Gaussian 16 GINC-BELVIS5 APULGAR Optimization cafenstrole CONF88 water EM64L-G16RevC.01 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 93 93 668 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C16H22N4O3S)] C1[X(C16H22N4O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 328.26119999999975 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;6;7;8;2;3;4;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3137,2.0728,.3304;2.0641,2.469,1.516;1.144,3.0751,-.7141;-4.3371,.2871,.6885;-2.9177,-1.4329,.2495;-2.1222,.6833,.912;-.9638,.6783,.2581;-.9676,2.2684,1.8483;1.9447,.5397,-.3095;2.1458,.3515,-1.6877;2.2186,-.48,.6258;2.978,-1.89,-1.2035;2.67,-.8735,-2.0934;2.7303,-1.6766,.1467;-.3192,1.6278,.8651;1.8332,1.3374,-2.78;1.9858,-.3875,2.1092;-4.0142,-2.25,-.2815;-1.6305,-2.1094,.4296;-3.2207,-.188,.601;3.564,-3.1822,-1.6767;-2.1174,1.649,1.847;-4.4265,-1.865,-1.6897;-.8965,-2.3812,-.8681;2.8345,-1.0353,-3.152;2.9362,-2.4707,.8547;-3.6677,-3.2819,-.2702;-4.8659,-2.2033,.3983;-1.0036,-1.5512,1.1192;-1.8508,-3.0534,.9307;2.4387,2.239,-2.7163;2.04,.8748,-3.7428;.7864,1.6364,-2.7809;2.0774,-1.3793,2.5467;2.7176,.2527,2.5982;.996,-.0181,2.3754;3.3998,-3.3315,-2.7427;4.6419,-3.1989,-1.5042;3.1409,-4.0309,-1.1399;-2.9487,1.844,2.5055;-3.5896,-1.9461,-2.3834;-5.2115,-2.5399,-2.0318;-4.8189,-.8503,-1.7437;-.6326,-1.4596,-1.3839;.0223,-2.9268,-.6521;-1.4902,-2.997,-1.5448; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4393077/Gau-3455.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4393077/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/cafenstrole #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 cafenstrole CONF88 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 32 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 2 2 2 2 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 -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 1 1 1 1 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 14 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 23 23 23 24 24 24 2 3 9 15 20 18 19 20 7 20 22 15 15 22 10 11 13 16 14 17 13 14 21 25 26 31 32 33 34 35 36 23 27 28 24 29 30 37 38 39 40 41 42 43 44 45 46 1.458 1.4575 1.777 1.7749 1.2164 1.4669 1.4652 1.3286 1.3302 1.4362 1.3442 1.2982 1.3408 1.3061 1.4055 1.4105 1.3928 1.5042 1.3868 1.5044 1.3857 1.3892 1.4957 1.0834 1.0835 1.0879 1.0881 1.0887 1.0879 1.0883 1.0895 1.517 1.0885 1.0907 1.5155 1.0863 1.0913 1.0888 1.0917 1.0897 1.0783 1.09 1.0902 1.0893 1.0886 1.0902 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 18 18 19 7 7 20 6 15 1 1 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 1 1 7 10 10 10 31 31 32 11 11 11 34 34 35 5 5 5 23 23 27 5 5 5 24 24 29 4 4 5 12 12 12 37 37 38 6 6 8 18 18 18 41 41 42 19 19 19 44 44 45 1 1 1 1 1 1 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 9 15 9 15 15 19 20 20 20 22 22 15 22 10 11 11 13 16 16 14 17 17 14 21 21 12 25 25 12 26 26 7 8 8 31 32 33 32 33 33 34 35 36 35 36 36 23 27 28 27 28 28 24 29 30 29 30 30 5 6 6 37 38 39 38 39 39 8 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.1141 110.1518 107.2585 112.1214 106.3294 102.6423 116.3594 116.5657 126.899 123.8754 109.9708 126.0981 101.5297 101.4447 121.2934 116.9948 121.7081 117.2091 126.4803 116.3048 117.8018 125.3977 116.7959 118.158 121.1729 120.6689 122.8035 118.2381 118.9567 122.2804 118.4687 119.2498 119.9566 123.0963 116.8828 112.6445 108.9323 112.3643 107.3572 107.9103 107.3845 109.1134 112.0376 113.7291 107.3924 106.6973 107.5542 113.4443 106.6399 109.5219 109.6769 110.8209 106.4186 113.7675 110.3524 106.1694 110.868 109.6235 105.6349 126.4628 116.7088 116.8283 111.6632 110.4891 111.398 107.5492 108.4796 107.0709 110.1521 123.5038 126.3247 111.2947 109.2604 112.3528 107.8873 108.3174 107.5625 111.7939 109.1671 111.6486 108.2599 108.4199 107.3994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 15 15 2 2 3 3 9 9 19 19 19 20 20 20 18 18 18 20 20 20 18 18 19 19 20 22 7 7 22 22 7 7 20 20 6 6 22 22 15 15 1 1 11 11 1 1 10 10 9 9 16 16 9 9 9 13 13 13 9 9 17 17 9 9 9 14 14 14 14 14 21 21 13 13 21 21 13 13 13 14 14 14 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 7 7 20 20 20 20 22 22 22 22 15 15 15 15 22 22 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 13 13 13 13 14 14 14 14 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 10 11 10 11 10 11 7 8 7 8 7 8 23 27 28 23 27 28 24 29 30 24 29 30 4 6 4 6 15 15 4 5 4 5 8 40 8 40 1 8 1 7 6 40 13 16 13 16 14 17 14 17 12 25 12 25 31 32 33 31 32 33 12 26 12 26 34 35 36 34 35 36 10 25 10 25 11 26 11 26 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -136.4261 44.2692 -4.1091 176.5863 109.6078 -69.6968 -146.0498 36.9586 87.9114 -89.0802 -29.9843 153.0241 -110.912 9.9293 124.6985 73.5709 -165.5878 -50.8186 73.9455 -160.7092 -46.7023 -111.0697 14.2756 128.2825 10.0908 -170.0709 -164.885 14.9533 178.8125 1.3839 -142.1346 38.011 34.874 -144.9804 -1.3689 -179.8597 -178.7267 2.7825 -178.2072 -1.0327 177.3303 0.2525 0.6695 179.1076 178.7049 -2.2087 -2.0234 177.063 -179.066 1.7405 1.6324 -177.5611 0.6587 -179.8235 -178.5219 0.9959 64.6576 -176.3414 -57.4802 -116.2488 2.7523 121.6134 0.1701 -179.4495 179.4336 -0.186 167.6757 -73.5366 48.6966 -11.5251 107.2627 -130.5042 1.0424 -178.4721 -178.8217 1.6637 -1.4718 178.145 178.3931 -1.9902 -18.7943 100.8605 -140.2577 161.3449 -79.0003 39.8815 58.5013 177.5396 -63.1666 -60.6129 58.4254 177.7192 -177.8158 -58.7775 60.5163 62.9985 -177.2502 -58.6583 -62.0719 57.6794 176.2713 -178.312 -58.5608 60.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 692 A 668 A 1054 692 2438.9633527442 46 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= 668 RedAO= T EigKep= 1.10D-06 NBF= 668 NBsUse= 665 1.00D-06 EigRej= 9.73D-07 NBFU= 665 Berny optimization. local minimum Step number 33 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00160 0.00329 0.00347 0.00583 0.00638 0.00768 0.00832 0.00836 0.01036 0.01295 0.01481 0.01564 0.01656 0.01707 0.01780 0.01910 0.02136 0.02186 0.02238 0.02262 0.02417 0.02588 0.02979 0.04151 0.04304 0.04592 0.05199 0.05373 0.05545 0.05615 0.05626 0.05819 0.05836 0.05959 0.06930 0.07032 0.07115 0.07194 0.07334 0.08097 0.09548 0.09709 0.10593 0.11545 0.12917 0.13149 0.14340 0.15251 0.15524 0.15555 0.15766 0.15913 0.15982 0.15991 0.16000 0.16004 0.16006 0.16020 0.16025 0.16042 0.16053 0.16077 0.16096 0.16184 0.16291 0.18833 0.20295 0.21719 0.22300 0.23008 0.23644 0.23848 0.24193 0.24347 0.24907 0.25019 0.25154 0.25437 0.25929 0.26504 0.27703 0.29461 0.30645 0.31031 0.31801 0.32216 0.32529 0.33277 0.33937 0.34606 0.34649 0.34710 0.34742 0.34782 0.34798 0.34815 0.34841 0.34858 0.34903 0.34952 0.34960 0.35011 0.35037 0.35058 0.35088 0.35194 0.35451 0.35575 0.35626 0.35882 0.36126 0.36239 0.37983 0.39346 0.39567 0.42260 0.46020 0.46899 0.48605 0.49375 0.50416 0.52469 0.55272 0.58094 0.62299 0.67457 0.73058 0.82062 0.90225 0.93249 0.96817 -2.23538807e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.78568 2.78336 3.40380 3.40380 2.32090 2.80091 2.80011 2.51977 2.55882 2.74998 2.55928 2.47703 2.55997 2.49483 2.66946 2.67894 2.64345 2.85490 2.63174 2.85575 2.63133 2.63684 2.84178 2.04940 2.04964 2.06085 2.06032 2.06185 2.05971 2.06138 2.06381 2.88265 2.05807 2.06220 2.87942 2.05335 2.06494 2.06270 2.06477 2.07070 2.03744 2.06368 2.06597 2.06368 2.06143 2.06449 2.06437 2.03147 1.92782 1.87282 1.95909 1.86712 1.78538 2.03846 2.03240 2.21074 2.16117 1.91750 2.20320 1.77011 1.77444 2.11155 2.03797 2.13205 2.04125 2.19886 2.04305 2.05002 2.18259 2.05051 2.06545 2.11434 2.10266 2.14230 2.06206 2.07877 2.13515 2.06704 2.08087 2.08857 2.15522 2.03908 1.95240 1.90557 1.94919 1.89159 1.87155 1.89167 1.90923 1.94382 1.96717 1.89358 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0.00031 0.00033 0.00033 0.00033 0.00035 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00004 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 2.78568 2.78336 3.40382 3.40381 2.32090 2.80092 2.80012 2.51977 2.55884 2.74999 2.55927 2.47703 2.55996 2.49483 2.66945 2.67895 2.64347 2.85490 2.63173 2.85575 2.63134 2.63684 2.84177 2.04939 2.04965 2.06085 2.06032 2.06185 2.05971 2.06139 2.06380 2.88265 2.05806 2.06220 2.87941 2.05335 2.06494 2.06269 2.06477 2.07071 2.03744 2.06368 2.06597 2.06368 2.06143 2.06449 2.06437 2.03149 1.92782 1.87280 1.95909 1.86713 1.78538 2.03845 2.03239 2.21075 2.16117 1.91751 2.20320 1.77010 1.77444 2.11157 2.03796 2.13204 2.04125 2.19886 2.04304 2.05002 2.18260 2.05050 2.06545 2.11436 2.10263 2.14229 2.06205 2.07878 2.13516 2.06704 2.08087 2.08856 2.15522 2.03909 1.95240 1.90557 1.94919 1.89159 1.87155 1.89167 1.90923 1.94380 1.96720 1.89358 1.87683 1.87056 1.96652 1.85788 1.89310 1.92989 1.93337 1.87946 1.97973 1.90822 1.84692 1.93580 1.92212 1.86568 2.20991 2.03547 2.03780 1.94715 1.94179 1.91761 1.90034 1.88169 1.87276 1.92339 2.14468 2.21498 1.93621 1.90870 1.94023 1.89285 1.89666 1.88795 1.93937 1.90257 1.94191 1.89028 1.90109 1.88719 -2.40260 0.79873 -0.10400 3.09733 1.89150 -1.19035 -2.51709 0.65247 1.57414 -1.53949 -0.48787 2.68169 -1.90001 0.21816 2.23626 1.29798 -2.86703 -0.84893 1.25596 -2.85682 -0.85309 -1.94859 0.22182 2.22554 0.16626 -2.97341 -2.91256 0.23095 3.11040 0.02062 -2.40897 0.73090 0.67221 -2.47111 -0.01984 3.13839 -3.10807 0.05016 -3.13134 -0.01589 3.11900 0.00464 0.00926 3.13337 -3.09704 0.03625 -0.01846 3.11483 3.09672 -0.03203 0.01563 -3.11312 0.01488 -3.13847 -3.11917 0.01067 1.07079 -3.11879 -1.02711 -2.07911 0.01450 2.10618 -0.00880 -3.13379 3.12094 -0.00405 2.98506 -1.20507 0.89807 -0.14369 1.94937 -2.23068 -0.00861 -3.13835 3.09183 -0.03790 0.00541 3.13027 -3.09533 0.02954 0.36827 2.49425 -1.71760 -2.81535 -0.68937 1.38198 1.05281 3.13987 -1.05981 -1.02388 1.06318 -3.13651 -3.10612 -1.01906 1.06444 1.10504 -3.09621 -1.01655 -1.05034 1.03159 3.11126 -3.11204 -1.03011 1.04956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000657 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.556944e-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 1 1 1 1 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 14 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 23 23 23 24 24 24 2 3 9 15 20 18 19 20 7 20 22 15 15 22 10 11 13 16 14 17 13 14 21 25 26 31 32 33 34 35 36 23 27 28 24 29 30 37 38 39 40 41 42 43 44 45 46 1.4741 1.4729 1.8012 1.8012 1.2282 1.4822 1.4818 1.3334 1.3541 1.4552 1.3543 1.3108 1.3547 1.3202 1.4126 1.4176 1.3989 1.5107 1.3927 1.5112 1.3924 1.3954 1.5038 1.0845 1.0846 1.0906 1.0903 1.0911 1.09 1.0908 1.0921 1.5254 1.0891 1.0913 1.5237 1.0866 1.0927 1.0915 1.0926 1.0958 1.0782 1.0921 1.0933 1.0921 1.0909 1.0925 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 9 18 18 19 7 7 20 6 15 1 1 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 1 1 7 10 10 10 31 31 32 11 11 11 34 34 35 5 5 5 23 23 27 5 5 5 24 24 29 4 4 5 12 12 12 37 37 38 6 6 8 18 18 18 41 41 42 19 19 19 44 44 45 1 1 1 1 1 1 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 9 15 9 15 15 19 20 20 20 22 22 15 22 10 11 11 13 16 16 14 17 17 14 21 21 12 25 25 12 26 26 7 8 8 31 32 33 32 33 33 34 35 36 35 36 36 23 27 28 27 28 28 24 29 30 29 30 30 5 6 6 37 38 39 38 39 39 8 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.3945 110.4558 107.3046 112.2478 106.9783 102.2948 116.7949 116.4481 126.6663 123.826 109.8649 126.2343 101.42 101.668 120.9831 116.7669 122.1573 116.955 125.9855 117.0579 117.4574 125.053 117.4857 118.3416 121.1426 120.4734 122.7446 118.1473 119.1047 122.3353 118.4328 119.2251 119.666 123.4848 116.8308 111.8645 109.1812 111.6801 108.3798 107.232 108.3847 109.3906 111.3727 112.7106 108.494 107.5345 107.176 112.6735 106.4487 108.4667 110.5745 110.7737 107.6852 113.4307 109.3329 105.8211 110.9126 110.1292 106.8955 126.6187 116.6241 116.7571 111.5633 111.2554 109.8722 108.8821 107.8135 107.3005 110.2019 122.881 126.9092 110.9369 109.3605 111.1668 108.452 108.6707 108.1718 111.118 109.0085 111.2634 108.3051 108.9246 108.1282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 15 15 2 2 3 3 9 9 19 19 19 20 20 20 18 18 18 20 20 20 18 18 19 19 20 22 7 7 22 22 7 7 20 20 6 6 22 22 15 15 1 1 11 11 1 1 10 10 9 9 16 16 9 9 9 13 13 13 9 9 17 17 9 9 9 14 14 14 14 14 21 21 13 13 21 21 13 13 13 14 14 14 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 9 9 9 9 9 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 7 7 20 20 20 20 22 22 22 22 15 15 15 15 22 22 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 13 13 13 13 14 14 14 14 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 10 11 10 11 10 11 7 8 7 8 7 8 23 27 28 23 27 28 24 29 30 24 29 30 4 6 4 6 15 15 4 5 4 5 8 40 8 40 1 8 1 7 6 40 13 16 13 16 14 17 14 17 12 25 12 25 31 32 33 31 32 33 12 26 12 26 34 35 36 34 35 36 10 25 10 25 11 26 11 26 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -137.6641 45.7629 -5.9653 177.4616 108.3687 -68.2044 -144.2149 37.3928 90.1962 -88.1961 -27.9484 153.6592 -108.8553 12.5072 128.1362 74.3726 -164.2649 -48.6359 71.961 -163.6842 -48.8788 -111.6424 12.7123 127.5178 9.5262 -170.3617 -166.8813 13.2308 178.2076 1.1823 -138.0215 41.8778 38.5094 -141.5913 -1.1358 179.8168 -178.0721 2.8806 -179.4104 -0.9129 178.7037 0.2691 0.5281 179.5276 -177.4464 2.0781 -1.0609 178.4637 177.4285 -1.8347 0.8989 -178.3643 0.8521 -179.8211 -178.7159 0.6109 61.3536 -178.6916 -58.847 -119.1223 0.8325 120.6771 -0.5043 -179.5516 178.8158 -0.2314 171.0382 -69.0374 51.4639 -8.2249 111.6995 -127.7992 -0.4901 -179.8107 177.151 -2.1696 0.3064 179.3463 -177.3511 1.6888 21.0825 142.8921 -98.4296 -161.3264 -39.5169 79.1614 60.3218 179.9016 -60.7227 -58.6642 60.9157 -179.7087 -177.9678 -58.388 60.9877 63.3128 -177.4018 -58.2458 -60.1814 59.104 178.2601 -178.3077 -59.0223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0574260855 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 0 328.26119999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;6;7;8;2;3;4;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3137,2.0727,.3304;2.0641,2.469,1.516;1.144,3.075,-.7141;-4.3371,.2871,.6885;-2.9177,-1.4329,.2495;-2.1222,.6833,.912;-.9638,.6783,.2581;-.9676,2.2684,1.8483;1.9447,.5397,-.3095;2.1458,.3515,-1.6877;2.2186,-.48,.6257;2.978,-1.89,-1.2035;2.67,-.8735,-2.0934;2.7303,-1.6766,.1467;-.3192,1.6278,.8651;1.8332,1.3374,-2.78;1.9858,-.3875,2.1092;-4.0142,-2.25,-.2815;-1.6305,-2.1094,.4296;-3.2207,-.188,.601;3.564,-3.1822,-1.6767;-2.1174,1.649,1.847;-4.4265,-1.865,-1.6897;-.8965,-2.3812,-.8681;2.8345,-1.0353,-3.152;2.9362,-2.4707,.8547;-3.6678,-3.2819,-.2702;-4.8659,-2.2033,.3983;-1.0036,-1.5512,1.1192;-1.8508,-3.0534,.9307;2.4387,2.239,-2.7163;2.04,.8748,-3.7428;.7864,1.6364,-2.7809;2.0775,-1.3793,2.5467;2.7175,.2527,2.5982;.996,-.0182,2.3754;3.3998,-3.3315,-2.7427;4.6419,-3.1989,-1.5042;3.1409,-4.0309,-1.1399;-2.9487,1.844,2.5055;-3.5896,-1.9461,-2.3834;-5.2115,-2.5399,-2.0318;-4.8189,-.8503,-1.7437;-.6326,-1.4596,-1.3839;.0223,-2.9268,-.6521;-1.4902,-2.997,-1.5448; 0.000000 1.457989 0.000000 1.457513 2.487390 0.000000 5.937046 6.813300 6.307332 0.000000 5.495563 6.453493 6.143924 2.272875 0.000000 3.751564 4.591149 4.362634 2.261145 2.355900 0.000000 2.671473 3.735908 3.336528 3.423056 2.876658 1.330176 0.000000 2.747145 3.056475 3.416933 4.077305 4.478763 2.173106 2.248798 0.000000 1.776999 2.658682 2.689367 6.365587 5.276991 4.248780 2.966619 4.015716 0.000000 2.779898 3.841104 3.060912 6.904995 5.707571 5.008455 3.682816 5.086417 1.405521 0.000000 2.724465 3.084328 3.948225 6.600716 5.237461 4.503068 3.406553 4.381842 1.410515 2.459476 0.000000 4.563531 5.218349 5.315506 7.863209 6.089278 6.091719 4.926513 6.494127 2.787549 2.439559 2.431195 0.000000 4.049020 4.956505 4.452190 7.627911 6.084750 5.866934 4.598086 6.216181 2.388653 1.392823 2.784331 1.385722 0.000000 4.012273 4.416439 5.082887 7.355147 5.654203 5.449939 4.382335 5.668661 2.395305 2.796454 1.386803 1.389156 2.380503 0.000000 1.774897 2.609884 2.594087 4.239365 4.061914 2.035933 1.298209 1.340769 2.772827 3.771196 3.307629 5.246425 4.893264 4.553531 0.000000 3.238038 4.448469 2.786092 7.155838 6.278793 5.450092 4.181841 5.489293 2.598456 1.504180 3.879474 3.769848 2.461574 4.295837 4.243039 0.000000 3.109401 2.918452 4.546247 6.515544 5.347488 4.410814 3.641751 3.980505 2.590588 3.871454 1.504413 3.770345 4.285565 2.463244 3.304829 5.186696 0.000000 6.888190 7.902263 7.426322 2.735355 1.466919 3.688973 4.262763 5.851005 6.579632 6.833088 6.542425 7.061890 7.060851 6.782354 5.477671 7.300925 6.721911 0.000000 5.115508 5.982632 5.990343 3.624349 1.465242 2.876391 2.871445 4.649462 4.510647 4.979938 4.184333 4.894213 5.136836 4.391350 3.984408 5.846253 4.343201 2.491475 0.000000 5.073977 5.985500 5.606048 1.216433 1.328627 1.436190 2.441652 3.558979 5.295277 5.859112 5.447182 6.676602 6.513831 6.151188 3.433015 6.268967 5.424195 2.379153 2.499975 0.000000 6.058615 6.661753 6.777626 8.947505 6.984462 7.346871 6.256886 7.916496 4.283021 3.807702 3.796486 1.495726 2.510604 2.507313 6.683997 4.963798 4.963292 7.761731 5.707048 7.757947 0.000000 3.775262 4.274044 4.385205 2.850247 3.562435 1.344204 2.190347 1.306073 4.730957 5.688012 4.982510 6.913289 6.693985 6.119783 2.049004 6.092114 4.588289 4.830189 4.046195 2.478779 8.248410 0.000000 7.248279 8.437358 7.509150 3.208685 2.494752 4.309649 4.717349 6.447297 6.948419 6.936072 7.171977 7.420533 7.176800 7.391098 5.966328 7.115376 7.598198 1.516984 3.516969 3.084479 8.098379 5.494466 0.000000 5.114580 6.162244 5.827340 4.623918 2.496692 3.749969 3.260926 5.385445 4.112917 4.170758 3.943302 3.919880 4.061306 3.831428 4.405560 4.993418 4.598530 3.175106 1.515476 3.517160 4.603420 5.010504 3.660972 0.000000 4.909159 5.887575 5.069155 8.241961 6.694455 6.636141 5.384496 7.097452 3.369331 2.131119 3.867677 2.132539 1.083413 3.362028 5.759737 2.602066 5.368386 7.524580 5.823866 7.174157 2.705091 7.531103 7.453133 4.576863 0.000000 4.852795 5.059425 6.035521 7.780310 5.975854 5.961352 5.047943 6.219782 3.376466 3.879831 2.128348 2.138870 3.363485 1.083543 5.233975 5.378470 2.610864 7.046056 4.600603 6.571294 2.703411 6.595091 7.813446 4.202985 4.257174 0.000000 7.338092 8.313673 7.985009 3.755625 2.061847 4.416903 4.824269 6.525708 6.790107 7.000610 6.580418 6.853783 7.020756 6.609520 6.050315 7.608993 6.782435 1.088519 2.452522 3.245135 7.367933 5.585669 2.144325 2.974653 7.458593 6.747967 0.000000 7.515059 8.432314 8.075677 2.562375 2.100215 4.015470 4.852754 6.106978 7.376217 7.748694 7.294562 8.011870 8.047713 7.618564 5.963810 8.216755 7.291729 1.090734 3.236881 2.609393 8.736514 4.949010 2.160372 4.170293 8.559440 7.819934 1.745209 0.000000 4.373235 5.072507 5.419902 3.831081 2.105752 2.507447 2.390359 3.888785 3.886571 4.627964 3.431226 4.621969 4.926990 3.860511 3.261738 5.620916 3.357193 3.393223 1.086317 2.653759 5.598234 3.465801 4.439029 2.156298 5.765403 4.054260 3.467467 3.982711 0.000000 6.054114 6.794579 7.016592 4.171274 2.056303 3.746635 3.894246 5.472141 5.371650 5.867122 4.824448 5.406087 5.859611 4.847364 4.925835 6.827907 4.818248 2.606767 1.091277 3.193122 6.011286 4.798292 3.861782 2.144382 6.534002 4.822914 2.189912 3.177550 1.734922 0.000000 3.251977 4.255015 2.526639 7.830292 7.139290 6.032078 4.781194 5.695533 2.987352 2.169374 4.314014 4.430348 3.182598 4.859395 4.561299 1.087911 5.512556 8.229124 6.735211 6.994527 5.633505 6.475347 8.063996 5.990425 3.326826 5.931257 8.587869 9.098928 6.397314 7.727225 0.000000 4.307409 5.495186 3.849314 7.787819 6.770784 6.247266 5.006964 6.499933 3.450999 2.123313 4.577343 3.869413 2.484730 4.702629 5.231229 1.088064 5.986835 7.641916 6.307739 6.904655 4.801107 7.009334 7.317021 5.242992 2.151506 5.756051 7.868674 8.620623 6.228051 7.239615 1.753198 0.000000 3.185680 4.559479 2.543470 6.333074 5.685472 4.796445 3.635531 4.990561 2.941481 2.166547 4.258608 4.441498 3.212466 4.829674 3.809929 1.088672 5.426537 6.663104 5.493617 5.551847 5.670382 5.463552 6.373839 4.757330 3.386829 5.891236 7.094552 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0.2911511 0.1919126 0.1433035 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= 688 688 688 688 688 MxSgAt= 46 MxSgA2= 46. 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= 668 RedAO= T EigKep= 1.02D-06 NBF= 668 NBsUse= 666 1.00D-06 EigRej= 3.41D-07 NBFU= 666 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= 688 684 684 684 688 MxSgAt= 46 MxSgA2= 46. 1 -1.04489166e+00 5.40186413e+00 -1.54701910e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 7 7 7 7 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 -0.004266143 -0.008756505 -0.001808774 0.009937605 0.005691135 0.013487880 0.000153626 0.012627482 -0.012578472 -0.017915470 0.006894868 0.000389236 -0.000566684 -0.000779804 0.000046678 -0.008522094 -0.002718218 0.002125846 0.009031204 -0.009132850 -0.014264343 0.005453817 0.011946741 0.008503082 0.002978108 -0.000985627 -0.001133019 -0.000184420 0.001370685 -0.003619209 -0.000202404 -0.000914922 0.003666150 0.000533977 -0.001816506 -0.000359058 0.000750640 -0.000902612 -0.004279826 0.000978394 -0.003379637 0.002338875 0.005860684 0.003619370 0.000366113 -0.000514410 0.001468221 -0.004274096 -0.000848987 -0.001800728 0.004575928 -0.004888858 -0.007233396 -0.000309260 0.006805496 -0.003900307 0.004265464 0.006033776 -0.005318593 0.000241809 0.000704133 -0.003242603 -0.001663110 -0.011435247 0.002735896 0.010430165 -0.001430670 0.000974473 -0.004389424 0.002290666 -0.001544364 -0.004153855 0.000040786 -0.000123117 -0.000696434 0.000127343 -0.000671139 0.000326971 0.001002675 -0.000420046 -0.000041269 -0.000513273 0.002001824 0.000970733 -0.000339370 0.001966059 -0.000354325 -0.001075596 -0.001282952 0.000436952 0.000241904 0.001968006 0.001755321 0.000450572 -0.001080953 -0.001463451 -0.001413210 0.001416626 0.001829097 0.000088543 -0.001788269 0.000508264 0.000894826 0.002465432 -0.000201233 -0.001284989 0.001825786 -0.000743924 -0.000376911 -0.000004457 -0.001990438 0.002419635 0.000293468 0.000637768 -0.000993720 -0.001389918 0.001419390 -0.000675401 -0.000941275 -0.000904002 0.001921164 -0.000228893 -0.000459260 -0.001655388 -0.001573101 -0.000398523 -0.000059150 0.002148635 0.001308967 0.000291293 0.001643730 0.000169397 0.001918608 -0.000470508 0.000732246 -0.001747080 -0.000657138 -0.000447028 0.017915470 0.004334226 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1466.15203623691 -1466.15203672145 -0.000000484540 -1466.15203672201 -0.000000000556 -1466.15203672736 -0.000000005353 -1466.15203672748 -0.000000000116 -1466.15203672718 0.000000000300 -1466.15203672741 -0.000000000230 -1466.15203672728 0.000000000123 -1466.15203673 8 1.461134253788e+03 -8.285268317393e+03 2.932183024959e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245750755 LenY= 4245271199 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) PT406442S 2022-11-14T20:24:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.247804 -0.233266 -0.130683 -0.419451 0.102066 -0.096357 0.180960 -0.020397 -0.653140 0.504609 0.354460 0.315840 -1.164867 -0.120381 -1.281301 -0.528257 -0.590354 -0.241362 -0.435807 0.312051 -0.260300 0.084164 -0.401940 -0.424578 0.153144 0.153263 0.188222 0.183180 0.175677 0.200985 0.194576 0.161289 0.176746 0.169273 0.212789 0.204965 0.162632 0.197159 0.166714 0.207557 0.155443 0.163167 0.158021 0.180737 0.170010 0.164937 -0.00000 -89.07660 -19.13799 -19.13734 -19.12237 -14.43445 -14.37963 -14.36920 -14.34639 -10.33555 -10.27337 -10.27116 -10.22040 -10.21068 -10.21012 -10.20967 -10.20728 -10.19550 -10.17551 -10.17544 -10.16645 -10.16330 -10.16299 -10.15775 -10.15553 -8.14013 -6.10289 -6.10206 -6.10103 -1.13723 -1.12632 -1.07464 -1.02560 -0.96613 -0.93742 -0.88850 -0.87716 -0.80571 -0.79792 -0.77384 -0.76515 -0.74754 -0.70877 -0.70121 -0.68691 -0.68371 -0.64703 -0.63624 -0.62714 -0.60033 -0.59443 -0.58236 -0.54801 -0.54322 -0.51826 -0.51048 -0.50264 -0.48702 -0.48536 -0.47489 -0.46880 -0.45888 -0.45617 -0.44630 -0.43703 -0.43526 -0.42739 -0.41737 -0.41495 -0.41386 -0.40385 -0.40004 -0.39509 -0.38982 -0.38608 -0.37951 -0.37519 -0.37344 -0.36444 -0.35892 -0.35819 -0.35346 -0.35252 -0.34842 -0.34528 -0.33269 -0.32701 -0.32469 -0.31802 -0.31159 -0.29716 -0.26987 -0.26272 -0.25592 -0.05796 -0.04970 -0.02319 -0.01521 0.00129 0.00752 0.01368 0.01676 0.02082 0.03017 0.03211 0.03229 0.03466 0.03868 0.04174 0.04523 0.05078 0.05127 0.05681 0.06020 0.06291 0.06518 0.06905 0.07249 0.07637 0.07863 0.07911 0.08061 0.08483 0.08951 0.09068 0.09375 0.09672 0.09800 0.10239 0.10684 0.10792 0.11196 0.11508 0.11985 0.12488 0.12732 0.12991 0.13087 0.13398 0.13828 0.14254 0.14486 0.14625 0.15032 0.15188 0.15986 0.16179 0.16234 0.16346 0.16943 0.17102 0.17296 0.17921 0.18076 0.18219 0.18283 0.18640 0.18971 0.19037 0.19295 0.19494 0.19967 0.20305 0.20414 0.20698 0.21105 0.21296 0.21503 0.21851 0.22032 0.22327 0.22592 0.23020 0.23163 0.23424 0.23580 0.23807 0.23938 0.24758 0.24971 0.25013 0.25299 0.25612 0.25815 0.26260 0.26430 0.26525 0.26796 0.27200 0.27338 0.27567 0.27930 0.28219 0.28479 0.28932 0.29129 0.29421 0.29767 0.30332 0.30578 0.30887 0.31425 0.31593 0.31853 0.31997 0.32435 0.32719 0.32844 0.33062 0.33642 0.33965 0.34041 0.34498 0.35021 0.35359 0.35412 0.36014 0.36313 0.36747 0.36996 0.37296 0.38068 0.38489 0.38675 0.39106 0.39486 0.39830 0.40007 0.41133 0.41346 0.41464 0.42030 0.42835 0.43216 0.43840 0.44177 0.44780 0.45638 0.45910 0.46528 0.46921 0.47331 0.47540 0.48248 0.49386 0.49854 0.50744 0.51426 0.52397 0.52862 0.53674 0.53882 0.54975 0.55656 0.56021 0.56616 0.57844 0.58235 0.58254 0.59014 0.59483 0.60129 0.60638 0.61242 0.61608 0.62576 0.63235 0.63488 0.64018 0.65090 0.65445 0.65758 0.66213 0.66570 0.67542 0.67643 0.67996 0.68476 0.68684 0.69060 0.69861 0.70129 0.70254 0.70695 0.71292 0.71627 0.71869 0.72087 0.72513 0.72539 0.73345 0.73509 0.74271 0.74571 0.74977 0.75844 0.76131 0.77223 0.77915 0.78654 0.79237 0.79973 0.80471 0.81386 0.81601 0.82255 0.83691 0.84316 0.84637 0.85629 0.86009 0.86975 0.87274 0.88322 0.90515 0.90789 0.91894 0.92157 0.92585 0.92861 0.93717 0.93909 0.95166 0.95538 0.96126 0.97332 0.98354 0.98548 0.99093 0.99560 1.00045 1.00563 1.01875 1.02441 1.03300 1.03746 1.04485 1.05183 1.05567 1.06958 1.07444 1.07847 1.08668 1.10308 1.10625 1.11828 1.12349 1.13229 1.14549 1.15087 1.15684 1.17160 1.17590 1.18153 1.19086 1.19879 1.19956 1.21109 1.22126 1.24209 1.25222 1.25646 1.27059 1.28148 1.29478 1.29943 1.30671 1.32157 1.32317 1.32736 1.34500 1.36056 1.36613 1.37027 1.37496 1.37857 1.39104 1.39786 1.41153 1.41345 1.43719 1.44239 1.45124 1.47392 1.48165 1.49110 1.49806 1.50195 1.50506 1.51645 1.52566 1.52773 1.53317 1.54952 1.55055 1.55518 1.56963 1.57158 1.57543 1.58294 1.58520 1.59266 1.59908 1.60311 1.61097 1.61380 1.61847 1.62713 1.63540 1.64677 1.64933 1.66100 1.66704 1.67110 1.67469 1.67954 1.68681 1.69850 1.70241 1.70899 1.71237 1.71680 1.72552 1.73867 1.74584 1.76725 1.77594 1.77697 1.78171 1.79191 1.79741 1.80434 1.81156 1.82037 1.82626 1.83138 1.83601 1.84147 1.85169 1.85568 1.86107 1.87095 1.87975 1.89652 1.90155 1.90965 1.91555 1.92503 1.93522 1.94595 1.96617 1.97412 1.99480 2.01297 2.02003 2.02860 2.03401 2.04819 2.05811 2.06379 2.07474 2.08515 2.09296 2.09690 2.11097 2.12691 2.13969 2.14518 2.15563 2.16590 2.17907 2.18773 2.19329 2.22755 2.23581 2.24926 2.25917 2.26743 2.27054 2.27800 2.28202 2.29562 2.30778 2.31812 2.33499 2.34625 2.36240 2.37076 2.39041 2.39112 2.41733 2.42973 2.44904 2.45154 2.46489 2.47163 2.47592 2.48477 2.49833 2.50405 2.52126 2.52630 2.53079 2.54989 2.55416 2.55621 2.56569 2.56922 2.57986 2.58832 2.59607 2.59653 2.60873 2.61673 2.62184 2.62799 2.63433 2.64861 2.65730 2.65892 2.66480 2.67507 2.67635 2.68410 2.69421 2.70023 2.71106 2.72162 2.73639 2.74343 2.74768 2.75294 2.78095 2.78494 2.79257 2.80002 2.80839 2.82280 2.82702 2.83201 2.83912 2.84099 2.84915 2.86121 2.86685 2.87278 2.87786 2.88283 2.89122 2.89896 2.90215 2.91093 2.92547 2.93096 2.94016 2.94083 2.95208 2.95842 2.96101 2.97476 2.98593 2.99437 2.99845 3.00913 3.01868 3.03984 3.06683 3.08237 3.10465 3.11231 3.13269 3.15646 3.16233 3.19314 3.19690 3.21460 3.27446 3.28364 3.29128 3.31782 3.33616 3.37232 3.40138 3.41198 3.47451 3.49330 3.51985 3.53056 3.57344 3.59720 3.60153 3.64405 3.65917 3.67666 3.68949 3.72382 3.77214 3.80397 3.80874 3.81065 3.81231 3.81562 3.82734 3.84005 3.84457 3.84540 3.85180 3.87250 3.89029 3.89703 3.94316 3.99076 3.99379 4.02400 4.05397 4.13112 4.20033 4.20167 4.27923 4.30156 4.35274 4.36418 4.45934 4.64491 4.72111 4.83249 4.84129 4.89406 5.05539 5.07652 5.08230 5.11002 5.15193 5.17144 5.17754 5.26946 5.30052 5.41357 5.77117 8.23450 17.41554 17.49721 17.54082 23.61140 23.83401 23.86542 23.88495 23.90660 23.91812 23.92443 23.92678 23.95823 23.97732 23.99830 24.00422 24.01042 24.05195 24.09594 24.16744 35.44682 35.52615 35.56576 35.67540 49.88552 49.94846 50.01427 189.35567 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.088598 -0.243740 -0.143507 -0.425138 0.108525 -0.072999 0.162189 -0.018404 -0.530937 0.350172 0.652709 0.789972 -1.026277 -0.883576 -1.202738 -0.444670 -0.623036 -0.241415 -0.456329 0.287752 -0.349521 0.100411 -0.401313 -0.413285 0.155959 0.156174 0.190234 0.185367 0.178493 0.203824 0.193124 0.163849 0.179416 0.170473 0.217063 0.206847 0.163926 0.170720 0.189258 0.211847 0.156256 0.164317 0.158658 0.182318 0.172758 0.165674 -0.00000 -1.55731567e+00 5.49762471e+00 -1.56363804e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9583 13.9736 -3.9744 15.0574 -159.0072 -159.7574 -145.2929 11.5953 9.0701 1.6407 -4.3214 -5.0716 9.3929 11.5953 9.0701 1.6407 -6.0631 126.4006 -13.5746 -58.6962 108.0985 -20.3235 -1.4765 26.4287 -10.6860 -8.5153 -6264.1295 -3773.2157 -1320.4919 -204.9570 147.2602 220.8117 -24.3124 6.1238 3.6747 -1521.2383 -1177.6263 -853.0778 51.9404 32.9468 53.8101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1466.1520367 2.162E-9 3.042E-6 -3.3002714,-4.8452575,8.1455289,-5.3450181,-7.6939403,-4.4508107 C01 [X(C16H22N4O3S1)] -0.5104256 -5.8501422 -0.7806253 0.000006734 0.000008191 0.000001798 -0.000001731 -0.000004077 0.000001117 0.000000565 -0.000003291 0.000001412 -0.000000549 0.000000422 0.000003664 0.000001466 -0.000003215 0.000000635 -0.000002709 0.000007081 0.000010018 0.000005998 -0.000005404 -0.000003720 0.000009426 -0.000003991 0.000006506 -0.000004731 0.000003085 -0.000006134 -0.000001787 0.000005773 0.000001884 0.000003459 -0.000007515 -0.000001138 -0.000003311 -0.000002103 -0.000001218 0.000002296 -0.000001212 -0.000006722 0.000000460 0.000002197 -0.000006210 -0.000004358 0.000005640 0.000003748 -0.000002123 0.000000898 0.000001401 -0.000001561 -0.000004876 -0.000002456 -0.000001058 0.000001864 -0.000000281 0.000002944 -0.000001473 -0.000001790 -0.000001021 -0.000000768 -0.000000938 -0.000002829 0.000001972 -0.000000535 -0.000004989 -0.000006560 -0.000001654 -0.000000586 0.000001055 0.000003443 -0.000000582 -0.000000214 0.000001467 -0.000001892 0.000003886 0.000000806 0.000002149 -0.000001539 -0.000000861 0.000000254 0.000000408 -0.000000484 0.000000053 -0.000001114 0.000002290 0.000000582 -0.000001115 0.000001210 0.000000386 -0.000000486 -0.000000929 -0.000000501 0.000001994 0.000001647 -0.000001813 0.000001675 -0.000000441 -0.000000220 0.000001523 0.000000947 0.000001044 -0.000002416 -0.000002031 0.000003223 -0.000001068 -0.000000189 0.000003417 -0.000001597 0.000000695 -0.000001306 0.000000654 -0.000001561 0.000002833 -0.000000951 -0.000004090 -0.000003055 0.000000751 -0.000004543 0.000001684 -0.000001061 0.000003113 -0.000000862 0.000001751 0.000000614 -0.000001726 0.000001922 0.000001649 -0.000000803 0.000002146 0.000001724 -0.000001219 0.000000743 -0.000000087 -0.000000454 -0.000000071 -0.000002552 -0.000001194 0.000000485 -0.000001223 328.26119999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;6;7;8;2;3;4;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3483,2.1442,.3458;2.0911,2.5272,1.5602;1.207,3.182,-.6898;-4.3466,.2702,.5721;-2.8918,-1.4737,.2848;-2.1224,.6886,.8971;-.9378,.7081,.2414;-.9954,2.314,1.8458;1.9868,.5977,-.3212;2.1769,.4284,-1.7107;2.2132,-.4517,.6047;2.8633,-1.8811,-1.266;2.6247,-.8248,-2.1414;2.6547,-1.6713,.0976;-.3156,1.6829,.8586;1.9312,1.4731,-2.774;1.9976,-.3539,2.0972;-3.9725,-2.3272,-.2634;-1.5854,-2.1274,.5329;-3.2168,-.2115,.5659;3.2837,-3.2326,-1.7742;-2.1432,1.6617,1.8389;-4.2957,-2.0043,-1.7188;-.8255,-2.4665,-.7434;2.78,-.9751,-3.2041;2.8258,-2.4874,.7912;-3.6314,-3.357,-.1664;-4.8573,-2.2106,.3646;-.9864,-1.4979,1.1853;-1.8099,-3.0398,1.0907;2.5664,2.349,-2.6373;2.1434,1.044,-3.7535;.8967,1.8199,-2.767;2.0945,-1.344,2.5425;2.7297,.3077,2.5622;1.0077,.0279,2.3561;3.7166,-3.1683,-2.7741;4.0094,-3.6996,-1.104;2.4143,-3.8974,-1.8274;-2.9904,1.8352,2.4826;-3.4213,-2.1548,-2.3554;-5.0951,-2.6637,-2.0674;-4.6341,-.9718,-1.8279;-.5667,-1.5638,-1.2985;.0998,-2.9842,-.4798;-1.4107,-3.1245,-1.39; Gaussian 16 GINC-BELVIS5 APULGAR Optimization cafenstrole CONF88 water EM64L-G16RevC.01 132 C1[X(C16H22N4O3S)] 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 0 328.26119999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;6;7;8;2;3;4;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3483,2.1442,.3458;2.0911,2.5272,1.5602;1.207,3.182,-.6898;-4.3466,.2702,.5721;-2.8918,-1.4737,.2848;-2.1224,.6886,.8971;-.9378,.7081,.2414;-.9954,2.314,1.8458;1.9868,.5977,-.3212;2.1769,.4284,-1.7107;2.2132,-.4517,.6047;2.8633,-1.8811,-1.266;2.6247,-.8248,-2.1414;2.6547,-1.6713,.0976;-.3156,1.6829,.8586;1.9312,1.4731,-2.774;1.9976,-.3539,2.0972;-3.9725,-2.3272,-.2634;-1.5854,-2.1274,.5329;-3.2168,-.2115,.5659;3.2837,-3.2326,-1.7742;-2.1431,1.6617,1.8389;-4.2957,-2.0043,-1.7188;-.8255,-2.4665,-.7434;2.78,-.9751,-3.2041;2.8258,-2.4874,.7912;-3.6314,-3.357,-.1664;-4.8573,-2.2106,.3646;-.9864,-1.4979,1.1853;-1.8099,-3.0398,1.0907;2.5664,2.349,-2.6373;2.1434,1.044,-3.7535;.8967,1.8198,-2.767;2.0945,-1.344,2.5425;2.7297,.3077,2.5622;1.0077,.0279,2.3561;3.7166,-3.1683,-2.7741;4.0094,-3.6996,-1.104;2.4143,-3.8974,-1.8274;-2.9904,1.8352,2.4826;-3.4213,-2.1548,-2.3554;-5.0951,-2.6637,-2.0674;-4.6341,-.9718,-1.8279;-.5667,-1.5638,-1.2985;.0998,-2.9842,-.4798;-1.4107,-3.1245,-1.39; Optimization cafenstrole CONF88 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 32 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 2 2 2 2 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 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/cafenstrole/water/CONF88/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 1 1 1 1 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 14 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 23 23 23 24 24 24 2 3 9 15 20 18 19 20 7 20 22 15 15 22 10 11 13 16 14 17 13 14 21 25 26 31 32 33 34 35 36 23 27 28 24 29 30 37 38 39 40 41 42 43 44 45 46 1.4741 1.4729 1.8012 1.8012 1.2282 1.4822 1.4818 1.3334 1.3541 1.4552 1.3543 1.3108 1.3547 1.3202 1.4126 1.4176 1.3989 1.5107 1.3927 1.5112 1.3924 1.3954 1.5038 1.0845 1.0846 1.0906 1.0903 1.0911 1.09 1.0908 1.0921 1.5254 1.0891 1.0913 1.5237 1.0866 1.0927 1.0915 1.0926 1.0958 1.0782 1.0921 1.0933 1.0921 1.0909 1.0925 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 9 18 18 19 7 7 20 6 15 1 1 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 1 1 7 10 10 10 31 31 32 11 11 11 34 34 35 5 5 5 23 23 27 5 5 5 24 24 29 4 4 5 12 12 12 37 37 38 6 6 8 18 18 18 41 41 42 19 19 19 44 44 45 1 1 1 1 1 1 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 9 15 9 15 15 19 20 20 20 22 22 15 22 10 11 11 13 16 16 14 17 17 14 21 21 12 25 25 12 26 26 7 8 8 31 32 33 32 33 33 34 35 36 35 36 36 23 27 28 27 28 28 24 29 30 29 30 30 5 6 6 37 38 39 38 39 39 8 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.3945 110.4558 107.3046 112.2478 106.9783 102.2948 116.7949 116.4481 126.6663 123.826 109.8649 126.2343 101.42 101.668 120.9831 116.7669 122.1573 116.955 125.9855 117.0579 117.4574 125.053 117.4857 118.3416 121.1426 120.4734 122.7446 118.1473 119.1047 122.3353 118.4328 119.2251 119.666 123.4848 116.8308 111.8645 109.1812 111.6801 108.3798 107.232 108.3847 109.3906 111.3727 112.7106 108.494 107.5345 107.176 112.6735 106.4487 108.4667 110.5745 110.7737 107.6852 113.4307 109.3329 105.8211 110.9126 110.1292 106.8955 126.6187 116.6241 116.7571 111.5633 111.2554 109.8722 108.8821 107.8135 107.3005 110.2019 122.881 126.9092 110.9369 109.3605 111.1668 108.452 108.6707 108.1718 111.118 109.0085 111.2634 108.3051 108.9246 108.1282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 15 15 2 2 3 3 9 9 19 19 19 20 20 20 18 18 18 20 20 20 18 18 19 19 20 22 7 7 22 22 7 7 20 20 6 6 22 22 15 15 1 1 11 11 1 1 10 10 9 9 16 16 9 9 9 13 13 13 9 9 17 17 9 9 9 14 14 14 14 14 21 21 13 13 21 21 13 13 13 14 14 14 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 7 7 20 20 20 20 22 22 22 22 15 15 15 15 22 22 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 13 13 13 13 14 14 14 14 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 10 11 10 11 10 11 7 8 7 8 7 8 23 27 28 23 27 28 24 29 30 24 29 30 4 6 4 6 15 15 4 5 4 5 8 40 8 40 1 8 1 7 6 40 13 16 13 16 14 17 14 17 12 25 12 25 31 32 33 31 32 33 12 26 12 26 34 35 36 34 35 36 10 25 10 25 11 26 11 26 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -137.6641 45.7629 -5.9653 177.4616 108.3687 -68.2044 -144.2149 37.3928 90.1962 -88.1961 -27.9484 153.6592 -108.8553 12.5072 128.1362 74.3726 -164.2649 -48.6359 71.961 -163.6842 -48.8788 -111.6424 12.7123 127.5178 9.5262 -170.3617 -166.8813 13.2308 178.2076 1.1823 -138.0215 41.8778 38.5094 -141.5913 -1.1358 179.8168 -178.0721 2.8806 -179.4104 -0.9129 178.7037 0.2691 0.5281 179.5276 -177.4464 2.0781 -1.0609 178.4637 177.4285 -1.8347 0.8989 -178.3643 0.8521 -179.8211 -178.7159 0.6109 61.3536 -178.6916 -58.847 -119.1223 0.8325 120.6771 -0.5043 -179.5516 178.8158 -0.2314 171.0382 -69.0374 51.4639 -8.2249 111.6995 -127.7992 -0.4901 -179.8107 177.151 -2.1696 0.3064 179.3463 -177.3511 1.6888 21.0825 142.8921 -98.4296 -161.3264 -39.5169 79.1614 60.3218 179.9016 -60.7227 -58.6642 60.9157 -179.7087 -177.9678 -58.388 60.9877 63.3128 -177.4018 -58.2458 -60.1814 59.104 178.2601 -178.3077 -59.0223 60.1338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00140 0.00240 0.00245 0.00272 0.00297 0.00419 0.00631 0.00699 0.00836 0.00927 0.01042 0.01206 0.01466 0.01571 0.01849 0.01957 0.02060 0.02195 0.02265 0.02354 0.02456 0.02649 0.03013 0.04283 0.04344 0.04399 0.04447 0.04491 0.04516 0.05019 0.05271 0.05423 0.05442 0.05574 0.05635 0.05650 0.05685 0.05708 0.05714 0.06189 0.08168 0.08325 0.09921 0.11247 0.11416 0.11965 0.12033 0.12129 0.12193 0.12220 0.12268 0.12432 0.12582 0.12789 0.13541 0.13583 0.14034 0.14079 0.14260 0.14395 0.14579 0.14744 0.14924 0.15536 0.15868 0.16243 0.16371 0.16397 0.17252 0.17588 0.18073 0.18240 0.18914 0.19269 0.20294 0.21465 0.21973 0.22082 0.22863 0.23891 0.24532 0.25455 0.25935 0.26779 0.28188 0.29080 0.30209 0.30490 0.31616 0.32436 0.32724 0.32915 0.33018 0.33252 0.33524 0.33558 0.33602 0.33621 0.33679 0.33731 0.33747 0.33778 0.34090 0.34306 0.34396 0.34483 0.34573 0.34629 0.34788 0.34886 0.35145 0.35640 0.35765 0.35907 0.36947 0.37693 0.39823 0.40846 0.42768 0.44973 0.45955 0.48776 0.49275 0.51742 0.52292 0.53153 0.54482 0.55322 0.75645 0.78233 0.87511 Angle between quadratic step and forces= 76.38 degrees. 1 2 0.00013813 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.78568 2.78336 3.40380 3.40380 2.32090 2.80091 2.80011 2.51977 2.55882 2.74998 2.55928 2.47703 2.55997 2.49483 2.66946 2.67894 2.64345 2.85490 2.63174 2.85575 2.63133 2.63684 2.84178 2.04940 2.04964 2.06085 2.06032 2.06185 2.05971 2.06138 2.06381 2.88265 2.05807 2.06220 2.87942 2.05335 2.06494 2.06270 2.06477 2.07070 2.03744 2.06368 2.06597 2.06368 2.06143 2.06449 2.06437 2.03147 1.92782 1.87282 1.95909 1.86712 1.78538 2.03846 2.03240 2.21074 2.16117 1.91750 2.20320 1.77011 1.77444 2.11155 2.03797 2.13205 2.04125 2.19886 2.04305 2.05002 2.18259 2.05051 2.06545 2.11434 2.10266 2.14230 2.06206 2.07877 2.13515 2.06704 2.08087 2.08857 2.15522 2.03908 1.95240 1.90557 1.94919 1.89159 1.87155 1.89167 1.90923 1.94382 1.96717 1.89358 1.87683 1.87057 1.96652 1.85788 1.89310 1.92989 1.93337 1.87946 1.97974 1.90822 1.84693 1.93579 1.92212 1.86568 2.20991 2.03547 2.03780 1.94715 1.94177 1.91763 1.90035 1.88170 1.87275 1.92339 2.14468 2.21498 1.93621 1.90870 1.94023 1.89284 1.89666 1.88795 1.93937 1.90256 1.94191 1.89028 1.90109 1.88719 -2.40269 0.79871 -0.10411 3.09729 1.89139 -1.19039 -2.51702 0.65263 1.57422 -1.53931 -0.48779 2.68186 -1.89988 0.21829 2.23640 1.29805 -2.86696 -0.84886 1.25596 -2.85683 -0.85310 -1.94853 0.22187 2.22560 0.16626 -2.97337 -2.91263 0.23092 3.11031 0.02064 -2.40893 0.73091 0.67212 -2.47123 -0.01982 3.13840 -3.10794 0.05028 -3.13130 -0.01593 3.11897 0.00470 0.00922 3.13335 -3.09702 0.03627 -0.01852 3.11478 3.09671 -0.03202 0.01569 -3.11304 0.01487 -3.13847 -3.11918 0.01066 1.07082 -3.11876 -1.02707 -2.07908 0.01453 2.10621 -0.00880 -3.13377 3.12092 -0.00404 2.98518 -1.20493 0.89821 -0.14355 1.94952 -2.23052 -0.00855 -3.13829 3.09187 -0.03787 0.00535 3.13018 -3.09536 0.02948 0.36796 2.49394 -1.71792 -2.81568 -0.68970 1.38163 1.05281 3.13988 -1.05981 -1.02388 1.06318 -3.13651 -3.10612 -1.01906 1.06444 1.10502 -3.09625 -1.01658 -1.05036 1.03156 3.11122 -3.11206 -1.03013 1.04953 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00010 0.00001 0.00013 0.00004 0.00013 0.00004 -0.00017 -0.00026 -0.00020 -0.00029 -0.00018 -0.00027 -0.00010 -0.00012 -0.00012 -0.00007 -0.00008 -0.00009 -0.00000 0.00001 0.00001 -0.00004 -0.00003 -0.00004 -0.00002 -0.00004 0.00002 -0.00000 0.00009 -0.00002 0.00011 0.00013 0.00024 0.00027 -0.00001 0.00000 -0.00012 -0.00012 -0.00004 0.00004 0.00004 -0.00005 0.00003 0.00002 -0.00004 -0.00003 0.00005 0.00007 0.00004 0.00001 -0.00005 -0.00008 -0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00000 -0.00003 0.00003 0.00000 -0.00016 -0.00018 -0.00019 -0.00020 -0.00021 -0.00022 -0.00004 -0.00005 -0.00002 -0.00002 0.00005 0.00007 0.00002 0.00005 0.00010 0.00008 0.00011 0.00012 0.00010 0.00013 0.00007 0.00006 0.00007 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00000 -0.00003 -0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00002 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00010 0.00001 0.00013 0.00004 0.00013 0.00004 -0.00017 -0.00026 -0.00020 -0.00029 -0.00018 -0.00027 -0.00010 -0.00012 -0.00012 -0.00007 -0.00008 -0.00009 -0.00000 0.00001 0.00001 -0.00004 -0.00003 -0.00004 -0.00002 -0.00004 0.00002 -0.00000 0.00009 -0.00002 0.00011 0.00013 0.00024 0.00027 -0.00001 0.00000 -0.00012 -0.00012 -0.00004 0.00004 0.00004 -0.00005 0.00003 0.00002 -0.00004 -0.00003 0.00005 0.00007 0.00004 0.00001 -0.00005 -0.00008 -0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00000 -0.00003 0.00003 0.00000 -0.00016 -0.00018 -0.00019 -0.00020 -0.00021 -0.00022 -0.00004 -0.00005 -0.00002 -0.00002 0.00005 0.00007 0.00002 0.00005 0.00010 0.00008 0.00011 0.00012 0.00010 0.00013 0.00007 0.00006 0.00007 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 2.78567 2.78335 3.40382 3.40383 2.32090 2.80091 2.80011 2.51977 2.55884 2.74999 2.55926 2.47704 2.55995 2.49484 2.66945 2.67895 2.64346 2.85490 2.63173 2.85574 2.63134 2.63684 2.84177 2.04939 2.04965 2.06085 2.06032 2.06184 2.05971 2.06139 2.06380 2.88265 2.05806 2.06220 2.87941 2.05335 2.06494 2.06270 2.06478 2.07071 2.03744 2.06368 2.06597 2.06368 2.06143 2.06449 2.06437 2.03150 1.92782 1.87279 1.95907 1.86714 1.78538 2.03846 2.03240 2.21074 2.16116 1.91751 2.20322 1.77010 1.77444 2.11157 2.03796 2.13204 2.04125 2.19886 2.04304 2.05003 2.18259 2.05050 2.06545 2.11437 2.10263 2.14230 2.06205 2.07879 2.13516 2.06703 2.08087 2.08855 2.15523 2.03909 1.95240 1.90557 1.94919 1.89159 1.87155 1.89167 1.90923 1.94380 1.96720 1.89358 1.87683 1.87056 1.96652 1.85788 1.89310 1.92988 1.93338 1.87946 1.97973 1.90822 1.84692 1.93581 1.92212 1.86567 2.20992 2.03548 2.03778 1.94715 1.94178 1.91763 1.90033 1.88169 1.87277 1.92339 2.14469 2.21498 1.93621 1.90870 1.94024 1.89285 1.89666 1.88795 1.93937 1.90257 1.94191 1.89028 1.90109 1.88719 -2.40259 0.79872 -0.10399 3.09733 1.89152 -1.19035 -2.51720 0.65237 1.57402 -1.53960 -0.48798 2.68159 -1.89999 0.21817 2.23627 1.29798 -2.86705 -0.84895 1.25596 -2.85681 -0.85309 -1.94857 0.22185 2.22557 0.16625 -2.97342 -2.91260 0.23092 3.11040 0.02062 -2.40882 0.73104 0.67236 -2.47097 -0.01983 3.13840 -3.10807 0.05016 -3.13134 -0.01589 3.11901 0.00465 0.00925 3.13337 -3.09706 0.03624 -0.01846 3.11485 3.09675 -0.03201 0.01564 -3.11313 0.01487 -3.13847 -3.11920 0.01065 1.07079 -3.11879 -1.02710 -2.07910 0.01451 2.10620 -0.00881 -3.13379 3.12095 -0.00404 2.98502 -1.20511 0.89803 -0.14375 1.94931 -2.23074 -0.00860 -3.13834 3.09185 -0.03789 0.00540 3.13026 -3.09534 0.02952 0.36806 2.49402 -1.71782 -2.81555 -0.68959 1.38176 1.05288 3.13994 -1.05975 -1.02381 1.06325 -3.13643 -3.10604 -1.01898 1.06452 1.10503 -3.09622 -1.01655 -1.05035 1.03158 3.11125 -3.11205 -1.03012 1.04955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000577 0.000138 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.129131e-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 1 1 1 1 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 14 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 23 23 23 24 24 24 2 3 9 15 20 18 19 20 7 20 22 15 15 22 10 11 13 16 14 17 13 14 21 25 26 31 32 33 34 35 36 23 27 28 24 29 30 37 38 39 40 41 42 43 44 45 46 1.4741 1.4729 1.8012 1.8012 1.2282 1.4822 1.4818 1.3334 1.3541 1.4552 1.3543 1.3108 1.3547 1.3202 1.4126 1.4176 1.3989 1.5107 1.3927 1.5112 1.3924 1.3954 1.5038 1.0845 1.0846 1.0906 1.0903 1.0911 1.09 1.0908 1.0921 1.5254 1.0891 1.0913 1.5237 1.0866 1.0927 1.0915 1.0926 1.0958 1.0782 1.0921 1.0933 1.0921 1.0909 1.0925 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 9 18 18 19 7 7 20 6 15 1 1 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 1 1 7 10 10 10 31 31 32 11 11 11 34 34 35 5 5 5 23 23 27 5 5 5 24 24 29 4 4 5 12 12 12 37 37 38 6 6 8 18 18 18 41 41 42 19 19 19 44 44 45 1 1 1 1 1 1 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 9 15 9 15 15 19 20 20 20 22 22 15 22 10 11 11 13 16 16 14 17 17 14 21 21 12 25 25 12 26 26 7 8 8 31 32 33 32 33 33 34 35 36 35 36 36 23 27 28 27 28 28 24 29 30 29 30 30 5 6 6 37 38 39 38 39 39 8 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.3945 110.4558 107.3046 112.2478 106.9783 102.2948 116.7949 116.4481 126.6663 123.826 109.8649 126.2343 101.42 101.668 120.9831 116.7669 122.1573 116.955 125.9855 117.0579 117.4574 125.053 117.4857 118.3416 121.1426 120.4734 122.7446 118.1473 119.1047 122.3353 118.4328 119.2251 119.666 123.4848 116.8308 111.8645 109.1812 111.6801 108.3798 107.232 108.3847 109.3906 111.3727 112.7106 108.494 107.5345 107.176 112.6735 106.4487 108.4667 110.5745 110.7737 107.6852 113.4307 109.3329 105.8211 110.9126 110.1292 106.8955 126.6187 116.6241 116.7571 111.5633 111.2554 109.8722 108.8821 107.8135 107.3005 110.2019 122.881 126.9092 110.9369 109.3605 111.1668 108.452 108.6707 108.1718 111.118 109.0085 111.2634 108.3051 108.9246 108.1282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 15 15 2 2 3 3 9 9 19 19 19 20 20 20 18 18 18 20 20 20 18 18 19 19 20 22 7 7 22 22 7 7 20 20 6 6 22 22 15 15 1 1 11 11 1 1 10 10 9 9 16 16 9 9 9 13 13 13 9 9 17 17 9 9 9 14 14 14 14 14 21 21 13 13 21 21 13 13 13 14 14 14 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 9 9 9 9 9 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 7 7 20 20 20 20 22 22 22 22 15 15 15 15 22 22 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 13 13 13 13 14 14 14 14 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 10 11 10 11 10 11 7 8 7 8 7 8 23 27 28 23 27 28 24 29 30 24 29 30 4 6 4 6 15 15 4 5 4 5 8 40 8 40 1 8 1 7 6 40 13 16 13 16 14 17 14 17 12 25 12 25 31 32 33 31 32 33 12 26 12 26 34 35 36 34 35 36 10 25 10 25 11 26 11 26 37 38 39 37 38 39 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -137.6641 45.7629 -5.9653 177.4616 108.3687 -68.2044 -144.2149 37.3928 90.1962 -88.1961 -27.9484 153.6592 -108.8553 12.5072 128.1362 74.3726 -164.2649 -48.6359 71.961 -163.6842 -48.8788 -111.6424 12.7123 127.5178 9.5262 -170.3617 -166.8813 13.2308 178.2076 1.1823 -138.0215 41.8778 38.5094 -141.5913 -1.1358 179.8168 -178.0721 2.8806 -179.4104 -0.9129 178.7037 0.2691 0.5281 179.5276 -177.4464 2.0781 -1.0609 178.4637 177.4285 -1.8347 0.8989 -178.3643 0.8521 -179.8211 -178.7159 0.6109 61.3536 -178.6916 -58.847 -119.1223 0.8325 120.6771 -0.5043 -179.5516 178.8158 -0.2314 171.0382 -69.0374 51.4639 -8.2249 111.6995 -127.7992 -0.4901 -179.8107 177.151 -2.1696 0.3064 179.3463 -177.3511 1.6888 21.0825 142.8921 -98.4296 -161.3264 -39.5169 79.1614 60.3218 179.9016 -60.7227 -58.6642 60.9157 -179.7087 -177.9678 -58.388 60.9877 63.3128 -177.4018 -58.2458 -60.1814 59.104 178.2601 -178.3077 -59.0223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 692 A 668 A 668 1054 692 93 93 2425.8474636339 46 46 46 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 -0.0580490428 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.474117 0.000000 1.472890 2.504566 0.000000 5.999637 6.893035 6.396393 0.000000 5.574289 6.516394 6.279050 2.289109 0.000000 3.803745 4.644669 4.451956 2.286471 2.375464 0.000000 2.701788 3.771198 3.404045 3.452716 2.929290 1.354069 0.000000 2.787823 3.106976 3.468929 4.126762 4.514455 2.193625 2.270737 0.000000 1.801216 2.696907 2.724463 6.404497 5.334752 4.286948 2.980274 4.066364 0.000000 2.803487 3.887243 3.092707 6.913130 5.769906 5.035005 3.686434 5.125149 1.412618 0.000000 2.748459 3.130756 3.986478 6.599519 5.216212 4.492585 3.377269 4.414175 1.417632 2.477275 0.000000 4.593082 5.293070 5.358180 7.745296 5.974371 6.011619 4.839903 6.494005 2.793788 2.450063 2.442398 0.000000 4.078084 5.022207 4.491286 7.560517 6.061365 5.835906 4.551835 6.233421 2.396606 1.398852 2.801715 1.392440 0.000000 4.040636 4.481556 5.125480 7.280932 5.553170 5.387803 4.311362 5.679973 2.402042 2.811978 1.392657 1.395358 2.393879 0.000000 1.801214 2.645180 2.638783 4.281008 4.114685 2.062648 1.310786 1.354676 2.805437 3.792991 3.318993 5.226952 4.892214 4.544441 0.000000 3.243925 4.463353 2.790750 7.214813 6.426629 5.524773 4.231875 5.533012 2.604952 1.510749 3.898710 3.793887 2.482298 4.319388 4.276351 0.000000 3.119248 2.932189 4.571119 6.554708 5.333438 4.416018 3.631536 4.017331 2.598886 3.891561 1.511196 3.793838 4.310574 2.483112 3.321646 5.202977 0.000000 6.976884 7.978599 7.573718 2.753972 1.482180 3.723605 4.321798 5.903657 6.638725 6.892259 6.521898 6.923407 7.021972 6.669346 5.541946 7.456503 6.716330 0.000000 5.185401 6.019661 6.122249 3.657024 1.481753 2.889755 2.923045 4.668774 4.573424 5.071520 4.152428 4.805013 5.154982 4.286660 4.029432 6.022072 4.293016 2.524392 0.000000 5.141842 6.054952 5.715148 1.228166 1.333404 1.455227 2.478913 3.598730 5.340391 5.889319 5.435519 6.565971 6.467580 6.068337 3.477280 6.363536 5.436477 2.394849 2.516594 0.000000 6.095074 6.761288 6.828971 8.717530 6.743157 7.192828 6.116554 7.885395 4.296956 3.825168 3.812890 1.503804 2.523129 2.517290 6.636829 4.997230 4.992860 7.466932 5.500216 7.540544 0.000000 3.827873 4.330747 4.464226 2.897608 3.578597 1.354315 2.216745 1.320205 4.780645 5.725594 4.996761 6.874311 6.690127 6.095874 2.074002 6.157419 4.612476 4.865934 4.046370 2.506339 8.152182 0.000000 7.302670 8.489865 7.631334 3.228643 2.503381 4.338032 4.740880 6.499759 6.942249 6.914686 7.083526 7.174449 7.032980 7.191542 6.006683 7.209753 7.542692 1.525434 3.525833 3.098138 7.678508 5.543479 0.000000 5.212604 6.224965 6.003319 4.649575 2.512547 3.785285 3.325806 5.439379 4.180535 4.281383 3.887271 3.771355 4.068576 3.667552 4.477065 5.219483 4.527960 3.186527 1.523722 3.538137 4.305157 5.044468 3.634254 0.000000 4.937838 5.953129 5.106637 8.160795 6.677634 6.604617 5.341059 7.111537 3.378525 2.136403 3.886192 2.141041 1.084495 3.376694 5.757867 2.626692 5.394688 7.488157 5.860872 7.124473 2.719272 7.524738 7.302817 4.612854 0.000000 4.881997 5.126173 6.079188 7.687395 5.828881 5.880748 4.967731 6.226390 3.385156 3.896526 2.134078 2.145060 3.377122 1.084624 5.221529 5.403434 2.635085 6.881549 4.433428 6.460993 2.710382 6.557691 7.566403 3.960758 4.272252 0.000000 7.437988 8.387567 8.151218 3.769996 2.072946 4.446923 4.893554 6.569451 6.872267 7.102803 6.572321 6.750501 7.032182 6.513510 6.119270 7.814813 6.769677 1.089081 2.487431 3.256124 7.100649 5.605596 2.163494 2.999866 7.483755 6.585542 0.000000 7.581228 8.494455 8.183394 2.541245 2.100570 4.021055 4.888433 6.130266 7.429617 7.794280 7.290007 7.897861 8.011343 7.536033 6.002537 8.336912 7.310198 1.091269 3.277307 2.593872 8.479102 4.953204 2.167638 4.189183 8.520016 7.699963 1.760414 0.000000 4.406876 5.080563 5.498008 3.846163 2.107676 2.480775 2.399889 3.868680 3.937099 4.701409 3.416012 4.579971 4.955807 3.803977 3.267071 5.745838 3.323302 3.421076 1.086587 2.648263 5.477345 3.427503 4.431965 2.164337 5.807397 3.958219 3.504253 4.020656 0.000000 6.115878 6.813937 7.140238 4.202316 2.067002 3.746512 3.940644 5.467833 5.444273 5.980848 4.808377 5.360599 5.917646 4.774030 4.958906 7.021235 4.767041 2.649163 1.092719 3.202214 5.847181 4.772282 3.891592 2.159108 6.616293 4.678151 2.235778 3.240567 1.750670 0.000000 3.228652 4.228029 2.516804 7.900045 7.276256 6.101857 4.822706 5.725857 2.960947 2.167674 4.298695 4.456664 3.212841 4.863154 4.579323 1.090554 5.481274 8.382104 6.879317 7.089557 5.693230 6.533590 8.178248 6.187113 3.378863 5.934028 8.779262 9.214789 6.483227 7.879628 0.000000 4.318230 5.517073 3.851487 7.837725 6.928284 6.320700 5.056314 6.543509 3.464818 2.133874 4.608296 3.906724 2.514639 4.739844 5.265564 1.090275 6.017222 7.807131 6.506583 6.997576 4.848446 7.073248 7.409138 5.495363 2.187275 5.795859 8.098434 8.749973 6.375652 7.468127 1.768567 0.000000 3.162045 4.544351 2.503248 6.406453 5.874853 4.880515 3.694818 5.010166 2.943492 2.165803 4.273345 4.451696 3.220549 4.846111 3.825286 1.091082 5.440366 6.868432 5.712312 5.670562 5.675416 5.520791 6.533318 5.043170 3.398521 5.910598 7.352939 7.691536 5.493042 6.769289 1.756347 1.769050 0.000000 4.189291 3.993886 5.632072 6.926417 5.475152 4.961917 4.324396 4.838780 3.461554 4.608455 2.136686 3.922299 4.742331 2.529515 4.219696 6.018959 1.089954 6.756351 4.265362 5.779205 4.859502 5.242756 7.709056 4.536911 5.799142 2.215703 6.646516 7.336300 3.370046 4.497549 6.378937 6.733901 6.295654 0.000000 3.192688 2.517497 4.599499 7.350921 6.321554 5.143956 4.358492 4.291255 2.991572 4.310146 2.162210 4.411767 4.839136 3.161703 3.750594 5.519978 1.090837 7.736092 5.354218 6.294117 5.625345 5.108928 8.545734 5.591338 5.907509 3.310361 7.831955 8.290611 4.354915 5.829232 5.588141 6.385454 5.834913 1.769807 0.000000 2.938757 2.837903 4.389272 5.648844 4.663830 3.516013 2.952810 3.082050 2.907083 4.250409 2.179634 4.495255 4.854838 3.271184 2.594694 5.409168 1.092119 6.100058 3.833133 4.594372 5.733239 3.586691 6.990056 4.380607 5.921434 3.475835 6.272285 6.585944 2.770349 4.353278 5.722813 6.296828 5.428551 1.760110 1.756776 0.000000 6.600435 7.339431 7.139221 9.382709 7.476638 7.902348 6.766331 8.579192 4.815780 4.054400 4.588741 2.158572 2.661638 3.408171 7.279335 4.972976 5.882698 8.132284 6.334941 8.244460 1.091534 8.885090 8.164929 5.024585 2.423238 3.737496 7.799300 9.180479 6.370679 6.745048 5.637546 4.601952 5.730065 5.850312 6.444604 6.623687 0.000000 6.582819 7.039224 7.441831 9.401641 7.383117 7.801237 6.761090 8.361395 4.813528 4.557037 4.085912 2.155596 3.355219 2.719022 7.178292 5.819318 5.048680 8.142568 6.037662 8.195972 1.092628 8.675101 8.498656 5.002629 3.653004 2.542079 7.705759 9.110044 5.920008 6.254332 6.404522 5.744883 6.551218 4.744794 5.580076 5.905674 1.776855 0.000000 6.508513 7.270188 7.271157 8.296747 6.204096 7.002563 6.060301 7.981249 4.759978 4.333935 4.222372 2.140655 3.095755 2.952761 6.768028 5.474695 5.304035 6.760431 4.970099 7.143094 1.095769 8.069392 6.972834 3.703842 3.250995 3.002404 6.292990 7.779910 5.137979 5.205247 6.300519 5.310526 5.989440 5.071299 6.086944 5.906615 1.767473 1.762567 0.000000 4.846295 5.210713 5.431120 2.817533 3.973536 2.140574 3.241395 2.148261 5.845165 6.801732 5.986215 7.882229 7.745151 7.060520 3.133004 7.210068 5.460865 5.082381 4.634326 2.813124 9.119598 1.078166 5.839311 5.796497 8.575242 7.441427 5.864004 4.933465 4.099800 5.205442 7.573345 8.116148 6.532075 5.997253 5.921124 4.389437 9.881931 9.617453 8.980536 0.000000 6.966122 8.224231 7.257822 3.912361 2.777524 4.511151 4.594260 6.595807 6.400121 6.198977 6.588639 6.384186 6.194231 6.570204 5.890863 6.479599 7.241052 2.170272 3.422510 3.514572 6.815852 5.812938 1.092053 3.071431 6.369228 7.002708 2.506169 3.076348 4.347028 3.905742 7.497664 6.569063 5.883149 7.420903 8.251104 6.824757 7.221602 7.692006 6.113065 6.285805 0.000000 8.393900 9.578387 8.705533 4.016826 3.435589 5.372476 5.829512 7.543103 7.989968 7.910078 8.089797 8.036859 7.936135 8.107432 7.092104 8.184160 8.543162 2.151255 4.400853 4.059051 8.403172 6.533127 1.093264 4.474525 8.133847 8.422809 2.497329 2.485335 5.368515 4.572432 9.173303 8.305762 7.516149 8.641909 9.565045 8.003481 8.854346 9.213715 7.613838 6.735896 1.773012 0.000000 7.086898 8.303593 7.257255 2.717522 2.784043 4.060939 4.557090 6.126380 6.969246 6.954384 7.285206 7.573262 7.267094 7.571193 5.737074 7.069332 7.730961 2.173146 4.025360 2.883937 8.234418 5.156046 1.092054 4.232743 7.540729 8.050320 3.074872 2.528165 4.760465 4.557475 7.970546 7.328456 6.266144 8.031968 8.668083 7.094686 8.686445 9.092583 7.631493 5.400086 1.774463 1.769884 0.000000 4.485619 5.654388 5.102861 4.598881 2.814432 3.509112 2.769577 5.010762 3.485394 3.415572 3.547856 3.444886 3.382614 3.512566 3.906002 4.199933 4.423875 3.640564 2.170122 3.511088 4.223384 4.767762 3.778380 1.090860 3.895958 4.090189 3.726827 4.646868 2.519866 3.071187 5.188307 4.491428 3.968253 4.677997 5.410549 4.285819 4.806139 5.053762 3.822601 5.632411 3.100723 4.723006 4.144172 0.000000 5.342450 6.205040 6.268361 5.609588 3.437416 4.508151 3.902547 5.888901 4.051705 4.180371 3.472277 3.077736 3.714745 2.929949 4.872936 5.337150 4.142658 4.130621 2.144672 4.447625 3.445951 5.656062 4.670722 1.092481 4.317631 3.048579 3.762820 5.087650 2.482254 2.473125 6.259539 5.578594 5.380083 3.975373 5.196862 4.235503 4.287119 4.023277 2.829671 6.446071 4.074711 5.441459 5.317581 1.769771 0.000000 6.195526 7.273722 6.863970 4.898231 2.779135 4.502976 4.192109 6.341913 5.151706 5.059287 4.924985 4.452958 4.705065 4.566362 5.419024 5.849897 5.608322 2.909951 2.173113 3.946288 4.711335 5.819698 3.112274 1.092419 5.047023 4.807464 2.546119 3.974052 3.075397 2.513987 6.879783 5.966109 5.627281 5.560642 6.674028 5.460675 5.311024 5.458026 3.926769 6.487727 2.432001 3.774361 3.900789 1.776606 1.769057 0.000000 C16H22N4O3S 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 0 328.26119999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;6;7;8;2;3;4;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7181,-1.9346,.2455;2.3686,-2.7051,-.8298;1.9115,-2.4337,1.6177;-4.2192,-1.0846,.3899;-3.1137,.7828,-.3387;-2.0125,-1.3146,-.1627;-.7767,-.8984,.202;-.7105,-3.0316,-.5735;2.1147,-.1842,.0942;2.435,.5898,1.2316;2.0152,.3834,-1.2011;2.5925,2.5492,-.2309;2.6755,1.9522,1.0244;2.2652,1.7478,-1.3252;-.0539,-1.9557,-.077;2.5316,.0832,2.6516;1.6433,-.3744,-2.4545;-4.267,1.6435,.0165;-2.0022,1.4266,-1.0773;-3.2147,-.5075,-.0178;2.7962,4.0292,-.4032;-1.955,-2.5922,-.6082;-4.3407,1.9408,1.5109;-1.1749,2.3764,-.22;2.9259,2.5641,1.884;2.1862,2.2,-2.3079;-4.1503,2.5653,-.5518;-5.1809,1.1559,-.3267;-1.3744,.6596,-1.5227;-2.4687,1.9729,-1.9007;3.3059,-.6771,2.7597;2.7724,.9156,3.3133;1.593,-.3616,2.9856;1.4878,.3307,-3.271;2.4297,-1.0724,-2.7451;.7243,-.9533,-2.3402;3.3515,4.4577,.4331;3.3284,4.2503,-1.3314;1.8256,4.5351,-.4555;-2.8231,-3.1327,-.9498;-3.4424,2.461,1.85;-5.2061,2.578,1.7114;-4.4526,1.0221,2.0906;-.6774,1.842,.5905;-.4092,2.8434,-.8438;-1.7955,3.168,.2061; 0.2911511 0.1919126 0.1433035 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= 668 RedAO= T EigKep= 1.02D-06 NBF= 668 NBsUse= 666 1.00D-06 EigRej= 3.41D-07 NBFU= 666 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= 688 684 684 684 688 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1466.15203672724 -1466.15203672729 -0.000000000044 -1466.15203673 2 1.461134253893e+03 -8.285268316847e+03 2.932183024308e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245750755 LenY= 4245271199 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14227 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 5.33D-14 1.00D-09 XBig12= 2.88D+02 7.57D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 5.33D-14 1.00D-09 XBig12= 6.93D+01 1.29D+00. 138 vectors produced by pass 2 Test12= 5.33D-14 1.00D-09 XBig12= 5.89D-01 5.63D-02. 138 vectors produced by pass 3 Test12= 5.33D-14 1.00D-09 XBig12= 3.29D-03 3.65D-03. 138 vectors produced by pass 4 Test12= 5.33D-14 1.00D-09 XBig12= 8.46D-06 1.73D-04. 116 vectors produced by pass 5 Test12= 5.33D-14 1.00D-09 XBig12= 1.33D-08 6.29D-06. 43 vectors produced by pass 6 Test12= 5.33D-14 1.00D-09 XBig12= 1.89D-11 2.44D-07. 3 vectors produced by pass 7 Test12= 5.33D-14 1.00D-09 XBig12= 2.73D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 852 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 356.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.510 17.230 409.248 7.851 -1.425 331.778 329.799 13.191 422.130 6.469 -0.611 353.032 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT151088.300S 2022-11-14T22:10:01.000 -89.07660 -19.13799 -19.13734 -19.12237 -14.43445 -14.37963 -14.36920 -14.34639 -10.33555 -10.27337 -10.27116 -10.22040 -10.21068 -10.21012 -10.20967 -10.20728 -10.19550 -10.17551 -10.17544 -10.16645 -10.16330 -10.16299 -10.15775 -10.15553 -8.14013 -6.10289 -6.10206 -6.10103 -1.13723 -1.12632 -1.07464 -1.02560 -0.96613 -0.93742 -0.88850 -0.87716 -0.80571 -0.79792 -0.77384 -0.76515 -0.74754 -0.70877 -0.70121 -0.68691 -0.68371 -0.64703 -0.63624 -0.62714 -0.60033 -0.59443 -0.58236 -0.54801 -0.54322 -0.51826 -0.51048 -0.50264 -0.48702 -0.48536 -0.47489 -0.46880 -0.45888 -0.45617 -0.44630 -0.43703 -0.43526 -0.42739 -0.41737 -0.41495 -0.41386 -0.40385 -0.40004 -0.39509 -0.38982 -0.38608 -0.37951 -0.37519 -0.37344 -0.36444 -0.35892 -0.35819 -0.35346 -0.35252 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2.03401 2.04819 2.05811 2.06379 2.07474 2.08515 2.09296 2.09690 2.11097 2.12691 2.13969 2.14518 2.15563 2.16590 2.17907 2.18773 2.19329 2.22755 2.23581 2.24926 2.25917 2.26743 2.27054 2.27800 2.28202 2.29562 2.30778 2.31812 2.33499 2.34625 2.36240 2.37076 2.39041 2.39112 2.41733 2.42973 2.44904 2.45154 2.46489 2.47163 2.47592 2.48477 2.49833 2.50405 2.52126 2.52630 2.53079 2.54989 2.55416 2.55621 2.56569 2.56922 2.57986 2.58832 2.59607 2.59653 2.60873 2.61673 2.62184 2.62799 2.63433 2.64861 2.65730 2.65892 2.66480 2.67507 2.67635 2.68410 2.69421 2.70023 2.71106 2.72162 2.73639 2.74343 2.74768 2.75294 2.78095 2.78494 2.79257 2.80002 2.80839 2.82280 2.82702 2.83201 2.83912 2.84099 2.84915 2.86121 2.86685 2.87278 2.87786 2.88283 2.89122 2.89896 2.90215 2.91093 2.92547 2.93096 2.94016 2.94083 2.95208 2.95842 2.96101 2.97476 2.98593 2.99437 2.99845 3.00913 3.01868 3.03984 3.06683 3.08237 3.10465 3.11231 3.13269 3.15646 3.16233 3.19314 3.19690 3.21460 3.27446 3.28364 3.29128 3.31782 3.33616 3.37232 3.40138 3.41198 3.47451 3.49330 3.51985 3.53056 3.57344 3.59720 3.60153 3.64405 3.65917 3.67666 3.68949 3.72382 3.77214 3.80397 3.80874 3.81065 3.81231 3.81562 3.82734 3.84005 3.84457 3.84540 3.85180 3.87250 3.89029 3.89703 3.94316 3.99076 3.99379 4.02400 4.05397 4.13112 4.20033 4.20167 4.27923 4.30156 4.35274 4.36418 4.45934 4.64491 4.72111 4.83249 4.84129 4.89406 5.05539 5.07652 5.08230 5.11002 5.15193 5.17144 5.17754 5.26946 5.30052 5.41357 5.77117 8.23450 17.41554 17.49721 17.54082 23.61140 23.83401 23.86542 23.88495 23.90660 23.91812 23.92443 23.92678 23.95823 23.97732 23.99830 24.00422 24.01042 24.05195 24.09594 24.16744 35.44682 35.52615 35.56576 35.67540 49.88552 49.94846 50.01427 189.35567 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.088598 -0.243740 -0.143507 -0.425138 0.108525 -0.072999 0.162189 -0.018404 -0.530937 0.350172 0.652709 0.789972 -1.026277 -0.883576 -1.202738 -0.444669 -0.623036 -0.241415 -0.456329 0.287752 -0.349521 0.100411 -0.401313 -0.413285 0.155959 0.156174 0.190234 0.185367 0.178493 0.203824 0.193124 0.163849 0.179416 0.170473 0.217063 0.206847 0.163926 0.170720 0.189258 0.211848 0.156256 0.164317 0.158658 0.182318 0.172758 0.165674 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O N N N N C C C C C C C C C C C C C C C C 1.088598 -0.243740 -0.143507 -0.425138 0.108525 -0.072999 0.162189 -0.018404 -0.530937 0.350172 0.652709 0.789972 -0.870318 -0.727402 -1.202738 0.091720 -0.028652 0.134186 -0.074011 0.287752 0.174383 0.312258 0.077918 0.107465 -0.00000 -1.55731555e+00 5.49762465e+00 -1.56363799e+00 3.28510229e+02 1.72300079e+01 4.09247726e+02 7.85125624e+00 -1.42496914e+00 3.31777851e+02 -3.9978 -0.0019 -0.0013 -0.0009 6.5479 10.6924 18.7854 30.4565 35.5094 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6306 30.3016 35.4933 40.9791 43.4824 62.3772 65.0870 103.6050 107.6176 121.3066 140.0270 155.3549 162.6069 187.1106 199.7704 207.3613 211.4087 230.4884 242.8091 257.5533 262.2019 271.0813 273.9465 298.4815 311.4075 331.2216 357.2246 361.2128 372.3290 411.7469 417.8344 448.9906 464.4369 515.2043 529.9342 532.3953 536.0906 559.4075 562.6241 572.2532 594.9342 644.0492 646.6493 674.5484 720.1263 740.1617 757.2873 797.2825 806.7800 866.5720 873.4434 903.5070 909.6189 940.9376 944.8298 956.0549 978.8072 1006.6949 1022.2164 1036.2415 1038.1669 1045.4075 1053.6516 1055.5483 1059.3202 1065.3078 1085.0354 1087.4821 1105.4882 1118.3893 1148.7777 1169.1952 1204.8846 1210.8381 1215.9762 1243.6265 1262.7986 1285.0094 1297.1624 1302.1682 1315.9088 1339.2013 1374.9611 1381.3968 1391.8011 1401.1083 1405.7018 1407.2366 1408.7772 1411.1793 1417.2786 1427.4415 1431.4582 1455.5007 1468.8379 1474.1866 1474.7269 1475.0902 1475.5538 1479.8124 1480.2761 1483.0454 1489.9948 1498.3896 1498.8418 1512.1731 1515.8597 1597.7012 1627.7572 1687.0124 3023.6766 3037.0484 3040.8425 3049.5420 3051.9919 3063.1962 3072.2434 3081.6179 3103.9211 3104.4137 3107.5673 3108.5317 3113.4396 3114.7051 3120.7873 3124.2932 3126.0780 3131.9043 3150.6893 3169.5453 3173.0248 3279.1099 4.2434 3.4390 4.2598 3.4072 1.1320 4.8380 4.7921 3.8540 2.8742 4.7306 4.5006 2.6762 1.5599 2.3617 6.3463 2.0578 1.8132 2.1708 4.0829 1.2959 1.3069 6.0896 3.7931 3.2167 2.9004 3.0748 3.7128 3.5433 6.0876 5.2179 3.6498 3.2989 4.5805 8.2348 3.4771 4.0268 4.3673 4.2284 3.5736 4.6520 4.7648 3.8742 6.7138 4.7110 3.6866 11.1626 9.7560 1.2324 1.1788 2.5802 1.2695 1.4537 1.2931 5.6987 3.1327 2.2804 3.2922 3.2010 4.4915 4.9294 1.6013 1.8834 1.5431 1.7462 1.5337 1.5613 8.0710 2.2331 1.8120 1.8174 1.8676 2.2407 16.8859 1.4866 3.0960 4.5526 3.9852 1.6331 1.7371 4.7149 5.7110 1.2244 2.6177 1.6684 1.3137 1.2351 1.2989 1.2796 1.2751 1.2764 3.4224 1.8843 1.7679 2.2918 1.1045 1.0674 1.0594 1.0563 1.0545 1.1933 1.1458 1.0478 1.1310 1.1194 1.2486 1.7554 2.0701 6.8078 5.0507 8.0722 1.0412 1.0350 1.0353 1.0371 1.0357 1.0719 1.0649 1.0948 1.1022 1.1020 1.0995 1.1004 1.1036 1.1011 1.1013 1.1037 1.1031 1.1046 1.0959 1.0910 1.0913 1.0988 0.0009 0.0019 0.0032 0.0034 0.0013 0.0111 0.0120 0.0244 0.0196 0.0410 0.0520 0.0381 0.0243 0.0487 0.1492 0.0521 0.0477 0.0679 0.1418 0.0506 0.0529 0.2637 0.1677 0.1688 0.1657 0.1988 0.2791 0.2724 0.4972 0.5212 0.3754 0.3918 0.5821 1.2878 0.5753 0.6725 0.7395 0.7796 0.6665 0.8976 0.9936 0.9468 1.6541 1.2630 1.1264 3.6030 3.2964 0.4616 0.4520 1.1416 0.5706 0.6992 0.6304 2.9727 1.6477 1.2281 1.8584 1.9113 2.7652 3.1186 1.0168 1.2127 1.0093 1.1463 1.0140 1.0440 5.5984 1.5560 1.3047 1.3393 1.4521 1.8047 14.4433 1.2842 2.6971 4.1485 3.7443 1.5889 1.7221 4.7104 5.8265 1.2938 2.9158 1.8759 1.4993 1.4285 1.5122 1.4930 1.4910 1.4976 4.0504 2.2622 2.1343 2.8606 1.4041 1.3667 1.3575 1.3542 1.3527 1.5397 1.4792 1.3579 1.4793 1.4808 1.6527 2.3649 2.8026 10.2387 7.8845 13.5357 5.6086 5.6247 5.6401 5.6823 5.6839 5.9260 5.9222 6.1253 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/cafenstr #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 cafenstrole CONF88 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 32 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 2 2 2 2 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 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 692 A 668 A 668 1054 692 93 93 2425.8474636339 46 46 46 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 -0.0580490428 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.474117 0.000000 1.472890 2.504566 0.000000 5.999637 6.893035 6.396393 0.000000 5.574289 6.516394 6.279050 2.289109 0.000000 3.803745 4.644669 4.451956 2.286471 2.375464 0.000000 2.701788 3.771198 3.404045 3.452716 2.929290 1.354069 0.000000 2.787823 3.106976 3.468929 4.126762 4.514455 2.193625 2.270737 0.000000 1.801216 2.696907 2.724463 6.404497 5.334752 4.286948 2.980274 4.066364 0.000000 2.803487 3.887243 3.092707 6.913130 5.769906 5.035005 3.686434 5.125149 1.412618 0.000000 2.748459 3.130756 3.986478 6.599519 5.216212 4.492585 3.377269 4.414175 1.417632 2.477275 0.000000 4.593082 5.293070 5.358180 7.745296 5.974371 6.011619 4.839903 6.494005 2.793788 2.450063 2.442398 0.000000 4.078084 5.022207 4.491286 7.560517 6.061365 5.835906 4.551835 6.233421 2.396606 1.398852 2.801715 1.392440 0.000000 4.040636 4.481556 5.125480 7.280932 5.553170 5.387803 4.311362 5.679973 2.402042 2.811978 1.392657 1.395358 2.393879 0.000000 1.801214 2.645180 2.638783 4.281008 4.114685 2.062648 1.310786 1.354676 2.805437 3.792991 3.318993 5.226952 4.892214 4.544441 0.000000 3.243925 4.463353 2.790750 7.214813 6.426629 5.524773 4.231875 5.533012 2.604952 1.510749 3.898710 3.793887 2.482298 4.319388 4.276351 0.000000 3.119248 2.932189 4.571119 6.554708 5.333438 4.416018 3.631536 4.017331 2.598886 3.891561 1.511196 3.793838 4.310574 2.483112 3.321646 5.202977 0.000000 6.976884 7.978599 7.573718 2.753972 1.482180 3.723605 4.321798 5.903657 6.638725 6.892259 6.521898 6.923407 7.021972 6.669346 5.541946 7.456503 6.716330 0.000000 5.185401 6.019661 6.122249 3.657024 1.481753 2.889755 2.923045 4.668774 4.573424 5.071520 4.152428 4.805013 5.154982 4.286660 4.029432 6.022072 4.293016 2.524392 0.000000 5.141842 6.054952 5.715148 1.228166 1.333404 1.455227 2.478913 3.598730 5.340391 5.889319 5.435519 6.565971 6.467580 6.068337 3.477280 6.363536 5.436477 2.394849 2.516594 0.000000 6.095074 6.761288 6.828971 8.717530 6.743157 7.192828 6.116554 7.885395 4.296956 3.825168 3.812890 1.503804 2.523129 2.517290 6.636829 4.997230 4.992860 7.466932 5.500216 7.540544 0.000000 3.827873 4.330747 4.464226 2.897608 3.578597 1.354315 2.216745 1.320205 4.780645 5.725594 4.996761 6.874311 6.690127 6.095874 2.074002 6.157419 4.612476 4.865934 4.046370 2.506339 8.152182 0.000000 7.302670 8.489865 7.631334 3.228643 2.503381 4.338032 4.740880 6.499759 6.942249 6.914686 7.083526 7.174449 7.032980 7.191542 6.006683 7.209753 7.542692 1.525434 3.525833 3.098138 7.678508 5.543479 0.000000 5.212604 6.224965 6.003319 4.649575 2.512547 3.785285 3.325806 5.439379 4.180535 4.281383 3.887271 3.771355 4.068576 3.667552 4.477065 5.219483 4.527960 3.186527 1.523722 3.538137 4.305157 5.044468 3.634254 0.000000 4.937838 5.953129 5.106637 8.160795 6.677634 6.604617 5.341059 7.111537 3.378525 2.136403 3.886192 2.141041 1.084495 3.376694 5.757867 2.626692 5.394688 7.488157 5.860872 7.124473 2.719272 7.524738 7.302817 4.612854 0.000000 4.881997 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7.140238 4.202316 2.067002 3.746512 3.940644 5.467833 5.444273 5.980848 4.808377 5.360599 5.917646 4.774030 4.958906 7.021235 4.767041 2.649163 1.092719 3.202214 5.847181 4.772282 3.891592 2.159108 6.616293 4.678151 2.235778 3.240567 1.750670 0.000000 3.228652 4.228029 2.516804 7.900045 7.276256 6.101857 4.822706 5.725857 2.960947 2.167674 4.298695 4.456664 3.212841 4.863154 4.579323 1.090554 5.481274 8.382104 6.879317 7.089557 5.693230 6.533590 8.178248 6.187113 3.378863 5.934028 8.779262 9.214789 6.483227 7.879628 0.000000 4.318230 5.517073 3.851487 7.837725 6.928284 6.320700 5.056314 6.543509 3.464818 2.133874 4.608296 3.906724 2.514639 4.739844 5.265564 1.090275 6.017222 7.807131 6.506583 6.997576 4.848446 7.073248 7.409138 5.495363 2.187275 5.795859 8.098434 8.749973 6.375652 7.468127 1.768567 0.000000 3.162045 4.544351 2.503248 6.406453 5.874853 4.880515 3.694818 5.010166 2.943492 2.165803 4.273345 4.451696 3.220549 4.846111 3.825286 1.091082 5.440366 6.868432 5.712312 5.670562 5.675416 5.520791 6.533318 5.043170 3.398521 5.910598 7.352939 7.691536 5.493042 6.769289 1.756347 1.769050 0.000000 4.189291 3.993886 5.632072 6.926417 5.475152 4.961917 4.324396 4.838780 3.461554 4.608455 2.136686 3.922299 4.742331 2.529515 4.219696 6.018959 1.089954 6.756351 4.265362 5.779205 4.859502 5.242756 7.709056 4.536911 5.799142 2.215703 6.646516 7.336300 3.370046 4.497549 6.378937 6.733901 6.295654 0.000000 3.192688 2.517497 4.599499 7.350921 6.321554 5.143956 4.358492 4.291255 2.991572 4.310146 2.162210 4.411767 4.839136 3.161703 3.750594 5.519978 1.090837 7.736092 5.354218 6.294117 5.625345 5.108928 8.545734 5.591338 5.907509 3.310361 7.831955 8.290611 4.354915 5.829232 5.588141 6.385454 5.834913 1.769807 0.000000 2.938757 2.837903 4.389272 5.648844 4.663830 3.516013 2.952810 3.082050 2.907083 4.250409 2.179634 4.495255 4.854838 3.271184 2.594694 5.409168 1.092119 6.100058 3.833133 4.594372 5.733239 3.586691 6.990056 4.380607 5.921434 3.475835 6.272285 6.585944 2.770349 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8.403172 6.533127 1.093264 4.474525 8.133847 8.422809 2.497329 2.485335 5.368515 4.572432 9.173303 8.305762 7.516149 8.641909 9.565045 8.003481 8.854346 9.213715 7.613838 6.735896 1.773012 0.000000 7.086898 8.303593 7.257255 2.717522 2.784043 4.060939 4.557090 6.126380 6.969246 6.954384 7.285206 7.573262 7.267094 7.571193 5.737074 7.069332 7.730961 2.173146 4.025360 2.883937 8.234418 5.156046 1.092054 4.232743 7.540729 8.050320 3.074872 2.528165 4.760465 4.557475 7.970546 7.328456 6.266144 8.031968 8.668083 7.094686 8.686445 9.092583 7.631493 5.400086 1.774463 1.769884 0.000000 4.485619 5.654388 5.102861 4.598881 2.814432 3.509112 2.769577 5.010762 3.485394 3.415572 3.547856 3.444886 3.382614 3.512566 3.906002 4.199933 4.423875 3.640564 2.170122 3.511088 4.223384 4.767762 3.778380 1.090860 3.895958 4.090189 3.726827 4.646868 2.519866 3.071187 5.188307 4.491428 3.968253 4.677997 5.410549 4.285819 4.806139 5.053762 3.822601 5.632411 3.100723 4.723006 4.144172 0.000000 5.342450 6.205040 6.268361 5.609588 3.437416 4.508151 3.902547 5.888901 4.051705 4.180371 3.472277 3.077736 3.714745 2.929949 4.872936 5.337150 4.142658 4.130621 2.144672 4.447625 3.445951 5.656062 4.670722 1.092481 4.317631 3.048579 3.762820 5.087650 2.482254 2.473125 6.259539 5.578594 5.380083 3.975373 5.196862 4.235503 4.287119 4.023277 2.829671 6.446071 4.074711 5.441459 5.317581 1.769771 0.000000 6.195526 7.273722 6.863970 4.898231 2.779135 4.502976 4.192109 6.341913 5.151706 5.059287 4.924985 4.452958 4.705065 4.566362 5.419024 5.849897 5.608322 2.909951 2.173113 3.946288 4.711335 5.819698 3.112274 1.092419 5.047023 4.807464 2.546119 3.974052 3.075397 2.513987 6.879783 5.966109 5.627281 5.560642 6.674028 5.460675 5.311024 5.458026 3.926769 6.487727 2.432001 3.774361 3.900789 1.776606 1.769057 0.000000 C16H22N4O3S 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 0 328.26119999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;6;7;8;2;3;4;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7181,-1.9346,.2455;2.3686,-2.7051,-.8298;1.9115,-2.4337,1.6177;-4.2192,-1.0846,.3899;-3.1137,.7828,-.3387;-2.0125,-1.3146,-.1627;-.7767,-.8984,.202;-.7105,-3.0316,-.5735;2.1147,-.1842,.0942;2.435,.5898,1.2316;2.0152,.3834,-1.2011;2.5925,2.5492,-.2309;2.6755,1.9522,1.0244;2.2652,1.7478,-1.3252;-.0539,-1.9557,-.077;2.5316,.0832,2.6516;1.6433,-.3744,-2.4545;-4.267,1.6435,.0165;-2.0022,1.4266,-1.0773;-3.2147,-.5075,-.0178;2.7962,4.0292,-.4032;-1.955,-2.5922,-.6082;-4.3407,1.9408,1.5109;-1.1749,2.3764,-.22;2.9259,2.5641,1.884;2.1862,2.2,-2.3079;-4.1503,2.5653,-.5518;-5.1809,1.1559,-.3267;-1.3744,.6596,-1.5227;-2.4687,1.9729,-1.9007;3.3059,-.6771,2.7597;2.7724,.9156,3.3133;1.593,-.3616,2.9856;1.4878,.3307,-3.271;2.4297,-1.0724,-2.7451;.7243,-.9533,-2.3402;3.3515,4.4577,.4331;3.3284,4.2503,-1.3314;1.8256,4.5351,-.4555;-2.8231,-3.1327,-.9498;-3.4424,2.461,1.85;-5.2061,2.578,1.7114;-4.4526,1.0221,2.0906;-.6774,1.842,.5905;-.4092,2.8434,-.8438;-1.7955,3.168,.2061; 0.2911511 0.1919126 0.1433035 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= 668 RedAO= T EigKep= 1.02D-06 NBF= 668 NBsUse= 666 1.00D-06 EigRej= 3.41D-07 NBFU= 666 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= 688 684 684 684 688 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1466.15203672748 -1466.15203672741 0.000000000072 -1466.15203673 2 1.461134253813e+03 -8.285268315789e+03 2.932183023329e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245750755 LenY= 4245271199 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. PT2037.500S 2022-11-14T22:11:33.000 -89.07660 -19.13799 -19.13734 -19.12237 -14.43445 -14.37963 -14.36920 -14.34639 -10.33555 -10.27337 -10.27116 -10.22040 -10.21068 -10.21012 -10.20967 -10.20728 -10.19550 -10.17551 -10.17544 -10.16645 -10.16330 -10.16299 -10.15775 -10.15553 -8.14013 -6.10289 -6.10206 -6.10103 -1.13723 -1.12632 -1.07464 -1.02560 -0.96613 -0.93742 -0.88850 -0.87716 -0.80571 -0.79792 -0.77384 -0.76515 -0.74754 -0.70877 -0.70121 -0.68691 -0.68371 -0.64703 -0.63624 -0.62714 -0.60033 -0.59443 -0.58236 -0.54801 -0.54322 -0.51826 -0.51048 -0.50264 -0.48702 -0.48536 -0.47489 -0.46880 -0.45888 -0.45617 -0.44630 -0.43703 -0.43526 -0.42739 -0.41737 -0.41495 -0.41386 -0.40385 -0.40004 -0.39509 -0.38982 -0.38608 -0.37951 -0.37519 -0.37344 -0.36444 -0.35892 -0.35819 -0.35346 -0.35252 -0.34842 -0.34528 -0.33269 -0.32701 -0.32469 -0.31802 -0.31159 -0.29716 -0.26987 -0.26272 -0.25592 -0.05796 -0.04970 -0.02319 -0.01521 0.00129 0.00752 0.01368 0.01676 0.02082 0.03017 0.03211 0.03229 0.03466 0.03868 0.04174 0.04523 0.05078 0.05127 0.05681 0.06020 0.06291 0.06518 0.06905 0.07249 0.07637 0.07863 0.07911 0.08061 0.08483 0.08951 0.09068 0.09375 0.09672 0.09800 0.10239 0.10684 0.10792 0.11196 0.11508 0.11985 0.12488 0.12732 0.12991 0.13087 0.13398 0.13828 0.14254 0.14486 0.14625 0.15032 0.15188 0.15986 0.16179 0.16234 0.16346 0.16943 0.17102 0.17296 0.17921 0.18076 0.18219 0.18283 0.18640 0.18971 0.19037 0.19295 0.19494 0.19967 0.20305 0.20414 0.20698 0.21105 0.21296 0.21503 0.21851 0.22032 0.22327 0.22592 0.23020 0.23163 0.23424 0.23580 0.23807 0.23938 0.24758 0.24971 0.25013 0.25299 0.25612 0.25815 0.26260 0.26430 0.26525 0.26796 0.27200 0.27338 0.27567 0.27930 0.28219 0.28479 0.28932 0.29129 0.29421 0.29767 0.30332 0.30578 0.30887 0.31425 0.31593 0.31853 0.31997 0.32435 0.32719 0.32844 0.33062 0.33642 0.33965 0.34041 0.34498 0.35021 0.35359 0.35412 0.36014 0.36313 0.36747 0.36996 0.37296 0.38068 0.38489 0.38675 0.39106 0.39486 0.39830 0.40007 0.41133 0.41346 0.41464 0.42030 0.42835 0.43216 0.43840 0.44177 0.44780 0.45638 0.45910 0.46528 0.46921 0.47331 0.47540 0.48248 0.49386 0.49854 0.50744 0.51426 0.52397 0.52862 0.53674 0.53882 0.54975 0.55656 0.56021 0.56616 0.57844 0.58235 0.58254 0.59014 0.59483 0.60129 0.60638 0.61242 0.61608 0.62576 0.63235 0.63488 0.64018 0.65090 0.65445 0.65758 0.66213 0.66570 0.67542 0.67643 0.67996 0.68476 0.68684 0.69060 0.69861 0.70129 0.70254 0.70695 0.71292 0.71627 0.71869 0.72087 0.72513 0.72539 0.73345 0.73509 0.74271 0.74571 0.74977 0.75844 0.76131 0.77223 0.77915 0.78654 0.79237 0.79973 0.80471 0.81386 0.81601 0.82255 0.83691 0.84316 0.84637 0.85629 0.86009 0.86975 0.87274 0.88322 0.90515 0.90789 0.91894 0.92157 0.92585 0.92861 0.93717 0.93909 0.95166 0.95538 0.96126 0.97332 0.98354 0.98548 0.99093 0.99560 1.00045 1.00563 1.01875 1.02441 1.03300 1.03746 1.04485 1.05183 1.05567 1.06958 1.07444 1.07847 1.08668 1.10308 1.10625 1.11828 1.12349 1.13229 1.14549 1.15087 1.15684 1.17160 1.17590 1.18153 1.19086 1.19879 1.19956 1.21109 1.22126 1.24209 1.25222 1.25646 1.27059 1.28148 1.29478 1.29943 1.30671 1.32157 1.32317 1.32736 1.34500 1.36056 1.36613 1.37027 1.37496 1.37857 1.39104 1.39786 1.41153 1.41345 1.43719 1.44239 1.45124 1.47392 1.48165 1.49110 1.49806 1.50195 1.50506 1.51645 1.52566 1.52773 1.53317 1.54952 1.55055 1.55518 1.56963 1.57158 1.57543 1.58294 1.58520 1.59266 1.59908 1.60311 1.61097 1.61380 1.61847 1.62713 1.63540 1.64677 1.64933 1.66100 1.66704 1.67110 1.67469 1.67954 1.68681 1.69850 1.70241 1.70899 1.71237 1.71680 1.72552 1.73867 1.74584 1.76725 1.77594 1.77697 1.78171 1.79191 1.79741 1.80434 1.81156 1.82037 1.82626 1.83138 1.83601 1.84147 1.85169 1.85568 1.86107 1.87095 1.87975 1.89652 1.90155 1.90965 1.91555 1.92503 1.93522 1.94595 1.96617 1.97412 1.99480 2.01297 2.02003 2.02860 2.03401 2.04819 2.05811 2.06379 2.07474 2.08515 2.09296 2.09690 2.11097 2.12691 2.13969 2.14518 2.15563 2.16590 2.17907 2.18773 2.19329 2.22755 2.23581 2.24926 2.25917 2.26743 2.27054 2.27800 2.28202 2.29562 2.30778 2.31812 2.33499 2.34625 2.36240 2.37076 2.39041 2.39112 2.41733 2.42973 2.44904 2.45154 2.46489 2.47163 2.47592 2.48477 2.49833 2.50405 2.52126 2.52630 2.53079 2.54989 2.55416 2.55621 2.56569 2.56922 2.57986 2.58832 2.59607 2.59653 2.60873 2.61673 2.62184 2.62799 2.63433 2.64861 2.65730 2.65892 2.66480 2.67507 2.67635 2.68410 2.69421 2.70023 2.71106 2.72162 2.73639 2.74343 2.74768 2.75294 2.78095 2.78494 2.79257 2.80002 2.80839 2.82280 2.82702 2.83201 2.83912 2.84099 2.84915 2.86121 2.86685 2.87278 2.87786 2.88283 2.89122 2.89896 2.90215 2.91093 2.92547 2.93096 2.94016 2.94083 2.95208 2.95842 2.96101 2.97476 2.98593 2.99437 2.99845 3.00913 3.01868 3.03984 3.06683 3.08237 3.10465 3.11231 3.13269 3.15646 3.16233 3.19314 3.19690 3.21460 3.27446 3.28364 3.29128 3.31782 3.33616 3.37232 3.40138 3.41198 3.47451 3.49330 3.51985 3.53056 3.57344 3.59720 3.60153 3.64405 3.65917 3.67666 3.68949 3.72382 3.77214 3.80397 3.80874 3.81065 3.81231 3.81562 3.82734 3.84005 3.84457 3.84540 3.85180 3.87250 3.89029 3.89703 3.94316 3.99076 3.99379 4.02400 4.05397 4.13112 4.20033 4.20167 4.27923 4.30156 4.35274 4.36418 4.45934 4.64491 4.72111 4.83249 4.84129 4.89406 5.05539 5.07652 5.08230 5.11002 5.15193 5.17144 5.17754 5.26946 5.30052 5.41357 5.77117 8.23450 17.41554 17.49721 17.54082 23.61140 23.83401 23.86542 23.88495 23.90660 23.91812 23.92443 23.92678 23.95823 23.97732 23.99830 24.00422 24.01042 24.05195 24.09594 24.16744 35.44682 35.52615 35.56576 35.67540 49.88552 49.94846 50.01427 189.35567 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.088598 -0.243740 -0.143507 -0.425138 0.108525 -0.072999 0.162189 -0.018404 -0.530937 0.350172 0.652709 0.789972 -1.026277 -0.883576 -1.202738 -0.444669 -0.623036 -0.241415 -0.456329 0.287752 -0.349521 0.100411 -0.401313 -0.413285 0.155959 0.156174 0.190234 0.185367 0.178493 0.203824 0.193124 0.163849 0.179416 0.170473 0.217063 0.206847 0.163926 0.170720 0.189258 0.211847 0.156256 0.164317 0.158658 0.182318 0.172758 0.165674 -0.00000 -3.9583 13.9736 -3.9744 15.0574 -159.0072 -159.7574 -145.2929 11.5953 9.0701 1.6407 -4.3214 -5.0716 9.3929 11.5953 9.0701 1.6407 -6.0631 126.4006 -13.5746 -58.6962 108.0985 -20.3235 -1.4765 26.4287 -10.6860 -8.5153 -6264.1294 -3773.2157 -1320.4919 -204.9570 147.2602 220.8117 -24.3124 6.1238 3.6747 -1521.2383 -1177.6263 -853.0777 51.9404 32.9468 53.8101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS5 APULGAR 2022-11-14T00:00:00.000 0 Wavefunction cafenstrole CONF88 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1466.1520367 RMSD=2.412e-10 Dipole=-0.5104256,-5.850142,-0.7806253 Quadrupole=-3.3002714,-4.8452572,8.1455286,-5.345018,-7.6939405,-4.4508098 PG=C01[X(C16H22N4O3S1)] 0 1.3483412894 2.1442458072 0.3457999567 0 2.0910656818 2.5271881522 1.5601875983 0 1.2070275976 3.1819920012 -0.68982509 0 -4.3465913453 0.2701640815 0.5720840181 0 -2.8918427079 -1.4737386617 0.2848033694 0 -2.1223583367 0.6886314808 0.8970764184 0 -0.9377592249 0.7081001531 0.2414471443 0 -0.9954026087 2.3140194044 1.8458000663 0 1.9868465608 0.5976812436 -0.321154453 0 2.1768572134 0.428420921 -1.7106642285 0 2.2132491516 -0.4516983119 0.6047100729 0 2.8633462634 -1.8810832338 -1.2659959485 0 2.6247397454 -0.8248411192 -2.1413864059 0 2.6546529103 -1.6713403767 0.097631367 0 -0.3155601933 1.6828720533 0.8585750671 0 1.9311766961 1.4731181228 -2.7739664743 0 1.9975921336 -0.3538836301 2.0972371549 0 -3.9725373832 -2.3272245901 -0.2633914397 0 -1.5853946952 -2.127351924 0.532948858 0 -3.2168196936 -0.2114686198 0.5659266051 0 3.2837004177 -3.2325588315 -1.7741718707 0 -2.1431500141 1.6616626778 1.8388546595 0 -4.2957382765 -2.0043389515 -1.7188073686 0 -0.825459884 -2.4665434743 -0.7434436139 0 2.779973331 -0.9751488157 -3.2041369179 0 2.8258303628 -2.487439476 0.7912371883 0 -3.6314251652 -3.356953592 -0.1664456856 0 -4.8573192527 -2.2105719582 0.3646389086 0 -0.9863761529 -1.4978514687 1.1853115351 0 -1.8099364648 -3.0398096701 1.0906552192 0 2.5663982019 2.3489667048 -2.637255485 0 2.1434082964 1.0440399172 -3.7535325631 0 0.8966778234 1.8198501542 -2.7669635317 0 2.0944567508 -1.3440050891 2.5425193409 0 2.7297198075 0.3077425331 2.5621726061 0 1.0076628898 0.0278958606 2.3560967488 0 3.7165997735 -3.1682992715 -2.774129461 0 4.0094036313 -3.6995753669 -1.1040323433 0 2.4143164315 -3.8974299344 -1.8273525393 0 -2.9904487307 1.8351752925 2.4826095897 0 -3.4212515599 -2.154760931 -2.3553816009 0 -5.0950639368 -2.6636985361 -2.0674477618 0 -4.6341024687 -0.9717726607 -1.8278863162 0 -0.5667426812 -1.5637907635 -1.2984924499 0 0.0997534073 -2.9842213554 -0.479804521 0 -1.4106997188 -3.1244624798 -1.3899847281 Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C16H22N4O3S)] 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 0 328.26119999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;6;7;8;2;3;4;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3483,2.1442,.3458;2.0911,2.5272,1.5602;1.207,3.182,-.6898;-4.3466,.2702,.5721;-2.8918,-1.4737,.2848;-2.1224,.6886,.8971;-.9378,.7081,.2414;-.9954,2.314,1.8458;1.9868,.5977,-.3212;2.1769,.4284,-1.7107;2.2132,-.4517,.6047;2.8633,-1.8811,-1.266;2.6247,-.8248,-2.1414;2.6547,-1.6713,.0976;-.3156,1.6829,.8586;1.9312,1.4731,-2.774;1.9976,-.3539,2.0972;-3.9725,-2.3272,-.2634;-1.5854,-2.1274,.5329;-3.2168,-.2115,.5659;3.2837,-3.2326,-1.7742;-2.1431,1.6617,1.8389;-4.2957,-2.0043,-1.7188;-.8255,-2.4665,-.7434;2.78,-.9751,-3.2041;2.8258,-2.4874,.7912;-3.6314,-3.357,-.1664;-4.8573,-2.2106,.3646;-.9864,-1.4979,1.1853;-1.8099,-3.0398,1.0907;2.5664,2.349,-2.6373;2.1434,1.044,-3.7535;.8967,1.8198,-2.767;2.0945,-1.344,2.5425;2.7297,.3077,2.5622;1.0077,.0279,2.3561;3.7166,-3.1683,-2.7741;4.0094,-3.6996,-1.104;2.4143,-3.8974,-1.8274;-2.9904,1.8352,2.4826;-3.4213,-2.1548,-2.3554;-5.0951,-2.6637,-2.0674;-4.6341,-.9718,-1.8279;-.5667,-1.5638,-1.2985;.0998,-2.9842,-.4798;-1.4107,-3.1245,-1.39; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/cafenstr #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 cafenstrole CONF88 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 32 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 2 2 2 2 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 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 692 A 668 A 668 1054 692 93 93 2425.8474636339 46 46 46 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 -0.0580490428 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.474117 0.000000 1.472890 2.504566 0.000000 5.999637 6.893035 6.396393 0.000000 5.574289 6.516394 6.279050 2.289109 0.000000 3.803745 4.644669 4.451956 2.286471 2.375464 0.000000 2.701788 3.771198 3.404045 3.452716 2.929290 1.354069 0.000000 2.787823 3.106976 3.468929 4.126762 4.514455 2.193625 2.270737 0.000000 1.801216 2.696907 2.724463 6.404497 5.334752 4.286948 2.980274 4.066364 0.000000 2.803487 3.887243 3.092707 6.913130 5.769906 5.035005 3.686434 5.125149 1.412618 0.000000 2.748459 3.130756 3.986478 6.599519 5.216212 4.492585 3.377269 4.414175 1.417632 2.477275 0.000000 4.593082 5.293070 5.358180 7.745296 5.974371 6.011619 4.839903 6.494005 2.793788 2.450063 2.442398 0.000000 4.078084 5.022207 4.491286 7.560517 6.061365 5.835906 4.551835 6.233421 2.396606 1.398852 2.801715 1.392440 0.000000 4.040636 4.481556 5.125480 7.280932 5.553170 5.387803 4.311362 5.679973 2.402042 2.811978 1.392657 1.395358 2.393879 0.000000 1.801214 2.645180 2.638783 4.281008 4.114685 2.062648 1.310786 1.354676 2.805437 3.792991 3.318993 5.226952 4.892214 4.544441 0.000000 3.243925 4.463353 2.790750 7.214813 6.426629 5.524773 4.231875 5.533012 2.604952 1.510749 3.898710 3.793887 2.482298 4.319388 4.276351 0.000000 3.119248 2.932189 4.571119 6.554708 5.333438 4.416018 3.631536 4.017331 2.598886 3.891561 1.511196 3.793838 4.310574 2.483112 3.321646 5.202977 0.000000 6.976884 7.978599 7.573718 2.753972 1.482180 3.723605 4.321798 5.903657 6.638725 6.892259 6.521898 6.923407 7.021972 6.669346 5.541946 7.456503 6.716330 0.000000 5.185401 6.019661 6.122249 3.657024 1.481753 2.889755 2.923045 4.668774 4.573424 5.071520 4.152428 4.805013 5.154982 4.286660 4.029432 6.022072 4.293016 2.524392 0.000000 5.141842 6.054952 5.715148 1.228166 1.333404 1.455227 2.478913 3.598730 5.340391 5.889319 5.435519 6.565971 6.467580 6.068337 3.477280 6.363536 5.436477 2.394849 2.516594 0.000000 6.095074 6.761288 6.828971 8.717530 6.743157 7.192828 6.116554 7.885395 4.296956 3.825168 3.812890 1.503804 2.523129 2.517290 6.636829 4.997230 4.992860 7.466932 5.500216 7.540544 0.000000 3.827873 4.330747 4.464226 2.897608 3.578597 1.354315 2.216745 1.320205 4.780645 5.725594 4.996761 6.874311 6.690127 6.095874 2.074002 6.157419 4.612476 4.865934 4.046370 2.506339 8.152182 0.000000 7.302670 8.489865 7.631334 3.228643 2.503381 4.338032 4.740880 6.499759 6.942249 6.914686 7.083526 7.174449 7.032980 7.191542 6.006683 7.209753 7.542692 1.525434 3.525833 3.098138 7.678508 5.543479 0.000000 5.212604 6.224965 6.003319 4.649575 2.512547 3.785285 3.325806 5.439379 4.180535 4.281383 3.887271 3.771355 4.068576 3.667552 4.477065 5.219483 4.527960 3.186527 1.523722 3.538137 4.305157 5.044468 3.634254 0.000000 4.937838 5.953129 5.106637 8.160795 6.677634 6.604617 5.341059 7.111537 3.378525 2.136403 3.886192 2.141041 1.084495 3.376694 5.757867 2.626692 5.394688 7.488157 5.860872 7.124473 2.719272 7.524738 7.302817 4.612854 0.000000 4.881997 5.126173 6.079188 7.687395 5.828881 5.880748 4.967731 6.226390 3.385156 3.896526 2.134078 2.145060 3.377122 1.084624 5.221529 5.403434 2.635085 6.881549 4.433428 6.460993 2.710382 6.557691 7.566403 3.960758 4.272252 0.000000 7.437988 8.387567 8.151218 3.769996 2.072946 4.446923 4.893554 6.569451 6.872267 7.102803 6.572321 6.750501 7.032182 6.513510 6.119270 7.814813 6.769677 1.089081 2.487431 3.256124 7.100649 5.605596 2.163494 2.999866 7.483755 6.585542 0.000000 7.581228 8.494455 8.183394 2.541245 2.100570 4.021055 4.888433 6.130266 7.429617 7.794280 7.290007 7.897861 8.011343 7.536033 6.002537 8.336912 7.310198 1.091269 3.277307 2.593872 8.479102 4.953204 2.167638 4.189183 8.520016 7.699963 1.760414 0.000000 4.406876 5.080563 5.498008 3.846163 2.107676 2.480775 2.399889 3.868680 3.937099 4.701409 3.416012 4.579971 4.955807 3.803977 3.267071 5.745838 3.323302 3.421076 1.086587 2.648263 5.477345 3.427503 4.431965 2.164337 5.807397 3.958219 3.504253 4.020656 0.000000 6.115878 6.813937 7.140238 4.202316 2.067002 3.746512 3.940644 5.467833 5.444273 5.980848 4.808377 5.360599 5.917646 4.774030 4.958906 7.021235 4.767041 2.649163 1.092719 3.202214 5.847181 4.772282 3.891592 2.159108 6.616293 4.678151 2.235778 3.240567 1.750670 0.000000 3.228652 4.228029 2.516804 7.900045 7.276256 6.101857 4.822706 5.725857 2.960947 2.167674 4.298695 4.456664 3.212841 4.863154 4.579323 1.090554 5.481274 8.382104 6.879317 7.089557 5.693230 6.533590 8.178248 6.187113 3.378863 5.934028 8.779262 9.214789 6.483227 7.879628 0.000000 4.318230 5.517073 3.851487 7.837725 6.928284 6.320700 5.056314 6.543509 3.464818 2.133874 4.608296 3.906724 2.514639 4.739844 5.265564 1.090275 6.017222 7.807131 6.506583 6.997576 4.848446 7.073248 7.409138 5.495363 2.187275 5.795859 8.098434 8.749973 6.375652 7.468127 1.768567 0.000000 3.162045 4.544351 2.503248 6.406453 5.874853 4.880515 3.694818 5.010166 2.943492 2.165803 4.273345 4.451696 3.220549 4.846111 3.825286 1.091082 5.440366 6.868432 5.712312 5.670562 5.675416 5.520791 6.533318 5.043170 3.398521 5.910598 7.352939 7.691536 5.493042 6.769289 1.756347 1.769050 0.000000 4.189291 3.993886 5.632072 6.926417 5.475152 4.961917 4.324396 4.838780 3.461554 4.608455 2.136686 3.922299 4.742331 2.529515 4.219696 6.018959 1.089954 6.756351 4.265362 5.779205 4.859502 5.242756 7.709056 4.536911 5.799142 2.215703 6.646516 7.336300 3.370046 4.497549 6.378937 6.733901 6.295654 0.000000 3.192688 2.517497 4.599499 7.350921 6.321554 5.143956 4.358492 4.291255 2.991572 4.310146 2.162210 4.411767 4.839136 3.161703 3.750594 5.519978 1.090837 7.736092 5.354218 6.294117 5.625345 5.108928 8.545734 5.591338 5.907509 3.310361 7.831955 8.290611 4.354915 5.829232 5.588141 6.385454 5.834913 1.769807 0.000000 2.938757 2.837903 4.389272 5.648844 4.663830 3.516013 2.952810 3.082050 2.907083 4.250409 2.179634 4.495255 4.854838 3.271184 2.594694 5.409168 1.092119 6.100058 3.833133 4.594372 5.733239 3.586691 6.990056 4.380607 5.921434 3.475835 6.272285 6.585944 2.770349 4.353278 5.722813 6.296828 5.428551 1.760110 1.756776 0.000000 6.600435 7.339431 7.139221 9.382709 7.476638 7.902348 6.766331 8.579192 4.815780 4.054400 4.588741 2.158572 2.661638 3.408171 7.279335 4.972976 5.882698 8.132284 6.334941 8.244460 1.091534 8.885090 8.164929 5.024585 2.423238 3.737496 7.799300 9.180479 6.370679 6.745048 5.637546 4.601952 5.730065 5.850312 6.444604 6.623687 0.000000 6.582819 7.039224 7.441831 9.401641 7.383117 7.801237 6.761090 8.361395 4.813528 4.557037 4.085912 2.155596 3.355219 2.719022 7.178292 5.819318 5.048680 8.142568 6.037662 8.195972 1.092628 8.675101 8.498656 5.002629 3.653004 2.542079 7.705759 9.110044 5.920008 6.254332 6.404522 5.744883 6.551218 4.744794 5.580076 5.905674 1.776855 0.000000 6.508513 7.270188 7.271157 8.296747 6.204096 7.002563 6.060301 7.981249 4.759978 4.333935 4.222372 2.140655 3.095755 2.952761 6.768028 5.474695 5.304035 6.760431 4.970099 7.143094 1.095769 8.069392 6.972834 3.703842 3.250995 3.002404 6.292990 7.779910 5.137979 5.205247 6.300519 5.310526 5.989440 5.071299 6.086944 5.906615 1.767473 1.762567 0.000000 4.846295 5.210713 5.431120 2.817533 3.973536 2.140574 3.241395 2.148261 5.845165 6.801732 5.986215 7.882229 7.745151 7.060520 3.133004 7.210068 5.460865 5.082381 4.634326 2.813124 9.119598 1.078166 5.839311 5.796497 8.575242 7.441427 5.864004 4.933465 4.099800 5.205442 7.573345 8.116148 6.532075 5.997253 5.921124 4.389437 9.881931 9.617453 8.980536 0.000000 6.966122 8.224231 7.257822 3.912361 2.777524 4.511151 4.594260 6.595807 6.400121 6.198977 6.588639 6.384186 6.194231 6.570204 5.890863 6.479599 7.241052 2.170272 3.422510 3.514572 6.815852 5.812938 1.092053 3.071431 6.369228 7.002708 2.506169 3.076348 4.347028 3.905742 7.497664 6.569063 5.883149 7.420903 8.251104 6.824757 7.221602 7.692006 6.113065 6.285805 0.000000 8.393900 9.578387 8.705533 4.016826 3.435589 5.372476 5.829512 7.543103 7.989968 7.910078 8.089797 8.036859 7.936135 8.107432 7.092104 8.184160 8.543162 2.151255 4.400853 4.059051 8.403172 6.533127 1.093264 4.474525 8.133847 8.422809 2.497329 2.485335 5.368515 4.572432 9.173303 8.305762 7.516149 8.641909 9.565045 8.003481 8.854346 9.213715 7.613838 6.735896 1.773012 0.000000 7.086898 8.303593 7.257255 2.717522 2.784043 4.060939 4.557090 6.126380 6.969246 6.954384 7.285206 7.573262 7.267094 7.571193 5.737074 7.069332 7.730961 2.173146 4.025360 2.883937 8.234418 5.156046 1.092054 4.232743 7.540729 8.050320 3.074872 2.528165 4.760465 4.557475 7.970546 7.328456 6.266144 8.031968 8.668083 7.094686 8.686445 9.092583 7.631493 5.400086 1.774463 1.769884 0.000000 4.485619 5.654388 5.102861 4.598881 2.814432 3.509112 2.769577 5.010762 3.485394 3.415572 3.547856 3.444886 3.382614 3.512566 3.906002 4.199933 4.423875 3.640564 2.170122 3.511088 4.223384 4.767762 3.778380 1.090860 3.895958 4.090189 3.726827 4.646868 2.519866 3.071187 5.188307 4.491428 3.968253 4.677997 5.410549 4.285819 4.806139 5.053762 3.822601 5.632411 3.100723 4.723006 4.144172 0.000000 5.342450 6.205040 6.268361 5.609588 3.437416 4.508151 3.902547 5.888901 4.051705 4.180371 3.472277 3.077736 3.714745 2.929949 4.872936 5.337150 4.142658 4.130621 2.144672 4.447625 3.445951 5.656062 4.670722 1.092481 4.317631 3.048579 3.762820 5.087650 2.482254 2.473125 6.259539 5.578594 5.380083 3.975373 5.196862 4.235503 4.287119 4.023277 2.829671 6.446071 4.074711 5.441459 5.317581 1.769771 0.000000 6.195526 7.273722 6.863970 4.898231 2.779135 4.502976 4.192109 6.341913 5.151706 5.059287 4.924985 4.452958 4.705065 4.566362 5.419024 5.849897 5.608322 2.909951 2.173113 3.946288 4.711335 5.819698 3.112274 1.092419 5.047023 4.807464 2.546119 3.974052 3.075397 2.513987 6.879783 5.966109 5.627281 5.560642 6.674028 5.460675 5.311024 5.458026 3.926769 6.487727 2.432001 3.774361 3.900789 1.776606 1.769057 0.000000 C16H22N4O3S 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 0 328.26119999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;6;7;8;2;3;4;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7181,-1.9346,.2455;2.3686,-2.7051,-.8298;1.9115,-2.4337,1.6177;-4.2192,-1.0846,.3899;-3.1137,.7828,-.3387;-2.0125,-1.3146,-.1627;-.7767,-.8984,.202;-.7105,-3.0316,-.5735;2.1147,-.1842,.0942;2.435,.5898,1.2316;2.0152,.3834,-1.2011;2.5925,2.5492,-.2309;2.6755,1.9522,1.0244;2.2652,1.7478,-1.3252;-.0539,-1.9557,-.077;2.5316,.0832,2.6516;1.6433,-.3744,-2.4545;-4.267,1.6435,.0165;-2.0022,1.4266,-1.0773;-3.2147,-.5075,-.0178;2.7962,4.0292,-.4032;-1.955,-2.5922,-.6082;-4.3407,1.9408,1.5109;-1.1749,2.3764,-.22;2.9259,2.5641,1.884;2.1862,2.2,-2.3079;-4.1503,2.5653,-.5518;-5.1809,1.1559,-.3267;-1.3744,.6596,-1.5227;-2.4687,1.9729,-1.9007;3.3059,-.6771,2.7597;2.7724,.9156,3.3133;1.593,-.3616,2.9856;1.4878,.3307,-3.271;2.4297,-1.0724,-2.7451;.7243,-.9533,-2.3402;3.3515,4.4577,.4331;3.3284,4.2503,-1.3314;1.8256,4.5351,-.4555;-2.8231,-3.1327,-.9498;-3.4424,2.461,1.85;-5.2061,2.578,1.7114;-4.4526,1.0221,2.0906;-.6774,1.842,.5905;-.4092,2.8434,-.8438;-1.7955,3.168,.2061; 0.2911511 0.1919126 0.1433035 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= 668 RedAO= T EigKep= 1.02D-06 NBF= 668 NBsUse= 666 1.00D-06 EigRej= 3.41D-07 NBFU= 666 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= 688 684 684 684 688 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1466.15203672748 -1466.15203672736 0.000000000119 -1466.15203673 2 1.461134253813e+03 -8.285268315788e+03 2.932183023329e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245750755 LenY= 4245271199 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 4.7048 263.53 0.0389 0.000 92 96 -0.19475 93 94 0.63309 93 95 0.22971 -1465.97913823 2 Singlet-A 4.9077 252.63 0.0135 0.000 92 94 -0.37627 92 96 -0.14423 93 94 -0.24984 93 95 0.50800 3 Singlet-A 4.9332 251.33 0.0164 0.000 92 94 0.57367 92 96 -0.13407 93 94 -0.14267 93 95 0.33228 4 Singlet-A 5.1141 242.43 0.0465 0.000 91 94 0.67693 91 95 -0.14773 5 Singlet-A 5.2955 234.13 0.2173 0.000 92 95 0.65369 93 96 0.21939 6 Singlet-A 5.4604 227.06 0.0039 0.000 91 94 0.15254 91 95 0.68100 7 Singlet-A 5.5589 223.04 0.0281 0.000 88 94 -0.16123 89 94 0.28182 89 95 -0.14678 90 94 0.51626 90 95 -0.22025 8 Singlet-A 5.8638 211.44 0.0465 0.000 92 96 -0.19705 93 95 -0.13287 93 96 0.34272 93 97 0.55346 9 Singlet-A 5.9679 207.75 0.0687 0.000 87 94 -0.10679 88 94 0.19831 90 94 0.28811 90 95 0.42256 92 96 0.24332 92 97 0.18176 93 96 0.20555 93 97 -0.12326 10 Singlet-A 5.9889 207.02 0.0792 0.000 89 94 0.11444 90 94 -0.18603 90 95 -0.25523 92 96 0.38482 92 97 0.40618 93 96 0.13287 93 97 0.10537 PT57700.500S 2022-11-14T22:51:46.000 -89.07660 -19.13799 -19.13734 -19.12237 -14.43445 -14.37963 -14.36920 -14.34639 -10.33555 -10.27337 -10.27116 -10.22040 -10.21068 -10.21012 -10.20967 -10.20728 -10.19550 -10.17551 -10.17544 -10.16645 -10.16330 -10.16299 -10.15775 -10.15553 -8.14013 -6.10289 -6.10206 -6.10103 -1.13723 -1.12632 -1.07464 -1.02560 -0.96613 -0.93742 -0.88850 -0.87716 -0.80571 -0.79792 -0.77384 -0.76515 -0.74754 -0.70877 -0.70121 -0.68691 -0.68371 -0.64703 -0.63624 -0.62714 -0.60033 -0.59443 -0.58236 -0.54801 -0.54322 -0.51826 -0.51048 -0.50264 -0.48702 -0.48536 -0.47489 -0.46880 -0.45888 -0.45617 -0.44630 -0.43703 -0.43526 -0.42739 -0.41737 -0.41495 -0.41386 -0.40385 -0.40004 -0.39509 -0.38982 -0.38608 -0.37951 -0.37519 -0.37344 -0.36444 -0.35892 -0.35819 -0.35346 -0.35252 -0.34842 -0.34528 -0.33269 -0.32701 -0.32469 -0.31802 -0.31159 -0.29716 -0.26987 -0.26272 -0.25592 -0.05796 -0.04970 -0.02319 -0.01521 0.00129 0.00752 0.01368 0.01676 0.02082 0.03017 0.03211 0.03229 0.03466 0.03868 0.04174 0.04523 0.05078 0.05127 0.05681 0.06020 0.06291 0.06518 0.06905 0.07249 0.07637 0.07863 0.07911 0.08061 0.08483 0.08951 0.09068 0.09375 0.09672 0.09800 0.10239 0.10684 0.10792 0.11196 0.11508 0.11985 0.12488 0.12732 0.12991 0.13087 0.13398 0.13828 0.14254 0.14486 0.14625 0.15032 0.15188 0.15986 0.16179 0.16234 0.16346 0.16943 0.17102 0.17296 0.17921 0.18076 0.18219 0.18283 0.18640 0.18971 0.19037 0.19295 0.19494 0.19967 0.20305 0.20414 0.20698 0.21105 0.21296 0.21503 0.21851 0.22032 0.22327 0.22592 0.23020 0.23163 0.23424 0.23580 0.23807 0.23938 0.24758 0.24971 0.25013 0.25299 0.25612 0.25815 0.26260 0.26430 0.26525 0.26796 0.27200 0.27338 0.27567 0.27930 0.28219 0.28479 0.28932 0.29129 0.29421 0.29767 0.30332 0.30578 0.30887 0.31425 0.31593 0.31853 0.31997 0.32435 0.32719 0.32844 0.33062 0.33642 0.33965 0.34041 0.34498 0.35021 0.35359 0.35412 0.36014 0.36313 0.36747 0.36996 0.37296 0.38068 0.38489 0.38675 0.39106 0.39486 0.39830 0.40007 0.41133 0.41346 0.41464 0.42030 0.42835 0.43216 0.43840 0.44177 0.44780 0.45638 0.45910 0.46528 0.46921 0.47331 0.47540 0.48248 0.49386 0.49854 0.50744 0.51426 0.52397 0.52862 0.53674 0.53882 0.54975 0.55656 0.56021 0.56616 0.57844 0.58235 0.58254 0.59014 0.59483 0.60129 0.60638 0.61242 0.61608 0.62576 0.63235 0.63488 0.64018 0.65090 0.65445 0.65758 0.66213 0.66570 0.67542 0.67643 0.67996 0.68476 0.68684 0.69060 0.69861 0.70129 0.70254 0.70695 0.71292 0.71627 0.71869 0.72087 0.72513 0.72539 0.73345 0.73509 0.74271 0.74571 0.74977 0.75844 0.76131 0.77223 0.77915 0.78654 0.79237 0.79973 0.80471 0.81386 0.81601 0.82255 0.83691 0.84316 0.84637 0.85629 0.86009 0.86975 0.87274 0.88322 0.90515 0.90789 0.91894 0.92157 0.92585 0.92861 0.93717 0.93909 0.95166 0.95538 0.96126 0.97332 0.98354 0.98548 0.99093 0.99560 1.00045 1.00563 1.01875 1.02441 1.03300 1.03746 1.04485 1.05183 1.05567 1.06958 1.07444 1.07847 1.08668 1.10308 1.10625 1.11828 1.12349 1.13229 1.14549 1.15087 1.15684 1.17160 1.17590 1.18153 1.19086 1.19879 1.19956 1.21109 1.22126 1.24209 1.25222 1.25646 1.27059 1.28148 1.29478 1.29943 1.30671 1.32157 1.32317 1.32736 1.34500 1.36056 1.36613 1.37027 1.37496 1.37857 1.39104 1.39786 1.41153 1.41345 1.43719 1.44239 1.45124 1.47392 1.48165 1.49110 1.49806 1.50195 1.50506 1.51645 1.52566 1.52773 1.53317 1.54952 1.55055 1.55518 1.56963 1.57158 1.57543 1.58294 1.58520 1.59266 1.59908 1.60311 1.61097 1.61380 1.61847 1.62713 1.63540 1.64677 1.64933 1.66100 1.66704 1.67110 1.67469 1.67954 1.68681 1.69850 1.70241 1.70899 1.71237 1.71680 1.72552 1.73867 1.74584 1.76725 1.77594 1.77697 1.78171 1.79191 1.79741 1.80434 1.81156 1.82037 1.82626 1.83138 1.83601 1.84147 1.85169 1.85568 1.86107 1.87095 1.87975 1.89652 1.90155 1.90965 1.91555 1.92503 1.93522 1.94595 1.96617 1.97412 1.99480 2.01297 2.02003 2.02860 2.03401 2.04819 2.05811 2.06379 2.07474 2.08515 2.09296 2.09690 2.11097 2.12691 2.13969 2.14518 2.15563 2.16590 2.17907 2.18773 2.19329 2.22755 2.23581 2.24926 2.25917 2.26743 2.27054 2.27800 2.28202 2.29562 2.30778 2.31812 2.33499 2.34625 2.36240 2.37076 2.39041 2.39112 2.41733 2.42973 2.44904 2.45154 2.46489 2.47163 2.47592 2.48477 2.49833 2.50405 2.52126 2.52630 2.53079 2.54989 2.55416 2.55621 2.56569 2.56922 2.57986 2.58832 2.59607 2.59653 2.60873 2.61673 2.62184 2.62799 2.63433 2.64861 2.65730 2.65892 2.66480 2.67507 2.67635 2.68410 2.69421 2.70023 2.71106 2.72162 2.73639 2.74343 2.74768 2.75294 2.78095 2.78494 2.79257 2.80002 2.80839 2.82280 2.82702 2.83201 2.83912 2.84099 2.84915 2.86121 2.86685 2.87278 2.87786 2.88283 2.89122 2.89896 2.90215 2.91093 2.92547 2.93096 2.94016 2.94083 2.95208 2.95842 2.96101 2.97476 2.98593 2.99437 2.99845 3.00913 3.01868 3.03984 3.06683 3.08237 3.10465 3.11231 3.13269 3.15646 3.16233 3.19314 3.19690 3.21460 3.27446 3.28364 3.29128 3.31782 3.33616 3.37232 3.40138 3.41198 3.47451 3.49330 3.51985 3.53056 3.57344 3.59720 3.60153 3.64405 3.65917 3.67666 3.68949 3.72382 3.77214 3.80397 3.80874 3.81065 3.81231 3.81562 3.82734 3.84005 3.84457 3.84540 3.85180 3.87250 3.89029 3.89703 3.94316 3.99076 3.99379 4.02400 4.05397 4.13112 4.20033 4.20167 4.27923 4.30156 4.35274 4.36418 4.45934 4.64491 4.72111 4.83249 4.84129 4.89406 5.05539 5.07652 5.08230 5.11002 5.15193 5.17144 5.17754 5.26946 5.30052 5.41357 5.77117 8.23450 17.41554 17.49721 17.54082 23.61140 23.83401 23.86542 23.88495 23.90660 23.91812 23.92443 23.92678 23.95823 23.97732 23.99830 24.00422 24.01042 24.05195 24.09594 24.16744 35.44682 35.52615 35.56576 35.67540 49.88552 49.94846 50.01427 189.35567 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.088598 -0.243740 -0.143507 -0.425138 0.108525 -0.072999 0.162189 -0.018404 -0.530937 0.350172 0.652709 0.789972 -1.026277 -0.883576 -1.202738 -0.444669 -0.623036 -0.241415 -0.456329 0.287752 -0.349521 0.100411 -0.401313 -0.413285 0.155959 0.156174 0.190234 0.185367 0.178493 0.203824 0.193124 0.163849 0.179416 0.170473 0.217063 0.206847 0.163926 0.170720 0.189258 0.211847 0.156256 0.164317 0.158658 0.182318 0.172758 0.165674 -0.00000 -3.9583 13.9736 -3.9744 15.0574 -159.0072 -159.7574 -145.2929 11.5953 9.0701 1.6407 -4.3214 -5.0716 9.3929 11.5953 9.0701 1.6407 -6.0631 126.4006 -13.5746 -58.6962 108.0985 -20.3235 -1.4765 26.4287 -10.6860 -8.5153 -6264.1294 -3773.2157 -1320.4919 -204.9570 147.2602 220.8117 -24.3124 6.1238 3.6747 -1521.2383 -1177.6263 -853.0777 51.9404 32.9468 53.8101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS5 APULGAR 2022-11-14T00:00:00.000 0 Electronic spectrum cafenstrole CONF88 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1466.1520367 RMSD=3.499e-10 PG=C01 [X(C16H22N4O3S1)] 0 1.3483412894 2.1442458072 0.3457999567 0 2.0910656818 2.5271881522 1.5601875983 0 1.2070275976 3.1819920012 -0.68982509 0 -4.3465913453 0.2701640815 0.5720840181 0 -2.8918427079 -1.4737386617 0.2848033694 0 -2.1223583367 0.6886314808 0.8970764184 0 -0.9377592249 0.7081001531 0.2414471443 0 -0.9954026087 2.3140194044 1.8458000663 0 1.9868465608 0.5976812436 -0.321154453 0 2.1768572134 0.428420921 -1.7106642285 0 2.2132491516 -0.4516983119 0.6047100729 0 2.8633462634 -1.8810832338 -1.2659959485 0 2.6247397454 -0.8248411192 -2.1413864059 0 2.6546529103 -1.6713403767 0.097631367 0 -0.3155601933 1.6828720533 0.8585750671 0 1.9311766961 1.4731181228 -2.7739664743 0 1.9975921336 -0.3538836301 2.0972371549 0 -3.9725373832 -2.3272245901 -0.2633914397 0 -1.5853946952 -2.127351924 0.532948858 0 -3.2168196936 -0.2114686198 0.5659266051 0 3.2837004177 -3.2325588315 -1.7741718707 0 -2.1431500141 1.6616626778 1.8388546595 0 -4.2957382765 -2.0043389515 -1.7188073686 0 -0.825459884 -2.4665434743 -0.7434436139 0 2.779973331 -0.9751488157 -3.2041369179 0 2.8258303628 -2.487439476 0.7912371883 0 -3.6314251652 -3.356953592 -0.1664456856 0 -4.8573192527 -2.2105719582 0.3646389086 0 -0.9863761529 -1.4978514687 1.1853115351 0 -1.8099364648 -3.0398096701 1.0906552192 0 2.5663982019 2.3489667048 -2.637255485 0 2.1434082964 1.0440399172 -3.7535325631 0 0.8966778234 1.8198501542 -2.7669635317 0 2.0944567508 -1.3440050891 2.5425193409 0 2.7297198075 0.3077425331 2.5621726061 0 1.0076628898 0.0278958606 2.3560967488 0 3.7165997735 -3.1682992715 -2.774129461 0 4.0094036313 -3.6995753669 -1.1040323433 0 2.4143164315 -3.8974299344 -1.8273525393 0 -2.9904487307 1.8351752925 2.4826095897 0 -3.4212515599 -2.154760931 -2.3553816009 0 -5.0950639368 -2.6636985361 -2.0674477618 0 -4.6341024687 -0.9717726607 -1.8278863162 0 -0.5667426812 -1.5637907635 -1.2984924499 0 0.0997534073 -2.9842213554 -0.479804521 0 -1.4106997188 -3.1244624798 -1.3899847281 Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C16H22N4O3S)] 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 0 328.26119999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;6;7;8;2;3;4;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3483,2.1442,.3458;2.0911,2.5272,1.5602;1.207,3.182,-.6898;-4.3466,.2702,.5721;-2.8918,-1.4737,.2848;-2.1224,.6886,.8971;-.9378,.7081,.2414;-.9954,2.314,1.8458;1.9868,.5977,-.3212;2.1769,.4284,-1.7107;2.2132,-.4517,.6047;2.8633,-1.8811,-1.266;2.6247,-.8248,-2.1414;2.6547,-1.6713,.0976;-.3156,1.6829,.8586;1.9312,1.4731,-2.774;1.9976,-.3539,2.0972;-3.9725,-2.3272,-.2634;-1.5854,-2.1274,.5329;-3.2168,-.2115,.5659;3.2837,-3.2326,-1.7742;-2.1431,1.6617,1.8389;-4.2957,-2.0043,-1.7188;-.8255,-2.4665,-.7434;2.78,-.9751,-3.2041;2.8258,-2.4874,.7912;-3.6314,-3.357,-.1664;-4.8573,-2.2106,.3646;-.9864,-1.4979,1.1853;-1.8099,-3.0398,1.0907;2.5664,2.349,-2.6373;2.1434,1.044,-3.7535;.8967,1.8198,-2.767;2.0945,-1.344,2.5425;2.7297,.3077,2.5622;1.0077,.0279,2.3561;3.7166,-3.1683,-2.7741;4.0094,-3.6996,-1.104;2.4143,-3.8974,-1.8274;-2.9904,1.8352,2.4826;-3.4213,-2.1548,-2.3554;-5.0951,-2.6637,-2.0674;-4.6341,-.9718,-1.8279;-.5667,-1.5638,-1.2985;.0998,-2.9842,-.4798;-1.4107,-3.1245,-1.39; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/cafenstr #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 cafenstrole CONF88 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 32 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 2 2 2 2 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 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 1286 A 1142 A 1142 1648 1286 93 93 2425.8474636339 46 46 46 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 -0.0580490428 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.474117 0.000000 1.472890 2.504566 0.000000 5.999637 6.893035 6.396393 0.000000 5.574289 6.516394 6.279050 2.289109 0.000000 3.803745 4.644669 4.451956 2.286471 2.375464 0.000000 2.701788 3.771198 3.404045 3.452716 2.929290 1.354069 0.000000 2.787823 3.106976 3.468929 4.126762 4.514455 2.193625 2.270737 0.000000 1.801216 2.696907 2.724463 6.404497 5.334752 4.286948 2.980274 4.066364 0.000000 2.803487 3.887243 3.092707 6.913130 5.769906 5.035005 3.686434 5.125149 1.412618 0.000000 2.748459 3.130756 3.986478 6.599519 5.216212 4.492585 3.377269 4.414175 1.417632 2.477275 0.000000 4.593082 5.293070 5.358180 7.745296 5.974371 6.011619 4.839903 6.494005 2.793788 2.450063 2.442398 0.000000 4.078084 5.022207 4.491286 7.560517 6.061365 5.835906 4.551835 6.233421 2.396606 1.398852 2.801715 1.392440 0.000000 4.040636 4.481556 5.125480 7.280932 5.553170 5.387803 4.311362 5.679973 2.402042 2.811978 1.392657 1.395358 2.393879 0.000000 1.801214 2.645180 2.638783 4.281008 4.114685 2.062648 1.310786 1.354676 2.805437 3.792991 3.318993 5.226952 4.892214 4.544441 0.000000 3.243925 4.463353 2.790750 7.214813 6.426629 5.524773 4.231875 5.533012 2.604952 1.510749 3.898710 3.793887 2.482298 4.319388 4.276351 0.000000 3.119248 2.932189 4.571119 6.554708 5.333438 4.416018 3.631536 4.017331 2.598886 3.891561 1.511196 3.793838 4.310574 2.483112 3.321646 5.202977 0.000000 6.976884 7.978599 7.573718 2.753972 1.482180 3.723605 4.321798 5.903657 6.638725 6.892259 6.521898 6.923407 7.021972 6.669346 5.541946 7.456503 6.716330 0.000000 5.185401 6.019661 6.122249 3.657024 1.481753 2.889755 2.923045 4.668774 4.573424 5.071520 4.152428 4.805013 5.154982 4.286660 4.029432 6.022072 4.293016 2.524392 0.000000 5.141842 6.054952 5.715148 1.228166 1.333404 1.455227 2.478913 3.598730 5.340391 5.889319 5.435519 6.565971 6.467580 6.068337 3.477280 6.363536 5.436477 2.394849 2.516594 0.000000 6.095074 6.761288 6.828971 8.717530 6.743157 7.192828 6.116554 7.885395 4.296956 3.825168 3.812890 1.503804 2.523129 2.517290 6.636829 4.997230 4.992860 7.466932 5.500216 7.540544 0.000000 3.827873 4.330747 4.464226 2.897608 3.578597 1.354315 2.216745 1.320205 4.780645 5.725594 4.996761 6.874311 6.690127 6.095874 2.074002 6.157419 4.612476 4.865934 4.046370 2.506339 8.152182 0.000000 7.302670 8.489865 7.631334 3.228643 2.503381 4.338032 4.740880 6.499759 6.942249 6.914686 7.083526 7.174449 7.032980 7.191542 6.006683 7.209753 7.542692 1.525434 3.525833 3.098138 7.678508 5.543479 0.000000 5.212604 6.224965 6.003319 4.649575 2.512547 3.785285 3.325806 5.439379 4.180535 4.281383 3.887271 3.771355 4.068576 3.667552 4.477065 5.219483 4.527960 3.186527 1.523722 3.538137 4.305157 5.044468 3.634254 0.000000 4.937838 5.953129 5.106637 8.160795 6.677634 6.604617 5.341059 7.111537 3.378525 2.136403 3.886192 2.141041 1.084495 3.376694 5.757867 2.626692 5.394688 7.488157 5.860872 7.124473 2.719272 7.524738 7.302817 4.612854 0.000000 4.881997 5.126173 6.079188 7.687395 5.828881 5.880748 4.967731 6.226390 3.385156 3.896526 2.134078 2.145060 3.377122 1.084624 5.221529 5.403434 2.635085 6.881549 4.433428 6.460993 2.710382 6.557691 7.566403 3.960758 4.272252 0.000000 7.437988 8.387567 8.151218 3.769996 2.072946 4.446923 4.893554 6.569451 6.872267 7.102803 6.572321 6.750501 7.032182 6.513510 6.119270 7.814813 6.769677 1.089081 2.487431 3.256124 7.100649 5.605596 2.163494 2.999866 7.483755 6.585542 0.000000 7.581228 8.494455 8.183394 2.541245 2.100570 4.021055 4.888433 6.130266 7.429617 7.794280 7.290007 7.897861 8.011343 7.536033 6.002537 8.336912 7.310198 1.091269 3.277307 2.593872 8.479102 4.953204 2.167638 4.189183 8.520016 7.699963 1.760414 0.000000 4.406876 5.080563 5.498008 3.846163 2.107676 2.480775 2.399889 3.868680 3.937099 4.701409 3.416012 4.579971 4.955807 3.803977 3.267071 5.745838 3.323302 3.421076 1.086587 2.648263 5.477345 3.427503 4.431965 2.164337 5.807397 3.958219 3.504253 4.020656 0.000000 6.115878 6.813937 7.140238 4.202316 2.067002 3.746512 3.940644 5.467833 5.444273 5.980848 4.808377 5.360599 5.917646 4.774030 4.958906 7.021235 4.767041 2.649163 1.092719 3.202214 5.847181 4.772282 3.891592 2.159108 6.616293 4.678151 2.235778 3.240567 1.750670 0.000000 3.228652 4.228029 2.516804 7.900045 7.276256 6.101857 4.822706 5.725857 2.960947 2.167674 4.298695 4.456664 3.212841 4.863154 4.579323 1.090554 5.481274 8.382104 6.879317 7.089557 5.693230 6.533590 8.178248 6.187113 3.378863 5.934028 8.779262 9.214789 6.483227 7.879628 0.000000 4.318230 5.517073 3.851487 7.837725 6.928284 6.320700 5.056314 6.543509 3.464818 2.133874 4.608296 3.906724 2.514639 4.739844 5.265564 1.090275 6.017222 7.807131 6.506583 6.997576 4.848446 7.073248 7.409138 5.495363 2.187275 5.795859 8.098434 8.749973 6.375652 7.468127 1.768567 0.000000 3.162045 4.544351 2.503248 6.406453 5.874853 4.880515 3.694818 5.010166 2.943492 2.165803 4.273345 4.451696 3.220549 4.846111 3.825286 1.091082 5.440366 6.868432 5.712312 5.670562 5.675416 5.520791 6.533318 5.043170 3.398521 5.910598 7.352939 7.691536 5.493042 6.769289 1.756347 1.769050 0.000000 4.189291 3.993886 5.632072 6.926417 5.475152 4.961917 4.324396 4.838780 3.461554 4.608455 2.136686 3.922299 4.742331 2.529515 4.219696 6.018959 1.089954 6.756351 4.265362 5.779205 4.859502 5.242756 7.709056 4.536911 5.799142 2.215703 6.646516 7.336300 3.370046 4.497549 6.378937 6.733901 6.295654 0.000000 3.192688 2.517497 4.599499 7.350921 6.321554 5.143956 4.358492 4.291255 2.991572 4.310146 2.162210 4.411767 4.839136 3.161703 3.750594 5.519978 1.090837 7.736092 5.354218 6.294117 5.625345 5.108928 8.545734 5.591338 5.907509 3.310361 7.831955 8.290611 4.354915 5.829232 5.588141 6.385454 5.834913 1.769807 0.000000 2.938757 2.837903 4.389272 5.648844 4.663830 3.516013 2.952810 3.082050 2.907083 4.250409 2.179634 4.495255 4.854838 3.271184 2.594694 5.409168 1.092119 6.100058 3.833133 4.594372 5.733239 3.586691 6.990056 4.380607 5.921434 3.475835 6.272285 6.585944 2.770349 4.353278 5.722813 6.296828 5.428551 1.760110 1.756776 0.000000 6.600435 7.339431 7.139221 9.382709 7.476638 7.902348 6.766331 8.579192 4.815780 4.054400 4.588741 2.158572 2.661638 3.408171 7.279335 4.972976 5.882698 8.132284 6.334941 8.244460 1.091534 8.885090 8.164929 5.024585 2.423238 3.737496 7.799300 9.180479 6.370679 6.745048 5.637546 4.601952 5.730065 5.850312 6.444604 6.623687 0.000000 6.582819 7.039224 7.441831 9.401641 7.383117 7.801237 6.761090 8.361395 4.813528 4.557037 4.085912 2.155596 3.355219 2.719022 7.178292 5.819318 5.048680 8.142568 6.037662 8.195972 1.092628 8.675101 8.498656 5.002629 3.653004 2.542079 7.705759 9.110044 5.920008 6.254332 6.404522 5.744883 6.551218 4.744794 5.580076 5.905674 1.776855 0.000000 6.508513 7.270188 7.271157 8.296747 6.204096 7.002563 6.060301 7.981249 4.759978 4.333935 4.222372 2.140655 3.095755 2.952761 6.768028 5.474695 5.304035 6.760431 4.970099 7.143094 1.095769 8.069392 6.972834 3.703842 3.250995 3.002404 6.292990 7.779910 5.137979 5.205247 6.300519 5.310526 5.989440 5.071299 6.086944 5.906615 1.767473 1.762567 0.000000 4.846295 5.210713 5.431120 2.817533 3.973536 2.140574 3.241395 2.148261 5.845165 6.801732 5.986215 7.882229 7.745151 7.060520 3.133004 7.210068 5.460865 5.082381 4.634326 2.813124 9.119598 1.078166 5.839311 5.796497 8.575242 7.441427 5.864004 4.933465 4.099800 5.205442 7.573345 8.116148 6.532075 5.997253 5.921124 4.389437 9.881931 9.617453 8.980536 0.000000 6.966122 8.224231 7.257822 3.912361 2.777524 4.511151 4.594260 6.595807 6.400121 6.198977 6.588639 6.384186 6.194231 6.570204 5.890863 6.479599 7.241052 2.170272 3.422510 3.514572 6.815852 5.812938 1.092053 3.071431 6.369228 7.002708 2.506169 3.076348 4.347028 3.905742 7.497664 6.569063 5.883149 7.420903 8.251104 6.824757 7.221602 7.692006 6.113065 6.285805 0.000000 8.393900 9.578387 8.705533 4.016826 3.435589 5.372476 5.829512 7.543103 7.989968 7.910078 8.089797 8.036859 7.936135 8.107432 7.092104 8.184160 8.543162 2.151255 4.400853 4.059051 8.403172 6.533127 1.093264 4.474525 8.133847 8.422809 2.497329 2.485335 5.368515 4.572432 9.173303 8.305762 7.516149 8.641909 9.565045 8.003481 8.854346 9.213715 7.613838 6.735896 1.773012 0.000000 7.086898 8.303593 7.257255 2.717522 2.784043 4.060939 4.557090 6.126380 6.969246 6.954384 7.285206 7.573262 7.267094 7.571193 5.737074 7.069332 7.730961 2.173146 4.025360 2.883937 8.234418 5.156046 1.092054 4.232743 7.540729 8.050320 3.074872 2.528165 4.760465 4.557475 7.970546 7.328456 6.266144 8.031968 8.668083 7.094686 8.686445 9.092583 7.631493 5.400086 1.774463 1.769884 0.000000 4.485619 5.654388 5.102861 4.598881 2.814432 3.509112 2.769577 5.010762 3.485394 3.415572 3.547856 3.444886 3.382614 3.512566 3.906002 4.199933 4.423875 3.640564 2.170122 3.511088 4.223384 4.767762 3.778380 1.090860 3.895958 4.090189 3.726827 4.646868 2.519866 3.071187 5.188307 4.491428 3.968253 4.677997 5.410549 4.285819 4.806139 5.053762 3.822601 5.632411 3.100723 4.723006 4.144172 0.000000 5.342450 6.205040 6.268361 5.609588 3.437416 4.508151 3.902547 5.888901 4.051705 4.180371 3.472277 3.077736 3.714745 2.929949 4.872936 5.337150 4.142658 4.130621 2.144672 4.447625 3.445951 5.656062 4.670722 1.092481 4.317631 3.048579 3.762820 5.087650 2.482254 2.473125 6.259539 5.578594 5.380083 3.975373 5.196862 4.235503 4.287119 4.023277 2.829671 6.446071 4.074711 5.441459 5.317581 1.769771 0.000000 6.195526 7.273722 6.863970 4.898231 2.779135 4.502976 4.192109 6.341913 5.151706 5.059287 4.924985 4.452958 4.705065 4.566362 5.419024 5.849897 5.608322 2.909951 2.173113 3.946288 4.711335 5.819698 3.112274 1.092419 5.047023 4.807464 2.546119 3.974052 3.075397 2.513987 6.879783 5.966109 5.627281 5.560642 6.674028 5.460675 5.311024 5.458026 3.926769 6.487727 2.432001 3.774361 3.900789 1.776606 1.769057 0.000000 C16H22N4O3S 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 0 328.26119999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;6;7;8;2;3;4;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7181,-1.9346,.2455;2.3686,-2.7051,-.8298;1.9115,-2.4337,1.6177;-4.2192,-1.0846,.3899;-3.1137,.7828,-.3387;-2.0125,-1.3146,-.1627;-.7767,-.8984,.202;-.7105,-3.0316,-.5735;2.1147,-.1842,.0942;2.435,.5898,1.2316;2.0152,.3834,-1.2011;2.5925,2.5492,-.2309;2.6755,1.9522,1.0244;2.2652,1.7478,-1.3252;-.0539,-1.9557,-.077;2.5316,.0832,2.6516;1.6433,-.3744,-2.4545;-4.267,1.6435,.0165;-2.0022,1.4266,-1.0773;-3.2147,-.5075,-.0178;2.7962,4.0292,-.4032;-1.955,-2.5922,-.6082;-4.3407,1.9408,1.5109;-1.1749,2.3764,-.22;2.9259,2.5641,1.884;2.1862,2.2,-2.3079;-4.1503,2.5653,-.5518;-5.1809,1.1559,-.3267;-1.3744,.6596,-1.5227;-2.4687,1.9729,-1.9007;3.3059,-.6771,2.7597;2.7724,.9156,3.3133;1.593,-.3616,2.9856;1.4878,.3307,-3.271;2.4297,-1.0724,-2.7451;.7243,-.9533,-2.3402;3.3515,4.4577,.4331;3.3284,4.2503,-1.3314;1.8256,4.5351,-.4555;-2.8231,-3.1327,-.9498;-3.4424,2.461,1.85;-5.2061,2.578,1.7114;-4.4526,1.0221,2.0906;-.6774,1.842,.5905;-.4092,2.8434,-.8438;-1.7955,3.168,.2061; 0.2911511 0.1919126 0.1433035 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= 1142 RedAO= T EigKep= 1.74D-06 NBF= 1142 NBsUse= 1137 1.00D-06 EigRej= 8.48D-07 NBFU= 1137 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= 1267 1260 1260 1263 1267 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1466.15812984417 -1466.26767076300 -0.109540918831 -1466.26453982386 0.003130939143 -1466.26991957156 -0.005379747702 -1466.27004663189 -0.000127060331 -1466.27005660956 -0.000009977669 -1466.27005875483 -0.000002145274 -1466.27005892943 -0.000000174596 -1466.27005894904 -0.000000019616 -1466.27005895127 -0.000000002226 -1466.27005895153 -0.000000000261 -1466.27005895149 0.000000000039 -1466.27005895 12 1.460681681725e+03 -8.285718721513e+03 2.932967978918e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243382503 LenY= 4241727421 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. PT54835.600S 2022-11-14T23:29:56.000 -89.05758 -19.13620 -19.13544 -19.12056 -14.43154 -14.37644 -14.36755 -14.34346 -10.33158 -10.26854 -10.26761 -10.21649 -10.20843 -10.20836 -10.20737 -10.20554 -10.19401 -10.17353 -10.17344 -10.16446 -10.16167 -10.16149 -10.15643 -10.15419 -8.11531 -6.07818 -6.07777 -6.07718 -1.12816 -1.11545 -1.06988 -1.01524 -0.96296 -0.93287 -0.88457 -0.87286 -0.80211 -0.79566 -0.77251 -0.76259 -0.74241 -0.70665 -0.69811 -0.68493 -0.68024 -0.64487 -0.63469 -0.62216 -0.59709 -0.59199 -0.57868 -0.54509 -0.53878 -0.51515 -0.50557 -0.49965 -0.48401 -0.48196 -0.47080 -0.46729 -0.45657 -0.45368 -0.44517 -0.43609 -0.43354 -0.42637 -0.41646 -0.41437 -0.41216 -0.40269 -0.39894 -0.39424 -0.38905 -0.38510 -0.37802 -0.37372 -0.37190 -0.36361 -0.35794 -0.35768 -0.35208 -0.35110 -0.34761 -0.34459 -0.33102 -0.32623 -0.32285 -0.31667 -0.31010 -0.29524 -0.26910 -0.26177 -0.25517 -0.05749 -0.04942 -0.02309 -0.01469 0.00105 0.00779 0.01278 0.01584 0.02037 0.02960 0.03112 0.03166 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1.42645 1.43147 1.43527 1.43834 1.44047 1.44385 1.44950 1.45512 1.46086 1.46438 1.46832 1.47451 1.48278 1.48648 1.49181 1.49763 1.50075 1.50974 1.51337 1.52066 1.52867 1.53521 1.53761 1.54496 1.54829 1.55295 1.55767 1.56172 1.56453 1.58009 1.58153 1.58691 1.58873 1.59378 1.59794 1.59903 1.60612 1.61391 1.61814 1.62014 1.64437 1.64945 1.65310 1.65675 1.65764 1.66943 1.67822 1.68323 1.68857 1.69590 1.70433 1.72106 1.72683 1.72994 1.73440 1.73583 1.76045 1.76714 1.77617 1.77790 1.78204 1.78766 1.79814 1.80229 1.81551 1.82225 1.82904 1.83513 1.83856 1.84923 1.85346 1.85776 1.86059 1.86576 1.87775 1.88724 1.89674 1.90996 1.91905 1.92569 1.93061 1.93793 1.94933 1.95714 1.96650 1.98036 1.99031 2.00184 2.01467 2.01719 2.02188 2.03094 2.04003 2.04116 2.05754 2.06000 2.07264 2.07478 2.08050 2.08839 2.09294 2.10188 2.10888 2.11743 2.12489 2.12952 2.13310 2.13599 2.14671 2.15548 2.16225 2.16569 2.17731 2.18080 2.18826 2.19220 2.20410 2.21037 2.21595 2.21962 2.22674 2.23401 2.23961 2.24935 2.25486 2.27230 2.28348 2.28687 2.29729 2.30383 2.31283 2.32069 2.33034 2.33733 2.35806 2.35944 2.37023 2.37919 2.39276 2.39963 2.42415 2.42659 2.44155 2.44848 2.45578 2.47117 2.47747 2.49238 2.49387 2.52537 2.53487 2.54116 2.54864 2.55216 2.56504 2.57575 2.60181 2.61706 2.62700 2.64630 2.65530 2.67294 2.68021 2.69433 2.69643 2.71165 2.71209 2.72052 2.73565 2.74948 2.76602 2.77279 2.77550 2.78311 2.79405 2.80046 2.81140 2.81709 2.81936 2.83475 2.84616 2.84923 2.86005 2.86908 2.87583 2.88279 2.88774 2.89494 2.91708 2.92320 2.92799 2.93985 2.94840 2.95186 2.95579 2.96021 2.96085 2.96612 2.97607 2.98111 2.98786 2.99181 2.99700 3.01177 3.01699 3.01952 3.03067 3.03421 3.03863 3.04795 3.05527 3.05830 3.07062 3.07581 3.07878 3.08324 3.08649 3.10074 3.10783 3.11084 3.11710 3.13195 3.13588 3.14346 3.15678 3.16307 3.16553 3.17513 3.19098 3.20099 3.20171 3.20977 3.21477 3.21734 3.22372 3.23339 3.23524 3.24275 3.25038 3.25378 3.25592 3.25840 3.27642 3.28002 3.29508 3.29931 3.30107 3.30619 3.31121 3.31926 3.32146 3.32896 3.33333 3.34328 3.34667 3.35658 3.35898 3.36837 3.37340 3.38618 3.38894 3.39777 3.40529 3.40939 3.41497 3.43262 3.43851 3.44695 3.45313 3.45506 3.46487 3.47908 3.48716 3.49536 3.50022 3.50981 3.51943 3.52745 3.53224 3.53645 3.53999 3.54101 3.55466 3.55602 3.56009 3.57633 3.58629 3.59059 3.60417 3.62392 3.62430 3.64290 3.65240 3.65580 3.66381 3.67231 3.67849 3.68357 3.68754 3.69772 3.70860 3.71536 3.72472 3.73800 3.74019 3.74675 3.75158 3.76683 3.77205 3.78099 3.78824 3.79124 3.79529 3.81622 3.82497 3.84142 3.85049 3.85231 3.86397 3.87619 3.90485 3.91154 3.91545 3.93275 3.94764 3.95637 3.96711 3.97260 3.97469 3.98258 4.00877 4.01307 4.01882 4.02607 4.04523 4.04981 4.05441 4.06797 4.08559 4.08870 4.10146 4.10565 4.11480 4.12673 4.14320 4.14614 4.15435 4.16079 4.17170 4.18913 4.19442 4.20033 4.21396 4.21852 4.23760 4.25369 4.25711 4.26453 4.27663 4.28685 4.29781 4.30218 4.31389 4.31683 4.32484 4.33122 4.33623 4.34151 4.34426 4.35188 4.35716 4.36281 4.37110 4.38105 4.38441 4.39492 4.39688 4.41210 4.41909 4.42509 4.42906 4.44068 4.44147 4.44792 4.45502 4.45854 4.47085 4.47830 4.48101 4.49196 4.50278 4.51604 4.51993 4.52305 4.53700 4.53845 4.55625 4.56792 4.57323 4.57972 4.59046 4.59873 4.60300 4.61538 4.61893 4.63383 4.64656 4.65354 4.66015 4.66901 4.67033 4.68144 4.69745 4.70359 4.70826 4.71797 4.72432 4.74038 4.75435 4.75708 4.77896 4.80011 4.80292 4.82066 4.82925 4.83684 4.87512 4.87875 4.88233 4.89454 4.91023 4.92233 4.93627 4.94737 4.95204 4.97206 4.98778 4.99818 5.00900 5.04017 5.04401 5.05190 5.08124 5.10498 5.10913 5.11715 5.12524 5.14085 5.14510 5.15353 5.17422 5.19615 5.20414 5.21149 5.22555 5.25796 5.28563 5.29910 5.30536 5.32195 5.32586 5.33268 5.39897 5.40996 5.41481 5.42399 5.44890 5.45986 5.50946 5.52054 5.54554 5.58031 5.59397 5.61284 5.65578 5.66930 5.67834 5.69960 5.70468 5.73070 5.76098 5.77533 5.78552 5.79244 5.80681 5.80989 5.81562 5.82034 5.82334 5.82982 5.84371 5.84603 5.85516 5.86219 5.89208 5.91559 5.92382 5.93682 5.94888 5.96826 5.98398 6.03345 6.05295 6.07703 6.18464 6.25910 6.30258 6.36503 6.46650 6.50400 6.67512 6.72097 6.85772 6.97669 7.15191 7.16415 7.19274 7.19636 7.21012 7.21978 7.22593 7.23429 7.24651 7.25661 7.27582 7.31546 7.32795 7.33274 7.33837 7.35109 7.35602 7.36601 7.37267 7.37955 7.38086 7.38891 7.39786 7.41275 7.42218 7.44525 7.46193 7.48126 7.50703 7.51415 7.52692 7.53526 7.55069 7.56428 7.58385 7.63332 7.65120 7.67286 7.68485 7.70972 7.71959 7.74251 7.75443 7.76626 7.84861 7.87186 7.87459 7.91532 7.91695 7.92136 7.94192 7.95723 7.96272 7.97993 7.98340 8.01847 8.03364 8.05809 8.07494 8.10772 8.11691 8.13047 8.15325 8.17060 8.20029 8.22290 8.27531 8.30501 8.31266 8.31526 8.32866 8.34128 8.36040 8.37541 8.42828 8.44525 8.59455 8.63678 8.65873 9.16409 9.34162 10.21150 10.43516 10.52010 10.54600 10.55510 10.57519 10.59314 10.65600 10.67262 10.70106 10.79560 10.87952 10.93622 10.97790 11.10082 11.20247 11.33992 11.43770 11.52194 12.27218 14.36694 14.37174 14.39995 14.41722 14.44208 14.45590 14.45987 14.47796 14.50325 14.51904 14.66418 14.68288 14.77021 14.84853 15.08630 17.92050 18.04260 18.19761 24.18241 24.28740 24.34647 24.43214 24.43928 24.48203 24.49916 24.51631 24.92256 24.94538 24.95891 25.13394 25.20373 25.29100 25.38816 25.72842 36.12889 36.19925 36.25245 36.32979 50.10456 50.21804 50.45770 190.14168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.633658 -0.540912 -0.616692 -0.841300 -0.459336 -0.580339 -0.366723 -0.979535 -0.144986 0.194926 0.646500 0.418236 -0.481584 -0.474075 0.761524 -0.493205 -0.690888 -0.125408 -0.419164 1.306277 -0.480136 0.553710 -0.356245 -0.313489 0.144047 0.146008 0.161453 0.169084 0.214767 0.167968 0.185765 0.148420 0.177951 0.151632 0.195457 0.210650 0.149867 0.163260 0.178415 0.243488 0.163896 0.155864 0.171972 0.198093 0.185535 0.165595 -0.00000 -3.7255 13.6817 -3.8977 14.7058 -158.1023 -158.7265 -144.6824 10.7426 8.9462 1.5344 -4.2653 -4.8894 9.1547 10.7426 8.9462 1.5344 -2.3390 119.7319 -12.6688 -55.7393 104.9140 -20.8110 -0.9458 23.8109 -10.1580 -8.2641 -6242.4615 -3757.6403 -1321.4408 -207.9692 145.4107 205.8559 -24.7349 7.5669 1.3084 -1514.0000 -1174.2836 -847.6560 50.6706 32.3487 48.8814 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS5 APULGAR 2022-11-14T00:00:00.000 0 Single Point cafenstrole CONF88 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1466.270059 RMSD=4.591e-09 Dipole=-0.4418194,-5.7173032,-0.7692756 Quadrupole=-3.3840314,-4.4983066,7.8823381,-4.8539902,-7.3810927,-4.3792599 PG=C01 [X(C16H22N4O3S1)] 0 1.3483412894 2.1442458072 0.3457999567 0 2.0910656818 2.5271881522 1.5601875983 0 1.2070275976 3.1819920012 -0.68982509 0 -4.3465913453 0.2701640815 0.5720840181 0 -2.8918427079 -1.4737386617 0.2848033694 0 -2.1223583367 0.6886314808 0.8970764184 0 -0.9377592249 0.7081001531 0.2414471443 0 -0.9954026087 2.3140194044 1.8458000663 0 1.9868465608 0.5976812436 -0.321154453 0 2.1768572134 0.428420921 -1.7106642285 0 2.2132491516 -0.4516983119 0.6047100729 0 2.8633462634 -1.8810832338 -1.2659959485 0 2.6247397454 -0.8248411192 -2.1413864059 0 2.6546529103 -1.6713403767 0.097631367 0 -0.3155601933 1.6828720533 0.8585750671 0 1.9311766961 1.4731181228 -2.7739664743 0 1.9975921336 -0.3538836301 2.0972371549 0 -3.9725373832 -2.3272245901 -0.2633914397 0 -1.5853946952 -2.127351924 0.532948858 0 -3.2168196936 -0.2114686198 0.5659266051 0 3.2837004177 -3.2325588315 -1.7741718707 0 -2.1431500141 1.6616626778 1.8388546595 0 -4.2957382765 -2.0043389515 -1.7188073686 0 -0.825459884 -2.4665434743 -0.7434436139 0 2.779973331 -0.9751488157 -3.2041369179 0 2.8258303628 -2.487439476 0.7912371883 0 -3.6314251652 -3.356953592 -0.1664456856 0 -4.8573192527 -2.2105719582 0.3646389086 0 -0.9863761529 -1.4978514687 1.1853115351 0 -1.8099364648 -3.0398096701 1.0906552192 0 2.5663982019 2.3489667048 -2.637255485 0 2.1434082964 1.0440399172 -3.7535325631 0 0.8966778234 1.8198501542 -2.7669635317 0 2.0944567508 -1.3440050891 2.5425193409 0 2.7297198075 0.3077425331 2.5621726061 0 1.0076628898 0.0278958606 2.3560967488 0 3.7165997735 -3.1682992715 -2.774129461 0 4.0094036313 -3.6995753669 -1.1040323433 0 2.4143164315 -3.8974299344 -1.8273525393 0 -2.9904487307 1.8351752925 2.4826095897 0 -3.4212515599 -2.154760931 -2.3553816009 0 -5.0950639368 -2.6636985361 -2.0674477618 0 -4.6341024687 -0.9717726607 -1.8278863162 0 -0.5667426812 -1.5637907635 -1.2984924499 0 0.0997534073 -2.9842213554 -0.479804521 0 -1.4106997188 -3.1244624798 -1.3899847281