Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization CONF466 gas EM64L-G16RevC.01 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 107 107 732 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C15H18N6O6S)] C1[X(C15H18N6O6S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 392.26209999999975 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.474,-2.1709,.3172;1.6893,-3.3912,-.4169;1.0658,-2.1973,1.7066;2.6823,.335,3.2948;1.1151,.7659,1.7582;-4.4196,2.374,-2.3761;1.2275,-1.2521,-2.5177;.2988,-1.2627,-.4363;-.7062,-.1359,-2.2055;-1.9295,.1543,-.2532;-2.5847,1.1305,-2.2982;-3.8825,1.481,-.3567;-3.2142,.516,1.6015;2.9497,-1.1844,.183;3.208,-.1499,1.0809;3.8806,-1.5465,-.7768;4.4295,.5058,1.0068;5.0833,-.8621,-.8558;5.3584,.1587,.0375;2.1967,.3457,2.0637;.3498,-.9238,-1.7613;-1.7809,.3989,-1.5476;-3.0013,.7218,.3017;-3.6159,1.6418,-1.6371;-5.5601,2.9762,-1.7665;1.8177,.7929,4.327;-6.2826,3.7603,-2.8357;-2.3355,-.2537,2.449;3.6664,-2.3585,-1.4557;-.4319,-.8356,.1452;4.6542,1.3016,1.704;5.806,-1.1373,-1.6115;6.3006,.6875,-.0134;-6.2056,2.2054,-1.3389;-5.2467,3.6261,-.9462;-4.0248,.9635,1.99;.9346,.1587,4.4065;2.3922,.7296,5.2466;1.5013,1.8232,4.1626;-6.6116,3.1163,-3.6505;-7.1647,4.2344,-2.4059;-5.6504,4.5436,-3.2524;-2.2358,-1.2816,2.0997;-2.7607,-.2774,3.4491;-1.3392,.1848,2.5037;-.6531,.1021,-3.1851; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479658/Gau-231605.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479658/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF466 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 14 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 2 2 2 2 2 2 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 -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 4 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 25 25 25 26 26 26 27 27 27 28 28 28 2 3 8 14 20 26 20 24 25 21 21 30 21 22 46 22 23 22 24 23 24 23 28 36 15 16 17 20 18 29 19 31 19 32 33 27 34 35 37 38 39 40 41 42 43 44 45 1.4402 1.4483 1.6654 1.7801 1.3235 1.4221 1.1999 1.3146 1.4264 1.2043 1.3687 1.0269 1.3904 1.3688 1.0095 1.3256 1.3337 1.321 1.3274 1.3366 1.3177 1.3331 1.4431 1.0042 1.394 1.3853 1.3884 1.4947 1.386 1.0799 1.3866 1.0817 1.3841 1.0813 1.0817 1.51 1.0925 1.0925 1.0902 1.0862 1.0902 1.0894 1.0898 1.0894 1.0903 1.087 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 20 24 1 1 21 21 21 22 22 22 23 23 23 28 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 4 4 5 7 7 8 9 9 10 10 10 12 6 6 11 6 6 6 27 27 34 4 4 4 37 37 38 25 25 25 40 40 41 13 13 13 43 43 44 1 1 1 1 1 1 4 6 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 8 14 8 14 14 26 25 21 30 30 22 46 46 23 24 24 28 36 36 15 16 16 17 20 20 18 29 29 19 31 31 19 32 32 18 33 33 5 15 15 8 9 9 10 11 11 12 13 13 11 12 12 27 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 121.0419 109.689 107.887 104.1875 108.4272 104.394 116.7084 118.9265 123.1477 118.2161 118.1409 131.6142 113.8064 114.5567 114.7016 113.7683 114.4923 123.9018 115.9273 120.1332 121.0839 117.6797 121.0459 118.6259 122.9699 118.2844 119.5756 119.9188 120.5055 120.5654 119.722 119.709 119.9891 119.6105 120.3977 120.1751 119.608 120.2164 124.7784 111.1424 123.9586 124.5944 120.4848 114.9186 119.0299 114.8977 126.0723 124.5124 117.9221 117.5651 114.1733 119.3736 126.4531 107.4097 109.9901 110.0374 111.1481 111.0991 107.1747 110.9839 105.9166 111.7985 109.4331 109.005 109.6463 111.5333 109.508 111.5015 107.9234 108.313 107.928 111.7375 108.2866 111.8064 108.0572 108.1713 108.6739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 14 14 2 2 3 3 8 8 26 26 20 20 20 25 25 24 24 24 1 1 30 30 22 22 46 46 21 21 46 46 23 23 22 22 24 24 22 22 24 24 23 23 28 28 36 36 23 23 23 36 36 36 1 1 16 16 1 1 15 15 14 14 20 20 14 14 17 17 14 14 29 29 15 15 31 31 16 16 32 32 6 6 6 34 34 34 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 25 25 25 25 25 25 25 25 25 8 8 8 8 8 8 14 14 14 14 14 14 20 20 26 26 26 24 24 25 25 25 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 23 23 23 23 28 28 28 28 28 28 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 27 27 27 27 27 27 27 27 27 21 30 21 30 21 30 15 16 15 16 15 16 5 15 37 38 39 11 12 27 34 35 7 9 7 9 7 8 7 8 10 11 10 11 9 11 12 13 9 10 6 12 10 13 6 11 10 12 10 12 43 44 45 43 44 45 17 20 17 20 18 29 18 29 19 31 19 31 4 5 4 5 19 32 19 32 18 33 18 33 17 33 17 33 40 41 42 40 41 42 40 41 42 -53.0874 135.1474 175.9642 4.1989 62.2927 -109.4726 -161.0431 13.9922 -28.3031 146.7322 82.3203 -102.6443 3.5048 179.6365 62.4635 -178.8563 -59.4768 -179.8413 0.0696 179.3795 -59.5288 58.3196 0.8484 -178.604 172.6195 -6.8329 -177.4688 2.0081 0.6722 -179.8508 -1.1741 178.7191 -179.3041 0.5891 179.7124 -0.1678 0.1413 179.8954 -179.7606 0.1239 179.8545 -0.0489 -0.0784 -179.8333 -179.8698 0.0291 1.7235 -178.505 179.4879 -0.7406 -59.7892 -178.6838 61.6189 122.5356 3.641 -116.0563 174.1044 -9.9469 -0.7636 175.1851 -175.6665 4.2299 -0.6291 179.2672 1.5627 -179.1271 -174.5779 4.7323 126.4506 -57.3799 -57.5876 118.5818 1.2376 -179.3541 -178.6581 0.7502 -0.9744 179.2909 179.7153 -0.0195 -0.4474 179.2858 -179.851 -0.1179 60.4677 179.8593 -60.7633 -59.8928 59.4988 178.8762 -179.1427 -59.7511 59.6262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 760 A 732 A 1166 760 2972.6145461067 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= 732 RedAO= T EigKep= 1.36D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 8.23D-07 NBFU= 730 Berny optimization. local minimum Step number 22 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00319 0.00349 0.00633 0.00950 0.01276 0.01352 0.01397 0.01490 0.01670 0.01819 0.01929 0.01975 0.02083 0.02245 0.02262 0.02275 0.02282 0.02285 0.02288 0.02427 0.02541 0.02575 0.02671 0.02689 0.02708 0.02821 0.03251 0.04065 0.04575 0.05365 0.05462 0.05640 0.05745 0.05866 0.06852 0.07484 0.07710 0.09655 0.10349 0.10589 0.10748 0.11191 0.12717 0.13579 0.14490 0.15012 0.15658 0.15873 0.15991 0.15995 0.16000 0.16000 0.16000 0.16001 0.16002 0.16016 0.16030 0.16058 0.16070 0.16143 0.16458 0.19507 0.21774 0.22006 0.22311 0.22458 0.22931 0.23305 0.23364 0.24272 0.24744 0.24891 0.24993 0.25004 0.25008 0.25024 0.25259 0.25580 0.26091 0.26672 0.27451 0.29873 0.31211 0.31627 0.33655 0.34522 0.34623 0.34754 0.34788 0.34824 0.34856 0.34878 0.34915 0.35099 0.35189 0.35304 0.35790 0.35806 0.35867 0.36021 0.38152 0.39113 0.39975 0.40571 0.42063 0.43387 0.43862 0.45750 0.46063 0.46967 0.47815 0.48080 0.48796 0.49151 0.50674 0.51589 0.54182 0.55232 0.58687 0.58948 0.59762 0.59956 0.61613 0.62540 0.65635 0.75568 0.91401 0.99095 1.04280 1.05564 1.34233 -4.27060488e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.74351 2.75869 3.19275 3.42062 2.53638 2.72569 2.28385 2.51487 2.73551 2.29159 2.61107 1.94748 2.65042 2.61292 1.91120 2.52295 2.53780 2.51677 2.53190 2.55084 2.51087 2.53941 2.75604 1.90312 2.65153 2.62798 2.63974 2.83046 2.63238 2.04340 2.63221 2.04591 2.62939 2.04727 2.04799 2.86266 2.06524 2.06532 2.06165 2.05487 2.06201 2.06362 2.06601 2.06367 2.06562 2.05952 2.06169 2.11184 1.90855 1.87602 1.81130 1.90332 1.83418 2.01852 2.07079 2.14852 2.02378 2.03049 2.29591 1.97878 2.00483 2.00244 1.98036 1.99417 2.15580 2.02255 2.10455 2.13184 2.03465 2.11421 2.06630 2.15055 2.06394 2.08779 2.07860 2.11680 2.10665 2.07509 2.10139 2.09407 2.08708 2.10200 2.09675 2.08796 2.09847 2.16156 1.94448 2.17564 2.18154 2.10042 2.00122 2.06995 2.00951 2.20371 2.17378 2.05447 2.05494 1.98833 2.08331 2.21155 1.86339 1.90199 1.90187 1.95598 1.95625 1.88333 1.91847 1.83980 1.92752 1.93114 1.91014 1.93598 1.93351 1.91445 1.93367 1.89414 1.89291 1.89422 1.94187 1.88924 1.93237 1.89838 1.89241 1.90917 -1.08682 2.49102 2.92038 0.21503 0.92248 -1.78287 -2.86837 0.19834 -0.54968 2.51703 1.38308 -1.83340 0.03493 3.12007 1.07935 -3.12217 -1.03000 3.13996 -0.00480 -3.13750 -1.02157 1.02949 0.19985 -2.94325 2.90366 -0.23943 -3.01111 0.13191 0.03200 -3.10817 -0.06901 3.06749 -3.11095 0.02555 3.11122 -0.02466 0.02727 -3.11551 -3.13008 0.00597 -3.13174 0.01330 -0.01126 3.13152 3.13446 -0.01074 0.00276 -3.13994 -3.11357 0.02691 -1.11539 3.08284 0.99033 1.99980 -0.08515 -2.17765 3.03472 -0.18260 -0.02863 3.03724 -3.06608 0.07527 0.00144 -3.14039 0.03492 -3.11869 -3.03477 0.09481 2.36769 -0.83091 -0.84953 2.23506 0.02001 -3.13046 -3.12134 0.01138 -0.01422 3.12736 3.13957 -0.00203 -0.01375 3.12785 3.13679 -0.00479 1.05073 3.14140 -1.05093 -1.03054 1.06013 -3.13220 3.13201 -1.06052 1.03035 0.00003 0.00004 0.00001 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0.00000 -0.00005 -0.00004 -0.00003 0.00006 -0.00009 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00000 0.00005 -0.00039 -0.00044 0.00016 0.00012 0.00052 0.00060 -0.00004 0.00003 0.00011 0.00002 -0.00005 0.00005 -0.00010 -0.00002 -0.00012 0.00005 0.00007 -0.00003 0.00010 -0.00007 -0.00007 0.00002 0.00005 0.00014 -0.00015 -0.00017 -0.00016 -0.00028 -0.00030 -0.00029 -0.00008 -0.00017 -0.00007 -0.00016 0.00004 0.00002 0.00002 0.00000 0.00006 0.00004 0.00015 0.00013 0.00023 0.00017 0.00014 0.00008 0.00004 0.00002 0.00005 0.00004 0.00000 0.00000 0.00002 0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00004 -0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00003 -0.00004 -0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00000 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0.00017 -0.00005 0.00008 -0.00013 -0.00016 0.00008 0.00005 -0.00014 0.00013 -0.00010 0.00019 -0.00001 -0.00014 0.00004 -0.00009 0.00012 -0.00004 -0.00021 0.00022 0.00005 0.00018 0.00017 0.00017 -0.00009 -0.00010 -0.00010 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00003 0.00003 0.00005 -0.00025 -0.00021 -0.00027 -0.00023 0.00003 0.00004 0.00003 0.00004 -0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00005 0.00006 0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00005 -0.00005 -0.00002 -0.00002 -0.00005 -0.00007 -0.00000 -0.00000 -0.00004 0.00003 0.00002 -0.00003 -0.00000 -0.00002 -0.00002 0.00004 -0.00000 -0.00000 -0.00003 -0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00000 -0.00000 0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00005 -0.00010 0.00009 0.00002 0.00003 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00004 -0.00001 -0.00003 0.00003 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00003 0.00002 -0.00003 0.00002 -0.00000 0.00002 -0.00001 -0.00002 -0.00006 0.00004 0.00002 0.00003 -0.00006 0.00010 -0.00003 0.00013 -0.00005 0.00010 0.00022 0.00020 0.00019 0.00018 0.00019 0.00017 0.00009 0.00007 -0.00008 -0.00008 -0.00007 -0.00001 0.00003 -0.00003 -0.00004 -0.00002 0.00018 0.00022 -0.00002 0.00002 -0.00045 -0.00049 0.00019 0.00015 0.00069 0.00055 0.00004 -0.00010 -0.00005 0.00011 0.00000 -0.00008 0.00003 -0.00012 0.00007 0.00003 -0.00008 0.00001 0.00002 0.00006 -0.00011 -0.00019 0.00027 0.00019 0.00003 0.00000 0.00001 -0.00037 -0.00040 -0.00039 -0.00008 -0.00019 -0.00006 -0.00017 0.00001 -0.00001 -0.00001 -0.00002 0.00007 0.00007 0.00018 0.00017 -0.00002 -0.00003 -0.00014 -0.00015 0.00007 0.00006 0.00009 0.00008 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00007 -0.00006 -0.00007 -0.00005 -0.00003 -0.00001 -0.00007 -0.00005 -0.00002 -0.00003 -0.00001 0.00001 2.74356 2.75875 3.19277 3.42064 2.53639 2.72568 2.28385 2.51491 2.73546 2.29157 2.61105 1.94743 2.65036 2.61292 1.91120 2.52292 2.53784 2.51679 2.53187 2.55084 2.51086 2.53939 2.75608 1.90312 2.65153 2.62795 2.63971 2.83040 2.63239 2.04339 2.63222 2.04591 2.62936 2.04727 2.04799 2.86269 2.06524 2.06532 2.06165 2.05487 2.06201 2.06362 2.06599 2.06367 2.06561 2.05950 2.06168 2.11181 1.90857 1.87601 1.81128 1.90334 1.83419 2.01852 2.07079 2.14847 2.02368 2.03058 2.29592 1.97881 2.00483 2.00243 1.98036 1.99418 2.15580 2.02254 2.10456 2.13179 2.03466 2.11425 2.06629 2.15052 2.06397 2.08775 2.07862 2.11682 2.10663 2.07509 2.10140 2.09409 2.08708 2.10199 2.09676 2.08796 2.09847 2.16157 1.94452 2.17561 2.18151 2.10045 2.00123 2.06997 2.00948 2.20372 2.17377 2.05448 2.05493 1.98834 2.08330 2.21155 1.86339 1.90202 1.90189 1.95595 1.95623 1.88333 1.91847 1.83981 1.92753 1.93114 1.91012 1.93598 1.93348 1.91447 1.93364 1.89416 1.89290 1.89425 1.94186 1.88922 1.93230 1.89842 1.89243 1.90920 -1.08687 2.49111 2.92035 0.21515 0.92243 -1.78277 -2.86815 0.19854 -0.54949 2.51720 1.38326 -1.83323 0.03502 3.12014 1.07927 -3.12225 -1.03007 3.13995 -0.00477 -3.13753 -1.02161 1.02947 0.20003 -2.94303 2.90364 -0.23941 -3.01156 0.13142 0.03218 -3.10802 -0.06832 3.06804 -3.11091 0.02545 3.11117 -0.02455 0.02727 -3.11559 -3.13005 0.00584 -3.13166 0.01333 -0.01133 3.13153 3.13448 -0.01068 0.00265 -3.14013 -3.11330 0.02710 -1.11536 3.08284 0.99034 1.99944 -0.08555 -2.17804 3.03464 -0.18279 -0.02869 3.03707 -3.06607 0.07527 0.00144 -3.14042 0.03498 -3.11863 -3.03459 0.09498 2.36766 -0.83094 -0.84966 2.23491 0.02007 -3.13040 -3.12125 0.01146 -0.01423 3.12736 3.13957 -0.00203 -0.01381 3.12778 3.13674 -0.00486 1.05068 3.14137 -1.05093 -1.03060 1.06008 -3.13222 3.13197 -1.06053 1.03036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.001695 0.000415 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.116450e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 4 4 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 25 25 25 26 26 26 27 27 27 28 28 28 2 3 8 14 20 26 20 24 25 21 21 30 21 22 46 22 23 22 24 23 24 23 28 36 15 16 17 20 18 29 19 31 19 32 33 27 34 35 37 38 39 40 41 42 43 44 45 1.4518 1.4598 1.6895 1.8101 1.3422 1.4424 1.2086 1.3308 1.4476 1.2127 1.3817 1.0306 1.4025 1.3827 1.0114 1.3351 1.3429 1.3318 1.3398 1.3498 1.3287 1.3438 1.4584 1.0071 1.4031 1.3907 1.3969 1.4978 1.393 1.0813 1.3929 1.0826 1.3914 1.0834 1.0837 1.5149 1.0929 1.0929 1.091 1.0874 1.0912 1.092 1.0933 1.092 1.0931 1.0898 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 20 24 1 1 21 21 21 22 22 22 23 23 23 28 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 4 4 5 7 7 8 9 9 10 10 10 12 6 6 11 6 6 6 27 27 34 4 4 4 37 37 38 25 25 25 40 40 41 13 13 13 43 43 44 1 1 1 1 1 1 4 6 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 8 14 8 14 14 26 25 21 30 30 22 46 46 23 24 24 28 36 36 15 16 16 17 20 20 18 29 29 19 31 31 19 32 32 18 33 33 5 15 15 8 9 9 10 11 11 12 13 13 11 12 12 27 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 120.9996 109.3516 107.4881 103.7797 109.0522 105.0906 115.6525 118.6475 123.1012 115.9538 116.3385 131.5458 113.3756 114.8682 114.7315 113.4663 114.2577 123.5185 115.8836 120.582 122.1454 116.5769 121.1356 118.3903 123.2172 118.2552 119.6217 119.0948 121.2835 120.702 118.8938 120.4007 119.9816 119.5809 120.4356 120.1349 119.6314 120.2337 123.8484 111.4105 124.6552 124.9929 120.3453 114.6617 118.5994 115.1366 126.2633 124.5481 117.7124 117.7394 113.9227 119.3647 126.7123 106.7642 108.9762 108.9689 112.0692 112.085 107.9069 109.9204 105.4129 110.4389 110.6461 109.4428 110.9237 110.7822 109.6901 110.7909 108.526 108.4556 108.531 111.2608 108.2453 110.7164 108.7692 108.427 109.3874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 14 14 2 2 3 3 8 8 26 26 20 20 20 25 25 24 24 24 1 1 30 30 22 22 46 46 21 21 46 46 23 23 22 22 24 24 22 22 24 24 23 23 28 28 36 36 23 23 23 36 36 36 1 1 16 16 1 1 15 15 14 14 20 20 14 14 17 17 14 14 29 29 15 15 31 31 16 16 32 32 6 6 6 34 34 34 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 25 25 25 25 25 25 25 25 8 8 8 8 8 8 14 14 14 14 14 14 20 20 26 26 26 24 24 25 25 25 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 23 23 23 23 28 28 28 28 28 28 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 27 27 27 27 27 27 27 27 21 30 21 30 21 30 15 16 15 16 15 16 5 15 37 38 39 11 12 27 34 35 7 9 7 9 7 8 7 8 10 11 10 11 9 11 12 13 9 10 6 12 10 13 6 11 10 12 10 12 43 44 45 43 44 45 17 20 17 20 18 29 18 29 19 31 19 31 4 5 4 5 19 32 19 32 18 33 18 33 17 33 17 33 40 41 42 40 41 42 40 41 -62.27 142.7248 167.3253 12.3201 52.8541 -102.1512 -164.3456 11.3639 -31.4946 144.2149 79.2446 -105.0459 2.0015 178.7666 61.842 -178.8874 -59.0146 179.9064 -0.275 -179.7658 -58.5314 58.9852 11.4506 -168.6355 166.3676 -13.7185 -172.5238 7.5579 1.8333 -178.085 -3.9537 175.7544 -178.2443 1.4638 178.2596 -1.4127 1.5624 -178.5056 -179.3404 0.3418 -179.4353 0.762 -0.6449 179.4232 179.5916 -0.6153 0.1582 -179.9051 -178.3946 1.5421 -63.9073 176.6337 56.7419 114.5803 -4.8787 -124.7704 173.8764 -10.4621 -1.6403 174.0212 -175.6734 4.3128 0.0825 -179.9313 2.0005 -178.688 -173.8794 5.4321 135.6586 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0522198850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 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5.477709 6.778896 5.602326 7.425433 6.789568 5.280881 4.810018 3.684759 6.058921 4.219471 6.389574 5.600495 2.357565 6.381383 6.493152 5.784867 7.485164 9.075078 0.000000 10.309246 11.175246 10.488167 10.787584 8.769526 2.378072 9.104114 8.681586 6.888301 6.258860 4.601370 4.163530 6.348190 10.785725 10.666854 11.619754 11.444368 12.306705 12.229589 9.913626 8.255793 5.804152 5.503767 3.635788 1.514853 10.439328 0.000000 4.712443 5.848647 3.881929 4.979845 3.469656 5.930763 6.202197 4.025785 4.949879 2.773807 4.986710 3.677675 1.458434 5.741832 5.591405 7.062213 6.849760 8.081965 7.990148 4.437674 5.043972 4.107814 2.469272 4.718966 6.274908 4.499786 7.787463 0.000000 2.809923 2.415861 4.081855 5.635758 5.125857 9.502433 2.986014 3.733675 5.047122 6.281071 7.290054 8.581514 8.044136 2.136737 3.403654 1.081322 3.867947 2.161950 3.399282 4.685612 3.701128 6.172012 7.569788 8.376587 10.749956 6.930830 11.859330 7.410133 0.000000 2.332509 3.409966 2.548187 4.561490 2.559813 5.734028 3.169596 1.030563 2.463134 1.835113 3.814004 4.201559 3.426606 3.378811 3.767315 4.473073 5.079315 5.610896 5.864077 3.375400 2.057849 2.491280 3.013182 4.422755 6.709463 4.976723 8.053066 3.044152 4.667525 0.000000 4.956424 5.989697 5.104234 2.590384 3.667221 9.522453 5.886078 5.538049 6.553755 6.721513 7.875395 8.373220 7.624293 3.384528 2.141241 3.869478 1.082648 3.396086 2.153734 2.657304 5.838731 6.963324 7.480835 8.486433 10.417728 3.820468 11.560859 7.063988 4.950489 5.675963 0.000000 4.875913 4.835501 5.916124 6.031830 6.119920 10.782701 4.689924 5.710407 6.620893 7.939277 8.680099 10.052989 9.653283 3.386165 3.888034 2.145712 3.397224 1.083368 2.153356 5.380603 5.489449 7.721718 9.151141 9.766952 12.031367 7.455778 13.038227 9.090344 2.489389 6.504582 4.295346 0.000000 5.664319 6.196497 6.293258 4.870471 5.566795 10.800037 5.915028 6.403425 7.260089 8.120431 8.941030 9.968405 9.479425 3.859523 3.401851 3.394965 2.146488 2.151542 1.083749 4.628992 6.358340 8.058131 9.116053 9.821181 11.891247 6.220798 12.912338 8.946469 4.300308 6.894560 2.476614 2.485919 0.000000 9.026861 9.902312 9.009621 9.675112 7.630024 2.078148 8.338971 7.453832 6.072142 4.876415 3.911747 2.624042 4.547414 9.771749 9.709787 10.746256 10.678505 11.601783 11.574547 8.830757 7.319609 4.798133 3.903416 2.670241 1.092877 9.239749 2.175598 5.981368 10.955025 6.702724 10.847848 12.417748 12.376288 0.000000 8.970394 10.016513 8.939013 8.929138 7.033619 2.078088 8.298470 7.463847 6.075111 4.892102 3.914438 2.626335 4.549357 9.414727 9.127171 10.412015 9.934491 11.097026 10.880673 8.187570 7.305832 4.806434 3.911160 2.673206 1.092919 8.437835 2.175825 5.985930 10.779278 6.685398 9.956943 11.940367 11.583308 1.767302 0.000000 6.521549 7.644572 5.916326 6.475527 4.811919 4.652931 7.300413 5.450860 5.495248 3.191595 4.564497 2.429101 1.007090 7.404138 7.150921 8.678405 8.284267 9.614045 9.440261 5.938319 6.092935 4.254351 2.000401 3.743897 4.577886 5.783194 6.072955 2.153091 9.043690 4.432429 8.377173 10.606809 10.327160 4.194827 4.199341 0.000000 4.909066 6.264471 3.849919 2.083981 2.679769 8.392304 7.049157 5.179366 6.627138 5.198686 7.233440 6.402566 4.625527 4.933891 4.046274 6.265830 4.853929 6.807969 6.203450 2.661081 6.238040 6.247699 5.307935 7.222024 8.814444 1.090981 10.242810 3.663748 7.020990 4.579287 4.645874 7.884158 6.937005 8.853363 8.225282 5.121177 0.000000 6.022614 7.339731 5.124059 2.023994 3.711160 9.617129 8.042724 6.481801 7.845189 6.682745 8.497099 7.800184 6.238583 5.549363 4.369851 6.712768 4.672992 6.908126 6.007771 3.232064 7.399535 7.579114 6.820944 8.526833 10.030156 1.087391 11.380255 5.414149 7.619113 6.022707 4.115948 7.939764 6.501476 10.196682 9.340581 6.663841 1.791435 0.000000 5.617518 7.049218 4.930535 2.090529 2.625329 7.919405 7.115614 5.615921 6.549794 5.328271 6.921026 6.223526 4.966884 5.200942 4.029686 6.439491 4.488788 6.721938 5.876721 2.648970 6.361697 6.139496 5.376929 6.890827 8.332265 1.091170 9.644887 4.478441 7.331362 5.029226 4.002513 7.783495 6.448277 8.577370 7.629765 5.387149 1.781406 1.794589 0.000000 10.489084 11.233788 10.757288 11.365826 9.262379 2.634156 9.103304 8.821634 6.925745 6.512867 4.697127 4.586441 6.804275 11.053769 11.067232 11.815689 11.885073 12.555116 12.593077 10.408533 8.312024 5.940753 5.879401 3.901943 2.158984 11.104465 1.092023 8.212499 11.959721 8.269151 12.089276 13.235504 13.304189 2.520738 3.080084 6.601101 10.868359 12.083589 10.366405 0.000000 11.147075 12.053960 11.223901 11.419500 9.471185 3.335806 10.103087 9.546531 7.865107 7.032415 5.574236 4.787455 6.810207 11.652163 11.472131 12.544007 12.255341 13.233166 13.102443 10.626128 9.210290 6.715099 6.135075 4.496101 2.146178 10.953309 1.093283 8.268113 12.812175 8.854856 12.315004 13.996544 13.779448 2.515539 2.515935 6.384213 10.730205 11.850318 10.133888 1.773827 0.000000 10.440855 11.335307 10.698515 10.736650 8.776692 2.634384 9.066550 8.830567 6.928775 6.525068 4.699758 4.588097 6.805939 10.739053 10.558832 11.512170 11.219950 12.089400 11.957139 9.867668 8.300298 5.947892 5.884940 3.904332 2.159111 10.445269 1.092048 8.216220 11.798969 8.255515 11.294926 12.787906 12.568282 3.080011 2.521071 6.604297 10.362147 11.368878 9.595342 1.772041 1.773903 0.000000 4.319941 5.259826 3.528512 5.455517 3.914827 6.235154 5.897112 3.674539 4.803132 2.838323 5.101795 4.080519 2.116128 5.637499 5.746596 6.883631 7.089904 8.029141 8.117941 4.799481 4.768683 4.118500 2.834185 4.991251 6.686990 5.183939 8.178525 1.093079 7.081246 2.807205 7.450465 8.987371 9.130912 6.303610 6.561858 2.850915 4.309668 6.093470 5.308620 8.471874 8.709553 8.666655 0.000000 5.525849 6.653037 4.496394 5.283848 4.153347 6.672333 7.246606 5.030937 6.036681 3.832845 5.959588 4.377825 2.076075 6.521808 6.260679 7.874565 7.471661 8.855866 8.679210 5.000492 6.105960 5.160056 3.331965 5.544190 6.822430 4.556204 8.333032 1.089850 8.261172 4.078962 7.585180 9.887138 9.605256 6.457769 6.441614 2.319531 3.608793 5.322468 4.587754 8.817425 8.695042 8.805934 1.774600 0.000000 4.051230 5.332571 3.213800 3.907845 2.423662 6.184892 5.685071 3.532530 4.665659 2.741890 5.007027 4.042951 2.107847 4.847208 4.563734 6.204738 5.791131 7.143340 6.967644 3.356518 4.591694 4.006916 2.780667 4.928911 6.667127 3.531544 8.157731 1.090998 6.659855 2.596737 5.978820 8.177254 7.903978 6.538161 6.310864 2.890743 2.784034 4.505765 3.553478 8.625819 8.705232 8.454779 1.771728 1.779733 0.000000 4.719769 5.174189 5.686303 7.008507 4.956964 4.526337 2.419549 3.230294 1.011366 3.217832 2.391307 4.553473 5.480877 5.020600 5.550584 5.387656 6.366749 6.203900 6.655858 5.688373 2.028689 2.027529 4.281787 3.721294 5.933160 7.592457 6.790411 5.913113 5.359875 3.462145 7.017098 6.748004 7.481625 6.266939 6.257481 6.279203 7.521344 8.645968 7.303778 6.741890 7.825375 6.733475 5.783891 6.995542 5.637862 0.000000 C15H18N6O6S 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 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3436,-.5921,1.4902;2.9315,-1.6655,2.2712;2.273,.7682,2.0153;2.726,2.8526,-.983;.9587,1.5337,-.5289;-5.238,-.8315,-.9122;1.1075,-2.9757,.0677;.7352,-.9717,1.1385;-.9795,-2.0842,-.0084;-1.708,.0038,.7473;-3.1353,-1.4598,-.4694;-3.9391,.6712,.239;-2.5034,2.065,1.3847;3.1825,-.5636,-.1135;3.0931,.5336,-.9835;4.0006,-1.6493,-.4071;3.8744,.5285,-2.1415;4.7471,-1.6507,-1.5832;4.6897,-.5595,-2.4445;2.1334,1.6655,-.7806;.3664,-2.0703,.3861;-1.9774,-1.1335,.102;-2.7197,.8864,.7767;-4.0732,-.5099,-.3546;-6.3257,.1214,-.846;1.8749,4.0081,-.8383;-7.507,-.5143,-1.5496;-1.2351,2.4303,2.0053;4.0436,-2.4779,.2863;.0725,-.1826,1.1509;3.8279,1.3806,-2.8076;5.3761,-2.5014,-1.8163;5.2785,-.5508,-3.3543;-6.5421,.3415,.2024;-6.0129,1.0516,-1.327;-3.288,2.6958,1.4128;1.4916,4.062,.1817;2.51,4.8638,-1.0549;1.0393,3.956,-1.5381;-7.7954,-1.4458,-1.058;-8.3603,.1688,-1.5274;-7.2653,-.7338,-2.5917;-1.004,1.7759,2.8497;-1.3151,3.4551,2.3674;-.4193,2.3637,1.284;-1.2358,-2.911,-.5315; 0.2848494 0.0959319 0.0879474 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= 733 733 733 733 733 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= 732 RedAO= T EigKep= 1.31D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 8.94D-07 NBFU= 730 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= 737 737 737 737 737 MxSgAt= 46 MxSgA2= 46. 1 -7.64904143e-01 2.24612922e+00 -1.42536576e+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 8 8 8 7 7 7 7 7 7 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 0.004137723 0.000828862 -0.000681954 0.001516710 -0.012567394 -0.006726010 -0.005867780 -0.000794875 0.013797646 0.009942947 -0.002671690 0.007297588 -0.015405494 0.005157311 -0.002489374 -0.002687608 0.004948854 -0.011787459 0.011777783 -0.003494131 -0.010643460 -0.006505621 0.000158479 0.003622172 0.001656750 0.000462756 -0.005981349 0.006811586 -0.006125199 0.006629416 0.001970886 0.001953072 -0.012194867 -0.009866023 0.005057753 0.005543641 -0.003990481 0.000796391 0.006614486 0.002750304 -0.000040274 -0.000206666 -0.001208927 0.001447440 0.002030205 0.000373672 -0.003696386 -0.004687564 0.002607420 0.004449909 0.002579292 0.003210104 -0.001474556 -0.003753254 0.004470067 0.002740044 0.000054487 0.006178502 -0.002405755 -0.008198931 -0.004014076 0.001719925 0.001961310 0.000582114 -0.000465790 -0.000771709 0.000339402 -0.000524335 0.000945926 0.001505515 -0.001303380 0.001467570 -0.009447561 0.005117390 0.004500568 -0.006291922 0.003427880 0.010777789 -0.001981211 0.001875670 -0.002201366 0.004443870 -0.004041611 0.005975457 -0.001981637 -0.000829464 -0.000006996 -0.000620623 0.001408332 0.001288294 -0.000876504 0.000477116 0.001428931 0.000992690 -0.000461570 -0.001113469 0.001402951 0.000795820 -0.000069701 0.000749072 -0.001830473 0.000094288 0.001927941 -0.000176341 0.000554893 -0.002243563 0.001337467 0.000613330 -0.000638233 -0.001312031 -0.001971419 0.001533129 -0.000458582 0.000785218 0.000177732 0.000982592 -0.002518694 0.000271200 -0.001873927 -0.001167176 -0.002039677 0.001011592 0.001321213 0.002042698 0.000761984 -0.000463450 0.000059350 -0.001422555 -0.001443977 -0.000913583 0.000009791 0.002031936 0.002376289 0.001051805 -0.001165135 0.000772118 -0.000007915 -0.001671676 0.015405494 0.004390407 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1760.94968553174 -1760.94969180950 -0.000006277764 -1760.94969179261 0.000000016893 -1760.94969187319 -0.000000080579 -1760.94969187828 -0.000000005088 -1760.94969187918 -0.000000000900 -1760.94969187977 -0.000000000591 -1760.94969187936 0.000000000407 -1760.94969187953 -0.000000000173 -1760.94969188 9 1.755226439899e+03 -1.008099300859e+04 3.590115205831e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323451331 LenY= 11322872971 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) PT105420.300S Mon Sep 9 09:03:50 2024 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 O O O N N N N N N 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 0.554466 -0.043292 -0.198799 0.016579 -0.143811 -0.016312 -0.239257 -0.570170 -0.552531 -0.396204 -0.309840 -0.147233 -0.353910 0.071576 0.617321 -0.010151 -0.078944 -0.436893 -0.284973 -0.897632 0.339117 0.028297 0.185202 0.232438 0.085138 -0.165781 -0.523262 -0.282473 0.186323 0.491962 0.137406 0.138922 0.136272 0.157952 0.158115 0.302968 0.166839 0.157512 0.164005 0.148899 0.145320 0.148327 0.173727 0.142251 0.197195 0.367341 -0.00000 -89.07935 -19.19125 -19.17359 -19.13301 -19.12543 -19.12460 -19.10831 -14.37013 -14.35894 -14.35649 -14.32336 -14.31921 -14.31577 -10.32843 -10.32781 -10.31462 -10.30713 -10.30155 -10.24265 -10.23688 -10.23301 -10.22710 -10.21244 -10.20836 -10.20599 -10.20555 -10.20341 -10.17364 -8.14011 -6.10334 -6.10226 -6.10121 -1.13563 -1.13190 -1.10897 -1.07888 -1.04544 -1.04302 -1.02136 -0.98729 -0.95094 -0.92857 -0.89901 -0.89770 -0.88831 -0.80413 -0.79458 -0.78581 -0.74793 -0.73534 -0.71956 -0.69481 -0.66713 -0.66029 -0.64933 -0.62954 -0.61433 -0.60481 -0.58591 -0.57976 -0.56693 -0.55416 -0.53570 -0.52558 -0.51426 -0.51106 -0.50819 -0.50376 -0.49517 -0.49087 -0.48629 -0.48247 -0.47613 -0.46567 -0.46289 -0.45630 -0.44820 -0.44507 -0.44067 -0.42366 -0.41972 -0.41432 -0.40806 -0.40672 -0.40546 -0.39795 -0.39416 -0.38675 -0.38156 -0.37725 -0.36187 -0.36178 -0.35847 -0.33831 -0.33331 -0.32817 -0.32081 -0.31460 -0.30085 -0.29560 -0.29412 -0.29230 -0.28632 -0.28453 -0.28242 -0.28004 -0.25807 -0.07259 -0.04629 -0.03827 -0.02193 -0.01333 -0.00451 0.00088 0.00273 0.00910 0.01369 0.01893 0.02187 0.02548 0.02956 0.03191 0.03475 0.03778 0.03948 0.04154 0.04668 0.04983 0.05422 0.06021 0.06235 0.06356 0.06812 0.07184 0.07370 0.07675 0.07873 0.07970 0.08233 0.08671 0.08930 0.09097 0.09791 0.09914 0.10514 0.10738 0.11236 0.11310 0.11519 0.11629 0.12038 0.12224 0.12682 0.12911 0.13092 0.13457 0.13849 0.14127 0.14432 0.14689 0.14972 0.15131 0.15611 0.15885 0.16091 0.16188 0.16738 0.17071 0.17343 0.17506 0.17636 0.17988 0.18169 0.18459 0.18732 0.19016 0.19083 0.19485 0.19740 0.19969 0.20121 0.20225 0.20595 0.20866 0.21136 0.21177 0.21292 0.21556 0.22197 0.22495 0.22802 0.22923 0.23240 0.23403 0.23861 0.24047 0.24397 0.24456 0.24630 0.24687 0.24916 0.25130 0.25300 0.25557 0.26046 0.26204 0.26552 0.27031 0.27189 0.27714 0.27882 0.28167 0.28309 0.28824 0.29029 0.29139 0.29329 0.29838 0.30044 0.30325 0.30677 0.30906 0.30967 0.31643 0.31995 0.32062 0.32522 0.32653 0.33323 0.33664 0.33729 0.34637 0.34759 0.35012 0.35020 0.35701 0.36055 0.36357 0.36855 0.37110 0.37284 0.37526 0.38362 0.38454 0.38964 0.39269 0.39509 0.39951 0.40259 0.40792 0.41284 0.41829 0.42274 0.42588 0.42717 0.42884 0.43373 0.43729 0.43917 0.44287 0.45195 0.45703 0.45892 0.46190 0.47125 0.47557 0.48092 0.48744 0.49237 0.49861 0.50670 0.51424 0.51872 0.52211 0.52667 0.53307 0.53499 0.53936 0.54615 0.55042 0.55492 0.55720 0.56064 0.56413 0.56628 0.58000 0.58191 0.58656 0.59980 0.60180 0.60848 0.60929 0.61842 0.62103 0.62268 0.63325 0.64010 0.64177 0.64775 0.65459 0.65631 0.66324 0.66889 0.67520 0.68181 0.68628 0.68906 0.69145 0.69475 0.69877 0.70725 0.71473 0.71797 0.71879 0.72593 0.73291 0.73684 0.74210 0.74604 0.74893 0.75097 0.76032 0.76503 0.76874 0.77892 0.78396 0.79209 0.79854 0.81233 0.81360 0.81562 0.83159 0.83611 0.84032 0.84884 0.85029 0.85878 0.86683 0.87123 0.87415 0.88186 0.89064 0.89664 0.90189 0.91192 0.91694 0.91833 0.92251 0.93242 0.94037 0.94218 0.95215 0.96080 0.96694 0.97332 0.97561 0.98673 0.99458 0.99552 1.00571 1.00734 1.01756 1.02039 1.02456 1.03138 1.04102 1.04547 1.04947 1.05236 1.06024 1.06237 1.06942 1.07517 1.09034 1.09790 1.10515 1.11272 1.11651 1.12079 1.13104 1.13994 1.14927 1.16385 1.17822 1.18715 1.19042 1.19746 1.20985 1.21503 1.22033 1.22231 1.23258 1.23990 1.24227 1.24394 1.24920 1.25874 1.26226 1.26722 1.27849 1.28091 1.28240 1.28985 1.29686 1.31599 1.31913 1.32542 1.33358 1.34504 1.35054 1.35988 1.37168 1.37727 1.38498 1.39036 1.40192 1.40814 1.43005 1.44514 1.44885 1.45010 1.45176 1.47325 1.47443 1.48241 1.49203 1.50111 1.50535 1.51512 1.51904 1.52141 1.53542 1.54469 1.55259 1.55946 1.56237 1.56323 1.56790 1.58084 1.59136 1.59279 1.60677 1.61702 1.62620 1.63322 1.63993 1.64288 1.65565 1.65793 1.66157 1.66501 1.67882 1.68323 1.68970 1.69208 1.70076 1.70268 1.71613 1.71955 1.72054 1.72279 1.72934 1.73180 1.75182 1.76325 1.77355 1.78199 1.78840 1.79438 1.80103 1.80675 1.82121 1.82514 1.83328 1.83656 1.84303 1.86007 1.87152 1.88458 1.89064 1.89342 1.90452 1.90776 1.92277 1.93009 1.94374 1.95162 1.96082 1.96383 1.96967 1.98251 1.98448 1.99604 2.00199 2.01906 2.03053 2.06044 2.06415 2.07011 2.07507 2.08605 2.09224 2.10690 2.10887 2.11979 2.12212 2.13146 2.13582 2.15254 2.17525 2.18150 2.18546 2.19656 2.21759 2.22998 2.25050 2.25540 2.26317 2.26680 2.28111 2.32159 2.33084 2.33809 2.34707 2.37763 2.38662 2.39738 2.41108 2.41578 2.43110 2.43821 2.45300 2.46074 2.47366 2.47986 2.49102 2.49319 2.50277 2.51067 2.52017 2.53590 2.54012 2.54833 2.55331 2.56341 2.57011 2.57565 2.57821 2.59076 2.60572 2.61107 2.61466 2.63683 2.64625 2.64994 2.65771 2.67096 2.67195 2.68707 2.69576 2.71356 2.71925 2.72376 2.74137 2.74743 2.75320 2.76143 2.76890 2.78142 2.78502 2.78993 2.79801 2.80787 2.81144 2.81581 2.81896 2.82321 2.82806 2.83515 2.83964 2.84356 2.85682 2.86909 2.87277 2.88049 2.88837 2.89194 2.90268 2.90992 2.91433 2.92481 2.92937 2.93724 2.95204 2.95974 2.96607 2.97326 2.97620 2.98674 3.01999 3.02467 3.03119 3.04308 3.05155 3.05339 3.08266 3.09413 3.10085 3.11094 3.13852 3.15587 3.17350 3.21505 3.21709 3.22183 3.23012 3.23278 3.27659 3.30389 3.31027 3.33953 3.34323 3.37302 3.38639 3.38754 3.41061 3.42929 3.48849 3.51647 3.52569 3.53862 3.54795 3.56533 3.57876 3.58014 3.61631 3.62341 3.65586 3.67214 3.69864 3.72821 3.73906 3.74630 3.76491 3.78628 3.78729 3.80617 3.80694 3.83625 3.84610 3.86310 3.89776 3.92804 3.94173 3.95559 3.97201 3.98320 3.98952 4.01657 4.02250 4.05216 4.07529 4.10183 4.13139 4.16151 4.24467 4.29412 4.36792 4.39137 4.46701 4.52964 4.69268 4.76481 4.80741 4.82551 4.86221 4.99623 5.01451 5.02221 5.07764 5.10690 5.11104 5.11848 5.14386 5.15334 5.16872 5.19712 5.25494 5.27764 5.29368 5.35265 5.35992 5.36471 5.42537 5.61765 5.82533 5.87114 5.91611 8.23021 17.40157 17.44876 17.61995 23.56772 23.81147 23.85259 23.85483 23.86168 23.88942 23.89894 23.90312 23.93676 23.94371 23.94938 23.96893 24.04700 24.06810 24.16555 35.51316 35.57139 35.62245 35.68738 35.72690 35.76022 49.88695 49.90582 49.94832 49.97213 50.01121 50.04402 189.34728 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 O O O N N N N N N 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 0.391679 -0.044121 -0.207915 -0.022644 -0.169419 -0.044157 -0.229997 -0.426845 -0.509356 -0.341213 -0.290939 -0.146640 -0.345632 0.064721 0.608701 0.026166 -0.141003 -0.423666 -0.305542 -0.699410 0.271079 0.021045 0.120768 0.215291 0.078427 -0.160912 -0.523754 -0.272930 0.188078 0.458298 0.143834 0.141942 0.138724 0.160204 0.160243 0.302300 0.167282 0.161166 0.169506 0.149896 0.146508 0.149060 0.172420 0.141658 0.197208 0.359889 -0.00000 -9.12439832e-01 2.39089257e+00 -1.47843211e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3192 6.0770 -3.7578 7.5120 -147.4233 -160.7395 -170.9435 -7.2437 -22.0683 3.7256 12.2788 -1.0374 -11.2414 -7.2437 -22.0683 3.7256 -100.0657 113.6246 -24.5708 -0.8473 18.0521 -79.5371 -9.6678 25.3041 -1.4039 8.5623 -10809.6602 -2732.5299 -1827.7049 -351.9171 -150.0811 71.7613 15.1596 -114.6020 7.2734 -2473.7702 -2238.2120 -788.4860 43.7289 -99.9943 2.8156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1760.9496919 6.168E-9 1.202E-5 19.782691,-16.2067804,-3.5759106,2.654953,-4.4284847,4.764848 C01[X(C15H18N6O6S1)] -0.505249 2.3536492 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Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization CONF466 gas EM64L-G16RevC.01 132 C1[X(C15H18N6O6S)] 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 0 392.26209999999975 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Optimization CONF466 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 14 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 2 2 2 2 2 2 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 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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: "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 4 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 25 25 25 26 26 26 27 27 27 28 28 28 2 3 8 14 20 26 20 24 25 21 21 30 21 22 46 22 23 22 24 23 24 23 28 36 15 16 17 20 18 29 19 31 19 32 33 27 34 35 37 38 39 40 41 42 43 44 45 1.4518 1.4598 1.6895 1.8101 1.3422 1.4424 1.2086 1.3308 1.4476 1.2127 1.3817 1.0306 1.4025 1.3827 1.0114 1.3351 1.3429 1.3318 1.3398 1.3498 1.3287 1.3438 1.4584 1.0071 1.4031 1.3907 1.3969 1.4978 1.393 1.0813 1.3929 1.0826 1.3914 1.0834 1.0837 1.5149 1.0929 1.0929 1.091 1.0874 1.0912 1.092 1.0933 1.092 1.0931 1.0898 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 8 20 24 1 1 21 21 21 22 22 22 23 23 23 28 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 4 4 5 7 7 8 9 9 10 10 10 12 6 6 11 6 6 6 27 27 34 4 4 4 37 37 38 25 25 25 40 40 41 13 13 13 43 43 44 1 1 1 1 1 1 4 6 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 8 14 8 14 14 26 25 21 30 30 22 46 46 23 24 24 28 36 36 15 16 16 17 20 20 18 29 29 19 31 31 19 32 32 18 33 33 5 15 15 8 9 9 10 11 11 12 13 13 11 12 12 27 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 120.9996 109.3516 107.4881 103.7797 109.0522 105.0906 115.6525 118.6475 123.1012 115.9538 116.3385 131.5458 113.3756 114.8682 114.7315 113.4663 114.2577 123.5185 115.8836 120.582 122.1454 116.5769 121.1356 118.3903 123.2172 118.2552 119.6217 119.0948 121.2835 120.702 118.8938 120.4007 119.9816 119.5809 120.4356 120.1349 119.6314 120.2337 123.8484 111.4105 124.6552 124.9929 120.3453 114.6617 118.5994 115.1366 126.2633 124.5481 117.7124 117.7394 113.9227 119.3647 126.7123 106.7642 108.9762 108.9689 112.0692 112.085 107.9069 109.9204 105.4129 110.4389 110.6461 109.4428 110.9237 110.7822 109.6901 110.7909 108.526 108.4556 108.531 111.2608 108.2453 110.7164 108.7692 108.427 109.3874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 14 14 2 2 3 3 8 8 26 26 20 20 20 25 25 24 24 24 1 1 30 30 22 22 46 46 21 21 46 46 23 23 22 22 24 24 22 22 24 24 23 23 28 28 36 36 23 23 23 36 36 36 1 1 16 16 1 1 15 15 14 14 20 20 14 14 17 17 14 14 29 29 15 15 31 31 16 16 32 32 6 6 6 34 34 34 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 25 25 25 25 25 25 25 25 25 8 8 8 8 8 8 14 14 14 14 14 14 20 20 26 26 26 24 24 25 25 25 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 22 22 24 24 23 23 24 24 23 23 23 23 28 28 28 28 28 28 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 27 27 27 27 27 27 27 27 27 21 30 21 30 21 30 15 16 15 16 15 16 5 15 37 38 39 11 12 27 34 35 7 9 7 9 7 8 7 8 10 11 10 11 9 11 12 13 9 10 6 12 10 13 6 11 10 12 10 12 43 44 45 43 44 45 17 20 17 20 18 29 18 29 19 31 19 31 4 5 4 5 19 32 19 32 18 33 18 33 17 33 17 33 40 41 42 40 41 42 40 41 42 -62.27 142.7248 167.3253 12.3201 52.8541 -102.1512 -164.3456 11.3639 -31.4946 144.2149 79.2446 -105.0459 2.0015 178.7666 61.842 -178.8874 -59.0146 179.9064 -0.275 -179.7658 -58.5314 58.9852 11.4506 -168.6355 166.3676 -13.7185 -172.5238 7.5579 1.8333 -178.085 -3.9537 175.7544 -178.2443 1.4638 178.2596 -1.4127 1.5624 -178.5056 -179.3404 0.3418 -179.4353 0.762 -0.6449 179.4232 179.5916 -0.6153 0.1582 -179.9051 -178.3946 1.5421 -63.9073 176.6337 56.7419 114.5803 -4.8787 -124.7704 173.8764 -10.4621 -1.6403 174.0212 -175.6734 4.3128 0.0825 -179.9313 2.0005 -178.688 -173.8794 5.4321 135.6586 -47.6076 -48.6744 128.0595 1.1464 -179.3621 -178.8395 0.652 -0.8146 179.1848 179.8843 -0.1163 -0.7879 179.2127 179.725 -0.2743 60.2027 179.9887 -60.2136 -59.0453 60.7407 -179.4616 179.4507 -60.7632 59.0345 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00260 0.00276 0.00307 0.00325 0.00373 0.00448 0.00525 0.00667 0.00767 0.01108 0.01253 0.01435 0.01478 0.01629 0.01699 0.01777 0.01844 0.02028 0.02077 0.02178 0.02281 0.02357 0.02545 0.02721 0.02767 0.03753 0.04370 0.04481 0.04710 0.04724 0.05362 0.05647 0.06088 0.06209 0.06315 0.06726 0.06782 0.08295 0.08423 0.09066 0.09565 0.11142 0.11443 0.11539 0.11745 0.11902 0.12159 0.12262 0.12383 0.12499 0.12588 0.12705 0.12942 0.13278 0.13614 0.15000 0.16005 0.16582 0.17028 0.17148 0.17916 0.18024 0.18396 0.18565 0.18672 0.18747 0.19304 0.19673 0.19720 0.20423 0.21334 0.22049 0.23073 0.23359 0.23595 0.23913 0.24245 0.24804 0.25163 0.26159 0.26622 0.27123 0.27771 0.29644 0.30753 0.31320 0.32920 0.32963 0.33103 0.33589 0.33616 0.33661 0.33713 0.33892 0.34306 0.34338 0.34363 0.34917 0.35036 0.35325 0.35724 0.35886 0.36069 0.36152 0.36613 0.36855 0.36865 0.37562 0.39980 0.40244 0.42028 0.42395 0.42782 0.45394 0.45879 0.46320 0.46490 0.46614 0.47679 0.50489 0.51635 0.54157 0.56261 0.58725 0.59248 0.61346 0.63121 0.64138 0.83711 0.85260 0.99703 Angle between quadratic step and forces= 78.22 degrees. 1 2 0.00086756 0.00000031 0.00000015 0.00000004 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 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 2.74351 2.75869 3.19275 3.42062 2.53638 2.72569 2.28385 2.51487 2.73551 2.29159 2.61107 1.94748 2.65042 2.61292 1.91120 2.52295 2.53780 2.51677 2.53190 2.55084 2.51087 2.53941 2.75604 1.90312 2.65153 2.62798 2.63974 2.83046 2.63238 2.04340 2.63221 2.04591 2.62939 2.04727 2.04799 2.86266 2.06524 2.06532 2.06165 2.05487 2.06201 2.06362 2.06601 2.06367 2.06562 2.05952 2.06169 2.11184 1.90855 1.87602 1.81130 1.90332 1.83418 2.01852 2.07079 2.14852 2.02378 2.03049 2.29591 1.97878 2.00483 2.00244 1.98036 1.99417 2.15580 2.02255 2.10455 2.13184 2.03465 2.11421 2.06630 2.15055 2.06394 2.08779 2.07860 2.11680 2.10665 2.07509 2.10139 2.09407 2.08708 2.10200 2.09675 2.08796 2.09847 2.16156 1.94448 2.17564 2.18154 2.10042 2.00122 2.06995 2.00951 2.20371 2.17378 2.05447 2.05494 1.98833 2.08331 2.21155 1.86339 1.90199 1.90187 1.95598 1.95625 1.88333 1.91847 1.83980 1.92752 1.93114 1.91014 1.93598 1.93351 1.91445 1.93367 1.89414 1.89291 1.89422 1.94187 1.88924 1.93237 1.89838 1.89241 1.90917 -1.08682 2.49102 2.92038 0.21503 0.92248 -1.78287 -2.86837 0.19834 -0.54968 2.51703 1.38308 -1.83340 0.03493 3.12007 1.07935 -3.12217 -1.03000 3.13996 -0.00480 -3.13750 -1.02157 1.02949 0.19985 -2.94325 2.90366 -0.23943 -3.01111 0.13191 0.03200 -3.10817 -0.06901 3.06749 -3.11095 0.02555 3.11122 -0.02466 0.02727 -3.11551 -3.13008 0.00597 -3.13174 0.01330 -0.01126 3.13152 3.13446 -0.01074 0.00276 -3.13994 -3.11357 0.02691 -1.11539 3.08284 0.99033 1.99980 -0.08515 -2.17765 3.03472 -0.18260 -0.02863 3.03724 -3.06608 0.07527 0.00144 -3.14039 0.03492 -3.11869 -3.03477 0.09481 2.36769 -0.83091 -0.84953 2.23506 0.02001 -3.13046 -3.12134 0.01138 -0.01422 3.12736 3.13957 -0.00203 -0.01375 3.12785 3.13679 -0.00479 1.05073 3.14140 -1.05093 -1.03054 1.06013 -3.13220 3.13201 -1.06052 1.03035 0.00003 0.00004 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -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 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 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0.2848494 0.0959319 0.0879474 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= 732 RedAO= T EigKep= 1.31D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 8.94D-07 NBFU= 730 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= 734 734 734 734 734 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.94969187953 -1760.94969188 1 1.755226440659e+03 -1.008099301556e+04 3.590115212047e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323451331 LenY= 11322872971 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 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. 14332 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 720000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.04% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.67D-14 1.00D-09 XBig12= 2.71D+02 6.01D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.67D-14 1.00D-09 XBig12= 8.58D+01 1.23D+00. 138 vectors produced by pass 2 Test12= 6.67D-14 1.00D-09 XBig12= 7.81D-01 6.95D-02. 138 vectors produced by pass 3 Test12= 6.67D-14 1.00D-09 XBig12= 4.28D-03 4.89D-03. 138 vectors produced by pass 4 Test12= 6.67D-14 1.00D-09 XBig12= 1.28D-05 2.87D-04. 128 vectors produced by pass 5 Test12= 6.67D-14 1.00D-09 XBig12= 2.13D-08 1.03D-05. 58 vectors produced by pass 6 Test12= 6.67D-14 1.00D-09 XBig12= 2.80D-11 6.74D-07. 5 vectors produced by pass 7 Test12= 6.67D-14 1.00D-09 XBig12= 4.06D-14 4.15D-08. 1 vectors produced by pass 8 Test12= 6.67D-14 1.00D-09 XBig12= 6.58D-17 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 882 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.05 Bohr**3. 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17.61995 23.56772 23.81147 23.85259 23.85483 23.86168 23.88942 23.89894 23.90312 23.93676 23.94371 23.94938 23.96893 24.04700 24.06810 24.16555 35.51316 35.57139 35.62245 35.68738 35.72690 35.76022 49.88695 49.90581 49.94832 49.97213 50.01121 50.04402 189.34728 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 O O O N N N N N N 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 0.391679 -0.044121 -0.207915 -0.022645 -0.169419 -0.044157 -0.229997 -0.426845 -0.509356 -0.341213 -0.290939 -0.146640 -0.345632 0.064721 0.608702 0.026166 -0.141004 -0.423666 -0.305542 -0.699410 0.271080 0.021045 0.120768 0.215291 0.078427 -0.160912 -0.523754 -0.272930 0.188078 0.458298 0.143834 0.141942 0.138724 0.160204 0.160243 0.302300 0.167282 0.161166 0.169506 0.149896 0.146508 0.149060 0.172420 0.141658 0.197208 0.359889 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O O O N N N N N N C C C C C C C C C C C C C C C 0.391679 -0.044121 -0.207915 -0.022645 -0.169419 -0.044157 -0.229997 0.031453 -0.149467 -0.341213 -0.290939 -0.146640 -0.043332 0.064721 0.608702 0.214244 0.002830 -0.281724 -0.166818 -0.699410 0.271080 0.021045 0.120768 0.215291 0.398873 0.337043 -0.078290 0.238356 0.00000 -9.12441900e-01 2.39089277e+00 -1.47843102e+00 3.23770272e+02 -2.58647864e+01 2.64279257e+02 -6.17235590e+00 1.50557740e+01 2.13093803e+02 -1.0478 0.0002 0.0010 0.0021 1.9438 3.7654 11.3837 20.9623 40.2281 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 11.3674 20.9603 40.2271 45.5616 49.0814 63.0217 76.1943 86.2242 98.0539 109.0637 113.9894 119.7604 126.0058 139.5091 151.9245 160.1121 171.2559 176.5860 189.5899 204.4126 220.4876 235.4229 241.4380 255.1037 271.2495 274.4905 280.2740 315.8769 326.0272 334.7698 354.1883 376.8931 400.6200 438.9685 460.1296 465.3573 475.3853 514.2652 547.5961 562.2459 573.2277 626.0013 633.8253 654.6094 664.6983 707.7341 723.5434 726.5466 736.1811 741.6064 749.5083 759.1752 765.2628 773.0098 802.2346 826.7536 829.9671 842.7878 873.8540 899.6573 903.8354 976.0860 985.1833 996.2739 1006.8100 1013.9568 1018.8712 1050.1404 1053.4829 1071.3034 1114.5103 1122.3347 1128.1239 1138.9519 1151.5508 1163.3787 1173.4324 1176.6147 1179.7193 1200.7001 1203.5689 1213.6943 1239.8612 1288.9518 1295.2921 1300.2562 1303.4835 1317.0207 1335.3044 1367.1232 1381.9090 1406.3984 1421.7024 1447.7377 1465.3003 1468.0641 1469.2756 1484.1382 1484.5063 1489.5600 1492.2114 1495.8332 1500.3245 1508.0843 1516.0897 1526.4448 1529.0057 1603.2345 1608.2273 1609.9738 1631.6994 1640.2102 1768.6831 1780.3676 3035.6656 3037.0528 3043.7003 3046.7476 3081.6628 3103.2998 3104.2654 3115.7222 3121.7793 3132.6164 3158.9503 3174.3377 3189.6794 3199.8981 3219.2417 3262.0545 3610.4275 3652.2886 5.4525 5.1376 5.2052 5.7417 5.6322 5.0740 4.2707 3.3221 3.9331 2.6768 3.9012 3.6029 2.3167 2.1254 3.6602 1.4092 2.7412 7.2484 8.3575 4.7952 5.4430 4.3181 3.6697 8.1992 1.9742 4.7329 4.5904 5.2031 4.0839 6.9809 5.4192 7.1478 4.9380 6.8965 1.1153 6.9337 6.5836 5.7041 6.4160 5.0846 10.6793 5.5935 1.1262 7.1809 6.3268 1.5916 5.6272 5.7998 5.5100 5.0721 9.4512 6.0815 1.7474 3.9136 3.0981 1.7650 2.3151 5.1514 5.0232 1.4084 2.8531 3.5911 1.7268 8.9688 4.9839 1.3333 3.6126 6.6460 3.5184 2.8930 6.0107 3.4696 2.2272 3.2629 1.2749 1.7500 1.2950 1.5469 3.8271 1.1325 2.1189 1.6124 3.4421 6.7879 4.8374 1.5538 1.0917 10.5141 6.4404 1.9324 2.0389 1.7419 1.4495 1.7321 1.8508 1.7571 1.2902 1.0457 1.0375 1.2648 1.2169 1.0574 1.0487 2.3974 1.4935 1.1004 1.9705 4.5493 6.3061 5.6534 5.7503 4.9642 9.5313 9.1089 1.0352 1.0362 1.0573 1.0298 1.1081 1.1003 1.1009 1.1048 1.1073 1.1050 1.1065 1.0873 1.0919 1.0953 1.0936 1.0808 1.0771 1.0777 0.0004 0.0013 0.0050 0.0070 0.0080 0.0119 0.0146 0.0146 0.0223 0.0188 0.0299 0.0304 0.0217 0.0244 0.0498 0.0213 0.0474 0.1332 0.1770 0.1181 0.1559 0.1410 0.1260 0.3144 0.0856 0.2101 0.2125 0.3059 0.2558 0.4610 0.4005 0.5982 0.4669 0.7830 0.1391 0.8847 0.8766 0.8888 1.1335 0.9470 2.0675 1.2915 0.2666 1.8130 1.6470 0.4697 1.7357 1.8038 1.7594 1.6436 3.1282 2.0651 0.6029 1.3778 1.1747 0.7108 0.9396 2.1558 2.2600 0.6716 1.3732 2.0158 0.9875 5.2450 2.9766 0.8076 2.2096 4.3182 2.3006 1.9563 4.3989 2.5750 1.6700 2.4938 0.9961 1.3955 1.0506 1.2618 3.1382 0.9620 1.8084 1.3994 3.1176 6.6444 4.7819 1.5478 1.0928 10.7450 6.7658 2.1279 2.2941 2.0300 1.7262 2.1390 2.3413 2.2313 1.6410 1.3571 1.3471 1.6535 1.5965 1.3940 1.3908 3.2125 2.0226 1.5107 2.7142 6.8896 9.6096 8.6337 9.0203 7.8686 17.5672 17.0113 5.6205 5.6312 5.7708 5.6322 6.2001 6.2430 6.2504 6.3191 6.3580 6.3888 6.5054 6.4550 6.5452 6.6080 6.6773 6.7764 8.2719 8.4702 0.3434 0.2050 0.5414 2.2910 1.4531 0.3348 0.6592 0.2392 2.4347 9.0731 0.1333 0.2805 0.2608 0.2042 0.0886 0.1419 0.2997 5.4360 0.7293 3.0251 3.9944 4.1043 3.4442 1.7461 0.4542 6.5438 2.4149 6.0554 3.7636 7.9641 5.7046 5.5651 5.4193 19.6943 73.7174 19.6793 4.2761 73.7365 22.5932 50.2874 114.9998 11.3236 79.2904 11.4036 17.8615 38.3464 12.2645 14.3154 43.2271 9.0207 11.8540 16.7546 40.1694 6.3362 17.2632 31.0693 27.2453 2.1413 103.0139 0.6126 8.0189 10.6785 2.6928 14.3677 23.5793 0.3639 20.5082 40.3804 84.1841 41.5424 149.8167 140.8014 10.0903 132.0008 0.6207 20.4495 1.2677 3.0359 19.2444 0.3431 52.7240 40.0072 469.7493 10.7962 334.9808 27.9585 0.9591 319.6983 13.1054 224.9300 317.2705 20.7343 225.2844 70.6103 716.7678 186.8645 86.3235 7.8777 7.7761 150.1114 53.9943 18.9941 1.9367 3.9580 143.4570 57.1474 198.2307 473.3331 359.1431 32.2743 5.5060 922.8011 171.4006 559.9833 23.6958 26.5007 15.1490 27.6728 6.0695 10.8351 24.0419 32.9631 14.3860 12.6404 13.7998 2.0073 8.7014 6.3589 5.8028 785.5951 82.3005 71.1434 -0.03 -0.01 -0.02 -0.08 -0.03 -0.01 -0.02 -0.01 -0.01 0.16 0.03 0.08 0.10 0.07 -0.04 -0.08 -0.06 0.08 -0.03 0.02 -0.06 -0.02 0.03 -0.08 -0.02 0.03 -0.07 -0.03 0.03 -0.09 -0.05 -0.02 0.00 -0.06 -0.02 0.00 -0.04 0.02 -0.08 0.03 -0.00 0.01 0.09 0.02 0.03 0.00 -0.02 0.02 0.12 0.02 0.05 0.04 -0.02 0.04 0.10 -0.00 0.06 0.11 0.04 0.02 -0.03 0.03 -0.07 -0.03 0.01 -0.05 -0.04 0.01 -0.06 -0.07 -0.03 0.03 -0.10 -0.09 0.12 0.19 0.05 0.08 -0.12 -0.13 0.19 -0.02 0.06 -0.14 -0.04 -0.04 0.00 -0.01 0.04 -0.09 0.17 0.03 0.07 0.03 -0.03 0.05 0.14 -0.00 0.08 -0.05 -0.07 0.13 -0.15 -0.09 0.09 -0.05 0.01 -0.06 0.15 0.03 0.07 0.22 0.04 0.13 0.21 0.10 0.04 -0.08 -0.12 0.22 -0.14 -0.14 0.22 -0.17 -0.14 0.18 0.03 0.08 -0.14 -0.03 0.06 -0.15 -0.05 0.07 -0.17 -0.03 0.01 -0.05 0.02 0.02 -0.01 0.04 0.03 -0.01 0.04 0.03 -0.03 0.09 0.03 0.14 0.01 0.08 0.01 0.02 -0.05 -0.02 -0.00 -0.03 0.12 0.01 0.02 0.03 -0.00 -0.03 0.10 -0.00 0.00 0.01 0.01 -0.04 0.05 0.01 -0.01 -0.05 -0.01 0.03 -0.07 -0.03 -0.00 -0.04 -0.04 0.01 -0.03 -0.10 -0.03 -0.09 -0.10 -0.01 -0.07 -0.16 -0.06 -0.13 -0.16 -0.05 -0.12 0.02 0.05 0.04 0.00 -0.01 0.09 0.00 -0.02 0.05 -0.00 0.01 -0.03 0.01 -0.03 -0.01 0.03 -0.04 -0.08 0.16 0.06 0.24 0.04 -0.06 -0.09 -0.03 0.05 -0.06 -0.09 -0.04 -0.10 0.02 0.02 0.01 -0.10 -0.01 -0.06 -0.21 -0.08 -0.17 -0.21 -0.07 -0.15 -0.00 0.00 -0.10 0.05 -0.06 -0.11 -0.01 0.03 -0.11 0.16 -0.00 0.24 0.21 0.05 0.31 0.15 0.17 0.23 0.02 -0.04 -0.07 0.05 -0.05 -0.14 0.07 -0.10 -0.08 -0.04 0.07 -0.04 -0.04 0.05 -0.08 -0.01 0.04 -0.04 -0.00 -0.05 0.13 -0.01 -0.01 -0.02 0.02 0.02 0.01 -0.04 0.01 -0.06 -0.11 -0.03 0.16 -0.11 -0.13 -0.15 0.00 0.03 0.03 -0.01 -0.05 0.02 -0.00 -0.03 -0.00 -0.01 -0.04 0.04 0.03 0.00 -0.03 -0.00 -0.01 0.02 0.06 0.05 -0.07 0.10 0.06 -0.14 0.00 -0.01 -0.01 -0.03 -0.01 -0.01 0.06 0.03 0.01 -0.00 0.03 0.01 0.09 0.07 0.03 0.06 0.07 0.03 -0.08 -0.06 -0.02 -0.01 -0.04 0.02 0.01 -0.01 0.01 0.06 0.04 -0.08 0.02 0.02 -0.01 0.03 0.05 0.01 -0.16 -0.07 0.22 -0.02 0.03 0.12 0.10 0.05 -0.13 0.09 0.03 0.01 -0.01 -0.04 -0.01 -0.03 0.03 0.01 0.13 0.10 0.04 0.08 0.10 0.04 0.08 0.13 0.01 0.02 0.01 -0.07 0.11 0.08 -0.16 -0.23 -0.19 0.20 -0.17 -0.02 0.36 -0.10 -0.02 0.16 -0.02 0.07 0.21 -0.01 0.05 0.12 -0.08 -0.06 0.13 0.05 0.10 -0.08 0.14 0.08 -0.21 0.11 -0.04 -0.11 -0.03 -0.05 0.06 0.00 0.04 0.05 0.01 0.07 0.09 -0.02 0.05 0.01 -0.01 -0.05 0.04 -0.05 -0.02 -0.02 0.06 0.04 -0.09 0.08 0.08 -0.06 0.01 0.01 0.04 0.09 0.09 -0.16 0.03 0.03 -0.05 0.09 0.09 -0.17 0.02 0.01 -0.03 -0.01 -0.02 0.05 -0.01 -0.01 0.05 -0.06 -0.06 -0.00 -0.01 -0.02 0.07 -0.13 -0.12 -0.05 -0.08 -0.08 0.03 -0.14 -0.13 -0.03 -0.05 -0.04 0.00 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509.60 542.27 576.40 631.58 662.02 669.55 683.97 739.91 787.87 808.95 824.75 900.68 911.93 941.84 956.35 1018.27 1041.02 1045.34 1059.20 1067.01 1078.38 1092.28 1101.04 1112.19 1154.24 1189.51 1194.14 1212.58 1257.28 1294.41 1300.42 1404.37 1417.46 1433.42 1448.58 1458.86 1465.93 1510.92 1515.73 1541.37 1603.53 1614.79 1623.12 1638.70 1656.82 1673.84 1688.31 1692.89 1697.35 1727.54 1731.67 1746.24 1783.88 1854.51 1863.64 1870.78 1875.42 1894.90 1921.21 1966.99 1988.26 2023.49 2045.51 2082.97 2108.24 2112.22 2113.96 2135.34 2135.87 2143.14 2146.96 2152.17 2158.63 2169.80 2181.31 2196.21 2199.90 2306.70 2313.88 2316.39 2347.65 2359.90 2544.74 2561.55 4367.65 4369.64 4379.21 4383.59 4433.83 4464.96 4466.35 4482.83 4491.54 4507.14 4545.02 4567.16 4589.24 4603.94 4631.77 4693.37 5194.60 5254.83 0.348382 0.375668 0.376612 0.288287 -1760.601310 -1760.574024 -1760.573080 -1760.661405 235.735 99.577 185.895 0.000 0.000 0.000 0.889 2.981 43.925 0.889 2.981 36.146 233.958 93.615 105.825 1 0.593 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16.689292 Optimization CONF466 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3192 6.0770 -3.7578 7.5120 -147.4234 -160.7395 -170.9435 -7.2437 -22.0683 3.7256 12.2788 -1.0374 -11.2414 -7.2437 -22.0683 3.7256 -100.0659 113.6247 -24.5708 -0.8473 18.0521 -79.5370 -9.6678 25.3041 -1.4039 8.5623 -10809.6615 -2732.5300 -1827.7050 -351.9170 -150.0805 71.7613 15.1596 -114.6019 7.2734 -2473.7703 -2238.2123 -788.4860 43.7289 -99.9942 2.8156 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF466 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 14 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 2 2 2 2 2 2 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 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 760 A 732 A 732 1166 760 107 107 2974.7550856380 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 -0.0534146612 0.000000 1.451801 0.000000 1.459835 2.534158 0.000000 4.257837 5.571827 3.679652 0.000000 3.242468 4.686900 2.964121 2.251478 0.000000 7.956718 8.807405 8.218532 8.775166 6.643832 0.000000 3.038580 3.146234 4.378169 6.139489 4.551190 6.769360 0.000000 1.689529 2.566674 2.482053 4.805148 3.017808 6.317031 2.302490 0.000000 3.938912 4.546167 4.776017 6.249250 4.137277 4.530058 2.270726 2.343824 0.000000 4.161950 5.160730 4.247348 5.547061 3.328708 3.989103 4.155280 2.659654 2.337014 0.000000 5.883111 6.660259 6.355086 7.294927 5.072045 2.238804 4.537442 4.219563 2.291299 2.379006 0.000000 6.529384 7.536202 6.461731 7.118639 5.032050 2.295793 6.228784 5.035598 4.051283 2.383621 2.385159 0.000000 5.528521 6.651351 4.989304 5.794266 3.991285 4.598230 6.338979 4.446453 4.634610 2.299514 4.032528 2.305748 0.000000 1.810113 2.638875 2.670727 3.554630 3.084972 8.462620 3.186969 2.779104 4.432362 4.998001 6.391035 7.236475 6.440867 0.000000 2.819222 3.931243 3.117713 2.347910 2.400576 8.442559 4.166894 3.511177 4.938619 5.130951 6.559844 7.138987 6.266978 1.403131 0.000000 2.731834 2.883769 3.833608 4.714167 4.404483 9.288494 3.217876 3.675666 5.014904 6.054143 7.138704 8.296999 7.701205 1.390670 2.433234 0.000000 4.097304 5.017336 4.460980 2.839436 3.480255 9.294968 4.981496 4.781513 5.910664 6.307337 7.475619 8.169253 7.447900 2.404986 1.396890 2.786865 0.000000 4.042649 4.260556 4.992106 4.972435 5.060050 10.041088 4.210366 4.895245 5.954914 7.059439 7.962976 9.173904 8.670909 2.406116 2.804715 1.392994 2.412930 0.000000 4.581162 5.152848 5.243342 4.199319 4.687374 10.048976 4.998147 5.352161 6.356020 7.171798 8.120515 9.119830 8.561063 2.775790 2.424534 2.411145 1.392906 1.391415 0.000000 3.208964 4.587561 2.939667 1.342194 1.208564 7.783943 4.828349 3.548597 4.934227 4.455511 6.133792 6.237203 5.133058 2.552416 1.497813 3.822778 2.485099 4.297991 3.775393 0.000000 2.704337 3.208941 3.787675 5.628268 3.765218 5.884671 1.212657 1.381719 1.402544 2.955508 3.655994 5.106284 5.131628 3.232722 4.011373 3.743523 5.044609 4.821250 5.383860 4.294121 0.000000 4.570645 5.393079 5.034156 6.260059 4.016545 3.428067 3.593272 2.908404 1.382699 1.335088 1.331817 2.669095 3.486086 5.195774 5.446787 6.021729 6.483681 6.951636 7.159885 5.050906 2.539949 0.000000 5.322788 6.378236 5.145424 6.051350 3.956556 3.484958 5.483286 3.939556 3.531194 1.342949 2.688808 1.349848 1.343800 6.142636 6.083747 7.279664 7.219818 8.231570 8.207680 5.156055 4.291657 2.255259 0.000000 6.677230 7.569424 6.893790 7.611269 5.433895 1.330810 5.753176 5.056084 3.488505 2.659433 1.339823 1.328698 3.481366 7.260002 7.269206 8.154000 8.211925 8.978231 9.008852 6.590599 4.763760 2.233829 2.249723 0.000000 9.006836 9.930022 9.085286 9.455769 7.426810 1.447569 8.104339 7.415519 5.843678 4.886301 3.580591 2.678717 4.833589 9.561006 9.428850 10.486202 10.290062 11.237886 11.151593 8.599089 7.148800 4.624014 4.027533 2.390326 0.000000 5.177218 6.555528 4.335718 1.442373 2.656679 8.603586 7.084080 5.477709 6.778896 5.602326 7.425433 6.789568 5.280881 4.810018 3.684759 6.058921 4.219471 6.389574 5.600495 2.357565 6.381383 6.493152 5.784867 7.485164 9.075078 0.000000 10.309246 11.175246 10.488167 10.787584 8.769526 2.378072 9.104114 8.681586 6.888301 6.258860 4.601370 4.163530 6.348190 10.785725 10.666854 11.619754 11.444368 12.306705 12.229589 9.913626 8.255793 5.804152 5.503767 3.635788 1.514853 10.439328 0.000000 4.712443 5.848647 3.881929 4.979845 3.469656 5.930763 6.202197 4.025785 4.949879 2.773807 4.986710 3.677675 1.458434 5.741832 5.591405 7.062213 6.849760 8.081965 7.990148 4.437674 5.043972 4.107814 2.469272 4.718966 6.274908 4.499786 7.787463 0.000000 2.809923 2.415861 4.081855 5.635758 5.125857 9.502433 2.986014 3.733675 5.047122 6.281071 7.290054 8.581514 8.044136 2.136737 3.403654 1.081322 3.867947 2.161950 3.399282 4.685612 3.701128 6.172012 7.569788 8.376587 10.749956 6.930830 11.859330 7.410133 0.000000 2.332509 3.409966 2.548187 4.561490 2.559813 5.734028 3.169596 1.030563 2.463134 1.835113 3.814004 4.201559 3.426606 3.378811 3.767315 4.473073 5.079315 5.610896 5.864077 3.375400 2.057849 2.491280 3.013182 4.422755 6.709463 4.976723 8.053066 3.044152 4.667525 0.000000 4.956424 5.989697 5.104234 2.590384 3.667221 9.522453 5.886078 5.538049 6.553755 6.721513 7.875395 8.373220 7.624293 3.384528 2.141241 3.869478 1.082648 3.396086 2.153734 2.657304 5.838731 6.963324 7.480835 8.486433 10.417728 3.820468 11.560859 7.063988 4.950489 5.675963 0.000000 4.875913 4.835501 5.916124 6.031830 6.119920 10.782701 4.689924 5.710407 6.620893 7.939277 8.680099 10.052989 9.653283 3.386165 3.888034 2.145712 3.397224 1.083368 2.153356 5.380603 5.489449 7.721718 9.151141 9.766952 12.031367 7.455778 13.038227 9.090344 2.489389 6.504582 4.295346 0.000000 5.664319 6.196497 6.293258 4.870471 5.566795 10.800037 5.915028 6.403425 7.260089 8.120431 8.941030 9.968405 9.479425 3.859523 3.401851 3.394965 2.146488 2.151542 1.083749 4.628992 6.358340 8.058131 9.116053 9.821181 11.891247 6.220798 12.912338 8.946469 4.300308 6.894560 2.476614 2.485919 0.000000 9.026861 9.902312 9.009621 9.675112 7.630024 2.078148 8.338971 7.453832 6.072142 4.876415 3.911747 2.624042 4.547414 9.771749 9.709787 10.746256 10.678505 11.601783 11.574547 8.830757 7.319609 4.798133 3.903416 2.670241 1.092877 9.239749 2.175598 5.981368 10.955025 6.702724 10.847848 12.417748 12.376288 0.000000 8.970394 10.016513 8.939013 8.929138 7.033619 2.078088 8.298470 7.463847 6.075111 4.892102 3.914438 2.626335 4.549357 9.414727 9.127171 10.412015 9.934491 11.097026 10.880673 8.187570 7.305832 4.806434 3.911160 2.673206 1.092919 8.437835 2.175825 5.985930 10.779278 6.685398 9.956943 11.940367 11.583308 1.767302 0.000000 6.521549 7.644572 5.916326 6.475527 4.811919 4.652931 7.300413 5.450860 5.495248 3.191595 4.564497 2.429101 1.007090 7.404138 7.150921 8.678405 8.284267 9.614045 9.440261 5.938319 6.092935 4.254351 2.000401 3.743897 4.577886 5.783194 6.072955 2.153091 9.043690 4.432429 8.377173 10.606809 10.327160 4.194827 4.199341 0.000000 4.909066 6.264471 3.849919 2.083981 2.679769 8.392304 7.049157 5.179366 6.627138 5.198686 7.233440 6.402566 4.625527 4.933891 4.046274 6.265830 4.853929 6.807969 6.203450 2.661081 6.238040 6.247699 5.307935 7.222024 8.814444 1.090981 10.242810 3.663748 7.020990 4.579287 4.645874 7.884158 6.937005 8.853363 8.225282 5.121177 0.000000 6.022614 7.339731 5.124059 2.023994 3.711160 9.617129 8.042724 6.481801 7.845189 6.682745 8.497099 7.800184 6.238583 5.549363 4.369851 6.712768 4.672992 6.908126 6.007771 3.232064 7.399535 7.579114 6.820944 8.526833 10.030156 1.087391 11.380255 5.414149 7.619113 6.022707 4.115948 7.939764 6.501476 10.196682 9.340581 6.663841 1.791435 0.000000 5.617518 7.049218 4.930535 2.090529 2.625329 7.919405 7.115614 5.615921 6.549794 5.328271 6.921026 6.223526 4.966884 5.200942 4.029686 6.439491 4.488788 6.721938 5.876721 2.648970 6.361697 6.139496 5.376929 6.890827 8.332265 1.091170 9.644887 4.478441 7.331362 5.029226 4.002513 7.783495 6.448277 8.577370 7.629765 5.387149 1.781406 1.794589 0.000000 10.489084 11.233788 10.757288 11.365826 9.262379 2.634156 9.103304 8.821634 6.925745 6.512867 4.697127 4.586441 6.804275 11.053769 11.067232 11.815689 11.885073 12.555116 12.593077 10.408533 8.312024 5.940753 5.879401 3.901943 2.158984 11.104465 1.092023 8.212499 11.959721 8.269151 12.089276 13.235504 13.304189 2.520738 3.080084 6.601101 10.868359 12.083589 10.366405 0.000000 11.147075 12.053960 11.223901 11.419500 9.471185 3.335806 10.103087 9.546531 7.865107 7.032415 5.574236 4.787455 6.810207 11.652163 11.472131 12.544007 12.255341 13.233166 13.102443 10.626128 9.210290 6.715099 6.135075 4.496101 2.146178 10.953309 1.093283 8.268113 12.812175 8.854856 12.315004 13.996544 13.779448 2.515539 2.515935 6.384213 10.730205 11.850318 10.133888 1.773827 0.000000 10.440855 11.335307 10.698515 10.736650 8.776692 2.634384 9.066550 8.830567 6.928775 6.525068 4.699758 4.588097 6.805939 10.739053 10.558832 11.512170 11.219950 12.089400 11.957139 9.867668 8.300298 5.947892 5.884940 3.904332 2.159111 10.445269 1.092048 8.216220 11.798969 8.255515 11.294926 12.787906 12.568282 3.080011 2.521071 6.604297 10.362147 11.368878 9.595342 1.772041 1.773903 0.000000 4.319941 5.259826 3.528512 5.455517 3.914827 6.235154 5.897112 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8.177254 7.903978 6.538161 6.310864 2.890743 2.784034 4.505765 3.553478 8.625819 8.705232 8.454779 1.771728 1.779733 0.000000 4.719769 5.174189 5.686303 7.008507 4.956964 4.526337 2.419549 3.230294 1.011366 3.217832 2.391307 4.553473 5.480877 5.020600 5.550584 5.387656 6.366749 6.203900 6.655858 5.688373 2.028689 2.027529 4.281787 3.721294 5.933160 7.592457 6.790411 5.913113 5.359875 3.462145 7.017098 6.748004 7.481625 6.266939 6.257481 6.279203 7.521344 8.645968 7.303778 6.741890 7.825375 6.733475 5.783891 6.995542 5.637862 0.000000 C15H18N6O6S 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 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3436,-.5921,1.4902;2.9315,-1.6655,2.2712;2.273,.7682,2.0153;2.726,2.8526,-.983;.9587,1.5337,-.5289;-5.238,-.8315,-.9122;1.1075,-2.9757,.0677;.7352,-.9717,1.1385;-.9795,-2.0842,-.0084;-1.708,.0038,.7473;-3.1353,-1.4598,-.4694;-3.9391,.6712,.239;-2.5034,2.065,1.3847;3.1825,-.5636,-.1135;3.0931,.5336,-.9835;4.0006,-1.6493,-.4071;3.8744,.5285,-2.1415;4.7471,-1.6507,-1.5832;4.6897,-.5595,-2.4445;2.1334,1.6655,-.7806;.3664,-2.0703,.3861;-1.9774,-1.1335,.102;-2.7197,.8864,.7767;-4.0732,-.5099,-.3546;-6.3257,.1214,-.846;1.8749,4.0081,-.8383;-7.507,-.5143,-1.5496;-1.2351,2.4303,2.0053;4.0436,-2.4779,.2863;.0725,-.1826,1.1509;3.8279,1.3806,-2.8076;5.3761,-2.5014,-1.8163;5.2785,-.5508,-3.3543;-6.5421,.3415,.2024;-6.0129,1.0516,-1.327;-3.288,2.6958,1.4128;1.4916,4.062,.1817;2.51,4.8638,-1.0549;1.0393,3.956,-1.5381;-7.7954,-1.4458,-1.058;-8.3603,.1688,-1.5274;-7.2653,-.7338,-2.5917;-1.004,1.7759,2.8497;-1.3151,3.4551,2.3674;-.4193,2.3637,1.284;-1.2358,-2.911,-.5315; 0.2848494 0.0959319 0.0879474 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= 732 RedAO= T EigKep= 1.31D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 8.94D-07 NBFU= 730 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= 737 737 737 737 737 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.94969187935 -1760.94969187920 0.000000000154 -1760.94969187937 -0.000000000176 -1760.94969188 3 1.755226440185e+03 -1.008099301306e+04 3.590115210016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323451331 LenY= 11322872971 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. PT890.700S Mon Sep 9 11:11:07 2024 -89.07935 -19.19125 -19.17359 -19.13301 -19.12543 -19.12460 -19.10831 -14.37013 -14.35894 -14.35649 -14.32336 -14.31921 -14.31577 -10.32843 -10.32781 -10.31462 -10.30713 -10.30155 -10.24265 -10.23688 -10.23301 -10.22710 -10.21244 -10.20836 -10.20599 -10.20555 -10.20341 -10.17364 -8.14011 -6.10334 -6.10226 -6.10121 -1.13563 -1.13190 -1.10897 -1.07888 -1.04544 -1.04302 -1.02136 -0.98729 -0.95094 -0.92857 -0.89901 -0.89770 -0.88831 -0.80413 -0.79458 -0.78581 -0.74793 -0.73534 -0.71956 -0.69481 -0.66713 -0.66029 -0.64933 -0.62954 -0.61433 -0.60481 -0.58591 -0.57976 -0.56693 -0.55416 -0.53570 -0.52558 -0.51426 -0.51106 -0.50819 -0.50376 -0.49517 -0.49087 -0.48629 -0.48247 -0.47613 -0.46567 -0.46289 -0.45630 -0.44820 -0.44507 -0.44067 -0.42366 -0.41972 -0.41432 -0.40806 -0.40672 -0.40546 -0.39795 -0.39416 -0.38675 -0.38156 -0.37725 -0.36187 -0.36178 -0.35847 -0.33831 -0.33331 -0.32817 -0.32081 -0.31460 -0.30085 -0.29560 -0.29412 -0.29230 -0.28632 -0.28453 -0.28242 -0.28004 -0.25807 -0.07259 -0.04629 -0.03827 -0.02193 -0.01333 -0.00451 0.00088 0.00273 0.00910 0.01369 0.01893 0.02187 0.02548 0.02956 0.03191 0.03475 0.03778 0.03948 0.04154 0.04668 0.04983 0.05422 0.06021 0.06235 0.06356 0.06812 0.07184 0.07370 0.07675 0.07873 0.07970 0.08233 0.08671 0.08930 0.09097 0.09791 0.09914 0.10514 0.10738 0.11236 0.11310 0.11519 0.11629 0.12038 0.12224 0.12682 0.12911 0.13092 0.13457 0.13849 0.14127 0.14432 0.14689 0.14972 0.15131 0.15611 0.15885 0.16091 0.16188 0.16738 0.17071 0.17343 0.17506 0.17636 0.17988 0.18169 0.18459 0.18732 0.19016 0.19083 0.19485 0.19740 0.19969 0.20121 0.20225 0.20595 0.20866 0.21136 0.21177 0.21292 0.21556 0.22197 0.22495 0.22802 0.22923 0.23240 0.23403 0.23861 0.24047 0.24397 0.24456 0.24630 0.24687 0.24916 0.25130 0.25300 0.25557 0.26046 0.26204 0.26552 0.27031 0.27189 0.27714 0.27882 0.28167 0.28309 0.28824 0.29029 0.29139 0.29329 0.29838 0.30044 0.30325 0.30677 0.30906 0.30967 0.31643 0.31995 0.32062 0.32522 0.32653 0.33323 0.33664 0.33729 0.34637 0.34759 0.35012 0.35020 0.35701 0.36055 0.36357 0.36855 0.37110 0.37284 0.37526 0.38362 0.38454 0.38964 0.39269 0.39509 0.39951 0.40259 0.40792 0.41284 0.41829 0.42274 0.42588 0.42717 0.42884 0.43373 0.43729 0.43917 0.44287 0.45195 0.45703 0.45892 0.46190 0.47125 0.47557 0.48092 0.48744 0.49237 0.49861 0.50670 0.51424 0.51872 0.52211 0.52667 0.53307 0.53499 0.53936 0.54615 0.55042 0.55492 0.55720 0.56064 0.56413 0.56628 0.58000 0.58191 0.58656 0.59980 0.60180 0.60848 0.60929 0.61842 0.62103 0.62268 0.63325 0.64010 0.64177 0.64775 0.65459 0.65631 0.66324 0.66889 0.67520 0.68181 0.68628 0.68906 0.69145 0.69475 0.69877 0.70725 0.71473 0.71797 0.71879 0.72593 0.73291 0.73684 0.74210 0.74604 0.74893 0.75097 0.76032 0.76503 0.76874 0.77892 0.78396 0.79209 0.79854 0.81233 0.81360 0.81562 0.83159 0.83611 0.84032 0.84884 0.85029 0.85878 0.86683 0.87123 0.87415 0.88186 0.89064 0.89664 0.90189 0.91192 0.91694 0.91833 0.92251 0.93242 0.94037 0.94218 0.95215 0.96080 0.96694 0.97332 0.97561 0.98673 0.99458 0.99552 1.00571 1.00734 1.01756 1.02039 1.02456 1.03138 1.04102 1.04547 1.04947 1.05236 1.06024 1.06237 1.06942 1.07517 1.09034 1.09790 1.10515 1.11272 1.11651 1.12079 1.13104 1.13994 1.14927 1.16385 1.17822 1.18715 1.19042 1.19746 1.20985 1.21503 1.22033 1.22231 1.23258 1.23990 1.24227 1.24394 1.24920 1.25874 1.26226 1.26722 1.27849 1.28091 1.28240 1.28985 1.29686 1.31599 1.31913 1.32542 1.33358 1.34504 1.35054 1.35988 1.37168 1.37727 1.38498 1.39036 1.40192 1.40814 1.43005 1.44514 1.44885 1.45010 1.45176 1.47325 1.47443 1.48241 1.49203 1.50111 1.50535 1.51512 1.51904 1.52141 1.53542 1.54469 1.55259 1.55946 1.56237 1.56323 1.56790 1.58084 1.59136 1.59279 1.60677 1.61702 1.62620 1.63322 1.63993 1.64288 1.65565 1.65793 1.66157 1.66501 1.67882 1.68323 1.68970 1.69208 1.70076 1.70268 1.71613 1.71955 1.72054 1.72279 1.72934 1.73180 1.75182 1.76325 1.77355 1.78199 1.78840 1.79438 1.80103 1.80675 1.82121 1.82514 1.83328 1.83656 1.84303 1.86007 1.87152 1.88458 1.89064 1.89342 1.90452 1.90776 1.92277 1.93009 1.94374 1.95162 1.96082 1.96383 1.96967 1.98251 1.98448 1.99604 2.00199 2.01906 2.03053 2.06044 2.06415 2.07011 2.07507 2.08605 2.09224 2.10690 2.10887 2.11979 2.12212 2.13146 2.13582 2.15254 2.17525 2.18150 2.18546 2.19656 2.21759 2.22998 2.25050 2.25540 2.26317 2.26680 2.28111 2.32159 2.33084 2.33809 2.34707 2.37763 2.38662 2.39738 2.41108 2.41578 2.43110 2.43821 2.45300 2.46074 2.47366 2.47986 2.49102 2.49319 2.50277 2.51067 2.52017 2.53590 2.54012 2.54833 2.55331 2.56341 2.57011 2.57565 2.57821 2.59076 2.60572 2.61107 2.61466 2.63683 2.64625 2.64994 2.65771 2.67096 2.67195 2.68707 2.69576 2.71356 2.71925 2.72376 2.74137 2.74743 2.75320 2.76143 2.76890 2.78142 2.78502 2.78993 2.79801 2.80787 2.81144 2.81581 2.81896 2.82321 2.82806 2.83515 2.83964 2.84356 2.85682 2.86909 2.87277 2.88049 2.88837 2.89194 2.90268 2.90992 2.91433 2.92481 2.92937 2.93724 2.95204 2.95974 2.96607 2.97326 2.97620 2.98674 3.01999 3.02467 3.03119 3.04308 3.05155 3.05339 3.08266 3.09413 3.10085 3.11094 3.13852 3.15587 3.17350 3.21505 3.21709 3.22183 3.23012 3.23278 3.27659 3.30389 3.31027 3.33953 3.34323 3.37302 3.38639 3.38754 3.41061 3.42929 3.48849 3.51647 3.52569 3.53862 3.54795 3.56533 3.57876 3.58014 3.61631 3.62341 3.65586 3.67214 3.69864 3.72821 3.73906 3.74630 3.76491 3.78628 3.78729 3.80617 3.80694 3.83625 3.84610 3.86310 3.89776 3.92804 3.94173 3.95559 3.97201 3.98320 3.98952 4.01657 4.02250 4.05216 4.07529 4.10183 4.13139 4.16151 4.24467 4.29412 4.36792 4.39137 4.46701 4.52964 4.69268 4.76481 4.80741 4.82551 4.86221 4.99623 5.01451 5.02221 5.07764 5.10690 5.11104 5.11848 5.14386 5.15334 5.16872 5.19712 5.25494 5.27764 5.29368 5.35265 5.35992 5.36471 5.42537 5.61765 5.82533 5.87114 5.91611 8.23021 17.40157 17.44876 17.61995 23.56772 23.81147 23.85259 23.85483 23.86168 23.88942 23.89894 23.90312 23.93676 23.94371 23.94938 23.96893 24.04700 24.06810 24.16555 35.51316 35.57139 35.62245 35.68738 35.72690 35.76022 49.88695 49.90582 49.94832 49.97213 50.01121 50.04402 189.34728 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 O O O N N N N N N 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 0.391679 -0.044121 -0.207915 -0.022644 -0.169419 -0.044157 -0.229997 -0.426845 -0.509356 -0.341213 -0.290939 -0.146640 -0.345632 0.064721 0.608701 0.026166 -0.141003 -0.423666 -0.305542 -0.699410 0.271080 0.021045 0.120768 0.215291 0.078427 -0.160912 -0.523754 -0.272930 0.188078 0.458298 0.143834 0.141942 0.138724 0.160204 0.160243 0.302300 0.167282 0.161166 0.169506 0.149896 0.146508 0.149060 0.172420 0.141658 0.197208 0.359889 -0.00000 -2.3192 6.0770 -3.7578 7.5120 -147.4234 -160.7395 -170.9435 -7.2437 -22.0683 3.7256 12.2788 -1.0374 -11.2414 -7.2437 -22.0683 3.7256 -100.0658 113.6247 -24.5708 -0.8473 18.0521 -79.5371 -9.6678 25.3041 -1.4039 8.5623 -10809.6606 -2732.5299 -1827.7050 -351.9170 -150.0809 71.7613 15.1596 -114.6019 7.2734 -2473.7702 -2238.2121 -788.4860 43.7289 -99.9943 2.8156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction CONF466 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.9496919 RMSD=1.590e-09 Dipole=-0.5052497,2.3536492,1.7145653 Quadrupole=19.7826835,-16.2067758,-3.5759078,2.6549508,-4.4284874,4.7648477 PG=C01 [X(C15H18N6O6S1)] 0 1.5124271484 -2.3510529468 0.3187753635 0 1.8504965202 -3.5764538213 -0.382528887 0 1.0563173195 -2.379591256 1.7052339767 0 2.4541518989 0.7183802657 3.1153643288 0 0.842364059 0.5727248451 1.5500913535 0 -4.2688829701 2.4786613236 -2.2424097008 0 1.2993010042 -1.3590155493 -2.5453837681 0 0.2616386718 -1.5641191316 -0.5002309841 0 -0.6587480018 -0.2576839351 -2.2147654717 0 -1.8954408293 -0.0293192212 -0.2449743798 0 -2.4836677486 1.1276477071 -2.2387360359 0 -3.7736782663 1.4382412396 -0.2567193745 0 -3.1394542531 0.3197336551 1.6572233191 0 2.9346365291 -1.2390418058 0.1873910127 0 3.0790599923 -0.1113509401 1.0097243619 0 3.9310463814 -1.6066920434 -0.7103631248 0 4.267012367 0.6194446187 0.9322135148 0 5.0948511346 -0.8460765005 -0.7967059462 0 5.2652423741 0.260414367 0.0295385654 0 1.9873221344 0.4021278227 1.8973576095 0 0.3845187262 -1.0954580641 -1.7942188135 0 -1.7230669702 0.2968748491 -1.5280740665 0 -2.9296672314 0.5812645632 0.3559198929 0 -3.4957805518 1.6560613887 -1.5376427061 0 -5.3956996384 3.1057994058 -1.5848094585 0 1.4814869723 1.2501569259 4.0381731852 0 -6.0826099429 3.9688591046 -2.6231074775 0 -2.305177738 -0.5831956783 2.4419086525 0 3.7847081562 -2.4813526741 -1.3290809607 0 -0.4397318503 -1.0948887454 0.091345862 0 4.3958613513 1.4784622819 1.5784430439 0 5.8661806617 -1.1270796715 -1.5036524506 0 6.1745183127 0.847546791 -0.025284586 0 -6.0571206914 2.3283094004 -1.1944114971 0 -5.0311685506 3.6931182648 -0.7382599205 0 -3.9368103052 0.7725252955 2.0736755725 0 0.7028979726 0.5092415564 4.2254755933 0 2.0345730196 1.4639316758 4.9496643282 0 1.0297002335 2.1577093894 3.6345777137 0 -6.4293987091 3.3628280365 -3.4627374979 0 -6.9459939337 4.4676561252 -2.1747361486 0 -5.4010531683 4.7316201255 -3.0055267587 0 -2.3677724461 -1.6077643179 2.0661918549 0 -2.6588937414 -0.5654365982 3.4726082497 0 -1.2611260912 -0.2680311528 2.4118326732 0 -0.5651709901 0.0491450552 -3.1739110051 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H18N6O6S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5124,-2.3511,.3188;1.8505,-3.5765,-.3825;1.0563,-2.3796,1.7052;2.4542,.7184,3.1154;.8424,.5727,1.5501;-4.2689,2.4787,-2.2424;1.2993,-1.359,-2.5454;.2616,-1.5641,-.5002;-.6587,-.2577,-2.2148;-1.8954,-.0293,-.245;-2.4837,1.1276,-2.2387;-3.7737,1.4382,-.2567;-3.1395,.3197,1.6572;2.9346,-1.239,.1874;3.0791,-.1114,1.0097;3.931,-1.6067,-.7104;4.267,.6194,.9322;5.0949,-.8461,-.7967;5.2652,.2604,.0295;1.9873,.4021,1.8974;.3845,-1.0955,-1.7942;-1.7231,.2969,-1.5281;-2.9297,.5813,.3559;-3.4958,1.6561,-1.5376;-5.3957,3.1058,-1.5848;1.4815,1.2502,4.0382;-6.0826,3.9689,-2.6231;-2.3052,-.5832,2.4419;3.7847,-2.4814,-1.3291;-.4397,-1.0949,.0913;4.3959,1.4785,1.5784;5.8662,-1.1271,-1.5037;6.1745,.8475,-.0253;-6.0571,2.3283,-1.1944;-5.0312,3.6931,-.7383;-3.9368,.7725,2.0737;.7029,.5092,4.2255;2.0346,1.4639,4.9497;1.0297,2.1577,3.6346;-6.4294,3.3628,-3.4627;-6.946,4.4677,-2.1747;-5.4011,4.7316,-3.0055;-2.3678,-1.6078,2.0662;-2.6589,-.5654,3.4726;-1.2611,-.268,2.4118;-.5652,.0491,-3.1739; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF466 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 14 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 2 2 2 2 2 2 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 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 760 A 732 A 732 1166 760 107 107 2974.7550856380 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 -0.0534146612 0.000000 1.451801 0.000000 1.459835 2.534158 0.000000 4.257837 5.571827 3.679652 0.000000 3.242468 4.686900 2.964121 2.251478 0.000000 7.956718 8.807405 8.218532 8.775166 6.643832 0.000000 3.038580 3.146234 4.378169 6.139489 4.551190 6.769360 0.000000 1.689529 2.566674 2.482053 4.805148 3.017808 6.317031 2.302490 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7.624293 3.384528 2.141241 3.869478 1.082648 3.396086 2.153734 2.657304 5.838731 6.963324 7.480835 8.486433 10.417728 3.820468 11.560859 7.063988 4.950489 5.675963 0.000000 4.875913 4.835501 5.916124 6.031830 6.119920 10.782701 4.689924 5.710407 6.620893 7.939277 8.680099 10.052989 9.653283 3.386165 3.888034 2.145712 3.397224 1.083368 2.153356 5.380603 5.489449 7.721718 9.151141 9.766952 12.031367 7.455778 13.038227 9.090344 2.489389 6.504582 4.295346 0.000000 5.664319 6.196497 6.293258 4.870471 5.566795 10.800037 5.915028 6.403425 7.260089 8.120431 8.941030 9.968405 9.479425 3.859523 3.401851 3.394965 2.146488 2.151542 1.083749 4.628992 6.358340 8.058131 9.116053 9.821181 11.891247 6.220798 12.912338 8.946469 4.300308 6.894560 2.476614 2.485919 0.000000 9.026861 9.902312 9.009621 9.675112 7.630024 2.078148 8.338971 7.453832 6.072142 4.876415 3.911747 2.624042 4.547414 9.771749 9.709787 10.746256 10.678505 11.601783 11.574547 8.830757 7.319609 4.798133 3.903416 2.670241 1.092877 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3.674539 4.803132 2.838323 5.101795 4.080519 2.116128 5.637499 5.746596 6.883631 7.089904 8.029141 8.117941 4.799481 4.768683 4.118500 2.834185 4.991251 6.686990 5.183939 8.178525 1.093079 7.081246 2.807205 7.450465 8.987371 9.130912 6.303610 6.561858 2.850915 4.309668 6.093470 5.308620 8.471874 8.709553 8.666655 0.000000 5.525849 6.653037 4.496394 5.283848 4.153347 6.672333 7.246606 5.030937 6.036681 3.832845 5.959588 4.377825 2.076075 6.521808 6.260679 7.874565 7.471661 8.855866 8.679210 5.000492 6.105960 5.160056 3.331965 5.544190 6.822430 4.556204 8.333032 1.089850 8.261172 4.078962 7.585180 9.887138 9.605256 6.457769 6.441614 2.319531 3.608793 5.322468 4.587754 8.817425 8.695042 8.805934 1.774600 0.000000 4.051230 5.332571 3.213800 3.907845 2.423662 6.184892 5.685071 3.532530 4.665659 2.741890 5.007027 4.042951 2.107847 4.847208 4.563734 6.204738 5.791131 7.143340 6.967644 3.356518 4.591694 4.006916 2.780667 4.928911 6.667127 3.531544 8.157731 1.090998 6.659855 2.596737 5.978820 8.177254 7.903978 6.538161 6.310864 2.890743 2.784034 4.505765 3.553478 8.625819 8.705232 8.454779 1.771728 1.779733 0.000000 4.719769 5.174189 5.686303 7.008507 4.956964 4.526337 2.419549 3.230294 1.011366 3.217832 2.391307 4.553473 5.480877 5.020600 5.550584 5.387656 6.366749 6.203900 6.655858 5.688373 2.028689 2.027529 4.281787 3.721294 5.933160 7.592457 6.790411 5.913113 5.359875 3.462145 7.017098 6.748004 7.481625 6.266939 6.257481 6.279203 7.521344 8.645968 7.303778 6.741890 7.825375 6.733475 5.783891 6.995542 5.637862 0.000000 C15H18N6O6S 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 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3436,-.5921,1.4902;2.9315,-1.6655,2.2712;2.273,.7682,2.0153;2.726,2.8526,-.983;.9587,1.5337,-.5289;-5.238,-.8315,-.9122;1.1075,-2.9757,.0677;.7352,-.9717,1.1385;-.9795,-2.0842,-.0084;-1.708,.0038,.7473;-3.1353,-1.4598,-.4694;-3.9391,.6712,.239;-2.5034,2.065,1.3847;3.1825,-.5636,-.1135;3.0931,.5336,-.9835;4.0006,-1.6493,-.4071;3.8744,.5285,-2.1415;4.7471,-1.6507,-1.5832;4.6897,-.5595,-2.4445;2.1334,1.6655,-.7806;.3664,-2.0703,.3861;-1.9774,-1.1335,.102;-2.7197,.8864,.7767;-4.0732,-.5099,-.3546;-6.3257,.1214,-.846;1.8749,4.0081,-.8383;-7.507,-.5143,-1.5496;-1.2351,2.4303,2.0053;4.0436,-2.4779,.2863;.0725,-.1826,1.1509;3.8279,1.3806,-2.8076;5.3761,-2.5014,-1.8163;5.2785,-.5508,-3.3543;-6.5421,.3415,.2024;-6.0129,1.0516,-1.327;-3.288,2.6958,1.4128;1.4916,4.062,.1817;2.51,4.8638,-1.0549;1.0393,3.956,-1.5381;-7.7954,-1.4458,-1.058;-8.3603,.1688,-1.5274;-7.2653,-.7338,-2.5917;-1.004,1.7759,2.8497;-1.3151,3.4551,2.3674;-.4193,2.3637,1.284;-1.2358,-2.911,-.5315; 0.2848494 0.0959319 0.0879474 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= 732 RedAO= T EigKep= 1.31D-06 NBF= 732 NBsUse= 730 1.00D-06 EigRej= 8.94D-07 NBFU= 730 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= 737 737 737 737 737 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.94969187935 -1760.94969187955 -0.000000000202 -1760.94969187926 0.000000000297 -1760.94969188 3 1.755226440185e+03 -1.008099301306e+04 3.590115210016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323451331 LenY= 11322872971 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 4.5740 271.06 0.0228 0.000 107 108 0.70103 -1760.78160135 2 Singlet-A 4.9130 252.36 0.0486 0.000 99 108 0.10628 100 108 -0.11365 103 108 -0.25746 104 108 -0.12826 104 109 0.20744 105 108 0.47279 105 109 0.11549 106 108 0.25486 3 Singlet-A 5.0136 247.29 0.0107 0.000 97 108 -0.10654 98 108 0.13513 99 108 -0.30763 100 108 0.33870 104 108 -0.18343 104 109 0.12432 105 109 0.14893 106 108 0.37947 4 Singlet-A 5.0998 243.12 0.0016 0.000 100 108 -0.25877 104 108 0.23089 105 108 -0.29831 106 108 0.48550 5 Singlet-A 5.1504 240.73 0.0455 0.000 100 108 0.19508 103 108 0.31536 104 108 0.31366 105 108 0.22441 107 109 0.19170 107 110 0.35040 107 111 -0.13455 6 Singlet-A 5.1816 239.28 0.0548 0.000 100 108 -0.11693 103 108 -0.24311 104 108 -0.24197 105 108 -0.15602 106 108 -0.12112 107 109 0.19401 107 110 0.46348 107 111 -0.15521 7 Singlet-A 5.2645 235.51 0.0198 0.000 99 108 -0.31096 100 108 0.11839 103 108 -0.35709 103 110 -0.12273 104 108 0.39521 104 109 0.15052 106 108 -0.12726 8 Singlet-A 5.3641 231.14 0.0027 0.000 107 109 0.64026 107 110 -0.25475 9 Singlet-A 5.4013 229.55 0.0090 0.000 99 108 -0.12091 102 108 0.62327 102 110 0.16756 10 Singlet-A 5.4711 226.62 0.0052 0.000 99 108 -0.28304 100 108 -0.23893 100 110 -0.10836 101 108 -0.15066 102 108 -0.21547 103 110 0.37120 104 110 -0.19990 105 110 0.24214 PT24025.300S Mon Sep 9 12:01:19 2024 -89.07935 -19.19125 -19.17359 -19.13301 -19.12543 -19.12460 -19.10831 -14.37013 -14.35894 -14.35649 -14.32336 -14.31921 -14.31577 -10.32843 -10.32781 -10.31462 -10.30713 -10.30155 -10.24265 -10.23688 -10.23301 -10.22710 -10.21244 -10.20836 -10.20599 -10.20555 -10.20341 -10.17364 -8.14011 -6.10334 -6.10226 -6.10121 -1.13563 -1.13190 -1.10897 -1.07888 -1.04544 -1.04302 -1.02136 -0.98729 -0.95094 -0.92857 -0.89901 -0.89770 -0.88831 -0.80413 -0.79458 -0.78581 -0.74793 -0.73534 -0.71956 -0.69481 -0.66713 -0.66029 -0.64933 -0.62954 -0.61433 -0.60481 -0.58591 -0.57976 -0.56693 -0.55416 -0.53570 -0.52558 -0.51426 -0.51106 -0.50819 -0.50376 -0.49517 -0.49087 -0.48629 -0.48247 -0.47613 -0.46567 -0.46289 -0.45630 -0.44820 -0.44507 -0.44067 -0.42366 -0.41972 -0.41432 -0.40806 -0.40672 -0.40546 -0.39795 -0.39416 -0.38675 -0.38156 -0.37725 -0.36187 -0.36178 -0.35847 -0.33831 -0.33331 -0.32817 -0.32081 -0.31460 -0.30085 -0.29560 -0.29412 -0.29230 -0.28632 -0.28453 -0.28242 -0.28004 -0.25807 -0.07259 -0.04629 -0.03827 -0.02193 -0.01333 -0.00451 0.00088 0.00273 0.00910 0.01369 0.01893 0.02187 0.02548 0.02956 0.03191 0.03475 0.03778 0.03948 0.04154 0.04668 0.04983 0.05422 0.06021 0.06235 0.06356 0.06812 0.07184 0.07370 0.07675 0.07873 0.07970 0.08233 0.08671 0.08930 0.09097 0.09791 0.09914 0.10514 0.10738 0.11236 0.11310 0.11519 0.11629 0.12038 0.12224 0.12682 0.12911 0.13092 0.13457 0.13849 0.14127 0.14432 0.14689 0.14972 0.15131 0.15611 0.15885 0.16091 0.16188 0.16738 0.17071 0.17343 0.17506 0.17636 0.17988 0.18169 0.18459 0.18732 0.19016 0.19083 0.19485 0.19740 0.19969 0.20121 0.20225 0.20595 0.20866 0.21136 0.21177 0.21292 0.21556 0.22197 0.22495 0.22802 0.22923 0.23240 0.23403 0.23861 0.24047 0.24397 0.24456 0.24630 0.24687 0.24916 0.25130 0.25300 0.25557 0.26046 0.26204 0.26552 0.27031 0.27189 0.27714 0.27882 0.28167 0.28309 0.28824 0.29029 0.29139 0.29329 0.29838 0.30044 0.30325 0.30677 0.30906 0.30967 0.31643 0.31995 0.32062 0.32522 0.32653 0.33323 0.33664 0.33729 0.34637 0.34759 0.35012 0.35020 0.35701 0.36055 0.36357 0.36855 0.37110 0.37284 0.37526 0.38362 0.38454 0.38964 0.39269 0.39509 0.39951 0.40259 0.40792 0.41284 0.41829 0.42274 0.42588 0.42717 0.42884 0.43373 0.43729 0.43917 0.44287 0.45195 0.45703 0.45892 0.46190 0.47125 0.47557 0.48092 0.48744 0.49237 0.49861 0.50670 0.51424 0.51872 0.52211 0.52667 0.53307 0.53499 0.53936 0.54615 0.55042 0.55492 0.55720 0.56064 0.56413 0.56628 0.58000 0.58191 0.58656 0.59980 0.60180 0.60848 0.60929 0.61842 0.62103 0.62268 0.63325 0.64010 0.64177 0.64775 0.65459 0.65631 0.66324 0.66889 0.67520 0.68181 0.68628 0.68906 0.69145 0.69475 0.69877 0.70725 0.71473 0.71797 0.71879 0.72593 0.73291 0.73684 0.74210 0.74604 0.74893 0.75097 0.76032 0.76503 0.76874 0.77892 0.78396 0.79209 0.79854 0.81233 0.81360 0.81562 0.83159 0.83611 0.84032 0.84884 0.85029 0.85878 0.86683 0.87123 0.87415 0.88186 0.89064 0.89664 0.90189 0.91192 0.91694 0.91833 0.92251 0.93242 0.94037 0.94218 0.95215 0.96080 0.96694 0.97332 0.97561 0.98673 0.99458 0.99552 1.00571 1.00734 1.01756 1.02039 1.02456 1.03138 1.04102 1.04547 1.04947 1.05236 1.06024 1.06237 1.06942 1.07517 1.09034 1.09790 1.10515 1.11272 1.11651 1.12079 1.13104 1.13994 1.14927 1.16385 1.17822 1.18715 1.19042 1.19746 1.20985 1.21503 1.22033 1.22231 1.23258 1.23990 1.24227 1.24394 1.24920 1.25874 1.26226 1.26722 1.27849 1.28091 1.28240 1.28985 1.29686 1.31599 1.31913 1.32542 1.33358 1.34504 1.35054 1.35988 1.37168 1.37727 1.38498 1.39036 1.40192 1.40814 1.43005 1.44514 1.44885 1.45010 1.45176 1.47325 1.47443 1.48241 1.49203 1.50111 1.50535 1.51512 1.51904 1.52141 1.53542 1.54469 1.55259 1.55946 1.56237 1.56323 1.56790 1.58084 1.59136 1.59279 1.60677 1.61702 1.62620 1.63322 1.63993 1.64288 1.65565 1.65793 1.66157 1.66501 1.67882 1.68323 1.68970 1.69208 1.70076 1.70268 1.71613 1.71955 1.72054 1.72279 1.72934 1.73180 1.75182 1.76325 1.77355 1.78199 1.78840 1.79438 1.80103 1.80675 1.82121 1.82514 1.83328 1.83656 1.84303 1.86007 1.87152 1.88458 1.89064 1.89342 1.90452 1.90776 1.92277 1.93009 1.94374 1.95162 1.96082 1.96383 1.96967 1.98251 1.98448 1.99604 2.00199 2.01906 2.03053 2.06044 2.06415 2.07011 2.07507 2.08605 2.09224 2.10690 2.10887 2.11979 2.12212 2.13146 2.13582 2.15254 2.17525 2.18150 2.18546 2.19656 2.21759 2.22998 2.25050 2.25540 2.26317 2.26680 2.28111 2.32159 2.33084 2.33809 2.34707 2.37763 2.38662 2.39738 2.41108 2.41578 2.43110 2.43821 2.45300 2.46074 2.47366 2.47986 2.49102 2.49319 2.50277 2.51067 2.52017 2.53590 2.54012 2.54833 2.55331 2.56341 2.57011 2.57565 2.57821 2.59076 2.60572 2.61107 2.61466 2.63683 2.64625 2.64994 2.65771 2.67096 2.67195 2.68707 2.69576 2.71356 2.71925 2.72376 2.74137 2.74743 2.75320 2.76143 2.76890 2.78142 2.78502 2.78993 2.79801 2.80787 2.81144 2.81581 2.81896 2.82321 2.82806 2.83515 2.83964 2.84356 2.85682 2.86909 2.87277 2.88049 2.88837 2.89194 2.90268 2.90992 2.91433 2.92481 2.92937 2.93724 2.95204 2.95974 2.96607 2.97326 2.97620 2.98674 3.01999 3.02467 3.03119 3.04308 3.05155 3.05339 3.08266 3.09413 3.10085 3.11094 3.13852 3.15587 3.17350 3.21505 3.21709 3.22183 3.23012 3.23278 3.27659 3.30389 3.31027 3.33953 3.34323 3.37302 3.38639 3.38754 3.41061 3.42929 3.48849 3.51647 3.52569 3.53862 3.54795 3.56533 3.57876 3.58014 3.61631 3.62341 3.65586 3.67214 3.69864 3.72821 3.73906 3.74630 3.76491 3.78628 3.78729 3.80617 3.80694 3.83625 3.84610 3.86310 3.89776 3.92804 3.94173 3.95559 3.97201 3.98320 3.98952 4.01657 4.02250 4.05216 4.07529 4.10183 4.13139 4.16151 4.24467 4.29412 4.36792 4.39137 4.46701 4.52964 4.69268 4.76481 4.80741 4.82551 4.86221 4.99623 5.01451 5.02221 5.07764 5.10690 5.11104 5.11848 5.14386 5.15334 5.16872 5.19712 5.25494 5.27764 5.29368 5.35265 5.35992 5.36471 5.42537 5.61765 5.82533 5.87114 5.91611 8.23021 17.40157 17.44876 17.61995 23.56772 23.81147 23.85259 23.85483 23.86168 23.88942 23.89894 23.90312 23.93676 23.94371 23.94938 23.96893 24.04700 24.06810 24.16555 35.51316 35.57139 35.62245 35.68738 35.72690 35.76022 49.88695 49.90582 49.94832 49.97213 50.01121 50.04402 189.34728 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 O O O N N N N N N 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 0.391679 -0.044121 -0.207915 -0.022644 -0.169419 -0.044157 -0.229997 -0.426845 -0.509356 -0.341213 -0.290939 -0.146640 -0.345632 0.064721 0.608701 0.026166 -0.141003 -0.423666 -0.305542 -0.699410 0.271080 0.021045 0.120768 0.215291 0.078427 -0.160912 -0.523754 -0.272930 0.188078 0.458298 0.143834 0.141942 0.138724 0.160204 0.160243 0.302300 0.167282 0.161166 0.169506 0.149896 0.146508 0.149060 0.172420 0.141658 0.197208 0.359889 -0.00000 -2.3192 6.0770 -3.7578 7.5120 -147.4234 -160.7395 -170.9435 -7.2437 -22.0683 3.7256 12.2788 -1.0374 -11.2414 -7.2437 -22.0683 3.7256 -100.0658 113.6247 -24.5708 -0.8473 18.0521 -79.5371 -9.6678 25.3041 -1.4039 8.5623 -10809.6606 -2732.5299 -1827.7050 -351.9170 -150.0809 71.7613 15.1596 -114.6019 7.2734 -2473.7702 -2238.2121 -788.4860 43.7289 -99.9943 2.8156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum CONF466 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.9496919 RMSD=1.576e-09 PG=C01 [X(C15H18N6O6S1)] 0 1.5124271484 -2.3510529468 0.3187753635 0 1.8504965202 -3.5764538213 -0.382528887 0 1.0563173195 -2.379591256 1.7052339767 0 2.4541518989 0.7183802657 3.1153643288 0 0.842364059 0.5727248451 1.5500913535 0 -4.2688829701 2.4786613236 -2.2424097008 0 1.2993010042 -1.3590155493 -2.5453837681 0 0.2616386718 -1.5641191316 -0.5002309841 0 -0.6587480018 -0.2576839351 -2.2147654717 0 -1.8954408293 -0.0293192212 -0.2449743798 0 -2.4836677486 1.1276477071 -2.2387360359 0 -3.7736782663 1.4382412396 -0.2567193745 0 -3.1394542531 0.3197336551 1.6572233191 0 2.9346365291 -1.2390418058 0.1873910127 0 3.0790599923 -0.1113509401 1.0097243619 0 3.9310463814 -1.6066920434 -0.7103631248 0 4.267012367 0.6194446187 0.9322135148 0 5.0948511346 -0.8460765005 -0.7967059462 0 5.2652423741 0.260414367 0.0295385654 0 1.9873221344 0.4021278227 1.8973576095 0 0.3845187262 -1.0954580641 -1.7942188135 0 -1.7230669702 0.2968748491 -1.5280740665 0 -2.9296672314 0.5812645632 0.3559198929 0 -3.4957805518 1.6560613887 -1.5376427061 0 -5.3956996384 3.1057994058 -1.5848094585 0 1.4814869723 1.2501569259 4.0381731852 0 -6.0826099429 3.9688591046 -2.6231074775 0 -2.305177738 -0.5831956783 2.4419086525 0 3.7847081562 -2.4813526741 -1.3290809607 0 -0.4397318503 -1.0948887454 0.091345862 0 4.3958613513 1.4784622819 1.5784430439 0 5.8661806617 -1.1270796715 -1.5036524506 0 6.1745183127 0.847546791 -0.025284586 0 -6.0571206914 2.3283094004 -1.1944114971 0 -5.0311685506 3.6931182648 -0.7382599205 0 -3.9368103052 0.7725252955 2.0736755725 0 0.7028979726 0.5092415564 4.2254755933 0 2.0345730196 1.4639316758 4.9496643282 0 1.0297002335 2.1577093894 3.6345777137 0 -6.4293987091 3.3628280365 -3.4627374979 0 -6.9459939337 4.4676561252 -2.1747361486 0 -5.4010531683 4.7316201255 -3.0055267587 0 -2.3677724461 -1.6077643179 2.0661918549 0 -2.6588937414 -0.5654365982 3.4726082497 0 -1.2611260912 -0.2680311528 2.4118326732 0 -0.5651709901 0.0491450552 -3.1739110051 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H18N6O6S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5124,-2.3511,.3188;1.8505,-3.5765,-.3825;1.0563,-2.3796,1.7052;2.4542,.7184,3.1154;.8424,.5727,1.5501;-4.2689,2.4787,-2.2424;1.2993,-1.359,-2.5454;.2616,-1.5641,-.5002;-.6587,-.2577,-2.2148;-1.8954,-.0293,-.245;-2.4837,1.1276,-2.2387;-3.7737,1.4382,-.2567;-3.1395,.3197,1.6572;2.9346,-1.239,.1874;3.0791,-.1114,1.0097;3.931,-1.6067,-.7104;4.267,.6194,.9322;5.0949,-.8461,-.7967;5.2652,.2604,.0295;1.9873,.4021,1.8974;.3845,-1.0955,-1.7942;-1.7231,.2969,-1.5281;-2.9297,.5813,.3559;-3.4958,1.6561,-1.5376;-5.3957,3.1058,-1.5848;1.4815,1.2502,4.0382;-6.0826,3.9689,-2.6231;-2.3052,-.5832,2.4419;3.7847,-2.4814,-1.3291;-.4397,-1.0949,.0913;4.3959,1.4785,1.5784;5.8662,-1.1271,-1.5037;6.1745,.8475,-.0253;-6.0571,2.3283,-1.1944;-5.0312,3.6931,-.7383;-3.9368,.7725,2.0737;.7029,.5092,4.2255;2.0346,1.4639,4.9497;1.0297,2.1577,3.6346;-6.4294,3.3628,-3.4627;-6.946,4.4677,-2.1747;-5.4011,4.7316,-3.0055;-2.3678,-1.6078,2.0662;-2.6589,-.5654,3.4726;-1.2611,-.268,2.4118;-.5652,.0491,-3.1739; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF466 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 16 16 16 16 16 16 14 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 2 2 2 2 2 2 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 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 1430 A 1262 A 1262 1836 1430 107 107 2974.7550856380 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 -0.0534146612 0.000000 1.451801 0.000000 1.459835 2.534158 0.000000 4.257837 5.571827 3.679652 0.000000 3.242468 4.686900 2.964121 2.251478 0.000000 7.956718 8.807405 8.218532 8.775166 6.643832 0.000000 3.038580 3.146234 4.378169 6.139489 4.551190 6.769360 0.000000 1.689529 2.566674 2.482053 4.805148 3.017808 6.317031 2.302490 0.000000 3.938912 4.546167 4.776017 6.249250 4.137277 4.530058 2.270726 2.343824 0.000000 4.161950 5.160730 4.247348 5.547061 3.328708 3.989103 4.155280 2.659654 2.337014 0.000000 5.883111 6.660259 6.355086 7.294927 5.072045 2.238804 4.537442 4.219563 2.291299 2.379006 0.000000 6.529384 7.536202 6.461731 7.118639 5.032050 2.295793 6.228784 5.035598 4.051283 2.383621 2.385159 0.000000 5.528521 6.651351 4.989304 5.794266 3.991285 4.598230 6.338979 4.446453 4.634610 2.299514 4.032528 2.305748 0.000000 1.810113 2.638875 2.670727 3.554630 3.084972 8.462620 3.186969 2.779104 4.432362 4.998001 6.391035 7.236475 6.440867 0.000000 2.819222 3.931243 3.117713 2.347910 2.400576 8.442559 4.166894 3.511177 4.938619 5.130951 6.559844 7.138987 6.266978 1.403131 0.000000 2.731834 2.883769 3.833608 4.714167 4.404483 9.288494 3.217876 3.675666 5.014904 6.054143 7.138704 8.296999 7.701205 1.390670 2.433234 0.000000 4.097304 5.017336 4.460980 2.839436 3.480255 9.294968 4.981496 4.781513 5.910664 6.307337 7.475619 8.169253 7.447900 2.404986 1.396890 2.786865 0.000000 4.042649 4.260556 4.992106 4.972435 5.060050 10.041088 4.210366 4.895245 5.954914 7.059439 7.962976 9.173904 8.670909 2.406116 2.804715 1.392994 2.412930 0.000000 4.581162 5.152848 5.243342 4.199319 4.687374 10.048976 4.998147 5.352161 6.356020 7.171798 8.120515 9.119830 8.561063 2.775790 2.424534 2.411145 1.392906 1.391415 0.000000 3.208964 4.587561 2.939667 1.342194 1.208564 7.783943 4.828349 3.548597 4.934227 4.455511 6.133792 6.237203 5.133058 2.552416 1.497813 3.822778 2.485099 4.297991 3.775393 0.000000 2.704337 3.208941 3.787675 5.628268 3.765218 5.884671 1.212657 1.381719 1.402544 2.955508 3.655994 5.106284 5.131628 3.232722 4.011373 3.743523 5.044609 4.821250 5.383860 4.294121 0.000000 4.570645 5.393079 5.034156 6.260059 4.016545 3.428067 3.593272 2.908404 1.382699 1.335088 1.331817 2.669095 3.486086 5.195774 5.446787 6.021729 6.483681 6.951636 7.159885 5.050906 2.539949 0.000000 5.322788 6.378236 5.145424 6.051350 3.956556 3.484958 5.483286 3.939556 3.531194 1.342949 2.688808 1.349848 1.343800 6.142636 6.083747 7.279664 7.219818 8.231570 8.207680 5.156055 4.291657 2.255259 0.000000 6.677230 7.569424 6.893790 7.611269 5.433895 1.330810 5.753176 5.056084 3.488505 2.659433 1.339823 1.328698 3.481366 7.260002 7.269206 8.154000 8.211925 8.978231 9.008852 6.590599 4.763760 2.233829 2.249723 0.000000 9.006836 9.930022 9.085286 9.455769 7.426810 1.447569 8.104339 7.415519 5.843678 4.886301 3.580591 2.678717 4.833589 9.561006 9.428850 10.486202 10.290062 11.237886 11.151593 8.599089 7.148800 4.624014 4.027533 2.390326 0.000000 5.177218 6.555528 4.335718 1.442373 2.656679 8.603586 7.084080 5.477709 6.778896 5.602326 7.425433 6.789568 5.280881 4.810018 3.684759 6.058921 4.219471 6.389574 5.600495 2.357565 6.381383 6.493152 5.784867 7.485164 9.075078 0.000000 10.309246 11.175246 10.488167 10.787584 8.769526 2.378072 9.104114 8.681586 6.888301 6.258860 4.601370 4.163530 6.348190 10.785725 10.666854 11.619754 11.444368 12.306705 12.229589 9.913626 8.255793 5.804152 5.503767 3.635788 1.514853 10.439328 0.000000 4.712443 5.848647 3.881929 4.979845 3.469656 5.930763 6.202197 4.025785 4.949879 2.773807 4.986710 3.677675 1.458434 5.741832 5.591405 7.062213 6.849760 8.081965 7.990148 4.437674 5.043972 4.107814 2.469272 4.718966 6.274908 4.499786 7.787463 0.000000 2.809923 2.415861 4.081855 5.635758 5.125857 9.502433 2.986014 3.733675 5.047122 6.281071 7.290054 8.581514 8.044136 2.136737 3.403654 1.081322 3.867947 2.161950 3.399282 4.685612 3.701128 6.172012 7.569788 8.376587 10.749956 6.930830 11.859330 7.410133 0.000000 2.332509 3.409966 2.548187 4.561490 2.559813 5.734028 3.169596 1.030563 2.463134 1.835113 3.814004 4.201559 3.426606 3.378811 3.767315 4.473073 5.079315 5.610896 5.864077 3.375400 2.057849 2.491280 3.013182 4.422755 6.709463 4.976723 8.053066 3.044152 4.667525 0.000000 4.956424 5.989697 5.104234 2.590384 3.667221 9.522453 5.886078 5.538049 6.553755 6.721513 7.875395 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5.978820 8.177254 7.903978 6.538161 6.310864 2.890743 2.784034 4.505765 3.553478 8.625819 8.705232 8.454779 1.771728 1.779733 0.000000 4.719769 5.174189 5.686303 7.008507 4.956964 4.526337 2.419549 3.230294 1.011366 3.217832 2.391307 4.553473 5.480877 5.020600 5.550584 5.387656 6.366749 6.203900 6.655858 5.688373 2.028689 2.027529 4.281787 3.721294 5.933160 7.592457 6.790411 5.913113 5.359875 3.462145 7.017098 6.748004 7.481625 6.266939 6.257481 6.279203 7.521344 8.645968 7.303778 6.741890 7.825375 6.733475 5.783891 6.995542 5.637862 0.000000 C15H18N6O6S 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 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3436,-.5921,1.4902;2.9315,-1.6655,2.2712;2.273,.7682,2.0153;2.726,2.8526,-.983;.9587,1.5337,-.5289;-5.238,-.8315,-.9122;1.1075,-2.9757,.0677;.7352,-.9717,1.1385;-.9795,-2.0842,-.0084;-1.708,.0038,.7473;-3.1353,-1.4598,-.4694;-3.9391,.6712,.239;-2.5034,2.065,1.3847;3.1825,-.5636,-.1135;3.0931,.5336,-.9835;4.0006,-1.6493,-.4071;3.8744,.5285,-2.1415;4.7471,-1.6507,-1.5832;4.6897,-.5595,-2.4445;2.1334,1.6655,-.7806;.3664,-2.0703,.3861;-1.9774,-1.1335,.102;-2.7197,.8864,.7767;-4.0732,-.5099,-.3546;-6.3257,.1214,-.846;1.8749,4.0081,-.8383;-7.507,-.5143,-1.5496;-1.2351,2.4303,2.0053;4.0436,-2.4779,.2863;.0725,-.1826,1.1509;3.8279,1.3806,-2.8076;5.3761,-2.5014,-1.8163;5.2785,-.5508,-3.3543;-6.5421,.3415,.2024;-6.0129,1.0516,-1.327;-3.288,2.6958,1.4128;1.4916,4.062,.1817;2.51,4.8638,-1.0549;1.0393,3.956,-1.5381;-7.7954,-1.4458,-1.058;-8.3603,.1688,-1.5274;-7.2653,-.7338,-2.5917;-1.004,1.7759,2.8497;-1.3151,3.4551,2.3674;-.4193,2.3637,1.284;-1.2358,-2.911,-.5315; 0.2848494 0.0959319 0.0879474 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= 1262 RedAO= T EigKep= 1.10D-06 NBF= 1262 NBsUse= 1259 1.00D-06 EigRej= 8.73D-07 NBFU= 1259 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= 1361 1361 1361 1361 1361 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.95512301438 -1761.09727293703 -0.142149922647 -1761.09238379655 0.004889140482 -1761.10022969920 -0.007845902650 -1761.10042708403 -0.000197384832 -1761.10045243871 -0.000025354678 -1761.10045740150 -0.000004962788 -1761.10045787678 -0.000000475280 -1761.10045793414 -0.000000057367 -1761.10045794103 -0.000000006881 -1761.10045794152 -0.000000000495 -1761.10045794138 0.000000000144 -1761.10045794159 -0.000000000217 -1761.10045794 13 1.754633444419e+03 -1.008150837483e+04 3.591072801495e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320506719 LenY= 11318460389 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.71938 0.72416 0.72628 0.73060 0.73250 0.73677 0.74303 0.74631 0.75506 0.75775 0.75964 0.76203 0.76677 0.77042 0.77233 0.77825 0.78537 0.78564 0.78937 0.79145 0.79436 0.79722 0.80161 0.80733 0.81208 0.82129 0.82251 0.83026 0.83087 0.83922 0.84453 0.84713 0.85159 0.85474 0.85657 0.85840 0.86288 0.86865 0.87300 0.87486 0.88028 0.88516 0.89328 0.89693 0.90019 0.90237 0.90469 0.91127 0.91831 0.91980 0.92490 0.92647 0.93601 0.94433 0.94596 0.95051 0.95356 0.96511 0.96716 0.97245 0.97817 0.98371 0.98733 0.99215 0.99523 1.00256 1.00573 1.00741 1.01012 1.01194 1.02079 1.02580 1.03199 1.03624 1.03824 1.04060 1.04244 1.04764 1.05040 1.05607 1.05905 1.06273 1.06921 1.07053 1.07572 1.08396 1.08876 1.09067 1.09459 1.09868 1.10214 1.10353 1.10885 1.10935 1.11237 1.11883 1.12189 1.12786 1.13215 1.13379 1.13613 1.13916 1.14045 1.14465 1.15163 1.15242 1.15635 1.16117 1.16307 1.16637 1.17141 1.17864 1.18317 1.18830 1.19026 1.19469 1.19688 1.19909 1.20558 1.20732 1.21130 1.21773 1.22284 1.22390 1.23159 1.23233 1.23580 1.23798 1.24132 1.24284 1.25038 1.25309 1.25499 1.25660 1.26016 1.26472 1.26739 1.27258 1.27799 1.28100 1.28776 1.28905 1.28946 1.29944 1.30175 1.30410 1.30650 1.31373 1.31615 1.31901 1.32203 1.32621 1.32881 1.33256 1.33647 1.33674 1.33866 1.34407 1.35030 1.35656 1.35856 1.36426 1.37032 1.37401 1.37501 1.37816 1.38822 1.39262 1.39451 1.40289 1.40774 1.40865 1.41909 1.42077 1.42285 1.42782 1.43489 1.43695 1.44220 1.45123 1.45611 1.46843 1.46939 1.47292 1.48086 1.48241 1.48679 1.48968 1.49285 1.49623 1.50070 1.50740 1.51596 1.52117 1.52265 1.53068 1.53360 1.53642 1.54785 1.55297 1.55879 1.56381 1.57055 1.57506 1.57836 1.60109 1.60943 1.61803 1.62344 1.62975 1.63893 1.64241 1.64802 1.65556 1.66487 1.66863 1.67171 1.67791 1.68197 1.68558 1.69357 1.70711 1.70942 1.71503 1.71872 1.72598 1.72978 1.73479 1.74173 1.74547 1.75432 1.76520 1.76795 1.78320 1.79008 1.79708 1.80394 1.81348 1.81684 1.82779 1.83404 1.84771 1.84901 1.85245 1.86428 1.87075 1.88406 1.89221 1.89558 1.91040 1.91390 1.92506 1.92781 1.93215 1.93648 1.93942 1.94762 1.95231 1.95559 1.95855 1.96652 1.97680 1.98088 1.98401 1.98854 1.99540 2.00122 2.01685 2.01905 2.02561 2.03086 2.03362 2.03844 2.04828 2.05317 2.06283 2.07258 2.07748 2.09493 2.09987 2.10655 2.11920 2.12128 2.12602 2.13386 2.14000 2.14418 2.14853 2.15327 2.16391 2.17486 2.18277 2.18582 2.18975 2.19531 2.20548 2.20903 2.21200 2.23230 2.23894 2.25653 2.26519 2.26793 2.27157 2.28230 2.29850 2.31206 2.32958 2.33500 2.34734 2.35854 2.36187 2.37179 2.37909 2.38748 2.38994 2.39583 2.40681 2.41619 2.41972 2.42976 2.44390 2.45251 2.45893 2.46471 2.47284 2.48479 2.49232 2.49938 2.51564 2.52405 2.52965 2.54315 2.56431 2.57046 2.58237 2.59172 2.60256 2.61339 2.62124 2.62922 2.64964 2.65630 2.66068 2.66682 2.68120 2.69068 2.69495 2.71231 2.72122 2.74253 2.74941 2.75908 2.76608 2.77473 2.78008 2.78821 2.80248 2.80710 2.81531 2.82306 2.83044 2.83083 2.83198 2.84355 2.85111 2.85545 2.85993 2.86880 2.87112 2.88632 2.89028 2.89570 2.89905 2.90151 2.91031 2.91623 2.91873 2.92344 2.93086 2.94167 2.94560 2.95448 2.96130 2.96703 2.96951 2.97493 2.97947 2.98272 2.99214 2.99587 3.00192 3.00748 3.01683 3.02309 3.02776 3.03511 3.03828 3.05581 3.06292 3.07644 3.08161 3.08763 3.10229 3.10593 3.11020 3.12611 3.13463 3.14383 3.15058 3.15465 3.16917 3.17870 3.18774 3.19743 3.20071 3.20587 3.21621 3.22613 3.23330 3.23984 3.24704 3.24879 3.25753 3.26394 3.27171 3.27550 3.28359 3.29086 3.29310 3.30332 3.30771 3.31006 3.31563 3.31717 3.32595 3.33033 3.33812 3.34286 3.35150 3.35957 3.36494 3.36750 3.37305 3.38356 3.40728 3.42018 3.42318 3.43608 3.44125 3.45054 3.45767 3.46157 3.47241 3.47564 3.48575 3.49853 3.50779 3.52103 3.52328 3.53235 3.53476 3.54077 3.54507 3.54943 3.55460 3.55707 3.56425 3.57202 3.57311 3.58610 3.59109 3.59247 3.59837 3.60682 3.61168 3.62015 3.62951 3.64015 3.64230 3.64477 3.65677 3.65875 3.66740 3.66815 3.67396 3.67912 3.69471 3.70546 3.70880 3.71276 3.72553 3.73075 3.73481 3.73707 3.74335 3.74953 3.75606 3.77314 3.77369 3.78458 3.78886 3.80002 3.80512 3.80975 3.81326 3.82667 3.83474 3.84133 3.84904 3.85870 3.87530 3.88072 3.89526 3.90454 3.91138 3.91715 3.92499 3.93467 3.94204 3.94752 3.96469 3.98168 3.99132 4.00036 4.00685 4.02243 4.03813 4.04278 4.05401 4.06327 4.07211 4.08056 4.09415 4.10625 4.13051 4.13665 4.14168 4.15294 4.16573 4.17755 4.18629 4.19077 4.19993 4.20231 4.20622 4.21242 4.21454 4.22264 4.23066 4.24102 4.24734 4.25630 4.25671 4.26240 4.27102 4.27378 4.27892 4.28114 4.29890 4.29975 4.30996 4.31293 4.32176 4.32521 4.33246 4.33557 4.34310 4.34934 4.35384 4.35710 4.35914 4.36304 4.36681 4.38551 4.38689 4.39702 4.40496 4.42120 4.42157 4.42832 4.44288 4.45199 4.46106 4.47188 4.48547 4.48964 4.49519 4.49704 4.50290 4.51198 4.51493 4.53295 4.54283 4.55683 4.56679 4.57860 4.58127 4.58560 4.59428 4.59754 4.60600 4.61109 4.61322 4.62083 4.63238 4.65100 4.65344 4.66281 4.66492 4.68627 4.69657 4.71551 4.71903 4.72588 4.74565 4.75169 4.76715 4.77956 4.79433 4.80215 4.81834 4.85686 4.86258 4.88348 4.91921 4.92804 4.93725 4.94258 4.95094 4.96716 4.99074 4.99949 5.01895 5.03574 5.05076 5.05800 5.06329 5.07292 5.07732 5.09324 5.10682 5.11285 5.11584 5.13216 5.15578 5.16872 5.17232 5.18918 5.19481 5.20287 5.20596 5.21388 5.23397 5.24458 5.25511 5.25723 5.27090 5.28058 5.29045 5.29587 5.29942 5.33316 5.34543 5.36266 5.40085 5.41085 5.41636 5.43694 5.43955 5.45102 5.46982 5.48297 5.49479 5.49691 5.50450 5.53120 5.56173 5.56336 5.58226 5.58827 5.63651 5.64262 5.65088 5.66271 5.67506 5.68036 5.69101 5.69764 5.70627 5.73845 5.74707 5.76200 5.76552 5.76854 5.78132 5.78252 5.80327 5.82704 5.83762 5.85868 5.87548 5.89029 5.89402 5.91797 5.93092 5.94699 5.96684 5.98295 5.99200 6.00656 6.04209 6.06542 6.07739 6.12206 6.13094 6.16345 6.19238 6.21380 6.26978 6.30996 6.33801 6.35470 6.36786 6.39960 6.41124 6.47212 6.53426 6.56988 6.58593 6.60560 6.63131 6.71013 6.85035 6.95132 7.01615 7.02708 7.03398 7.07385 7.11653 7.13953 7.17627 7.18072 7.18405 7.22702 7.23399 7.25186 7.25911 7.26847 7.28147 7.28934 7.30047 7.31283 7.32204 7.33836 7.34984 7.36428 7.37093 7.37853 7.38594 7.39298 7.40277 7.40756 7.42741 7.42855 7.43410 7.44007 7.44236 7.46071 7.49715 7.49927 7.56573 7.58477 7.62925 7.63131 7.64386 7.66573 7.67445 7.70289 7.75885 7.85008 7.85922 7.88472 7.89344 7.89991 7.92908 7.92995 7.93562 7.95026 7.95741 7.96432 7.96618 7.97977 8.00259 8.02628 8.09609 8.10506 8.13589 8.15262 8.18845 8.20977 8.21923 8.24439 8.27675 8.29882 8.31146 8.34604 8.38221 8.40800 8.42854 8.47891 8.52132 8.67479 9.23617 9.36777 10.32092 10.33757 10.35424 10.38028 10.43302 10.45234 10.49643 10.51675 10.56108 10.58884 10.59398 10.65112 10.68387 10.71320 10.72421 10.74691 10.76708 10.81248 10.89126 10.99213 11.04366 11.11339 11.19910 11.21476 11.33575 11.39262 11.43834 11.51362 11.57055 11.79904 14.37341 14.39124 14.40625 14.41624 14.42379 14.42975 14.44060 14.45023 14.46431 14.47237 14.47565 14.48826 14.49991 14.51075 14.52030 14.52935 14.54606 14.55110 14.68525 14.70691 14.71809 14.78234 14.82673 14.89738 14.95550 15.05032 15.08489 15.11473 15.15077 15.23540 17.88424 17.99950 18.33274 23.97457 24.24752 24.28890 24.36672 24.49436 24.92244 24.95374 25.09377 25.12634 25.19009 25.23342 25.27157 25.34974 25.38573 25.77428 35.98205 36.14225 36.16221 36.30463 36.32117 36.46120 50.10485 50.21174 50.22649 50.30021 50.49973 50.51110 190.26066 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 O O O N N N N N N 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 0.890041 -0.512107 -0.521188 -0.556115 -0.621646 -0.548251 -0.733361 -0.639273 -1.008812 -0.994147 -1.032963 -1.039327 -0.888106 0.097596 0.633481 -0.115141 -0.469127 -0.143316 -0.317718 0.546065 1.359569 1.095322 1.541143 1.135726 0.222848 -0.044968 -0.473792 -0.231051 0.170018 0.451523 0.143473 0.142311 0.140659 0.163741 0.162195 0.229634 0.168605 0.148609 0.166870 0.145399 0.147218 0.144694 0.173675 0.139673 0.278535 0.251786 -0.00000 -2.3145 5.9081 -3.6042 7.2974 -146.8076 -160.0091 -169.9176 -6.4807 -21.2033 3.6700 12.1038 -1.0977 -11.0061 -6.4807 -21.2033 3.6700 -97.7729 109.5191 -21.1397 -0.1675 16.9528 -77.4256 -9.4256 24.0803 0.2153 7.2396 -10800.9513 -2737.0823 -1818.5912 -325.1849 -130.9762 71.7840 11.9362 -104.0741 5.0753 -2461.5948 -2232.5532 -784.1841 42.8494 -94.0575 2.4341 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-09T00:00:00.000 0 Single Point CONF466 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1761.1004579 RMSD=2.656e-09 Dipole=-0.5204414,2.2798385,1.6656171 Quadrupole=19.089228,-15.7798393,-3.3093887,2.5339081,-3.9194247,4.4169914 PG=C01 [X(C15H18N6O6S1)] 0 1.5124271484 -2.3510529468 0.3187753635 0 1.8504965202 -3.5764538213 -0.382528887 0 1.0563173195 -2.379591256 1.7052339767 0 2.4541518989 0.7183802657 3.1153643288 0 0.842364059 0.5727248451 1.5500913535 0 -4.2688829701 2.4786613236 -2.2424097008 0 1.2993010042 -1.3590155493 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