Gaussian 16 GINC-CADMIO PAULAPLA Optimization bitertanol_RS CONF3 water EM64L-G16RevC.01 4-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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2500218/Gau-18048.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2500218/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF3/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bitertanol_RS CONF3 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 1.4073 0.9639 1.3933 1.3615 1.3361 1.4546 1.3345 1.3074 1.3117 1.3463 1.5478 1.5307 1.5322 1.53 1.5337 1.0954 1.0927 1.0916 1.0891 1.0925 1.0913 1.0925 1.0901 1.091 1.0915 1.0926 1.3915 1.3889 1.0772 1.3815 1.0825 1.3884 1.0813 1.0784 1.3973 1.3921 1.476 1.0825 1.0824 1.3964 1.3964 1.387 1.0829 1.387 1.0829 1.3884 1.0821 1.3885 1.0821 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 109.235 120.3602 121.0104 109.9942 128.9539 102.2535 102.294 113.9136 107.2053 109.4004 108.5676 109.1911 108.4152 113.6461 109.9258 105.7681 115.3516 106.1129 105.1299 109.1837 108.3858 112.6396 110.6035 105.8474 110.1752 109.2907 113.0298 112.802 107.0013 106.3999 107.9517 110.1594 111.5934 112.1636 107.4836 107.3797 107.8511 110.0415 112.767 111.8466 106.6767 107.3119 107.9175 115.4682 124.7189 119.8126 110.111 124.0088 125.8719 120.038 119.7568 120.2048 119.3459 122.43 118.2232 115.3459 121.4796 123.1735 117.6203 121.1712 121.2083 121.3131 118.5583 120.1215 121.8685 118.0683 120.0536 120.7575 120.9244 118.3176 120.8482 119.9422 119.1975 120.8355 119.9351 119.2196 120.2786 119.5889 120.1307 120.2892 119.5914 120.1179 119.4307 120.2833 120.286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 60.3156 -70.6724 176.3206 -76.9721 162.4791 40.3104 -173.3582 6.4143 177.9854 0.1281 140.8316 -99.9869 19.3362 -41.758 77.4235 -163.2534 -0.3308 -179.3414 -177.9691 3.0203 0.1139 179.7618 0.3668 179.3546 -0.3047 -179.9459 -61.4602 66.793 -177.2623 58.6688 -173.0781 -57.1334 176.0336 -55.7132 60.2314 172.3871 -68.5742 54.2462 53.0276 172.0663 -65.1133 -64.9919 54.0468 176.8672 176.8448 57.5371 -63.6085 -59.674 -178.9818 59.8726 58.8368 -60.4709 178.3835 -170.1618 70.8666 -50.9846 64.5547 -54.4169 -176.2681 -53.5604 -172.5319 65.6169 56.247 -63.4157 179.9085 -73.832 166.5053 49.8294 169.6653 50.0026 -66.6732 179.4052 -0.8341 -0.3793 179.3814 -179.3281 0.3174 0.4352 -179.9193 0.0297 179.0653 -179.7299 -0.6943 -0.1476 178.7237 -179.808 -0.9367 0.2527 -178.768 -179.5442 1.4351 -0.1936 -179.0429 179.6032 0.7539 36.6567 -143.5836 -143.1328 36.6269 179.7207 0.9965 -0.0451 -178.7693 -179.6189 1.5278 0.1465 -178.7068 -0.0806 -179.5835 178.653 -0.8499 -0.123 -179.6834 178.7384 -0.8221 0.1058 -179.9316 179.606 -0.4314 -0.0049 -179.9676 179.5532 -0.4095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2138.9705703774 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= 1.10D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 5.85D-07 NBFU= 685 Berny optimization. local minimum Step number 19 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00264 0.00305 0.00352 0.00377 0.00403 0.00459 0.00792 0.01077 0.01475 0.01818 0.01837 0.02126 0.02152 0.02173 0.02196 0.02206 0.02218 0.02221 0.02231 0.02232 0.02237 0.02242 0.02247 0.02252 0.02253 0.02261 0.02279 0.02591 0.02621 0.02669 0.04257 0.04566 0.05137 0.05276 0.05330 0.05380 0.05461 0.05622 0.05659 0.05672 0.05697 0.05839 0.05968 0.06371 0.07244 0.07916 0.08513 0.15034 0.15069 0.15553 0.15733 0.15989 0.15994 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16016 0.16022 0.16065 0.16107 0.16116 0.16161 0.16631 0.19104 0.20006 0.20156 0.21983 0.21999 0.22008 0.22278 0.23149 0.23591 0.23967 0.24526 0.24771 0.25003 0.25056 0.25650 0.26450 0.28926 0.29201 0.29864 0.30068 0.33227 0.34094 0.34249 0.34523 0.34530 0.34565 0.34612 0.34654 0.34681 0.34742 0.34901 0.34926 0.35151 0.35633 0.35653 0.35688 0.35702 0.35715 0.35737 0.35752 0.35836 0.35989 0.36221 0.36359 0.36665 0.37086 0.41220 0.42849 0.42984 0.43057 0.43930 0.46596 0.46606 0.46977 0.47078 0.47503 0.47647 0.48072 0.48501 0.49029 0.49865 0.51048 0.54377 0.54784 0.58240 0.60480 0.61963 -4.49582199e-10 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 2.70057 1.82574 2.65997 2.61085 2.56924 2.78025 2.53795 2.49781 2.51035 2.57389 2.94283 2.90758 2.91181 2.90926 2.90905 2.06543 2.05803 2.06734 2.06159 2.06771 2.06652 2.06866 2.06393 2.06642 2.06560 2.06867 2.63755 2.63397 2.03545 2.62313 2.04749 2.63546 2.04307 2.03862 2.65589 2.64673 2.80540 2.04793 2.04785 2.65415 2.65426 2.63353 2.04864 2.63335 2.04848 2.63700 2.04933 2.63710 2.04933 2.04870 1.89756 2.09884 2.11660 1.91909 2.24643 1.78760 1.79386 1.97379 1.86927 1.90956 1.90279 1.90995 1.89678 1.97912 1.91487 1.83563 2.01359 1.86510 1.84043 1.89703 1.89080 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0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.70057 1.82574 2.65997 2.61085 2.56923 2.78026 2.53795 2.49781 2.51036 2.57389 2.94283 2.90758 2.91181 2.90926 2.90905 2.06543 2.05803 2.06734 2.06159 2.06771 2.06652 2.06866 2.06393 2.06642 2.06560 2.06867 2.63754 2.63397 2.03545 2.62313 2.04749 2.63545 2.04307 2.03862 2.65589 2.64673 2.80540 2.04793 2.04785 2.65415 2.65426 2.63353 2.04864 2.63334 2.04848 2.63700 2.04933 2.63710 2.04933 2.04870 1.89755 2.09884 2.11661 1.91909 2.24642 1.78760 1.79386 1.97379 1.86928 1.90956 1.90279 1.90995 1.89678 1.97913 1.91487 1.83563 2.01358 1.86510 1.84043 1.89703 1.89080 1.96221 1.93213 1.85531 1.92645 1.90645 1.95262 1.95225 1.88675 1.87349 1.88952 1.91815 1.93858 1.94456 1.88603 1.88602 1.88867 1.91262 1.95648 1.94306 1.87464 1.88360 1.89076 2.00887 2.17610 2.09820 1.91986 2.14884 2.21436 2.09244 2.07884 2.11189 2.07997 2.12475 2.07845 2.00433 2.12420 2.15464 2.05361 2.11501 2.11456 2.11607 2.07436 2.09260 2.12606 2.06613 2.09089 2.11078 2.11002 2.06239 2.11018 2.08930 2.08353 2.11035 2.08854 2.08414 2.09990 2.08740 2.09585 2.09977 2.08763 2.09575 2.08378 2.09976 2.09965 1.15789 -1.12172 -3.09354 -1.33393 2.84874 0.71508 -3.06146 0.08527 3.09880 0.00260 2.62516 -1.58330 0.50921 -0.57112 1.50361 -2.68707 -0.00662 -3.13253 -3.09849 0.05879 0.00223 3.13748 0.00737 3.13254 -0.00607 -3.14119 -1.07424 1.15505 -3.08857 1.02232 -3.03158 -0.99202 3.07522 -0.97867 1.06089 3.04584 -1.14906 0.97430 0.96855 3.05683 -1.10299 -1.10384 0.98445 3.10781 3.09831 1.01213 -1.09490 -1.04354 -3.12972 1.04643 1.03706 -1.04912 3.12704 -2.97165 1.23186 -0.88927 1.14003 -0.93964 -3.06076 -0.93608 -3.01575 1.14631 0.96887 -1.10963 3.12422 -1.29218 2.91251 0.86317 2.93758 0.85908 -1.19026 3.14135 -0.00737 -0.00514 3.12934 -3.14039 -0.00417 0.00659 -3.14038 0.00161 3.12416 -3.13272 -0.01018 -0.00464 3.12210 -3.14100 -0.01426 0.00037 -3.12198 3.13999 0.01764 0.00117 -3.12537 -3.13845 0.01819 0.64385 -2.49825 -2.49978 0.64130 3.14138 0.01961 0.00029 -3.12148 -3.13935 0.02154 0.00174 -3.12056 -0.00174 -3.13464 3.12009 -0.01281 -0.00232 -3.13474 3.12002 -0.01240 0.00117 -3.14043 3.13403 -0.00757 0.00085 -3.14074 3.13322 -0.00837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000418 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.555779e-10 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 1.4291 0.9661 1.4076 1.3816 1.3596 1.4712 1.343 1.3218 1.3284 1.362 1.5573 1.5386 1.5409 1.5395 1.5394 1.093 1.0891 1.094 1.0909 1.0942 1.0936 1.0947 1.0922 1.0935 1.0931 1.0947 1.3957 1.3938 1.0771 1.3881 1.0835 1.3946 1.0811 1.0788 1.4054 1.4006 1.4846 1.0837 1.0837 1.4045 1.4046 1.3936 1.0841 1.3935 1.084 1.3954 1.0845 1.3955 1.0845 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 48 108.722 120.2546 121.2725 109.9558 128.7109 102.4221 102.7806 113.0898 107.1014 109.4097 109.0217 109.4321 108.6774 113.395 109.714 105.1737 115.3701 106.8624 105.4487 108.692 108.3351 112.4265 110.7035 106.3014 110.3769 109.2315 111.8768 111.8556 108.1028 107.3431 108.2612 109.9023 111.0725 111.4152 108.0617 108.061 108.2125 109.585 112.0982 111.3289 107.409 107.9223 108.3327 115.0999 124.6813 120.2181 110.0001 123.1196 126.8734 119.8878 119.1088 121.0021 119.1736 121.7395 119.0862 114.8397 121.7077 123.4515 117.6632 121.1811 121.1556 121.2418 118.8523 119.8969 121.8145 118.3807 119.7994 120.9386 120.8952 118.1662 120.9043 119.7082 119.3779 120.9138 119.6647 119.4124 120.3156 119.5994 120.0831 120.3079 119.6124 120.0776 119.392 120.3072 120.3009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 66.3506 -64.2615 -177.2384 -76.4239 163.2248 40.9757 -175.4174 4.8754 177.5475 0.1487 150.4061 -90.7201 29.1709 -32.7278 86.1461 -153.9629 -0.3789 -179.4803 -177.5295 3.369 0.1282 179.7648 0.4219 179.4812 -0.3474 -179.9769 -61.5479 66.1809 -176.9609 58.5756 -173.6956 -56.8374 176.1985 -56.0727 60.7855 174.5102 -65.8399 55.8193 55.4904 175.1403 -63.2005 -63.2486 56.4013 178.0605 177.5195 57.9903 -62.7337 -59.7913 -179.3204 59.9556 59.4185 -60.1107 179.1653 -170.2633 70.5801 -50.9515 65.3189 -53.8377 -175.3693 -53.6335 -172.7901 65.6783 55.5148 -63.5749 179.007 -74.0334 166.877 49.4589 168.3134 49.2237 -68.1943 179.9842 -0.4236 -0.2945 179.2978 -179.9295 -0.2377 0.3773 -179.9309 0.0927 179.001 -179.4917 -0.5834 -0.2657 178.8833 -179.9657 -0.8167 0.021 -178.876 179.9084 1.0113 0.0668 -179.0705 -179.8206 1.0422 36.892 -143.1381 -143.2247 36.7453 179.9874 1.1234 0.0166 -178.8474 -179.8714 1.2344 0.0994 -178.7948 -0.0998 -179.6017 178.7679 -0.734 -0.133 -179.6072 178.7639 -0.7103 0.0668 -179.9336 179.5663 -0.434 0.0484 -179.9512 179.5201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0526553303 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.751537 0.000000 2.892825 2.321421 0.000000 3.983513 3.484762 1.336095 0.000000 4.198814 4.113208 2.169102 2.242457 0.000000 2.474549 3.102095 3.853448 4.619934 5.826131 0.000000 1.407251 2.375240 2.457272 3.337522 4.304859 1.547826 0.000000 2.409117 1.393322 1.454556 2.429683 3.587612 2.604042 1.533736 0.000000 3.060067 3.019213 4.592194 5.569567 6.555989 1.530695 2.580616 3.214231 0.000000 2.902335 4.463855 4.908241 5.596094 6.636416 1.532226 2.479216 3.892922 2.486841 0.000000 3.784565 3.732343 4.245925 4.649952 6.337521 1.529988 2.511947 3.018123 2.494710 2.483888 0.000000 4.103034 1.361543 3.015074 3.932572 4.571536 4.223097 3.652426 2.390154 3.945914 5.678297 4.537215 0.000000 3.083226 2.888126 1.334466 2.187518 1.311676 4.738365 3.242910 2.517378 5.324939 5.636003 5.399191 3.527570 0.000000 4.862657 2.327968 4.275242 5.274725 5.611370 5.018006 4.651722 3.622385 4.329198 6.412146 5.468044 1.391496 4.540491 0.000000 5.023678 2.436561 3.144398 3.606692 4.551302 4.969611 4.341364 2.860460 4.949808 6.460704 4.911968 1.388876 3.816615 2.405596 0.000000 4.566181 4.306319 2.058134 1.307398 1.346253 5.687950 4.264818 3.457388 6.602407 6.543073 5.882501 4.696315 2.069998 5.927615 4.374723 0.000000 6.894435 4.162512 5.413676 5.960394 6.483067 6.814756 6.417552 5.066951 6.318331 8.319322 6.815270 2.804211 5.772539 2.422230 2.430334 6.533572 0.000000 6.223461 3.605838 5.308349 6.134531 6.467973 6.263357 5.942087 4.785736 5.541532 7.699772 6.525658 2.401913 5.554161 1.381458 2.773543 6.725019 1.397276 0.000000 6.352322 3.676775 4.457978 4.791135 5.583340 6.227407 5.707190 4.244722 6.036557 7.743169 6.072899 2.397250 4.987026 2.761137 1.388428 5.420200 1.392075 2.386168 0.000000 8.367623 5.638066 6.803089 7.239722 7.715377 8.232371 7.883122 6.518438 7.681908 9.743647 8.143107 4.280160 7.118431 3.776043 3.783186 7.739570 1.475974 2.503159 2.499124 0.000000 9.149581 6.443738 7.898727 8.432024 8.936466 8.848213 8.689646 7.438222 8.094996 10.331631 8.768480 5.134404 8.234041 4.358977 4.867108 9.002967 2.497314 3.009155 3.690528 1.396418 0.000000 9.173190 6.488070 7.256711 7.491753 7.887162 9.161668 8.666798 7.209288 8.775216 10.680845 8.998874 5.141348 7.510603 4.865452 4.370397 7.840660 2.499382 3.698273 3.009987 1.396424 2.397911 0.000000 10.526362 7.814567 9.181713 9.639877 10.113804 10.211114 10.057428 8.779517 9.455177 11.698179 10.073089 6.491855 9.491199 5.731201 6.127014 10.158862 3.773669 4.366831 4.860114 2.420707 1.386950 2.770272 0.000000 10.546947 7.851126 8.635520 8.828910 9.200004 10.483520 10.037481 8.586187 10.043417 12.007372 10.273593 6.497287 8.871096 6.125433 5.740042 9.144602 3.774945 4.867626 4.365428 2.420567 2.770015 1.386958 2.397945 0.000000 11.167888 8.440676 9.514417 9.822395 10.237844 10.964449 10.673251 9.295419 10.354117 12.479184 10.767221 7.083114 9.780852 6.496086 6.500689 10.228293 4.278996 5.144162 5.139025 2.803034 2.406910 2.407099 1.388423 1.388485 0.000000 2.004516 3.274286 2.560674 3.048720 4.195299 2.129977 1.095413 2.104590 3.481337 2.625127 2.692926 4.461966 3.398321 5.588918 4.911775 3.944340 7.159497 6.828089 6.293699 8.605792 9.495180 9.278088 10.841113 10.651192 11.372229 0.000000 3.351044 2.075474 2.043992 2.470748 4.175898 2.789225 2.168525 1.092743 3.480835 4.158648 2.603974 2.617438 3.315015 3.925101 2.658543 3.709130 4.956829 4.906679 3.976294 6.339410 7.263748 6.983076 8.566090 8.328923 9.044433 2.477096 0.000000 4.001988 4.066457 5.620809 6.520890 7.614107 2.153769 3.506834 4.222277 1.091631 2.651762 2.761023 4.876703 6.399595 5.147617 5.821842 7.601536 7.039795 6.258578 6.821016 8.329459 8.611017 9.477304 9.934629 10.693850 10.905962 4.268909 4.339430 0.000000 3.552597 2.542713 4.443505 5.411614 6.460621 2.198557 2.940867 3.023704 1.089138 3.460437 2.728017 3.155316 5.225974 3.450545 4.134108 6.476020 5.314157 4.569779 5.101977 6.643619 7.028414 7.764626 8.382700 9.008590 9.288155 3.903210 3.151710 1.753041 0.000000 2.772093 3.126774 4.773816 5.904404 6.522591 2.198327 2.831118 3.550315 1.092464 2.802854 3.470608 4.137721 5.246189 4.324665 5.326705 6.785502 6.554481 5.604663 6.405454 7.927987 8.316475 9.046482 9.684990 10.318568 10.611142 3.806001 4.092097 1.748872 1.764413 0.000000 3.925938 5.206259 5.865262 6.517516 7.679155 2.165914 3.443716 4.736473 2.719074 1.091300 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5.199619 4.491132 7.603361 7.356004 6.683665 5.770046 3.144167 6.996134 5.327281 1.078792 7.427321 7.724271 6.266761 8.547415 9.868040 8.498006 10.963031 9.748241 10.916069 4.711870 4.629767 8.572264 7.456272 7.819021 8.342216 6.960936 7.606378 7.743304 6.553776 6.152185 6.109463 4.171634 7.528029 4.529511 0.000000 6.946514 4.477100 6.283529 7.314228 7.268121 7.077073 6.813826 5.758478 6.164407 8.453449 7.450241 3.384715 6.272304 2.133796 3.872416 7.793554 2.160566 1.083718 3.389751 2.734354 2.786906 4.001119 4.053216 4.967452 4.995567 7.755310 5.949399 6.786709 5.203249 6.123181 8.888389 9.196743 8.508269 8.026170 6.681816 8.201620 6.238348 5.748547 2.469225 4.953366 8.709268 0.000000 7.175615 4.584742 4.982451 5.222070 5.891963 6.977436 6.428618 4.927029 6.900403 8.494629 6.653360 3.378487 5.419657 3.859624 2.134497 5.735360 2.155129 3.389879 1.083678 2.727309 3.994786 2.778235 4.959725 4.044016 4.986668 6.890665 4.501539 7.631528 5.951889 7.366593 9.053501 8.807180 8.950221 7.424629 5.677209 6.919758 6.995595 5.669788 4.942929 2.435350 6.289564 4.296902 0.000000 8.858389 6.217343 7.921369 8.741231 9.026610 8.501018 8.455290 7.317056 7.583419 9.945377 8.514272 4.978539 8.127009 4.041686 4.965852 9.325247 2.725361 2.780938 3.989736 2.158032 1.084092 3.396488 2.144685 3.867699 3.396287 9.336757 7.196081 8.002860 6.524140 7.778754 10.227720 10.677610 10.179364 8.940528 7.582817 9.268160 8.222826 7.787128 4.562630 5.940976 10.135395 2.339639 4.476049 0.000000 8.865707 6.274521 6.683261 6.974639 7.023982 9.026263 8.363201 6.849600 8.791011 10.534010 8.875626 4.971629 6.724741 4.952823 4.038870 7.143256 2.723758 3.991858 2.775987 2.157549 3.396108 1.084009 3.867437 2.144900 3.396360 8.879564 6.632039 9.551992 7.811031 9.082221 11.133736 10.897561 10.859830 9.653632 7.920804 9.180454 8.569125 6.790272 5.942639 4.521590 7.605400 4.479938 2.331014 4.298869 0.000000 11.257355 8.576949 10.083843 10.776675 10.976094 10.911021 10.834865 9.614766 10.023881 12.373390 10.818390 7.274582 10.226530 6.405331 7.027893 11.256057 4.660210 5.059079 5.812526 3.411725 2.147359 3.868031 1.084461 3.394946 2.154159 11.669653 9.423748 10.403249 8.956681 10.237254 12.637254 13.079494 12.634054 11.219180 9.833985 11.522537 10.637009 9.924513 6.945790 7.910039 11.958125 4.554829 5.943269 2.461104 4.951889 0.000000 11.265150 8.619263 9.144635 9.400144 9.404679 11.321135 10.761858 9.262768 10.962740 12.847751 11.097517 7.270428 9.157173 7.018894 6.404519 9.529587 4.659801 5.816797 5.054296 3.411873 3.868211 2.147411 3.394898 1.084460 2.154150 11.305206 8.996041 11.632315 9.929627 11.258997 13.376078 13.255723 13.187078 11.786393 10.088443 11.444276 10.909890 9.170626 7.925269 6.904067 9.907287 5.950520 4.545925 4.952150 2.461747 4.295148 0.000000 12.305473 9.577896 10.607258 11.068118 11.152460 12.142112 11.832003 10.438035 11.498543 13.662813 11.948110 8.200551 10.672113 7.600316 7.604190 11.359197 5.388015 6.233468 6.228318 3.903462 3.402417 3.402263 2.156253 2.156237 1.084124 12.528326 10.184624 12.010863 10.420791 11.762574 14.048033 14.228166 13.974428 12.480056 10.917266 12.478415 11.803091 10.518570 8.339270 8.307991 11.879386 5.992460 5.983288 4.290850 4.290998 2.486129 2.485994 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4081097 0.1025760 0.0888668 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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.8489141385 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 -0.0525393372 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2122.9025198833 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 -0.0523034602 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.6970364580 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 -0.0527274056 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.0435568345 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 -0.0525692533 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.0484423030 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 -0.0525559386 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.6149736759 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 -0.0526192400 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.5111918480 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 -0.0526149377 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.6219271927 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 -0.0526240716 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.7029531503 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 -0.0526312760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.6660498323 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 -0.0526307279 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.6632325256 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 -0.0526326700 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.6445765256 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 -0.0526335453 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.6248443017 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 -0.0526350969 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.6156439610 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 -0.0526354280 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.6036804068 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 -0.0526350212 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.5928407169 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 -0.0526355270 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.6429947254 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 -0.0526335172 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.5940528729 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 -0.0526347353 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.28D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.04D-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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.39880079581 -1090.66860015466 -0.269799358854 -1090.99172048899 -0.323120334329 -1091.01910365312 -0.027383164129 -1091.02893601439 -0.009832361266 -1091.02939862638 -0.000462611994 -1091.02945066227 -0.000052035889 -1091.02945395918 -0.000003296905 -1091.02945415382 -0.000000194640 -1091.02945418401 -0.000000030198 -1091.02945418574 -0.000000001727 -1091.02945418596 -0.000000000221 -1091.02945418589 0.000000000076 -1091.02945418586 0.000000000025 -1091.02945418576 0.000000000097 -1091.02945419 15 1.086969367582e+03 -6.816335706906e+03 2.499409384296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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. -4.83931701e-01 -2.07328198e+00 4.60695453e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 0.005961684 -0.002168689 0.012349481 0.005490197 0.006798745 0.008550590 -0.000750180 0.009413192 0.004396020 0.000780760 -0.000286152 -0.018040621 0.000264043 -0.013469113 0.008328092 -0.000082185 0.001685894 -0.000986660 -0.000065284 -0.001045220 -0.011857510 0.003419207 0.002626119 -0.008965368 -0.003137709 0.004148851 0.002682721 0.005513294 0.001419562 0.000409424 -0.001611289 0.000561515 -0.005972528 -0.006480199 0.000328479 -0.001073977 -0.001550197 0.008331418 0.013905843 0.001185236 0.002730084 0.003956416 0.001773992 -0.003860182 -0.004283834 0.001347685 -0.016735960 -0.007062432 -0.002654322 -0.000016524 -0.000153767 -0.001649980 0.003193833 0.003992245 -0.000705836 -0.003115327 -0.004210389 0.003032510 -0.000004032 0.000316284 0.000906700 0.005263271 0.001309028 0.001174899 -0.005278190 -0.001069552 -0.002321503 0.004178738 0.000902102 -0.002126616 -0.004171012 -0.001414090 -0.005532440 0.000032273 -0.000516937 -0.000536146 -0.000130428 0.001157376 0.000360235 0.000277366 0.002136660 0.001102276 0.001385251 -0.001143822 -0.001451744 -0.002486329 -0.000430651 0.000774914 -0.001411346 0.001419751 -0.000354965 0.001554918 -0.000884139 0.000286892 -0.001704337 -0.000811976 -0.000534985 -0.000574130 0.001904470 0.000896829 0.001914418 0.000063413 -0.001371726 -0.000569215 0.000875829 0.000997335 -0.001572281 -0.000012898 -0.001570690 0.000852693 0.001346409 -0.000088797 0.001851785 -0.001213985 0.001770976 -0.000054184 0.000110633 0.001149011 0.000502405 0.000751385 0.000040951 -0.000488099 -0.000356156 -0.000864785 0.000416652 0.000369900 -0.000861436 -0.000419464 -0.000537460 0.000713899 0.000552587 0.000208457 0.000822987 -0.000487904 -0.000083054 -0.000935991 0.001408853 0.000214116 -0.000903171 -0.001390048 -0.000373023 -0.001624337 0.000009264 -0.000201818 0.018040621 0.004052751 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03294831807 -1091.03302900779 -0.000080689716 -1091.03302851632 0.000000491473 -1091.03303036571 -0.000001849396 -1091.03303038305 -0.000000017334 -1091.03303039819 -0.000000015149 -1091.03303039928 -0.000000001084 -1091.03303039923 0.000000000053 -1091.03303039927 -0.000000000048 -1091.03303039925 0.000000000023 -1091.03303040 10 1.086282122258e+03 -6.789016383243e+03 2.486149739954e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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) PT162595.400S Sun Jul 4 06:40:35 2021 -6.88917906e-01 -2.02245175e+00 5.49030840e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0330304 2.234E-9 3.466E-6 1.7475512,-2.8719142,1.124363,9.0345043,-4.8865512,9.109193 C01 [X(C20H23N3O2)] -0.6801946 2.008635 -0.607515 -0.000000488 -0.000001041 0.000000921 0.000002937 -0.000001269 0.000001870 0.000004736 -0.000006541 0.000004190 -0.000001782 -0.000002816 0.000007404 -0.000002178 0.000001664 0.000005970 0.000000838 -0.000003400 -0.000003746 -0.000002389 -0.000000446 -0.000002219 -0.000000210 0.000003744 0.000000160 -0.000000374 -0.000000775 -0.000005545 0.000002096 -0.000002945 -0.000004793 0.000000483 -0.000006665 -0.000005258 -0.000003651 0.000002741 -0.000001907 -0.000003167 0.000003764 0.000003195 0.000001309 0.000004271 -0.000000902 -0.000001138 -0.000001847 0.000002429 -0.000002369 -0.000001081 0.000010617 -0.000001101 0.000002270 0.000001276 0.000000723 0.000003434 -0.000001262 0.000000703 -0.000000615 0.000002351 0.000001582 0.000002565 0.000001520 0.000000319 0.000002544 -0.000000920 -0.000001178 0.000002146 0.000004129 0.000001004 0.000003605 -0.000000522 -0.000000384 0.000002133 0.000004751 -0.000000555 0.000003041 0.000002171 0.000000250 -0.000002413 0.000000265 -0.000001886 -0.000003133 0.000000133 0.000001429 -0.000001733 -0.000008803 0.000001541 -0.000000546 -0.000005918 0.000002238 0.000002078 -0.000006762 0.000000644 -0.000004169 -0.000007616 -0.000000167 -0.000004227 -0.000004173 0.000000761 -0.000000932 -0.000005782 0.000000348 -0.000007080 -0.000006521 -0.000000202 -0.000006078 -0.000003189 -0.000000650 -0.000007259 -0.000002447 0.000002037 0.000004299 -0.000002048 0.000000591 0.000004311 0.000004662 0.000001400 0.000005126 -0.000002928 -0.000001072 -0.000002141 0.000003158 -0.000002471 -0.000002802 0.000010254 0.000001148 0.000005904 -0.000001940 -0.000001335 -0.000001857 0.000003784 0.000000913 0.000003900 -0.000003116 -0.000001285 0.000000941 0.000006054 0.000001095 0.000004327 -0.000002296 -0.000001051 0.000001665 0.000006699 -0.000000043 0.000003340 0.000002650 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CADMIO PAULAPLA Optimization bitertanol_RS CONF3 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 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization bitertanol_RS CONF3 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_RS/water/CONF3/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 1.4291 0.9661 1.4076 1.3816 1.3596 1.4712 1.343 1.3218 1.3284 1.362 1.5573 1.5386 1.5409 1.5395 1.5394 1.093 1.0891 1.094 1.0909 1.0942 1.0936 1.0947 1.0922 1.0935 1.0931 1.0947 1.3957 1.3938 1.0771 1.3881 1.0835 1.3946 1.0811 1.0788 1.4054 1.4006 1.4846 1.0837 1.0837 1.4045 1.4046 1.3936 1.0841 1.3935 1.084 1.3954 1.0845 1.3955 1.0845 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 48 108.722 120.2546 121.2725 109.9558 128.7109 102.4221 102.7806 113.0898 107.1014 109.4097 109.0217 109.4321 108.6774 113.395 109.714 105.1737 115.3701 106.8624 105.4487 108.692 108.3351 112.4265 110.7035 106.3014 110.3769 109.2315 111.8768 111.8556 108.1028 107.3431 108.2612 109.9023 111.0725 111.4152 108.0617 108.061 108.2125 109.585 112.0982 111.3289 107.409 107.9223 108.3327 115.0999 124.6813 120.2181 110.0001 123.1196 126.8734 119.8878 119.1088 121.0021 119.1736 121.7395 119.0862 114.8397 121.7077 123.4515 117.6632 121.1811 121.1556 121.2418 118.8523 119.8969 121.8145 118.3807 119.7994 120.9386 120.8952 118.1662 120.9043 119.7082 119.3779 120.9138 119.6647 119.4124 120.3156 119.5994 120.0831 120.3079 119.6124 120.0776 119.392 120.3072 120.3009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 66.3506 -64.2615 -177.2384 -76.4239 163.2248 40.9757 -175.4174 4.8754 177.5475 0.1487 150.4061 -90.7201 29.1709 -32.7278 86.1461 -153.9629 -0.3789 -179.4803 -177.5295 3.369 0.1282 179.7648 0.4219 179.4812 -0.3474 -179.9769 -61.5479 66.1809 -176.9609 58.5756 -173.6956 -56.8374 176.1985 -56.0727 60.7855 174.5102 -65.8399 55.8193 55.4904 175.1403 -63.2005 -63.2486 56.4013 178.0605 177.5195 57.9903 -62.7337 -59.7913 -179.3204 59.9556 59.4185 -60.1107 179.1653 -170.2633 70.5801 -50.9515 65.3189 -53.8377 -175.3693 -53.6335 -172.7901 65.6783 55.5148 -63.5749 179.007 -74.0334 166.877 49.4589 168.3134 49.2237 -68.1943 179.9842 -0.4236 -0.2945 179.2978 -179.9295 -0.2377 0.3773 -179.9309 0.0927 179.001 -179.4917 -0.5834 -0.2657 178.8833 -179.9657 -0.8167 0.021 -178.876 179.9084 1.0113 0.0668 -179.0705 -179.8206 1.0422 36.892 -143.1381 -143.2247 36.7453 179.9874 1.1234 0.0166 -178.8474 -179.8714 1.2344 0.0994 -178.7948 -0.0998 -179.6017 178.7679 -0.734 -0.133 -179.6072 178.7639 -0.7103 0.0668 -179.9336 179.5663 -0.434 0.0484 -179.9512 179.5201 -0.4795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00172 0.00194 0.00218 0.00317 0.00369 0.00391 0.00446 0.00654 0.00731 0.00783 0.01536 0.01605 0.01692 0.01742 0.01780 0.01810 0.02135 0.02189 0.02253 0.02322 0.02356 0.02411 0.02469 0.02499 0.02625 0.02728 0.02859 0.02888 0.02917 0.03090 0.03709 0.04244 0.04449 0.04456 0.04506 0.04515 0.04628 0.04642 0.04712 0.05143 0.05168 0.05659 0.05774 0.06242 0.06864 0.07165 0.07279 0.08110 0.10747 0.11001 0.11083 0.11475 0.11704 0.11822 0.11852 0.11870 0.11955 0.12092 0.12168 0.12346 0.12619 0.12986 0.13239 0.13782 0.14140 0.14491 0.14597 0.15341 0.15823 0.16565 0.16922 0.17480 0.17718 0.18390 0.18508 0.18985 0.19332 0.19359 0.19510 0.19577 0.19956 0.20910 0.21641 0.22707 0.23178 0.23894 0.24876 0.26732 0.27117 0.27620 0.27669 0.28499 0.30256 0.30460 0.31180 0.32738 0.32970 0.32978 0.33091 0.33122 0.33224 0.33366 0.33439 0.33656 0.33995 0.34141 0.34303 0.35145 0.35423 0.35566 0.35639 0.35711 0.35803 0.35837 0.35890 0.36011 0.36081 0.36246 0.37201 0.37283 0.37772 0.38155 0.40094 0.40287 0.40699 0.41054 0.42658 0.42822 0.45378 0.45710 0.45849 0.46399 0.48687 0.49645 0.50057 0.51584 0.54810 0.56201 Angle between quadratic step and forces= 66.92 degrees. 1 2 0.00028988 0.00000006 0.00000002 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 2.70057 1.82574 2.65997 2.61085 2.56924 2.78025 2.53795 2.49781 2.51035 2.57389 2.94283 2.90758 2.91181 2.90926 2.90905 2.06543 2.05803 2.06734 2.06159 2.06771 2.06652 2.06866 2.06393 2.06642 2.06560 2.06867 2.63755 2.63397 2.03545 2.62313 2.04749 2.63546 2.04307 2.03862 2.65589 2.64673 2.80540 2.04793 2.04785 2.65415 2.65426 2.63353 2.04864 2.63335 2.04848 2.63700 2.04933 2.63710 2.04933 2.04870 1.89756 2.09884 2.11660 1.91909 2.24643 1.78760 1.79386 1.97379 1.86927 1.90956 1.90279 1.90995 1.89678 1.97912 1.91487 1.83563 2.01359 1.86510 1.84043 1.89703 1.89080 1.96221 1.93214 1.85531 1.92644 1.90645 1.95262 1.95225 1.88675 1.87349 1.88951 1.91816 1.93858 1.94456 1.88603 1.88602 1.88867 1.91262 1.95648 1.94306 1.87464 1.88360 1.89076 2.00887 2.17610 2.09820 1.91986 2.14884 2.21436 2.09244 2.07884 2.11189 2.07997 2.12475 2.07845 2.00433 2.12420 2.15464 2.05361 2.11501 2.11456 2.11607 2.07436 2.09260 2.12606 2.06613 2.09089 2.11078 2.11002 2.06239 2.11018 2.08930 2.08354 2.11034 2.08854 2.08414 2.09990 2.08740 2.09585 2.09977 2.08763 2.09575 2.08378 2.09976 2.09965 1.15804 -1.12157 -3.09339 -1.33385 2.84881 0.71516 -3.06161 0.08509 3.09879 0.00259 2.62508 -1.58336 0.50913 -0.57121 1.50353 -2.68716 -0.00661 -3.13252 -3.09847 0.05880 0.00224 3.13749 0.00736 3.13254 -0.00606 -3.14119 -1.07421 1.15507 -3.08855 1.02234 -3.03156 -0.99200 3.07524 -0.97865 1.06091 3.04578 -1.14912 0.97423 0.96849 3.05677 -1.10306 -1.10390 0.98439 3.10774 3.09830 1.01212 -1.09491 -1.04355 -3.12973 1.04642 1.03705 -1.04913 3.12702 -2.97166 1.23186 -0.88927 1.14003 -0.93965 -3.06077 -0.93608 -3.01576 1.14630 0.96892 -1.10959 3.12426 -1.29213 2.91255 0.86322 2.93762 0.85912 -1.19022 3.14132 -0.00739 -0.00514 3.12934 -3.14036 -0.00415 0.00659 -3.14039 0.00162 3.12416 -3.13272 -0.01018 -0.00464 3.12210 -3.14099 -0.01425 0.00037 -3.12198 3.13999 0.01765 0.00117 -3.12537 -3.13846 0.01819 0.64389 -2.49823 -2.49974 0.64133 3.14137 0.01961 0.00029 -3.12148 -3.13935 0.02154 0.00173 -3.12056 -0.00174 -3.13464 3.12009 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0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 -0.00010 -0.00009 -0.00010 -0.00011 -0.00009 -0.00011 -0.00011 -0.00009 -0.00011 0.00007 0.00007 0.00001 0.00001 -0.00006 -0.00006 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00007 -0.00006 -0.00007 -0.00006 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00040 -0.00040 -0.00041 -0.00028 -0.00026 -0.00030 0.00051 0.00057 0.00015 -0.00002 0.00017 0.00017 0.00019 0.00037 0.00037 0.00040 0.00002 -0.00002 -0.00017 -0.00020 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00014 0.00013 0.00015 0.00012 0.00012 0.00014 0.00012 0.00011 0.00013 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 -0.00010 -0.00009 -0.00010 -0.00011 -0.00009 -0.00011 -0.00011 -0.00009 -0.00011 0.00007 0.00007 0.00001 0.00001 -0.00006 -0.00006 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00007 -0.00006 -0.00007 -0.00006 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 2.70058 1.82574 2.65996 2.61086 2.56923 2.78028 2.53794 2.49781 2.51036 2.57388 2.94282 2.90758 2.91181 2.90927 2.90905 2.06543 2.05803 2.06734 2.06159 2.06771 2.06652 2.06866 2.06393 2.06642 2.06560 2.06867 2.63754 2.63397 2.03545 2.62313 2.04749 2.63545 2.04307 2.03862 2.65589 2.64673 2.80540 2.04793 2.04785 2.65416 2.65426 2.63353 2.04864 2.63334 2.04848 2.63700 2.04933 2.63710 2.04933 2.04870 1.89755 2.09883 2.11661 1.91910 2.24642 1.78760 1.79386 1.97379 1.86928 1.90955 1.90279 1.90995 1.89678 1.97913 1.91486 1.83562 2.01358 1.86510 1.84044 1.89702 1.89081 1.96220 1.93213 1.85531 1.92647 1.90644 1.95262 1.95225 1.88675 1.87348 1.88952 1.91815 1.93858 1.94456 1.88604 1.88602 1.88867 1.91262 1.95648 1.94306 1.87464 1.88360 1.89076 2.00887 2.17610 2.09821 1.91986 2.14885 2.21436 2.09243 2.07884 2.11189 2.07997 2.12476 2.07845 2.00433 2.12420 2.15464 2.05361 2.11501 2.11457 2.11607 2.07436 2.09260 2.12607 2.06613 2.09089 2.11078 2.11002 2.06238 2.11018 2.08931 2.08353 2.11035 2.08855 2.08413 2.09991 2.08740 2.09585 2.09977 2.08763 2.09575 2.08378 2.09976 2.09965 1.15763 -1.12197 -3.09380 -1.33413 2.84855 0.71487 -3.06110 0.08566 3.09894 0.00258 2.62525 -1.58320 0.50932 -0.57083 1.50390 -2.68676 -0.00659 -3.13254 -3.09864 0.05860 0.00225 3.13750 0.00735 3.13256 -0.00606 -3.14119 -1.07424 1.15503 -3.08858 1.02232 -3.03159 -0.99202 3.07523 -0.97868 1.06089 3.04591 -1.14899 0.97438 0.96861 3.05689 -1.10292 -1.10378 0.98450 3.10788 3.09834 1.01216 -1.09487 -1.04351 -3.12968 1.04647 1.03710 -1.04908 3.12707 -2.97164 1.23188 -0.88925 1.14006 -0.93962 -3.06074 -0.93606 -3.01573 1.14633 0.96881 -1.10968 3.12416 -1.29224 2.91246 0.86311 2.93751 0.85902 -1.19032 3.14138 -0.00733 -0.00513 3.12934 -3.14042 -0.00420 0.00659 -3.14038 0.00160 3.12415 -3.13273 -0.01018 -0.00465 3.12210 -3.14101 -0.01426 0.00037 -3.12198 3.13999 0.01764 0.00118 -3.12537 -3.13844 0.01819 0.64382 -2.49829 -2.49982 0.64126 3.14139 0.01962 0.00029 -3.12147 -3.13936 0.02153 0.00173 -3.12056 -0.00174 -3.13465 3.12008 -0.01282 -0.00232 -3.13474 3.12001 -0.01240 0.00116 -3.14043 3.13402 -0.00758 0.00085 -3.14074 3.13322 -0.00837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001163 0.000290 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.843229e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 1.4291 0.9661 1.4076 1.3816 1.3596 1.4712 1.343 1.3218 1.3284 1.362 1.5573 1.5386 1.5409 1.5395 1.5394 1.093 1.0891 1.094 1.0909 1.0942 1.0936 1.0947 1.0922 1.0935 1.0931 1.0947 1.3957 1.3938 1.0771 1.3881 1.0835 1.3946 1.0811 1.0788 1.4054 1.4006 1.4846 1.0837 1.0837 1.4045 1.4046 1.3936 1.0841 1.3935 1.084 1.3954 1.0845 1.3955 1.0845 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 48 108.722 120.2546 121.2725 109.9558 128.7109 102.4221 102.7806 113.0898 107.1014 109.4097 109.0217 109.4321 108.6774 113.395 109.714 105.1737 115.3701 106.8624 105.4487 108.692 108.3351 112.4265 110.7035 106.3014 110.3769 109.2315 111.8768 111.8556 108.1028 107.3431 108.2612 109.9023 111.0725 111.4152 108.0617 108.061 108.2125 109.585 112.0982 111.3289 107.409 107.9223 108.3327 115.0999 124.6813 120.2181 110.0001 123.1196 126.8734 119.8878 119.1088 121.0021 119.1736 121.7395 119.0862 114.8397 121.7077 123.4515 117.6632 121.1811 121.1556 121.2418 118.8523 119.8969 121.8145 118.3807 119.7994 120.9386 120.8952 118.1662 120.9043 119.7082 119.3779 120.9138 119.6647 119.4124 120.3156 119.5994 120.0831 120.3079 119.6124 120.0776 119.392 120.3072 120.3009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 66.3506 -64.2615 -177.2384 -76.4239 163.2248 40.9757 -175.4174 4.8754 177.5475 0.1487 150.4061 -90.7201 29.1709 -32.7278 86.1461 -153.9629 -0.3789 -179.4803 -177.5295 3.369 0.1282 179.7648 0.4219 179.4812 -0.3474 -179.9769 -61.5479 66.1809 -176.9609 58.5756 -173.6956 -56.8374 176.1985 -56.0727 60.7855 174.5102 -65.8399 55.8193 55.4904 175.1403 -63.2005 -63.2486 56.4013 178.0605 177.5195 57.9903 -62.7337 -59.7913 -179.3204 59.9556 59.4185 -60.1107 179.1653 -170.2633 70.5801 -50.9515 65.3189 -53.8377 -175.3693 -53.6335 -172.7901 65.6783 55.5148 -63.5749 179.007 -74.0334 166.877 49.4589 168.3134 49.2237 -68.1943 179.9842 -0.4236 -0.2945 179.2978 -179.9295 -0.2377 0.3773 -179.9309 0.0927 179.001 -179.4917 -0.5834 -0.2657 178.8833 -179.9657 -0.8167 0.021 -178.876 179.9084 1.0113 0.0668 -179.0705 -179.8206 1.0422 36.892 -143.1381 -143.2247 36.7453 179.9874 1.1234 0.0166 -178.8474 -179.8714 1.2344 0.0994 -178.7948 -0.0998 -179.6017 178.7679 -0.734 -0.133 -179.6072 178.7639 -0.7103 0.0668 -179.9336 179.5663 -0.434 0.0484 -179.9512 179.5201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.5940528729 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 -0.0526347353 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.762652 0.000000 2.918176 2.339503 0.000000 3.939586 3.567885 1.359582 0.000000 4.270189 4.123869 2.188341 2.261605 0.000000 2.496942 3.122556 3.883438 4.606578 5.897678 0.000000 1.429082 2.390475 2.477040 3.297147 4.370728 1.557278 0.000000 2.428216 1.407596 1.471246 2.467743 3.622772 2.617094 1.539405 0.000000 3.065514 3.011163 4.603534 5.577007 6.592893 1.538627 2.582990 3.209638 0.000000 2.918947 4.486050 4.942626 5.548903 6.726783 1.540865 2.492112 3.912113 2.507401 0.000000 3.818303 3.765666 4.283498 4.662442 6.411838 1.539515 2.527582 3.038604 2.512684 2.502740 0.000000 4.132311 1.381600 3.036016 4.073915 4.551694 4.266948 3.687333 2.418642 3.961307 5.725307 4.593310 0.000000 3.199225 2.855738 1.343028 2.213270 1.328423 4.823441 3.335006 2.537665 5.359105 5.756523 5.474345 3.438307 0.000000 4.880746 2.343688 4.285659 5.406105 5.559123 5.077649 4.690050 3.652043 4.368162 6.470014 5.548347 1.395729 4.423469 0.000000 5.058817 2.458274 3.171338 3.794529 4.534486 5.004775 4.372563 2.886506 4.956850 6.503698 4.955409 1.393836 3.721098 2.418484 0.000000 4.563362 4.374855 2.090149 1.321785 1.362046 5.714333 4.272604 3.505393 6.629382 6.549154 5.929384 4.794371 2.102477 6.008559 4.506726 0.000000 6.927938 4.190671 5.432210 6.147899 6.414061 6.882745 6.465213 5.105576 6.363086 8.390630 6.905023 2.812542 5.629346 2.434284 2.442552 6.651074 0.000000 6.248171 3.629428 5.321947 6.294398 6.397287 6.334452 5.988602 4.822873 5.592648 7.770451 6.621183 2.409506 5.414883 1.388100 2.788939 6.820723 1.405437 0.000000 6.390085 3.703921 4.482041 4.991645 5.539028 6.278494 5.747495 4.277952 6.061351 7.801014 6.137705 2.404759 4.864181 2.776152 1.394623 5.555760 1.400588 2.400976 0.000000 8.408190 5.674837 6.825421 7.439462 7.634130 8.315586 7.941163 6.565944 7.743900 9.830862 8.251498 4.297094 6.967344 3.796254 3.802882 7.861859 1.484553 2.517866 2.513365 0.000000 9.204595 6.493150 7.937096 8.643754 8.867408 8.957145 8.768605 7.503910 8.182962 10.445109 8.907997 5.163020 8.098644 4.389382 4.897792 9.135599 2.514066 3.031535 3.713920 1.404518 0.000000 9.210324 6.524571 7.270741 7.689032 7.789599 9.237228 8.717502 7.250652 8.831890 10.760711 9.096582 5.159718 7.346600 4.888415 4.391044 7.957734 2.513577 3.717850 3.026750 1.404575 2.409958 0.000000 10.585700 7.869422 9.222081 9.859213 10.036771 10.329355 10.142472 8.850373 9.553607 11.821960 10.224048 6.525823 9.350297 5.766818 6.163061 10.294143 3.796184 4.394406 4.888901 2.434215 1.393603 2.783608 0.000000 10.590747 7.895328 8.655242 9.033732 9.099026 10.572666 10.098087 8.636466 10.114554 12.101255 10.387962 6.523163 8.707431 6.155357 5.768274 9.264905 3.795852 4.893420 4.389353 2.434295 2.783790 1.393506 2.409580 0.000000 11.222624 8.493845 9.547104 10.039682 10.147065 11.073999 10.750481 9.360027 10.444831 12.594171 10.907044 7.116427 9.627415 6.532020 6.536397 10.358812 4.303891 5.173814 5.168788 2.819338 2.419212 2.419084 1.395438 1.395495 0.000000 2.013592 3.289383 2.575997 2.961272 4.268750 2.146434 1.092980 2.112048 3.491885 2.644746 2.722601 4.497765 3.508521 5.624945 4.948971 3.926615 7.209978 6.874039 6.339703 8.666948 9.579111 9.329924 10.931320 10.713334 11.453051 0.000000 3.370741 2.082554 2.061580 2.546680 4.208445 2.800238 2.173322 1.089063 3.472577 4.181535 2.625325 2.640051 3.317727 3.957757 2.678960 3.779218 5.001673 4.950559 4.010602 6.396343 7.341895 7.032964 8.651311 8.390221 9.122794 2.497217 0.000000 4.023009 4.051505 5.632687 6.524600 7.657486 2.161724 3.516178 4.214224 1.093989 2.692527 2.763756 4.875878 6.440102 5.173235 5.808199 7.629209 7.065829 6.295116 6.823687 8.374009 8.683314 9.517061 10.019306 10.749354 10.982468 4.291087 4.321579 0.000000 3.515129 2.479598 4.399557 5.404027 6.425001 2.192815 2.902114 2.967533 1.090947 3.474961 2.746699 3.125355 5.169400 3.465059 4.098201 6.468576 5.338152 4.605123 5.095096 6.691087 7.111864 7.802200 8.478258 9.064662 9.370761 3.876360 3.099761 1.768802 0.000000 2.758828 3.126996 4.784092 5.900951 6.557407 2.195010 2.825854 3.549580 1.094183 2.795153 3.482614 4.165414 5.286028 4.372341 5.348342 6.801570 6.608911 5.663709 6.443191 7.997997 8.409263 9.112495 9.787169 10.397433 10.707049 3.798997 4.088071 1.762866 1.770731 0.000000 3.940433 5.226228 5.902074 6.485238 7.769110 2.171946 3.457270 4.756186 2.738319 1.093555 2.729092 6.365654 6.770879 7.014226 7.138077 7.549371 8.896464 8.259114 8.366219 10.291880 10.798369 11.285399 12.155828 12.589866 12.996150 3.645458 4.881688 2.464548 3.726323 3.139883 0.000000 3.229687 4.993515 4.945427 5.307393 6.599050 2.187591 2.714882 4.141309 3.473415 1.094687 2.752874 6.243779 5.802820 7.145251 6.865464 6.270891 8.938512 8.437383 8.206591 10.386068 11.100528 11.216115 12.470075 12.572592 13.157493 2.402149 4.336267 3.707982 4.338118 3.803640 1.771018 0.000000 2.610883 4.627926 5.153958 5.905779 6.733696 2.189993 2.758805 4.240418 2.761851 1.092185 3.470480 5.940377 5.736710 6.551688 6.876111 6.756491 8.660113 7.904489 8.176479 10.116582 10.708957 11.076352 12.098678 12.424788 12.900230 3.029350 4.745977 3.033180 3.791679 2.602807 1.768985 1.771599 0.000000 4.634914 4.668650 5.371197 5.741788 7.498464 2.166671 3.474938 4.090599 2.786537 2.677011 1.093503 5.434399 6.541842 6.248444 5.826570 7.012202 7.594355 7.271121 6.915642 8.883091 9.414673 9.793499 10.704780 11.038483 11.461019 3.668379 3.669118 2.589135 3.129854 3.795418 2.443447 3.005755 3.695706 0.000000 4.212553 3.377959 4.099384 4.490998 6.277040 2.197959 2.878546 2.812668 2.731527 3.473296 1.093068 3.913012 5.324589 4.880042 4.115429 5.787153 5.982855 5.818940 5.199263 7.278935 7.935826 8.110730 9.226784 9.376746 9.886576 3.229382 2.137469 3.072679 2.511735 3.750084 3.709285 3.793081 4.340803 1.762321 0.000000 4.049111 4.279078 4.192631 4.267177 6.194385 2.189613 2.708876 3.235916 3.477790 2.802651 1.094691 5.129033 5.443060 6.240865 5.302731 5.526338 7.453433 7.301547 6.525558 8.795603 9.567166 9.512149 10.863836 10.814589 11.440969 2.452397 2.740785 3.784596 3.745939 4.343838 3.153974 2.605737 3.806273 1.769414 1.773661 0.000000 0.966141 2.433869 3.276498 4.478365 4.622547 2.718232 1.965209 2.624191 2.761708 3.305517 4.113783 3.745734 3.413897 4.253673 4.867477 5.081453 6.467893 5.637352 6.112850 7.930592 8.632583 8.822283 10.015745 10.179852 10.725294 2.824885 3.603906 3.753511 3.103428 2.214636 4.194163 3.863633 2.901380 4.863564 4.371305 4.559853 0.000000 3.058541 2.690620 2.131831 3.239034 2.154543 4.924002 3.531101 2.862864 5.186569 5.838507 5.791999 3.283563 1.077114 3.973508 3.894574 3.158515 5.466270 5.017184 4.957104 6.806921 7.836039 7.304131 9.103264 8.650216 9.472226 3.954116 3.798794 6.279555 4.989854 4.921386 6.829118 6.049794 5.659493 6.805670 5.649434 5.936554 2.996126 0.000000 4.605144 2.527306 4.661077 5.908473 5.914205 4.952390 4.661261 3.932525 4.037804 6.203150 5.672016 2.143203 4.689426 1.083483 3.393226 6.490226 3.419709 2.156403 3.859522 4.672711 5.071010 5.822640 6.423307 7.032156 7.296291 5.683816 4.424361 4.813026 3.271534 3.806063 6.718045 6.977934 6.132604 6.301127 5.163589 6.447612 3.824456 4.049706 0.000000 4.984385 2.757257 2.700500 2.984690 4.120463 4.861373 4.128104 2.622255 5.137771 6.308666 4.631859 2.167287 3.489700 3.408861 1.081147 3.799276 3.409684 3.869818 2.140048 4.652947 5.809776 5.037477 7.012944 6.387374 7.267032 4.482099 2.179175 5.991249 4.410682 5.632312 6.984658 6.505752 6.778020 5.568279 3.833090 4.766953 5.001724 3.955058 4.298705 0.000000 5.532093 5.420137 3.130526 2.099953 2.153806 6.597285 5.199619 4.491132 7.603361 7.356004 6.683665 5.770046 3.144167 6.996134 5.327281 1.078792 7.427321 7.724271 6.266761 8.547415 9.868040 8.498006 10.963031 9.748241 10.916069 4.711870 4.629767 8.572264 7.456272 7.819021 8.342216 6.960936 7.606378 7.743304 6.553776 6.152185 6.109463 4.171634 7.528029 4.529511 0.000000 6.946514 4.477100 6.283529 7.314228 7.268121 7.077073 6.813826 5.758478 6.164407 8.453449 7.450241 3.384715 6.272304 2.133796 3.872416 7.793554 2.160566 1.083718 3.389751 2.734354 2.786906 4.001119 4.053216 4.967452 4.995567 7.755310 5.949399 6.786709 5.203249 6.123181 8.888389 9.196743 8.508269 8.026170 6.681816 8.201620 6.238348 5.748547 2.469225 4.953366 8.709268 0.000000 7.175615 4.584742 4.982451 5.222070 5.891963 6.977436 6.428618 4.927029 6.900403 8.494629 6.653360 3.378487 5.419657 3.859624 2.134497 5.735360 2.155129 3.389879 1.083678 2.727309 3.994786 2.778235 4.959725 4.044016 4.986668 6.890665 4.501539 7.631528 5.951889 7.366593 9.053501 8.807180 8.950221 7.424629 5.677209 6.919758 6.995595 5.669788 4.942929 2.435350 6.289564 4.296902 0.000000 8.858389 6.217343 7.921369 8.741231 9.026610 8.501018 8.455290 7.317056 7.583419 9.945377 8.514272 4.978539 8.127009 4.041686 4.965852 9.325247 2.725361 2.780938 3.989736 2.158032 1.084092 3.396488 2.144685 3.867699 3.396287 9.336757 7.196081 8.002860 6.524140 7.778754 10.227720 10.677610 10.179364 8.940528 7.582817 9.268160 8.222826 7.787128 4.562630 5.940976 10.135395 2.339639 4.476049 0.000000 8.865707 6.274521 6.683261 6.974639 7.023982 9.026263 8.363201 6.849600 8.791011 10.534010 8.875626 4.971629 6.724741 4.952823 4.038870 7.143256 2.723758 3.991858 2.775987 2.157549 3.396108 1.084009 3.867437 2.144900 3.396360 8.879564 6.632039 9.551992 7.811031 9.082221 11.133736 10.897561 10.859830 9.653632 7.920804 9.180454 8.569125 6.790272 5.942639 4.521590 7.605400 4.479938 2.331014 4.298869 0.000000 11.257355 8.576949 10.083843 10.776675 10.976094 10.911021 10.834865 9.614766 10.023881 12.373390 10.818390 7.274582 10.226530 6.405331 7.027893 11.256057 4.660210 5.059079 5.812526 3.411725 2.147359 3.868031 1.084461 3.394946 2.154159 11.669653 9.423748 10.403249 8.956681 10.237254 12.637254 13.079494 12.634054 11.219180 9.833985 11.522537 10.637009 9.924513 6.945790 7.910039 11.958125 4.554829 5.943269 2.461104 4.951889 0.000000 11.265150 8.619263 9.144635 9.400144 9.404679 11.321135 10.761858 9.262768 10.962740 12.847751 11.097517 7.270428 9.157173 7.018894 6.404519 9.529587 4.659801 5.816797 5.054296 3.411873 3.868211 2.147411 3.394898 1.084460 2.154150 11.305206 8.996041 11.632315 9.929627 11.258997 13.376078 13.255723 13.187078 11.786393 10.088443 11.444276 10.909890 9.170626 7.925269 6.904067 9.907287 5.950520 4.545925 4.952150 2.461747 4.295148 0.000000 12.305473 9.577896 10.607258 11.068118 11.152460 12.142112 11.832003 10.438035 11.498543 13.662813 11.948110 8.200551 10.672113 7.600316 7.604190 11.359197 5.388015 6.233468 6.228318 3.903462 3.402417 3.402263 2.156253 2.156237 1.084124 12.528326 10.184624 12.010863 10.420791 11.762574 14.048033 14.228166 13.974428 12.480056 10.917266 12.478415 11.803091 10.518570 8.339270 8.307991 11.879386 5.992460 5.983288 4.290850 4.290998 2.486129 2.485994 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4081097 0.1025760 0.0888668 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= 1.28D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.04D-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 -1091.03303039925 -1091.03303040 1 1.086282122153e+03 -6.789016381987e+03 2.486149738802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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. 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= 1840250880 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= 740000000 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= 3.56D+02 1.25D+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= 4.16D+01 1.25D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 3.15D-01 7.42D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 1.53D-03 3.55D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 3.60D-06 1.45D-04. 124 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 6.08D-09 8.25D-06. 45 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 8.66D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 1.24D-14 9.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 892 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 464.354 7.853 372.808 -5.511 41.501 326.275 458.414 7.466 389.240 -5.023 48.192 348.415 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT101150.700S Sun Jul 4 10:11:27 2021 -6.88917894e-01 -2.02245186e+00 5.49030593e-01 4.64354256e+02 7.85344725e+00 3.72807780e+02 -5.51084295e+00 4.15005284e+01 3.26275392e+02 -2.1950 -0.0004 0.0002 0.0010 3.8467 8.4955 15.3780 27.4802 29.9887 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 15.2686 27.3792 29.9534 52.1959 56.2537 65.6535 69.5375 73.5064 89.0967 127.8478 166.3758 178.0809 223.1915 237.0946 248.3836 260.1649 266.3349 276.0546 296.9957 305.1126 319.0202 330.1817 337.1531 370.1377 383.0595 407.7445 417.0535 423.8563 427.8485 469.3500 515.5719 540.4650 552.9855 560.4272 585.0503 630.1980 651.0854 660.4528 686.4173 694.4925 710.4114 733.7447 757.2741 766.4955 777.7811 818.1455 825.1057 849.4426 858.6406 873.5883 883.7058 894.7198 910.8239 925.7801 935.4180 943.6053 944.6166 963.1981 971.6645 983.2390 984.9472 995.7839 1008.8905 1009.7488 1017.8764 1033.6251 1037.4259 1040.2658 1050.5548 1063.2450 1078.3541 1105.6329 1125.6241 1128.3422 1149.4152 1178.7564 1195.3933 1205.4780 1208.7529 1214.0524 1229.4943 1234.4543 1243.2884 1260.5850 1286.4800 1294.3693 1299.5788 1303.6287 1325.3056 1340.0207 1344.2724 1362.1432 1373.3074 1392.2472 1395.3070 1398.8906 1408.1234 1421.3138 1429.1482 1436.1342 1472.9385 1474.4563 1475.3029 1477.7861 1482.3819 1492.3846 1500.2558 1509.4642 1515.7903 1530.4756 1543.6073 1602.9442 1619.3631 1635.6930 1642.8534 3018.0767 3020.8418 3027.8682 3068.9339 3079.8092 3082.5086 3085.6231 3088.5988 3099.1999 3110.3489 3125.6354 3164.6563 3170.0273 3178.0096 3180.9654 3182.8149 3185.7048 3192.9445 3196.5143 3211.8178 3262.6316 3284.2329 3785.4072 5.3386 3.7151 3.1625 5.9385 5.3370 4.7787 4.8672 3.7260 4.3157 4.8998 5.5084 4.9095 1.9428 1.5713 1.4078 3.7423 1.7285 3.5582 2.9693 1.6526 1.5337 2.8438 3.4787 2.7265 3.9677 2.3964 2.9060 4.4874 3.0872 2.8893 3.3458 3.3760 3.6021 2.7261 6.0608 6.4358 6.2081 4.1895 3.7583 5.2810 1.6607 3.4035 4.4618 5.2451 2.0648 2.8351 1.4634 1.6996 1.2624 5.1652 2.6861 1.5757 1.4131 7.2949 1.4222 1.7312 1.7206 1.3913 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AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 4-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 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF3/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bitertanol_RS CONF3 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 2125.5940528729 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 -0.0526347353 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.762652 0.000000 2.918176 2.339503 0.000000 3.939586 3.567885 1.359582 0.000000 4.270189 4.123869 2.188341 2.261605 0.000000 2.496942 3.122556 3.883438 4.606578 5.897678 0.000000 1.429082 2.390475 2.477040 3.297147 4.370728 1.557278 0.000000 2.428216 1.407596 1.471246 2.467743 3.622772 2.617094 1.539405 0.000000 3.065514 3.011163 4.603534 5.577007 6.592893 1.538627 2.582990 3.209638 0.000000 2.918947 4.486050 4.942626 5.548903 6.726783 1.540865 2.492112 3.912113 2.507401 0.000000 3.818303 3.765666 4.283498 4.662442 6.411838 1.539515 2.527582 3.038604 2.512684 2.502740 0.000000 4.132311 1.381600 3.036016 4.073915 4.551694 4.266948 3.687333 2.418642 3.961307 5.725307 4.593310 0.000000 3.199225 2.855738 1.343028 2.213270 1.328423 4.823441 3.335006 2.537665 5.359105 5.756523 5.474345 3.438307 0.000000 4.880746 2.343688 4.285659 5.406105 5.559123 5.077649 4.690050 3.652043 4.368162 6.470014 5.548347 1.395729 4.423469 0.000000 5.058817 2.458274 3.171338 3.794529 4.534486 5.004775 4.372563 2.886506 4.956850 6.503698 4.955409 1.393836 3.721098 2.418484 0.000000 4.563362 4.374855 2.090149 1.321785 1.362046 5.714333 4.272604 3.505393 6.629382 6.549154 5.929384 4.794371 2.102477 6.008559 4.506726 0.000000 6.927938 4.190671 5.432210 6.147899 6.414061 6.882745 6.465213 5.105576 6.363086 8.390630 6.905023 2.812542 5.629346 2.434284 2.442552 6.651074 0.000000 6.248171 3.629428 5.321947 6.294398 6.397287 6.334452 5.988602 4.822873 5.592648 7.770451 6.621183 2.409506 5.414883 1.388100 2.788939 6.820723 1.405437 0.000000 6.390085 3.703921 4.482041 4.991645 5.539028 6.278494 5.747495 4.277952 6.061351 7.801014 6.137705 2.404759 4.864181 2.776152 1.394623 5.555760 1.400588 2.400976 0.000000 8.408190 5.674837 6.825421 7.439462 7.634130 8.315586 7.941163 6.565944 7.743900 9.830862 8.251498 4.297094 6.967344 3.796254 3.802882 7.861859 1.484553 2.517866 2.513365 0.000000 9.204595 6.493150 7.937096 8.643754 8.867408 8.957145 8.768605 7.503910 8.182962 10.445109 8.907997 5.163020 8.098644 4.389382 4.897792 9.135599 2.514066 3.031535 3.713920 1.404518 0.000000 9.210324 6.524571 7.270741 7.689032 7.789599 9.237228 8.717502 7.250652 8.831890 10.760711 9.096582 5.159718 7.346600 4.888415 4.391044 7.957734 2.513577 3.717850 3.026750 1.404575 2.409958 0.000000 10.585700 7.869422 9.222081 9.859213 10.036771 10.329355 10.142472 8.850373 9.553607 11.821960 10.224048 6.525823 9.350297 5.766818 6.163061 10.294143 3.796184 4.394406 4.888901 2.434215 1.393603 2.783608 0.000000 10.590747 7.895328 8.655242 9.033732 9.099026 10.572666 10.098087 8.636466 10.114554 12.101255 10.387962 6.523163 8.707431 6.155357 5.768274 9.264905 3.795852 4.893420 4.389353 2.434295 2.783790 1.393506 2.409580 0.000000 11.222624 8.493845 9.547104 10.039682 10.147065 11.073999 10.750481 9.360027 10.444831 12.594171 10.907044 7.116427 9.627415 6.532020 6.536397 10.358812 4.303891 5.173814 5.168788 2.819338 2.419212 2.419084 1.395438 1.395495 0.000000 2.013592 3.289383 2.575997 2.961272 4.268750 2.146434 1.092980 2.112048 3.491885 2.644746 2.722601 4.497765 3.508521 5.624945 4.948971 3.926615 7.209978 6.874039 6.339703 8.666948 9.579111 9.329924 10.931320 10.713334 11.453051 0.000000 3.370741 2.082554 2.061580 2.546680 4.208445 2.800238 2.173322 1.089063 3.472577 4.181535 2.625325 2.640051 3.317727 3.957757 2.678960 3.779218 5.001673 4.950559 4.010602 6.396343 7.341895 7.032964 8.651311 8.390221 9.122794 2.497217 0.000000 4.023009 4.051505 5.632687 6.524600 7.657486 2.161724 3.516178 4.214224 1.093989 2.692527 2.763756 4.875878 6.440102 5.173235 5.808199 7.629209 7.065829 6.295116 6.823687 8.374009 8.683314 9.517061 10.019306 10.749354 10.982468 4.291087 4.321579 0.000000 3.515129 2.479598 4.399557 5.404027 6.425001 2.192815 2.902114 2.967533 1.090947 3.474961 2.746699 3.125355 5.169400 3.465059 4.098201 6.468576 5.338152 4.605123 5.095096 6.691087 7.111864 7.802200 8.478258 9.064662 9.370761 3.876360 3.099761 1.768802 0.000000 2.758828 3.126996 4.784092 5.900951 6.557407 2.195010 2.825854 3.549580 1.094183 2.795153 3.482614 4.165414 5.286028 4.372341 5.348342 6.801570 6.608911 5.663709 6.443191 7.997997 8.409263 9.112495 9.787169 10.397433 10.707049 3.798997 4.088071 1.762866 1.770731 0.000000 3.940433 5.226228 5.902074 6.485238 7.769110 2.171946 3.457270 4.756186 2.738319 1.093555 2.729092 6.365654 6.770879 7.014226 7.138077 7.549371 8.896464 8.259114 8.366219 10.291880 10.798369 11.285399 12.155828 12.589866 12.996150 3.645458 4.881688 2.464548 3.726323 3.139883 0.000000 3.229687 4.993515 4.945427 5.307393 6.599050 2.187591 2.714882 4.141309 3.473415 1.094687 2.752874 6.243779 5.802820 7.145251 6.865464 6.270891 8.938512 8.437383 8.206591 10.386068 11.100528 11.216115 12.470075 12.572592 13.157493 2.402149 4.336267 3.707982 4.338118 3.803640 1.771018 0.000000 2.610883 4.627926 5.153958 5.905779 6.733696 2.189993 2.758805 4.240418 2.761851 1.092185 3.470480 5.940377 5.736710 6.551688 6.876111 6.756491 8.660113 7.904489 8.176479 10.116582 10.708957 11.076352 12.098678 12.424788 12.900230 3.029350 4.745977 3.033180 3.791679 2.602807 1.768985 1.771599 0.000000 4.634914 4.668650 5.371197 5.741788 7.498464 2.166671 3.474938 4.090599 2.786537 2.677011 1.093503 5.434399 6.541842 6.248444 5.826570 7.012202 7.594355 7.271121 6.915642 8.883091 9.414673 9.793499 10.704780 11.038483 11.461019 3.668379 3.669118 2.589135 3.129854 3.795418 2.443447 3.005755 3.695706 0.000000 4.212553 3.377959 4.099384 4.490998 6.277040 2.197959 2.878546 2.812668 2.731527 3.473296 1.093068 3.913012 5.324589 4.880042 4.115429 5.787153 5.982855 5.818940 5.199263 7.278935 7.935826 8.110730 9.226784 9.376746 9.886576 3.229382 2.137469 3.072679 2.511735 3.750084 3.709285 3.793081 4.340803 1.762321 0.000000 4.049111 4.279078 4.192631 4.267177 6.194385 2.189613 2.708876 3.235916 3.477790 2.802651 1.094691 5.129033 5.443060 6.240865 5.302731 5.526338 7.453433 7.301547 6.525558 8.795603 9.567166 9.512149 10.863836 10.814589 11.440969 2.452397 2.740785 3.784596 3.745939 4.343838 3.153974 2.605737 3.806273 1.769414 1.773661 0.000000 0.966141 2.433869 3.276498 4.478365 4.622547 2.718232 1.965209 2.624191 2.761708 3.305517 4.113783 3.745734 3.413897 4.253673 4.867477 5.081453 6.467893 5.637352 6.112850 7.930592 8.632583 8.822283 10.015745 10.179852 10.725294 2.824885 3.603906 3.753511 3.103428 2.214636 4.194163 3.863633 2.901380 4.863564 4.371305 4.559853 0.000000 3.058541 2.690620 2.131831 3.239034 2.154543 4.924002 3.531101 2.862864 5.186569 5.838507 5.791999 3.283563 1.077114 3.973508 3.894574 3.158515 5.466270 5.017184 4.957104 6.806921 7.836039 7.304131 9.103264 8.650216 9.472226 3.954116 3.798794 6.279555 4.989854 4.921386 6.829118 6.049794 5.659493 6.805670 5.649434 5.936554 2.996126 0.000000 4.605144 2.527306 4.661077 5.908473 5.914205 4.952390 4.661261 3.932525 4.037804 6.203150 5.672016 2.143203 4.689426 1.083483 3.393226 6.490226 3.419709 2.156403 3.859522 4.672711 5.071010 5.822640 6.423307 7.032156 7.296291 5.683816 4.424361 4.813026 3.271534 3.806063 6.718045 6.977934 6.132604 6.301127 5.163589 6.447612 3.824456 4.049706 0.000000 4.984385 2.757257 2.700500 2.984690 4.120463 4.861373 4.128104 2.622255 5.137771 6.308666 4.631859 2.167287 3.489700 3.408861 1.081147 3.799276 3.409684 3.869818 2.140048 4.652947 5.809776 5.037477 7.012944 6.387374 7.267032 4.482099 2.179175 5.991249 4.410682 5.632312 6.984658 6.505752 6.778020 5.568279 3.833090 4.766953 5.001724 3.955058 4.298705 0.000000 5.532093 5.420137 3.130526 2.099953 2.153806 6.597285 5.199619 4.491132 7.603361 7.356004 6.683665 5.770046 3.144167 6.996134 5.327281 1.078792 7.427321 7.724271 6.266761 8.547415 9.868040 8.498006 10.963031 9.748241 10.916069 4.711870 4.629767 8.572264 7.456272 7.819021 8.342216 6.960936 7.606378 7.743304 6.553776 6.152185 6.109463 4.171634 7.528029 4.529511 0.000000 6.946514 4.477100 6.283529 7.314228 7.268121 7.077073 6.813826 5.758478 6.164407 8.453449 7.450241 3.384715 6.272304 2.133796 3.872416 7.793554 2.160566 1.083718 3.389751 2.734354 2.786906 4.001119 4.053216 4.967452 4.995567 7.755310 5.949399 6.786709 5.203249 6.123181 8.888389 9.196743 8.508269 8.026170 6.681816 8.201620 6.238348 5.748547 2.469225 4.953366 8.709268 0.000000 7.175615 4.584742 4.982451 5.222070 5.891963 6.977436 6.428618 4.927029 6.900403 8.494629 6.653360 3.378487 5.419657 3.859624 2.134497 5.735360 2.155129 3.389879 1.083678 2.727309 3.994786 2.778235 4.959725 4.044016 4.986668 6.890665 4.501539 7.631528 5.951889 7.366593 9.053501 8.807180 8.950221 7.424629 5.677209 6.919758 6.995595 5.669788 4.942929 2.435350 6.289564 4.296902 0.000000 8.858389 6.217343 7.921369 8.741231 9.026610 8.501018 8.455290 7.317056 7.583419 9.945377 8.514272 4.978539 8.127009 4.041686 4.965852 9.325247 2.725361 2.780938 3.989736 2.158032 1.084092 3.396488 2.144685 3.867699 3.396287 9.336757 7.196081 8.002860 6.524140 7.778754 10.227720 10.677610 10.179364 8.940528 7.582817 9.268160 8.222826 7.787128 4.562630 5.940976 10.135395 2.339639 4.476049 0.000000 8.865707 6.274521 6.683261 6.974639 7.023982 9.026263 8.363201 6.849600 8.791011 10.534010 8.875626 4.971629 6.724741 4.952823 4.038870 7.143256 2.723758 3.991858 2.775987 2.157549 3.396108 1.084009 3.867437 2.144900 3.396360 8.879564 6.632039 9.551992 7.811031 9.082221 11.133736 10.897561 10.859830 9.653632 7.920804 9.180454 8.569125 6.790272 5.942639 4.521590 7.605400 4.479938 2.331014 4.298869 0.000000 11.257355 8.576949 10.083843 10.776675 10.976094 10.911021 10.834865 9.614766 10.023881 12.373390 10.818390 7.274582 10.226530 6.405331 7.027893 11.256057 4.660210 5.059079 5.812526 3.411725 2.147359 3.868031 1.084461 3.394946 2.154159 11.669653 9.423748 10.403249 8.956681 10.237254 12.637254 13.079494 12.634054 11.219180 9.833985 11.522537 10.637009 9.924513 6.945790 7.910039 11.958125 4.554829 5.943269 2.461104 4.951889 0.000000 11.265150 8.619263 9.144635 9.400144 9.404679 11.321135 10.761858 9.262768 10.962740 12.847751 11.097517 7.270428 9.157173 7.018894 6.404519 9.529587 4.659801 5.816797 5.054296 3.411873 3.868211 2.147411 3.394898 1.084460 2.154150 11.305206 8.996041 11.632315 9.929627 11.258997 13.376078 13.255723 13.187078 11.786393 10.088443 11.444276 10.909890 9.170626 7.925269 6.904067 9.907287 5.950520 4.545925 4.952150 2.461747 4.295148 0.000000 12.305473 9.577896 10.607258 11.068118 11.152460 12.142112 11.832003 10.438035 11.498543 13.662813 11.948110 8.200551 10.672113 7.600316 7.604190 11.359197 5.388015 6.233468 6.228318 3.903462 3.402417 3.402263 2.156253 2.156237 1.084124 12.528326 10.184624 12.010863 10.420791 11.762574 14.048033 14.228166 13.974428 12.480056 10.917266 12.478415 11.803091 10.518570 8.339270 8.307991 11.879386 5.992460 5.983288 4.290850 4.290998 2.486129 2.485994 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4081097 0.1025760 0.0888668 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= 1.28D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.04D-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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03303039932 -1091.03303039931 0.000000000009 -1091.03303040 2 1.086282122215e+03 -6.789016382384e+03 2.486149739137e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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. PT1176.800S Sun Jul 4 10:13:58 2021 GINC-CADMIO PAULAPLA 04-Jul-2021 0 Wavefunction bitertanol_RS CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0330304 RMSD=1.027e-09 Dipole=-0.6801946,2.0086351,-0.6075149 Quadrupole=1.747551,-2.8719144,1.1243634,9.0345045,-4.8865512,9.1091927 PG=C01[X(C20H23N3O2)] 0 4.0206685209 0.22284167 1.3303360609 0 1.3616334543 0.4033335235 0.6028751257 0 2.2543838691 -1.6676332458 -0.0195129194 0 2.511057256 -2.5657857911 -1.0073918939 0 2.1927915425 -3.6193386567 0.9683583546 0 3.8798140966 1.8128704878 -0.5897389647 0 3.6623384206 0.3701915742 -0.0452227826 0 2.2606177094 -0.2201505882 -0.2828010439 0 3.0288696833 2.8675169802 0.1389489367 0 5.3709167083 2.1500110994 -0.3968295871 0 3.5576585042 1.845620943 -2.0948132816 0 0.0000609778 0.3259853396 0.381615999 0 2.072842108 -2.3084238554 1.1467430713 0 -0.7865456031 1.0644853728 1.267012219 0 -0.5976698677 -0.4228008736 -0.6307154114 0 2.464307739 -3.7187093646 -0.3626465885 0 -2.8004824903 0.3165880776 0.1222654202 0 -2.1683525975 1.0580422264 1.1351382647 0 -1.9871223363 -0.4170788218 -0.7505609193 0 -4.2785364033 0.3090591036 -0.0162949059 0 -5.0329246254 1.4675942868 0.231425683 0 -4.9610511775 -0.8572031051 -0.3994872905 0 -6.420377807 1.4597922115 0.1008827244 0 -6.3482025661 -0.8640008801 -0.532245459 0 -7.0852605891 0.2943021642 -0.2822765978 0 4.3491287298 -0.2816270624 -0.5911678152 0 1.9692617797 -0.0977587952 -1.3250055218 0 3.3009838194 3.863206059 -0.2234991837 0 1.9622212579 2.7221730648 -0.0379727112 0 3.2020476774 2.8550751889 1.2192687886 0 5.5843673453 3.1414459163 -0.8059245124 0 6.008334182 1.4252835154 -0.9133653532 0 5.6454279106 2.1536201232 0.6602886418 0 3.8721049381 2.804429132 -2.5161901502 0 2.4872602311 1.7385007089 -2.2886467849 0 4.0860648288 1.0518515308 -2.632461997 0 3.412658389 0.747819397 1.8671323733 0 1.8483719905 -1.7995268459 2.0691378821 0 -0.3037154138 1.6309866834 2.0543415686 0 -0.012294035 -1.0045230521 -1.3291523185 0 2.625132773 -4.6580163072 -0.8682444537 0 -2.7637645258 1.6242562246 1.8417718114 0 -2.4372447464 -0.9890313288 -1.5534420345 0 -4.530165368 2.3866434015 0.5104180783 0 -4.4047369091 -1.7703525293 -0.5776665436 0 -6.9814083776 2.3681506462 0.2911046614 0 -6.8542063184 -1.7780118436 -0.8231016177 0 -8.1645088136 0.2886742442 -0.3848297462 Gaussian 16 4-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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF3/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bitertanol_RS CONF3 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 2125.5940528729 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 -0.0526347353 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.762652 0.000000 2.918176 2.339503 0.000000 3.939586 3.567885 1.359582 0.000000 4.270189 4.123869 2.188341 2.261605 0.000000 2.496942 3.122556 3.883438 4.606578 5.897678 0.000000 1.429082 2.390475 2.477040 3.297147 4.370728 1.557278 0.000000 2.428216 1.407596 1.471246 2.467743 3.622772 2.617094 1.539405 0.000000 3.065514 3.011163 4.603534 5.577007 6.592893 1.538627 2.582990 3.209638 0.000000 2.918947 4.486050 4.942626 5.548903 6.726783 1.540865 2.492112 3.912113 2.507401 0.000000 3.818303 3.765666 4.283498 4.662442 6.411838 1.539515 2.527582 3.038604 2.512684 2.502740 0.000000 4.132311 1.381600 3.036016 4.073915 4.551694 4.266948 3.687333 2.418642 3.961307 5.725307 4.593310 0.000000 3.199225 2.855738 1.343028 2.213270 1.328423 4.823441 3.335006 2.537665 5.359105 5.756523 5.474345 3.438307 0.000000 4.880746 2.343688 4.285659 5.406105 5.559123 5.077649 4.690050 3.652043 4.368162 6.470014 5.548347 1.395729 4.423469 0.000000 5.058817 2.458274 3.171338 3.794529 4.534486 5.004775 4.372563 2.886506 4.956850 6.503698 4.955409 1.393836 3.721098 2.418484 0.000000 4.563362 4.374855 2.090149 1.321785 1.362046 5.714333 4.272604 3.505393 6.629382 6.549154 5.929384 4.794371 2.102477 6.008559 4.506726 0.000000 6.927938 4.190671 5.432210 6.147899 6.414061 6.882745 6.465213 5.105576 6.363086 8.390630 6.905023 2.812542 5.629346 2.434284 2.442552 6.651074 0.000000 6.248171 3.629428 5.321947 6.294398 6.397287 6.334452 5.988602 4.822873 5.592648 7.770451 6.621183 2.409506 5.414883 1.388100 2.788939 6.820723 1.405437 0.000000 6.390085 3.703921 4.482041 4.991645 5.539028 6.278494 5.747495 4.277952 6.061351 7.801014 6.137705 2.404759 4.864181 2.776152 1.394623 5.555760 1.400588 2.400976 0.000000 8.408190 5.674837 6.825421 7.439462 7.634130 8.315586 7.941163 6.565944 7.743900 9.830862 8.251498 4.297094 6.967344 3.796254 3.802882 7.861859 1.484553 2.517866 2.513365 0.000000 9.204595 6.493150 7.937096 8.643754 8.867408 8.957145 8.768605 7.503910 8.182962 10.445109 8.907997 5.163020 8.098644 4.389382 4.897792 9.135599 2.514066 3.031535 3.713920 1.404518 0.000000 9.210324 6.524571 7.270741 7.689032 7.789599 9.237228 8.717502 7.250652 8.831890 10.760711 9.096582 5.159718 7.346600 4.888415 4.391044 7.957734 2.513577 3.717850 3.026750 1.404575 2.409958 0.000000 10.585700 7.869422 9.222081 9.859213 10.036771 10.329355 10.142472 8.850373 9.553607 11.821960 10.224048 6.525823 9.350297 5.766818 6.163061 10.294143 3.796184 4.394406 4.888901 2.434215 1.393603 2.783608 0.000000 10.590747 7.895328 8.655242 9.033732 9.099026 10.572666 10.098087 8.636466 10.114554 12.101255 10.387962 6.523163 8.707431 6.155357 5.768274 9.264905 3.795852 4.893420 4.389353 2.434295 2.783790 1.393506 2.409580 0.000000 11.222624 8.493845 9.547104 10.039682 10.147065 11.073999 10.750481 9.360027 10.444831 12.594171 10.907044 7.116427 9.627415 6.532020 6.536397 10.358812 4.303891 5.173814 5.168788 2.819338 2.419212 2.419084 1.395438 1.395495 0.000000 2.013592 3.289383 2.575997 2.961272 4.268750 2.146434 1.092980 2.112048 3.491885 2.644746 2.722601 4.497765 3.508521 5.624945 4.948971 3.926615 7.209978 6.874039 6.339703 8.666948 9.579111 9.329924 10.931320 10.713334 11.453051 0.000000 3.370741 2.082554 2.061580 2.546680 4.208445 2.800238 2.173322 1.089063 3.472577 4.181535 2.625325 2.640051 3.317727 3.957757 2.678960 3.779218 5.001673 4.950559 4.010602 6.396343 7.341895 7.032964 8.651311 8.390221 9.122794 2.497217 0.000000 4.023009 4.051505 5.632687 6.524600 7.657486 2.161724 3.516178 4.214224 1.093989 2.692527 2.763756 4.875878 6.440102 5.173235 5.808199 7.629209 7.065829 6.295116 6.823687 8.374009 8.683314 9.517061 10.019306 10.749354 10.982468 4.291087 4.321579 0.000000 3.515129 2.479598 4.399557 5.404027 6.425001 2.192815 2.902114 2.967533 1.090947 3.474961 2.746699 3.125355 5.169400 3.465059 4.098201 6.468576 5.338152 4.605123 5.095096 6.691087 7.111864 7.802200 8.478258 9.064662 9.370761 3.876360 3.099761 1.768802 0.000000 2.758828 3.126996 4.784092 5.900951 6.557407 2.195010 2.825854 3.549580 1.094183 2.795153 3.482614 4.165414 5.286028 4.372341 5.348342 6.801570 6.608911 5.663709 6.443191 7.997997 8.409263 9.112495 9.787169 10.397433 10.707049 3.798997 4.088071 1.762866 1.770731 0.000000 3.940433 5.226228 5.902074 6.485238 7.769110 2.171946 3.457270 4.756186 2.738319 1.093555 2.729092 6.365654 6.770879 7.014226 7.138077 7.549371 8.896464 8.259114 8.366219 10.291880 10.798369 11.285399 12.155828 12.589866 12.996150 3.645458 4.881688 2.464548 3.726323 3.139883 0.000000 3.229687 4.993515 4.945427 5.307393 6.599050 2.187591 2.714882 4.141309 3.473415 1.094687 2.752874 6.243779 5.802820 7.145251 6.865464 6.270891 8.938512 8.437383 8.206591 10.386068 11.100528 11.216115 12.470075 12.572592 13.157493 2.402149 4.336267 3.707982 4.338118 3.803640 1.771018 0.000000 2.610883 4.627926 5.153958 5.905779 6.733696 2.189993 2.758805 4.240418 2.761851 1.092185 3.470480 5.940377 5.736710 6.551688 6.876111 6.756491 8.660113 7.904489 8.176479 10.116582 10.708957 11.076352 12.098678 12.424788 12.900230 3.029350 4.745977 3.033180 3.791679 2.602807 1.768985 1.771599 0.000000 4.634914 4.668650 5.371197 5.741788 7.498464 2.166671 3.474938 4.090599 2.786537 2.677011 1.093503 5.434399 6.541842 6.248444 5.826570 7.012202 7.594355 7.271121 6.915642 8.883091 9.414673 9.793499 10.704780 11.038483 11.461019 3.668379 3.669118 2.589135 3.129854 3.795418 2.443447 3.005755 3.695706 0.000000 4.212553 3.377959 4.099384 4.490998 6.277040 2.197959 2.878546 2.812668 2.731527 3.473296 1.093068 3.913012 5.324589 4.880042 4.115429 5.787153 5.982855 5.818940 5.199263 7.278935 7.935826 8.110730 9.226784 9.376746 9.886576 3.229382 2.137469 3.072679 2.511735 3.750084 3.709285 3.793081 4.340803 1.762321 0.000000 4.049111 4.279078 4.192631 4.267177 6.194385 2.189613 2.708876 3.235916 3.477790 2.802651 1.094691 5.129033 5.443060 6.240865 5.302731 5.526338 7.453433 7.301547 6.525558 8.795603 9.567166 9.512149 10.863836 10.814589 11.440969 2.452397 2.740785 3.784596 3.745939 4.343838 3.153974 2.605737 3.806273 1.769414 1.773661 0.000000 0.966141 2.433869 3.276498 4.478365 4.622547 2.718232 1.965209 2.624191 2.761708 3.305517 4.113783 3.745734 3.413897 4.253673 4.867477 5.081453 6.467893 5.637352 6.112850 7.930592 8.632583 8.822283 10.015745 10.179852 10.725294 2.824885 3.603906 3.753511 3.103428 2.214636 4.194163 3.863633 2.901380 4.863564 4.371305 4.559853 0.000000 3.058541 2.690620 2.131831 3.239034 2.154543 4.924002 3.531101 2.862864 5.186569 5.838507 5.791999 3.283563 1.077114 3.973508 3.894574 3.158515 5.466270 5.017184 4.957104 6.806921 7.836039 7.304131 9.103264 8.650216 9.472226 3.954116 3.798794 6.279555 4.989854 4.921386 6.829118 6.049794 5.659493 6.805670 5.649434 5.936554 2.996126 0.000000 4.605144 2.527306 4.661077 5.908473 5.914205 4.952390 4.661261 3.932525 4.037804 6.203150 5.672016 2.143203 4.689426 1.083483 3.393226 6.490226 3.419709 2.156403 3.859522 4.672711 5.071010 5.822640 6.423307 7.032156 7.296291 5.683816 4.424361 4.813026 3.271534 3.806063 6.718045 6.977934 6.132604 6.301127 5.163589 6.447612 3.824456 4.049706 0.000000 4.984385 2.757257 2.700500 2.984690 4.120463 4.861373 4.128104 2.622255 5.137771 6.308666 4.631859 2.167287 3.489700 3.408861 1.081147 3.799276 3.409684 3.869818 2.140048 4.652947 5.809776 5.037477 7.012944 6.387374 7.267032 4.482099 2.179175 5.991249 4.410682 5.632312 6.984658 6.505752 6.778020 5.568279 3.833090 4.766953 5.001724 3.955058 4.298705 0.000000 5.532093 5.420137 3.130526 2.099953 2.153806 6.597285 5.199619 4.491132 7.603361 7.356004 6.683665 5.770046 3.144167 6.996134 5.327281 1.078792 7.427321 7.724271 6.266761 8.547415 9.868040 8.498006 10.963031 9.748241 10.916069 4.711870 4.629767 8.572264 7.456272 7.819021 8.342216 6.960936 7.606378 7.743304 6.553776 6.152185 6.109463 4.171634 7.528029 4.529511 0.000000 6.946514 4.477100 6.283529 7.314228 7.268121 7.077073 6.813826 5.758478 6.164407 8.453449 7.450241 3.384715 6.272304 2.133796 3.872416 7.793554 2.160566 1.083718 3.389751 2.734354 2.786906 4.001119 4.053216 4.967452 4.995567 7.755310 5.949399 6.786709 5.203249 6.123181 8.888389 9.196743 8.508269 8.026170 6.681816 8.201620 6.238348 5.748547 2.469225 4.953366 8.709268 0.000000 7.175615 4.584742 4.982451 5.222070 5.891963 6.977436 6.428618 4.927029 6.900403 8.494629 6.653360 3.378487 5.419657 3.859624 2.134497 5.735360 2.155129 3.389879 1.083678 2.727309 3.994786 2.778235 4.959725 4.044016 4.986668 6.890665 4.501539 7.631528 5.951889 7.366593 9.053501 8.807180 8.950221 7.424629 5.677209 6.919758 6.995595 5.669788 4.942929 2.435350 6.289564 4.296902 0.000000 8.858389 6.217343 7.921369 8.741231 9.026610 8.501018 8.455290 7.317056 7.583419 9.945377 8.514272 4.978539 8.127009 4.041686 4.965852 9.325247 2.725361 2.780938 3.989736 2.158032 1.084092 3.396488 2.144685 3.867699 3.396287 9.336757 7.196081 8.002860 6.524140 7.778754 10.227720 10.677610 10.179364 8.940528 7.582817 9.268160 8.222826 7.787128 4.562630 5.940976 10.135395 2.339639 4.476049 0.000000 8.865707 6.274521 6.683261 6.974639 7.023982 9.026263 8.363201 6.849600 8.791011 10.534010 8.875626 4.971629 6.724741 4.952823 4.038870 7.143256 2.723758 3.991858 2.775987 2.157549 3.396108 1.084009 3.867437 2.144900 3.396360 8.879564 6.632039 9.551992 7.811031 9.082221 11.133736 10.897561 10.859830 9.653632 7.920804 9.180454 8.569125 6.790272 5.942639 4.521590 7.605400 4.479938 2.331014 4.298869 0.000000 11.257355 8.576949 10.083843 10.776675 10.976094 10.911021 10.834865 9.614766 10.023881 12.373390 10.818390 7.274582 10.226530 6.405331 7.027893 11.256057 4.660210 5.059079 5.812526 3.411725 2.147359 3.868031 1.084461 3.394946 2.154159 11.669653 9.423748 10.403249 8.956681 10.237254 12.637254 13.079494 12.634054 11.219180 9.833985 11.522537 10.637009 9.924513 6.945790 7.910039 11.958125 4.554829 5.943269 2.461104 4.951889 0.000000 11.265150 8.619263 9.144635 9.400144 9.404679 11.321135 10.761858 9.262768 10.962740 12.847751 11.097517 7.270428 9.157173 7.018894 6.404519 9.529587 4.659801 5.816797 5.054296 3.411873 3.868211 2.147411 3.394898 1.084460 2.154150 11.305206 8.996041 11.632315 9.929627 11.258997 13.376078 13.255723 13.187078 11.786393 10.088443 11.444276 10.909890 9.170626 7.925269 6.904067 9.907287 5.950520 4.545925 4.952150 2.461747 4.295148 0.000000 12.305473 9.577896 10.607258 11.068118 11.152460 12.142112 11.832003 10.438035 11.498543 13.662813 11.948110 8.200551 10.672113 7.600316 7.604190 11.359197 5.388015 6.233468 6.228318 3.903462 3.402417 3.402263 2.156253 2.156237 1.084124 12.528326 10.184624 12.010863 10.420791 11.762574 14.048033 14.228166 13.974428 12.480056 10.917266 12.478415 11.803091 10.518570 8.339270 8.307991 11.879386 5.992460 5.983288 4.290850 4.290998 2.486129 2.485994 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4081097 0.1025760 0.0888668 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= 1.28D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.04D-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= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03303039931 -1091.03303040 1 1.086282122276e+03 -6.789016381577e+03 2.486149738269e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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 4.5922 269.99 0.7345 0.000 90 91 0.69769 -1090.86427085 2 Singlet-A 4.6908 264.31 0.0171 0.000 88 91 0.22475 89 91 0.13875 90 92 0.64036 3 Singlet-A 4.8549 255.38 0.0071 0.000 88 91 0.17244 89 91 -0.31562 90 93 0.58744 4 Singlet-A 5.1392 241.25 0.0002 0.000 90 93 -0.10183 90 94 0.68576 5 Singlet-A 5.4698 226.67 0.0476 0.000 87 93 -0.20702 89 91 0.53165 90 92 -0.13040 90 93 0.29970 90 95 0.19402 6 Singlet-A 5.5782 222.27 0.0075 0.000 88 91 -0.29439 89 91 -0.14090 90 92 0.13433 90 95 0.54466 90 96 -0.22838 7 Singlet-A 5.6646 218.87 0.0893 0.000 87 92 -0.22757 88 91 0.50862 90 92 -0.16795 90 93 -0.18466 90 95 0.30282 8 Singlet-A 5.7105 217.12 0.0052 0.000 87 91 0.51470 89 92 -0.11112 90 97 -0.44602 9 Singlet-A 5.8063 213.53 0.0231 0.000 88 92 -0.10354 89 92 0.66234 89 93 0.11968 90 97 -0.15505 10 Singlet-A 5.8579 211.65 0.0027 0.000 90 95 0.21391 90 96 0.63911 90 100 -0.10197 PT38551.700S Sun Jul 4 11:34:23 2021 GINC-CADMIO PAULAPLA 04-Jul-2021 0 Electronicspectrum bitertanol_RS CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0330304 RMSD=3.204e-09 PG=C01 [X(C20H23N3O2)] 0 4.0206685209 0.22284167 1.3303360609 0 1.3616334543 0.4033335235 0.6028751257 0 2.2543838691 -1.6676332458 -0.0195129194 0 2.511057256 -2.5657857911 -1.0073918939 0 2.1927915425 -3.6193386567 0.9683583546 0 3.8798140966 1.8128704878 -0.5897389647 0 3.6623384206 0.3701915742 -0.0452227826 0 2.2606177094 -0.2201505882 -0.2828010439 0 3.0288696833 2.8675169802 0.1389489367 0 5.3709167083 2.1500110994 -0.3968295871 0 3.5576585042 1.845620943 -2.0948132816 0 0.0000609778 0.3259853396 0.381615999 0 2.072842108 -2.3084238554 1.1467430713 0 -0.7865456031 1.0644853728 1.267012219 0 -0.5976698677 -0.4228008736 -0.6307154114 0 2.464307739 -3.7187093646 -0.3626465885 0 -2.8004824903 0.3165880776 0.1222654202 0 -2.1683525975 1.0580422264 1.1351382647 0 -1.9871223363 -0.4170788218 -0.7505609193 0 -4.2785364033 0.3090591036 -0.0162949059 0 -5.0329246254 1.4675942868 0.231425683 0 -4.9610511775 -0.8572031051 -0.3994872905 0 -6.420377807 1.4597922115 0.1008827244 0 -6.3482025661 -0.8640008801 -0.532245459 0 -7.0852605891 0.2943021642 -0.2822765978 0 4.3491287298 -0.2816270624 -0.5911678152 0 1.9692617797 -0.0977587952 -1.3250055218 0 3.3009838194 3.863206059 -0.2234991837 0 1.9622212579 2.7221730648 -0.0379727112 0 3.2020476774 2.8550751889 1.2192687886 0 5.5843673453 3.1414459163 -0.8059245124 0 6.008334182 1.4252835154 -0.9133653532 0 5.6454279106 2.1536201232 0.6602886418 0 3.8721049381 2.804429132 -2.5161901502 0 2.4872602311 1.7385007089 -2.2886467849 0 4.0860648288 1.0518515308 -2.632461997 0 3.412658389 0.747819397 1.8671323733 0 1.8483719905 -1.7995268459 2.0691378821 0 -0.3037154138 1.6309866834 2.0543415686 0 -0.012294035 -1.0045230521 -1.3291523185 0 2.625132773 -4.6580163072 -0.8682444537 0 -2.7637645258 1.6242562246 1.8417718114 0 -2.4372447464 -0.9890313288 -1.5534420345 0 -4.530165368 2.3866434015 0.5104180783 0 -4.4047369091 -1.7703525293 -0.5776665436 0 -6.9814083776 2.3681506462 0.2911046614 0 -6.8542063184 -1.7780118436 -0.8231016177 0 -8.1645088136 0.2886742442 -0.3848297462 Gaussian 16 4-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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF3/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bitertanol_RS CONF3 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 2125.5940528729 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 -0.0526347353 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.762652 0.000000 2.918176 2.339503 0.000000 3.939586 3.567885 1.359582 0.000000 4.270189 4.123869 2.188341 2.261605 0.000000 2.496942 3.122556 3.883438 4.606578 5.897678 0.000000 1.429082 2.390475 2.477040 3.297147 4.370728 1.557278 0.000000 2.428216 1.407596 1.471246 2.467743 3.622772 2.617094 1.539405 0.000000 3.065514 3.011163 4.603534 5.577007 6.592893 1.538627 2.582990 3.209638 0.000000 2.918947 4.486050 4.942626 5.548903 6.726783 1.540865 2.492112 3.912113 2.507401 0.000000 3.818303 3.765666 4.283498 4.662442 6.411838 1.539515 2.527582 3.038604 2.512684 2.502740 0.000000 4.132311 1.381600 3.036016 4.073915 4.551694 4.266948 3.687333 2.418642 3.961307 5.725307 4.593310 0.000000 3.199225 2.855738 1.343028 2.213270 1.328423 4.823441 3.335006 2.537665 5.359105 5.756523 5.474345 3.438307 0.000000 4.880746 2.343688 4.285659 5.406105 5.559123 5.077649 4.690050 3.652043 4.368162 6.470014 5.548347 1.395729 4.423469 0.000000 5.058817 2.458274 3.171338 3.794529 4.534486 5.004775 4.372563 2.886506 4.956850 6.503698 4.955409 1.393836 3.721098 2.418484 0.000000 4.563362 4.374855 2.090149 1.321785 1.362046 5.714333 4.272604 3.505393 6.629382 6.549154 5.929384 4.794371 2.102477 6.008559 4.506726 0.000000 6.927938 4.190671 5.432210 6.147899 6.414061 6.882745 6.465213 5.105576 6.363086 8.390630 6.905023 2.812542 5.629346 2.434284 2.442552 6.651074 0.000000 6.248171 3.629428 5.321947 6.294398 6.397287 6.334452 5.988602 4.822873 5.592648 7.770451 6.621183 2.409506 5.414883 1.388100 2.788939 6.820723 1.405437 0.000000 6.390085 3.703921 4.482041 4.991645 5.539028 6.278494 5.747495 4.277952 6.061351 7.801014 6.137705 2.404759 4.864181 2.776152 1.394623 5.555760 1.400588 2.400976 0.000000 8.408190 5.674837 6.825421 7.439462 7.634130 8.315586 7.941163 6.565944 7.743900 9.830862 8.251498 4.297094 6.967344 3.796254 3.802882 7.861859 1.484553 2.517866 2.513365 0.000000 9.204595 6.493150 7.937096 8.643754 8.867408 8.957145 8.768605 7.503910 8.182962 10.445109 8.907997 5.163020 8.098644 4.389382 4.897792 9.135599 2.514066 3.031535 3.713920 1.404518 0.000000 9.210324 6.524571 7.270741 7.689032 7.789599 9.237228 8.717502 7.250652 8.831890 10.760711 9.096582 5.159718 7.346600 4.888415 4.391044 7.957734 2.513577 3.717850 3.026750 1.404575 2.409958 0.000000 10.585700 7.869422 9.222081 9.859213 10.036771 10.329355 10.142472 8.850373 9.553607 11.821960 10.224048 6.525823 9.350297 5.766818 6.163061 10.294143 3.796184 4.394406 4.888901 2.434215 1.393603 2.783608 0.000000 10.590747 7.895328 8.655242 9.033732 9.099026 10.572666 10.098087 8.636466 10.114554 12.101255 10.387962 6.523163 8.707431 6.155357 5.768274 9.264905 3.795852 4.893420 4.389353 2.434295 2.783790 1.393506 2.409580 0.000000 11.222624 8.493845 9.547104 10.039682 10.147065 11.073999 10.750481 9.360027 10.444831 12.594171 10.907044 7.116427 9.627415 6.532020 6.536397 10.358812 4.303891 5.173814 5.168788 2.819338 2.419212 2.419084 1.395438 1.395495 0.000000 2.013592 3.289383 2.575997 2.961272 4.268750 2.146434 1.092980 2.112048 3.491885 2.644746 2.722601 4.497765 3.508521 5.624945 4.948971 3.926615 7.209978 6.874039 6.339703 8.666948 9.579111 9.329924 10.931320 10.713334 11.453051 0.000000 3.370741 2.082554 2.061580 2.546680 4.208445 2.800238 2.173322 1.089063 3.472577 4.181535 2.625325 2.640051 3.317727 3.957757 2.678960 3.779218 5.001673 4.950559 4.010602 6.396343 7.341895 7.032964 8.651311 8.390221 9.122794 2.497217 0.000000 4.023009 4.051505 5.632687 6.524600 7.657486 2.161724 3.516178 4.214224 1.093989 2.692527 2.763756 4.875878 6.440102 5.173235 5.808199 7.629209 7.065829 6.295116 6.823687 8.374009 8.683314 9.517061 10.019306 10.749354 10.982468 4.291087 4.321579 0.000000 3.515129 2.479598 4.399557 5.404027 6.425001 2.192815 2.902114 2.967533 1.090947 3.474961 2.746699 3.125355 5.169400 3.465059 4.098201 6.468576 5.338152 4.605123 5.095096 6.691087 7.111864 7.802200 8.478258 9.064662 9.370761 3.876360 3.099761 1.768802 0.000000 2.758828 3.126996 4.784092 5.900951 6.557407 2.195010 2.825854 3.549580 1.094183 2.795153 3.482614 4.165414 5.286028 4.372341 5.348342 6.801570 6.608911 5.663709 6.443191 7.997997 8.409263 9.112495 9.787169 10.397433 10.707049 3.798997 4.088071 1.762866 1.770731 0.000000 3.940433 5.226228 5.902074 6.485238 7.769110 2.171946 3.457270 4.756186 2.738319 1.093555 2.729092 6.365654 6.770879 7.014226 7.138077 7.549371 8.896464 8.259114 8.366219 10.291880 10.798369 11.285399 12.155828 12.589866 12.996150 3.645458 4.881688 2.464548 3.726323 3.139883 0.000000 3.229687 4.993515 4.945427 5.307393 6.599050 2.187591 2.714882 4.141309 3.473415 1.094687 2.752874 6.243779 5.802820 7.145251 6.865464 6.270891 8.938512 8.437383 8.206591 10.386068 11.100528 11.216115 12.470075 12.572592 13.157493 2.402149 4.336267 3.707982 4.338118 3.803640 1.771018 0.000000 2.610883 4.627926 5.153958 5.905779 6.733696 2.189993 2.758805 4.240418 2.761851 1.092185 3.470480 5.940377 5.736710 6.551688 6.876111 6.756491 8.660113 7.904489 8.176479 10.116582 10.708957 11.076352 12.098678 12.424788 12.900230 3.029350 4.745977 3.033180 3.791679 2.602807 1.768985 1.771599 0.000000 4.634914 4.668650 5.371197 5.741788 7.498464 2.166671 3.474938 4.090599 2.786537 2.677011 1.093503 5.434399 6.541842 6.248444 5.826570 7.012202 7.594355 7.271121 6.915642 8.883091 9.414673 9.793499 10.704780 11.038483 11.461019 3.668379 3.669118 2.589135 3.129854 3.795418 2.443447 3.005755 3.695706 0.000000 4.212553 3.377959 4.099384 4.490998 6.277040 2.197959 2.878546 2.812668 2.731527 3.473296 1.093068 3.913012 5.324589 4.880042 4.115429 5.787153 5.982855 5.818940 5.199263 7.278935 7.935826 8.110730 9.226784 9.376746 9.886576 3.229382 2.137469 3.072679 2.511735 3.750084 3.709285 3.793081 4.340803 1.762321 0.000000 4.049111 4.279078 4.192631 4.267177 6.194385 2.189613 2.708876 3.235916 3.477790 2.802651 1.094691 5.129033 5.443060 6.240865 5.302731 5.526338 7.453433 7.301547 6.525558 8.795603 9.567166 9.512149 10.863836 10.814589 11.440969 2.452397 2.740785 3.784596 3.745939 4.343838 3.153974 2.605737 3.806273 1.769414 1.773661 0.000000 0.966141 2.433869 3.276498 4.478365 4.622547 2.718232 1.965209 2.624191 2.761708 3.305517 4.113783 3.745734 3.413897 4.253673 4.867477 5.081453 6.467893 5.637352 6.112850 7.930592 8.632583 8.822283 10.015745 10.179852 10.725294 2.824885 3.603906 3.753511 3.103428 2.214636 4.194163 3.863633 2.901380 4.863564 4.371305 4.559853 0.000000 3.058541 2.690620 2.131831 3.239034 2.154543 4.924002 3.531101 2.862864 5.186569 5.838507 5.791999 3.283563 1.077114 3.973508 3.894574 3.158515 5.466270 5.017184 4.957104 6.806921 7.836039 7.304131 9.103264 8.650216 9.472226 3.954116 3.798794 6.279555 4.989854 4.921386 6.829118 6.049794 5.659493 6.805670 5.649434 5.936554 2.996126 0.000000 4.605144 2.527306 4.661077 5.908473 5.914205 4.952390 4.661261 3.932525 4.037804 6.203150 5.672016 2.143203 4.689426 1.083483 3.393226 6.490226 3.419709 2.156403 3.859522 4.672711 5.071010 5.822640 6.423307 7.032156 7.296291 5.683816 4.424361 4.813026 3.271534 3.806063 6.718045 6.977934 6.132604 6.301127 5.163589 6.447612 3.824456 4.049706 0.000000 4.984385 2.757257 2.700500 2.984690 4.120463 4.861373 4.128104 2.622255 5.137771 6.308666 4.631859 2.167287 3.489700 3.408861 1.081147 3.799276 3.409684 3.869818 2.140048 4.652947 5.809776 5.037477 7.012944 6.387374 7.267032 4.482099 2.179175 5.991249 4.410682 5.632312 6.984658 6.505752 6.778020 5.568279 3.833090 4.766953 5.001724 3.955058 4.298705 0.000000 5.532093 5.420137 3.130526 2.099953 2.153806 6.597285 5.199619 4.491132 7.603361 7.356004 6.683665 5.770046 3.144167 6.996134 5.327281 1.078792 7.427321 7.724271 6.266761 8.547415 9.868040 8.498006 10.963031 9.748241 10.916069 4.711870 4.629767 8.572264 7.456272 7.819021 8.342216 6.960936 7.606378 7.743304 6.553776 6.152185 6.109463 4.171634 7.528029 4.529511 0.000000 6.946514 4.477100 6.283529 7.314228 7.268121 7.077073 6.813826 5.758478 6.164407 8.453449 7.450241 3.384715 6.272304 2.133796 3.872416 7.793554 2.160566 1.083718 3.389751 2.734354 2.786906 4.001119 4.053216 4.967452 4.995567 7.755310 5.949399 6.786709 5.203249 6.123181 8.888389 9.196743 8.508269 8.026170 6.681816 8.201620 6.238348 5.748547 2.469225 4.953366 8.709268 0.000000 7.175615 4.584742 4.982451 5.222070 5.891963 6.977436 6.428618 4.927029 6.900403 8.494629 6.653360 3.378487 5.419657 3.859624 2.134497 5.735360 2.155129 3.389879 1.083678 2.727309 3.994786 2.778235 4.959725 4.044016 4.986668 6.890665 4.501539 7.631528 5.951889 7.366593 9.053501 8.807180 8.950221 7.424629 5.677209 6.919758 6.995595 5.669788 4.942929 2.435350 6.289564 4.296902 0.000000 8.858389 6.217343 7.921369 8.741231 9.026610 8.501018 8.455290 7.317056 7.583419 9.945377 8.514272 4.978539 8.127009 4.041686 4.965852 9.325247 2.725361 2.780938 3.989736 2.158032 1.084092 3.396488 2.144685 3.867699 3.396287 9.336757 7.196081 8.002860 6.524140 7.778754 10.227720 10.677610 10.179364 8.940528 7.582817 9.268160 8.222826 7.787128 4.562630 5.940976 10.135395 2.339639 4.476049 0.000000 8.865707 6.274521 6.683261 6.974639 7.023982 9.026263 8.363201 6.849600 8.791011 10.534010 8.875626 4.971629 6.724741 4.952823 4.038870 7.143256 2.723758 3.991858 2.775987 2.157549 3.396108 1.084009 3.867437 2.144900 3.396360 8.879564 6.632039 9.551992 7.811031 9.082221 11.133736 10.897561 10.859830 9.653632 7.920804 9.180454 8.569125 6.790272 5.942639 4.521590 7.605400 4.479938 2.331014 4.298869 0.000000 11.257355 8.576949 10.083843 10.776675 10.976094 10.911021 10.834865 9.614766 10.023881 12.373390 10.818390 7.274582 10.226530 6.405331 7.027893 11.256057 4.660210 5.059079 5.812526 3.411725 2.147359 3.868031 1.084461 3.394946 2.154159 11.669653 9.423748 10.403249 8.956681 10.237254 12.637254 13.079494 12.634054 11.219180 9.833985 11.522537 10.637009 9.924513 6.945790 7.910039 11.958125 4.554829 5.943269 2.461104 4.951889 0.000000 11.265150 8.619263 9.144635 9.400144 9.404679 11.321135 10.761858 9.262768 10.962740 12.847751 11.097517 7.270428 9.157173 7.018894 6.404519 9.529587 4.659801 5.816797 5.054296 3.411873 3.868211 2.147411 3.394898 1.084460 2.154150 11.305206 8.996041 11.632315 9.929627 11.258997 13.376078 13.255723 13.187078 11.786393 10.088443 11.444276 10.909890 9.170626 7.925269 6.904067 9.907287 5.950520 4.545925 4.952150 2.461747 4.295148 0.000000 12.305473 9.577896 10.607258 11.068118 11.152460 12.142112 11.832003 10.438035 11.498543 13.662813 11.948110 8.200551 10.672113 7.600316 7.604190 11.359197 5.388015 6.233468 6.228318 3.903462 3.402417 3.402263 2.156253 2.156237 1.084124 12.528326 10.184624 12.010863 10.420791 11.762574 14.048033 14.228166 13.974428 12.480056 10.917266 12.478415 11.803091 10.518570 8.339270 8.307991 11.879386 5.992460 5.983288 4.290850 4.290998 2.486129 2.485994 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4081097 0.1025760 0.0888668 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= 1.08D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 8.91D-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= 1282 1282 1282 1282 1282 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03963721852 -1091.10578748222 -0.066150263708 -1091.10584821804 -0.000060735814 -1091.10606402846 -0.000215810427 -1091.10608188819 -0.000017859723 -1091.10608670536 -0.000004817177 -1091.10608686982 -0.000000164459 -1091.10608690632 -0.000000036498 -1091.10608690771 -0.000000001391 -1091.10608690784 -0.000000000128 -1091.10608690775 0.000000000093 -1091.10608690756 0.000000000188 -1091.10608691 12 1.085938647623e+03 -6.789082605824e+03 2.486486380661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1836679504 LenY= 1834903948 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. PT38434.400S Sun Jul 4 12:54:34 2021 GINC-CADMIO PAULAPLA 04-Jul-2021 0 Single Point bitertanol_RS CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1060869 RMSD=1.939e-09 Dipole=-0.623454,1.9920764,-0.5612939 Quadrupole=1.6664908,-2.9347197,1.2682289,8.9134631,-4.6302459,8.863713 PG=C01 [X(C20H23N3O2)] 0 4.0206685209 0.22284167 1.3303360609 0 1.3616334543 0.4033335235 0.6028751257 0 2.2543838691 -1.6676332458 -0.0195129194 0 2.511057256 -2.5657857911 -1.0073918939 0 2.1927915425 -3.6193386567 0.9683583546 0 3.8798140966 1.8128704878 -0.5897389647 0 3.6623384206 0.3701915742 -0.0452227826 0 2.2606177094 -0.2201505882 -0.2828010439 0 3.0288696833 2.8675169802 0.1389489367 0 5.3709167083 2.1500110994 -0.3968295871 0 3.5576585042 1.845620943 -2.0948132816 0 0.0000609778 0.3259853396 0.381615999 0 2.072842108 -2.3084238554 1.1467430713 0 -0.7865456031 1.0644853728 1.267012219 0 -0.5976698677 -0.4228008736 -0.6307154114 0 2.464307739 -3.7187093646 -0.3626465885 0 -2.8004824903 0.3165880776 0.1222654202 0 -2.1683525975 1.0580422264 1.1351382647 0 -1.9871223363 -0.4170788218 -0.7505609193 0 -4.2785364033 0.3090591036 -0.0162949059 0 -5.0329246254 1.4675942868 0.231425683 0 -4.9610511775 -0.8572031051 -0.3994872905 0 -6.420377807 1.4597922115 0.1008827244 0 -6.3482025661 -0.8640008801 -0.532245459 0 -7.0852605891 0.2943021642 -0.2822765978 0 4.3491287298 -0.2816270624 -0.5911678152 0 1.9692617797 -0.0977587952 -1.3250055218 0 3.3009838194 3.863206059 -0.2234991837 0 1.9622212579 2.7221730648 -0.0379727112 0 3.2020476774 2.8550751889 1.2192687886 0 5.5843673453 3.1414459163 -0.8059245124 0 6.008334182 1.4252835154 -0.9133653532 0 5.6454279106 2.1536201232 0.6602886418 0 3.8721049381 2.804429132 -2.5161901502 0 2.4872602311 1.7385007089 -2.2886467849 0 4.0860648288 1.0518515308 -2.632461997 0 3.412658389 0.747819397 1.8671323733 0 1.8483719905 -1.7995268459 2.0691378821 0 -0.3037154138 1.6309866834 2.0543415686 0 -0.012294035 -1.0045230521 -1.3291523185 0 2.625132773 -4.6580163072 -0.8682444537 0 -2.7637645258 1.6242562246 1.8417718114 0 -2.4372447464 -0.9890313288 -1.5534420345 0 -4.530165368 2.3866434015 0.5104180783 0 -4.4047369091 -1.7703525293 -0.5776665436 0 -6.9814083776 2.3681506462 0.2911046614 0 -6.8542063184 -1.7780118436 -0.8231016177 0 -8.1645088136 0.2886742442 -0.3848297462