139474 0 4.5283479677 -1.7782580431 -0.9775884547 0 4.6297057997 -0.9764667933 0.6058617041 0 5.0879359742 -0.1100750511 -0.8705931889 0 2.4980392352 -1.3428777661 -2.4704274253 0 1.5480256654 0.1326295466 -2.2153430502 0 3.2537179803 0.2358211057 -2.6854295355 0 -0.4699464439 0.4573347612 -1.2956417434 0 -0.4202703183 -1.2632045918 -0.9398056583 0 -2.7532777622 -1.1394707155 -0.0250063078 0 -2.6316733936 -0.7227519721 -1.7316612748 0 3.9267569155 -3.7662217016 1.4063923415 0 1.510663728 -3.2339172036 -2.007283038 0 -2.5088260096 1.7844076441 -2.359390623 0 -3.7464357953 0.4223790731 1.51532625 0 4.6621984903 -5.5779252005 -0.5422639975 0 -3.5437108165 3.986599193 -1.9213305299 0 -4.7833413004 2.623239427 1.9622489738 Gaussian 16 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF92/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum oxpoconazole CONF92 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2375.6517283190 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 -0.0624719999 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.458057 0.000000 9.730708 4.155640 0.000000 9.091589 2.284049 2.281243 0.000000 11.096430 4.630273 2.294560 2.367573 0.000000 12.727801 6.483297 4.309323 4.373001 2.217759 0.000000 7.813606 1.428410 2.810805 1.509448 3.771734 5.828088 0.000000 9.581331 2.351776 3.705965 1.509754 2.954849 4.480814 2.482775 0.000000 8.757088 1.428515 4.508239 2.311763 4.339852 6.012086 2.302743 1.538025 0.000000 6.802912 2.391155 3.020238 2.546871 4.399580 6.306711 1.530234 3.652772 3.591581 0.000000 8.307951 2.425271 3.075471 2.502585 4.409442 6.607320 1.529660 3.453396 3.047436 2.532721 0.000000 11.049132 3.661243 4.283892 2.550282 2.989272 4.196214 3.690400 1.528698 2.516049 4.996004 4.228447 0.000000 9.510689 3.071970 4.505807 2.519632 3.449914 4.363259 3.413651 1.532071 2.510728 4.117976 4.700586 2.529508 0.000000 6.791283 3.030148 3.611095 2.991355 4.449077 5.948819 2.585874 3.812948 4.049575 1.527925 3.922161 5.256190 3.680169 0.000000 9.850114 3.551371 1.229715 1.335478 1.446066 3.612203 2.458930 2.575949 3.611647 3.066680 3.079935 3.138519 3.372357 3.438244 0.000000 6.074092 4.395206 4.602505 4.472112 5.675894 6.996648 3.946006 5.350233 5.531615 2.551847 5.080743 6.783175 5.092126 1.541586 4.709729 0.000000 4.563722 4.668189 5.722507 5.383573 6.942033 8.391401 4.501554 6.150225 5.966069 3.109875 5.475406 7.648597 5.951857 2.544545 5.843097 1.511038 0.000000 12.343698 5.648687 3.070008 3.429426 1.384852 2.260078 4.787506 3.843318 5.167162 5.572994 5.090363 3.326559 4.511767 5.787992 2.506845 7.002501 8.255168 0.000000 11.415110 5.303706 3.311985 3.220212 1.367227 1.316544 4.621988 3.503003 5.001735 5.016752 5.530288 3.615660 3.389909 4.637426 2.523457 5.729599 7.099092 2.215083 0.000000 4.027180 4.893213 6.729353 5.973425 7.657720 8.990279 5.118532 6.434024 6.100871 3.966461 6.204526 7.962545 6.026626 3.237963 6.640408 2.525450 1.400667 9.006600 7.708355 0.000000 4.029032 5.258250 6.089327 6.045247 7.661794 9.284728 4.952988 6.971840 6.652916 3.535289 5.578502 8.424815 7.015035 3.508367 6.430594 2.539253 1.398416 8.891607 7.993685 2.401724 0.000000 13.257643 6.651977 4.182082 4.454461 2.187589 1.385519 5.900163 4.632279 6.084346 6.584581 6.373136 4.018211 4.938501 6.540642 3.585355 7.681575 9.024882 1.365669 2.151339 9.711493 9.779928 0.000000 2.734909 5.645631 7.864540 7.048509 8.895725 10.313592 6.023203 7.446986 6.881201 4.954077 6.933433 8.966277 7.118467 4.493908 7.805307 3.815640 2.436515 10.220370 9.022485 1.392906 2.787994 10.987016 0.000000 2.734561 5.969042 7.320487 7.111728 8.901208 10.575930 5.883080 7.922448 7.381097 4.613984 6.374563 9.384888 7.982480 4.696151 7.627586 3.826565 2.436327 10.120083 9.271946 2.787462 1.395344 11.050210 2.426525 0.000000 1.771456 6.127079 8.105034 7.541381 9.438866 11.022748 6.345768 8.117966 7.469030 5.207639 6.993801 9.615258 8.009207 5.077886 8.225868 4.302725 2.792267 10.710951 9.712878 2.395853 2.396396 11.584682 1.391559 1.389529 0.000000 9.304378 2.086281 4.744738 2.787399 4.673365 6.440693 2.705861 2.186018 1.094839 4.160137 2.871109 2.589198 3.437761 4.893090 3.943531 6.358435 6.745010 5.258379 5.534398 6.955725 7.273081 6.280049 7.649916 7.943534 8.104052 0.000000 8.750004 2.050161 5.507101 3.254533 5.143110 6.574749 3.232614 2.193908 1.088587 4.323447 4.049310 3.034603 2.596821 4.543792 4.554738 5.956764 6.266474 5.985202 5.610436 6.156279 7.052123 6.763996 6.844470 7.669151 7.558998 1.782542 0.000000 5.863020 2.528860 3.995401 3.429658 5.448578 7.378653 2.103489 4.353738 3.919173 1.094028 2.761293 5.720212 4.824911 2.165442 4.089141 2.786097 2.766309 6.584461 6.086823 3.533608 2.931430 7.635257 4.275831 3.789197 4.364842 4.414260 4.528629 0.000000 7.254829 3.322581 2.514679 2.935089 4.355665 6.295456 2.144835 4.290808 4.409698 1.090934 2.663545 5.470772 4.862509 2.158323 2.995615 2.790908 3.487713 5.426629 5.059617 4.598707 3.645146 6.477241 5.582042 4.820062 5.654448 4.837359 5.252324 1.754187 0.000000 8.824376 3.370305 2.483673 2.798477 4.197795 6.409545 2.170137 4.016475 3.943258 2.813842 1.089048 4.647864 5.249224 4.195017 2.875361 5.218333 5.761936 4.754793 5.395805 6.680479 5.762091 6.075236 7.479487 6.664522 7.454881 3.770449 4.993474 3.205181 2.504719 0.000000 7.555324 2.689723 3.963558 3.435360 5.454353 7.643408 2.143194 4.286237 3.575474 2.725178 1.092033 5.161970 5.425639 4.203013 4.082269 5.161016 5.255414 6.175479 6.522010 5.945330 5.150833 7.454307 6.481294 5.754156 6.378998 3.387787 4.430349 2.506880 2.897921 1.774165 0.000000 9.099002 2.669143 3.612568 2.730423 4.505061 6.647582 2.173023 3.300720 2.787072 3.482541 1.090999 3.740176 4.727329 4.745155 3.387695 6.023738 6.430693 4.976554 5.692144 7.042767 6.596682 6.267265 7.739694 7.332950 7.858265 2.245229 3.780122 3.720215 3.701262 1.772063 1.776515 0.000000 11.737722 4.503515 4.381021 3.004340 2.568911 3.269939 4.371981 2.187210 3.474703 5.513290 5.001333 1.089485 2.709679 5.578182 3.216309 7.047588 8.070133 2.748124 2.930196 8.422080 8.919379 3.135500 9.522829 9.971484 10.228695 3.664883 3.929919 6.357896 5.892437 5.257307 5.997729 4.613365 0.000000 11.301996 3.874888 4.076482 2.700571 3.113316 4.580393 3.691315 2.176079 2.839921 5.102042 3.822500 1.091625 3.477554 5.642749 3.113328 7.154559 7.988340 3.158408 4.059039 8.425928 8.609137 4.088598 9.386951 9.554927 9.898035 2.521860 3.559819 5.791085 5.432967 4.132970 4.788727 3.165940 1.777767 0.000000 11.339386 4.008572 5.338411 3.442342 4.046253 5.007162 4.375555 2.136727 2.647302 5.717090 4.894819 1.093520 2.841342 5.937153 4.193792 7.470072 8.218504 4.320166 4.524007 8.371878 9.031772 4.870023 9.288968 9.895206 9.996991 2.634136 2.802472 6.322477 6.312617 5.460315 5.715712 4.288728 1.762788 1.772154 0.000000 10.192871 3.970936 4.411701 2.850473 2.966906 3.433107 4.010079 2.183130 3.472825 4.564191 5.280160 2.812648 1.088462 3.959572 3.281489 5.265307 6.330668 4.019095 2.540690 6.506018 7.434842 4.201899 7.704676 8.513102 8.612664 4.308905 3.661897 5.414165 5.141397 5.644423 6.100903 5.353404 2.557397 3.760560 3.284332 0.000000 8.526328 2.786590 4.634736 2.745121 4.024982 5.038208 3.233209 2.177221 2.713769 3.590267 4.684490 3.481104 1.090167 2.911812 3.667671 4.229871 4.991519 5.242939 3.927565 4.972504 6.124103 5.722819 6.071779 7.056716 7.014677 3.779597 2.718138 4.193903 4.446074 5.280107 5.249951 4.914872 3.750446 4.322736 3.794499 1.773335 0.000000 9.972447 3.613493 5.526049 3.447398 4.313396 4.970423 4.243377 2.145856 2.770756 5.046278 5.434700 2.726599 1.093035 4.622550 4.358444 5.994015 6.726080 5.206368 4.190933 6.616651 7.818013 5.518818 7.606625 8.683573 8.571043 3.614520 2.458304 5.636452 5.860371 6.084533 6.105782 5.306853 2.932221 3.767703 2.603388 1.763396 1.772291 0.000000 6.600057 2.709225 4.389632 3.199618 4.849949 6.229162 2.811784 3.585071 3.643546 2.161314 4.264782 5.097085 3.199437 1.093342 3.956433 2.161157 2.758450 6.197418 4.939618 2.950287 3.897563 6.887364 4.155017 4.881754 4.965860 4.610960 3.895019 2.525003 3.062702 4.766907 4.496867 4.939319 5.484704 5.628317 5.602917 3.664673 2.241316 3.980736 0.000000 7.846121 3.482113 3.111812 2.693327 3.608767 4.930187 2.857894 3.546151 4.195451 2.159890 4.207737 4.851192 3.301855 1.094042 2.836237 2.154170 3.465836 4.975536 3.633866 4.159523 4.436795 5.604476 5.480132 5.697444 6.114036 5.041972 4.747422 3.068065 2.500480 4.328045 4.725485 4.936011 4.975493 5.289004 5.628040 3.296313 2.729384 4.335028 1.757653 0.000000 6.538559 4.964465 4.301541 4.717822 5.666442 7.016959 4.224414 5.820488 6.102613 2.766635 5.145344 7.159402 5.729770 2.165950 4.681755 1.094248 2.142905 6.911652 5.795671 3.405524 2.639386 7.618520 4.570048 4.027538 4.795055 6.827795 6.669311 3.085101 2.558410 5.057528 5.244709 6.154666 7.371400 7.411681 7.953572 5.796360 4.991696 6.712174 3.062336 2.509002 0.000000 6.526439 5.073374 5.201534 5.010784 5.937864 6.938074 4.731987 5.730102 6.066349 3.477519 5.990012 7.135888 5.188926 2.154466 5.193887 1.094304 2.136827 7.291234 5.734575 2.728489 3.319886 7.792856 4.080476 4.503212 4.784238 6.985050 6.382036 3.802116 3.746969 6.133423 6.155061 6.873439 7.276581 7.632563 7.791610 5.219606 4.293659 6.038739 2.501156 2.410275 1.760998 0.000000 12.527277 5.743658 3.149342 3.649348 2.155197 3.321264 4.829993 4.142710 5.254153 5.745498 4.801779 3.498714 5.100093 6.224087 2.790172 7.461886 8.620491 1.077214 3.238159 9.423265 9.121912 2.242645 10.567194 10.298441 10.950295 5.129247 6.152010 6.679755 5.529868 4.382405 5.875135 4.563657 3.161847 2.986255 4.460987 4.789944 5.828925 5.763014 6.668614 5.537724 7.319261 7.881821 0.000000 10.738646 5.119557 3.580095 3.299347 2.143314 2.140180 4.540617 3.573173 4.989164 4.685047 5.674207 4.056047 3.083995 4.004846 2.830912 4.986559 6.375126 3.242085 1.077493 6.909357 7.377009 3.203250 8.253312 8.654572 9.021420 5.700807 5.492699 5.729311 4.825854 5.631761 6.570762 5.973639 3.505087 4.653282 4.883373 2.182990 3.373177 3.941726 4.249069 2.958331 5.147555 4.851894 4.215926 0.000000 4.875836 4.860670 6.808272 5.844139 7.411686 8.548397 5.213294 6.110406 5.893914 4.221519 6.474764 7.620338 5.468642 3.198396 6.550177 2.721471 2.153569 8.783750 7.307059 1.084958 3.387901 9.371818 2.140980 3.872394 3.376869 6.847799 5.829165 3.999196 4.960117 6.999123 6.361070 7.227443 8.007733 8.208154 7.969716 5.904316 4.382598 5.975896 2.655130 3.957932 3.749423 2.587467 9.295555 6.439244 0.000000 4.877157 5.498716 5.630955 5.974677 7.419975 9.094318 4.919016 7.086075 6.877761 3.470489 5.360931 8.461518 7.275402 3.673338 6.165501 2.745962 2.151773 8.572650 7.836579 3.388251 1.084600 9.499003 3.872562 2.142660 3.376513 7.412424 7.423010 3.006003 3.250473 5.345442 4.970467 6.430986 8.917930 8.540705 9.166365 7.615499 6.483299 8.165985 4.317192 4.464554 2.407979 3.618971 8.742661 7.308514 4.289549 0.000000 14.329459 7.635145 5.130900 5.464443 3.242417 2.157819 6.902439 5.559061 6.980764 7.634349 7.274194 4.750778 5.876967 7.618734 4.604013 8.747686 10.099054 2.198135 3.176547 10.788231 10.839831 1.078426 12.064145 12.112843 12.659743 7.091237 7.632974 8.677240 7.497197 6.940904 8.362877 7.085462 3.826865 4.742644 5.494219 5.131961 6.716227 6.354260 7.958068 6.678798 8.657755 8.842394 2.760508 4.191995 10.436929 10.532923 0.000000 2.872672 6.144360 8.701300 7.683200 9.556567 10.884468 6.714047 7.897858 7.266630 5.783148 7.674280 9.398027 7.449610 5.242245 8.530661 4.681736 3.417971 10.889816 9.615845 2.157105 3.870778 11.607158 1.082791 3.406071 2.154304 8.059942 7.069720 5.124779 6.505510 8.307320 7.228286 8.397275 9.964053 9.890574 9.612082 8.075121 6.392598 7.801104 4.721782 6.187060 5.522447 4.800602 11.268889 8.814190 2.472353 4.955338 12.677496 0.000000 2.873399 6.661222 7.813001 7.783255 9.563444 11.319796 6.487571 8.676306 8.086425 5.258932 6.758633 10.093489 8.864137 5.545793 8.238667 4.696719 3.417229 10.720316 10.025566 3.870237 2.158854 11.710835 3.406560 1.082778 2.152743 8.545371 8.434479 4.391921 5.315771 6.967946 6.037386 7.720512 10.710900 10.168733 10.627235 9.401979 7.983835 9.586188 5.823261 6.524014 4.714693 5.428656 10.816654 9.469845 4.955162 2.473600 12.757347 4.298561 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4932265 0.0849529 0.0819410 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= 1.45D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.99D-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= 710 710 710 710 710 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77377008108 -1513.77377008 1 1.508087218517e+03 -8.295368075082e+03 2.897906259674e+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 5.0926 243.46 0.0081 0.000 93 98 -0.10873 94 97 -0.14016 94 98 0.30989 96 97 0.56105 96 98 0.21942 -1513.58662176 2 Singlet-A 5.3726 230.77 0.0097 0.000 95 97 -0.18149 95 99 0.65648 95 101 -0.13476 3 Singlet-A 5.5972 221.51 0.2066 0.000 94 97 -0.24754 96 97 -0.25822 96 98 0.59185 4 Singlet-A 5.7040 217.36 0.0003 0.000 95 97 0.68147 95 99 0.17882 5 Singlet-A 5.7737 214.74 0.0011 0.000 95 98 0.69963 6 Singlet-A 5.7903 214.12 0.0026 0.000 89 99 -0.10870 91 99 -0.30496 92 99 0.14216 96 99 0.58123 7 Singlet-A 5.8147 213.22 0.0003 0.000 91 99 -0.23033 92 99 0.13074 96 99 -0.11694 96 100 0.36152 96 101 0.25677 96 102 0.38863 96 103 0.14422 8 Singlet-A 5.8192 213.06 0.0016 0.000 89 99 0.13235 91 99 0.38388 92 99 -0.22677 96 99 0.36730 96 100 0.19228 96 101 0.10790 96 102 0.20228 9 Singlet-A 6.0636 204.47 0.0053 0.000 96 100 -0.34514 96 101 -0.17504 96 102 0.52099 96 103 -0.25281 10 Singlet-A 6.1127 202.83 0.0649 0.000 95 99 -0.10658 95 100 0.51446 95 101 -0.27734 95 103 -0.29083 95 105 0.12112 PT72798.500S Thu Dec 2 06:27:36 2021 GINC-DEPAZ12 PAULAPLA 02-Dec-2021 0 Electronic spectrum oxpoconazole CONF92 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7737701 RMSD=1.726e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.9571298651 5.0042347897 0.3631624471 0 1.5369953327 1.3375467881 0.2972526733 0 0.9984717633 -2.60950145 1.4805308796 0 1.9481993336 -0.9091773111 0.2926822105 0 2.5385053026 -3.1630865677 -0.1278367455 0 3.1001971742 -4.6318354034 -1.6917204984 0 1.1373040756 0.1549678305 0.9915943926 0 2.972712589 -0.2824165645 -0.6221404797 0 2.8983633416 1.1617188459 -0.0982445526 0 -0.3743228947 -0.0031943227 0.8138722256 0 1.5266026863 0.2550215651 2.4674989645 0 4.3871047586 -0.8360325853 -0.4491585773 0 2.5296311062 -0.3242453264 -2.0881450391 0 -0.840121704 -0.30866147 -0.6088988126 0 1.7636919605 -2.1924954473 0.6129232588 0 -2.3755812309 -0.3857041768 -0.7225443487 0 -3.052829115 0.9383347963 -0.4551630997 0 3.5510860271 -3.9386275009 0.4116371949 0 2.2975840383 -3.6331303691 -1.3889172935 0 -3.0057108755 1.9609112322 -1.4111888749 0 -3.6991746836 1.1970006375 0.7576422273 0 3.8936849772 -4.8219425536 -0.5719443663 0 -3.583908911 3.2054708019 -1.1725582725 0 -4.2855540512 2.4358621826 1.0191124843 0 -4.2177343295 3.4259212475 0.04649979 0 3.5730460165 1.3087187837 0.7513822593 0 3.1265987683 1.8916738298 -0.87290384 0 -0.806819464 0.9403210986 1.1597367119 0 -0.7265150727 -0.7797903768 1.4943107349 0 1.2736236139 -0.6621749302 2.9973836037 0 0.9764076687 1.0850118109 2.9157589515 0 2.5963520023 0.4394374062 2.5766139474 0 4.5283479677 -1.7782580431 -0.9775884547 0 4.6297057997 -0.9764667933 0.6058617041 0 5.0879359742 -0.1100750511 -0.8705931889 0 2.4980392352 -1.3428777661 -2.4704274253 0 1.5480256654 0.1326295466 -2.2153430502 0 3.2537179803 0.2358211057 -2.6854295355 0 -0.4699464439 0.4573347612 -1.2956417434 0 -0.4202703183 -1.2632045918 -0.9398056583 0 -2.7532777622 -1.1394707155 -0.0250063078 0 -2.6316733936 -0.7227519721 -1.7316612748 0 3.9267569155 -3.7662217016 1.4063923415 0 1.510663728 -3.2339172036 -2.007283038 0 -2.5088260096 1.7844076441 -2.359390623 0 -3.7464357953 0.4223790731 1.51532625 0 4.6621984903 -5.5779252005 -0.5422639975 0 -3.5437108165 3.986599193 -1.9213305299 0 -4.7833413004 2.623239427 1.9622489738 Gaussian 16 2-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF92/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxpoconazole CONF92 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1349 A 1199 A 1199 1731 1349 96 96 2375.6517283190 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 -0.0624719999 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.458057 0.000000 9.730708 4.155640 0.000000 9.091589 2.284049 2.281243 0.000000 11.096430 4.630273 2.294560 2.367573 0.000000 12.727801 6.483297 4.309323 4.373001 2.217759 0.000000 7.813606 1.428410 2.810805 1.509448 3.771734 5.828088 0.000000 9.581331 2.351776 3.705965 1.509754 2.954849 4.480814 2.482775 0.000000 8.757088 1.428515 4.508239 2.311763 4.339852 6.012086 2.302743 1.538025 0.000000 6.802912 2.391155 3.020238 2.546871 4.399580 6.306711 1.530234 3.652772 3.591581 0.000000 8.307951 2.425271 3.075471 2.502585 4.409442 6.607320 1.529660 3.453396 3.047436 2.532721 0.000000 11.049132 3.661243 4.283892 2.550282 2.989272 4.196214 3.690400 1.528698 2.516049 4.996004 4.228447 0.000000 9.510689 3.071970 4.505807 2.519632 3.449914 4.363259 3.413651 1.532071 2.510728 4.117976 4.700586 2.529508 0.000000 6.791283 3.030148 3.611095 2.991355 4.449077 5.948819 2.585874 3.812948 4.049575 1.527925 3.922161 5.256190 3.680169 0.000000 9.850114 3.551371 1.229715 1.335478 1.446066 3.612203 2.458930 2.575949 3.611647 3.066680 3.079935 3.138519 3.372357 3.438244 0.000000 6.074092 4.395206 4.602505 4.472112 5.675894 6.996648 3.946006 5.350233 5.531615 2.551847 5.080743 6.783175 5.092126 1.541586 4.709729 0.000000 4.563722 4.668189 5.722507 5.383573 6.942033 8.391401 4.501554 6.150225 5.966069 3.109875 5.475406 7.648597 5.951857 2.544545 5.843097 1.511038 0.000000 12.343698 5.648687 3.070008 3.429426 1.384852 2.260078 4.787506 3.843318 5.167162 5.572994 5.090363 3.326559 4.511767 5.787992 2.506845 7.002501 8.255168 0.000000 11.415110 5.303706 3.311985 3.220212 1.367227 1.316544 4.621988 3.503003 5.001735 5.016752 5.530288 3.615660 3.389909 4.637426 2.523457 5.729599 7.099092 2.215083 0.000000 4.027180 4.893213 6.729353 5.973425 7.657720 8.990279 5.118532 6.434024 6.100871 3.966461 6.204526 7.962545 6.026626 3.237963 6.640408 2.525450 1.400667 9.006600 7.708355 0.000000 4.029032 5.258250 6.089327 6.045247 7.661794 9.284728 4.952988 6.971840 6.652916 3.535289 5.578502 8.424815 7.015035 3.508367 6.430594 2.539253 1.398416 8.891607 7.993685 2.401724 0.000000 13.257643 6.651977 4.182082 4.454461 2.187589 1.385519 5.900163 4.632279 6.084346 6.584581 6.373136 4.018211 4.938501 6.540642 3.585355 7.681575 9.024882 1.365669 2.151339 9.711493 9.779928 0.000000 2.734909 5.645631 7.864540 7.048509 8.895725 10.313592 6.023203 7.446986 6.881201 4.954077 6.933433 8.966277 7.118467 4.493908 7.805307 3.815640 2.436515 10.220370 9.022485 1.392906 2.787994 10.987016 0.000000 2.734561 5.969042 7.320487 7.111728 8.901208 10.575930 5.883080 7.922448 7.381097 4.613984 6.374563 9.384888 7.982480 4.696151 7.627586 3.826565 2.436327 10.120083 9.271946 2.787462 1.395344 11.050210 2.426525 0.000000 1.771456 6.127079 8.105034 7.541381 9.438866 11.022748 6.345768 8.117966 7.469030 5.207639 6.993801 9.615258 8.009207 5.077886 8.225868 4.302725 2.792267 10.710951 9.712878 2.395853 2.396396 11.584682 1.391559 1.389529 0.000000 9.304378 2.086281 4.744738 2.787399 4.673365 6.440693 2.705861 2.186018 1.094839 4.160137 2.871109 2.589198 3.437761 4.893090 3.943531 6.358435 6.745010 5.258379 5.534398 6.955725 7.273081 6.280049 7.649916 7.943534 8.104052 0.000000 8.750004 2.050161 5.507101 3.254533 5.143110 6.574749 3.232614 2.193908 1.088587 4.323447 4.049310 3.034603 2.596821 4.543792 4.554738 5.956764 6.266474 5.985202 5.610436 6.156279 7.052123 6.763996 6.844470 7.669151 7.558998 1.782542 0.000000 5.863020 2.528860 3.995401 3.429658 5.448578 7.378653 2.103489 4.353738 3.919173 1.094028 2.761293 5.720212 4.824911 2.165442 4.089141 2.786097 2.766309 6.584461 6.086823 3.533608 2.931430 7.635257 4.275831 3.789197 4.364842 4.414260 4.528629 0.000000 7.254829 3.322581 2.514679 2.935089 4.355665 6.295456 2.144835 4.290808 4.409698 1.090934 2.663545 5.470772 4.862509 2.158323 2.995615 2.790908 3.487713 5.426629 5.059617 4.598707 3.645146 6.477241 5.582042 4.820062 5.654448 4.837359 5.252324 1.754187 0.000000 8.824376 3.370305 2.483673 2.798477 4.197795 6.409545 2.170137 4.016475 3.943258 2.813842 1.089048 4.647864 5.249224 4.195017 2.875361 5.218333 5.761936 4.754793 5.395805 6.680479 5.762091 6.075236 7.479487 6.664522 7.454881 3.770449 4.993474 3.205181 2.504719 0.000000 7.555324 2.689723 3.963558 3.435360 5.454353 7.643408 2.143194 4.286237 3.575474 2.725178 1.092033 5.161970 5.425639 4.203013 4.082269 5.161016 5.255414 6.175479 6.522010 5.945330 5.150833 7.454307 6.481294 5.754156 6.378998 3.387787 4.430349 2.506880 2.897921 1.774165 0.000000 9.099002 2.669143 3.612568 2.730423 4.505061 6.647582 2.173023 3.300720 2.787072 3.482541 1.090999 3.740176 4.727329 4.745155 3.387695 6.023738 6.430693 4.976554 5.692144 7.042767 6.596682 6.267265 7.739694 7.332950 7.858265 2.245229 3.780122 3.720215 3.701262 1.772063 1.776515 0.000000 11.737722 4.503515 4.381021 3.004340 2.568911 3.269939 4.371981 2.187210 3.474703 5.513290 5.001333 1.089485 2.709679 5.578182 3.216309 7.047588 8.070133 2.748124 2.930196 8.422080 8.919379 3.135500 9.522829 9.971484 10.228695 3.664883 3.929919 6.357896 5.892437 5.257307 5.997729 4.613365 0.000000 11.301996 3.874888 4.076482 2.700571 3.113316 4.580393 3.691315 2.176079 2.839921 5.102042 3.822500 1.091625 3.477554 5.642749 3.113328 7.154559 7.988340 3.158408 4.059039 8.425928 8.609137 4.088598 9.386951 9.554927 9.898035 2.521860 3.559819 5.791085 5.432967 4.132970 4.788727 3.165940 1.777767 0.000000 11.339386 4.008572 5.338411 3.442342 4.046253 5.007162 4.375555 2.136727 2.647302 5.717090 4.894819 1.093520 2.841342 5.937153 4.193792 7.470072 8.218504 4.320166 4.524007 8.371878 9.031772 4.870023 9.288968 9.895206 9.996991 2.634136 2.802472 6.322477 6.312617 5.460315 5.715712 4.288728 1.762788 1.772154 0.000000 10.192871 3.970936 4.411701 2.850473 2.966906 3.433107 4.010079 2.183130 3.472825 4.564191 5.280160 2.812648 1.088462 3.959572 3.281489 5.265307 6.330668 4.019095 2.540690 6.506018 7.434842 4.201899 7.704676 8.513102 8.612664 4.308905 3.661897 5.414165 5.141397 5.644423 6.100903 5.353404 2.557397 3.760560 3.284332 0.000000 8.526328 2.786590 4.634736 2.745121 4.024982 5.038208 3.233209 2.177221 2.713769 3.590267 4.684490 3.481104 1.090167 2.911812 3.667671 4.229871 4.991519 5.242939 3.927565 4.972504 6.124103 5.722819 6.071779 7.056716 7.014677 3.779597 2.718138 4.193903 4.446074 5.280107 5.249951 4.914872 3.750446 4.322736 3.794499 1.773335 0.000000 9.972447 3.613493 5.526049 3.447398 4.313396 4.970423 4.243377 2.145856 2.770756 5.046278 5.434700 2.726599 1.093035 4.622550 4.358444 5.994015 6.726080 5.206368 4.190933 6.616651 7.818013 5.518818 7.606625 8.683573 8.571043 3.614520 2.458304 5.636452 5.860371 6.084533 6.105782 5.306853 2.932221 3.767703 2.603388 1.763396 1.772291 0.000000 6.600057 2.709225 4.389632 3.199618 4.849949 6.229162 2.811784 3.585071 3.643546 2.161314 4.264782 5.097085 3.199437 1.093342 3.956433 2.161157 2.758450 6.197418 4.939618 2.950287 3.897563 6.887364 4.155017 4.881754 4.965860 4.610960 3.895019 2.525003 3.062702 4.766907 4.496867 4.939319 5.484704 5.628317 5.602917 3.664673 2.241316 3.980736 0.000000 7.846121 3.482113 3.111812 2.693327 3.608767 4.930187 2.857894 3.546151 4.195451 2.159890 4.207737 4.851192 3.301855 1.094042 2.836237 2.154170 3.465836 4.975536 3.633866 4.159523 4.436795 5.604476 5.480132 5.697444 6.114036 5.041972 4.747422 3.068065 2.500480 4.328045 4.725485 4.936011 4.975493 5.289004 5.628040 3.296313 2.729384 4.335028 1.757653 0.000000 6.538559 4.964465 4.301541 4.717822 5.666442 7.016959 4.224414 5.820488 6.102613 2.766635 5.145344 7.159402 5.729770 2.165950 4.681755 1.094248 2.142905 6.911652 5.795671 3.405524 2.639386 7.618520 4.570048 4.027538 4.795055 6.827795 6.669311 3.085101 2.558410 5.057528 5.244709 6.154666 7.371400 7.411681 7.953572 5.796360 4.991696 6.712174 3.062336 2.509002 0.000000 6.526439 5.073374 5.201534 5.010784 5.937864 6.938074 4.731987 5.730102 6.066349 3.477519 5.990012 7.135888 5.188926 2.154466 5.193887 1.094304 2.136827 7.291234 5.734575 2.728489 3.319886 7.792856 4.080476 4.503212 4.784238 6.985050 6.382036 3.802116 3.746969 6.133423 6.155061 6.873439 7.276581 7.632563 7.791610 5.219606 4.293659 6.038739 2.501156 2.410275 1.760998 0.000000 12.527277 5.743658 3.149342 3.649348 2.155197 3.321264 4.829993 4.142710 5.254153 5.745498 4.801779 3.498714 5.100093 6.224087 2.790172 7.461886 8.620491 1.077214 3.238159 9.423265 9.121912 2.242645 10.567194 10.298441 10.950295 5.129247 6.152010 6.679755 5.529868 4.382405 5.875135 4.563657 3.161847 2.986255 4.460987 4.789944 5.828925 5.763014 6.668614 5.537724 7.319261 7.881821 0.000000 10.738646 5.119557 3.580095 3.299347 2.143314 2.140180 4.540617 3.573173 4.989164 4.685047 5.674207 4.056047 3.083995 4.004846 2.830912 4.986559 6.375126 3.242085 1.077493 6.909357 7.377009 3.203250 8.253312 8.654572 9.021420 5.700807 5.492699 5.729311 4.825854 5.631761 6.570762 5.973639 3.505087 4.653282 4.883373 2.182990 3.373177 3.941726 4.249069 2.958331 5.147555 4.851894 4.215926 0.000000 4.875836 4.860670 6.808272 5.844139 7.411686 8.548397 5.213294 6.110406 5.893914 4.221519 6.474764 7.620338 5.468642 3.198396 6.550177 2.721471 2.153569 8.783750 7.307059 1.084958 3.387901 9.371818 2.140980 3.872394 3.376869 6.847799 5.829165 3.999196 4.960117 6.999123 6.361070 7.227443 8.007733 8.208154 7.969716 5.904316 4.382598 5.975896 2.655130 3.957932 3.749423 2.587467 9.295555 6.439244 0.000000 4.877157 5.498716 5.630955 5.974677 7.419975 9.094318 4.919016 7.086075 6.877761 3.470489 5.360931 8.461518 7.275402 3.673338 6.165501 2.745962 2.151773 8.572650 7.836579 3.388251 1.084600 9.499003 3.872562 2.142660 3.376513 7.412424 7.423010 3.006003 3.250473 5.345442 4.970467 6.430986 8.917930 8.540705 9.166365 7.615499 6.483299 8.165985 4.317192 4.464554 2.407979 3.618971 8.742661 7.308514 4.289549 0.000000 14.329459 7.635145 5.130900 5.464443 3.242417 2.157819 6.902439 5.559061 6.980764 7.634349 7.274194 4.750778 5.876967 7.618734 4.604013 8.747686 10.099054 2.198135 3.176547 10.788231 10.839831 1.078426 12.064145 12.112843 12.659743 7.091237 7.632974 8.677240 7.497197 6.940904 8.362877 7.085462 3.826865 4.742644 5.494219 5.131961 6.716227 6.354260 7.958068 6.678798 8.657755 8.842394 2.760508 4.191995 10.436929 10.532923 0.000000 2.872672 6.144360 8.701300 7.683200 9.556567 10.884468 6.714047 7.897858 7.266630 5.783148 7.674280 9.398027 7.449610 5.242245 8.530661 4.681736 3.417971 10.889816 9.615845 2.157105 3.870778 11.607158 1.082791 3.406071 2.154304 8.059942 7.069720 5.124779 6.505510 8.307320 7.228286 8.397275 9.964053 9.890574 9.612082 8.075121 6.392598 7.801104 4.721782 6.187060 5.522447 4.800602 11.268889 8.814190 2.472353 4.955338 12.677496 0.000000 2.873399 6.661222 7.813001 7.783255 9.563444 11.319796 6.487571 8.676306 8.086425 5.258932 6.758633 10.093489 8.864137 5.545793 8.238667 4.696719 3.417229 10.720316 10.025566 3.870237 2.158854 11.710835 3.406560 1.082778 2.152743 8.545371 8.434479 4.391921 5.315771 6.967946 6.037386 7.720512 10.710900 10.168733 10.627235 9.401979 7.983835 9.586188 5.823261 6.524014 4.714693 5.428656 10.816654 9.469845 4.955162 2.473600 12.757347 4.298561 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4932265 0.0849529 0.0819410 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= 1.07D-06 NBF= 1199 NBsUse= 1198 1.00D-06 EigRej= 5.23D-07 NBFU= 1198 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= 1315 1303 1312 1315 1315 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78013499525 -1513.84794877659 -0.067813781338 -1513.84790235828 0.000046418308 -1513.84826479826 -0.000362439976 -1513.84830918628 -0.000044388019 -1513.84831373453 -0.000004548248 -1513.84831429116 -0.000000556630 -1513.84831432906 -0.000000037905 -1513.84831433544 -0.000000006382 -1513.84831433561 -0.000000000163 -1513.84831433537 0.000000000236 -1513.84831433541 -0.000000000040 -1513.84831434 12 1.507773338038e+03 -8.295456446556e+03 2.898233967374e+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. PT60574.100S Thu Dec 2 07:09:46 2021 GINC-DEPAZ12 PAULAPLA 02-Dec-2021 0 Single Point oxpoconazole CONF92water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8483143 RMSD=2.563e-09 Dipole=1.7771915,1.1809263,-0.1387914 Quadrupole=13.331023,-24.863883,11.53286,18.1667966,5.5706667,-7.9148108 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.9571298651 5.0042347897 0.3631624471 0 1.5369953327 1.3375467881 0.2972526733 0 0.9984717633 -2.60950145 1.4805308796 0 1.9481993336 -0.9091773111 0.2926822105 0 2.5385053026 -3.1630865677 -0.1278367455 0 3.1001971742 -4.6318354034 -1.6917204984 0 1.1373040756 0.1549678305 0.9915943926 0 2.972712589 -0.2824165645 -0.6221404797 0 2.8983633416 1.1617188459 -0.0982445526 0 -0.3743228947 -0.0031943227 0.8138722256 0 1.5266026863 0.2550215651 2.4674989645 0 4.3871047586 -0.8360325853 -0.4491585773 0 2.5296311062 -0.3242453264 -2.0881450391 0 -0.840121704 -0.30866147 -0.6088988126 0 1.7636919605 -2.1924954473 0.6129232588 0 -2.3755812309 -0.3857041768 -0.7225443487 0 -3.052829115 0.9383347963 -0.4551630997 0 3.5510860271 -3.9386275009 0.4116371949 0 2.2975840383 -3.6331303691 -1.3889172935 0 -3.0057108755 1.9609112322 -1.4111888749 0 -3.6991746836 1.1970006375 0.7576422273 0 3.8936849772 -4.8219425536 -0.5719443663 0 -3.583908911 3.2054708019 -1.1725582725 0 -4.2855540512 2.4358621826 1.0191124843 0 -4.2177343295 3.4259212475 0.04649979 0 3.5730460165 1.3087187837 0.7513822593 0 3.1265987683 1.8916738298 -0.87290384 0 -0.806819464 0.9403210986 1.1597367119 0 -0.7265150727 -0.7797903768 1.4943107349 0 1.2736236139 -0.6621749302 2.9973836037 0 0.9764076687 1.0850118109 2.9157589515 0 2.5963520023 0.4394374062 2.5766139474 0 4.5283479677 -1.7782580431 -0.9775884547 0 4.6297057997 -0.9764667933 0.6058617041 0 5.0879359742 -0.1100750511 -0.8705931889 0 2.4980392352 -1.3428777661 -2.4704274253 0 1.5480256654 0.1326295466 -2.2153430502 0 3.2537179803 0.2358211057 -2.6854295355 0 -0.4699464439 0.4573347612 -1.2956417434 0 -0.4202703183 -1.2632045918 -0.9398056583 0 -2.7532777622 -1.1394707155 -0.0250063078 0 -2.6316733936 -0.7227519721 -1.7316612748 0 3.9267569155 -3.7662217016 1.4063923415 0 1.510663728 -3.2339172036 -2.007283038 0 -2.5088260096 1.7844076441 -2.359390623 0 -3.7464357953 0.4223790731 1.51532625 0 4.6621984903 -5.5779252005 -0.5422639975 0 -3.5437108165 3.986599193 -1.9213305299 0 -4.7833413004 2.623239427 1.9622489738