Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization bitertanol_RR CONF60 water EM64L-G16RevC.01 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 90 90 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C20H23N3O2)] C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 314.2328999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5765,-1.1614,-1.5485;-1.0412,-1.0529,-.5628;-2.0839,.9876,-.1117;-2.4026,1.4319,-1.3345;-2.0831,3.1524,.0646;-4.5997,-.7421,.6571;-3.3512,-1.1586,-.1596;-2.0449,-.4275,.1895;-4.2757,-.7561,2.1519;-5.1727,.6239,.271;-5.6752,-1.8,.3865;.2743,-.7948,-.3247;-1.9006,2.0263,.7075;1.1613,-1.3185,-1.2616;.7673,-.0857,.7632;-2.3905,2.7298,-1.1771;3.0396,-.4164,-.029;2.5218,-1.1362,-1.1083;2.1371,.0996,.8961;4.4933,-.2141,.1242;5.004,1.0102,.5593;5.391,-1.2437,-.1645;6.371,1.1993,.7003;6.7577,-1.0549,-.0224;7.2539,.1677,.4101;-3.1493,-2.2002,.1152;-1.856,-.5166,1.262;-3.6187,.0631,2.4515;-5.192,-.6495,2.7348;-3.8035,-1.693,2.4569;-5.3797,.702,-.7974;-4.5362,1.4608,.5585;-6.1238,.7732,.7854;-5.9698,-1.8227,-.663;-6.5704,-1.5889,.9739;-5.3322,-2.8007,.6596;-3.544,-.2501,-1.8716;-1.6463,1.923,1.7508;.7781,-1.8661,-2.1131;.1259,.3113,1.5366;-2.6089,3.4001,-1.9929;3.1877,-1.5428,-1.8588;2.4987,.643,1.7598;4.3297,1.8306,.7717;5.0194,-2.2089,-.4855;6.7469,2.1583,1.0321;7.436,-1.8682,-.2449;8.3201,.3152,.52; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2499987/Gau-15314.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2499987/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF60/opt-b #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 bitertanol_RR CONF60 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4071 0.9674 1.4016 1.3615 1.3395 1.4473 1.3355 1.3074 1.3096 1.3472 1.5489 1.5296 1.5307 1.5327 1.5372 1.0961 1.0926 1.092 1.0912 1.0927 1.091 1.09 1.0916 1.0902 1.0914 1.0926 1.3924 1.389 1.0788 1.3812 1.0825 1.3887 1.0804 1.0783 1.3969 1.3916 1.4757 1.0826 1.0826 1.396 1.3961 1.3872 1.083 1.387 1.0829 1.3885 1.0822 1.3885 1.0821 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.8125 120.8912 121.3795 109.5486 128.9851 102.5433 102.3838 110.0054 114.1228 106.6735 109.5083 108.3503 107.9813 113.075 111.1701 105.9685 115.9373 105.7756 103.7979 110.1171 105.9312 111.5116 113.2551 106.777 109.3273 112.8723 110.0776 111.8485 106.5815 107.8608 107.3101 112.454 113.5806 109.2319 108.3036 106.6392 106.2237 111.9539 110.3055 111.577 107.4918 107.8439 107.4676 115.2431 125.2183 119.5318 110.4028 123.446 126.1494 120.2078 119.6075 120.1843 119.5528 122.5201 117.9055 115.1208 121.6111 123.2677 117.6636 121.067 121.2692 121.2596 118.6456 120.077 121.7788 118.217 119.9894 120.8576 120.7185 118.4238 120.7775 119.848 119.3636 120.7975 119.8638 119.3285 120.2685 119.6219 120.1085 120.2549 119.6211 120.123 119.4778 120.2693 120.2528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 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 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 78.3049 -54.1351 -166.2733 68.1831 -169.0087 -50.1625 -170.7936 10.1661 176.9752 0.0739 64.06 -54.3368 -174.7215 -119.6975 121.9057 1.521 -0.2389 179.3013 -176.8352 2.705 0.1132 179.8673 0.2836 -179.2413 -0.2512 179.9992 -179.7143 -49.6446 64.7488 -56.1807 73.889 -171.7177 62.9766 -166.9537 -52.5603 71.7247 -169.3309 -50.1308 -54.4615 64.4829 -176.317 -172.0143 -53.0699 66.1302 53.6308 -69.8161 171.8158 177.4323 53.9855 -64.3827 -64.7839 171.7692 53.4011 -63.0541 177.2962 57.9225 178.5474 58.8977 -60.476 60.0216 -59.6281 -179.0019 -54.935 65.8604 -175.2149 174.0893 -65.1153 53.8094 58.574 179.3694 -61.7059 -178.9672 1.2744 0.1316 -179.6268 179.479 1.2084 0.4767 -177.7939 -0.7234 -179.1896 179.0336 0.5674 -0.5179 -179.1201 177.832 -0.7703 0.677 179.1214 -179.4562 -1.0117 -0.0547 178.5233 -179.9212 -1.3433 140.0439 -39.8796 -40.0941 139.9824 -179.8746 -1.087 0.0507 178.8383 179.9328 -1.2391 0.0075 178.8356 -0.0531 179.5589 -178.8465 0.7655 -0.0637 179.5782 -178.898 0.7439 -0.0035 179.9999 -179.6136 0.3899 0.0614 -179.9421 -179.5787 0.4179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 688 A 1084 713 2140.9283726706 48 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= 688 RedAO= T EigKep= 1.79D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.82D-07 NBFU= 684 Berny optimization. local minimum Step number 16 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00303 0.00353 0.00381 0.00498 0.00699 0.01055 0.01098 0.01403 0.01774 0.01817 0.01860 0.02131 0.02161 0.02187 0.02200 0.02205 0.02222 0.02226 0.02231 0.02240 0.02241 0.02244 0.02247 0.02249 0.02252 0.02277 0.02283 0.02520 0.02644 0.02760 0.03837 0.04193 0.04619 0.05064 0.05189 0.05308 0.05352 0.05466 0.05605 0.05671 0.05696 0.05717 0.06083 0.06248 0.07436 0.07894 0.09234 0.14717 0.15214 0.15588 0.15774 0.15977 0.15985 0.15995 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16013 0.16040 0.16062 0.16104 0.16134 0.16548 0.16781 0.18275 0.19565 0.21868 0.21999 0.22002 0.22440 0.22588 0.23213 0.23520 0.24222 0.24529 0.24939 0.25020 0.25467 0.26691 0.27815 0.29104 0.29582 0.29787 0.31957 0.33347 0.34090 0.34498 0.34542 0.34567 0.34626 0.34639 0.34662 0.34683 0.34765 0.34852 0.34998 0.35498 0.35643 0.35659 0.35685 0.35694 0.35736 0.35748 0.35767 0.35910 0.36134 0.36213 0.37127 0.39010 0.39677 0.42015 0.42852 0.42976 0.43102 0.43380 0.46184 0.46623 0.46716 0.47098 0.47245 0.47500 0.47635 0.48187 0.49392 0.50646 0.52632 0.54110 0.55391 0.58627 0.60333 0.63742 -3.17013594e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 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3.09627 -1.11715 -3.10705 0.04329 0.00602 -3.12683 3.10964 -0.01565 -0.00070 -3.12599 -0.00882 -3.12262 3.12386 0.01006 -0.00197 -3.12163 3.12373 0.00407 0.00609 3.11960 -3.13436 -0.02085 -0.00067 3.11869 3.13977 -0.02405 2.49819 -0.64358 -0.64222 2.49920 3.13898 -0.02212 -0.00245 3.11965 -3.14132 -0.01965 0.00010 3.12177 0.00288 3.13516 -3.11927 0.01301 0.00183 3.13476 -3.11991 0.01302 -0.00092 3.14028 -3.13315 0.00805 -0.00142 3.14057 -3.13431 0.00768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001593 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.479556e-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 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4304 0.9712 1.4207 1.3872 1.3651 1.4592 1.3449 1.3199 1.3252 1.3634 1.5601 1.5388 1.5391 1.5415 1.54 1.0934 1.088 1.0935 1.0935 1.0948 1.0926 1.0911 1.0938 1.0925 1.0935 1.0946 1.3952 1.3942 1.0781 1.3888 1.0835 1.3939 1.0813 1.0788 1.4049 1.4013 1.4845 1.0837 1.0838 1.4046 1.4046 1.3935 1.084 1.3936 1.0841 1.3955 1.0844 1.3954 1.0844 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.2028 119.4027 121.8574 109.5291 128.5496 102.6263 102.9321 110.0776 113.1413 106.5608 109.6475 108.7411 108.5342 112.5269 111.0234 105.5634 116.0215 106.7459 103.9297 109.8966 106.5223 111.1928 113.652 106.3071 109.338 112.0085 109.6274 111.3294 107.4571 108.383 107.8732 111.5293 112.6001 109.0897 108.5298 107.6344 107.2511 111.3228 110.029 111.0367 108.0405 108.2278 108.0698 115.4297 124.4804 120.0679 110.21 122.8131 126.9767 119.9718 119.1046 120.9217 119.3218 121.5874 119.0843 114.7018 121.8021 123.4958 117.659 121.1563 121.1847 121.2262 118.8614 119.8933 121.7517 118.4015 119.8349 120.9291 120.9051 118.1658 120.9081 119.6881 119.3945 120.9073 119.7062 119.3768 120.3124 119.61 120.0754 120.3127 119.6014 120.0841 119.3935 120.2977 120.3088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 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 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 83.1322 -48.7979 -160.8073 65.6154 -170.8538 -51.8105 -157.8971 23.8167 177.2794 -0.0461 65.9556 -53.299 -173.6164 -117.268 123.4774 3.16 -0.126 179.7469 -177.2212 2.6518 0.2052 179.9953 0.2333 -179.633 -0.2801 179.9339 -178.2564 -48.86 66.3947 -55.1958 74.2005 -170.5447 63.9961 -166.6075 -51.3527 71.6229 -169.1891 -49.9106 -53.4619 65.7261 -174.9953 -171.9874 -52.7994 66.4792 53.9144 -68.3798 172.6745 177.2125 54.9183 -64.0273 -64.134 173.5718 54.6262 -60.6645 179.5903 59.9916 -179.2907 60.9641 -58.6345 61.4851 -58.2601 -177.8587 -56.8052 64.3563 -177.052 173.0764 -65.762 52.8296 56.2409 177.4025 -64.0058 -178.023 2.4782 0.3446 -179.1542 178.1711 -0.8954 -0.0404 -179.1069 -0.5045 -178.9128 178.985 0.5767 -0.1125 -178.8566 178.9775 0.2334 0.3474 178.7395 -179.5859 -1.1938 -0.0378 178.6887 179.8955 -1.378 143.1334 -36.8774 -36.7975 143.1917 179.8502 -1.2672 -0.1393 178.7433 -179.9846 -1.1256 0.0049 178.8639 0.1651 179.6314 -178.7207 0.7456 0.1048 179.6087 -178.7579 0.7459 -0.0531 179.9252 -179.5169 0.4614 -0.0805 179.9412 -179.5819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0541430072 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 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5765,-1.1613,-1.5485;-1.0412,-1.0529,-.5628;-2.0839,.9876,-.1117;-2.4026,1.4319,-1.3345;-2.083,3.1524,.0646;-4.5997,-.7421,.6571;-3.3512,-1.1586,-.1596;-2.0449,-.4275,.1895;-4.2757,-.7561,2.1519;-5.1727,.6239,.271;-5.6752,-1.8,.3865;.2743,-.7948,-.3247;-1.9006,2.0262,.7075;1.1613,-1.3185,-1.2616;.7673,-.0857,.7632;-2.3905,2.7298,-1.1771;3.0396,-.4164,-.029;2.5218,-1.1362,-1.1083;2.1371,.0996,.8961;4.4933,-.2141,.1243;5.004,1.0102,.5593;5.391,-1.2437,-.1645;6.371,1.1993,.7003;6.7577,-1.0549,-.0224;7.2539,.1677,.4101;-3.1493,-2.2002,.1152;-1.856,-.5166,1.262;-3.6187,.0631,2.4515;-5.192,-.6495,2.7348;-3.8035,-1.693,2.4569;-5.3797,.702,-.7974;-4.5362,1.4608,.5584;-6.1238,.7732,.7854;-5.9698,-1.8227,-.663;-6.5704,-1.5889,.9739;-5.3322,-2.8008,.6596;-3.544,-.2501,-1.8716;-1.6463,1.923,1.7508;.7781,-1.8661,-2.1131;.1259,.3113,1.5366;-2.6089,3.4001,-1.9929;3.1877,-1.5428,-1.8588;2.4987,.643,1.7598;4.3297,1.8306,.7717;5.0194,-2.2089,-.4855;6.7469,2.1583,1.0321;7.436,-1.8682,-.2449;8.3201,.3152,.52; 0.000000 2.722382 0.000000 2.984977 2.335472 0.000000 2.854605 2.936558 1.339512 0.000000 4.841606 4.377685 2.172037 2.240480 0.000000 2.467195 3.774614 3.148267 3.676886 4.674579 0.000000 1.407055 2.347395 2.492857 2.998483 4.499273 1.548853 0.000000 2.430026 1.401605 1.447265 2.430591 3.582306 2.616234 1.537202 0.000000 3.787610 4.233228 3.601125 4.522254 4.943823 1.529604 2.521831 2.989300 0.000000 3.007497 4.536090 3.133537 3.302065 3.997766 1.530734 2.584573 3.300782 2.499328 0.000000 2.925144 4.788930 4.573417 4.910893 6.126508 1.532731 2.471938 3.886156 2.482972 2.478102 0.000000 4.057182 1.361512 2.963672 3.625430 4.614027 4.972126 3.647473 2.403683 5.180502 5.660096 6.075594 0.000000 4.249556 3.439982 1.335460 2.185149 1.309553 3.866657 3.605442 2.511953 3.933052 3.586585 5.384323 3.708615 0.000000 4.749072 2.325856 4.143887 4.502394 5.681023 6.099356 4.647895 3.630279 6.444340 6.800041 7.048812 1.392445 4.943686 0.000000 5.036802 2.442159 3.169667 4.092896 4.370163 5.407988 4.354861 2.890348 5.273519 6.002412 6.677325 1.388975 3.403134 2.403080 0.000000 4.084775 4.062851 2.065038 1.307437 1.347175 4.505358 4.132509 3.457631 5.175660 3.777863 5.809734 4.500031 2.070387 5.386189 4.654394 0.000000 6.829159 4.164498 5.313075 5.893953 6.243965 7.676960 6.435161 5.089195 7.641084 8.283358 8.833789 2.806746 5.560109 2.421067 2.429063 6.379875 0.000000 6.114236 3.605441 5.168810 5.558460 6.401028 7.347605 5.949226 4.800102 7.548510 8.012820 8.358600 2.404580 5.732034 1.381217 2.772065 6.251524 1.396913 0.000000 6.341241 3.682114 4.429577 5.230648 5.274566 6.793346 5.728816 4.273857 6.590411 7.355158 8.056087 2.400064 4.477804 2.760264 1.388659 5.631622 1.391599 2.385997 0.000000 8.295649 5.639701 6.690290 7.238193 7.388232 9.123888 7.906326 6.541995 9.016737 9.703366 10.294824 4.282419 6.800137 3.773992 3.782600 7.599147 1.475677 2.501302 2.499200 0.000000 9.098545 6.485318 7.119641 7.656519 7.420256 9.762698 8.662005 7.203466 9.579626 10.188074 11.044126 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6122,-1.2721,-1.4526;-1.0196,-1.1752,-.476;-2.0039,.9556,-.2536;-2.3402,1.2945,-1.5325;-1.8873,3.1418,-.3129;-4.5869,-.6102,.7387;-3.3548,-1.151,-.0507;-2.0186,-.4294,.2054;-4.2354,-.4612,2.2294;-5.1131,.73,.1946;-5.6992,-1.6677,.5955;.3177,-.8706,-.2686;-1.7407,2.0698,.4522;1.1887,-1.2781,-1.2795;.8156,-.2359,.8686;-2.2574,2.6116,-1.5133;3.0838,-.4179,-.0169;2.5538,-1.0578,-1.1498;2.1873,-.0158,.9821;4.5423,-.1751,.116;5.0271,1.0014,.7109;5.4757,-1.1158,-.3496;6.3962,1.2274,.8382;6.8448,-.8881,-.2245;7.3123,.2843,.3708;-3.1759,-2.1698,.3038;-1.825,-.3986,1.2756;-3.5525,.374,2.4078;-5.1456,-.2691,2.804;-3.7755,-1.3734,2.6232;-5.3265,.6723,-.8754;-4.4184,1.5537,.3658;-6.0469,.9816,.7056;-5.9735,-1.8165,-.4515;-6.5931,-1.3469,1.1375;-5.3806,-2.631,1.0061;-3.4749,-.4024,-1.8624;-1.4563,2.0491,1.4919;.7835,-1.7575,-2.1627;.1646,.0773,1.6732;-2.466,3.2072,-2.3883;3.2121,-1.3656,-1.9537;2.5601,.4618,1.8807;4.3288,1.7534,1.0603;5.129,-2.0408,-.7961;6.7474,2.1459,1.2956;7.5467,-1.6317,-.5856;8.3774,.4609,.4689; 0.5712386 0.0908005 0.0865480 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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 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= 688 RedAO= T EigKep= 1.07D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.17D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 2.27668619e-02 4.30890906e-02 1.98569947e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003818422 -0.002871295 -0.013484996 -0.004626560 -0.008589895 -0.008117878 0.002232947 -0.006790604 0.008377902 -0.004110951 -0.005560936 -0.017624838 0.000483564 0.014995865 0.003085815 -0.002106240 0.000503630 0.001616627 0.002501468 -0.004115217 0.012276680 -0.005142130 -0.001821564 0.010249649 0.001418176 0.000751734 0.006276472 -0.001991894 0.005830489 -0.001202372 -0.004022256 -0.004180980 -0.000756862 0.008551569 0.001157366 0.001154017 0.003432056 -0.002829108 0.017170902 -0.001001755 -0.002526371 -0.004144906 -0.002525998 0.002406083 0.005700541 -0.003329215 0.012038660 -0.012536208 0.002632261 0.000359653 0.000186971 0.002113236 -0.002440282 -0.004362133 0.000487967 0.002482408 0.004195708 -0.002959816 -0.000446364 -0.000352824 -0.002007131 0.004889456 0.001587175 -0.000168419 -0.005181681 -0.001741834 0.001478480 0.004332914 0.001804333 0.002941892 -0.003684341 -0.001271581 0.005456361 0.000716292 0.000561930 0.000792606 0.001001449 -0.001244545 -0.000139371 0.000220191 -0.002361355 0.000964122 0.001212150 -0.000979095 -0.002043080 -0.000009225 0.000109013 0.000779309 -0.001675651 -0.000472038 0.000898229 -0.000969162 -0.001780247 0.002040132 -0.000202739 0.000024621 -0.001465989 -0.000645875 0.001238613 0.000395068 0.000459561 -0.001877109 -0.001072157 0.000969215 0.001008904 0.001250482 -0.001127807 0.000505647 0.000816516 0.002515226 -0.000906208 -0.000074905 -0.001533568 -0.000516752 -0.001644282 -0.000190106 -0.000280216 -0.000766530 -0.000269622 -0.000911791 -0.000201008 0.000303278 -0.000611342 0.001037138 -0.000208162 -0.000363201 0.000788668 0.000477627 0.000607000 -0.000944926 0.000363989 0.000131102 -0.000725533 -0.000645576 -0.000341955 0.000647096 0.001486673 0.000464854 0.001135019 -0.001217674 -0.000269135 0.001614210 0.000259897 0.000176945 0.017624838 0.004220318 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03352973379 -1091.03354046097 -0.000010727180 -1091.03354037871 0.000000082257 -1091.03354067398 -0.000000295272 -1091.03354067709 -0.000000003112 -1091.03354067838 -0.000000001287 -1091.03354067883 -0.000000000447 -1091.03354067845 0.000000000374 -1091.03354067860 -0.000000000146 -1091.03354068 9 1.086274637862e+03 -6.797970600581e+03 2.490847250690e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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) PT188151S Sat Jul 3 12:48:11 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.309826 0.052330 0.308621 -0.335562 -0.184038 0.476734 -0.154098 -0.803379 -0.630696 -0.703766 -0.496685 -0.213541 -0.154774 -0.332180 0.275232 -0.062965 0.982415 -0.616901 -0.199394 1.237831 -0.630861 -0.671799 -0.310195 -0.217716 -0.306041 0.193681 0.246463 0.149544 0.163406 0.162533 0.170395 0.153457 0.163599 0.157431 0.154842 0.150526 0.285005 0.214615 0.160770 0.165130 0.179799 0.162678 0.160212 0.161631 0.160096 0.161757 0.161786 0.161899 -0.00000 -19.16884 -19.12789 -14.41280 -14.35610 -14.32228 -10.28641 -10.25173 -10.24365 -10.23369 -10.23350 -10.18944 -10.18731 -10.18552 -10.18110 -10.18044 -10.18028 -10.17761 -10.17566 -10.17560 -10.17501 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2.44043 2.44430 2.44780 2.45315 2.45985 2.46765 2.47922 2.49464 2.50843 2.53519 2.54149 2.54806 2.55113 2.56242 2.57337 2.58071 2.60034 2.60466 2.61590 2.61678 2.63414 2.63788 2.64505 2.66228 2.66588 2.67178 2.67575 2.68147 2.69321 2.70437 2.70544 2.71004 2.72635 2.73242 2.74509 2.74643 2.75925 2.76209 2.76459 2.76863 2.77334 2.79127 2.80157 2.80479 2.81080 2.81374 2.82152 2.82320 2.83720 2.83923 2.84576 2.85502 2.85967 2.86544 2.87363 2.87904 2.88378 2.89964 2.91733 2.92312 2.93059 2.93598 2.94243 2.95150 2.96105 2.98090 2.98623 3.00634 3.01326 3.03536 3.04168 3.05153 3.06401 3.08571 3.09037 3.09620 3.11756 3.12869 3.14111 3.15840 3.17793 3.19101 3.20346 3.21666 3.23020 3.23613 3.25454 3.27901 3.28284 3.29460 3.31549 3.33513 3.36451 3.38057 3.40596 3.44033 3.46884 3.49988 3.52563 3.53050 3.55680 3.57876 3.59122 3.63538 3.64307 3.65235 3.68795 3.71020 3.72982 3.79059 3.80284 3.80509 3.80873 3.83547 3.83928 3.84097 3.86632 3.88090 3.94065 3.95219 3.98543 3.99102 4.02799 4.03340 4.04299 4.05972 4.14784 4.15299 4.16947 4.17555 4.20396 4.21167 4.24958 4.29906 4.30356 4.34763 4.48460 4.50929 4.68559 4.81111 4.83076 4.86655 5.07004 5.12312 5.17579 5.41659 5.43725 5.45240 5.68087 5.83279 23.58251 23.73209 23.78436 23.81939 23.82257 23.93537 23.94595 23.95737 23.96487 23.96573 23.97652 23.99000 23.99943 24.02247 24.04138 24.07572 24.09794 24.10977 24.18187 24.19555 35.50918 35.53385 35.69932 49.96515 50.00706 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.320051 0.037836 0.373085 -0.377177 -0.201059 0.641221 -0.424032 -0.683938 -0.619839 -0.689805 -0.610664 -0.395833 -0.111687 -0.278080 0.305330 -0.072126 1.030293 -0.577334 -0.187365 1.200241 -0.564586 -0.534740 -0.411517 -0.300204 -0.276480 0.198589 0.243583 0.150195 0.164227 0.162664 0.169242 0.153189 0.163135 0.158579 0.156069 0.151738 0.290755 0.213263 0.163336 0.173236 0.187066 0.165717 0.165140 0.165343 0.161521 0.163891 0.164028 0.164006 -0.00000 2.16499329e-01 1.70882869e-01 2.04573773e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5503 0.4343 5.1997 5.2468 -140.0815 -161.4424 -144.8104 -3.7555 -13.0850 0.1254 8.6966 -12.6643 3.9677 -3.7555 -13.0850 0.1254 63.5800 -46.5942 -7.2441 30.3742 16.0590 36.1306 -24.4109 19.4516 -4.5314 56.0490 -13513.3314 -1954.7191 -1012.8111 -88.9334 -137.5366 86.3900 -34.8127 1.1365 -6.8426 -2702.6738 -2684.5263 -405.4762 77.9165 5.9064 -53.1634 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Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization bitertanol_RR CONF60 water EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 314.2328999999998 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Optimization bitertanol_RR CONF60 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF60/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 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4304 0.9712 1.4207 1.3872 1.3651 1.4592 1.3449 1.3199 1.3252 1.3634 1.5601 1.5388 1.5391 1.5415 1.54 1.0934 1.088 1.0935 1.0935 1.0948 1.0926 1.0911 1.0938 1.0925 1.0935 1.0946 1.3952 1.3942 1.0781 1.3888 1.0835 1.3939 1.0813 1.0788 1.4049 1.4013 1.4845 1.0837 1.0838 1.4046 1.4046 1.3935 1.084 1.3936 1.0841 1.3955 1.0844 1.3954 1.0844 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.2028 119.4027 121.8574 109.5291 128.5496 102.6263 102.9321 110.0776 113.1413 106.5608 109.6475 108.7411 108.5342 112.5269 111.0234 105.5634 116.0215 106.7459 103.9297 109.8966 106.5223 111.1928 113.652 106.3071 109.338 112.0085 109.6274 111.3294 107.4571 108.383 107.8732 111.5293 112.6001 109.0897 108.5298 107.6344 107.2511 111.3228 110.029 111.0367 108.0405 108.2278 108.0698 115.4297 124.4804 120.0679 110.21 122.8131 126.9767 119.9718 119.1046 120.9217 119.3218 121.5874 119.0843 114.7018 121.8021 123.4958 117.659 121.1563 121.1847 121.2262 118.8614 119.8933 121.7517 118.4015 119.8349 120.9291 120.9051 118.1658 120.9081 119.6881 119.3945 120.9073 119.7062 119.3768 120.3124 119.61 120.0754 120.3127 119.6014 120.0841 119.3935 120.2977 120.3088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 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 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 83.1322 -48.7979 -160.8073 65.6154 -170.8538 -51.8105 -157.8971 23.8167 177.2794 -0.0461 65.9556 -53.299 -173.6164 -117.268 123.4774 3.16 -0.126 179.7469 -177.2212 2.6518 0.2052 179.9953 0.2333 -179.633 -0.2801 179.9339 -178.2564 -48.86 66.3947 -55.1958 74.2005 -170.5447 63.9961 -166.6075 -51.3527 71.6229 -169.1891 -49.9106 -53.4619 65.7261 -174.9953 -171.9874 -52.7994 66.4792 53.9144 -68.3798 172.6745 177.2125 54.9183 -64.0273 -64.134 173.5718 54.6262 -60.6645 179.5903 59.9916 -179.2907 60.9641 -58.6345 61.4851 -58.2601 -177.8587 -56.8052 64.3563 -177.052 173.0764 -65.762 52.8296 56.2409 177.4025 -64.0058 -178.023 2.4782 0.3446 -179.1542 178.1711 -0.8954 -0.0404 -179.1069 -0.5045 -178.9128 178.985 0.5767 -0.1125 -178.8566 178.9775 0.2334 0.3474 178.7395 -179.5859 -1.1938 -0.0378 178.6887 179.8955 -1.378 143.1334 -36.8774 -36.7975 143.1917 179.8502 -1.2672 -0.1393 178.7433 -179.9846 -1.1256 0.0049 178.8639 0.1651 179.6314 -178.7207 0.7456 0.1048 179.6087 -178.7579 0.7459 -0.0531 179.9252 -179.5169 0.4614 -0.0805 179.9412 -179.5819 0.4398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00225 0.00258 0.00397 0.00411 0.00546 0.00601 0.00783 0.00871 0.00901 0.01504 0.01601 0.01726 0.01747 0.01794 0.01814 0.01831 0.02168 0.02200 0.02330 0.02370 0.02441 0.02462 0.02497 0.02619 0.02665 0.02782 0.02842 0.02860 0.02909 0.03392 0.03748 0.04308 0.04423 0.04525 0.04538 0.04571 0.04644 0.04679 0.04694 0.05177 0.05260 0.05800 0.05847 0.06601 0.06969 0.07285 0.07369 0.08729 0.10757 0.11065 0.11150 0.11494 0.11762 0.11822 0.11847 0.11900 0.11994 0.12117 0.12213 0.12344 0.12659 0.13104 0.13477 0.13989 0.14245 0.14485 0.14656 0.15382 0.16465 0.17126 0.17545 0.17953 0.18424 0.18447 0.18999 0.19081 0.19334 0.19357 0.19552 0.19602 0.20667 0.21513 0.22505 0.23074 0.24238 0.24449 0.25581 0.27010 0.27421 0.27675 0.28263 0.30141 0.30600 0.31251 0.32117 0.32790 0.32887 0.32977 0.33067 0.33137 0.33215 0.33386 0.33583 0.33938 0.34018 0.34100 0.34292 0.35413 0.35438 0.35609 0.35649 0.35722 0.35805 0.36025 0.36106 0.36146 0.36255 0.36396 0.37262 0.37596 0.38330 0.40297 0.40684 0.40738 0.41142 0.43143 0.43628 0.44395 0.45508 0.45749 0.45862 0.46420 0.48872 0.49731 0.50163 0.50295 0.56119 0.58785 Angle between quadratic step and forces= 70.35 degrees. 1 2 0.00047847 0.00000010 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 2.70311 1.83522 2.68464 2.62137 2.57965 2.75747 2.54153 2.49422 2.50425 2.57654 2.94810 2.90794 2.90848 2.91292 2.91022 2.06628 2.05609 2.06634 2.06641 2.06893 2.06480 2.06181 2.06696 2.06456 2.06647 2.06844 2.63656 2.63473 2.03727 2.62454 2.04759 2.63411 2.04336 2.03865 2.65484 2.64806 2.80535 2.04792 2.04801 2.65430 2.65428 2.63339 2.04854 2.63345 2.04864 2.63704 2.04929 2.63700 2.04930 2.04874 1.88850 2.08397 2.12681 1.91164 2.24361 1.79117 1.79650 1.92122 1.97469 1.85984 1.91371 1.89789 1.89428 1.96396 1.93772 1.84243 2.02496 1.86307 1.81392 1.91806 1.85917 1.94068 1.98360 1.85541 1.90831 1.95492 1.91336 1.94306 1.87548 1.89164 1.88274 1.94655 1.96524 1.90397 1.89420 1.87857 1.87189 1.94295 1.92037 1.93796 1.88566 1.88893 1.88617 2.01463 2.17259 2.09558 1.92353 2.14349 2.21616 2.09390 2.07877 2.11048 2.08256 2.12210 2.07841 2.00192 2.12585 2.15541 2.05354 2.11458 2.11507 2.11580 2.07452 2.09253 2.12497 2.06650 2.09151 2.11061 2.11019 2.06238 2.11024 2.08895 2.08383 2.11023 2.08927 2.08352 2.09985 2.08759 2.09571 2.09985 2.08744 2.09586 2.08381 2.09959 2.09978 1.45093 -0.85168 -2.80662 1.14521 -2.98196 -0.90426 -2.75583 0.41568 3.09411 -0.00080 1.15114 -0.93024 -3.03018 -2.04671 2.15509 0.05515 -0.00220 3.13718 -3.09309 0.04628 0.00358 3.14151 0.00407 -3.13519 -0.00489 3.14044 -3.11116 -0.85277 1.15881 -0.96335 1.29504 -2.97657 1.11694 -2.90785 -0.89627 1.25005 -2.95291 -0.87110 -0.93309 1.14714 -3.05424 -3.00175 -0.92152 1.16028 0.94098 -1.19345 3.01374 3.09294 0.95851 -1.11749 -1.11935 3.02940 0.95341 -1.05880 3.13444 1.04705 -3.12921 1.06402 -1.02337 1.07312 -1.01683 -3.10422 -0.99144 1.12323 -3.09014 3.02075 -1.14776 0.92205 0.98159 3.09626 -1.11711 -3.10709 0.04325 0.00601 -3.12683 3.10967 -0.01563 -0.00071 -3.12601 -0.00881 -3.12262 3.12388 0.01007 -0.00196 -3.12164 3.12375 0.00407 0.00606 3.11959 -3.13436 -0.02084 -0.00066 3.11871 3.13977 -0.02405 2.49815 -0.64363 -0.64224 2.49917 3.13898 -0.02212 -0.00243 3.11966 -3.14132 -0.01965 0.00009 3.12176 0.00288 3.13516 -3.11927 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0.001800 0.001200 YES YES NO YES -1.575226e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2129.8591966188 48 48 48 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 -0.0538988598 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.772073 0.000000 2.997787 2.357639 0.000000 2.865568 2.993189 1.365090 0.000000 4.874021 4.406305 2.190058 2.259463 0.000000 2.487936 3.810532 3.179399 3.719400 4.740342 0.000000 1.430423 2.373670 2.510765 3.034042 4.544230 1.560070 0.000000 2.449151 1.420652 1.459188 2.468887 3.610988 2.629355 1.540021 0.000000 3.821330 4.262567 3.626590 4.563538 4.995770 1.538816 2.539691 3.001952 0.000000 2.995703 4.564622 3.149477 3.315259 4.059576 1.539101 2.586487 3.304601 2.515840 0.000000 2.950680 4.825830 4.610670 4.958416 6.203780 1.541450 2.486114 3.902871 2.503646 2.500633 0.000000 4.123934 1.387172 2.953799 3.653632 4.578536 5.013767 3.689610 2.424355 5.209407 5.680671 6.130653 0.000000 4.277669 3.451263 1.344919 2.213534 1.325190 3.919803 3.637489 2.526668 3.973278 3.637891 5.445976 3.660936 0.000000 4.803978 2.352229 4.029197 4.374338 5.470967 6.154427 4.708416 3.634791 6.511522 6.776287 7.149122 1.395210 4.773765 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0.5712386 0.0908005 0.0865480 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= 688 RedAO= T EigKep= 1.07D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.17D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03354067864 -1091.03354068 1 1.086274638934e+03 -6.797970601723e+03 2.490847250760e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14949 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 3.55D+02 1.23D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 4.37D+01 1.14D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 3.21D-01 7.28D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 1.48D-03 3.99D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 3.09D-06 1.18D-04. 128 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 5.18D-09 7.71D-06. 45 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 7.43D-12 1.65D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 8.96D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 896 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.95 Bohr**3. 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0.92487 0.92797 0.93645 0.94189 0.94594 0.97229 0.97985 0.98701 0.99056 0.99339 1.00491 1.01386 1.01793 1.02821 1.03143 1.03382 1.03750 1.05473 1.06441 1.06969 1.07662 1.07947 1.08188 1.09364 1.10041 1.10775 1.11614 1.12420 1.12716 1.13833 1.14307 1.14967 1.15521 1.16639 1.16700 1.17459 1.18210 1.19293 1.20625 1.23114 1.24069 1.26532 1.27170 1.28427 1.29333 1.31143 1.31745 1.32475 1.32798 1.34050 1.35295 1.36347 1.38303 1.40014 1.40968 1.42174 1.42909 1.45346 1.46996 1.47326 1.47940 1.47998 1.49301 1.49798 1.50031 1.51219 1.51623 1.51882 1.52244 1.53464 1.53623 1.54467 1.55021 1.55243 1.55434 1.56243 1.56365 1.57686 1.57985 1.58448 1.59844 1.59972 1.60637 1.61976 1.62805 1.64033 1.64118 1.65921 1.66108 1.66375 1.66762 1.66947 1.67446 1.68182 1.69465 1.69749 1.70351 1.70700 1.71377 1.73003 1.73678 1.74483 1.74802 1.75434 1.75780 1.76151 1.77398 1.77802 1.77949 1.78570 1.78710 1.79817 1.80140 1.80358 1.81077 1.82830 1.83579 1.84318 1.85121 1.85559 1.86247 1.86773 1.87573 1.88301 1.90521 1.91201 1.91553 1.92744 1.93154 1.93752 1.94525 1.94705 1.95282 1.95677 1.96863 1.97587 1.98032 2.00241 2.01222 2.01699 2.02006 2.02744 2.02985 2.03293 2.03821 2.05221 2.06381 2.06774 2.08845 2.09141 2.09616 2.09846 2.11097 2.12291 2.12731 2.14548 2.15515 2.17106 2.19956 2.21094 2.21486 2.23127 2.23904 2.26278 2.26608 2.27551 2.28210 2.29812 2.31026 2.33159 2.33919 2.34774 2.35208 2.35829 2.39831 2.39938 2.40494 2.42177 2.42447 2.42806 2.44043 2.44430 2.44780 2.45315 2.45985 2.46765 2.47922 2.49464 2.50843 2.53519 2.54149 2.54806 2.55113 2.56242 2.57337 2.58071 2.60034 2.60466 2.61590 2.61678 2.63414 2.63788 2.64505 2.66228 2.66588 2.67178 2.67575 2.68147 2.69321 2.70437 2.70544 2.71004 2.72635 2.73242 2.74509 2.74643 2.75925 2.76209 2.76459 2.76863 2.77334 2.79127 2.80157 2.80479 2.81080 2.81374 2.82152 2.82320 2.83720 2.83923 2.84576 2.85502 2.85967 2.86544 2.87363 2.87904 2.88378 2.89964 2.91733 2.92312 2.93059 2.93598 2.94243 2.95150 2.96105 2.98090 2.98623 3.00634 3.01326 3.03536 3.04168 3.05153 3.06401 3.08571 3.09037 3.09620 3.11756 3.12869 3.14111 3.15840 3.17793 3.19101 3.20346 3.21666 3.23020 3.23613 3.25454 3.27901 3.28284 3.29460 3.31549 3.33513 3.36451 3.38057 3.40596 3.44033 3.46884 3.49988 3.52563 3.53050 3.55680 3.57876 3.59122 3.63538 3.64307 3.65235 3.68795 3.71020 3.72982 3.79059 3.80284 3.80509 3.80873 3.83547 3.83928 3.84097 3.86632 3.88090 3.94065 3.95219 3.98543 3.99102 4.02799 4.03340 4.04299 4.05972 4.14784 4.15299 4.16947 4.17555 4.20396 4.21167 4.24958 4.29906 4.30356 4.34763 4.48460 4.50929 4.68559 4.81111 4.83076 4.86655 5.07004 5.12312 5.17579 5.41659 5.43725 5.45240 5.68087 5.83279 23.58251 23.73209 23.78436 23.81939 23.82257 23.93537 23.94595 23.95737 23.96487 23.96573 23.97652 23.99000 23.99943 24.02247 24.04138 24.07572 24.09794 24.10977 24.18187 24.19555 35.50918 35.53385 35.69932 49.96515 50.00706 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.320051 0.037836 0.373086 -0.377178 -0.201060 0.641221 -0.424032 -0.683938 -0.619839 -0.689805 -0.610664 -0.395833 -0.111687 -0.278080 0.305330 -0.072126 1.030292 -0.577334 -0.187365 1.200241 -0.564586 -0.534740 -0.411517 -0.300204 -0.276480 0.198589 0.243583 0.150195 0.164227 0.162664 0.169242 0.153189 0.163135 0.158579 0.156069 0.151738 0.290755 0.213263 0.163336 0.173236 0.187066 0.165717 0.165141 0.165343 0.161522 0.163891 0.164028 0.164006 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N C C C C C C C C C C C C C C C C C C C C -0.029296 0.037836 0.373086 -0.377178 -0.201060 0.641221 -0.225443 -0.440355 -0.142753 -0.204238 -0.144279 -0.395833 0.101576 -0.114744 0.478566 0.114940 1.030292 -0.411617 -0.022225 1.200241 -0.399244 -0.373218 -0.247627 -0.136176 -0.112475 0.00000 2.16499811e-01 1.70883092e-01 2.04573838e+00 4.67392975e+02 1.54930173e+01 3.55087549e+02 9.82484613e+00 4.24977423e+01 3.38383720e+02 -0.0008 0.0001 0.0010 5.1349 5.3522 8.1936 16.1659 28.4502 48.1214 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5723 28.3422 48.0744 55.6864 62.9317 80.4430 87.5761 105.4865 121.8697 136.6077 164.3644 187.1854 214.6887 230.3526 250.2115 269.8324 293.4136 297.6548 318.2660 324.0325 334.2891 342.5405 380.2481 394.6587 405.7773 415.3025 416.7843 431.9684 452.2488 469.2111 517.8958 540.2127 545.0196 576.2422 602.4191 629.9660 636.8877 652.0468 678.5965 711.2619 716.1036 723.3388 738.9505 778.7165 780.0909 818.2215 840.1623 855.1354 859.9969 861.1530 890.9355 901.6148 919.0724 936.6401 938.8486 944.8906 947.8565 972.7969 973.3252 984.6858 989.8896 996.2735 1009.1957 1010.0901 1013.8089 1018.8496 1038.1115 1041.9453 1049.1846 1062.5801 1070.1383 1105.2085 1106.0953 1137.7111 1149.8958 1179.3194 1203.3174 1209.0925 1214.1416 1222.9997 1225.1116 1238.6602 1247.9912 1267.1358 1296.2895 1299.0131 1304.6415 1311.6583 1323.6988 1344.4125 1356.9498 1362.8509 1366.3640 1395.8366 1401.6021 1411.6225 1420.4700 1425.8901 1435.2229 1441.0712 1467.2500 1474.4787 1475.7551 1479.2798 1482.5408 1499.2271 1502.0648 1511.3635 1515.8425 1540.1141 1545.5885 1602.9484 1618.9357 1635.8141 1642.1167 3017.3936 3022.0629 3035.3793 3062.4724 3082.2344 3085.2164 3087.5514 3091.1417 3098.4801 3115.3758 3136.4476 3164.8543 3170.2825 3177.8863 3180.7970 3182.7943 3186.1737 3193.0506 3196.0327 3216.6416 3264.7606 3276.5314 3663.7227 5.4986 4.3523 4.4721 3.3824 5.4156 4.2178 4.1207 5.0764 4.7776 5.3630 5.7867 5.2590 4.1324 5.0458 1.0852 1.8793 1.8739 3.1507 2.1757 2.1523 2.2541 5.2608 2.2211 5.4532 2.3421 4.5983 2.9225 3.0982 1.1543 2.5720 3.2477 3.9543 3.2147 2.9555 5.6863 6.4362 4.4840 6.4439 3.1029 1.6882 5.6599 5.6846 3.4957 2.2633 3.6940 4.0229 1.2891 2.9871 1.2961 1.8634 1.4593 3.3713 1.4082 1.4688 5.3628 1.7739 1.7278 1.2656 1.3264 2.8403 1.3749 1.3917 5.0862 1.3249 5.2994 5.6000 2.8156 1.6448 1.8935 1.9353 2.6248 2.7636 1.6503 2.0996 1.3531 1.0995 1.4497 1.5168 2.2060 1.8837 1.7126 2.1152 3.7142 2.6411 2.1958 3.9007 3.1922 1.6619 7.8052 1.4496 3.1155 1.4725 1.3162 1.2303 1.2362 1.3421 1.5987 1.2353 2.5997 1.2815 2.7295 2.3823 1.0477 1.0451 1.0479 1.0617 1.0562 1.0558 2.0693 3.4225 2.5322 5.1747 6.3308 5.4078 5.8305 1.0354 1.0360 1.0381 1.0854 1.1023 1.1016 1.1022 1.1006 1.1014 1.1003 1.0865 1.0862 1.0881 1.0907 1.0901 1.0908 1.0930 1.0982 1.0953 1.0920 1.0969 1.1004 1.0673 0.0008 0.0021 0.0061 0.0062 0.0126 0.0161 0.0186 0.0333 0.0418 0.0590 0.0921 0.1086 0.1122 0.1577 0.0400 0.0806 0.0951 0.1645 0.1298 0.1331 0.1484 0.3637 0.1892 0.5004 0.2272 0.4673 0.2991 0.3406 0.1391 0.3336 0.5132 0.6799 0.5626 0.5782 1.2158 1.5049 1.0716 1.6142 0.8419 0.5032 1.7100 1.7524 1.1246 0.8086 1.3245 1.5868 0.5361 1.2870 0.5648 0.8142 0.6825 1.6147 0.7008 0.7592 2.7850 0.9331 0.9146 0.7056 0.7404 1.6226 0.7938 0.8138 3.0520 0.7965 3.2092 3.4250 1.7877 1.0521 1.2281 1.2874 1.7710 1.9889 1.1896 1.6012 1.0541 0.9010 1.2368 1.3065 1.9160 1.6600 1.5145 1.9121 3.4083 2.4986 2.1740 3.8781 3.2012 1.6846 8.0577 1.5437 3.3799 1.6114 1.4477 1.4124 1.4308 1.5757 1.9006 1.4798 3.1551 1.5680 3.4621 3.0515 1.3444 1.3475 1.3570 1.4059 1.4040 1.4210 2.8015 4.7830 3.5640 7.8338 9.7761 8.5258 9.2633 5.5541 5.5747 5.6355 5.9977 6.1700 6.1778 6.1907 6.1958 6.2303 6.2921 6.2973 6.4101 6.4435 6.4900 6.4984 6.5104 6.5374 6.5967 6.5919 6.6572 6.8884 6.9602 8.4404 0.2003 0.7233 0.8068 0.6602 0.2491 0.1076 1.7200 0.0817 0.3302 4.3503 0.5481 6.4408 0.4372 5.9971 0.3641 3.6520 0.9724 0.9939 4.7624 1.3385 1.1997 0.4634 2.1787 7.4232 1.5452 2.3298 0.2702 0.2127 231.0826 20.5311 23.9466 15.1349 12.1390 24.4554 19.7772 0.6646 18.8086 1.0354 76.8112 91.1618 15.3378 11.2054 7.7061 96.3184 25.0133 27.1153 2.2916 65.7221 12.3956 62.9184 30.6406 89.9341 6.5559 5.3129 14.5214 1.0482 16.1280 9.4651 0.4316 150.2989 4.9693 0.1610 5.4458 0.3740 73.1127 12.8454 13.3206 45.9684 80.1126 5.3422 190.7034 125.7673 8.6337 76.9410 25.3795 0.4955 205.1460 169.8595 43.5339 27.2299 82.5476 162.2485 115.8143 2.1398 59.0258 12.3932 1.7238 27.4774 13.6938 3.8463 42.1320 1.3178 2.8427 13.2062 18.0950 9.1337 5.2610 3.7300 0.9547 74.3518 85.3294 7.7914 1.9711 2.9366 2.6040 15.8497 11.3456 26.2532 160.0009 88.4685 121.3936 4.6265 14.6542 43.6504 46.4096 43.6431 49.0039 37.9472 29.5538 4.3096 109.9028 38.8127 58.5749 69.4075 53.8225 7.2668 5.0207 2.2394 26.4975 3.3392 2.2046 34.7870 19.7698 6.5208 7.2358 0.5269 9.0223 359.4383 -0.00 -0.00 0.00 -0.03 -0.11 0.08 0.06 -0.07 0.03 0.12 -0.06 0.02 0.20 -0.07 0.01 -0.04 0.07 -0.03 -0.04 -0.00 0.01 -0.02 -0.06 0.04 -0.08 0.05 -0.02 0.05 0.09 -0.05 -0.09 0.12 -0.07 -0.02 -0.09 0.06 0.11 -0.07 0.02 -0.04 -0.01 0.02 -0.02 -0.14 0.08 0.20 -0.07 0.00 -0.04 -0.02 0.02 -0.04 0.03 -0.00 -0.02 -0.10 0.06 -0.04 0.04 -0.01 -0.07 0.02 0.04 -0.02 0.10 -0.09 -0.08 0.07 0.00 -0.02 0.15 -0.13 -0.05 0.14 -0.08 -0.10 -0.01 0.02 -0.05 -0.06 0.05 -0.04 0.01 0.00 -0.09 0.10 -0.05 -0.15 0.02 -0.01 0.08 0.10 -0.06 0.09 0.06 -0.03 0.05 0.14 -0.08 -0.07 0.14 -0.08 -0.09 0.17 -0.10 -0.15 0.11 -0.06 0.05 -0.01 -0.00 0.08 -0.08 0.03 -0.05 0.03 -0.00 -0.01 -0.21 0.12 0.26 -0.06 -0.01 -0.05 0.10 -0.04 -0.02 -0.14 0.08 -0.09 -0.03 0.10 0.01 0.11 -0.13 -0.10 0.06 0.04 -0.00 0.20 -0.19 -0.06 0.18 -0.10 -0.05 -0.03 0.04 -0.00 0.01 -0.04 -0.02 -0.00 -0.07 -0.08 -0.03 -0.06 0.04 -0.01 -0.14 0.03 0.00 0.07 0.00 -0.01 0.03 0.00 0.01 -0.03 0.09 0.03 0.05 0.00 -0.01 0.07 0.03 -0.01 0.13 -0.00 0.02 -0.04 0.06 0.01 -0.12 -0.01 0.13 -0.08 -0.00 -0.07 0.01 -0.05 -0.03 -0.10 -0.01 0.03 -0.01 -0.01 0.13 -0.07 -0.01 -0.07 0.03 -0.01 0.01 0.01 -0.00 -0.07 0.17 -0.01 0.07 -0.10 0.00 -0.10 0.21 -0.01 0.04 -0.07 -0.00 -0.04 0.09 0.02 0.00 0.04 0.03 0.04 -0.04 0.09 0.03 0.01 0.11 0.03 0.08 0.11 0.04 0.05 -0.04 -0.03 0.08 0.01 -0.01 0.03 0.02 -0.00 0.10 -0.01 -0.03 0.14 0.05 -0.00 0.16 0.05 0.00 0.13 -0.07 -0.04 0.02 0.13 0.03 -0.14 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Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 314.2328999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF60/op #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 bitertanol_RR CONF60 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2129.8591966188 48 48 48 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 -0.0538988598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.772073 0.000000 2.997787 2.357639 0.000000 2.865568 2.993189 1.365090 0.000000 4.874021 4.406305 2.190058 2.259463 0.000000 2.487936 3.810532 3.179399 3.719400 4.740342 0.000000 1.430423 2.373670 2.510765 3.034042 4.544230 1.560070 0.000000 2.449151 1.420652 1.459188 2.468887 3.610988 2.629355 1.540021 0.000000 3.821330 4.262567 3.626590 4.563538 4.995770 1.538816 2.539691 3.001952 0.000000 2.995703 4.564622 3.149477 3.315259 4.059576 1.539101 2.586487 3.304601 2.515840 0.000000 2.950680 4.825830 4.610670 4.958416 6.203780 1.541450 2.486114 3.902871 2.503646 2.500633 0.000000 4.123934 1.387172 2.953799 3.653632 4.578536 5.013767 3.689610 2.424355 5.209407 5.680671 6.130653 0.000000 4.277669 3.451263 1.344919 2.213534 1.325190 3.919803 3.637489 2.526668 3.973278 3.637891 5.445976 3.660936 0.000000 4.803978 2.352229 4.029197 4.374338 5.470967 6.154427 4.708416 3.634791 6.511522 6.776287 7.149122 1.395210 4.773765 0.000000 5.105503 2.461293 3.260100 4.250391 4.484423 5.416992 4.367399 2.917128 5.235862 6.044516 6.675815 1.394237 3.467577 2.416557 0.000000 4.113640 4.116771 2.096013 1.319887 1.363447 4.569226 4.183352 3.501226 5.230844 3.822634 5.882631 4.506209 2.103292 5.201927 4.819193 0.000000 6.901244 4.197932 5.275177 5.886346 6.121395 7.710290 6.480300 5.107272 7.656265 8.279637 8.892602 2.814204 5.448431 2.434262 2.441796 6.320291 0.000000 6.177119 3.638299 5.062544 5.443392 6.169309 7.399769 6.010646 4.810187 7.607046 7.986552 8.457503 2.410725 5.548991 1.388849 2.787602 6.061723 1.404881 0.000000 6.414022 3.708707 4.476233 5.342110 5.315065 6.804599 5.750642 4.296950 6.557772 7.380528 8.066889 2.406313 4.478832 2.775901 1.393909 5.734615 1.401290 2.401047 0.000000 8.376133 5.682076 6.653417 7.228137 7.247485 9.160803 7.958919 6.566442 9.033045 9.698083 10.360799 4.298728 6.680539 3.796182 3.802483 7.527073 1.484527 2.517055 2.514307 0.000000 9.191590 6.535166 7.096934 7.706806 7.310148 9.748158 8.687220 7.207199 9.499327 10.156933 11.053936 5.161547 6.856510 4.887813 4.392311 7.784824 2.513993 3.717410 3.028612 1.404595 0.000000 9.155877 6.496816 7.761694 8.264162 8.505433 10.133904 8.835581 7.546061 10.068945 10.762230 11.228310 5.164440 7.928924 4.389702 4.896416 8.663074 2.513687 3.030031 3.714421 1.404587 2.410030 0.000000 10.567084 7.905350 8.475123 9.052598 8.579449 11.136259 10.076164 8.599684 10.854359 11.538044 12.439435 6.524962 8.189559 6.154755 5.769405 9.073648 3.796101 4.892715 4.391065 2.434266 1.393532 2.783727 0.000000 10.535842 7.873695 9.038766 9.530904 9.617571 11.475603 10.204449 8.885650 11.356659 12.074168 12.594901 6.527276 9.105970 5.766877 6.162144 9.836629 3.795920 4.392910 4.889708 2.434275 2.783719 1.393561 2.409575 0.000000 11.184394 8.501055 9.361180 9.890050 9.657425 11.938463 10.771443 9.359591 11.719999 12.434647 13.158992 7.118059 9.227807 6.531690 6.536512 10.027246 4.303860 5.172659 5.170057 2.819333 2.419134 2.419142 1.395464 1.395440 0.000000 2.020147 2.499371 3.384165 4.008926 5.500311 2.147650 1.093431 2.092366 2.783793 3.488995 2.589181 3.771081 4.478336 4.727773 4.471109 5.196831 6.508188 6.014905 5.819258 7.974046 8.804019 8.740019 10.171166 10.116168 10.771699 0.000000 3.376331 2.078378 2.050520 3.319276 3.880966 2.821530 2.159909 1.088037 2.592910 3.640561 4.133046 2.683041 2.603488 4.047798 2.676741 4.126322 5.076236 5.048878 4.041229 6.475961 7.016430 7.513724 8.391940 8.812272 9.207393 2.430257 0.000000 4.197115 4.139018 3.133678 4.224157 4.223261 2.196524 2.899839 2.801639 1.093458 2.731412 3.472990 4.867304 3.159501 6.229336 4.671296 4.696746 7.109667 7.210629 5.927019 8.430890 8.768228 9.556694 10.107854 10.799330 11.054461 3.322561 2.205207 0.000000 4.634218 5.348193 4.551938 5.396422 5.653891 2.166592 3.483443 4.069065 1.093494 2.794334 2.672121 6.296909 4.753402 7.603756 6.267618 5.939691 8.700828 8.691139 7.560125 10.054411 10.463245 11.111908 11.803341 12.382487 12.705408 3.707189 3.657765 1.763171 0.000000 4.080269 4.151972 4.103544 5.142714 5.707239 2.189105 2.715907 3.134287 1.094829 3.480095 2.810463 5.036849 4.550668 6.315340 5.044856 5.940970 7.411747 7.375298 6.331764 8.769748 9.315675 9.720507 10.649634 11.006189 11.435074 2.524527 2.563284 1.774650 1.768967 0.000000 2.655661 4.703372 3.392156 3.120426 4.271158 2.190204 2.809297 3.650225 3.480671 1.092646 2.788929 5.882649 4.071025 6.812846 6.449118 3.686068 8.524042 8.072640 7.770519 9.954631 10.479544 10.961793 11.860311 12.288167 12.706009 3.754040 4.246648 3.743790 3.802292 4.339409 0.000000 3.455651 4.439292 2.563502 2.826654 3.064168 2.202250 2.936038 3.117361 2.750713 1.091060 3.474319 5.358244 2.728346 6.493547 5.554313 3.052865 7.766480 7.597971 6.817566 9.129447 9.467946 10.272880 10.829909 11.540010 11.799242 3.925830 3.371258 2.512338 3.130004 3.751970 1.772571 0.000000 3.957868 5.596525 4.155330 4.341308 4.796424 2.160172 3.516741 4.297497 2.772198 1.093789 2.674352 6.699827 4.448715 7.835851 6.971510 4.684069 9.265575 9.031801 8.298972 10.668507 11.073966 11.759343 12.446241 13.059731 13.381561 4.281950 4.478164 3.080394 2.603841 3.792373 1.764754 1.759151 0.000000 2.621870 4.995247 4.845780 4.903822 6.426536 2.189609 2.731518 4.242260 3.470632 2.764455 1.092517 6.364530 5.816861 7.229942 7.094511 5.877452 9.174964 8.589391 8.479156 10.658261 11.415054 11.471034 12.803851 12.853870 13.475950 2.919194 4.711993 4.339989 3.698423 3.805429 2.606192 3.800584 3.028829 0.000000 3.949647 5.804831 5.319561 5.673888 6.663043 2.174053 3.454972 4.757812 2.745127 2.718946 1.093528 7.068457 5.973980 8.148781 7.496318 6.441611 9.789724 9.432955 8.882067 11.243404 11.862729 12.162233 13.245343 13.514533 14.021712 3.612359 4.863392 3.717613 2.456442 3.185397 3.119788 3.706514 2.430396 1.769003 0.000000 3.319537 4.830563 5.084656 5.576625 6.875222 2.187574 2.722414 4.097777 2.741609 3.467939 1.094574 6.098784 5.971036 7.085929 6.644426 6.602072 8.808614 8.371256 8.007084 10.261038 11.027304 11.045042 12.393956 12.410211 13.038896 2.359384 4.206948 3.786452 2.977638 2.602497 3.802001 4.341462 3.685873 1.771947 1.770995 0.000000 0.971158 2.923672 2.568366 2.067817 4.181251 2.836472 1.963965 2.529317 4.162289 2.863130 3.548190 4.140452 3.804838 4.780770 5.088645 3.269332 6.813468 6.105965 6.348352 8.260874 8.993116 9.105542 10.362885 10.460177 11.037328 2.811681 3.545338 4.340980 4.958332 4.599336 2.357444 3.111528 3.889155 3.198915 4.428826 4.102093 0.000000 4.934368 3.802548 2.131313 3.240060 2.153377 4.176095 4.027962 2.848594 3.816849 4.098182 5.711425 3.843353 1.078079 5.074201 3.281977 3.160602 5.382958 5.719508 4.218997 6.544038 6.613808 7.839705 7.922457 8.971200 9.014483 4.708256 2.484823 2.835278 4.550496 4.286244 4.741109 3.207455 4.778169 6.254965 6.168051 6.126999 4.619139 0.000000 4.479077 2.536874 4.333050 4.412366 5.878621 6.210989 4.685519 3.901735 6.794138 6.820188 7.045644 2.142739 5.278074 1.083540 3.391935 5.362657 3.419122 2.156286 3.859304 4.671749 5.820356 5.071066 7.029796 6.422756 7.294671 4.683066 4.524749 6.650891 7.876489 6.620993 6.700250 6.664685 7.898399 6.970569 8.091629 6.985804 4.478916 5.732709 0.000000 5.084777 2.754970 3.030868 4.246364 4.188746 4.891097 4.106875 2.679074 4.467539 5.519611 6.212121 2.166208 3.015090 3.406503 1.081301 4.737306 3.409354 3.868555 2.139512 4.653281 5.042163 5.807121 6.391638 7.011304 7.268338 4.252488 2.084047 3.800575 5.440364 4.304839 6.082867 4.989321 6.351084 6.765861 6.926886 6.207232 5.096723 2.558953 4.296952 0.000000 4.717308 4.995404 3.136840 2.099210 2.155531 5.371051 5.024711 4.489096 6.157103 4.451398 6.566639 5.373097 3.144555 5.891022 5.764601 1.078807 7.040295 6.702449 6.587922 8.174867 8.403393 9.269077 9.636880 10.399280 10.572214 6.054989 5.180436 5.675390 6.798913 6.914544 4.110553 3.759050 5.229508 6.425757 7.085411 7.355390 3.784652 4.173301 5.937893 5.762927 0.000000 6.843269 4.486366 5.956891 6.170952 7.000895 8.285184 6.840406 5.735671 8.589565 8.849609 9.273623 3.385567 6.490063 2.134559 3.871041 6.776975 2.160021 1.083711 3.389888 2.733239 3.999586 2.785614 4.965639 4.051536 4.993695 6.822743 6.061040 8.234601 9.679362 8.353131 8.844373 8.492786 9.915136 9.318500 10.280918 9.175870 6.756619 6.732531 2.468838 4.952122 7.303432 0.000000 7.225919 4.587814 5.062517 6.029593 5.636812 7.316648 6.427845 4.956342 6.866711 7.860846 8.625684 3.379813 4.808673 3.859405 2.134150 6.272893 2.156205 3.390122 1.083758 2.729288 2.783068 3.995442 4.048298 4.961123 4.989467 6.504906 4.509547 6.135897 7.795217 6.637724 8.356968 7.224094 8.702366 9.135209 9.359746 8.566551 7.153973 4.336191 4.942764 2.435028 7.143051 4.297355 0.000000 8.861578 6.288298 6.516605 7.170011 6.515677 9.229343 8.289009 6.766481 8.922808 9.536627 10.605718 4.973967 6.108177 4.952289 4.041917 7.123112 2.724883 3.992226 2.778915 2.157845 1.084041 3.396362 2.144757 3.867568 3.396290 8.502054 6.522876 8.113807 9.843639 8.826099 9.906634 8.777098 10.410434 11.007613 11.353697 10.653634 8.607465 5.808803 5.939989 4.530531 7.757357 4.478775 2.338726 0.000000 8.799480 6.217575 7.755762 8.213145 8.736286 9.939956 8.562874 7.395158 9.967004 10.656496 10.923648 4.979650 8.102461 4.042515 4.963407 8.758971 2.724696 2.779094 3.989609 2.158074 3.396547 1.084093 3.867637 2.144638 3.396225 8.378489 7.439648 9.563776 11.030388 9.561834 10.802122 10.267707 11.674420 11.110143 11.900799 10.679398 8.823244 8.082735 4.564154 5.935484 9.368151 2.338973 4.475294 4.299172 0.000000 11.249664 8.631000 8.966670 9.555448 8.839518 11.677857 10.711455 9.201231 11.326477 11.995335 13.036503 7.272300 8.530261 7.018104 6.406370 9.444204 4.660176 5.816300 5.056233 3.411829 2.147391 3.868128 1.084439 3.394856 2.154083 10.866477 8.942113 10.510173 12.229136 11.174932 12.355694 11.220115 12.860663 13.437746 13.791036 13.038066 10.998278 8.206642 7.922362 6.910460 9.979188 5.948671 4.551009 2.461446 4.952069 0.000000 11.198294 8.579208 9.900417 10.354205 10.576461 12.248366 10.925186 9.672951 12.170097 12.901837 13.298484 7.275880 10.051618 6.405557 7.026475 10.723214 4.659817 5.057361 5.813108 3.411779 3.868126 2.147328 3.394923 1.084442 2.154155 10.772908 9.634017 11.669421 13.207648 11.770979 13.080978 12.418423 13.902610 13.522126 14.247252 13.063237 11.163236 9.945833 6.945795 7.906859 11.265872 4.553214 5.944037 4.952002 2.461070 4.295083 0.000000 12.265643 9.585120 10.418178 10.934690 10.637830 13.011334 11.853822 10.437401 12.768407 13.496018 14.237213 8.202202 10.245312 7.599952 7.604430 11.029711 5.388004 6.232280 6.229657 3.903477 3.402299 3.402384 2.156193 2.156288 1.084144 11.850234 10.270362 12.086772 13.742626 12.477990 13.771335 12.842884 14.435659 14.559627 15.094109 14.111455 12.110270 10.013606 8.337526 8.309530 11.544966 5.990501 5.986204 4.290840 4.290831 2.485876 2.486173 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6122,-1.2721,-1.4526;-1.0196,-1.1752,-.476;-2.0039,.9556,-.2536;-2.3402,1.2945,-1.5325;-1.8873,3.1418,-.3129;-4.5869,-.6102,.7387;-3.3548,-1.151,-.0507;-2.0186,-.4294,.2054;-4.2354,-.4612,2.2294;-5.1131,.73,.1946;-5.6992,-1.6677,.5955;.3177,-.8706,-.2686;-1.7407,2.0698,.4522;1.1887,-1.2781,-1.2795;.8156,-.2359,.8686;-2.2574,2.6116,-1.5133;3.0838,-.4179,-.0169;2.5538,-1.0578,-1.1498;2.1873,-.0158,.9821;4.5423,-.1751,.116;5.0271,1.0014,.7109;5.4757,-1.1158,-.3496;6.3962,1.2274,.8382;6.8448,-.8881,-.2245;7.3123,.2843,.3708;-3.1759,-2.1698,.3038;-1.825,-.3986,1.2756;-3.5525,.374,2.4078;-5.1456,-.2691,2.804;-3.7755,-1.3734,2.6232;-5.3265,.6723,-.8754;-4.4184,1.5537,.3658;-6.0469,.9816,.7056;-5.9735,-1.8165,-.4515;-6.5931,-1.3469,1.1375;-5.3806,-2.631,1.0061;-3.4749,-.4024,-1.8624;-1.4563,2.0491,1.4919;.7835,-1.7575,-2.1627;.1646,.0773,1.6732;-2.466,3.2072,-2.3883;3.2121,-1.3656,-1.9537;2.5601,.4618,1.8807;4.3288,1.7534,1.0603;5.129,-2.0408,-.7961;6.7474,2.1459,1.2956;7.5467,-1.6317,-.5856;8.3774,.4609,.4689; 0.5712386 0.0908005 0.0865480 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= 688 RedAO= T EigKep= 1.07D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.17D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03354067857 -1091.03354067853 0.000000000041 -1091.03354068 2 1.086274638269e+03 -6.797970600653e+03 2.490847250354e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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. PT2012.300S Sat Jul 3 15:34:50 2021 -19.16884 -19.12789 -14.41280 -14.35610 -14.32228 -10.28641 -10.25173 -10.24365 -10.23369 -10.23350 -10.18944 -10.18731 -10.18552 -10.18110 -10.18044 -10.18028 -10.17761 -10.17566 -10.17560 -10.17501 -10.17496 -10.17415 -10.15252 -10.14964 -10.14902 -1.10827 -1.07730 -1.03049 -0.91887 -0.87635 -0.86278 -0.85251 -0.81928 -0.78806 -0.76116 -0.75378 -0.74802 -0.71620 -0.68421 -0.68168 -0.66725 -0.64742 -0.63906 -0.62764 -0.60664 -0.59770 -0.58548 -0.56660 -0.54769 -0.54121 -0.52772 -0.51937 -0.48747 -0.48346 -0.47836 -0.46699 -0.46438 -0.45396 -0.45116 -0.44367 -0.44066 -0.43570 -0.43003 -0.42924 -0.42023 -0.41788 -0.41013 -0.39049 -0.38844 -0.38000 -0.37706 -0.37454 -0.37227 -0.36065 -0.35791 -0.35376 -0.34599 -0.34538 -0.33741 -0.33098 -0.32601 -0.32068 -0.30982 -0.30408 -0.28880 -0.28296 -0.27374 -0.26522 -0.26067 -0.22553 -0.03931 -0.02414 -0.02142 -0.01702 0.00376 0.01084 0.01160 0.01919 0.02080 0.02348 0.02619 0.03233 0.03584 0.03833 0.04127 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0.41661 0.42868 0.43535 0.44011 0.44223 0.44433 0.45129 0.46187 0.46545 0.47690 0.47804 0.48323 0.49627 0.50502 0.51372 0.52189 0.52669 0.52989 0.53503 0.53922 0.54353 0.54713 0.55659 0.56007 0.56415 0.56518 0.57319 0.57564 0.58009 0.58541 0.59090 0.59497 0.60036 0.60187 0.61048 0.61156 0.61639 0.61827 0.62256 0.62523 0.63188 0.63907 0.64314 0.64836 0.65019 0.65541 0.66113 0.66322 0.66839 0.67312 0.68036 0.68216 0.68623 0.68926 0.69407 0.69795 0.70390 0.70600 0.71070 0.71553 0.71944 0.72330 0.72887 0.73032 0.73384 0.73919 0.74134 0.74333 0.74930 0.75320 0.75728 0.75894 0.76090 0.76518 0.77458 0.78280 0.79331 0.79618 0.79986 0.80200 0.81070 0.81716 0.82607 0.83089 0.83292 0.83410 0.84710 0.85241 0.86144 0.86261 0.86717 0.87523 0.87832 0.88573 0.88724 0.89390 0.90909 0.91065 0.91785 0.92064 0.92487 0.92797 0.93645 0.94189 0.94594 0.97229 0.97985 0.98701 0.99056 0.99339 1.00491 1.01386 1.01793 1.02821 1.03143 1.03382 1.03750 1.05473 1.06441 1.06969 1.07662 1.07947 1.08188 1.09364 1.10041 1.10775 1.11614 1.12420 1.12716 1.13833 1.14307 1.14967 1.15521 1.16639 1.16700 1.17459 1.18210 1.19293 1.20625 1.23114 1.24069 1.26532 1.27170 1.28427 1.29333 1.31143 1.31745 1.32475 1.32798 1.34050 1.35295 1.36347 1.38303 1.40014 1.40968 1.42174 1.42909 1.45346 1.46996 1.47326 1.47940 1.47998 1.49301 1.49798 1.50031 1.51219 1.51623 1.51882 1.52244 1.53464 1.53623 1.54467 1.55021 1.55243 1.55434 1.56243 1.56365 1.57686 1.57985 1.58448 1.59844 1.59972 1.60637 1.61976 1.62805 1.64033 1.64118 1.65921 1.66108 1.66375 1.66762 1.66947 1.67446 1.68182 1.69465 1.69749 1.70351 1.70700 1.71377 1.73003 1.73678 1.74483 1.74802 1.75434 1.75780 1.76151 1.77398 1.77802 1.77949 1.78570 1.78710 1.79817 1.80140 1.80358 1.81077 1.82830 1.83579 1.84318 1.85121 1.85559 1.86247 1.86773 1.87573 1.88301 1.90521 1.91201 1.91553 1.92744 1.93154 1.93752 1.94525 1.94705 1.95282 1.95677 1.96863 1.97587 1.98032 2.00241 2.01222 2.01699 2.02006 2.02744 2.02985 2.03293 2.03821 2.05221 2.06381 2.06774 2.08845 2.09141 2.09616 2.09846 2.11097 2.12291 2.12731 2.14548 2.15515 2.17106 2.19956 2.21094 2.21486 2.23127 2.23904 2.26278 2.26608 2.27551 2.28210 2.29812 2.31026 2.33159 2.33919 2.34774 2.35208 2.35829 2.39831 2.39938 2.40494 2.42177 2.42447 2.42806 2.44043 2.44430 2.44780 2.45315 2.45985 2.46765 2.47922 2.49464 2.50843 2.53519 2.54149 2.54806 2.55113 2.56242 2.57337 2.58071 2.60034 2.60466 2.61590 2.61678 2.63414 2.63788 2.64505 2.66228 2.66588 2.67178 2.67575 2.68147 2.69321 2.70437 2.70544 2.71004 2.72635 2.73242 2.74509 2.74643 2.75925 2.76209 2.76459 2.76863 2.77334 2.79127 2.80157 2.80479 2.81080 2.81374 2.82152 2.82320 2.83720 2.83923 2.84576 2.85502 2.85967 2.86544 2.87363 2.87904 2.88378 2.89964 2.91733 2.92312 2.93059 2.93598 2.94243 2.95150 2.96105 2.98090 2.98623 3.00634 3.01326 3.03536 3.04168 3.05153 3.06401 3.08571 3.09037 3.09620 3.11756 3.12869 3.14111 3.15840 3.17793 3.19101 3.20346 3.21666 3.23020 3.23613 3.25454 3.27901 3.28284 3.29460 3.31549 3.33513 3.36451 3.38057 3.40596 3.44033 3.46884 3.49988 3.52563 3.53050 3.55680 3.57876 3.59122 3.63538 3.64307 3.65235 3.68795 3.71020 3.72982 3.79059 3.80284 3.80509 3.80873 3.83547 3.83928 3.84097 3.86632 3.88090 3.94065 3.95219 3.98543 3.99102 4.02799 4.03340 4.04299 4.05972 4.14784 4.15299 4.16947 4.17555 4.20396 4.21167 4.24958 4.29906 4.30356 4.34763 4.48460 4.50929 4.68559 4.81111 4.83076 4.86655 5.07004 5.12312 5.17579 5.41659 5.43725 5.45240 5.68087 5.83279 23.58251 23.73209 23.78436 23.81939 23.82257 23.93537 23.94595 23.95737 23.96487 23.96573 23.97652 23.99000 23.99943 24.02247 24.04138 24.07572 24.09794 24.10977 24.18187 24.19555 35.50918 35.53385 35.69932 49.96515 50.00706 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.320051 0.037836 0.373085 -0.377178 -0.201059 0.641221 -0.424032 -0.683938 -0.619839 -0.689805 -0.610664 -0.395833 -0.111687 -0.278080 0.305330 -0.072126 1.030293 -0.577334 -0.187365 1.200241 -0.564586 -0.534740 -0.411517 -0.300204 -0.276480 0.198589 0.243583 0.150195 0.164227 0.162664 0.169242 0.153189 0.163135 0.158579 0.156069 0.151738 0.290755 0.213263 0.163336 0.173236 0.187066 0.165717 0.165140 0.165343 0.161521 0.163891 0.164028 0.164006 -0.00000 0.5503 0.4343 5.1997 5.2468 -140.0815 -161.4424 -144.8104 -3.7555 -13.0850 0.1254 8.6966 -12.6643 3.9677 -3.7555 -13.0850 0.1254 63.5801 -46.5942 -7.2441 30.3742 16.0590 36.1306 -24.4109 19.4516 -4.5314 56.0490 -13513.3306 -1954.7190 -1012.8111 -88.9333 -137.5366 86.3900 -34.8127 1.1364 -6.8426 -2702.6738 -2684.5263 -405.4762 77.9165 5.9064 -53.1634 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS12 PAULAPLA 2021-07-03T00:00:00.000 0 Wavefunction bitertanol_RR CONF60 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0335407 RMSD=4.425e-09 Dipole=0.2090227,0.0668338,2.0525496 Quadrupole=6.5519933,-9.4096899,2.8576967,-2.2295358,-9.8436105,-0.5835582 PG=C01 [X(C20H23N3O2)] 0 -3.6525549022 -1.2489555075 -1.5120727952 0 -1.0636796776 -1.1924438292 -0.522670205 0 -2.0569765327 0.9205042434 -0.1951436319 0 -2.3903340319 1.3230396108 -1.4562181261 0 -1.9487726985 3.1072455953 -0.142137752 0 -4.6371733116 -0.7036350674 0.7067056959 0 -3.400298573 -1.1987635686 -0.104963037 0 -2.0677929967 -0.4862443731 0.1923753623 0 -4.2911475817 -0.6297668712 2.204291986 0 -5.1667797734 0.6606001499 0.2300397627 0 -5.7447916818 -1.7566487576 0.5056750256 0 0.2717597571 -0.8938492395 -0.2953197353 0 -1.8005594934 1.9980601644 0.5677004834 0 1.1476869785 -1.2458897981 -1.3226602471 0 0.7633444037 -0.3163097909 0.8745904943 0 -2.3127985794 2.6377811325 -1.3693602517 0 3.035253207 -0.4443428794 -0.0110775105 0 2.5114897293 -1.0274232315 -1.1770017433 0 2.1338223447 -0.0972093622 1.0040754566 0 4.4923311321 -0.2031993337 0.1392381814 0 4.9704826641 0.943088518 0.795198157 0 5.4308969953 -1.1153968244 -0.3705208549 0 6.3383169495 1.1674696822 0.9387710593 0 6.7986985425 -0.8892338044 -0.2291627376 0 7.2596213426 0.252858393 0.4269075379 0 -3.2186464288 -2.2336723803 0.197620593 0 -1.8779387765 -0.5095429017 1.263466833 0 -3.6121375643 0.1977073485 2.4276363725 0 -5.2040867989 -0.470797102 2.7848095823 0 -3.8290663778 -1.5591993425 2.5525537115 0 -5.3763785667 0.6569252346 -0.8423078499 0 -4.4759206289 1.4771168541 0.4455081625 0 -6.1032240271 0.8822940047 0.7499421959 0 -6.0150357931 -1.8526658746 -0.5485275489 0 -6.64176072 -1.4672865121 1.0602200393 0 -5.4238426522 -2.7385129318 0.8676507548 0 -3.5173347644 -0.3589635546 -1.8764585733 0 -1.519534427 1.925326146 1.6059624895 0 0.7473432855 -1.6809890157 -2.2306654311 0 0.1084868263 -0.0470867414 1.6918371065 0 -2.5208384775 3.276557187 -2.2134628686 0 3.173639636 -1.2912193421 -1.9933335497 0 2.5017716643 0.3352145599 1.9271973293 0 4.2681707381 1.6736450558 1.1801514136 0 5.0893723685 -2.0176566547 -0.8650374868 0 6.6843546795 2.0626202514 1.4437187798 0 7.5047083857 -1.6107798206 -0.6253132059 0 8.3237314454 0.428266611 0.5376782149 Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6526,-1.249,-1.5121;-1.0637,-1.1924,-.5227;-2.057,.9205,-.1951;-2.3903,1.323,-1.4562;-1.9488,3.1072,-.1421;-4.6372,-.7036,.7067;-3.4003,-1.1988,-.105;-2.0678,-.4862,.1924;-4.2911,-.6298,2.2043;-5.1668,.6606,.23;-5.7448,-1.7566,.5057;.2718,-.8938,-.2953;-1.8006,1.9981,.5677;1.1477,-1.2459,-1.3227;.7633,-.3163,.8746;-2.3128,2.6378,-1.3694;3.0353,-.4443,-.0111;2.5115,-1.0274,-1.177;2.1338,-.0972,1.0041;4.4923,-.2032,.1392;4.9705,.9431,.7952;5.4309,-1.1154,-.3705;6.3383,1.1675,.9388;6.7987,-.8892,-.2292;7.2596,.2529,.4269;-3.2186,-2.2337,.1976;-1.8779,-.5095,1.2635;-3.6121,.1977,2.4276;-5.2041,-.4708,2.7848;-3.8291,-1.5592,2.5526;-5.3764,.6569,-.8423;-4.4759,1.4771,.4455;-6.1032,.8823,.7499;-6.015,-1.8527,-.5485;-6.6418,-1.4673,1.0602;-5.4238,-2.7385,.8677;-3.5173,-.359,-1.8765;-1.5195,1.9253,1.606;.7473,-1.681,-2.2307;.1085,-.0471,1.6918;-2.5208,3.2766,-2.2135;3.1736,-1.2912,-1.9933;2.5018,.3352,1.9272;4.2682,1.6736,1.1802;5.0894,-2.0177,-.865;6.6844,2.0626,1.4437;7.5047,-1.6108,-.6253;8.3237,.4283,.5377; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF60/op #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 bitertanol_RR CONF60 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2129.8591966188 48 48 48 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 -0.0538988598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.772073 0.000000 2.997787 2.357639 0.000000 2.865568 2.993189 1.365090 0.000000 4.874021 4.406305 2.190058 2.259463 0.000000 2.487936 3.810532 3.179399 3.719400 4.740342 0.000000 1.430423 2.373670 2.510765 3.034042 4.544230 1.560070 0.000000 2.449151 1.420652 1.459188 2.468887 3.610988 2.629355 1.540021 0.000000 3.821330 4.262567 3.626590 4.563538 4.995770 1.538816 2.539691 3.001952 0.000000 2.995703 4.564622 3.149477 3.315259 4.059576 1.539101 2.586487 3.304601 2.515840 0.000000 2.950680 4.825830 4.610670 4.958416 6.203780 1.541450 2.486114 3.902871 2.503646 2.500633 0.000000 4.123934 1.387172 2.953799 3.653632 4.578536 5.013767 3.689610 2.424355 5.209407 5.680671 6.130653 0.000000 4.277669 3.451263 1.344919 2.213534 1.325190 3.919803 3.637489 2.526668 3.973278 3.637891 5.445976 3.660936 0.000000 4.803978 2.352229 4.029197 4.374338 5.470967 6.154427 4.708416 3.634791 6.511522 6.776287 7.149122 1.395210 4.773765 0.000000 5.105503 2.461293 3.260100 4.250391 4.484423 5.416992 4.367399 2.917128 5.235862 6.044516 6.675815 1.394237 3.467577 2.416557 0.000000 4.113640 4.116771 2.096013 1.319887 1.363447 4.569226 4.183352 3.501226 5.230844 3.822634 5.882631 4.506209 2.103292 5.201927 4.819193 0.000000 6.901244 4.197932 5.275177 5.886346 6.121395 7.710290 6.480300 5.107272 7.656265 8.279637 8.892602 2.814204 5.448431 2.434262 2.441796 6.320291 0.000000 6.177119 3.638299 5.062544 5.443392 6.169309 7.399769 6.010646 4.810187 7.607046 7.986552 8.457503 2.410725 5.548991 1.388849 2.787602 6.061723 1.404881 0.000000 6.414022 3.708707 4.476233 5.342110 5.315065 6.804599 5.750642 4.296950 6.557772 7.380528 8.066889 2.406313 4.478832 2.775901 1.393909 5.734615 1.401290 2.401047 0.000000 8.376133 5.682076 6.653417 7.228137 7.247485 9.160803 7.958919 6.566442 9.033045 9.698083 10.360799 4.298728 6.680539 3.796182 3.802483 7.527073 1.484527 2.517055 2.514307 0.000000 9.191590 6.535166 7.096934 7.706806 7.310148 9.748158 8.687220 7.207199 9.499327 10.156933 11.053936 5.161547 6.856510 4.887813 4.392311 7.784824 2.513993 3.717410 3.028612 1.404595 0.000000 9.155877 6.496816 7.761694 8.264162 8.505433 10.133904 8.835581 7.546061 10.068945 10.762230 11.228310 5.164440 7.928924 4.389702 4.896416 8.663074 2.513687 3.030031 3.714421 1.404587 2.410030 0.000000 10.567084 7.905350 8.475123 9.052598 8.579449 11.136259 10.076164 8.599684 10.854359 11.538044 12.439435 6.524962 8.189559 6.154755 5.769405 9.073648 3.796101 4.892715 4.391065 2.434266 1.393532 2.783727 0.000000 10.535842 7.873695 9.038766 9.530904 9.617571 11.475603 10.204449 8.885650 11.356659 12.074168 12.594901 6.527276 9.105970 5.766877 6.162144 9.836629 3.795920 4.392910 4.889708 2.434275 2.783719 1.393561 2.409575 0.000000 11.184394 8.501055 9.361180 9.890050 9.657425 11.938463 10.771443 9.359591 11.719999 12.434647 13.158992 7.118059 9.227807 6.531690 6.536512 10.027246 4.303860 5.172659 5.170057 2.819333 2.419134 2.419142 1.395464 1.395440 0.000000 2.020147 2.499371 3.384165 4.008926 5.500311 2.147650 1.093431 2.092366 2.783793 3.488995 2.589181 3.771081 4.478336 4.727773 4.471109 5.196831 6.508188 6.014905 5.819258 7.974046 8.804019 8.740019 10.171166 10.116168 10.771699 0.000000 3.376331 2.078378 2.050520 3.319276 3.880966 2.821530 2.159909 1.088037 2.592910 3.640561 4.133046 2.683041 2.603488 4.047798 2.676741 4.126322 5.076236 5.048878 4.041229 6.475961 7.016430 7.513724 8.391940 8.812272 9.207393 2.430257 0.000000 4.197115 4.139018 3.133678 4.224157 4.223261 2.196524 2.899839 2.801639 1.093458 2.731412 3.472990 4.867304 3.159501 6.229336 4.671296 4.696746 7.109667 7.210629 5.927019 8.430890 8.768228 9.556694 10.107854 10.799330 11.054461 3.322561 2.205207 0.000000 4.634218 5.348193 4.551938 5.396422 5.653891 2.166592 3.483443 4.069065 1.093494 2.794334 2.672121 6.296909 4.753402 7.603756 6.267618 5.939691 8.700828 8.691139 7.560125 10.054411 10.463245 11.111908 11.803341 12.382487 12.705408 3.707189 3.657765 1.763171 0.000000 4.080269 4.151972 4.103544 5.142714 5.707239 2.189105 2.715907 3.134287 1.094829 3.480095 2.810463 5.036849 4.550668 6.315340 5.044856 5.940970 7.411747 7.375298 6.331764 8.769748 9.315675 9.720507 10.649634 11.006189 11.435074 2.524527 2.563284 1.774650 1.768967 0.000000 2.655661 4.703372 3.392156 3.120426 4.271158 2.190204 2.809297 3.650225 3.480671 1.092646 2.788929 5.882649 4.071025 6.812846 6.449118 3.686068 8.524042 8.072640 7.770519 9.954631 10.479544 10.961793 11.860311 12.288167 12.706009 3.754040 4.246648 3.743790 3.802292 4.339409 0.000000 3.455651 4.439292 2.563502 2.826654 3.064168 2.202250 2.936038 3.117361 2.750713 1.091060 3.474319 5.358244 2.728346 6.493547 5.554313 3.052865 7.766480 7.597971 6.817566 9.129447 9.467946 10.272880 10.829909 11.540010 11.799242 3.925830 3.371258 2.512338 3.130004 3.751970 1.772571 0.000000 3.957868 5.596525 4.155330 4.341308 4.796424 2.160172 3.516741 4.297497 2.772198 1.093789 2.674352 6.699827 4.448715 7.835851 6.971510 4.684069 9.265575 9.031801 8.298972 10.668507 11.073966 11.759343 12.446241 13.059731 13.381561 4.281950 4.478164 3.080394 2.603841 3.792373 1.764754 1.759151 0.000000 2.621870 4.995247 4.845780 4.903822 6.426536 2.189609 2.731518 4.242260 3.470632 2.764455 1.092517 6.364530 5.816861 7.229942 7.094511 5.877452 9.174964 8.589391 8.479156 10.658261 11.415054 11.471034 12.803851 12.853870 13.475950 2.919194 4.711993 4.339989 3.698423 3.805429 2.606192 3.800584 3.028829 0.000000 3.949647 5.804831 5.319561 5.673888 6.663043 2.174053 3.454972 4.757812 2.745127 2.718946 1.093528 7.068457 5.973980 8.148781 7.496318 6.441611 9.789724 9.432955 8.882067 11.243404 11.862729 12.162233 13.245343 13.514533 14.021712 3.612359 4.863392 3.717613 2.456442 3.185397 3.119788 3.706514 2.430396 1.769003 0.000000 3.319537 4.830563 5.084656 5.576625 6.875222 2.187574 2.722414 4.097777 2.741609 3.467939 1.094574 6.098784 5.971036 7.085929 6.644426 6.602072 8.808614 8.371256 8.007084 10.261038 11.027304 11.045042 12.393956 12.410211 13.038896 2.359384 4.206948 3.786452 2.977638 2.602497 3.802001 4.341462 3.685873 1.771947 1.770995 0.000000 0.971158 2.923672 2.568366 2.067817 4.181251 2.836472 1.963965 2.529317 4.162289 2.863130 3.548190 4.140452 3.804838 4.780770 5.088645 3.269332 6.813468 6.105965 6.348352 8.260874 8.993116 9.105542 10.362885 10.460177 11.037328 2.811681 3.545338 4.340980 4.958332 4.599336 2.357444 3.111528 3.889155 3.198915 4.428826 4.102093 0.000000 4.934368 3.802548 2.131313 3.240060 2.153377 4.176095 4.027962 2.848594 3.816849 4.098182 5.711425 3.843353 1.078079 5.074201 3.281977 3.160602 5.382958 5.719508 4.218997 6.544038 6.613808 7.839705 7.922457 8.971200 9.014483 4.708256 2.484823 2.835278 4.550496 4.286244 4.741109 3.207455 4.778169 6.254965 6.168051 6.126999 4.619139 0.000000 4.479077 2.536874 4.333050 4.412366 5.878621 6.210989 4.685519 3.901735 6.794138 6.820188 7.045644 2.142739 5.278074 1.083540 3.391935 5.362657 3.419122 2.156286 3.859304 4.671749 5.820356 5.071066 7.029796 6.422756 7.294671 4.683066 4.524749 6.650891 7.876489 6.620993 6.700250 6.664685 7.898399 6.970569 8.091629 6.985804 4.478916 5.732709 0.000000 5.084777 2.754970 3.030868 4.246364 4.188746 4.891097 4.106875 2.679074 4.467539 5.519611 6.212121 2.166208 3.015090 3.406503 1.081301 4.737306 3.409354 3.868555 2.139512 4.653281 5.042163 5.807121 6.391638 7.011304 7.268338 4.252488 2.084047 3.800575 5.440364 4.304839 6.082867 4.989321 6.351084 6.765861 6.926886 6.207232 5.096723 2.558953 4.296952 0.000000 4.717308 4.995404 3.136840 2.099210 2.155531 5.371051 5.024711 4.489096 6.157103 4.451398 6.566639 5.373097 3.144555 5.891022 5.764601 1.078807 7.040295 6.702449 6.587922 8.174867 8.403393 9.269077 9.636880 10.399280 10.572214 6.054989 5.180436 5.675390 6.798913 6.914544 4.110553 3.759050 5.229508 6.425757 7.085411 7.355390 3.784652 4.173301 5.937893 5.762927 0.000000 6.843269 4.486366 5.956891 6.170952 7.000895 8.285184 6.840406 5.735671 8.589565 8.849609 9.273623 3.385567 6.490063 2.134559 3.871041 6.776975 2.160021 1.083711 3.389888 2.733239 3.999586 2.785614 4.965639 4.051536 4.993695 6.822743 6.061040 8.234601 9.679362 8.353131 8.844373 8.492786 9.915136 9.318500 10.280918 9.175870 6.756619 6.732531 2.468838 4.952122 7.303432 0.000000 7.225919 4.587814 5.062517 6.029593 5.636812 7.316648 6.427845 4.956342 6.866711 7.860846 8.625684 3.379813 4.808673 3.859405 2.134150 6.272893 2.156205 3.390122 1.083758 2.729288 2.783068 3.995442 4.048298 4.961123 4.989467 6.504906 4.509547 6.135897 7.795217 6.637724 8.356968 7.224094 8.702366 9.135209 9.359746 8.566551 7.153973 4.336191 4.942764 2.435028 7.143051 4.297355 0.000000 8.861578 6.288298 6.516605 7.170011 6.515677 9.229343 8.289009 6.766481 8.922808 9.536627 10.605718 4.973967 6.108177 4.952289 4.041917 7.123112 2.724883 3.992226 2.778915 2.157845 1.084041 3.396362 2.144757 3.867568 3.396290 8.502054 6.522876 8.113807 9.843639 8.826099 9.906634 8.777098 10.410434 11.007613 11.353697 10.653634 8.607465 5.808803 5.939989 4.530531 7.757357 4.478775 2.338726 0.000000 8.799480 6.217575 7.755762 8.213145 8.736286 9.939956 8.562874 7.395158 9.967004 10.656496 10.923648 4.979650 8.102461 4.042515 4.963407 8.758971 2.724696 2.779094 3.989609 2.158074 3.396547 1.084093 3.867637 2.144638 3.396225 8.378489 7.439648 9.563776 11.030388 9.561834 10.802122 10.267707 11.674420 11.110143 11.900799 10.679398 8.823244 8.082735 4.564154 5.935484 9.368151 2.338973 4.475294 4.299172 0.000000 11.249664 8.631000 8.966670 9.555448 8.839518 11.677857 10.711455 9.201231 11.326477 11.995335 13.036503 7.272300 8.530261 7.018104 6.406370 9.444204 4.660176 5.816300 5.056233 3.411829 2.147391 3.868128 1.084439 3.394856 2.154083 10.866477 8.942113 10.510173 12.229136 11.174932 12.355694 11.220115 12.860663 13.437746 13.791036 13.038066 10.998278 8.206642 7.922362 6.910460 9.979188 5.948671 4.551009 2.461446 4.952069 0.000000 11.198294 8.579208 9.900417 10.354205 10.576461 12.248366 10.925186 9.672951 12.170097 12.901837 13.298484 7.275880 10.051618 6.405557 7.026475 10.723214 4.659817 5.057361 5.813108 3.411779 3.868126 2.147328 3.394923 1.084442 2.154155 10.772908 9.634017 11.669421 13.207648 11.770979 13.080978 12.418423 13.902610 13.522126 14.247252 13.063237 11.163236 9.945833 6.945795 7.906859 11.265872 4.553214 5.944037 4.952002 2.461070 4.295083 0.000000 12.265643 9.585120 10.418178 10.934690 10.637830 13.011334 11.853822 10.437401 12.768407 13.496018 14.237213 8.202202 10.245312 7.599952 7.604430 11.029711 5.388004 6.232280 6.229657 3.903477 3.402299 3.402384 2.156193 2.156288 1.084144 11.850234 10.270362 12.086772 13.742626 12.477990 13.771335 12.842884 14.435659 14.559627 15.094109 14.111455 12.110270 10.013606 8.337526 8.309530 11.544966 5.990501 5.986204 4.290840 4.290831 2.485876 2.486173 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6122,-1.2721,-1.4526;-1.0196,-1.1752,-.476;-2.0039,.9556,-.2536;-2.3402,1.2945,-1.5325;-1.8873,3.1418,-.3129;-4.5869,-.6102,.7387;-3.3548,-1.151,-.0507;-2.0186,-.4294,.2054;-4.2354,-.4612,2.2294;-5.1131,.73,.1946;-5.6992,-1.6677,.5955;.3177,-.8706,-.2686;-1.7407,2.0698,.4522;1.1887,-1.2781,-1.2795;.8156,-.2359,.8686;-2.2574,2.6116,-1.5133;3.0838,-.4179,-.0169;2.5538,-1.0578,-1.1498;2.1873,-.0158,.9821;4.5423,-.1751,.116;5.0271,1.0014,.7109;5.4757,-1.1158,-.3496;6.3962,1.2274,.8382;6.8448,-.8881,-.2245;7.3123,.2843,.3708;-3.1759,-2.1698,.3038;-1.825,-.3986,1.2756;-3.5525,.374,2.4078;-5.1456,-.2691,2.804;-3.7755,-1.3734,2.6232;-5.3265,.6723,-.8754;-4.4184,1.5537,.3658;-6.0469,.9816,.7056;-5.9735,-1.8165,-.4515;-6.5931,-1.3469,1.1375;-5.3806,-2.631,1.0061;-3.4749,-.4024,-1.8624;-1.4563,2.0491,1.4919;.7835,-1.7575,-2.1627;.1646,.0773,1.6732;-2.466,3.2072,-2.3883;3.2121,-1.3656,-1.9537;2.5601,.4618,1.8807;4.3288,1.7534,1.0603;5.129,-2.0408,-.7961;6.7474,2.1459,1.2956;7.5467,-1.6317,-.5856;8.3774,.4609,.4689; 0.5712386 0.0908005 0.0865480 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= 688 RedAO= T EigKep= 1.07D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.17D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03354067857 -1091.03354067856 0.000000000015 -1091.03354068 2 1.086274638269e+03 -6.797970600653e+03 2.490847250355e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5919 270.01 0.7364 0.000 90 91 0.69921 -1090.86479070 2 Singlet-A 4.6968 263.98 0.0069 0.000 88 91 0.23686 89 91 0.14142 90 92 0.63534 3 Singlet-A 4.8587 255.18 0.0055 0.000 88 91 0.17757 89 91 -0.32181 90 94 0.58268 4 Singlet-A 4.9521 250.37 0.0035 0.000 90 93 0.68696 5 Singlet-A 5.4661 226.83 0.0424 0.000 87 94 -0.20217 88 91 0.10011 89 91 0.53276 90 92 -0.15063 90 94 0.29052 90 95 0.18027 6 Singlet-A 5.5841 222.03 0.0098 0.000 88 91 -0.30864 89 91 -0.11675 90 92 0.13849 90 95 0.54576 90 96 0.21410 7 Singlet-A 5.6499 219.44 0.0964 0.000 87 92 -0.21295 88 91 0.49604 90 92 -0.16576 90 94 -0.21695 90 95 0.31167 8 Singlet-A 5.6986 217.57 0.0070 0.000 87 91 0.52320 90 96 -0.13515 90 97 0.42234 9 Singlet-A 5.8110 213.36 0.0208 0.000 88 92 -0.11473 89 92 0.65817 89 94 0.12621 90 97 0.15391 10 Singlet-A 5.8993 210.17 0.0128 0.000 87 91 -0.32981 88 92 -0.30415 89 92 -0.11819 89 94 -0.30424 90 96 -0.24381 90 97 0.33335 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2.09616 2.09846 2.11097 2.12291 2.12731 2.14548 2.15515 2.17106 2.19956 2.21094 2.21486 2.23127 2.23904 2.26278 2.26608 2.27551 2.28210 2.29812 2.31026 2.33159 2.33919 2.34774 2.35208 2.35829 2.39831 2.39938 2.40494 2.42177 2.42447 2.42806 2.44043 2.44430 2.44780 2.45315 2.45985 2.46765 2.47922 2.49464 2.50843 2.53519 2.54149 2.54806 2.55113 2.56242 2.57337 2.58071 2.60034 2.60466 2.61590 2.61678 2.63414 2.63788 2.64505 2.66228 2.66588 2.67178 2.67575 2.68147 2.69321 2.70437 2.70544 2.71004 2.72635 2.73242 2.74509 2.74643 2.75925 2.76209 2.76459 2.76863 2.77334 2.79127 2.80157 2.80479 2.81080 2.81374 2.82152 2.82320 2.83720 2.83923 2.84576 2.85502 2.85967 2.86544 2.87363 2.87904 2.88378 2.89964 2.91733 2.92312 2.93059 2.93598 2.94243 2.95150 2.96105 2.98090 2.98623 3.00634 3.01326 3.03536 3.04168 3.05153 3.06401 3.08571 3.09037 3.09620 3.11756 3.12869 3.14111 3.15840 3.17793 3.19101 3.20346 3.21666 3.23020 3.23613 3.25454 3.27901 3.28284 3.29460 3.31549 3.33513 3.36451 3.38057 3.40596 3.44033 3.46884 3.49988 3.52563 3.53050 3.55680 3.57876 3.59122 3.63538 3.64307 3.65235 3.68795 3.71020 3.72982 3.79059 3.80284 3.80509 3.80873 3.83547 3.83928 3.84097 3.86632 3.88090 3.94065 3.95219 3.98543 3.99102 4.02799 4.03340 4.04299 4.05972 4.14784 4.15299 4.16947 4.17555 4.20396 4.21167 4.24958 4.29906 4.30356 4.34763 4.48460 4.50929 4.68559 4.81111 4.83076 4.86655 5.07004 5.12312 5.17579 5.41659 5.43725 5.45240 5.68087 5.83279 23.58251 23.73209 23.78436 23.81939 23.82257 23.93537 23.94595 23.95737 23.96487 23.96573 23.97652 23.99000 23.99943 24.02247 24.04138 24.07572 24.09794 24.10977 24.18187 24.19555 35.50918 35.53385 35.69932 49.96515 50.00706 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.320051 0.037836 0.373085 -0.377178 -0.201059 0.641221 -0.424032 -0.683938 -0.619839 -0.689805 -0.610664 -0.395833 -0.111687 -0.278080 0.305330 -0.072126 1.030293 -0.577334 -0.187365 1.200241 -0.564586 -0.534740 -0.411517 -0.300204 -0.276480 0.198589 0.243583 0.150195 0.164227 0.162664 0.169242 0.153189 0.163135 0.158579 0.156069 0.151738 0.290755 0.213263 0.163336 0.173236 0.187066 0.165717 0.165140 0.165343 0.161521 0.163891 0.164028 0.164006 -0.00000 0.5503 0.4343 5.1997 5.2468 -140.0815 -161.4424 -144.8104 -3.7555 -13.0850 0.1254 8.6966 -12.6643 3.9677 -3.7555 -13.0850 0.1254 63.5801 -46.5942 -7.2441 30.3742 16.0590 36.1306 -24.4109 19.4516 -4.5314 56.0490 -13513.3306 -1954.7190 -1012.8111 -88.9333 -137.5366 86.3900 -34.8127 1.1364 -6.8426 -2702.6738 -2684.5263 -405.4762 77.9165 5.9064 -53.1634 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS12 PAULAPLA 2021-07-03T00:00:00.000 0 Electronic spectrum bitertanol_RR CONF60 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0335407 RMSD=4.399e-09 PG=C01[X(C20H23N3O2)] 0 -3.6525549022 -1.2489555075 -1.5120727952 0 -1.0636796776 -1.1924438292 -0.522670205 0 -2.0569765327 0.9205042434 -0.1951436319 0 -2.3903340319 1.3230396108 -1.4562181261 0 -1.9487726985 3.1072455953 -0.142137752 0 -4.6371733116 -0.7036350674 0.7067056959 0 -3.400298573 -1.1987635686 -0.104963037 0 -2.0677929967 -0.4862443731 0.1923753623 0 -4.2911475817 -0.6297668712 2.204291986 0 -5.1667797734 0.6606001499 0.2300397627 0 -5.7447916818 -1.7566487576 0.5056750256 0 0.2717597571 -0.8938492395 -0.2953197353 0 -1.8005594934 1.9980601644 0.5677004834 0 1.1476869785 -1.2458897981 -1.3226602471 0 0.7633444037 -0.3163097909 0.8745904943 0 -2.3127985794 2.6377811325 -1.3693602517 0 3.035253207 -0.4443428794 -0.0110775105 0 2.5114897293 -1.0274232315 -1.1770017433 0 2.1338223447 -0.0972093622 1.0040754566 0 4.4923311321 -0.2031993337 0.1392381814 0 4.9704826641 0.943088518 0.795198157 0 5.4308969953 -1.1153968244 -0.3705208549 0 6.3383169495 1.1674696822 0.9387710593 0 6.7986985425 -0.8892338044 -0.2291627376 0 7.2596213426 0.252858393 0.4269075379 0 -3.2186464288 -2.2336723803 0.197620593 0 -1.8779387765 -0.5095429017 1.263466833 0 -3.6121375643 0.1977073485 2.4276363725 0 -5.2040867989 -0.470797102 2.7848095823 0 -3.8290663778 -1.5591993425 2.5525537115 0 -5.3763785667 0.6569252346 -0.8423078499 0 -4.4759206289 1.4771168541 0.4455081625 0 -6.1032240271 0.8822940047 0.7499421959 0 -6.0150357931 -1.8526658746 -0.5485275489 0 -6.64176072 -1.4672865121 1.0602200393 0 -5.4238426522 -2.7385129318 0.8676507548 0 -3.5173347644 -0.3589635546 -1.8764585733 0 -1.519534427 1.925326146 1.6059624895 0 0.7473432855 -1.6809890157 -2.2306654311 0 0.1084868263 -0.0470867414 1.6918371065 0 -2.5208384775 3.276557187 -2.2134628686 0 3.173639636 -1.2912193421 -1.9933335497 0 2.5017716643 0.3352145599 1.9271973293 0 4.2681707381 1.6736450558 1.1801514136 0 5.0893723685 -2.0176566547 -0.8650374868 0 6.6843546795 2.0626202514 1.4437187798 0 7.5047083857 -1.6107798206 -0.6253132059 0 8.3237314454 0.428266611 0.5376782149 Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6526,-1.249,-1.5121;-1.0637,-1.1924,-.5227;-2.057,.9205,-.1951;-2.3903,1.323,-1.4562;-1.9488,3.1072,-.1421;-4.6372,-.7036,.7067;-3.4003,-1.1988,-.105;-2.0678,-.4862,.1924;-4.2911,-.6298,2.2043;-5.1668,.6606,.23;-5.7448,-1.7566,.5057;.2718,-.8938,-.2953;-1.8006,1.9981,.5677;1.1477,-1.2459,-1.3227;.7633,-.3163,.8746;-2.3128,2.6378,-1.3694;3.0353,-.4443,-.0111;2.5115,-1.0274,-1.177;2.1338,-.0972,1.0041;4.4923,-.2032,.1392;4.9705,.9431,.7952;5.4309,-1.1154,-.3705;6.3383,1.1675,.9388;6.7987,-.8892,-.2292;7.2596,.2529,.4269;-3.2186,-2.2337,.1976;-1.8779,-.5095,1.2635;-3.6121,.1977,2.4276;-5.2041,-.4708,2.7848;-3.8291,-1.5592,2.5526;-5.3764,.6569,-.8423;-4.4759,1.4771,.4455;-6.1032,.8823,.7499;-6.015,-1.8527,-.5485;-6.6418,-1.4673,1.0602;-5.4238,-2.7385,.8677;-3.5173,-.359,-1.8765;-1.5195,1.9253,1.606;.7473,-1.681,-2.2307;.1085,-.0471,1.6918;-2.5208,3.2766,-2.2135;3.1736,-1.2912,-1.9933;2.5018,.3352,1.9272;4.2682,1.6736,1.1802;5.0894,-2.0177,-.865;6.6844,2.0626,1.4437;7.5047,-1.6108,-.6253;8.3237,.4283,.5377; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF60/op #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 bitertanol_RR CONF60 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1332 A 1182 A 1182 1703 1332 90 90 2129.8591966188 48 48 48 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 -0.0538988598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.772073 0.000000 2.997787 2.357639 0.000000 2.865568 2.993189 1.365090 0.000000 4.874021 4.406305 2.190058 2.259463 0.000000 2.487936 3.810532 3.179399 3.719400 4.740342 0.000000 1.430423 2.373670 2.510765 3.034042 4.544230 1.560070 0.000000 2.449151 1.420652 1.459188 2.468887 3.610988 2.629355 1.540021 0.000000 3.821330 4.262567 3.626590 4.563538 4.995770 1.538816 2.539691 3.001952 0.000000 2.995703 4.564622 3.149477 3.315259 4.059576 1.539101 2.586487 3.304601 2.515840 0.000000 2.950680 4.825830 4.610670 4.958416 6.203780 1.541450 2.486114 3.902871 2.503646 2.500633 0.000000 4.123934 1.387172 2.953799 3.653632 4.578536 5.013767 3.689610 2.424355 5.209407 5.680671 6.130653 0.000000 4.277669 3.451263 1.344919 2.213534 1.325190 3.919803 3.637489 2.526668 3.973278 3.637891 5.445976 3.660936 0.000000 4.803978 2.352229 4.029197 4.374338 5.470967 6.154427 4.708416 3.634791 6.511522 6.776287 7.149122 1.395210 4.773765 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11.027304 11.045042 12.393956 12.410211 13.038896 2.359384 4.206948 3.786452 2.977638 2.602497 3.802001 4.341462 3.685873 1.771947 1.770995 0.000000 0.971158 2.923672 2.568366 2.067817 4.181251 2.836472 1.963965 2.529317 4.162289 2.863130 3.548190 4.140452 3.804838 4.780770 5.088645 3.269332 6.813468 6.105965 6.348352 8.260874 8.993116 9.105542 10.362885 10.460177 11.037328 2.811681 3.545338 4.340980 4.958332 4.599336 2.357444 3.111528 3.889155 3.198915 4.428826 4.102093 0.000000 4.934368 3.802548 2.131313 3.240060 2.153377 4.176095 4.027962 2.848594 3.816849 4.098182 5.711425 3.843353 1.078079 5.074201 3.281977 3.160602 5.382958 5.719508 4.218997 6.544038 6.613808 7.839705 7.922457 8.971200 9.014483 4.708256 2.484823 2.835278 4.550496 4.286244 4.741109 3.207455 4.778169 6.254965 6.168051 6.126999 4.619139 0.000000 4.479077 2.536874 4.333050 4.412366 5.878621 6.210989 4.685519 3.901735 6.794138 6.820188 7.045644 2.142739 5.278074 1.083540 3.391935 5.362657 3.419122 2.156286 3.859304 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9.672951 12.170097 12.901837 13.298484 7.275880 10.051618 6.405557 7.026475 10.723214 4.659817 5.057361 5.813108 3.411779 3.868126 2.147328 3.394923 1.084442 2.154155 10.772908 9.634017 11.669421 13.207648 11.770979 13.080978 12.418423 13.902610 13.522126 14.247252 13.063237 11.163236 9.945833 6.945795 7.906859 11.265872 4.553214 5.944037 4.952002 2.461070 4.295083 0.000000 12.265643 9.585120 10.418178 10.934690 10.637830 13.011334 11.853822 10.437401 12.768407 13.496018 14.237213 8.202202 10.245312 7.599952 7.604430 11.029711 5.388004 6.232280 6.229657 3.903477 3.402299 3.402384 2.156193 2.156288 1.084144 11.850234 10.270362 12.086772 13.742626 12.477990 13.771335 12.842884 14.435659 14.559627 15.094109 14.111455 12.110270 10.013606 8.337526 8.309530 11.544966 5.990501 5.986204 4.290840 4.290831 2.485876 2.486173 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6122,-1.2721,-1.4526;-1.0196,-1.1752,-.476;-2.0039,.9556,-.2536;-2.3402,1.2945,-1.5325;-1.8873,3.1418,-.3129;-4.5869,-.6102,.7387;-3.3548,-1.151,-.0507;-2.0186,-.4294,.2054;-4.2354,-.4612,2.2294;-5.1131,.73,.1946;-5.6992,-1.6677,.5955;.3177,-.8706,-.2686;-1.7407,2.0698,.4522;1.1887,-1.2781,-1.2795;.8156,-.2359,.8686;-2.2574,2.6116,-1.5133;3.0838,-.4179,-.0169;2.5538,-1.0578,-1.1498;2.1873,-.0158,.9821;4.5423,-.1751,.116;5.0271,1.0014,.7109;5.4757,-1.1158,-.3496;6.3962,1.2274,.8382;6.8448,-.8881,-.2245;7.3123,.2843,.3708;-3.1759,-2.1698,.3038;-1.825,-.3986,1.2756;-3.5525,.374,2.4078;-5.1456,-.2691,2.804;-3.7755,-1.3734,2.6232;-5.3265,.6723,-.8754;-4.4184,1.5537,.3658;-6.0469,.9816,.7056;-5.9735,-1.8165,-.4515;-6.5931,-1.3469,1.1375;-5.3806,-2.631,1.0061;-3.4749,-.4024,-1.8624;-1.4563,2.0491,1.4919;.7835,-1.7575,-2.1627;.1646,.0773,1.6732;-2.466,3.2072,-2.3883;3.2121,-1.3656,-1.9537;2.5601,.4618,1.8807;4.3288,1.7534,1.0603;5.129,-2.0408,-.7961;6.7474,2.1459,1.2956;7.5467,-1.6317,-.5856;8.3774,.4609,.4689; 0.5712386 0.0908005 0.0865480 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= 1182 RedAO= T EigKep= 1.31D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 9.12D-07 NBFU= 1177 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= 1291 1291 1291 1291 1291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04012689303 -1091.10619470296 -0.066067809928 -1091.10623203769 -0.000037334733 -1091.10646950375 -0.000237466062 -1091.10649728771 -0.000027783951 -1091.10650215950 -0.000004871798 -1091.10650239116 -0.000000231659 -1091.10650242677 -0.000000035602 -1091.10650242824 -0.000000001477 -1091.10650242843 -0.000000000186 -1091.10650242848 -0.000000000050 -1091.10650243 11 1.085938389969e+03 -6.798050654323e+03 2.491190590574e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827573168 LenY= 2825797612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.821631 -0.693883 0.199382 -0.870943 -0.947701 -0.652708 0.799950 0.414519 -0.417736 -0.566966 -0.293522 0.588007 0.299586 -0.301474 -0.257892 0.471687 0.485037 -0.372947 -0.306404 0.961407 -0.297818 -0.358642 -0.395804 -0.367630 -0.292954 0.144530 0.242662 0.177544 0.152271 0.152633 0.160696 0.150285 0.155036 0.155391 0.158147 0.153947 0.307769 0.248410 0.156300 0.179120 0.205252 0.159435 0.158972 0.159221 0.156323 0.154020 0.153654 0.155462 -0.00000 0.4757 0.3137 5.0453 5.0773 -140.6085 -160.8094 -144.5483 -3.4362 -12.6636 0.1401 8.0469 -12.1540 4.1071 -3.4362 -12.6636 0.1401 58.8403 -46.4169 -7.7299 28.8907 14.9699 34.5010 -24.5411 19.0382 -4.8313 54.2163 -13562.0241 -1947.8730 -1013.0108 -85.6034 -131.5184 85.9883 -34.0505 3.3620 -6.9041 -2701.6840 -2679.5961 -405.4294 75.4340 7.4570 -51.7409 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS12 PAULAPLA 2021-07-03T00:00:00.000 0 Single Point bitertanol_RR CONF60water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1065024 RMSD=5.818e-09 Dipole=0.1800732,0.0224191,1.9893205 Quadrupole=6.0650297,-9.030463,2.9654333,-2.0118147,-9.5207273,-0.5566293 PG=C01 [X(C20H23N3O2)] 0 -3.6525549022 -1.2489555075 -1.5120727952 0 -1.0636796776 -1.1924438292 -0.522670205 0 -2.0569765327 0.9205042434 -0.1951436319 0 -2.3903340319 1.3230396108 -1.4562181261 0 -1.9487726985 3.1072455953 -0.142137752 0 -4.6371733116 -0.7036350674 0.7067056959 0 -3.400298573 -1.1987635686 -0.104963037 0 -2.0677929967 -0.4862443731 0.1923753623 0 -4.2911475817 -0.6297668712 2.204291986 0 -5.1667797734 0.6606001499 0.2300397627 0 -5.7447916818 -1.7566487576 0.5056750256 0 0.2717597571 -0.8938492395 -0.2953197353 0 -1.8005594934 1.9980601644 0.5677004834 0 1.1476869785 -1.2458897981 -1.3226602471 0 0.7633444037 -0.3163097909 0.8745904943 0 -2.3127985794 2.6377811325 -1.3693602517 0 3.035253207 -0.4443428794 -0.0110775105 0 2.5114897293 -1.0274232315 -1.1770017433 0 2.1338223447 -0.0972093622 1.0040754566 0 4.4923311321 -0.2031993337 0.1392381814 0 4.9704826641 0.943088518 0.795198157 0 5.4308969953 -1.1153968244 -0.3705208549 0 6.3383169495 1.1674696822 0.9387710593 0 6.7986985425 -0.8892338044 -0.2291627376 0 7.2596213426 0.252858393 0.4269075379 0 -3.2186464288 -2.2336723803 0.197620593 0 -1.8779387765 -0.5095429017 1.263466833 0 -3.6121375643 0.1977073485 2.4276363725 0 -5.2040867989 -0.470797102 2.7848095823 0 -3.8290663778 -1.5591993425 2.5525537115 0 -5.3763785667 0.6569252346 -0.8423078499 0 -4.4759206289 1.4771168541 0.4455081625 0 -6.1032240271 0.8822940047 0.7499421959 0 -6.0150357931 -1.8526658746 -0.5485275489 0 -6.64176072 -1.4672865121 1.0602200393 0 -5.4238426522 -2.7385129318 0.8676507548 0 -3.5173347644 -0.3589635546 -1.8764585733 0 -1.519534427 1.925326146 1.6059624895 0 0.7473432855 -1.6809890157 -2.2306654311 0 0.1084868263 -0.0470867414 1.6918371065 0 -2.5208384775 3.276557187 -2.2134628686 0 3.173639636 -1.2912193421 -1.9933335497 0 2.5017716643 0.3352145599 1.9271973293 0 4.2681707381 1.6736450558 1.1801514136 0 5.0893723685 -2.0176566547 -0.8650374868 0 6.6843546795 2.0626202514 1.4437187798 0 7.5047083857 -1.6107798206 -0.6253132059 0 8.3237314454 0.428266611 0.5376782149