Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization rimsulfuron CONF19 gas EM64L-G16RevC.01 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 112 112 734 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C14H17N5O7S2)] C1[X(C14H17N5O7S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 414.3090999999998 0 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1146,.6686,-1.3696;-.9159,-.8007,-1.0565;-4.0031,-.5926,-2.0735;-5.4255,1.1503,-.955;-.9178,-2.2365,-.9232;-1.2181,-.1402,-2.2977;.2135,1.8969,-.5779;3.62,-3.1449,.9802;6.3429,.4868,1.962;-1.338,-.3113,1.4514;.6078,-.3449,-.5631;2.2121,1.165,.1731;2.8979,-1.021,.5653;4.2749,.8289,1.0639;-3.1522,.5186,.1507;-3.3255,2.0098,-2.2745;-1.9212,-.114,.2904;-3.762,.9799,1.3098;-3.7236,1.9422,-3.7388;-3.1401,.7913,2.5306;-1.9272,.1251,2.5515;.9432,.964,-.3477;3.1632,.2738,.6147;3.8418,-1.8453,1.0077;5.2075,-.005,1.5005;5.0528,-1.3869,1.5002;2.3797,-3.6199,.472;6.5187,1.8947,1.9698;-2.248,1.9364,-2.1495;-3.676,2.9231,-1.7931;-4.7237,1.4704,1.2477;-3.3508,1.0316,-4.2015;-3.2874,2.7915,-4.2626;-4.8037,1.9872,-3.8701;-3.5937,1.1428,3.4463;1.2244,-1.0639,-.1724;-1.4082,-.0664,3.4828;2.4607,2.1366,.283;5.8213,-2.0547,1.8577;2.2358,-3.3454,-.5738;1.5323,-3.2548,1.054;2.4261,-4.7022,.551;5.7783,2.3913,2.5976;6.462,2.3157,.9658;7.5115,2.0633,2.3781; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479652/Gau-189438.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479652/" 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 rimsulfuron CONF19 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 32 32 16 16 16 16 16 16 16 14 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 2 2 2 2 2 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 -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 1 1 1 1 2 2 2 2 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 19 20 20 21 24 25 26 27 27 27 28 28 28 3 4 15 16 5 6 11 17 22 24 27 25 28 17 21 22 36 22 23 38 23 24 23 25 17 18 19 29 30 20 31 32 33 34 21 35 37 26 26 39 40 41 42 43 44 45 1.4487 1.4568 1.8055 1.8001 1.4419 1.4381 1.6653 1.8156 1.2066 1.3187 1.4221 1.3206 1.4189 1.3141 1.3221 1.3683 1.0246 1.3863 1.3762 1.0089 1.3226 1.329 1.3213 1.325 1.391 1.3887 1.519 1.0872 1.0903 1.383 1.0813 1.0874 1.089 1.089 1.384 1.0807 1.0832 1.3854 1.3906 1.079 1.0908 1.0909 1.0862 1.0904 1.0903 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 15 5 5 5 6 6 11 24 25 17 2 2 22 22 22 23 23 23 1 1 17 1 1 1 19 19 29 2 2 10 15 15 20 16 16 16 32 32 33 18 18 21 10 10 20 7 7 11 12 12 13 8 8 13 9 9 14 24 24 25 8 8 8 40 40 41 9 9 9 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 4 15 16 15 16 16 6 11 17 11 17 17 27 28 21 22 36 36 23 38 38 24 25 17 18 18 19 29 30 29 30 30 10 15 15 20 31 31 32 33 34 33 34 34 21 35 35 20 37 37 11 12 12 13 14 14 13 26 26 14 26 26 25 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.6965 107.205 111.7558 105.5139 106.9272 104.5681 122.4671 104.2628 107.899 108.7963 110.5026 100.5641 118.901 118.5507 119.1968 122.1952 118.1336 117.6292 131.2412 113.9564 114.7397 116.8875 116.0915 126.4487 116.1797 117.1147 109.6701 109.0466 105.146 111.5684 112.2508 108.9238 110.6637 125.9747 123.3533 119.609 119.5551 120.8308 110.9514 108.9083 111.9858 108.1219 108.8645 107.887 118.2351 120.9896 120.7707 122.4709 116.3316 121.1975 124.1489 120.8747 114.976 118.9037 114.7407 126.3542 119.0037 118.7203 122.2759 119.0747 117.757 123.1683 115.2222 122.3818 122.396 111.9412 112.031 105.6381 108.955 109.0316 109.1371 111.781 111.819 105.6208 108.6012 109.4714 109.4894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3 3 4 4 16 16 3 3 3 4 4 4 15 15 15 5 5 6 6 17 17 5 5 6 6 11 11 27 27 24 24 24 28 28 25 25 25 21 21 17 17 2 2 36 36 23 23 38 38 22 22 38 38 24 24 23 23 25 25 23 23 1 1 18 18 1 1 17 17 1 1 1 29 29 29 30 30 30 15 15 31 31 18 18 35 35 8 8 13 13 9 9 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 24 24 24 24 25 25 25 25 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 17 17 17 17 17 17 24 24 27 27 27 25 25 28 28 28 17 17 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 23 23 25 25 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 17 18 17 18 17 18 19 29 30 19 29 30 19 29 30 22 36 22 36 22 36 10 15 10 15 10 15 13 26 40 41 42 14 26 43 44 45 2 15 20 37 7 12 7 12 7 11 7 11 13 14 13 14 12 14 8 26 12 13 9 26 2 10 2 10 20 31 20 31 32 33 34 32 33 34 32 33 34 21 35 21 35 10 37 10 37 25 39 25 39 24 39 24 39 39.7311 -134.2454 168.3528 -5.6237 -79.0442 106.9793 45.6154 -76.8244 166.5031 -87.1509 150.4093 33.7368 161.2588 38.819 -77.8535 -169.7361 -6.3823 58.0722 -138.5739 -58.0211 105.3327 67.6224 -111.3557 -156.0715 24.9503 -41.2582 139.7636 0.2796 -179.8254 61.5872 -61.1498 -179.8692 -0.0633 179.9873 61.4067 -60.5978 -179.6167 179.9234 -1.0666 -0.268 179.722 -5.2542 174.516 -168.6876 11.0826 173.8249 -5.9535 -3.0931 177.1284 0.101 -179.491 176.9999 -2.5921 -179.6889 -0.149 179.8563 -0.0348 179.7666 0.2101 179.9621 -0.0914 6.2743 -172.5811 -179.7989 1.3457 174.2455 -4.9379 -0.3129 -179.4962 -64.3881 176.7165 57.4798 56.5395 -62.3559 178.4074 179.1218 60.2264 -59.0103 -0.8877 179.8888 178.285 -0.9384 1.2319 -178.7576 -179.5429 0.4677 -179.76 0.2518 0.1313 -179.8568 179.8816 -0.1303 -0.0655 179.9226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 762 A 734 A 1172 762 3233.0185117434 45 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= 734 RedAO= T EigKep= 1.03D-06 NBF= 734 NBsUse= 733 1.00D-06 EigRej= 6.83D-07 NBFU= 733 Berny optimization. local minimum Step number 18 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00298 0.00510 0.00625 0.00782 0.01283 0.01410 0.01442 0.01611 0.01812 0.01954 0.02051 0.02128 0.02247 0.02272 0.02290 0.02317 0.02362 0.02419 0.02440 0.02475 0.02487 0.02575 0.02616 0.02714 0.02738 0.02754 0.03310 0.04067 0.04829 0.05593 0.05765 0.05907 0.06943 0.07934 0.08161 0.09072 0.10145 0.10216 0.10767 0.10775 0.11162 0.11817 0.12323 0.12943 0.14450 0.14689 0.15067 0.15909 0.15947 0.15993 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16014 0.16035 0.16050 0.16092 0.17974 0.19360 0.21808 0.21998 0.22321 0.22964 0.23332 0.23446 0.23585 0.23861 0.24939 0.24980 0.24993 0.25000 0.25033 0.25090 0.25160 0.25271 0.25773 0.26235 0.27432 0.29410 0.30582 0.32587 0.34644 0.34721 0.34748 0.34765 0.34781 0.34926 0.34938 0.35153 0.35218 0.35249 0.35554 0.35621 0.35860 0.35925 0.36128 0.38702 0.41386 0.42183 0.42494 0.42784 0.44233 0.45264 0.46113 0.46201 0.46849 0.47544 0.48279 0.49354 0.50577 0.56093 0.58361 0.59591 0.60168 0.61128 0.61629 0.62080 0.64015 0.67436 0.86818 0.88364 0.94802 0.99084 1.00818 1.02538 -7.09554539e-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 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 D94 2.76344 2.78203 3.48362 3.46380 2.74874 2.73718 3.20199 3.49366 2.29887 2.51956 2.72957 2.52672 2.71933 2.49938 2.52069 2.61063 1.94535 2.63854 2.62964 1.91022 2.51797 2.53162 2.51742 2.52691 2.64188 2.63631 2.87900 2.05726 2.06137 2.62604 2.04724 2.05833 2.06506 2.06312 2.62873 2.04637 2.05032 2.62774 2.63684 2.03867 2.06222 2.06202 2.05465 2.06243 2.06229 2.05585 2.08575 1.87264 1.95087 1.82876 1.87534 1.83032 2.12870 1.81108 1.89770 1.90003 1.93022 1.75609 2.06614 2.06554 2.07337 2.12412 2.01372 2.01239 2.28635 1.98132 2.00640 2.03608 2.01625 2.22535 2.01521 2.04103 1.92476 1.87119 1.80425 1.95779 1.97627 1.92075 1.91659 2.20633 2.16013 2.08856 2.07093 2.12365 1.92414 1.89379 1.95128 1.89894 1.90362 1.89111 2.06680 2.11083 2.10556 2.13644 2.02833 2.11841 2.17316 2.10647 2.00354 2.06728 2.00434 2.21148 2.07672 2.07305 2.13341 2.08021 2.04942 2.15355 2.01547 2.13475 2.13297 1.93385 1.93912 1.83035 1.91241 1.92167 1.92529 1.93324 1.93315 1.83089 1.90778 1.92893 1.92910 0.84484 -2.23371 3.07881 0.00025 -1.23196 1.97267 0.54152 -1.59459 2.65931 -1.77907 2.36800 0.33871 2.56491 0.42880 -1.60049 -2.85878 -0.27388 1.13317 -2.56512 -0.89570 1.68920 1.05141 -2.10701 -2.85056 0.27421 -0.84429 2.28048 -0.00589 3.13348 1.09244 -1.03785 -3.11780 -0.00816 3.13670 1.06636 -1.05355 -3.13526 3.12776 0.00246 -0.00843 3.13742 -0.29244 2.85635 -2.87773 0.27107 2.91709 -0.23141 -0.06993 3.06476 0.07227 -3.05678 3.05751 -0.07154 -3.11199 0.01540 3.12309 -0.01621 3.12418 -0.00365 3.13739 -0.00767 0.08802 -3.07262 -3.11742 0.00513 3.07863 -0.05379 -0.00688 -3.13929 -1.06289 -3.14084 1.05776 1.02142 -1.05652 -3.14111 -3.07488 1.13036 -0.95423 0.00150 -3.14083 3.13363 -0.00871 0.00647 -3.13961 -3.13439 0.00272 -3.13301 0.00780 0.00628 -3.13609 -3.13870 0.00367 0.00630 -3.13450 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 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0.00004 0.00004 -0.00002 -0.00037 -0.00043 -0.00042 -0.00036 -0.00003 0.00002 0.00003 0.00020 -0.00036 -0.00019 0.00006 -0.00012 0.00004 0.00003 -0.00005 0.00012 -0.00004 -0.00004 0.00013 -0.00007 0.00024 0.00004 -0.00001 -0.00000 -0.00010 -0.00010 0.00016 0.00017 0.00014 0.00003 0.00004 0.00002 0.00014 0.00015 0.00012 0.00009 0.00008 0.00008 0.00008 -0.00000 -0.00011 0.00000 -0.00010 0.00004 0.00000 0.00004 0.00001 -0.00004 -0.00000 -0.00004 -0.00001 -0.00003 -0.00002 -0.00008 -0.00009 -0.00001 -0.00002 0.00001 0.00013 0.00004 -0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00007 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00002 -0.00008 0.00004 0.00002 0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00005 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00019 0.00011 -0.00011 -0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00006 -0.00001 0.00007 -0.00000 0.00005 0.00001 -0.00005 -0.00006 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00006 -0.00002 0.00006 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00006 -0.00014 0.00010 -0.00009 0.00014 -0.00005 0.00049 0.00045 0.00050 0.00051 0.00046 0.00051 0.00045 0.00040 0.00045 -0.00015 0.00050 -0.00016 0.00049 -0.00020 0.00045 -0.00001 0.00005 -0.00000 0.00006 -0.00001 0.00005 -0.00013 -0.00013 -0.00002 -0.00003 -0.00002 -0.00007 -0.00005 0.00002 0.00003 0.00003 0.00012 0.00006 -0.00001 0.00001 0.00052 0.00048 -0.00015 -0.00020 -0.00067 -0.00063 0.00028 0.00032 0.00079 0.00077 -0.00017 -0.00019 -0.00005 -0.00002 -0.00003 -0.00004 0.00008 0.00005 -0.00002 -0.00003 -0.00031 -0.00024 -0.00011 -0.00004 0.00014 0.00011 -0.00003 -0.00006 -0.00010 -0.00017 -0.00010 -0.00006 -0.00012 -0.00005 -0.00018 -0.00024 -0.00017 0.00008 0.00001 0.00011 0.00004 -0.00006 -0.00007 0.00001 -0.00001 0.00005 0.00001 0.00005 0.00002 -0.00003 0.00001 -0.00001 0.00002 2.76340 2.78202 3.48354 3.46371 2.74873 2.73715 3.20200 3.49379 2.29891 2.51955 2.72960 2.52672 2.71936 2.49936 2.52072 2.61055 1.94534 2.63856 2.62965 1.91022 2.51799 2.53164 2.51743 2.52691 2.64190 2.63630 2.87900 2.05728 2.06139 2.62605 2.04724 2.05832 2.06507 2.06313 2.62873 2.04637 2.05032 2.62775 2.63685 2.03867 2.06222 2.06202 2.05465 2.06243 2.06229 2.05585 2.08578 1.87263 1.95079 1.82879 1.87535 1.83034 2.12870 1.81110 1.89766 1.90001 1.93027 1.75608 2.06614 2.06555 2.07336 2.12414 2.01392 2.01251 2.28624 1.98131 2.00640 2.03607 2.01625 2.22530 2.01527 2.04102 1.92483 1.87119 1.80430 1.95780 1.97622 1.92069 1.91658 2.20633 2.16015 2.08856 2.07092 2.12367 1.92418 1.89373 1.95126 1.89900 1.90361 1.89109 2.06680 2.11082 2.10556 2.13644 2.02832 2.11841 2.17317 2.10648 2.00351 2.06726 2.00435 2.21149 2.07672 2.07305 2.13341 2.08022 2.04942 2.15355 2.01548 2.13474 2.13297 1.93382 1.93910 1.83034 1.91245 1.92169 1.92529 1.93323 1.93314 1.83088 1.90780 1.92894 1.92911 0.84490 -2.23385 3.07891 0.00016 -1.23182 1.97262 0.54202 -1.59414 2.65981 -1.77857 2.36846 0.33922 2.56536 0.42920 -1.60004 -2.85893 -0.27339 1.13301 -2.56463 -0.89590 1.68965 1.05140 -2.10696 -2.85056 0.27426 -0.84430 2.28052 -0.00602 3.13335 1.09241 -1.03788 -3.11782 -0.00822 3.13665 1.06639 -1.05352 -3.13523 3.12788 0.00252 -0.00844 3.13743 -0.29192 2.85683 -2.87788 0.27087 2.91641 -0.23204 -0.06965 3.06508 0.07306 -3.05601 3.05735 -0.07173 -3.11204 0.01538 3.12305 -0.01624 3.12426 -0.00360 3.13737 -0.00771 0.08771 -3.07286 -3.11753 0.00509 3.07877 -0.05367 -0.00691 -3.13935 -1.06300 -3.14101 1.05766 1.02137 -1.05665 -3.14116 -3.07506 1.13012 -0.95440 0.00158 -3.14083 3.13373 -0.00867 0.00641 -3.13968 -3.13438 0.00272 -3.13297 0.00781 0.00634 -3.13608 -3.13873 0.00368 0.00629 -3.13449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001475 0.000339 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.449814e-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 1 1 1 1 2 2 2 2 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 19 20 20 21 24 25 26 27 27 27 28 28 28 3 4 15 16 5 6 11 17 22 24 27 25 28 17 21 22 36 22 23 38 23 24 23 25 17 18 19 29 30 20 31 32 33 34 21 35 37 26 26 39 40 41 42 43 44 45 1.4623 1.4722 1.8435 1.833 1.4546 1.4485 1.6944 1.8488 1.2165 1.3333 1.4444 1.3371 1.439 1.3226 1.3339 1.3815 1.0294 1.3963 1.3915 1.0108 1.3325 1.3397 1.3322 1.3372 1.398 1.3951 1.5235 1.0887 1.0908 1.3896 1.0834 1.0892 1.0928 1.0918 1.3911 1.0829 1.085 1.3905 1.3954 1.0788 1.0913 1.0912 1.0873 1.0914 1.0913 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 15 5 5 5 6 6 11 24 25 17 2 2 22 22 22 23 23 23 1 1 17 1 1 1 19 19 29 2 2 10 15 15 20 16 16 16 32 32 33 18 18 21 10 10 20 7 7 11 12 12 13 8 8 13 9 9 14 24 24 25 8 8 8 40 40 41 9 9 9 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 4 15 16 15 16 16 6 11 17 11 17 17 27 28 21 22 36 36 23 38 38 24 25 17 18 18 19 29 30 29 30 30 10 15 15 20 31 31 32 33 34 33 34 34 21 35 35 20 37 37 11 12 12 13 14 14 13 26 26 14 26 26 25 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.5049 107.2946 111.7764 104.7799 107.4488 104.8697 121.9653 103.7672 108.7302 108.8638 110.5936 100.6168 118.3814 118.3469 118.7954 121.7034 115.3778 115.3017 130.9983 113.5211 114.958 116.6588 115.5226 127.5033 115.4629 116.9423 110.2807 107.2113 103.3761 112.1732 113.2318 110.0509 109.8127 126.4135 123.7664 119.6657 118.6557 121.6764 110.2454 108.5059 111.7998 108.8012 109.0691 108.3528 118.4188 120.9416 120.6395 122.4089 116.2147 121.376 124.5127 120.6917 114.7943 118.4467 114.8404 126.7084 118.9872 118.7773 122.2354 119.1872 117.423 123.3896 115.4778 122.3121 122.2101 110.8014 111.1036 104.8716 109.5732 110.1037 110.3108 110.7667 110.7615 104.9023 109.308 110.5196 110.5294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3 3 4 4 16 16 3 3 3 4 4 4 15 15 15 5 5 6 6 17 17 5 5 6 6 11 11 27 27 24 24 24 28 28 25 25 25 21 21 17 17 2 2 36 36 23 23 38 38 22 22 38 38 24 24 23 23 25 25 23 23 1 1 18 18 1 1 17 17 1 1 1 29 29 29 30 30 30 15 15 31 31 18 18 35 35 8 8 13 13 9 9 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 24 24 24 24 25 25 25 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 17 17 17 17 17 17 24 24 27 27 27 25 25 28 28 28 17 17 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 23 23 25 25 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 17 18 17 18 17 18 19 29 30 19 29 30 19 29 30 22 36 22 36 22 36 10 15 10 15 10 15 13 26 40 41 42 14 26 43 44 45 2 15 20 37 7 12 7 12 7 11 7 11 13 14 13 14 12 14 8 26 12 13 9 26 2 10 2 10 20 31 20 31 32 33 34 32 33 34 32 33 34 21 35 21 35 10 37 10 37 25 39 25 39 24 39 24 48.4059 -127.9824 176.4028 0.0145 -70.586 113.0257 31.0271 -91.363 152.3674 -101.9334 135.6766 19.4069 146.9583 24.5682 -91.7014 -163.796 -15.6922 64.9256 -146.9706 -51.32 96.7837 60.2415 -120.7226 -163.325 15.7109 -48.3743 130.6616 -0.3374 179.5354 62.5919 -59.4642 -178.637 -0.4673 179.7198 61.0979 -60.3638 -179.6374 179.2077 0.141 -0.4832 179.7612 -16.7558 163.6571 -164.882 15.5309 167.1368 -13.2589 -4.0065 175.5978 4.1407 -175.1407 175.1826 -4.0988 -178.304 0.8825 178.9397 -0.9285 179.0024 -0.2094 179.7593 -0.4396 5.043 -176.0481 -178.615 0.2939 176.3924 -3.0817 -0.394 -179.868 -60.8992 -179.9568 60.605 58.5232 -60.5344 -179.9726 -176.1776 64.7648 -54.6734 0.0859 -179.9565 179.5436 -0.4988 0.3705 -179.8863 -179.5873 0.156 -179.5084 0.4467 0.3601 -179.6849 -179.8345 0.2104 0.3612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0563688518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.3090999999998 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3.908397 9.735300 10.684366 5.309464 5.408978 6.173502 7.816385 8.410820 3.310346 1.090831 4.213405 3.913192 2.195914 5.112210 5.677723 4.983847 7.463206 9.131061 9.635509 10.031849 9.088497 10.605283 1.785886 0.000000 2.800463 5.036433 3.916493 2.299104 5.867013 5.262374 5.136241 9.209531 10.621444 3.852157 5.908206 6.764426 7.750016 8.602706 2.137618 3.962233 3.364372 1.083351 5.296485 2.164686 3.386735 5.757463 7.667343 8.820362 9.571702 9.733291 8.540958 10.768026 4.200977 3.783711 0.000000 2.953211 3.958538 2.694032 4.033162 4.917234 2.584236 4.639287 9.222686 11.122253 5.872649 5.012980 6.588449 7.655957 8.841994 4.259193 2.157759 4.581687 5.486486 1.089221 6.646413 6.766471 5.245279 7.677707 8.902220 9.923299 10.022565 8.298639 11.314424 2.515318 3.086330 5.683718 0.000000 3.724499 5.015408 4.063122 4.461006 6.218987 3.698759 4.572143 10.033398 11.205325 6.637810 5.652729 6.661427 8.184761 8.918352 4.970278 2.138245 5.421781 6.003174 1.092783 7.165048 7.400932 5.453432 7.916908 9.496495 10.121703 10.456080 9.305232 11.172073 2.503277 2.546734 6.068596 1.774204 0.000000 2.974613 5.330382 3.133463 3.396488 6.364559 4.106730 5.537960 10.705078 12.311425 6.736117 6.388626 7.711120 9.026330 10.005673 4.669887 2.179075 5.436759 5.591163 1.091756 6.909866 7.365111 6.388681 8.913529 10.311431 11.164373 11.376375 9.818134 12.371906 3.092327 2.534397 5.446363 1.776332 1.771274 0.000000 4.903529 5.631331 5.810798 4.777058 6.194335 6.407280 5.605546 8.254644 9.412728 3.361381 6.047350 6.452710 7.055675 7.739039 3.396643 5.911550 3.798963 2.156672 7.352221 1.082894 2.154792 5.860725 7.003712 7.871309 8.486970 8.599276 7.836687 9.637773 5.749413 5.819195 2.515341 7.602223 8.031424 7.713138 0.000000 5.731696 2.329370 5.787852 7.021907 2.547580 3.414950 3.158469 3.398255 5.777854 3.065921 1.029436 2.448102 1.817924 3.798273 4.601915 5.660564 3.270783 5.509685 6.386100 5.378105 4.263556 2.045446 2.473405 2.980547 4.450446 4.194280 2.897335 6.462716 4.715120 6.396187 6.531243 5.946398 6.664057 7.364431 6.332648 0.000000 5.665837 4.656875 6.250294 6.156570 4.909476 5.852490 4.948022 5.851075 7.351856 2.057928 4.634627 4.965111 4.925483 5.844113 3.826273 6.463154 3.248240 3.386208 7.807607 2.164226 1.084983 4.668701 5.099749 5.539338 6.365278 6.273205 5.569704 7.836689 5.927915 6.696970 4.308858 7.787923 8.405926 8.435882 2.507852 4.552808 0.000000 6.700557 4.699436 7.407911 7.659194 5.664240 5.167783 2.424512 5.493335 4.599631 4.607086 3.226386 1.010844 3.219995 2.396806 5.631965 5.941642 4.829885 6.144948 6.895063 5.956329 5.201480 2.024319 2.035995 4.307065 3.727870 4.574750 5.791713 4.468119 4.887425 6.186532 6.957041 6.947786 6.767139 7.911326 6.651305 3.447851 5.392554 0.000000 10.636098 7.416415 10.815857 11.753226 7.200040 8.529813 7.304332 2.621686 2.600677 6.964308 6.028516 5.149097 3.372502 3.382577 9.168270 10.542908 7.860230 9.592346 11.380700 8.833639 7.499809 6.172445 3.758140 2.168227 2.171550 1.078820 4.060970 4.035976 9.522209 11.081924 10.643489 11.012825 11.498379 12.395737 9.382204 5.128396 6.984766 5.632540 0.000000 7.693359 4.106434 7.357588 9.035822 3.328377 5.142533 5.680684 2.096863 6.200445 4.923771 3.444113 4.607437 2.683644 4.963236 6.646270 7.841694 5.273041 7.548128 8.321469 7.293343 6.041456 4.549893 3.947865 2.719351 4.954423 4.027035 1.091282 7.285384 6.992322 8.701724 8.593868 7.643374 8.647039 9.247252 8.191324 2.555416 6.082101 5.595332 4.536899 0.000000 7.165815 3.894470 6.970056 8.354875 3.101371 5.239091 5.508649 2.100482 6.178257 3.753591 3.434426 4.542953 2.649834 4.922370 5.817969 7.615573 4.446945 6.469227 8.361173 5.983939 4.663393 4.445190 3.901768 2.702796 4.927980 4.013221 1.091176 7.257434 6.822040 8.374916 7.540156 7.803560 8.829187 9.219770 6.781560 2.527956 4.543604 5.505746 4.534656 1.783090 0.000000 8.689042 5.305697 8.300035 9.930719 4.266899 6.507245 7.064629 2.018583 6.694848 5.512769 4.867777 5.912555 3.729389 5.894704 7.475829 9.125122 6.118355 8.182277 9.700570 7.713903 6.402185 5.942316 5.058228 3.240614 5.572898 4.362670 1.087272 7.952325 8.341650 9.958558 9.239610 9.019147 10.141230 10.556650 8.485367 3.925538 6.214169 6.875576 4.529017 1.785698 1.787863 0.000000 10.478572 8.272623 11.211860 11.288690 8.834187 9.056039 6.452412 6.194445 2.091789 7.433648 6.701110 4.522005 4.939143 2.664925 9.087464 9.925796 8.193201 9.216729 10.972306 8.510124 7.595140 5.876008 3.929544 4.946660 2.705748 4.014309 7.272779 1.091391 8.907249 10.049482 10.044236 11.025705 10.834996 11.966556 8.841159 6.369094 7.187768 4.095396 4.514691 7.491342 7.243946 8.148223 0.000000 10.807378 8.342823 11.424159 11.761463 8.895025 8.964683 6.543315 6.188301 2.091669 8.056462 6.668267 4.524463 4.925741 2.661341 9.601502 10.053593 8.635055 9.966117 10.897417 9.441980 8.479489 5.903751 3.921208 4.937609 2.700668 4.008220 7.267150 1.091319 8.989791 10.272910 10.818717 10.872813 10.638508 11.944182 9.929561 6.348620 8.218889 4.137179 4.511118 7.266754 7.450262 8.149468 1.780378 0.000000 12.062227 9.585523 12.699948 12.950011 10.009993 10.368143 7.945474 6.691492 2.014821 8.936036 7.948398 5.868065 5.880629 3.733717 10.693157 11.469931 9.706701 10.897949 12.418253 10.180527 9.181028 7.262265 5.060415 5.566109 3.240974 4.349489 7.948881 1.087909 10.420760 11.656162 11.761062 12.396997 12.230906 13.446990 10.531432 7.498072 8.723106 5.539771 4.496183 8.158405 8.135798 8.709609 1.790829 1.790875 0.000000 C14H17N5O7S2 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 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3933,-.298,.0762;1.1843,1.1697,-.7323;4.6443,1.0502,-.4314;5.4165,-.9656,.8977;.863,2.5694,-.5014;2.0781,.7529,-1.7932;.4115,-1.7352,-.9534;-3.9794,2.6467,.2061;-6.3224,-1.4007,.1836;.6825,.488,1.7392;-.3276,.4433,-.9728;-1.8192,-1.3473,-.7619;-2.8899,.6834,-.3059;-4.0673,-1.3868,-.3003;2.9053,-.2072,1.1606;3.9265,-1.4545,-1.2671;1.6796,.4013,.8746;3.0584,-.7517,2.4359;4.6034,-1.0504,-2.5708;2.0166,-.6628,3.3513;.8427,-.0281,2.9587;-.4951,-.926,-.8991;-2.9746,-.6389,-.446;-4.0161,1.3253,.0326;-5.1814,-.7221,.0239;-5.2237,.6598,.2122;-2.7183,3.328,.0273;-6.3027,-2.8262,-.0119;2.8408,-1.4363,-1.345;4.2583,-2.4237,-.8924;3.9981,-1.2281,2.688;4.2884,-.05,-2.8647;4.3053,-1.7565,-3.3497;5.6916,-1.0712,-2.486;2.1134,-1.0776,4.3469;-1.1383,1.0025,-.6732;.0001,.0699,3.6352;-1.9268,-2.3522,-.7807;-6.1324,1.1761,.4799;-2.3626,3.2218,-.9989;-1.9641,2.9458,.717;-2.9321,4.372,.2426;-5.6254,-3.3048,.6976;-5.9931,-3.0729,-1.0289;-7.3274,-3.1468,.1634; 0.3234501 0.0827430 0.0803538 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= 735 735 735 735 735 MxSgAt= 45 MxSgA2= 45. 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= 734 RedAO= T EigKep= 1.14D-06 NBF= 734 NBsUse= 733 1.00D-06 EigRej= 6.79D-07 NBFU= 733 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= 735 735 735 735 735 MxSgAt= 45 MxSgA2= 45. 1 -2.57001626e+00 -1.72473196e+00 1.49372537e+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 16 16 8 8 8 8 8 8 8 7 7 7 7 7 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 0.004729678 0.004976488 -0.000052301 -0.001928671 0.002054781 0.001280242 -0.000428870 -0.012999208 -0.008009515 -0.015043534 0.005236430 0.004493168 0.001325561 -0.016213588 -0.000337588 -0.001985756 0.005979781 -0.012425871 -0.009721625 0.013778183 -0.002612782 0.005465332 -0.011410571 0.002928991 0.011941675 -0.003214888 0.005236404 0.009544836 -0.004670114 0.000689415 0.006136151 -0.004750235 -0.002443556 0.000042304 0.006218615 -0.000297156 -0.009534643 -0.004463923 -0.003882553 0.001943867 0.012154299 0.000271068 -0.000777300 -0.000822171 0.002504935 0.005123428 0.007111989 -0.003521521 -0.003274773 0.001887476 -0.000771742 -0.004143186 0.003838746 0.001886786 -0.000277409 0.000387452 -0.004078290 -0.002538622 0.001735134 0.004084528 0.000472529 0.000713766 0.008907153 0.004214562 -0.003982232 0.001360821 0.000047153 -0.000161430 -0.000230484 0.005655568 0.004632427 0.002313633 -0.003518069 -0.007552688 -0.000995530 0.003904365 -0.003138425 0.001766309 -0.010548513 -0.006122121 -0.004178961 0.003920819 0.012284091 0.001056240 0.001164258 -0.003202646 0.001320378 -0.001831794 -0.000313961 0.001423518 -0.001212341 0.000047118 -0.001577178 0.000552039 -0.002265803 0.000146863 0.001100882 0.002088215 -0.000810668 -0.002081329 -0.000173701 0.000232790 -0.000609641 0.000515474 0.001313771 0.000756885 -0.000835964 0.001168481 0.000744368 -0.000248833 0.001447923 -0.000410190 0.001773557 -0.000094055 -0.000082357 0.000108459 -0.000017782 0.001033439 0.001415338 -0.000883555 0.000142869 0.001567372 0.001187151 0.001040576 -0.001269298 0.000536270 -0.001819231 -0.000837636 0.000751496 -0.000744286 -0.000968774 -0.001770463 0.001508993 -0.000886980 0.000683219 0.016213588 0.004736779 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2140.81066250599 -2140.81066469680 -0.000002190812 -2140.81066458950 0.000000107305 -2140.81066474583 -0.000000156331 -2140.81066474773 -0.000000001901 -2140.81066474809 -0.000000000357 -2140.81066474822 -0.000000000127 -2140.81066474829 -0.000000000070 -2140.81066474832 -0.000000000032 -2140.81066475 9 2.134692210431e+03 -1.150150445007e+04 3.992981276803e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323445264 LenY= 11322863858 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) PT95853.700S Mon Sep 9 07:15:08 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 S S O O O O O O O N N N N N 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 0.308511 0.455787 -0.085175 -0.104736 -0.089139 -0.022035 -0.219467 -0.179842 -0.157114 0.222329 -0.547550 -0.482243 -0.310246 -0.152783 -0.555210 -0.498224 -0.945735 0.772841 -0.462149 -0.325958 0.035351 0.277344 -0.201965 0.538097 0.425354 -0.635439 -0.237315 -0.231224 0.275099 0.209249 0.188367 0.185312 0.152528 0.174072 0.145645 0.445152 0.143056 0.356175 0.140098 0.170960 0.175231 0.165099 0.158293 0.160349 0.163254 -0.00000 -89.09062 -89.05242 -19.19049 -19.19029 -19.13926 -19.13873 -19.12662 -19.11790 -19.11669 -14.38689 -14.37114 -14.36185 -14.34455 -14.33932 -10.34524 -10.32316 -10.30921 -10.30742 -10.28305 -10.25395 -10.25028 -10.24413 -10.23995 -10.23355 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3.58882 3.60875 3.62082 3.67822 3.69292 3.72304 3.75170 3.75910 3.76587 3.77602 3.79820 3.80237 3.80734 3.84099 3.87760 3.89424 3.91333 3.93436 3.94668 3.95952 3.98092 3.99380 4.01617 4.03359 4.05736 4.06175 4.17180 4.17235 4.27962 4.34080 4.37066 4.41508 4.49233 4.58037 4.68282 4.73371 4.95328 4.98218 4.99870 5.04315 5.05723 5.09374 5.10510 5.10982 5.11851 5.13118 5.14006 5.15960 5.17719 5.19505 5.19857 5.21945 5.25846 5.31769 5.32367 5.35125 5.37006 5.38594 5.75683 5.82154 5.83994 8.21090 8.23688 17.37624 17.38736 17.43008 17.48059 17.56507 17.59844 23.59259 23.71025 23.83874 23.87575 23.88330 23.88807 23.89537 23.90943 23.91346 23.96330 23.97706 24.01585 24.08346 24.10120 35.53338 35.59175 35.63436 35.67589 35.71612 49.89808 49.90512 49.93292 49.93580 49.95346 49.96347 50.02116 189.33652 189.36023 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 S S O O O O O O O N N N N N 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 0.447384 0.355701 -0.105013 -0.140933 -0.111070 0.002174 -0.223629 -0.187397 -0.172324 0.198496 -0.430623 -0.439153 -0.287466 -0.151382 -0.537324 -0.498519 -0.977905 0.744731 -0.520582 -0.281546 0.008089 0.284790 -0.255149 0.503759 0.406438 -0.613869 -0.236362 -0.225880 0.303105 0.211993 0.197429 0.199079 0.153687 0.169306 0.147985 0.417921 0.146985 0.345672 0.142897 0.171187 0.182403 0.166462 0.160446 0.162361 0.165650 -0.00000 -2.95660805e+00 -1.71131169e+00 1.28659695e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5149 -4.3497 3.2702 9.2784 -193.0308 -173.9620 -164.0906 -2.8026 2.9132 1.4533 -16.0030 3.0658 12.9372 -2.8026 2.9132 1.4533 -251.7618 -11.3883 44.7452 -71.6001 -99.7836 -38.7908 29.0060 -17.0263 -3.8325 11.7095 -14328.0908 -2233.5866 -1787.3743 385.9329 -230.0116 72.5697 10.2729 59.0266 -48.7878 -2422.2208 -2523.9802 -723.3959 85.3283 -1.6921 -46.5615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2140.8106647 6.252E-9 8.186E-6 -8.921575,2.7236029,6.1979721,0.3276881,-8.0911148,-1.2442114 C01 [X(C14H17N5O7S2)] 2.5912021 1.2260948 2.2600473 0.000004262 0.000012405 0.000009634 -0.000011630 0.000000090 -0.000022171 0.000006578 0.000002406 0.000000307 0.000001023 -0.000004366 -0.000006320 0.000004067 0.000008907 0.000001322 0.000002088 -0.000002971 0.000008145 -0.000018004 0.000012571 -0.000000869 -0.000001946 -0.000003373 -0.000000883 -0.000000480 -0.000001487 0.000001973 0.000005532 0.000001878 -0.000008237 0.000009532 0.000012079 0.000033424 0.000021347 0.000003495 -0.000033976 -0.000015896 -0.000001465 -0.000014953 -0.000003386 0.000008721 0.000002356 -0.000017798 -0.000005616 -0.000007578 -0.000013086 -0.000002201 -0.000017010 0.000006118 -0.000005110 0.000016929 0.000004763 0.000002558 -0.000002676 0.000003850 -0.000008299 0.000003042 0.000000166 -0.000004247 0.000002895 -0.000003431 0.000002110 0.000002436 -0.000003480 -0.000033333 0.000001678 -0.000009455 -0.000002114 0.000017730 0.000012611 0.000001116 0.000003805 0.000005133 -0.000005651 0.000001597 -0.000001211 -0.000001960 0.000000646 -0.000001549 -0.000003283 -0.000001821 0.000004795 0.000004913 0.000001495 0.000010680 -0.000002514 0.000005978 0.000002383 0.000001782 0.000003104 0.000001080 0.000003325 -0.000002536 -0.000003296 0.000000404 0.000001074 0.000001545 0.000004370 0.000002888 -0.000002249 0.000001637 0.000000154 -0.000001484 -0.000000991 -0.000000356 0.000003307 0.000002761 -0.000012115 0.000001516 0.000001185 -0.000000139 -0.000004027 0.000000566 0.000005448 -0.000000610 0.000000081 -0.000000069 0.000001103 0.000000797 -0.000000002 0.000000166 0.000000842 0.000002195 -0.000000205 -0.000000715 0.000000870 -0.000000564 -0.000000610 0.000000121 -0.000000683 -0.000000419 -0.000000047 0.000000825 -0.000000274 0.000000510 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1307,.869,-1.1995;-.9913,-.9338,-1.1944;-4.352,-.3971,-1.8971;-5.2806,1.6014,-.6439;-.8964,-2.3758,-1.0291;-1.4794,-.3328,-2.4186;.0999,1.8576,-.8752;3.4779,-3.1181,1.0375;6.114,.5899,2.1204;-1.1876,-.4983,1.374;.5881,-.3904,-.9091;2.1198,1.1766,-.0881;2.795,-1.0009,.4418;4.1182,.8972,1.0059;-3.0532,.5131,.2533;-3.1689,2.0489,-2.2206;-1.8657,-.2244,.2719;-3.526,.981,1.4796;-3.4609,1.8275,-3.6994;-2.821,.6958,2.6427;-1.6534,-.0537,2.5422;.8625,.9378,-.6463;3.0501,.3065,.4722;3.6974,-1.8031,1.0222;5.0112,.075,1.5668;4.8561,-1.3109,1.6127;2.2666,-3.6191,.4306;6.2971,2.0167,2.0788;-2.1174,1.8984,-1.9824;-3.4987,3.0234,-1.8581;-4.4453,1.5539,1.4976;-3.1745,.8185,-3.9932;-2.8738,2.5434,-4.2799;-4.5167,1.9804,-3.9316;-3.1696,1.048,3.6056;1.2113,-1.0679,-.4483;-1.0666,-.3056,3.4193;2.3285,2.1585,.0309;5.5861,-1.9562,2.076;2.2474,-3.3962,-.6375;1.3827,-3.1939,.9087;2.3001,-4.6944,.5874;5.4899,2.526,2.6082;6.3331,2.3722,1.0477;7.2489,2.1912,2.576; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization rimsulfuron CONF19 gas EM64L-G16RevC.01 129 C1[X(C14H17N5O7S2)] 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 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1307,.869,-1.1995;-.9913,-.9338,-1.1944;-4.352,-.3971,-1.8971;-5.2806,1.6014,-.6439;-.8964,-2.3758,-1.0291;-1.4794,-.3328,-2.4186;.0999,1.8576,-.8752;3.4779,-3.1181,1.0375;6.114,.5899,2.1204;-1.1876,-.4983,1.374;.5881,-.3904,-.9091;2.1198,1.1766,-.0881;2.795,-1.0009,.4418;4.1182,.8972,1.0059;-3.0532,.5131,.2533;-3.1689,2.0489,-2.2206;-1.8657,-.2244,.2719;-3.526,.981,1.4796;-3.4609,1.8275,-3.6994;-2.821,.6958,2.6427;-1.6534,-.0537,2.5422;.8625,.9378,-.6463;3.0501,.3065,.4722;3.6974,-1.8031,1.0222;5.0112,.075,1.5668;4.8561,-1.3109,1.6127;2.2666,-3.6191,.4306;6.2971,2.0167,2.0788;-2.1174,1.8984,-1.9824;-3.4987,3.0234,-1.8581;-4.4453,1.5539,1.4976;-3.1745,.8185,-3.9932;-2.8738,2.5434,-4.2799;-4.5167,1.9804,-3.9316;-3.1696,1.048,3.6056;1.2113,-1.0679,-.4483;-1.0666,-.3056,3.4193;2.3285,2.1585,.0309;5.5861,-1.9562,2.076;2.2474,-3.3962,-.6375;1.3827,-3.1939,.9087;2.3001,-4.6944,.5874;5.4899,2.526,2.6082;6.3331,2.3722,1.0477;7.2489,2.1912,2.576; Optimization rimsulfuron CONF19 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 32 32 16 16 16 16 16 16 16 14 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 2 2 2 2 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 1 1 1 1 2 2 2 2 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 19 20 20 21 24 25 26 27 27 27 28 28 28 3 4 15 16 5 6 11 17 22 24 27 25 28 17 21 22 36 22 23 38 23 24 23 25 17 18 19 29 30 20 31 32 33 34 21 35 37 26 26 39 40 41 42 43 44 45 1.4623 1.4722 1.8435 1.833 1.4546 1.4485 1.6944 1.8488 1.2165 1.3333 1.4444 1.3371 1.439 1.3226 1.3339 1.3815 1.0294 1.3963 1.3915 1.0108 1.3325 1.3397 1.3322 1.3372 1.398 1.3951 1.5235 1.0887 1.0908 1.3896 1.0834 1.0892 1.0928 1.0918 1.3911 1.0829 1.085 1.3905 1.3954 1.0788 1.0913 1.0912 1.0873 1.0914 1.0913 1.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 15 5 5 5 6 6 11 24 25 17 2 2 22 22 22 23 23 23 1 1 17 1 1 1 19 19 29 2 2 10 15 15 20 16 16 16 32 32 33 18 18 21 10 10 20 7 7 11 12 12 13 8 8 13 9 9 14 24 24 25 8 8 8 40 40 41 9 9 9 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 4 15 16 15 16 16 6 11 17 11 17 17 27 28 21 22 36 36 23 38 38 24 25 17 18 18 19 29 30 29 30 30 10 15 15 20 31 31 32 33 34 33 34 34 21 35 35 20 37 37 11 12 12 13 14 14 13 26 26 14 26 26 25 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.5049 107.2946 111.7764 104.7799 107.4488 104.8697 121.9653 103.7672 108.7302 108.8638 110.5936 100.6168 118.3814 118.3469 118.7954 121.7034 115.3778 115.3017 130.9983 113.5211 114.958 116.6588 115.5226 127.5033 115.4629 116.9423 110.2807 107.2113 103.3761 112.1732 113.2318 110.0509 109.8127 126.4135 123.7664 119.6657 118.6557 121.6764 110.2454 108.5059 111.7998 108.8012 109.0691 108.3528 118.4188 120.9416 120.6395 122.4089 116.2147 121.376 124.5127 120.6917 114.7943 118.4467 114.8404 126.7084 118.9872 118.7773 122.2354 119.1872 117.423 123.3896 115.4778 122.3121 122.2101 110.8014 111.1036 104.8716 109.5732 110.1037 110.3108 110.7667 110.7615 104.9023 109.308 110.5196 110.5294 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3 3 4 4 16 16 3 3 3 4 4 4 15 15 15 5 5 6 6 17 17 5 5 6 6 11 11 27 27 24 24 24 28 28 25 25 25 21 21 17 17 2 2 36 36 23 23 38 38 22 22 38 38 24 24 23 23 25 25 23 23 1 1 18 18 1 1 17 17 1 1 1 29 29 29 30 30 30 15 15 31 31 18 18 35 35 8 8 13 13 9 9 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 24 24 24 24 25 25 25 25 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 17 17 17 17 17 17 24 24 27 27 27 25 25 28 28 28 17 17 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 23 23 25 25 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 17 18 17 18 17 18 19 29 30 19 29 30 19 29 30 22 36 22 36 22 36 10 15 10 15 10 15 13 26 40 41 42 14 26 43 44 45 2 15 20 37 7 12 7 12 7 11 7 11 13 14 13 14 12 14 8 26 12 13 9 26 2 10 2 10 20 31 20 31 32 33 34 32 33 34 32 33 34 21 35 21 35 10 37 10 37 25 39 25 39 24 39 24 39 48.4059 -127.9824 176.4028 0.0145 -70.586 113.0257 31.0271 -91.363 152.3674 -101.9334 135.6766 19.4069 146.9583 24.5682 -91.7014 -163.796 -15.6922 64.9256 -146.9706 -51.32 96.7837 60.2415 -120.7226 -163.325 15.7109 -48.3743 130.6616 -0.3374 179.5354 62.5919 -59.4642 -178.637 -0.4673 179.7198 61.0979 -60.3638 -179.6374 179.2077 0.141 -0.4832 179.7612 -16.7558 163.6571 -164.882 15.5309 167.1368 -13.2589 -4.0065 175.5978 4.1407 -175.1407 175.1826 -4.0988 -178.304 0.8825 178.9397 -0.9285 179.0024 -0.2094 179.7593 -0.4396 5.043 -176.0481 -178.615 0.2939 176.3924 -3.0817 -0.394 -179.868 -60.8992 -179.9568 60.605 58.5232 -60.5344 -179.9726 -176.1776 64.7648 -54.6734 0.0859 -179.9565 179.5436 -0.4988 0.3705 -179.8863 -179.5873 0.156 -179.5084 0.4467 0.3601 -179.6849 -179.8345 0.2104 0.3612 -179.5939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00222 0.00291 0.00344 0.00438 0.00446 0.00475 0.00522 0.00635 0.00821 0.01056 0.01215 0.01433 0.01485 0.01629 0.01647 0.01887 0.01907 0.02038 0.02115 0.02255 0.02395 0.02720 0.02838 0.03456 0.03708 0.03716 0.04136 0.04312 0.04475 0.04594 0.04660 0.05103 0.05853 0.06164 0.06544 0.07451 0.08346 0.08485 0.08502 0.08592 0.09830 0.09899 0.10204 0.10600 0.10942 0.11150 0.11636 0.11886 0.12073 0.12397 0.12649 0.12848 0.12947 0.13714 0.14539 0.14598 0.14986 0.15346 0.15633 0.16558 0.16961 0.17326 0.17699 0.18263 0.18612 0.18624 0.18907 0.19219 0.19420 0.20006 0.20478 0.20650 0.21117 0.21328 0.21936 0.23599 0.23740 0.24017 0.24980 0.25415 0.25990 0.26458 0.27832 0.29260 0.31045 0.31528 0.33054 0.33314 0.33469 0.33585 0.33602 0.33693 0.33905 0.34182 0.34376 0.34437 0.34854 0.34891 0.35271 0.35337 0.35700 0.36003 0.36176 0.36435 0.36713 0.37130 0.37832 0.38802 0.39524 0.41246 0.43121 0.43819 0.45645 0.46094 0.46730 0.49461 0.50255 0.51934 0.54876 0.55120 0.55275 0.58087 0.58255 0.60486 0.61259 0.62348 0.82114 0.84705 0.89400 Angle between quadratic step and forces= 69.82 degrees. 1 2 3 0.00095694 0.00000110 0.00000000 0.00000023 0.00000012 0.00000012 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 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 D94 2.76344 2.78203 3.48362 3.46380 2.74874 2.73718 3.20199 3.49366 2.29887 2.51956 2.72957 2.52672 2.71933 2.49938 2.52069 2.61063 1.94535 2.63854 2.62964 1.91022 2.51797 2.53162 2.51742 2.52691 2.64188 2.63631 2.87900 2.05726 2.06137 2.62604 2.04724 2.05833 2.06506 2.06312 2.62873 2.04637 2.05032 2.62774 2.63684 2.03867 2.06222 2.06202 2.05465 2.06243 2.06229 2.05585 2.08575 1.87264 1.95087 1.82876 1.87534 1.83032 2.12870 1.81108 1.89770 1.90003 1.93022 1.75609 2.06614 2.06554 2.07337 2.12412 2.01372 2.01239 2.28635 1.98132 2.00640 2.03608 2.01625 2.22535 2.01521 2.04103 1.92476 1.87119 1.80425 1.95779 1.97627 1.92075 1.91659 2.20633 2.16013 2.08856 2.07093 2.12365 1.92414 1.89379 1.95128 1.89894 1.90362 1.89111 2.06680 2.11083 2.10556 2.13644 2.02833 2.11841 2.17316 2.10647 2.00354 2.06728 2.00434 2.21148 2.07672 2.07305 2.13341 2.08021 2.04942 2.15355 2.01547 2.13475 2.13297 1.93385 1.93912 1.83035 1.91241 1.92167 1.92529 1.93324 1.93315 1.83089 1.90778 1.92893 1.92910 0.84484 -2.23371 3.07881 0.00025 -1.23196 1.97267 0.54152 -1.59459 2.65931 -1.77907 2.36800 0.33871 2.56491 0.42880 -1.60049 -2.85878 -0.27388 1.13317 -2.56512 -0.89570 1.68920 1.05141 -2.10701 -2.85056 0.27421 -0.84429 2.28048 -0.00589 3.13348 1.09244 -1.03785 -3.11780 -0.00816 3.13670 1.06636 -1.05355 -3.13526 3.12776 0.00246 -0.00843 3.13742 -0.29244 2.85635 -2.87773 0.27107 2.91709 -0.23141 -0.06993 3.06476 0.07227 -3.05678 3.05751 -0.07154 -3.11199 0.01540 3.12309 -0.01621 3.12418 -0.00365 3.13739 -0.00767 0.08802 -3.07262 -3.11742 0.00513 3.07863 -0.05379 -0.00688 -3.13929 -1.06289 -3.14084 1.05776 1.02142 -1.05652 -3.14111 -3.07488 1.13036 -0.95423 0.00150 -3.14083 3.13363 -0.00871 0.00647 -3.13961 -3.13439 0.00272 -3.13301 0.00780 0.00628 -3.13609 -3.13870 0.00367 0.00630 -3.13450 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00005 -0.00004 -0.00001 -0.00002 -0.00002 0.00004 0.00005 0.00001 -0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00017 -0.00002 0.00006 0.00003 0.00001 0.00002 0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00003 -0.00004 0.00004 0.00003 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00003 -0.00005 0.00002 0.00002 -0.00002 0.00009 0.00027 0.00021 -0.00019 -0.00008 -0.00005 -0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00004 0.00003 -0.00005 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00004 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00007 -0.00014 0.00007 -0.00014 0.00013 -0.00009 0.00027 0.00025 0.00031 0.00028 0.00026 0.00032 0.00022 0.00020 0.00026 -0.00012 0.00105 -0.00010 0.00107 -0.00011 0.00105 -0.00016 -0.00024 -0.00011 -0.00019 -0.00011 -0.00019 -0.00028 -0.00026 -0.00002 -0.00003 -0.00001 -0.00010 -0.00005 0.00011 0.00012 0.00011 0.00001 0.00009 -0.00004 0.00001 0.00081 0.00084 -0.00038 -0.00034 -0.00165 -0.00169 0.00109 0.00105 0.00256 0.00235 -0.00021 -0.00041 -0.00012 0.00011 -0.00016 -0.00017 0.00024 0.00002 -0.00004 -0.00009 -0.00014 -0.00023 0.00007 -0.00002 0.00009 0.00007 -0.00010 -0.00012 0.00019 0.00015 0.00019 0.00016 0.00013 0.00016 0.00014 0.00011 0.00015 0.00014 0.00008 0.00017 0.00010 -0.00007 -0.00012 -0.00001 -0.00006 0.00009 0.00004 0.00011 0.00006 -0.00002 0.00002 0.00003 0.00008 -0.00000 -0.00001 -0.00005 -0.00004 -0.00001 -0.00002 -0.00002 0.00004 0.00005 0.00001 -0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00017 -0.00002 0.00006 0.00003 0.00001 0.00002 0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00003 -0.00004 0.00004 0.00003 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00003 -0.00005 0.00002 0.00002 -0.00002 0.00009 0.00027 0.00021 -0.00020 -0.00008 -0.00005 -0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00004 0.00003 -0.00005 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00004 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00007 -0.00014 0.00007 -0.00014 0.00013 -0.00009 0.00027 0.00025 0.00031 0.00028 0.00026 0.00032 0.00022 0.00020 0.00026 -0.00012 0.00105 -0.00010 0.00107 -0.00011 0.00105 -0.00016 -0.00024 -0.00011 -0.00019 -0.00011 -0.00019 -0.00028 -0.00026 -0.00002 -0.00003 -0.00001 -0.00010 -0.00005 0.00011 0.00012 0.00011 0.00001 0.00009 -0.00004 0.00001 0.00081 0.00084 -0.00038 -0.00034 -0.00165 -0.00169 0.00109 0.00105 0.00256 0.00235 -0.00021 -0.00041 -0.00012 0.00011 -0.00016 -0.00017 0.00024 0.00002 -0.00004 -0.00009 -0.00014 -0.00023 0.00007 -0.00002 0.00009 0.00007 -0.00010 -0.00012 0.00019 0.00015 0.00019 0.00016 0.00013 0.00016 0.00014 0.00011 0.00015 0.00014 0.00008 0.00017 0.00010 -0.00007 -0.00012 -0.00001 -0.00006 0.00009 0.00004 0.00011 0.00006 -0.00002 0.00002 0.00003 0.00008 2.76344 2.78202 3.48357 3.46376 2.74873 2.73716 3.20198 3.49370 2.29892 2.51957 2.72957 2.52673 2.71935 2.49935 2.52071 2.61046 1.94534 2.63860 2.62967 1.91022 2.51800 2.53166 2.51743 2.52692 2.64191 2.63630 2.87898 2.05728 2.06138 2.62606 2.04724 2.05833 2.06507 2.06313 2.62873 2.04637 2.05032 2.62773 2.63684 2.03867 2.06222 2.06203 2.05465 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2.85720 -2.87812 0.27072 2.91544 -0.23310 -0.06884 3.06581 0.07483 -3.05443 3.05730 -0.07195 -3.11211 0.01551 3.12293 -0.01638 3.12443 -0.00363 3.13736 -0.00777 0.08787 -3.07285 -3.11735 0.00511 3.07871 -0.05372 -0.00698 -3.13941 -1.06270 -3.14068 1.05795 1.02159 -1.05640 -3.14095 -3.07474 1.13047 -0.95409 0.00164 -3.14075 3.13379 -0.00861 0.00639 -3.13973 -3.13440 0.00267 -3.13292 0.00784 0.00639 -3.13603 -3.13873 0.00369 0.00634 -3.13443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.003623 0.000957 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.128866e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 762 A 734 A 734 1172 762 112 112 3233.0783945844 45 45 45 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 -0.0580965007 0.000000 3.620189 0.000000 1.462348 3.475099 0.000000 1.472189 5.012772 2.535026 0.000000 4.584596 1.454572 4.075579 5.931896 0.000000 3.155904 1.448452 2.920318 4.619464 2.538618 0.000000 4.356615 3.014016 5.093821 5.391512 4.351768 3.110219 0.000000 8.876415 5.452135 8.793331 10.090094 4.894460 6.654043 6.310803 0.000000 10.772792 7.987181 11.253975 11.768605 8.237765 8.894541 6.837415 4.676695 0.000000 4.141723 2.612436 4.552308 5.023179 3.063471 3.807343 3.502360 5.361283 7.419892 0.000000 4.892530 1.694421 5.037915 6.203072 2.481917 2.560490 2.300611 4.424960 6.377687 2.894297 0.000000 6.355993 3.918784 6.901714 7.433375 4.754254 4.545698 2.272307 4.642817 4.601654 3.985249 2.340052 0.000000 7.358995 4.125216 7.544156 8.553620 4.204758 5.186320 4.143530 2.302959 4.045318 4.120976 2.658569 2.340570 0.000000 8.538679 5.856723 9.046963 9.568427 6.324588 6.676286 4.539599 4.066165 2.306440 5.498621 4.217483 2.295332 2.381622 0.000000 1.843452 2.905324 2.672002 2.636349 3.826556 3.214245 3.608731 7.513675 9.355700 2.399834 3.927616 5.226557 6.043892 7.221017 0.000000 1.832966 3.832982 2.736244 2.673088 5.114923 2.926798 3.540056 9.027346 10.351147 4.830623 4.667485 5.768847 7.208188 8.052314 2.914158 0.000000 2.913899 1.848766 3.303957 3.979122 2.694580 2.720248 3.084525 6.124787 8.231390 1.322613 2.728239 4.239949 4.727956 6.132239 1.398024 3.616535 0.000000 2.748797 4.152284 3.739420 2.823561 4.947388 4.594604 4.411438 8.127234 9.669181 2.769004 4.950958 5.862729 6.705180 7.659359 1.395075 3.867783 2.380774 0.000000 2.759839 4.471984 2.998496 3.563506 5.601341 3.199015 4.544912 9.749007 11.273011 6.026290 5.394357 6.679047 8.017809 8.969318 4.185412 1.523502 4.746212 5.248145 0.000000 4.062974 4.552648 4.914042 4.203681 5.159557 5.336110 4.717714 7.536440 8.950846 2.388162 5.041462 5.665699 6.265896 7.132482 2.407566 5.060011 2.716588 1.389643 6.473967 0.000000 4.581301 3.895501 5.206467 5.103543 4.326598 4.971611 4.290135 6.163165 7.805401 1.333894 4.128980 4.761220 5.009647 6.047800 2.742170 5.422339 2.286520 2.388751 6.764827 1.391066 0.000000 5.024186 2.690699 5.526065 6.178785 3.770995 3.199913 1.216512 5.111329 5.945942 3.216661 1.381484 1.396254 2.945693 3.651210 4.040077 4.468266 3.104371 4.876516 5.366991 4.944101 4.180806 0.000000 7.394221 4.544102 7.803838 8.504241 5.002371 5.411204 3.595131 3.497223 3.490625 4.406726 2.907789 1.391546 1.332454 1.332160 6.110708 6.997400 4.948463 6.686932 7.880907 6.271549 5.151454 2.536774 0.000000 8.564741 5.258599 8.677114 9.745248 5.063472 6.387448 5.471988 1.333292 3.573880 5.068508 3.923450 3.549673 1.339678 2.732940 7.178203 8.514714 5.831235 7.754866 9.312134 7.166585 5.831119 4.281728 2.274202 0.000000 9.584215 6.683718 9.994576 10.636620 6.902539 7.627376 5.767333 3.581505 1.337085 6.228286 5.090265 3.508905 2.708318 1.337181 8.182419 9.227995 7.004186 8.585621 10.128223 7.930112 6.736858 4.780613 2.257818 2.355824 0.000000 9.665591 6.497288 9.896674 10.785472 6.419097 7.572762 6.233081 2.344425 2.335238 6.102820 5.042161 4.070415 2.390744 2.405975 8.229990 9.507110 6.939849 8.690856 10.355761 8.001630 6.694673 5.109744 2.679340 1.390542 1.395354 0.000000 7.982817 4.523863 7.720486 9.239443 3.698784 5.740200 6.032694 1.444429 5.947565 4.749858 3.877700 4.825892 2.670954 4.914893 6.738470 8.288557 5.350223 7.470969 8.917753 7.028176 5.704160 4.888404 4.003236 2.386398 4.740238 3.664756 0.000000 10.991050 8.517042 11.620570 11.900748 8.983285 9.285456 6.867111 5.949627 1.439009 7.927331 6.878564 4.780266 4.904136 2.674288 9.644734 10.396752 8.655568 9.895712 11.342078 9.230491 8.228679 6.174576 4.006099 4.739757 2.384466 3.656024 7.121987 0.000000 2.392872 3.148047 3.204653 3.447545 4.546249 2.361191 2.478683 8.098850 9.289832 4.227731 3.702697 4.697160 6.197886 6.986794 2.791598 1.088655 3.106721 3.848563 2.181315 4.830393 4.949488 3.404040 5.938179 7.519322 8.169369 8.476725 7.448775 9.344059 0.000000 2.339828 4.731558 3.525539 2.582960 6.050764 3.956778 3.908397 9.735300 10.684366 5.309464 5.408978 6.173502 7.816385 8.410820 3.310346 1.090831 4.213405 3.913192 2.195914 5.112210 5.677723 4.983847 7.463206 9.131061 9.635509 10.031849 9.088497 10.605283 1.785886 0.000000 2.800463 5.036433 3.916493 2.299104 5.867013 5.262374 5.136241 9.209531 10.621444 3.852157 5.908206 6.764426 7.750016 8.602706 2.137618 3.962233 3.364372 1.083351 5.296485 2.164686 3.386735 5.757463 7.667343 8.820362 9.571702 9.733291 8.540958 10.768026 4.200977 3.783711 0.000000 2.953211 3.958538 2.694032 4.033162 4.917234 2.584236 4.639287 9.222686 11.122253 5.872649 5.012980 6.588449 7.655957 8.841994 4.259193 2.157759 4.581687 5.486486 1.089221 6.646413 6.766471 5.245279 7.677707 8.902220 9.923299 10.022565 8.298639 11.314424 2.515318 3.086330 5.683718 0.000000 3.724499 5.015408 4.063122 4.461006 6.218987 3.698759 4.572143 10.033398 11.205325 6.637810 5.652729 6.661427 8.184761 8.918352 4.970278 2.138245 5.421781 6.003174 1.092783 7.165048 7.400932 5.453432 7.916908 9.496495 10.121703 10.456080 9.305232 11.172073 2.503277 2.546734 6.068596 1.774204 0.000000 2.974613 5.330382 3.133463 3.396488 6.364559 4.106730 5.537960 10.705078 12.311425 6.736117 6.388626 7.711120 9.026330 10.005673 4.669887 2.179075 5.436759 5.591163 1.091756 6.909866 7.365111 6.388681 8.913529 10.311431 11.164373 11.376375 9.818134 12.371906 3.092327 2.534397 5.446363 1.776332 1.771274 0.000000 4.903529 5.631331 5.810798 4.777058 6.194335 6.407280 5.605546 8.254644 9.412728 3.361381 6.047350 6.452710 7.055675 7.739039 3.396643 5.911550 3.798963 2.156672 7.352221 1.082894 2.154792 5.860725 7.003712 7.871309 8.486970 8.599276 7.836687 9.637773 5.749413 5.819195 2.515341 7.602223 8.031424 7.713138 0.000000 5.731696 2.329370 5.787852 7.021907 2.547580 3.414950 3.158469 3.398255 5.777854 3.065921 1.029436 2.448102 1.817924 3.798273 4.601915 5.660564 3.270783 5.509685 6.386100 5.378105 4.263556 2.045446 2.473405 2.980547 4.450446 4.194280 2.897335 6.462716 4.715120 6.396187 6.531243 5.946398 6.664057 7.364431 6.332648 0.000000 5.665837 4.656875 6.250294 6.156570 4.909476 5.852490 4.948022 5.851075 7.351856 2.057928 4.634627 4.965111 4.925483 5.844113 3.826273 6.463154 3.248240 3.386208 7.807607 2.164226 1.084983 4.668701 5.099749 5.539338 6.365278 6.273205 5.569704 7.836689 5.927915 6.696970 4.308858 7.787923 8.405926 8.435882 2.507852 4.552808 0.000000 6.700557 4.699436 7.407911 7.659194 5.664240 5.167783 2.424512 5.493335 4.599631 4.607086 3.226386 1.010844 3.219995 2.396806 5.631965 5.941642 4.829885 6.144948 6.895063 5.956329 5.201480 2.024319 2.035995 4.307065 3.727870 4.574750 5.791713 4.468119 4.887425 6.186532 6.957041 6.947786 6.767139 7.911326 6.651305 3.447851 5.392554 0.000000 10.636098 7.416415 10.815857 11.753226 7.200040 8.529813 7.304332 2.621686 2.600677 6.964308 6.028516 5.149097 3.372502 3.382577 9.168270 10.542908 7.860230 9.592346 11.380700 8.833639 7.499809 6.172445 3.758140 2.168227 2.171550 1.078820 4.060970 4.035976 9.522209 11.081924 10.643489 11.012825 11.498379 12.395737 9.382204 5.128396 6.984766 5.632540 0.000000 7.693359 4.106434 7.357588 9.035822 3.328377 5.142533 5.680684 2.096863 6.200445 4.923771 3.444113 4.607437 2.683644 4.963236 6.646270 7.841694 5.273041 7.548128 8.321469 7.293343 6.041456 4.549893 3.947865 2.719351 4.954423 4.027035 1.091282 7.285384 6.992322 8.701724 8.593868 7.643374 8.647039 9.247252 8.191324 2.555416 6.082101 5.595332 4.536899 0.000000 7.165815 3.894470 6.970056 8.354875 3.101371 5.239091 5.508649 2.100482 6.178257 3.753591 3.434426 4.542953 2.649834 4.922370 5.817969 7.615573 4.446945 6.469227 8.361173 5.983939 4.663393 4.445190 3.901768 2.702796 4.927980 4.013221 1.091176 7.257434 6.822040 8.374916 7.540156 7.803560 8.829187 9.219770 6.781560 2.527956 4.543604 5.505746 4.534656 1.783090 0.000000 8.689042 5.305697 8.300035 9.930719 4.266899 6.507245 7.064629 2.018583 6.694848 5.512769 4.867777 5.912555 3.729389 5.894704 7.475829 9.125122 6.118355 8.182277 9.700570 7.713903 6.402185 5.942316 5.058228 3.240614 5.572898 4.362670 1.087272 7.952325 8.341650 9.958558 9.239610 9.019147 10.141230 10.556650 8.485367 3.925538 6.214169 6.875576 4.529017 1.785698 1.787863 0.000000 10.478572 8.272623 11.211860 11.288690 8.834187 9.056039 6.452412 6.194445 2.091789 7.433648 6.701110 4.522005 4.939143 2.664925 9.087464 9.925796 8.193201 9.216729 10.972306 8.510124 7.595140 5.876008 3.929544 4.946660 2.705748 4.014309 7.272779 1.091391 8.907249 10.049482 10.044236 11.025705 10.834996 11.966556 8.841159 6.369094 7.187768 4.095396 4.514691 7.491342 7.243946 8.148223 0.000000 10.807378 8.342823 11.424159 11.761463 8.895025 8.964683 6.543315 6.188301 2.091669 8.056462 6.668267 4.524463 4.925741 2.661341 9.601502 10.053593 8.635055 9.966117 10.897417 9.441980 8.479489 5.903751 3.921208 4.937609 2.700668 4.008220 7.267150 1.091319 8.989791 10.272910 10.818717 10.872813 10.638508 11.944182 9.929561 6.348620 8.218889 4.137179 4.511118 7.266754 7.450262 8.149468 1.780378 0.000000 12.062227 9.585523 12.699948 12.950011 10.009993 10.368143 7.945474 6.691492 2.014821 8.936036 7.948398 5.868065 5.880629 3.733717 10.693157 11.469931 9.706701 10.897949 12.418253 10.180527 9.181028 7.262265 5.060415 5.566109 3.240974 4.349489 7.948881 1.087909 10.420760 11.656162 11.761062 12.396997 12.230906 13.446990 10.531432 7.498072 8.723106 5.539771 4.496183 8.158405 8.135798 8.709609 1.790829 1.790875 0.000000 C14H17N5O7S2 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 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3933,-.298,.0762;1.1843,1.1697,-.7323;4.6443,1.0502,-.4314;5.4165,-.9656,.8977;.863,2.5694,-.5014;2.0781,.7529,-1.7932;.4115,-1.7352,-.9534;-3.9794,2.6467,.2061;-6.3224,-1.4007,.1836;.6825,.488,1.7392;-.3276,.4433,-.9728;-1.8192,-1.3473,-.7619;-2.8899,.6834,-.3059;-4.0673,-1.3868,-.3003;2.9053,-.2072,1.1606;3.9265,-1.4545,-1.2671;1.6796,.4013,.8746;3.0584,-.7517,2.4359;4.6034,-1.0504,-2.5708;2.0166,-.6628,3.3513;.8427,-.0281,2.9587;-.4951,-.926,-.8991;-2.9746,-.6389,-.446;-4.0161,1.3253,.0326;-5.1814,-.7221,.0239;-5.2237,.6598,.2122;-2.7183,3.328,.0273;-6.3027,-2.8262,-.0119;2.8408,-1.4363,-1.345;4.2583,-2.4237,-.8924;3.9981,-1.2281,2.688;4.2884,-.05,-2.8647;4.3053,-1.7565,-3.3497;5.6916,-1.0712,-2.486;2.1134,-1.0776,4.3469;-1.1383,1.0025,-.6732;.0001,.0699,3.6352;-1.9268,-2.3522,-.7807;-6.1324,1.1761,.4799;-2.3626,3.2218,-.9989;-1.9641,2.9458,.717;-2.9321,4.372,.2426;-5.6254,-3.3048,.6976;-5.9931,-3.0729,-1.0289;-7.3274,-3.1468,.1634; 0.3234501 0.0827430 0.0803538 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= 734 RedAO= T EigKep= 1.14D-06 NBF= 734 NBsUse= 733 1.00D-06 EigRej= 6.79D-07 NBFU= 733 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= 736 735 736 736 736 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2140.81066474839 -2140.81066474829 0.000000000099 -2140.81066474822 0.000000000075 -2140.81066475 3 2.134692210257e+03 -1.150150445058e+04 3.992981277496e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323445264 LenY= 11322863858 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13992 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= 135 IRICut= 337 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.41% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.96D-14 1.00D-09 XBig12= 3.07D+02 6.44D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.96D-14 1.00D-09 XBig12= 9.16D+01 1.75D+00. 135 vectors produced by pass 2 Test12= 6.96D-14 1.00D-09 XBig12= 8.72D-01 5.96D-02. 135 vectors produced by pass 3 Test12= 6.96D-14 1.00D-09 XBig12= 6.46D-03 4.89D-03. 135 vectors produced by pass 4 Test12= 6.96D-14 1.00D-09 XBig12= 2.30D-05 4.15D-04. 128 vectors produced by pass 5 Test12= 6.96D-14 1.00D-09 XBig12= 3.88D-08 1.12D-05. 66 vectors produced by pass 6 Test12= 6.96D-14 1.00D-09 XBig12= 5.46D-11 5.03D-07. 5 vectors produced by pass 7 Test12= 6.96D-14 1.00D-09 XBig12= 8.01D-14 2.21D-08. 1 vectors produced by pass 8 Test12= 6.96D-14 1.00D-09 XBig12= 1.19D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 875 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.116 -4.289 245.689 -20.592 -2.848 226.986 452.811 -25.372 407.074 -35.932 -12.697 352.649 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63821.700S Mon Sep 9 09:29:35 2024 -89.09062 -89.05242 -19.19049 -19.19029 -19.13926 -19.13873 -19.12662 -19.11790 -19.11669 -14.38689 -14.37114 -14.36185 -14.34455 -14.33932 -10.34524 -10.32316 -10.30921 -10.30742 -10.28305 -10.25395 -10.25028 -10.24413 -10.23995 -10.23355 -10.22573 -10.20833 -10.19816 -10.16924 -8.15181 -8.11683 -6.11504 -6.11380 -6.11288 -6.07922 -6.07917 -6.07738 -1.14868 -1.11887 -1.11346 -1.11226 -1.09531 -1.03805 -1.03619 -1.00764 -1.00282 -0.96517 -0.94093 -0.91996 -0.85717 -0.82594 -0.82221 -0.79860 -0.76409 -0.73763 -0.72381 -0.71185 -0.70041 -0.67854 -0.66395 -0.64996 -0.62617 -0.60492 -0.59910 -0.59191 -0.57630 -0.55632 -0.54682 -0.53866 -0.52957 -0.52221 -0.51680 -0.51440 -0.50920 -0.49826 -0.49627 -0.48640 -0.48592 -0.47820 -0.47224 -0.46397 -0.45964 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0.23390 0.23664 0.24055 0.24194 0.24533 0.24769 0.25037 0.25364 0.25715 0.26009 0.26139 0.26463 0.26569 0.26873 0.27143 0.27288 0.28031 0.28102 0.28330 0.28659 0.29121 0.29222 0.29304 0.29694 0.30035 0.30115 0.30327 0.30832 0.31168 0.31181 0.31566 0.32035 0.32196 0.32845 0.33105 0.33348 0.33604 0.33795 0.34432 0.34508 0.34833 0.35219 0.35269 0.35705 0.36078 0.36417 0.36540 0.37050 0.37217 0.37629 0.38030 0.38384 0.39162 0.39288 0.39606 0.40157 0.40804 0.41013 0.41549 0.41977 0.42216 0.42824 0.43187 0.43434 0.43820 0.44060 0.44289 0.44346 0.45293 0.45394 0.45956 0.46541 0.47101 0.47749 0.48109 0.48769 0.50128 0.50219 0.50670 0.51129 0.51516 0.52383 0.52862 0.53264 0.53675 0.54517 0.55019 0.55445 0.56129 0.56429 0.56904 0.57381 0.58173 0.58372 0.59234 0.59392 0.60990 0.61281 0.61472 0.61727 0.62368 0.62545 0.63306 0.63663 0.64623 0.64974 0.65221 0.65694 0.65875 0.66747 0.67279 0.67658 0.67916 0.68392 0.69531 0.70149 0.70437 0.70942 0.71929 0.72000 0.72599 0.72911 0.73269 0.73638 0.74655 0.74990 0.75717 0.76165 0.76776 0.77716 0.78451 0.79152 0.79506 0.80711 0.81206 0.81816 0.82425 0.84060 0.84273 0.84506 0.85418 0.86459 0.86888 0.88508 0.89022 0.89664 0.89990 0.90442 0.91153 0.91507 0.92070 0.92495 0.92906 0.94255 0.94711 0.94846 0.95765 0.95991 0.96778 0.97039 0.97562 0.98032 0.98601 0.99525 0.99874 1.00147 1.01406 1.01627 1.02209 1.02749 1.03749 1.04706 1.04888 1.05456 1.05867 1.06249 1.07109 1.07639 1.08389 1.08882 1.09724 1.10433 1.11322 1.12846 1.13128 1.13944 1.14707 1.15800 1.15992 1.16836 1.18411 1.18743 1.18928 1.19627 1.20114 1.20544 1.20662 1.21693 1.22501 1.22608 1.23264 1.24079 1.24692 1.25480 1.25934 1.26142 1.26942 1.27485 1.28049 1.28717 1.30128 1.30689 1.31062 1.32531 1.33101 1.33686 1.34232 1.34597 1.35798 1.37493 1.39007 1.40114 1.40962 1.42167 1.42948 1.44013 1.44238 1.46798 1.47176 1.48776 1.49414 1.51035 1.51450 1.51975 1.52438 1.52952 1.53743 1.54004 1.54852 1.55696 1.56669 1.57356 1.57799 1.58709 1.59165 1.59367 1.60487 1.61220 1.61637 1.62728 1.63331 1.64297 1.64965 1.65934 1.66228 1.67122 1.67569 1.68172 1.68444 1.68690 1.68928 1.70057 1.70398 1.71334 1.71863 1.72990 1.73750 1.75345 1.76235 1.76809 1.77209 1.78090 1.79284 1.79771 1.81230 1.81310 1.82331 1.83872 1.85366 1.85772 1.87644 1.88302 1.88854 1.89734 1.90305 1.90658 1.91118 1.91566 1.92474 1.93339 1.96477 1.96998 1.97735 1.98222 1.99058 1.99827 2.00769 2.02288 2.02471 2.03706 2.04997 2.06791 2.07818 2.08206 2.09276 2.10199 2.10504 2.11399 2.11437 2.13005 2.13721 2.14504 2.17013 2.17719 2.17984 2.18822 2.20040 2.20432 2.21066 2.22640 2.28599 2.29146 2.31666 2.32615 2.34489 2.34913 2.36269 2.36913 2.39343 2.41200 2.41542 2.42155 2.43429 2.45162 2.46408 2.46993 2.49290 2.49505 2.49874 2.50761 2.51416 2.52050 2.52452 2.52749 2.53504 2.54483 2.55491 2.57435 2.57606 2.59124 2.62229 2.62634 2.64938 2.65211 2.66124 2.66672 2.67835 2.68306 2.68704 2.69784 2.71373 2.72285 2.72662 2.73027 2.73565 2.74002 2.74490 2.75222 2.75873 2.76148 2.79639 2.80345 2.80744 2.81386 2.81877 2.82203 2.83205 2.83477 2.83860 2.84099 2.84697 2.84896 2.85816 2.86168 2.87103 2.88138 2.88357 2.88506 2.89414 2.90808 2.91550 2.93017 2.93405 2.94245 2.95286 2.95774 2.96350 2.97345 2.98996 2.99740 3.01206 3.01435 3.02554 3.02954 3.03093 3.05333 3.05841 3.06686 3.10319 3.11002 3.12125 3.13825 3.14432 3.18864 3.20317 3.20882 3.22174 3.22486 3.25632 3.26937 3.29304 3.31271 3.33669 3.35244 3.37027 3.37852 3.40132 3.40398 3.46106 3.48462 3.49867 3.51491 3.53520 3.54642 3.56085 3.58882 3.60875 3.62082 3.67822 3.69292 3.72304 3.75170 3.75910 3.76587 3.77602 3.79820 3.80237 3.80734 3.84099 3.87760 3.89424 3.91333 3.93436 3.94668 3.95952 3.98092 3.99380 4.01617 4.03359 4.05736 4.06175 4.17181 4.17235 4.27962 4.34080 4.37066 4.41508 4.49233 4.58037 4.68282 4.73371 4.95328 4.98218 4.99870 5.04315 5.05723 5.09374 5.10510 5.10982 5.11851 5.13118 5.14006 5.15960 5.17719 5.19505 5.19857 5.21945 5.25846 5.31769 5.32367 5.35125 5.37006 5.38594 5.75683 5.82154 5.83994 8.21090 8.23688 17.37624 17.38736 17.43008 17.48059 17.56507 17.59844 23.59259 23.71025 23.83874 23.87575 23.88330 23.88807 23.89537 23.90943 23.91346 23.96330 23.97706 24.01585 24.08346 24.10120 35.53338 35.59175 35.63436 35.67589 35.71612 49.89808 49.90512 49.93292 49.93580 49.95346 49.96347 50.02116 189.33652 189.36023 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 S S O O O O O O O N N N N N 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 0.447384 0.355701 -0.105013 -0.140933 -0.111070 0.002174 -0.223629 -0.187397 -0.172324 0.198496 -0.430623 -0.439153 -0.287466 -0.151382 -0.537324 -0.498519 -0.977905 0.744731 -0.520582 -0.281546 0.008089 0.284790 -0.255149 0.503759 0.406438 -0.613869 -0.236362 -0.225880 0.303105 0.211993 0.197429 0.199079 0.153687 0.169306 0.147985 0.417921 0.146985 0.345672 0.142897 0.171187 0.182403 0.166462 0.160446 0.162361 0.165650 -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 S O O O O O O O N N N N N C C C C C C C C C C C C C C 0.447384 0.355701 -0.105013 -0.140933 -0.111070 0.002174 -0.223629 -0.187397 -0.172324 0.198496 -0.012702 -0.093480 -0.287466 -0.151382 -0.537324 0.016579 -0.977905 0.942160 0.001490 -0.133562 0.155074 0.284790 -0.255149 0.503759 0.406438 -0.470972 0.283690 0.262577 0.00000 -2.95660784e+00 -1.71131200e+00 1.28659701e+00 3.35116158e+02 -4.28931929e+00 2.45688639e+02 -2.05920218e+01 -2.84831458e+00 2.26986231e+02 -1.5547 -0.0006 0.0010 0.0013 1.4466 2.0128 12.1757 19.6879 26.3576 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1635 19.6840 26.3552 52.8838 58.6260 71.1070 74.4303 89.7292 93.0551 104.5556 126.5342 128.5401 151.6199 173.8094 175.6873 181.0396 184.4754 208.4950 213.8595 223.2786 224.5591 229.1532 237.3160 250.9180 262.3570 267.3460 283.9722 328.4523 330.8666 334.0110 350.7013 371.0760 389.1584 425.1298 435.9854 466.8152 484.4646 503.8500 519.0774 534.8575 554.8551 585.4200 612.7609 622.5410 631.2025 647.6668 679.9778 690.3552 696.7353 706.2680 736.8507 757.4427 761.0966 770.9431 780.5778 797.0856 802.7529 827.2413 829.6249 880.3837 936.7156 982.0010 985.3266 996.2645 1008.9626 1021.8314 1027.7263 1042.5212 1065.2368 1072.0796 1076.0451 1076.5132 1106.2407 1117.0306 1118.2877 1154.3123 1159.2710 1164.3781 1171.9601 1188.8568 1218.0478 1222.7812 1249.9772 1254.6750 1259.0348 1288.1175 1304.4549 1324.3054 1326.7376 1337.6987 1372.7675 1406.5015 1419.5525 1426.1141 1444.8670 1460.7655 1468.3979 1480.3148 1486.0218 1486.5154 1493.0432 1494.9559 1497.0332 1502.8752 1508.7113 1528.5113 1535.4502 1592.3348 1603.8459 1604.4495 1640.0498 1761.9153 3042.2433 3042.8766 3045.6415 3080.2244 3105.0462 3116.1651 3122.3418 3138.1988 3151.7563 3155.5873 3158.9553 3167.5105 3190.5631 3202.4738 3241.0576 3270.3894 3616.1055 7.1846 5.2438 8.0896 5.7260 6.0212 5.4522 3.0197 3.6744 5.9364 7.4309 3.6422 6.7503 5.8891 7.0908 1.5200 2.4365 4.5038 2.7897 2.7038 1.3406 3.7228 6.8151 6.2752 4.6625 2.0329 5.5840 7.8374 5.5750 5.5905 5.1057 8.8748 5.0525 4.2693 8.6800 7.1362 7.7373 6.7884 6.1498 6.8549 4.4505 9.1682 8.5204 1.8616 2.0894 5.7685 7.1170 7.2943 3.4939 5.0717 8.3727 1.9778 4.7970 7.5762 4.7671 5.0635 2.6254 1.2201 1.3077 2.2866 3.6129 6.5655 1.9042 1.3714 6.4747 9.4738 1.3609 7.2689 8.5818 2.0274 3.6671 2.0294 1.8770 3.8132 3.9169 3.2840 1.8794 1.2705 2.1316 1.2674 1.6248 1.6277 2.4280 2.8066 2.3501 2.2962 2.1068 3.7802 7.8708 1.2924 14.9054 2.4225 2.4879 1.1993 2.5385 1.9243 1.9233 1.1049 1.6425 1.4308 1.0454 1.0335 1.0444 1.0604 1.0469 1.2480 2.5070 2.2494 5.0723 8.9323 6.4122 6.8072 7.3813 1.0365 1.0299 1.0306 1.0606 1.1019 1.1073 1.1081 1.1003 1.1060 1.1060 1.1055 1.0902 1.0905 1.0970 1.0941 1.0801 1.0770 0.0006 0.0012 0.0033 0.0094 0.0122 0.0162 0.0099 0.0174 0.0303 0.0479 0.0344 0.0657 0.0798 0.1262 0.0276 0.0470 0.0903 0.0715 0.0729 0.0394 0.1106 0.2109 0.2082 0.1730 0.0824 0.2352 0.3724 0.3544 0.3606 0.3356 0.6431 0.4099 0.3809 0.9243 0.7992 0.9934 0.9387 0.9198 1.0882 0.7501 1.6630 1.7205 0.4118 0.4771 1.3541 1.7589 1.9871 0.9811 1.4506 2.4607 0.6327 1.6215 2.5857 1.6694 1.8177 0.9828 0.4632 0.5273 0.9273 1.6499 3.3942 1.0819 0.7845 3.7864 5.6823 0.8372 4.5235 5.4954 1.3555 2.4833 1.3844 1.2816 2.7494 2.8796 2.4197 1.4754 1.0060 1.7027 1.0256 1.3531 1.4229 2.1389 2.5837 2.1797 2.1446 2.0596 3.7899 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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 rimsulfuron CONF19 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 32 32 16 16 16 16 16 16 16 14 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 2 2 2 2 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 762 A 734 A 734 1172 762 112 112 3233.0783945844 45 45 45 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 -0.0580965007 0.000000 3.620189 0.000000 1.462348 3.475099 0.000000 1.472189 5.012772 2.535026 0.000000 4.584596 1.454572 4.075579 5.931896 0.000000 3.155904 1.448452 2.920318 4.619464 2.538618 0.000000 4.356615 3.014016 5.093821 5.391512 4.351768 3.110219 0.000000 8.876415 5.452135 8.793331 10.090094 4.894460 6.654043 6.310803 0.000000 10.772792 7.987181 11.253975 11.768605 8.237765 8.894541 6.837415 4.676695 0.000000 4.141723 2.612436 4.552308 5.023179 3.063471 3.807343 3.502360 5.361283 7.419892 0.000000 4.892530 1.694421 5.037915 6.203072 2.481917 2.560490 2.300611 4.424960 6.377687 2.894297 0.000000 6.355993 3.918784 6.901714 7.433375 4.754254 4.545698 2.272307 4.642817 4.601654 3.985249 2.340052 0.000000 7.358995 4.125216 7.544156 8.553620 4.204758 5.186320 4.143530 2.302959 4.045318 4.120976 2.658569 2.340570 0.000000 8.538679 5.856723 9.046963 9.568427 6.324588 6.676286 4.539599 4.066165 2.306440 5.498621 4.217483 2.295332 2.381622 0.000000 1.843452 2.905324 2.672002 2.636349 3.826556 3.214245 3.608731 7.513675 9.355700 2.399834 3.927616 5.226557 6.043892 7.221017 0.000000 1.832966 3.832982 2.736244 2.673088 5.114923 2.926798 3.540056 9.027346 10.351147 4.830623 4.667485 5.768847 7.208188 8.052314 2.914158 0.000000 2.913899 1.848766 3.303957 3.979122 2.694580 2.720248 3.084525 6.124787 8.231390 1.322613 2.728239 4.239949 4.727956 6.132239 1.398024 3.616535 0.000000 2.748797 4.152284 3.739420 2.823561 4.947388 4.594604 4.411438 8.127234 9.669181 2.769004 4.950958 5.862729 6.705180 7.659359 1.395075 3.867783 2.380774 0.000000 2.759839 4.471984 2.998496 3.563506 5.601341 3.199015 4.544912 9.749007 11.273011 6.026290 5.394357 6.679047 8.017809 8.969318 4.185412 1.523502 4.746212 5.248145 0.000000 4.062974 4.552648 4.914042 4.203681 5.159557 5.336110 4.717714 7.536440 8.950846 2.388162 5.041462 5.665699 6.265896 7.132482 2.407566 5.060011 2.716588 1.389643 6.473967 0.000000 4.581301 3.895501 5.206467 5.103543 4.326598 4.971611 4.290135 6.163165 7.805401 1.333894 4.128980 4.761220 5.009647 6.047800 2.742170 5.422339 2.286520 2.388751 6.764827 1.391066 0.000000 5.024186 2.690699 5.526065 6.178785 3.770995 3.199913 1.216512 5.111329 5.945942 3.216661 1.381484 1.396254 2.945693 3.651210 4.040077 4.468266 3.104371 4.876516 5.366991 4.944101 4.180806 0.000000 7.394221 4.544102 7.803838 8.504241 5.002371 5.411204 3.595131 3.497223 3.490625 4.406726 2.907789 1.391546 1.332454 1.332160 6.110708 6.997400 4.948463 6.686932 7.880907 6.271549 5.151454 2.536774 0.000000 8.564741 5.258599 8.677114 9.745248 5.063472 6.387448 5.471988 1.333292 3.573880 5.068508 3.923450 3.549673 1.339678 2.732940 7.178203 8.514714 5.831235 7.754866 9.312134 7.166585 5.831119 4.281728 2.274202 0.000000 9.584215 6.683718 9.994576 10.636620 6.902539 7.627376 5.767333 3.581505 1.337085 6.228286 5.090265 3.508905 2.708318 1.337181 8.182419 9.227995 7.004186 8.585621 10.128223 7.930112 6.736858 4.780613 2.257818 2.355824 0.000000 9.665591 6.497288 9.896674 10.785472 6.419097 7.572762 6.233081 2.344425 2.335238 6.102820 5.042161 4.070415 2.390744 2.405975 8.229990 9.507110 6.939849 8.690856 10.355761 8.001630 6.694673 5.109744 2.679340 1.390542 1.395354 0.000000 7.982817 4.523863 7.720486 9.239443 3.698784 5.740200 6.032694 1.444429 5.947565 4.749858 3.877700 4.825892 2.670954 4.914893 6.738470 8.288557 5.350223 7.470969 8.917753 7.028176 5.704160 4.888404 4.003236 2.386398 4.740238 3.664756 0.000000 10.991050 8.517042 11.620570 11.900748 8.983285 9.285456 6.867111 5.949627 1.439009 7.927331 6.878564 4.780266 4.904136 2.674288 9.644734 10.396752 8.655568 9.895712 11.342078 9.230491 8.228679 6.174576 4.006099 4.739757 2.384466 3.656024 7.121987 0.000000 2.392872 3.148047 3.204653 3.447545 4.546249 2.361191 2.478683 8.098850 9.289832 4.227731 3.702697 4.697160 6.197886 6.986794 2.791598 1.088655 3.106721 3.848563 2.181315 4.830393 4.949488 3.404040 5.938179 7.519322 8.169369 8.476725 7.448775 9.344059 0.000000 2.339828 4.731558 3.525539 2.582960 6.050764 3.956778 3.908397 9.735300 10.684366 5.309464 5.408978 6.173502 7.816385 8.410820 3.310346 1.090831 4.213405 3.913192 2.195914 5.112210 5.677723 4.983847 7.463206 9.131061 9.635509 10.031849 9.088497 10.605283 1.785886 0.000000 2.800463 5.036433 3.916493 2.299104 5.867013 5.262374 5.136241 9.209531 10.621444 3.852157 5.908206 6.764426 7.750016 8.602706 2.137618 3.962233 3.364372 1.083351 5.296485 2.164686 3.386735 5.757463 7.667343 8.820362 9.571702 9.733291 8.540958 10.768026 4.200977 3.783711 0.000000 2.953211 3.958538 2.694032 4.033162 4.917234 2.584236 4.639287 9.222686 11.122253 5.872649 5.012980 6.588449 7.655957 8.841994 4.259193 2.157759 4.581687 5.486486 1.089221 6.646413 6.766471 5.245279 7.677707 8.902220 9.923299 10.022565 8.298639 11.314424 2.515318 3.086330 5.683718 0.000000 3.724499 5.015408 4.063122 4.461006 6.218987 3.698759 4.572143 10.033398 11.205325 6.637810 5.652729 6.661427 8.184761 8.918352 4.970278 2.138245 5.421781 6.003174 1.092783 7.165048 7.400932 5.453432 7.916908 9.496495 10.121703 10.456080 9.305232 11.172073 2.503277 2.546734 6.068596 1.774204 0.000000 2.974613 5.330382 3.133463 3.396488 6.364559 4.106730 5.537960 10.705078 12.311425 6.736117 6.388626 7.711120 9.026330 10.005673 4.669887 2.179075 5.436759 5.591163 1.091756 6.909866 7.365111 6.388681 8.913529 10.311431 11.164373 11.376375 9.818134 12.371906 3.092327 2.534397 5.446363 1.776332 1.771274 0.000000 4.903529 5.631331 5.810798 4.777058 6.194335 6.407280 5.605546 8.254644 9.412728 3.361381 6.047350 6.452710 7.055675 7.739039 3.396643 5.911550 3.798963 2.156672 7.352221 1.082894 2.154792 5.860725 7.003712 7.871309 8.486970 8.599276 7.836687 9.637773 5.749413 5.819195 2.515341 7.602223 8.031424 7.713138 0.000000 5.731696 2.329370 5.787852 7.021907 2.547580 3.414950 3.158469 3.398255 5.777854 3.065921 1.029436 2.448102 1.817924 3.798273 4.601915 5.660564 3.270783 5.509685 6.386100 5.378105 4.263556 2.045446 2.473405 2.980547 4.450446 4.194280 2.897335 6.462716 4.715120 6.396187 6.531243 5.946398 6.664057 7.364431 6.332648 0.000000 5.665837 4.656875 6.250294 6.156570 4.909476 5.852490 4.948022 5.851075 7.351856 2.057928 4.634627 4.965111 4.925483 5.844113 3.826273 6.463154 3.248240 3.386208 7.807607 2.164226 1.084983 4.668701 5.099749 5.539338 6.365278 6.273205 5.569704 7.836689 5.927915 6.696970 4.308858 7.787923 8.405926 8.435882 2.507852 4.552808 0.000000 6.700557 4.699436 7.407911 7.659194 5.664240 5.167783 2.424512 5.493335 4.599631 4.607086 3.226386 1.010844 3.219995 2.396806 5.631965 5.941642 4.829885 6.144948 6.895063 5.956329 5.201480 2.024319 2.035995 4.307065 3.727870 4.574750 5.791713 4.468119 4.887425 6.186532 6.957041 6.947786 6.767139 7.911326 6.651305 3.447851 5.392554 0.000000 10.636098 7.416415 10.815857 11.753226 7.200040 8.529813 7.304332 2.621686 2.600677 6.964308 6.028516 5.149097 3.372502 3.382577 9.168270 10.542908 7.860230 9.592346 11.380700 8.833639 7.499809 6.172445 3.758140 2.168227 2.171550 1.078820 4.060970 4.035976 9.522209 11.081924 10.643489 11.012825 11.498379 12.395737 9.382204 5.128396 6.984766 5.632540 0.000000 7.693359 4.106434 7.357588 9.035822 3.328377 5.142533 5.680684 2.096863 6.200445 4.923771 3.444113 4.607437 2.683644 4.963236 6.646270 7.841694 5.273041 7.548128 8.321469 7.293343 6.041456 4.549893 3.947865 2.719351 4.954423 4.027035 1.091282 7.285384 6.992322 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8.723106 5.539771 4.496183 8.158405 8.135798 8.709609 1.790829 1.790875 0.000000 C14H17N5O7S2 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 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3933,-.298,.0762;1.1843,1.1697,-.7323;4.6443,1.0502,-.4314;5.4165,-.9656,.8977;.863,2.5694,-.5014;2.0781,.7529,-1.7932;.4115,-1.7352,-.9534;-3.9794,2.6467,.2061;-6.3224,-1.4007,.1836;.6825,.488,1.7392;-.3276,.4433,-.9728;-1.8192,-1.3473,-.7619;-2.8899,.6834,-.3059;-4.0673,-1.3868,-.3003;2.9053,-.2072,1.1606;3.9265,-1.4545,-1.2671;1.6796,.4013,.8746;3.0584,-.7517,2.4359;4.6034,-1.0504,-2.5708;2.0166,-.6628,3.3513;.8427,-.0281,2.9587;-.4951,-.926,-.8991;-2.9746,-.6389,-.446;-4.0161,1.3253,.0326;-5.1814,-.7221,.0239;-5.2237,.6598,.2122;-2.7183,3.328,.0273;-6.3027,-2.8262,-.0119;2.8408,-1.4363,-1.345;4.2583,-2.4237,-.8924;3.9981,-1.2281,2.688;4.2884,-.05,-2.8647;4.3053,-1.7565,-3.3497;5.6916,-1.0712,-2.486;2.1134,-1.0776,4.3469;-1.1383,1.0025,-.6732;.0001,.0699,3.6352;-1.9268,-2.3522,-.7807;-6.1324,1.1761,.4799;-2.3626,3.2218,-.9989;-1.9641,2.9458,.717;-2.9321,4.372,.2426;-5.6254,-3.3048,.6976;-5.9931,-3.0729,-1.0289;-7.3274,-3.1468,.1634; 0.3234501 0.0827430 0.0803538 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= 734 RedAO= T EigKep= 1.14D-06 NBF= 734 NBsUse= 733 1.00D-06 EigRej= 6.79D-07 NBFU= 733 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= 736 735 736 736 736 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2140.81066474829 -2140.81066474801 0.000000000277 -2140.81066475 2 2.134692210268e+03 -1.150150445066e+04 3.992981277562e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323445264 LenY= 11322863858 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. PT635.300S Mon Sep 9 09:30:55 2024 -89.09062 -89.05242 -19.19049 -19.19029 -19.13926 -19.13873 -19.12662 -19.11790 -19.11669 -14.38689 -14.37114 -14.36185 -14.34455 -14.33932 -10.34524 -10.32316 -10.30921 -10.30742 -10.28305 -10.25395 -10.25028 -10.24413 -10.23995 -10.23355 -10.22573 -10.20833 -10.19816 -10.16924 -8.15181 -8.11683 -6.11504 -6.11380 -6.11288 -6.07922 -6.07917 -6.07738 -1.14868 -1.11887 -1.11346 -1.11226 -1.09531 -1.03805 -1.03619 -1.00764 -1.00282 -0.96517 -0.94093 -0.91996 -0.85717 -0.82594 -0.82221 -0.79860 -0.76409 -0.73763 -0.72381 -0.71185 -0.70041 -0.67854 -0.66395 -0.64996 -0.62617 -0.60492 -0.59910 -0.59191 -0.57630 -0.55632 -0.54682 -0.53866 -0.52957 -0.52221 -0.51680 -0.51440 -0.50920 -0.49826 -0.49627 -0.48640 -0.48592 -0.47820 -0.47224 -0.46397 -0.45964 -0.45627 -0.44919 -0.44608 -0.44038 -0.43942 -0.43793 -0.40669 -0.39293 -0.39006 -0.38943 -0.38589 -0.38078 -0.37519 -0.36663 -0.36092 -0.35576 -0.35340 -0.33985 -0.33648 -0.33335 -0.32733 -0.32336 -0.31552 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0.92495 0.92906 0.94255 0.94711 0.94846 0.95765 0.95991 0.96778 0.97039 0.97562 0.98032 0.98601 0.99525 0.99874 1.00147 1.01406 1.01627 1.02209 1.02749 1.03749 1.04706 1.04888 1.05456 1.05867 1.06249 1.07109 1.07639 1.08389 1.08882 1.09724 1.10433 1.11322 1.12846 1.13128 1.13944 1.14707 1.15800 1.15992 1.16836 1.18411 1.18743 1.18928 1.19627 1.20114 1.20544 1.20662 1.21693 1.22501 1.22608 1.23264 1.24079 1.24692 1.25480 1.25934 1.26142 1.26942 1.27485 1.28049 1.28717 1.30128 1.30689 1.31062 1.32531 1.33101 1.33686 1.34232 1.34597 1.35798 1.37493 1.39007 1.40114 1.40962 1.42167 1.42948 1.44013 1.44238 1.46798 1.47176 1.48776 1.49414 1.51035 1.51450 1.51975 1.52438 1.52952 1.53743 1.54004 1.54852 1.55696 1.56669 1.57356 1.57799 1.58709 1.59165 1.59367 1.60487 1.61220 1.61637 1.62728 1.63331 1.64297 1.64965 1.65934 1.66228 1.67122 1.67569 1.68172 1.68444 1.68690 1.68928 1.70057 1.70398 1.71334 1.71863 1.72990 1.73750 1.75345 1.76235 1.76809 1.77209 1.78090 1.79284 1.79771 1.81230 1.81310 1.82331 1.83872 1.85366 1.85772 1.87644 1.88302 1.88854 1.89734 1.90305 1.90658 1.91118 1.91566 1.92474 1.93339 1.96477 1.96998 1.97735 1.98222 1.99058 1.99827 2.00769 2.02288 2.02471 2.03706 2.04997 2.06791 2.07818 2.08206 2.09276 2.10199 2.10504 2.11399 2.11437 2.13005 2.13721 2.14504 2.17013 2.17719 2.17984 2.18822 2.20040 2.20432 2.21066 2.22640 2.28599 2.29146 2.31666 2.32615 2.34489 2.34913 2.36269 2.36913 2.39343 2.41200 2.41542 2.42155 2.43429 2.45162 2.46408 2.46993 2.49290 2.49505 2.49874 2.50761 2.51416 2.52050 2.52452 2.52749 2.53504 2.54483 2.55491 2.57435 2.57606 2.59124 2.62229 2.62634 2.64938 2.65211 2.66124 2.66672 2.67835 2.68306 2.68704 2.69784 2.71373 2.72285 2.72662 2.73027 2.73565 2.74002 2.74490 2.75222 2.75873 2.76148 2.79639 2.80345 2.80744 2.81386 2.81877 2.82203 2.83205 2.83477 2.83860 2.84099 2.84697 2.84896 2.85816 2.86168 2.87103 2.88138 2.88357 2.88506 2.89414 2.90808 2.91550 2.93017 2.93405 2.94245 2.95286 2.95774 2.96350 2.97345 2.98996 2.99740 3.01206 3.01435 3.02554 3.02954 3.03093 3.05333 3.05841 3.06686 3.10319 3.11002 3.12125 3.13825 3.14432 3.18864 3.20317 3.20882 3.22174 3.22486 3.25632 3.26937 3.29304 3.31271 3.33669 3.35244 3.37027 3.37852 3.40132 3.40398 3.46106 3.48462 3.49867 3.51491 3.53520 3.54642 3.56085 3.58882 3.60875 3.62082 3.67822 3.69292 3.72304 3.75170 3.75910 3.76587 3.77602 3.79820 3.80237 3.80734 3.84099 3.87760 3.89424 3.91333 3.93436 3.94668 3.95952 3.98092 3.99380 4.01617 4.03359 4.05736 4.06175 4.17181 4.17235 4.27962 4.34080 4.37066 4.41508 4.49233 4.58037 4.68282 4.73371 4.95328 4.98218 4.99870 5.04315 5.05723 5.09374 5.10510 5.10982 5.11851 5.13118 5.14006 5.15960 5.17719 5.19505 5.19857 5.21945 5.25846 5.31769 5.32367 5.35125 5.37006 5.38594 5.75683 5.82154 5.83994 8.21090 8.23688 17.37624 17.38736 17.43008 17.48059 17.56507 17.59844 23.59259 23.71025 23.83874 23.87575 23.88330 23.88807 23.89537 23.90943 23.91346 23.96330 23.97706 24.01585 24.08346 24.10120 35.53338 35.59175 35.63436 35.67589 35.71612 49.89808 49.90512 49.93292 49.93580 49.95346 49.96347 50.02116 189.33652 189.36023 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 S S O O O O O O O N N N N N 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 0.447384 0.355701 -0.105013 -0.140933 -0.111070 0.002174 -0.223629 -0.187397 -0.172324 0.198496 -0.430623 -0.439153 -0.287466 -0.151382 -0.537324 -0.498519 -0.977905 0.744731 -0.520582 -0.281546 0.008089 0.284790 -0.255149 0.503759 0.406438 -0.613869 -0.236362 -0.225880 0.303105 0.211993 0.197429 0.199079 0.153687 0.169306 0.147985 0.417921 0.146985 0.345672 0.142897 0.171187 0.182403 0.166462 0.160446 0.162361 0.165650 -0.00000 -7.5149 -4.3497 3.2702 9.2784 -193.0308 -173.9620 -164.0906 -2.8027 2.9132 1.4533 -16.0030 3.0658 12.9372 -2.8027 2.9132 1.4533 -251.7618 -11.3883 44.7452 -71.6001 -99.7836 -38.7908 29.0060 -17.0263 -3.8325 11.7095 -14328.0906 -2233.5866 -1787.3743 385.9329 -230.0116 72.5697 10.2729 59.0266 -48.7878 -2422.2208 -2523.9802 -723.3959 85.3283 -1.6921 -46.5615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction rimsulfuron CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2140.8106647 RMSD=8.581e-10 Dipole=2.5912019,1.2260951,2.2600473 Quadrupole=-8.9215721,2.7236032,6.1979688,0.3276852,-8.0911135,-1.2442124 PG=C01 [X(C14H17N5O7S2)] 0 -4.1306742234 0.8689910063 -1.1995205265 0 -0.9912972104 -0.9338002755 -1.1944094683 0 -4.3520220193 -0.397056372 -1.8970805106 0 -5.2805624941 1.6013518943 -0.6438711326 0 -0.8963855423 -2.3758293089 -1.0291088377 0 -1.4793619761 -0.3327600388 -2.4185647115 0 0.0998867226 1.8575671278 -0.8752240838 0 3.477862334 -3.1180859283 1.0374696157 0 6.1139853028 0.5899466848 2.1204387907 0 -1.1876156675 -0.4982703474 1.3739743762 0 0.5880574842 -0.3903993161 -0.909072837 0 2.1198307392 1.1766236913 -0.0881268574 0 2.7949542504 -1.0009083391 0.4418056939 0 4.118227455 0.8972141421 1.0058981748 0 -3.0531866119 0.5131405035 0.2533067221 0 -3.1689456053 2.0488941224 -2.2206327966 0 -1.8657117337 -0.2244409877 0.2719273671 0 -3.5260096111 0.9809650773 1.4796073821 0 -3.4609130175 1.8274687726 -3.6994103749 0 -2.820986124 0.6958030115 2.6426771017 0 -1.65339623 -0.0536593319 2.5421536279 0 0.8624902418 0.9378147244 -0.6463306044 0 3.0501049333 0.3065356102 0.4721729935 0 3.697409289 -1.8030834095 1.0221732955 0 5.0112341173 0.075001305 1.5667529463 0 4.8561387052 -1.3109441155 1.6127264593 0 2.2666293778 -3.6190641121 0.4305841949 0 6.2970956203 2.016651411 2.0788420277 0 -2.1173929228 1.8983638351 -1.9824179141 0 -3.4987461062 3.0234448556 -1.8581473707 0 -4.4452708181 1.553926128 1.4976049313 0 -3.1744901127 0.8184811402 -3.9931948757 0 -2.873757919 2.5433508605 -4.2798727108 0 -4.5166802546 1.9804115022 -3.9315645158 0 -3.1695530072 1.0479581113 3.6055620004 0 1.2112707185 -1.0679237006 -0.44830738 0 -1.0665942177 -0.305625736 3.419288452 0 2.3284788244 2.1585107615 0.0309048209 0 5.5860925775 -1.9562030353 2.0760421671 0 2.2474453071 -3.3961613688 -0.6375180118 0 1.3827039441 -3.193896884 0.908678098 0 2.3000753315 -4.6944495093 0.5873886667 0 5.4899377174 2.5259846868 2.6081913575 0 6.3330738802 2.3721539305 1.0476776011 0 7.2488966584 2.1911803599 2.5759943006 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C14H17N5O7S2)] 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 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1307,.869,-1.1995;-.9913,-.9338,-1.1944;-4.352,-.3971,-1.8971;-5.2806,1.6014,-.6439;-.8964,-2.3758,-1.0291;-1.4794,-.3328,-2.4186;.0999,1.8576,-.8752;3.4779,-3.1181,1.0375;6.114,.5899,2.1204;-1.1876,-.4983,1.374;.5881,-.3904,-.9091;2.1198,1.1766,-.0881;2.795,-1.0009,.4418;4.1182,.8972,1.0059;-3.0532,.5131,.2533;-3.1689,2.0489,-2.2206;-1.8657,-.2244,.2719;-3.526,.981,1.4796;-3.4609,1.8275,-3.6994;-2.821,.6958,2.6427;-1.6534,-.0537,2.5422;.8625,.9378,-.6463;3.0501,.3065,.4722;3.6974,-1.8031,1.0222;5.0112,.075,1.5668;4.8561,-1.3109,1.6127;2.2666,-3.6191,.4306;6.2971,2.0167,2.0788;-2.1174,1.8984,-1.9824;-3.4987,3.0234,-1.8581;-4.4453,1.5539,1.4976;-3.1745,.8185,-3.9932;-2.8738,2.5434,-4.2799;-4.5167,1.9804,-3.9316;-3.1696,1.048,3.6056;1.2113,-1.0679,-.4483;-1.0666,-.3056,3.4193;2.3285,2.1585,.0309;5.5861,-1.9562,2.076;2.2474,-3.3962,-.6375;1.3827,-3.1939,.9087;2.3001,-4.6944,.5874;5.4899,2.526,2.6082;6.3331,2.3722,1.0477;7.2489,2.1912,2.576; 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 rimsulfuron CONF19 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 32 32 16 16 16 16 16 16 16 14 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 2 2 2 2 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 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8.723106 5.539771 4.496183 8.158405 8.135798 8.709609 1.790829 1.790875 0.000000 C14H17N5O7S2 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 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3933,-.298,.0762;1.1843,1.1697,-.7323;4.6443,1.0502,-.4314;5.4165,-.9656,.8977;.863,2.5694,-.5014;2.0781,.7529,-1.7932;.4115,-1.7352,-.9534;-3.9794,2.6467,.2061;-6.3224,-1.4007,.1836;.6825,.488,1.7392;-.3276,.4433,-.9728;-1.8192,-1.3473,-.7619;-2.8899,.6834,-.3059;-4.0673,-1.3868,-.3003;2.9053,-.2072,1.1606;3.9265,-1.4545,-1.2671;1.6796,.4013,.8746;3.0584,-.7517,2.4359;4.6034,-1.0504,-2.5708;2.0166,-.6628,3.3513;.8427,-.0281,2.9587;-.4951,-.926,-.8991;-2.9746,-.6389,-.446;-4.0161,1.3253,.0326;-5.1814,-.7221,.0239;-5.2237,.6598,.2122;-2.7183,3.328,.0273;-6.3027,-2.8262,-.0119;2.8408,-1.4363,-1.345;4.2583,-2.4237,-.8924;3.9981,-1.2281,2.688;4.2884,-.05,-2.8647;4.3053,-1.7565,-3.3497;5.6916,-1.0712,-2.486;2.1134,-1.0776,4.3469;-1.1383,1.0025,-.6732;.0001,.0699,3.6352;-1.9268,-2.3522,-.7807;-6.1324,1.1761,.4799;-2.3626,3.2218,-.9989;-1.9641,2.9458,.717;-2.9321,4.372,.2426;-5.6254,-3.3048,.6976;-5.9931,-3.0729,-1.0289;-7.3274,-3.1468,.1634; 0.3234501 0.0827430 0.0803538 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= 734 RedAO= T EigKep= 1.14D-06 NBF= 734 NBsUse= 733 1.00D-06 EigRej= 6.79D-07 NBFU= 733 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= 736 735 736 736 736 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2140.81066474828 -2140.81066474812 0.000000000162 -2140.81066475 2 2.134692210268e+03 -1.150150445066e+04 3.992981277562e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323445264 LenY= 11322863858 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 4.3270 286.54 0.0167 0.000 112 113 0.70460 -2140.65165207 2 Singlet-A 4.5539 272.26 0.0001 0.000 112 114 0.70464 3 Singlet-A 4.6077 269.08 0.0005 0.000 105 113 -0.13515 106 113 -0.17148 110 113 0.17442 111 113 0.62954 4 Singlet-A 4.8082 257.86 0.0038 0.000 105 114 -0.12446 106 114 -0.15429 110 114 0.13986 111 114 0.64467 5 Singlet-A 4.9909 248.42 0.0150 0.000 106 113 -0.16883 107 113 0.13943 107 114 0.10301 110 113 0.59156 111 113 -0.24432 6 Singlet-A 5.1486 240.81 0.1666 0.000 106 113 0.12230 109 113 0.21501 109 115 -0.11054 110 113 0.11454 112 115 0.55834 112 116 0.26033 7 Singlet-A 5.1821 239.25 0.0316 0.000 105 113 0.28460 106 113 0.38720 107 113 -0.18059 108 113 0.28512 110 113 0.22878 111 113 0.16369 112 115 -0.19735 8 Singlet-A 5.2073 238.10 0.0026 0.000 105 114 -0.14684 106 114 -0.12745 107 114 0.14345 110 114 0.59807 111 114 -0.21582 9 Singlet-A 5.2723 235.16 0.0410 0.000 105 113 0.15735 106 113 -0.25670 107 113 0.21647 108 113 0.39476 108 115 -0.17350 110 113 -0.12126 112 115 -0.13673 112 116 0.33202 10 Singlet-A 5.2888 234.43 0.0791 0.000 104 113 -0.13026 105 113 -0.21360 107 113 -0.31654 108 113 -0.11581 109 113 -0.24923 109 115 -0.12692 112 115 -0.11520 112 116 0.39212 PT31321.300S Mon Sep 9 10:37:22 2024 -89.09062 -89.05242 -19.19049 -19.19029 -19.13926 -19.13873 -19.12662 -19.11790 -19.11669 -14.38689 -14.37114 -14.36185 -14.34455 -14.33932 -10.34524 -10.32316 -10.30921 -10.30742 -10.28305 -10.25395 -10.25028 -10.24413 -10.23995 -10.23355 -10.22573 -10.20833 -10.19816 -10.16924 -8.15181 -8.11683 -6.11504 -6.11380 -6.11288 -6.07922 -6.07917 -6.07738 -1.14868 -1.11887 -1.11346 -1.11226 -1.09531 -1.03805 -1.03619 -1.00764 -1.00282 -0.96517 -0.94093 -0.91996 -0.85717 -0.82594 -0.82221 -0.79860 -0.76409 -0.73763 -0.72381 -0.71185 -0.70041 -0.67854 -0.66395 -0.64996 -0.62617 -0.60492 -0.59910 -0.59191 -0.57630 -0.55632 -0.54682 -0.53866 -0.52957 -0.52221 -0.51680 -0.51440 -0.50920 -0.49826 -0.49627 -0.48640 -0.48592 -0.47820 -0.47224 -0.46397 -0.45964 -0.45627 -0.44919 -0.44608 -0.44038 -0.43942 -0.43793 -0.40669 -0.39293 -0.39006 -0.38943 -0.38589 -0.38078 -0.37519 -0.36663 -0.36092 -0.35576 -0.35340 -0.33985 -0.33648 -0.33335 -0.32733 -0.32336 -0.31552 -0.31272 -0.31177 -0.30816 -0.30523 -0.30348 -0.29931 -0.29372 -0.26167 -0.08536 -0.07795 -0.05391 -0.03994 -0.01772 -0.00665 0.00029 0.00285 0.00720 0.01212 0.01418 0.01876 0.01992 0.02765 0.02894 0.03331 0.03537 0.03693 0.04209 0.04447 0.04836 0.04945 0.05089 0.05315 0.05845 0.06043 0.06168 0.06668 0.06782 0.07113 0.07351 0.07689 0.08020 0.08396 0.08608 0.09135 0.09303 0.09607 0.09711 0.10106 0.10421 0.10520 0.10556 0.11128 0.11335 0.11826 0.12148 0.12288 0.12895 0.12963 0.13143 0.13446 0.13655 0.13717 0.14019 0.14079 0.14353 0.14490 0.14690 0.15246 0.15483 0.15523 0.15830 0.16225 0.16678 0.17043 0.17413 0.17585 0.17750 0.18311 0.18408 0.18488 0.18919 0.19186 0.19341 0.19443 0.19825 0.20151 0.20534 0.20868 0.21069 0.21444 0.21685 0.22087 0.22290 0.22587 0.22815 0.22836 0.23239 0.23390 0.23664 0.24055 0.24194 0.24533 0.24769 0.25037 0.25364 0.25715 0.26009 0.26139 0.26463 0.26569 0.26873 0.27143 0.27288 0.28031 0.28102 0.28330 0.28659 0.29121 0.29222 0.29304 0.29694 0.30035 0.30115 0.30327 0.30832 0.31168 0.31181 0.31566 0.32035 0.32196 0.32845 0.33105 0.33348 0.33604 0.33795 0.34432 0.34508 0.34833 0.35219 0.35269 0.35705 0.36078 0.36417 0.36540 0.37050 0.37217 0.37629 0.38030 0.38384 0.39162 0.39288 0.39606 0.40157 0.40804 0.41013 0.41549 0.41977 0.42216 0.42824 0.43187 0.43434 0.43820 0.44060 0.44289 0.44346 0.45293 0.45394 0.45956 0.46541 0.47101 0.47749 0.48109 0.48769 0.50128 0.50219 0.50670 0.51129 0.51516 0.52383 0.52862 0.53264 0.53675 0.54517 0.55019 0.55445 0.56129 0.56429 0.56904 0.57381 0.58173 0.58372 0.59234 0.59392 0.60990 0.61281 0.61472 0.61727 0.62368 0.62545 0.63306 0.63663 0.64623 0.64974 0.65221 0.65694 0.65875 0.66747 0.67279 0.67658 0.67916 0.68392 0.69531 0.70149 0.70437 0.70942 0.71929 0.72000 0.72599 0.72911 0.73269 0.73638 0.74655 0.74990 0.75717 0.76165 0.76776 0.77716 0.78451 0.79152 0.79506 0.80711 0.81206 0.81816 0.82425 0.84060 0.84273 0.84506 0.85418 0.86459 0.86888 0.88508 0.89022 0.89664 0.89990 0.90442 0.91153 0.91507 0.92070 0.92495 0.92906 0.94255 0.94711 0.94846 0.95765 0.95991 0.96778 0.97039 0.97562 0.98032 0.98601 0.99525 0.99874 1.00147 1.01406 1.01627 1.02209 1.02749 1.03749 1.04706 1.04888 1.05456 1.05867 1.06249 1.07109 1.07639 1.08389 1.08882 1.09724 1.10433 1.11322 1.12846 1.13128 1.13944 1.14707 1.15800 1.15992 1.16836 1.18411 1.18743 1.18928 1.19627 1.20114 1.20544 1.20662 1.21693 1.22501 1.22608 1.23264 1.24079 1.24692 1.25480 1.25934 1.26142 1.26942 1.27485 1.28049 1.28717 1.30128 1.30689 1.31062 1.32531 1.33101 1.33686 1.34232 1.34597 1.35798 1.37493 1.39007 1.40114 1.40962 1.42167 1.42948 1.44013 1.44238 1.46798 1.47176 1.48776 1.49414 1.51035 1.51450 1.51975 1.52438 1.52952 1.53743 1.54004 1.54852 1.55696 1.56669 1.57356 1.57799 1.58709 1.59165 1.59367 1.60487 1.61220 1.61637 1.62728 1.63331 1.64297 1.64965 1.65934 1.66228 1.67122 1.67569 1.68172 1.68444 1.68690 1.68928 1.70057 1.70398 1.71334 1.71863 1.72990 1.73750 1.75345 1.76235 1.76809 1.77209 1.78090 1.79284 1.79771 1.81230 1.81310 1.82331 1.83872 1.85366 1.85772 1.87644 1.88302 1.88854 1.89734 1.90305 1.90658 1.91118 1.91566 1.92474 1.93339 1.96477 1.96998 1.97735 1.98222 1.99058 1.99827 2.00769 2.02288 2.02471 2.03706 2.04997 2.06791 2.07818 2.08206 2.09276 2.10199 2.10504 2.11399 2.11437 2.13005 2.13721 2.14504 2.17013 2.17719 2.17984 2.18822 2.20040 2.20432 2.21066 2.22640 2.28599 2.29146 2.31666 2.32615 2.34489 2.34913 2.36269 2.36913 2.39343 2.41200 2.41542 2.42155 2.43429 2.45162 2.46408 2.46993 2.49290 2.49505 2.49874 2.50761 2.51416 2.52050 2.52452 2.52749 2.53504 2.54483 2.55491 2.57435 2.57606 2.59124 2.62229 2.62634 2.64938 2.65211 2.66124 2.66672 2.67835 2.68306 2.68704 2.69784 2.71373 2.72285 2.72662 2.73027 2.73565 2.74002 2.74490 2.75222 2.75873 2.76148 2.79639 2.80345 2.80744 2.81386 2.81877 2.82203 2.83205 2.83477 2.83860 2.84099 2.84697 2.84896 2.85816 2.86168 2.87103 2.88138 2.88357 2.88506 2.89414 2.90808 2.91550 2.93017 2.93405 2.94245 2.95286 2.95774 2.96350 2.97345 2.98996 2.99740 3.01206 3.01435 3.02554 3.02954 3.03093 3.05333 3.05841 3.06686 3.10319 3.11002 3.12125 3.13825 3.14432 3.18864 3.20317 3.20882 3.22174 3.22486 3.25632 3.26937 3.29304 3.31271 3.33669 3.35244 3.37027 3.37852 3.40132 3.40398 3.46106 3.48462 3.49867 3.51491 3.53520 3.54642 3.56085 3.58882 3.60875 3.62082 3.67822 3.69292 3.72304 3.75170 3.75910 3.76587 3.77602 3.79820 3.80237 3.80734 3.84099 3.87760 3.89424 3.91333 3.93436 3.94668 3.95952 3.98092 3.99380 4.01617 4.03359 4.05736 4.06175 4.17181 4.17235 4.27962 4.34080 4.37066 4.41508 4.49233 4.58037 4.68282 4.73371 4.95328 4.98218 4.99870 5.04315 5.05723 5.09374 5.10510 5.10982 5.11851 5.13118 5.14006 5.15960 5.17719 5.19505 5.19857 5.21945 5.25846 5.31769 5.32367 5.35125 5.37006 5.38594 5.75683 5.82154 5.83994 8.21090 8.23688 17.37624 17.38736 17.43008 17.48059 17.56507 17.59844 23.59259 23.71025 23.83874 23.87575 23.88330 23.88807 23.89537 23.90943 23.91346 23.96330 23.97706 24.01585 24.08346 24.10120 35.53338 35.59175 35.63436 35.67589 35.71612 49.89808 49.90512 49.93292 49.93580 49.95346 49.96347 50.02116 189.33652 189.36023 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 S S O O O O O O O N N N N N 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 0.447384 0.355701 -0.105013 -0.140933 -0.111070 0.002174 -0.223629 -0.187397 -0.172324 0.198496 -0.430623 -0.439153 -0.287466 -0.151382 -0.537324 -0.498519 -0.977905 0.744731 -0.520582 -0.281546 0.008089 0.284790 -0.255149 0.503759 0.406438 -0.613869 -0.236362 -0.225880 0.303105 0.211993 0.197429 0.199079 0.153687 0.169306 0.147985 0.417921 0.146985 0.345672 0.142897 0.171187 0.182403 0.166462 0.160446 0.162361 0.165650 -0.00000 -7.5149 -4.3497 3.2702 9.2784 -193.0308 -173.9620 -164.0906 -2.8027 2.9132 1.4533 -16.0030 3.0658 12.9372 -2.8027 2.9132 1.4533 -251.7618 -11.3883 44.7452 -71.6001 -99.7836 -38.7908 29.0060 -17.0263 -3.8325 11.7095 -14328.0906 -2233.5866 -1787.3743 385.9329 -230.0116 72.5697 10.2729 59.0266 -48.7878 -2422.2208 -2523.9802 -723.3959 85.3283 -1.6921 -46.5615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum rimsulfuron CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2140.8106647 RMSD=8.551e-10 PG=C01 [X(C14H17N5O7S2)] 0 -4.1306742234 0.8689910063 -1.1995205265 0 -0.9912972104 -0.9338002755 -1.1944094683 0 -4.3520220193 -0.397056372 -1.8970805106 0 -5.2805624941 1.6013518943 -0.6438711326 0 -0.8963855423 -2.3758293089 -1.0291088377 0 -1.4793619761 -0.3327600388 -2.4185647115 0 0.0998867226 1.8575671278 -0.8752240838 0 3.477862334 -3.1180859283 1.0374696157 0 6.1139853028 0.5899466848 2.1204387907 0 -1.1876156675 -0.4982703474 1.3739743762 0 0.5880574842 -0.3903993161 -0.909072837 0 2.1198307392 1.1766236913 -0.0881268574 0 2.7949542504 -1.0009083391 0.4418056939 0 4.118227455 0.8972141421 1.0058981748 0 -3.0531866119 0.5131405035 0.2533067221 0 -3.1689456053 2.0488941224 -2.2206327966 0 -1.8657117337 -0.2244409877 0.2719273671 0 -3.5260096111 0.9809650773 1.4796073821 0 -3.4609130175 1.8274687726 -3.6994103749 0 -2.820986124 0.6958030115 2.6426771017 0 -1.65339623 -0.0536593319 2.5421536279 0 0.8624902418 0.9378147244 -0.6463306044 0 3.0501049333 0.3065356102 0.4721729935 0 3.697409289 -1.8030834095 1.0221732955 0 5.0112341173 0.075001305 1.5667529463 0 4.8561387052 -1.3109441155 1.6127264593 0 2.2666293778 -3.6190641121 0.4305841949 0 6.2970956203 2.016651411 2.0788420277 0 -2.1173929228 1.8983638351 -1.9824179141 0 -3.4987461062 3.0234448556 -1.8581473707 0 -4.4452708181 1.553926128 1.4976049313 0 -3.1744901127 0.8184811402 -3.9931948757 0 -2.873757919 2.5433508605 -4.2798727108 0 -4.5166802546 1.9804115022 -3.9315645158 0 -3.1695530072 1.0479581113 3.6055620004 0 1.2112707185 -1.0679237006 -0.44830738 0 -1.0665942177 -0.305625736 3.419288452 0 2.3284788244 2.1585107615 0.0309048209 0 5.5860925775 -1.9562030353 2.0760421671 0 2.2474453071 -3.3961613688 -0.6375180118 0 1.3827039441 -3.193896884 0.908678098 0 2.3000753315 -4.6944495093 0.5873886667 0 5.4899377174 2.5259846868 2.6081913575 0 6.3330738802 2.3721539305 1.0476776011 0 7.2488966584 2.1911803599 2.5759943006 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C14H17N5O7S2)] 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 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1307,.869,-1.1995;-.9913,-.9338,-1.1944;-4.352,-.3971,-1.8971;-5.2806,1.6014,-.6439;-.8964,-2.3758,-1.0291;-1.4794,-.3328,-2.4186;.0999,1.8576,-.8752;3.4779,-3.1181,1.0375;6.114,.5899,2.1204;-1.1876,-.4983,1.374;.5881,-.3904,-.9091;2.1198,1.1766,-.0881;2.795,-1.0009,.4418;4.1182,.8972,1.0059;-3.0532,.5131,.2533;-3.1689,2.0489,-2.2206;-1.8657,-.2244,.2719;-3.526,.981,1.4796;-3.4609,1.8275,-3.6994;-2.821,.6958,2.6427;-1.6534,-.0537,2.5422;.8625,.9378,-.6463;3.0501,.3065,.4722;3.6974,-1.8031,1.0222;5.0112,.075,1.5668;4.8561,-1.3109,1.6127;2.2666,-3.6191,.4306;6.2971,2.0167,2.0788;-2.1174,1.8984,-1.9824;-3.4987,3.0234,-1.8581;-4.4453,1.5539,1.4976;-3.1745,.8185,-3.9932;-2.8738,2.5434,-4.2799;-4.5167,1.9804,-3.9316;-3.1696,1.048,3.6056;1.2113,-1.0679,-.4483;-1.0666,-.3056,3.4193;2.3285,2.1585,.0309;5.5861,-1.9562,2.076;2.2474,-3.3962,-.6375;1.3827,-3.1939,.9087;2.3001,-4.6944,.5874;5.4899,2.526,2.6082;6.3331,2.3722,1.0477;7.2489,2.1912,2.576; 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 rimsulfuron CONF19 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 32 32 16 16 16 16 16 16 16 14 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 2 2 2 2 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 1429 A 1261 A 1261 1839 1429 112 112 3233.0783945844 45 45 45 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 -0.0580965007 0.000000 3.620189 0.000000 1.462348 3.475099 0.000000 1.472189 5.012772 2.535026 0.000000 4.584596 1.454572 4.075579 5.931896 0.000000 3.155904 1.448452 2.920318 4.619464 2.538618 0.000000 4.356615 3.014016 5.093821 5.391512 4.351768 3.110219 0.000000 8.876415 5.452135 8.793331 10.090094 4.894460 6.654043 6.310803 0.000000 10.772792 7.987181 11.253975 11.768605 8.237765 8.894541 6.837415 4.676695 0.000000 4.141723 2.612436 4.552308 5.023179 3.063471 3.807343 3.502360 5.361283 7.419892 0.000000 4.892530 1.694421 5.037915 6.203072 2.481917 2.560490 2.300611 4.424960 6.377687 2.894297 0.000000 6.355993 3.918784 6.901714 7.433375 4.754254 4.545698 2.272307 4.642817 4.601654 3.985249 2.340052 0.000000 7.358995 4.125216 7.544156 8.553620 4.204758 5.186320 4.143530 2.302959 4.045318 4.120976 2.658569 2.340570 0.000000 8.538679 5.856723 9.046963 9.568427 6.324588 6.676286 4.539599 4.066165 2.306440 5.498621 4.217483 2.295332 2.381622 0.000000 1.843452 2.905324 2.672002 2.636349 3.826556 3.214245 3.608731 7.513675 9.355700 2.399834 3.927616 5.226557 6.043892 7.221017 0.000000 1.832966 3.832982 2.736244 2.673088 5.114923 2.926798 3.540056 9.027346 10.351147 4.830623 4.667485 5.768847 7.208188 8.052314 2.914158 0.000000 2.913899 1.848766 3.303957 3.979122 2.694580 2.720248 3.084525 6.124787 8.231390 1.322613 2.728239 4.239949 4.727956 6.132239 1.398024 3.616535 0.000000 2.748797 4.152284 3.739420 2.823561 4.947388 4.594604 4.411438 8.127234 9.669181 2.769004 4.950958 5.862729 6.705180 7.659359 1.395075 3.867783 2.380774 0.000000 2.759839 4.471984 2.998496 3.563506 5.601341 3.199015 4.544912 9.749007 11.273011 6.026290 5.394357 6.679047 8.017809 8.969318 4.185412 1.523502 4.746212 5.248145 0.000000 4.062974 4.552648 4.914042 4.203681 5.159557 5.336110 4.717714 7.536440 8.950846 2.388162 5.041462 5.665699 6.265896 7.132482 2.407566 5.060011 2.716588 1.389643 6.473967 0.000000 4.581301 3.895501 5.206467 5.103543 4.326598 4.971611 4.290135 6.163165 7.805401 1.333894 4.128980 4.761220 5.009647 6.047800 2.742170 5.422339 2.286520 2.388751 6.764827 1.391066 0.000000 5.024186 2.690699 5.526065 6.178785 3.770995 3.199913 1.216512 5.111329 5.945942 3.216661 1.381484 1.396254 2.945693 3.651210 4.040077 4.468266 3.104371 4.876516 5.366991 4.944101 4.180806 0.000000 7.394221 4.544102 7.803838 8.504241 5.002371 5.411204 3.595131 3.497223 3.490625 4.406726 2.907789 1.391546 1.332454 1.332160 6.110708 6.997400 4.948463 6.686932 7.880907 6.271549 5.151454 2.536774 0.000000 8.564741 5.258599 8.677114 9.745248 5.063472 6.387448 5.471988 1.333292 3.573880 5.068508 3.923450 3.549673 1.339678 2.732940 7.178203 8.514714 5.831235 7.754866 9.312134 7.166585 5.831119 4.281728 2.274202 0.000000 9.584215 6.683718 9.994576 10.636620 6.902539 7.627376 5.767333 3.581505 1.337085 6.228286 5.090265 3.508905 2.708318 1.337181 8.182419 9.227995 7.004186 8.585621 10.128223 7.930112 6.736858 4.780613 2.257818 2.355824 0.000000 9.665591 6.497288 9.896674 10.785472 6.419097 7.572762 6.233081 2.344425 2.335238 6.102820 5.042161 4.070415 2.390744 2.405975 8.229990 9.507110 6.939849 8.690856 10.355761 8.001630 6.694673 5.109744 2.679340 1.390542 1.395354 0.000000 7.982817 4.523863 7.720486 9.239443 3.698784 5.740200 6.032694 1.444429 5.947565 4.749858 3.877700 4.825892 2.670954 4.914893 6.738470 8.288557 5.350223 7.470969 8.917753 7.028176 5.704160 4.888404 4.003236 2.386398 4.740238 3.664756 0.000000 10.991050 8.517042 11.620570 11.900748 8.983285 9.285456 6.867111 5.949627 1.439009 7.927331 6.878564 4.780266 4.904136 2.674288 9.644734 10.396752 8.655568 9.895712 11.342078 9.230491 8.228679 6.174576 4.006099 4.739757 2.384466 3.656024 7.121987 0.000000 2.392872 3.148047 3.204653 3.447545 4.546249 2.361191 2.478683 8.098850 9.289832 4.227731 3.702697 4.697160 6.197886 6.986794 2.791598 1.088655 3.106721 3.848563 2.181315 4.830393 4.949488 3.404040 5.938179 7.519322 8.169369 8.476725 7.448775 9.344059 0.000000 2.339828 4.731558 3.525539 2.582960 6.050764 3.956778 3.908397 9.735300 10.684366 5.309464 5.408978 6.173502 7.816385 8.410820 3.310346 1.090831 4.213405 3.913192 2.195914 5.112210 5.677723 4.983847 7.463206 9.131061 9.635509 10.031849 9.088497 10.605283 1.785886 0.000000 2.800463 5.036433 3.916493 2.299104 5.867013 5.262374 5.136241 9.209531 10.621444 3.852157 5.908206 6.764426 7.750016 8.602706 2.137618 3.962233 3.364372 1.083351 5.296485 2.164686 3.386735 5.757463 7.667343 8.820362 9.571702 9.733291 8.540958 10.768026 4.200977 3.783711 0.000000 2.953211 3.958538 2.694032 4.033162 4.917234 2.584236 4.639287 9.222686 11.122253 5.872649 5.012980 6.588449 7.655957 8.841994 4.259193 2.157759 4.581687 5.486486 1.089221 6.646413 6.766471 5.245279 7.677707 8.902220 9.923299 10.022565 8.298639 11.314424 2.515318 3.086330 5.683718 0.000000 3.724499 5.015408 4.063122 4.461006 6.218987 3.698759 4.572143 10.033398 11.205325 6.637810 5.652729 6.661427 8.184761 8.918352 4.970278 2.138245 5.421781 6.003174 1.092783 7.165048 7.400932 5.453432 7.916908 9.496495 10.121703 10.456080 9.305232 11.172073 2.503277 2.546734 6.068596 1.774204 0.000000 2.974613 5.330382 3.133463 3.396488 6.364559 4.106730 5.537960 10.705078 12.311425 6.736117 6.388626 7.711120 9.026330 10.005673 4.669887 2.179075 5.436759 5.591163 1.091756 6.909866 7.365111 6.388681 8.913529 10.311431 11.164373 11.376375 9.818134 12.371906 3.092327 2.534397 5.446363 1.776332 1.771274 0.000000 4.903529 5.631331 5.810798 4.777058 6.194335 6.407280 5.605546 8.254644 9.412728 3.361381 6.047350 6.452710 7.055675 7.739039 3.396643 5.911550 3.798963 2.156672 7.352221 1.082894 2.154792 5.860725 7.003712 7.871309 8.486970 8.599276 7.836687 9.637773 5.749413 5.819195 2.515341 7.602223 8.031424 7.713138 0.000000 5.731696 2.329370 5.787852 7.021907 2.547580 3.414950 3.158469 3.398255 5.777854 3.065921 1.029436 2.448102 1.817924 3.798273 4.601915 5.660564 3.270783 5.509685 6.386100 5.378105 4.263556 2.045446 2.473405 2.980547 4.450446 4.194280 2.897335 6.462716 4.715120 6.396187 6.531243 5.946398 6.664057 7.364431 6.332648 0.000000 5.665837 4.656875 6.250294 6.156570 4.909476 5.852490 4.948022 5.851075 7.351856 2.057928 4.634627 4.965111 4.925483 5.844113 3.826273 6.463154 3.248240 3.386208 7.807607 2.164226 1.084983 4.668701 5.099749 5.539338 6.365278 6.273205 5.569704 7.836689 5.927915 6.696970 4.308858 7.787923 8.405926 8.435882 2.507852 4.552808 0.000000 6.700557 4.699436 7.407911 7.659194 5.664240 5.167783 2.424512 5.493335 4.599631 4.607086 3.226386 1.010844 3.219995 2.396806 5.631965 5.941642 4.829885 6.144948 6.895063 5.956329 5.201480 2.024319 2.035995 4.307065 3.727870 4.574750 5.791713 4.468119 4.887425 6.186532 6.957041 6.947786 6.767139 7.911326 6.651305 3.447851 5.392554 0.000000 10.636098 7.416415 10.815857 11.753226 7.200040 8.529813 7.304332 2.621686 2.600677 6.964308 6.028516 5.149097 3.372502 3.382577 9.168270 10.542908 7.860230 9.592346 11.380700 8.833639 7.499809 6.172445 3.758140 2.168227 2.171550 1.078820 4.060970 4.035976 9.522209 11.081924 10.643489 11.012825 11.498379 12.395737 9.382204 5.128396 6.984766 5.632540 0.000000 7.693359 4.106434 7.357588 9.035822 3.328377 5.142533 5.680684 2.096863 6.200445 4.923771 3.444113 4.607437 2.683644 4.963236 6.646270 7.841694 5.273041 7.548128 8.321469 7.293343 6.041456 4.549893 3.947865 2.719351 4.954423 4.027035 1.091282 7.285384 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7.498072 8.723106 5.539771 4.496183 8.158405 8.135798 8.709609 1.790829 1.790875 0.000000 C14H17N5O7S2 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 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3933,-.298,.0762;1.1843,1.1697,-.7323;4.6443,1.0502,-.4314;5.4165,-.9656,.8977;.863,2.5694,-.5014;2.0781,.7529,-1.7932;.4115,-1.7352,-.9534;-3.9794,2.6467,.2061;-6.3224,-1.4007,.1836;.6825,.488,1.7392;-.3276,.4433,-.9728;-1.8192,-1.3473,-.7619;-2.8899,.6834,-.3059;-4.0673,-1.3868,-.3003;2.9053,-.2072,1.1606;3.9265,-1.4545,-1.2671;1.6796,.4013,.8746;3.0584,-.7517,2.4359;4.6034,-1.0504,-2.5708;2.0166,-.6628,3.3513;.8427,-.0281,2.9587;-.4951,-.926,-.8991;-2.9746,-.6389,-.446;-4.0161,1.3253,.0326;-5.1814,-.7221,.0239;-5.2237,.6598,.2122;-2.7183,3.328,.0273;-6.3027,-2.8262,-.0119;2.8408,-1.4363,-1.345;4.2583,-2.4237,-.8924;3.9981,-1.2281,2.688;4.2884,-.05,-2.8647;4.3053,-1.7565,-3.3497;5.6916,-1.0712,-2.486;2.1134,-1.0776,4.3469;-1.1383,1.0025,-.6732;.0001,.0699,3.6352;-1.9268,-2.3522,-.7807;-6.1324,1.1761,.4799;-2.3626,3.2218,-.9989;-1.9641,2.9458,.717;-2.9321,4.372,.2426;-5.6254,-3.3048,.6976;-5.9931,-3.0729,-1.0289;-7.3274,-3.1468,.1634; 0.3234501 0.0827430 0.0803538 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= 1261 RedAO= T EigKep= 1.01D-06 NBF= 1261 NBsUse= 1259 1.00D-06 EigRej= 8.09D-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= 1372 1372 1372 1372 1372 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2140.81569539305 -2141.00066058776 -0.184965194710 -2140.99163923464 0.009021353124 -2141.00558289238 -0.013943657741 -2141.00595855373 -0.000375661353 -2141.00600360554 -0.000045051802 -2141.00601060322 -0.000006997681 -2141.00601135515 -0.000000751934 -2141.00601144132 -0.000000086171 -2141.00601145359 -0.000000012265 -2141.00601145392 -0.000000000335 -2141.00601145387 0.000000000055 -2141.00601145433 -0.000000000462 -2141.00601145 13 2.133966311630e+03 -1.150239159740e+04 3.994398976229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320512504 LenY= 11318469034 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. PT25588S Mon Sep 9 11:31:42 2024 -89.06956 -89.03457 -19.18994 -19.18975 -19.13729 -19.13628 -19.12369 -19.11693 -19.11558 -14.38394 -14.36751 -14.35761 -14.34105 -14.33614 -10.34026 -10.31890 -10.30548 -10.30391 -10.27751 -10.24948 -10.24500 -10.24154 -10.23754 -10.22908 -10.22140 -10.20369 -10.19501 -10.16702 -8.12469 -8.09316 -6.08894 -6.08679 -6.08627 -6.05655 -6.05514 -6.05468 -1.13403 -1.11504 -1.10983 -1.09840 -1.08923 -1.03249 -1.02544 -0.99758 -0.99660 -0.96016 -0.93566 -0.91503 -0.85152 -0.82038 -0.81813 -0.79404 -0.76117 -0.73128 -0.72021 -0.70684 -0.69482 -0.67302 -0.65930 -0.64557 -0.62101 -0.59972 -0.59497 -0.58848 -0.57052 -0.55208 -0.54148 -0.53470 -0.52394 -0.51764 -0.51465 -0.50979 -0.50356 -0.49612 -0.49523 -0.48392 -0.48043 -0.47351 -0.46860 -0.46064 -0.45739 -0.45346 -0.44522 -0.44328 -0.43836 -0.43554 -0.43406 -0.40398 -0.39133 -0.38833 -0.38777 -0.38484 -0.38042 -0.37403 -0.36516 -0.35922 -0.35449 -0.35150 -0.33884 -0.33459 -0.33232 -0.32636 -0.32212 -0.31421 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0.29441 0.29664 0.29969 0.30056 0.30490 0.30590 0.30748 0.30851 0.31408 0.31548 0.31980 0.32186 0.32647 0.32684 0.33179 0.33228 0.33631 0.33756 0.34022 0.34332 0.34361 0.34886 0.35278 0.35476 0.35649 0.35996 0.36189 0.36617 0.36727 0.37070 0.37636 0.37748 0.37911 0.38110 0.38609 0.38872 0.39200 0.39562 0.39597 0.40207 0.40471 0.40576 0.40959 0.41199 0.41497 0.41838 0.41988 0.42505 0.42729 0.42792 0.43031 0.43509 0.43770 0.44033 0.44746 0.45124 0.45353 0.45393 0.46052 0.46540 0.46635 0.46785 0.47094 0.47463 0.47809 0.48098 0.48661 0.49236 0.49436 0.49633 0.49848 0.50720 0.50785 0.51500 0.51649 0.51946 0.52283 0.52531 0.53176 0.53378 0.53763 0.54459 0.54762 0.54915 0.55093 0.55790 0.56363 0.56681 0.56946 0.57119 0.57601 0.57758 0.58093 0.58447 0.58675 0.59080 0.59150 0.59450 0.59835 0.60741 0.60886 0.61404 0.61686 0.62119 0.62458 0.62767 0.62971 0.63341 0.63654 0.64170 0.64338 0.64884 0.65387 0.65795 0.65888 0.66288 0.66635 0.66816 0.67254 0.67342 0.67611 0.67886 0.68733 0.69159 0.69435 0.69828 0.70077 0.70283 0.70681 0.71230 0.71329 0.71671 0.71876 0.71931 0.72201 0.72832 0.73393 0.73454 0.74041 0.74330 0.74792 0.75301 0.75386 0.75692 0.75985 0.76156 0.76777 0.77544 0.77701 0.78140 0.78463 0.78950 0.79458 0.80213 0.80469 0.80728 0.81073 0.81265 0.81736 0.82673 0.83355 0.83717 0.84063 0.84805 0.84860 0.85359 0.85770 0.86199 0.86551 0.87032 0.87427 0.88061 0.88258 0.88621 0.88968 0.89340 0.89813 0.90368 0.90794 0.91911 0.91960 0.92755 0.92925 0.93269 0.93772 0.94211 0.94890 0.95044 0.95629 0.95812 0.96253 0.96532 0.97417 0.97660 0.97927 0.98287 0.98693 0.98971 0.99305 0.99563 1.00348 1.00691 1.01250 1.01382 1.01814 1.02846 1.03030 1.03583 1.04002 1.04429 1.04772 1.05307 1.05673 1.05897 1.06151 1.06840 1.07078 1.07332 1.07939 1.08604 1.08742 1.09027 1.09402 1.09773 1.10151 1.10506 1.11075 1.11315 1.11744 1.12238 1.12526 1.12878 1.13139 1.13369 1.13673 1.14200 1.14504 1.15257 1.15422 1.15845 1.16097 1.16434 1.16704 1.16972 1.17429 1.17724 1.18279 1.18702 1.18838 1.19314 1.19747 1.20205 1.20669 1.20902 1.21356 1.21663 1.21920 1.22143 1.22518 1.22524 1.22954 1.23529 1.23922 1.24156 1.24732 1.24842 1.24979 1.25333 1.26186 1.26387 1.26695 1.27088 1.27549 1.27960 1.28462 1.28821 1.29106 1.29691 1.29810 1.30340 1.30655 1.31056 1.31394 1.31754 1.32339 1.32601 1.33316 1.33798 1.34433 1.34635 1.35058 1.35441 1.35770 1.36323 1.36599 1.37222 1.37604 1.37952 1.38352 1.39285 1.39818 1.40085 1.40220 1.40995 1.41191 1.41765 1.42369 1.42680 1.43382 1.43521 1.44692 1.44988 1.45439 1.45562 1.46097 1.46794 1.47023 1.47769 1.48714 1.48809 1.49620 1.49776 1.50243 1.51161 1.51508 1.52130 1.52352 1.53233 1.53375 1.53984 1.54498 1.54768 1.55347 1.56004 1.56849 1.56987 1.57402 1.58163 1.58784 1.59444 1.59950 1.60288 1.61004 1.61580 1.62265 1.63009 1.63736 1.64624 1.65330 1.65878 1.67017 1.67143 1.67992 1.69382 1.69846 1.70458 1.71495 1.72851 1.73800 1.74208 1.75194 1.75474 1.76040 1.76429 1.77480 1.78087 1.78677 1.78693 1.80294 1.80764 1.81088 1.82304 1.82780 1.84282 1.84708 1.85347 1.85425 1.85630 1.87674 1.87978 1.89573 1.90763 1.91263 1.91641 1.92048 1.92900 1.93658 1.94504 1.94642 1.95002 1.95456 1.95668 1.96718 1.96984 1.98121 1.98483 1.99728 1.99866 2.00942 2.01461 2.03220 2.03691 2.04114 2.05003 2.05635 2.06514 2.06999 2.07597 2.07762 2.08025 2.08717 2.09346 2.09784 2.11261 2.11523 2.12372 2.13795 2.15023 2.15611 2.15977 2.16570 2.17104 2.17378 2.17810 2.19048 2.19488 2.20368 2.20517 2.21003 2.21459 2.22727 2.23038 2.24509 2.25416 2.26276 2.26767 2.27601 2.28904 2.29177 2.30370 2.31421 2.32264 2.33102 2.34474 2.35038 2.36610 2.36774 2.37426 2.38191 2.38785 2.40768 2.41791 2.42145 2.42892 2.43657 2.44113 2.45312 2.46554 2.47333 2.50230 2.50705 2.52000 2.52513 2.53295 2.54038 2.55610 2.56536 2.57303 2.58193 2.58744 2.60392 2.61280 2.62229 2.62806 2.64051 2.64755 2.66376 2.67568 2.68194 2.69190 2.70469 2.71922 2.73343 2.73965 2.74828 2.76080 2.77746 2.78677 2.79000 2.79701 2.80918 2.81080 2.82304 2.83230 2.83655 2.84093 2.84874 2.85898 2.86558 2.86713 2.87318 2.87561 2.88755 2.89589 2.90635 2.90659 2.91157 2.91626 2.92228 2.92814 2.93260 2.94028 2.94570 2.95332 2.95673 2.96173 2.96522 2.96919 2.97306 2.97610 2.98827 2.99300 2.99596 3.00857 3.02247 3.02475 3.02982 3.03912 3.04153 3.04750 3.05895 3.06521 3.08169 3.08993 3.09426 3.10881 3.11795 3.12392 3.13252 3.14709 3.16252 3.16773 3.17347 3.18174 3.19073 3.20315 3.21039 3.22117 3.23229 3.23756 3.24045 3.24693 3.25393 3.26031 3.26882 3.27810 3.27983 3.28835 3.29815 3.30362 3.30471 3.31529 3.31856 3.32033 3.33064 3.33898 3.34774 3.35008 3.36336 3.36750 3.38108 3.38169 3.38503 3.39409 3.39793 3.40429 3.40800 3.42567 3.43379 3.44089 3.44881 3.45197 3.47063 3.47474 3.48648 3.49695 3.50649 3.52172 3.52793 3.53010 3.54134 3.54532 3.54887 3.55159 3.55575 3.56258 3.56447 3.57151 3.57577 3.58536 3.59185 3.59591 3.60930 3.61333 3.61968 3.62155 3.62608 3.63163 3.64094 3.64848 3.65679 3.66359 3.66484 3.67454 3.67804 3.67908 3.68683 3.69681 3.70418 3.71084 3.72398 3.73598 3.73867 3.74382 3.74591 3.75767 3.76496 3.77339 3.78207 3.78790 3.79386 3.79583 3.80776 3.81816 3.82048 3.82574 3.83901 3.83951 3.84705 3.85678 3.86225 3.86797 3.88649 3.89644 3.89986 3.91002 3.92794 3.93450 3.94108 3.94427 3.95150 3.95577 3.96606 3.99075 4.00624 4.02298 4.03588 4.05310 4.06350 4.07178 4.07358 4.08162 4.09321 4.09455 4.11479 4.13141 4.15015 4.15472 4.15617 4.16442 4.17294 4.18646 4.19811 4.20313 4.20884 4.21226 4.21824 4.22630 4.23445 4.23950 4.24555 4.25582 4.26811 4.27616 4.28043 4.29108 4.31717 4.32271 4.32617 4.32726 4.33058 4.33464 4.34444 4.34978 4.35580 4.36027 4.37389 4.37757 4.38644 4.39010 4.40431 4.41401 4.42072 4.43822 4.44402 4.45144 4.45382 4.46369 4.46860 4.47050 4.47722 4.49023 4.50376 4.50623 4.51957 4.52910 4.53768 4.53891 4.54644 4.56257 4.57709 4.57843 4.59507 4.60356 4.61726 4.63436 4.64255 4.64966 4.65219 4.65614 4.66124 4.68018 4.68206 4.69203 4.69624 4.70186 4.71579 4.72057 4.74113 4.74970 4.77450 4.79656 4.80640 4.82090 4.86936 4.88130 4.88625 4.92455 4.94129 4.96076 4.97963 4.98669 5.00861 5.02722 5.03839 5.04332 5.05013 5.05764 5.05925 5.07243 5.08161 5.08581 5.09376 5.09761 5.10209 5.10378 5.10953 5.13066 5.13270 5.14499 5.15627 5.16570 5.18588 5.18991 5.20227 5.20703 5.21908 5.22715 5.24806 5.25086 5.25611 5.25754 5.26168 5.27780 5.28871 5.30596 5.31562 5.32495 5.33994 5.34443 5.35364 5.36259 5.37667 5.39045 5.40393 5.41070 5.41627 5.42941 5.44000 5.44889 5.47623 5.48834 5.50723 5.52204 5.53460 5.54001 5.55281 5.57961 5.58604 5.62004 5.62835 5.65414 5.66286 5.67112 5.67767 5.68414 5.68555 5.71047 5.71622 5.73947 5.76024 5.76073 5.76667 5.78451 5.78861 5.79867 5.80750 5.82536 5.83985 5.84106 5.85777 5.87885 5.88894 5.89315 5.91311 5.91774 5.93263 5.93550 5.93874 5.94262 5.94843 5.98121 5.98359 5.99883 6.07846 6.09853 6.12284 6.20035 6.25119 6.31255 6.33907 6.35511 6.37041 6.38634 6.48002 6.53986 6.56176 6.62951 6.64939 6.66893 6.84699 6.85441 6.86351 6.93319 7.00111 7.05885 7.08871 7.12732 7.13672 7.16063 7.17325 7.18834 7.21484 7.22379 7.24601 7.25242 7.25920 7.28022 7.28959 7.30251 7.30770 7.32928 7.33659 7.34092 7.36864 7.37318 7.37714 7.38908 7.39188 7.39786 7.42788 7.43982 7.44623 7.46644 7.48773 7.50272 7.52201 7.54045 7.55112 7.60998 7.62877 7.64381 7.67399 7.68735 7.74764 7.75705 7.81218 7.82913 7.84205 7.85286 7.86649 7.92119 7.92153 7.93872 7.94274 7.94792 7.99478 8.01143 8.02636 8.06883 8.08924 8.12574 8.13267 8.14289 8.17591 8.20095 8.22622 8.25820 8.27283 8.32573 8.34521 8.42657 8.46324 8.53069 8.60414 8.75018 9.13575 9.21429 10.30818 10.32806 10.38100 10.40393 10.43184 10.47316 10.52003 10.54904 10.56789 10.64922 10.66072 10.70213 10.70421 10.72013 10.75177 10.94080 10.98077 11.09862 11.11605 11.15591 11.27764 11.45150 11.47558 11.50668 11.69353 14.35319 14.36657 14.36936 14.38111 14.39389 14.40111 14.40212 14.41550 14.42442 14.43062 14.44141 14.46324 14.46817 14.47074 14.47413 14.48033 14.48717 14.49090 14.51359 14.51475 14.52674 14.52814 14.54000 14.56386 14.66883 14.68768 14.69453 14.80058 14.82156 14.88269 14.99412 15.01651 15.07039 15.09676 15.11652 17.88026 17.91567 17.98624 18.03150 18.20185 18.29663 24.17220 24.20676 24.28565 24.28746 24.45484 24.60903 24.85374 25.15950 25.16714 25.21980 25.22531 25.35364 25.57586 25.64427 35.97097 36.12412 36.30205 36.32740 36.39442 50.09309 50.11957 50.20835 50.21038 50.25033 50.26202 50.48269 190.12228 190.24737 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 S S O O O O O O O N N N N N 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 0.788154 0.831285 -0.557590 -0.550795 -0.438747 -0.388199 -0.758615 -0.685179 -0.646826 -0.961222 -0.626195 -0.971487 -1.058663 -1.065394 0.153988 -0.422665 -0.245711 0.689225 -0.431080 -0.136021 0.136124 1.339706 1.390471 0.933720 0.856518 -0.247175 -0.181249 -0.102831 0.369611 0.152061 0.172192 0.188109 0.152984 0.163669 0.147398 0.426283 0.153458 0.250076 0.150022 0.183108 0.214066 0.152336 0.165029 0.167152 0.148900 -0.00000 -7.4484 -4.0579 3.1307 9.0413 -189.6000 -172.6002 -163.4003 -2.9952 2.6787 1.3167 -14.3999 2.6000 11.7998 -2.9952 2.6787 1.3167 -245.8628 -6.9347 41.5793 -68.0158 -94.8275 -36.3003 29.4338 -15.8330 -3.8369 10.5435 -14124.7917 -2225.9084 -1791.8774 366.3624 -223.5656 63.8812 8.7745 57.0632 -48.3537 -2409.3847 -2511.1657 -721.7123 77.5461 -2.6083 -44.4197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-09T00:00:00.000 0 Single Point rimsulfuron CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2141.0060115 RMSD=3.498e-09 Dipole=2.5712779,1.1197183,2.18815 Quadrupole=-8.060838,2.424561,5.636277,-0.0368772,-7.3960397,-1.2360442 PG=C01 [X(C14H17N5O7S2)] 0 -4.1306742234 0.8689910063 -1.1995205265 0 -0.9912972104 -0.9338002755 -1.1944094683 0 -4.3520220193 -0.397056372 -1.8970805106 0 -5.2805624941 1.6013518943 -0.6438711326 0 -0.8963855423 -2.3758293089 -1.0291088377 0 -1.4793619761 -0.3327600388 -2.4185647115 0 0.0998867226 1.8575671278 -0.8752240838 0 3.477862334 -3.1180859283 1.0374696157 0 6.1139853028 0.5899466848 2.1204387907 0 -1.1876156675 -0.4982703474 1.3739743762 0 0.5880574842 -0.3903993161 -0.909072837 0 2.1198307392 1.1766236913 -0.0881268574 0 2.7949542504 -1.0009083391 0.4418056939 0 4.118227455 0.8972141421 1.0058981748 0 -3.0531866119 0.5131405035 0.2533067221 0 -3.1689456053 2.0488941224 -2.2206327966 0 -1.8657117337 -0.2244409877 0.2719273671 0 -3.5260096111 0.9809650773 1.4796073821 0 -3.4609130175 1.8274687726 -3.6994103749 0 -2.820986124 0.6958030115 2.6426771017 0 -1.65339623 -0.0536593319 2.5421536279 0 0.8624902418 0.9378147244 -0.6463306044 0 3.0501049333 0.3065356102 0.4721729935 0 3.697409289 -1.8030834095 1.0221732955 0 5.0112341173 0.075001305 1.5667529463 0 4.8561387052 -1.3109441155 1.6127264593 0 2.2666293778 -3.6190641121 0.4305841949 0 6.2970956203 2.016651411 2.0788420277 0 -2.1173929228 1.8983638351 -1.9824179141 0 -3.4987461062 3.0234448556 -1.8581473707 0 -4.4452708181 1.553926128 1.4976049313 0 -3.1744901127 0.8184811402 -3.9931948757 0 -2.873757919 2.5433508605 -4.2798727108 0 -4.5166802546 1.9804115022 -3.9315645158 0 -3.1695530072 1.0479581113 3.6055620004 0 1.2112707185 -1.0679237006 -0.44830738 0 -1.0665942177 -0.305625736 3.419288452 0 2.3284788244 2.1585107615 0.0309048209 0 5.5860925775 -1.9562030353 2.0760421671 0 2.2474453071 -3.3961613688 -0.6375180118 0 1.3827039441 -3.193896884 0.908678098 0 2.3000753315 -4.6944495093 0.5873886667 0 5.4899377174 2.5259846868 2.6081913575 0 6.3330738802 2.3721539305 1.0476776011 0 7.2488966584 2.1911803599 2.5759943006