Gaussian 16 GINC-GARGANTA DAVIDVAR Optimization Propazine/ CONF5 water EM64L-G16RevC.01 10-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 434 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C9H16ClN5)] C1[X(C9H16ClN5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 213.5827999999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8318,-.0011,-.1339;-.432,-2.2965,.1912;-.4311,2.2974,.1803;-.5124,.0003,.125;1.5457,1.1792,.0255;1.5453,-1.1797,.0311;-1.8726,-2.491,.1621;-1.8717,2.4924,.1508;-2.2201,-3.7315,.9688;-2.3871,-2.59,-1.2682;-2.3865,2.5861,-1.2798;-2.2186,3.736,.9528;.1957,-1.125,.109;.1961,1.1253,.1036;2.1027,-.0005,-.0105;-2.3277,-1.625,.6416;-2.327,1.6283,.6337;.1479,-3.1188,.11;.149,3.1191,.0954;-1.7347,-4.6193,.5576;-1.917,-3.6294,2.0109;-3.2957,-3.9039,.9485;-1.9633,-3.4589,-1.7754;-2.1311,-1.7013,-1.8459;-3.4728,-2.6923,-1.2774;-1.9623,3.4527,-1.7905;-2.1312,1.6949,-1.8541;-3.4721,2.689,-1.289;-1.9154,3.6376,1.9953;-3.2942,3.9086,.9321;-1.7331,4.6221,.5383; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/davidvar/opt-b3lyp-pople.com-4922647/Gau-28103.inp" -scrdir="/temporal/davidvar/opt-b3lyp-pople.com-4922647/" chk=/home/davidvar/Almacen/Triazines/Propazine/gaussian/water/CONF5/opt-b3lyp-p #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Propazine/ CONF5 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 14 14 14 14 14 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 34.9688527 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 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 3 2 2 2 2 2 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 -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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 7 13 18 8 14 19 13 14 14 15 13 15 9 10 16 11 12 17 20 21 22 23 24 25 26 27 28 29 30 31 1.7334 1.454 1.3316 1.0094 1.454 1.3316 1.0094 1.3296 1.3296 1.3529 1.305 1.3529 1.305 1.5199 1.5233 1.0895 1.5233 1.5199 1.0895 1.0922 1.0901 1.0895 1.0917 1.0905 1.0905 1.0917 1.0905 1.0905 1.0901 1.0895 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 8 8 14 13 14 13 2 2 2 9 9 10 3 3 3 11 11 12 7 7 7 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 2 2 4 3 3 4 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 13 18 18 14 19 19 14 15 15 9 10 16 10 16 16 11 12 17 12 17 17 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 6 6 4 5 5 5 6 6 125.6973 117.2913 116.1658 125.6986 117.2953 116.1661 115.6021 113.0408 113.0407 108.9727 111.2288 107.3797 111.5966 108.6452 108.8939 111.2292 108.9758 107.3771 111.5987 108.8939 108.6419 111.2279 111.5502 110.1802 108.208 107.6422 107.8845 110.9087 111.4203 110.5004 108.1421 107.9349 107.8002 110.9093 111.4209 110.5001 108.1414 107.9354 107.7996 111.5489 110.1797 111.2309 107.8843 108.2076 107.6416 119.5271 115.9852 124.4817 119.5282 115.9845 124.4812 115.3435 115.3431 129.3134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 18 18 18 7 7 18 18 14 14 14 19 19 19 8 8 19 19 14 14 13 13 15 15 14 14 15 15 13 13 2 2 2 10 10 10 16 16 16 2 2 2 9 9 9 16 16 16 3 3 3 12 12 12 17 17 17 3 3 3 11 11 11 17 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 13 13 14 14 14 14 15 15 13 13 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 10 16 9 10 16 4 6 4 6 11 12 17 11 12 17 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -150.5651 85.9926 -33.0586 40.409 -83.0333 157.9155 6.7676 -174.0897 175.9029 -4.9545 -86.0562 150.4965 32.9936 83.0055 -40.4418 -157.9447 -6.7437 174.1129 -175.9148 4.9419 176.8905 -2.1745 -176.8903 2.1755 178.2506 -0.8451 179.1582 -0.736 -178.2517 0.8433 -179.1574 0.7369 -59.9265 60.9913 -179.212 63.2965 -175.7857 -55.989 -176.6291 -55.7112 64.0854 62.7953 -57.7308 -177.55 -59.1354 -179.6614 60.5194 -179.0634 60.4105 -59.4087 -62.7809 57.7451 177.5636 59.1555 179.6815 -60.5 179.0807 -60.3933 59.4252 -60.9935 179.2113 59.925 175.7794 55.9843 -63.3021 55.7059 -64.0893 176.6244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 449 A 434 A 685 449 1127.4916052211 31 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= 434 RedAO= T EigKep= 1.52D-05 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 Berny optimization. local minimum Step number 14 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00451 0.00458 0.00488 0.00503 0.00541 0.00978 0.01703 0.02460 0.02476 0.02586 0.02597 0.02673 0.02838 0.04067 0.04125 0.04655 0.04728 0.05185 0.05474 0.05607 0.05612 0.05631 0.05732 0.05755 0.05762 0.05766 0.05846 0.06142 0.06521 0.14405 0.15214 0.15739 0.15972 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16076 0.16116 0.16565 0.16782 0.17570 0.17894 0.18191 0.22076 0.23210 0.24999 0.24999 0.25001 0.25885 0.27064 0.29411 0.30052 0.30375 0.30410 0.32370 0.34563 0.34585 0.34620 0.34674 0.34752 0.34756 0.34776 0.34800 0.34830 0.34868 0.34869 0.34899 0.35190 0.35863 0.37724 0.38323 0.46065 0.46136 0.50722 0.52371 0.55839 0.58938 0.59129 0.60516 0.65287 0.69124 -7.79903084e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 3.35070 2.78011 2.53389 1.91145 2.78011 2.53389 1.91145 2.53132 2.53132 2.58729 2.48101 2.58729 2.48101 2.88386 2.89347 2.06223 2.89347 2.88386 2.06223 2.06955 2.06535 2.06388 2.06805 2.06385 2.06645 2.06805 2.06385 2.06645 2.06535 2.06388 2.06955 2.18254 2.05129 2.02473 2.18254 2.05129 2.02474 2.01838 1.96805 1.96805 1.89423 1.94146 1.86819 1.95349 1.90330 1.90092 1.94146 1.89423 1.86819 1.95349 1.90092 1.90330 1.93155 1.94207 1.91731 1.89401 1.88537 1.89214 1.92758 1.93620 1.92023 1.89659 1.89151 1.89069 1.92758 1.93620 1.92023 1.89659 1.89151 1.89069 1.94207 1.91731 1.93155 1.89214 1.89401 1.88537 2.08248 2.02785 2.17279 2.08248 2.02785 2.17278 2.00850 2.00851 2.26616 -2.82815 1.29851 -0.77620 0.56023 -1.59630 2.61218 0.15215 -3.00216 3.05030 -0.10401 -1.29853 2.82813 0.77619 1.59629 -0.56023 -2.61218 -0.15219 3.00221 -3.05036 0.10404 -3.14026 0.01518 3.14034 -0.01520 3.13129 0.00324 -3.13616 0.01147 -3.13135 -0.00320 3.13614 -0.01149 -1.07099 1.03634 3.13181 1.07830 -3.09755 -1.00208 -3.10041 -0.99308 1.10239 1.10494 -0.99909 -3.09090 -1.01741 -3.12143 1.06994 -3.12326 1.05590 -1.03591 -1.10494 0.99909 3.09090 1.01741 3.12143 -1.06994 3.12325 -1.05590 1.03590 -1.03634 -3.13181 1.07099 3.09755 1.00208 -1.07830 0.99308 -1.10239 3.10042 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00004 -0.00004 -0.00002 -0.00001 -0.00002 3.35077 2.78009 2.53388 1.91145 2.78009 2.53388 1.91145 2.53131 2.53131 2.58731 2.48099 2.58731 2.48099 2.88386 2.89346 2.06223 2.89346 2.88386 2.06223 2.06956 2.06536 2.06388 2.06805 2.06386 2.06645 2.06805 2.06386 2.06645 2.06536 2.06388 2.06956 2.18255 2.05129 2.02475 2.18255 2.05129 2.02474 2.01841 1.96807 1.96807 1.89423 1.94147 1.86821 1.95349 1.90327 1.90092 1.94147 1.89423 1.86820 1.95349 1.90092 1.90328 1.93156 1.94208 1.91732 1.89399 1.88536 1.89212 1.92760 1.93622 1.92024 1.89658 1.89149 1.89067 1.92760 1.93622 1.92024 1.89657 1.89149 1.89067 1.94208 1.91732 1.93156 1.89212 1.89399 1.88536 2.08248 2.02787 2.17276 2.08248 2.02787 2.17276 2.00851 2.00851 2.26615 -2.82807 1.29858 -0.77614 0.56019 -1.59635 2.61212 0.15217 -3.00226 3.05045 -0.10398 -1.29856 2.82809 0.77616 1.59635 -0.56018 -2.61211 -0.15213 3.00221 -3.05039 0.10394 -3.14045 0.01512 3.14037 -0.01510 3.13136 0.00325 -3.13594 0.01129 -3.13129 -0.00328 3.13595 -0.01128 -1.07097 1.03636 3.13183 1.07834 -3.09751 -1.00204 -3.10040 -0.99307 1.10240 1.10489 -0.99915 -3.09095 -1.01747 -3.12151 1.06988 -3.12328 1.05587 -1.03593 -1.10489 0.99914 3.09094 1.01747 3.12150 -1.06988 3.12328 -1.05587 1.03593 -1.03636 -3.13183 1.07097 3.09751 1.00204 -1.07834 0.99307 -1.10240 3.10040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000495 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.457682e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 7 13 18 8 14 19 13 14 14 15 13 15 9 10 16 11 12 17 20 21 22 23 24 25 26 27 28 29 30 31 1.7731 1.4712 1.3409 1.0115 1.4712 1.3409 1.0115 1.3395 1.3395 1.3691 1.3129 1.3691 1.3129 1.5261 1.5312 1.0913 1.5312 1.5261 1.0913 1.0952 1.0929 1.0922 1.0944 1.0921 1.0935 1.0944 1.0921 1.0935 1.0929 1.0922 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 8 8 14 13 14 13 2 2 2 9 9 10 3 3 3 11 11 12 7 7 7 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 2 2 4 3 3 4 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 13 18 18 14 19 19 14 15 15 9 10 16 10 16 16 11 12 17 12 17 17 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 6 6 4 5 5 5 6 6 125.0502 117.5301 116.0088 125.0503 117.5301 116.0089 115.6448 112.761 112.761 108.5314 111.2373 107.0395 111.927 109.051 108.9148 111.2373 108.5313 107.0396 111.927 108.9149 109.0509 110.6695 111.2723 109.8538 108.5187 108.0236 108.4116 110.4423 110.936 110.0211 108.6665 108.3754 108.3285 110.4423 110.9361 110.0211 108.6665 108.3754 108.3285 111.2723 109.8538 110.6695 108.4116 108.5187 108.0236 119.3171 116.1871 124.4914 119.3171 116.1871 124.4914 115.0787 115.0789 129.8415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 18 18 18 7 7 18 18 14 14 14 19 19 19 8 8 19 19 14 14 13 13 15 15 14 14 15 15 13 13 2 2 2 10 10 10 16 16 16 2 2 2 9 9 9 16 16 16 3 3 3 12 12 12 17 17 17 3 3 3 11 11 11 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 13 13 14 14 14 14 15 15 13 13 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 10 16 9 10 16 4 6 4 6 11 12 17 11 12 17 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -162.0412 74.3989 -44.4732 32.099 -91.461 149.6669 8.7173 -172.0111 174.7691 -5.9592 -74.4001 162.04 44.4721 91.4608 -32.0991 -149.6669 -8.7196 172.014 -174.7725 5.9611 -179.9236 0.8695 179.928 -0.8707 179.4097 0.1858 -179.6887 0.6573 -179.413 -0.1835 179.6877 -0.6583 -61.3632 59.3781 179.4397 61.7823 -177.4764 -57.4148 -177.6406 -56.8993 63.1623 63.3084 -57.2434 -177.0952 -58.2932 -178.845 61.3032 -178.9494 60.4988 -59.353 -63.3083 57.2435 177.0953 58.2931 178.845 -61.3033 178.9493 -60.4989 59.3529 -59.378 -179.4397 61.3632 177.4765 57.4149 -61.7822 56.8994 -63.1622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0268487311 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8318,-.0011,-.1339;-.432,-2.2965,.1912;-.4311,2.2974,.1803;-.5124,.0003,.125;1.5457,1.1792,.0255;1.5453,-1.1797,.0311;-1.8726,-2.491,.1621;-1.8717,2.4924,.1508;-2.2201,-3.7315,.9687;-2.3871,-2.59,-1.2682;-2.3865,2.5861,-1.2798;-2.2187,3.736,.9528;.1957,-1.125,.109;.1961,1.1253,.1036;2.1027,-.0005,-.0105;-2.3277,-1.625,.6416;-2.327,1.6283,.6337;.1479,-3.1188,.11;.149,3.1191,.0954;-1.7347,-4.6193,.5576;-1.917,-3.6294,2.0109;-3.2957,-3.9039,.9485;-1.9633,-3.4589,-1.7754;-2.1311,-1.7013,-1.8459;-3.4728,-2.6923,-1.2774;-1.9623,3.4527,-1.7905;-2.1312,1.6949,-1.8541;-3.4721,2.6889,-1.289;-1.9154,3.6376,1.9953;-3.2942,3.9086,.9321;-1.7331,4.6221,.5383; 0.000000 4.853258 0.000000 4.853266 4.593938 0.000000 4.351859 2.299185 2.299201 0.000000 2.577703 4.002358 2.276465 2.373864 0.000000 2.577698 2.276462 4.002368 2.373864 2.358896 0.000000 6.231186 1.454018 5.000778 2.838770 5.017377 3.663155 0.000000 6.231222 5.000783 1.454012 2.838798 3.663179 5.017407 4.983447 0.000000 7.194246 2.421011 6.338007 4.189860 6.259859 4.644227 1.519909 6.287080 0.000000 6.831084 2.457353 5.459978 3.487931 5.598881 4.375012 1.523292 5.301915 2.516923 0.000000 6.831766 5.461066 2.457350 3.488799 4.375511 5.599836 5.302854 1.523287 6.707863 5.176109 0.000000 7.194042 6.337429 2.421045 4.189475 4.644085 6.259449 6.286554 1.519899 7.467514 6.706699 2.516941 0.000000 3.813565 1.331603 3.480063 1.329631 2.671815 1.352936 2.479286 4.166670 3.656406 3.273193 4.729480 5.492718 0.000000 3.813577 3.480049 1.331608 1.329629 1.352944 2.671820 4.166640 2.479301 5.493178 4.728473 3.273732 3.656195 2.250273 0.000000 1.733426 3.425960 3.425966 2.618630 1.305046 1.305047 4.694286 4.694316 5.793678 5.333509 5.334254 5.793404 2.217133 2.217141 0.000000 6.416991 2.060977 4.381243 2.490786 4.821436 3.946004 1.089522 4.171528 2.134487 2.140637 4.629068 5.371104 2.627024 3.771348 4.763750 0.000000 6.416702 4.380739 2.060939 2.490338 3.945766 4.821021 4.171082 1.089522 5.371355 4.627678 2.140632 2.134435 3.770892 2.626736 4.763421 3.253316 0.000000 4.832278 1.009448 5.447546 3.188281 4.520362 2.391449 2.116394 5.963702 2.592310 2.933450 6.395303 7.300597 1.994402 4.244374 3.682407 2.939815 5.379038 0.000000 4.832272 5.447542 1.009446 3.188298 2.391440 4.520363 5.963694 2.116431 7.301159 6.394216 2.933283 2.592609 4.244382 1.994409 3.682401 5.379531 2.939871 6.237950 0.000000 7.265859 2.688332 7.048659 4.798203 6.683357 4.781918 2.169113 7.124672 1.092168 2.806659 7.464495 8.378649 4.017271 6.077424 6.031845 3.053652 6.276122 2.448709 7.977861 0.000000 7.128343 2.700599 6.378571 4.324862 6.249354 4.680575 2.171555 6.398288 1.090110 3.471855 7.048462 7.447094 3.788519 5.541647 5.780454 2.461945 5.450517 2.852663 7.313016 1.767826 0.000000 8.197833 3.370193 6.874059 4.864994 7.080170 5.630074 2.153990 6.601274 1.089508 2.732322 6.921834 7.715452 4.540598 6.180560 6.730511 2.494931 5.625230 3.630076 7.868749 1.761001 1.762056 0.000000 6.945057 2.750224 6.269567 4.205110 6.088336 4.557212 2.167741 6.255901 2.769624 1.091671 6.079963 7.698987 3.695842 5.404478 5.622114 3.055823 5.640536 2.850887 7.157660 2.615733 3.790438 3.064800 0.000000 6.432546 2.718683 4.794288 3.066001 5.031707 4.160652 2.173226 4.651998 3.471632 1.090492 4.332087 6.115910 3.093169 4.148022 4.918022 2.496475 4.156094 3.320963 5.674868 3.801220 4.317233 3.743878 1.766996 0.000000 7.868083 3.399982 6.022795 4.240402 6.470778 5.401929 2.161761 5.611089 2.773841 1.090526 5.389002 6.918783 4.223280 5.471916 6.319603 2.476469 4.861378 3.900735 6.983908 3.178263 3.756481 2.540422 1.764705 1.762243 0.000000 6.945785 6.270703 2.750118 4.205949 4.557701 6.089348 6.256871 2.167741 7.700145 6.080069 1.091668 2.769815 5.405511 3.696350 5.622895 5.641921 3.055823 7.158823 2.850559 8.409670 8.037911 7.962361 6.911533 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4.317593 5.623000 0.000000 6.364102 4.389825 2.725960 2.790861 4.086457 4.773722 4.178976 2.175383 5.655170 3.580279 1.092144 3.484052 3.819802 2.963938 4.759042 3.889333 2.499096 5.260842 3.410103 6.182676 6.261693 5.897987 4.317590 2.560302 3.897539 1.776367 0.000000 7.858018 5.784669 3.419959 4.100331 5.379954 6.335490 5.300260 2.164878 6.653523 4.750677 1.093516 2.791162 5.294359 4.166132 6.243815 4.740488 2.478795 6.730118 3.973939 7.340825 7.208412 6.668051 5.623025 3.897574 4.706973 1.774235 1.771913 0.000000 7.266590 6.652726 2.692322 4.491799 4.759492 6.456557 6.673261 2.175694 7.951230 6.964852 3.488138 1.092938 5.762139 3.879933 5.918555 5.823224 2.479265 7.598529 2.751988 8.809416 8.003659 8.218870 7.923450 6.261635 7.208381 3.790901 4.326274 3.779943 0.000000 8.293381 6.976414 3.384933 4.929011 5.682217 7.171200 6.683574 2.157270 7.972408 6.643553 2.756076 1.092160 6.266217 4.584511 6.798827 5.844169 2.497876 7.971312 3.619847 8.831242 8.218873 8.047382 7.627506 5.897974 6.668043 3.082847 3.765959 2.565940 1.772383 0.000000 7.333475 7.092695 2.700198 4.823351 4.812678 6.729394 7.138928 2.169823 8.561003 7.078277 2.804180 1.095161 6.114668 4.036826 6.069020 6.453024 3.061655 8.017232 2.443862 9.302217 8.809438 8.831244 7.938247 6.182640 7.340796 2.598287 3.795889 3.178397 1.776013 1.769845 0.000000 C9H16ClN5 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 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0005,4.0408,.2061;-2.3121,-.2738,-.2419;2.3121,-.2732,-.2418;0,-.3463,-.252;1.1889,1.7227,-.0241;-1.1893,1.7224,-.0241;-2.4861,-1.7346,-.2294;2.4865,-1.734,-.2294;-3.8747,-2.0623,-.7709;-2.2701,-2.3069,1.1743;2.2707,-2.3064,1.1743;3.8752,-2.0613,-.7709;-1.1338,.362,-.1681;1.1337,.3623,-.168;-.0003,2.2766,.0286;-1.7342,-2.152,-.9012;1.7347,-2.1515,-.9012;-3.1339,.2962,-.0909;3.1338,.297,-.0909;-4.6509,-1.6192,-.138;-4.0016,-1.6874,-1.7897;-4.0233,-3.1442,-.7804;-3.024,-1.9182,1.8657;-1.2799,-2.0459,1.554;-2.353,-3.397,1.151;3.0245,-1.9175,1.8657;1.2804,-2.0456,1.554;2.3539,-3.3965,1.1509;4.002,-1.6863,-1.7897;4.0241,-3.1432,-.7805;4.6513,-1.618,-.138; 0.4606547 0.4295465 0.2384746 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= 445 444 444 444 445 MxSgAt= 31 MxSgA2= 31. 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= 434 RedAO= T EigKep= 1.54D-05 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 445 445 445 445 445 MxSgAt= 31 MxSgA2= 31. 1 1.54978222e-03 -2.75717944e+00 -3.69907409e-02 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 17 7 7 7 7 7 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 0.017137243 -0.000007812 -0.001058210 0.000826876 -0.006645219 0.001182772 0.000833433 0.006634061 0.001149793 -0.010948380 -0.000000625 0.000546230 0.007603812 0.009838106 -0.000623884 0.007602556 -0.009842444 -0.000577476 -0.006277398 -0.000226743 0.001511359 -0.006278672 0.000225994 0.001515267 -0.001625225 -0.003050828 0.002508481 -0.001636671 0.000908726 -0.004293964 -0.001637282 -0.000925785 -0.004290947 -0.001624813 0.003070089 0.002499067 -0.003041455 -0.001876586 0.000128139 -0.003038229 0.001890918 0.000121400 -0.002037753 0.000002588 0.000141664 0.000286351 0.000828762 0.000105170 0.000287205 -0.000826746 0.000104426 0.001247580 -0.001370323 -0.000270907 0.001243664 0.001371223 -0.000278182 0.001318120 -0.001273253 -0.001409882 0.001167574 0.000660413 0.001746710 -0.002129122 0.000008633 -0.000397587 0.001239498 -0.001748487 -0.000304191 0.001061922 0.001610792 -0.000312185 -0.002121721 -0.000278747 0.000619540 0.001239478 0.001749094 -0.000311838 0.001063403 -0.001612824 -0.000304891 -0.002121501 0.000283388 0.000618506 0.001168274 -0.000653407 0.001749790 -0.002129087 -0.000009687 -0.000396801 0.001320320 0.001266729 -0.001417370 0.017137243 0.003401907 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1086.85160733597 -1086.85160824674 -0.000000910772 -1086.85160824676 -0.000000000019 -1086.85160825805 -0.000000011295 -1086.85160825835 -0.000000000298 -1086.85160825835 0.000000000000 -1086.85160825840 -0.000000000050 -1086.85160826 7 1.083001853439e+03 -4.799881355613e+03 1.505796912130e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324208877 LenY= 11324006827 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) PT15525S 2023-03-10T20:04:22.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl N N N N N 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 0.369985 -0.209675 -0.209701 -0.329241 -0.097562 -0.097520 -0.011775 -0.011554 -0.515191 -0.490371 -0.490514 -0.515153 0.067896 0.067884 -0.432709 0.173290 0.173310 0.343761 0.343798 0.157122 0.153860 0.159439 0.158355 0.149759 0.157001 0.158357 0.149759 0.157002 0.153857 0.159424 0.157107 -0.00000 -101.55999 -14.34079 -14.34078 -14.31802 -14.31800 -14.30869 -10.30733 -10.29240 -10.29239 -10.21063 -10.21063 -10.15655 -10.15655 -10.15290 -10.15290 -9.47510 -7.23937 -7.23030 -7.22943 -1.04641 -0.97673 -0.95537 -0.89678 -0.88477 -0.84238 -0.78039 -0.78002 -0.68955 -0.68732 -0.66632 -0.66018 -0.61876 -0.58667 -0.57075 -0.55646 -0.50303 -0.48552 -0.47607 -0.45951 -0.45337 -0.44776 -0.44247 -0.41695 -0.41549 -0.39449 -0.38634 -0.38586 -0.37897 -0.37845 -0.37268 -0.37014 -0.35133 -0.34263 -0.34150 -0.33850 -0.33196 -0.30810 -0.28940 -0.27904 -0.25268 -0.24674 -0.03061 -0.01619 0.00114 0.00841 0.01748 0.01814 0.02513 0.03526 0.03755 0.04517 0.04599 0.05455 0.05886 0.05971 0.06833 0.07121 0.07548 0.07993 0.08242 0.08583 0.08819 0.09484 0.10312 0.10440 0.10769 0.10773 0.11660 0.11845 0.12441 0.12597 0.12956 0.13757 0.13907 0.14401 0.14526 0.15657 0.15920 0.16601 0.17173 0.17221 0.18099 0.18099 0.18853 0.19105 0.19371 0.19896 0.20201 0.20965 0.21032 0.21795 0.21857 0.22314 0.22874 0.23063 0.23645 0.23928 0.24329 0.24913 0.24968 0.25356 0.25698 0.25811 0.25986 0.26677 0.26797 0.27173 0.27412 0.27746 0.28329 0.28970 0.29627 0.30270 0.30622 0.31208 0.31468 0.31841 0.32310 0.32695 0.33958 0.34296 0.34942 0.35340 0.36270 0.37088 0.37128 0.37504 0.38809 0.39943 0.40647 0.40788 0.41627 0.43257 0.43600 0.44184 0.45312 0.46678 0.47689 0.48315 0.49959 0.50925 0.51735 0.52236 0.52884 0.53399 0.54235 0.56115 0.56318 0.57406 0.58198 0.58571 0.58794 0.61335 0.61567 0.61783 0.64125 0.64128 0.64778 0.65120 0.65501 0.65565 0.68384 0.68535 0.69548 0.69694 0.70734 0.71847 0.72291 0.72376 0.73735 0.74378 0.74403 0.76606 0.76989 0.77358 0.78462 0.79408 0.79456 0.81900 0.82462 0.84050 0.84741 0.84911 0.85713 0.86315 0.87279 0.87508 0.88924 0.89160 0.90622 0.90907 0.91661 0.93456 0.93925 0.94379 0.96334 0.97232 0.99221 0.99615 1.00342 1.00708 1.00993 1.01874 1.03705 1.07124 1.07465 1.10301 1.12145 1.13724 1.13816 1.14980 1.17616 1.18027 1.20968 1.22356 1.23433 1.24996 1.25814 1.30458 1.31256 1.33581 1.35077 1.35779 1.38313 1.40048 1.40433 1.41623 1.43275 1.45640 1.46350 1.47038 1.47201 1.47485 1.47843 1.48254 1.49664 1.54587 1.54829 1.55873 1.56530 1.58174 1.58417 1.58620 1.59159 1.60039 1.60614 1.61361 1.63333 1.63503 1.65059 1.65923 1.67547 1.68510 1.68567 1.69714 1.71217 1.72795 1.75739 1.76245 1.77400 1.77669 1.77924 1.80758 1.81453 1.82848 1.82853 1.84495 1.86868 1.88483 1.90933 1.91988 1.93960 1.95242 1.97492 1.98355 1.98917 2.03535 2.05025 2.05963 2.09121 2.09487 2.12661 2.14000 2.14108 2.14951 2.16206 2.16316 2.19114 2.20683 2.23048 2.24156 2.25643 2.29726 2.30732 2.32857 2.33996 2.35867 2.36849 2.37754 2.38545 2.40451 2.40577 2.46154 2.46226 2.47848 2.47902 2.47944 2.49271 2.51695 2.52093 2.52355 2.53098 2.53880 2.55235 2.55775 2.56581 2.57529 2.57979 2.60461 2.61364 2.61630 2.63703 2.64023 2.64745 2.65830 2.70316 2.70935 2.71075 2.71606 2.72503 2.72984 2.73656 2.75563 2.75638 2.77174 2.77603 2.81978 2.84496 2.84702 2.86734 2.87899 2.88273 2.88493 2.89265 2.91922 2.92890 2.94192 2.94443 2.97151 2.99749 3.00239 3.01391 3.06697 3.16867 3.18755 3.25347 3.27007 3.29799 3.35647 3.36517 3.47323 3.55238 3.59454 3.60943 3.64459 3.65777 3.72130 3.77451 3.79421 3.80035 3.80812 3.81302 3.83543 3.84736 3.85402 3.85622 3.92891 3.93090 3.94596 3.96603 3.97776 4.11495 4.11566 4.30178 4.32165 4.33249 4.45458 4.47437 4.78555 4.80517 4.86220 4.88223 5.14167 5.25095 5.32479 9.78124 23.79416 23.82048 23.83322 23.86595 23.89730 23.97124 23.97693 23.98067 23.99664 25.82155 26.15754 26.63054 35.50268 35.61841 35.67484 35.72408 35.75054 215.77436 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 Cl N N N N N 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 0.369646 -0.222291 -0.222290 -0.293662 -0.086279 -0.086279 -0.083109 -0.083105 -0.528551 -0.449653 -0.449649 -0.528549 0.070176 0.070159 -0.412517 0.172615 0.172616 0.342478 0.342480 0.161160 0.156605 0.164603 0.158593 0.154827 0.157094 0.158594 0.154825 0.157094 0.156605 0.164603 0.161159 -0.00000 3.78864083e-04 -2.93974649e+00 2.09229370e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0010 -7.4721 0.0532 7.4723 -78.9714 -109.1712 -99.8996 0.0037 -0.0002 0.2618 17.0427 -13.1571 -3.8855 0.0037 -0.0002 0.2618 0.0121 -61.7727 -2.6488 0.0001 -31.5381 0.6161 -0.0002 2.1670 -4.7033 0.0005 -2711.1997 -2946.8947 -359.1617 0.0269 -0.0027 0.0073 12.8115 -0.0014 9.5569 -970.1081 -560.2641 -554.6122 7.9486 -0.0009 0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1086.8516083 6.76E-9 4.959E-6 -9.7758428,12.6707304,-2.8948876,0.0034888,-0.2835413,-0.0334052 C01 [X(C9H16Cl1N5)] -2.9392314 0.000427 -0.0588744 0.000012067 -0.000000661 0.000005765 -0.000007464 -0.000001745 0.000005541 -0.000008516 0.000001440 0.000001909 0.000008789 -0.000000059 -0.000001935 0.000004280 -0.000005118 0.000006466 0.000005379 0.000005953 0.000010444 0.000007295 0.000000998 -0.000005664 0.000007586 -0.000000886 -0.000005925 -0.000000809 0.000003729 -0.000001071 0.000000488 -0.000001130 0.000006252 0.000000399 0.000001145 0.000006606 -0.000000977 -0.000002954 -0.000001249 -0.000006757 0.000002537 -0.000008046 -0.000005231 -0.000002630 0.000007735 -0.000012158 0.000000181 -0.000030034 -0.000001863 -0.000000019 0.000002268 -0.000001421 -0.000000352 0.000002177 0.000000558 -0.000000086 0.000001447 0.000000966 -0.000000075 0.000000593 0.000000355 -0.000001090 0.000000461 0.000000552 -0.000000931 0.000001029 0.000000457 -0.000000695 0.000000854 -0.000000629 -0.000000064 -0.000001722 -0.000001425 -0.000000093 -0.000001308 -0.000000681 0.000000195 -0.000000819 -0.000000652 -0.000000053 -0.000001747 -0.000001230 -0.000000056 -0.000001402 -0.000000706 -0.000000141 -0.000000872 0.000000500 0.000000950 0.000000967 0.000000430 0.000000611 0.000000804 0.000000418 0.000001099 0.000000478 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.902,-.001,-.1352;-.4181,-2.3115,.262;-.4172,2.3127,.252;-.4905,.0007,.2662;1.5813,1.189,.0625;1.5808,-1.1893,.0677;-1.8786,-2.4855,.231;-1.8777,2.4871,.2203;-2.2133,-3.8729,.7713;-2.4327,-2.2724,-1.1803;-2.4319,2.2683,-1.1901;-2.2119,3.877,.7546;.2187,-1.1334,.1939;.2191,1.1341,.189;2.1357,-.0004,.0195;-2.3046,-1.7321,.8958;-2.3039,1.7367,.8883;.1538,-3.1336,.1203;.155,3.1341,.1067;-1.7622,-4.6505,.1458;-1.8517,-3.9976,1.7951;-3.2953,-4.0214,.7672;-2.0352,-3.0279,-1.8651;-2.1668,-1.2831,-1.5588;-3.5231,-2.3553,-1.1709;-2.0341,3.0206,-1.8781;-2.1664,1.2772,-1.5643;-3.5222,2.3516,-1.181;-1.8501,4.006,1.7779;-3.2938,4.0259,.7499;-1.7605,4.6517,.1258; Gaussian 16 GINC-GARGANTA DAVIDVAR Optimization Propazine/ CONF5 water EM64L-G16RevC.01 87 C1[X(C9H16ClN5)] 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 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.902,-.001,-.1352;-.4181,-2.3115,.262;-.4172,2.3127,.252;-.4905,.0007,.2662;1.5813,1.189,.0625;1.5808,-1.1893,.0677;-1.8786,-2.4855,.231;-1.8777,2.4871,.2203;-2.2133,-3.8729,.7713;-2.4327,-2.2724,-1.1803;-2.4319,2.2683,-1.1901;-2.2119,3.877,.7546;.2187,-1.1334,.1939;.2191,1.1341,.189;2.1357,-.0004,.0195;-2.3046,-1.7321,.8958;-2.3039,1.7368,.8883;.1538,-3.1336,.1203;.155,3.1341,.1067;-1.7622,-4.6505,.1458;-1.8517,-3.9976,1.7951;-3.2953,-4.0214,.7672;-2.0352,-3.0279,-1.8651;-2.1668,-1.2831,-1.5588;-3.5231,-2.3553,-1.1709;-2.0341,3.0206,-1.8781;-2.1664,1.2772,-1.5643;-3.5222,2.3516,-1.181;-1.8501,4.006,1.7779;-3.2938,4.0259,.7499;-1.7605,4.6517,.1258; Optimization Propazine/ CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 14 14 14 14 14 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 34.9688527 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 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 3 2 2 2 2 2 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 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/davidvar/Almacen/Triazines/Propazine/gaussian/water/CONF5/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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 7 13 18 8 14 19 13 14 14 15 13 15 9 10 16 11 12 17 20 21 22 23 24 25 26 27 28 29 30 31 1.7731 1.4712 1.3409 1.0115 1.4712 1.3409 1.0115 1.3395 1.3395 1.3691 1.3129 1.3691 1.3129 1.5261 1.5312 1.0913 1.5312 1.5261 1.0913 1.0952 1.0929 1.0922 1.0944 1.0921 1.0935 1.0944 1.0921 1.0935 1.0929 1.0922 1.0952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 13 8 8 14 13 14 13 2 2 2 9 9 10 3 3 3 11 11 12 7 7 7 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 2 2 4 3 3 4 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 13 18 18 14 19 19 14 15 15 9 10 16 10 16 16 11 12 17 12 17 17 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 6 6 4 5 5 5 6 6 125.0502 117.5301 116.0088 125.0503 117.5301 116.0089 115.6448 112.761 112.761 108.5314 111.2373 107.0395 111.927 109.051 108.9148 111.2373 108.5313 107.0396 111.927 108.9149 109.0509 110.6695 111.2723 109.8538 108.5187 108.0236 108.4116 110.4423 110.936 110.0211 108.6665 108.3754 108.3285 110.4423 110.9361 110.0211 108.6665 108.3754 108.3285 111.2723 109.8538 110.6695 108.4116 108.5187 108.0236 119.3171 116.1871 124.4914 119.3171 116.1871 124.4914 115.0787 115.0789 129.8415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 18 18 18 7 7 18 18 14 14 14 19 19 19 8 8 19 19 14 14 13 13 15 15 14 14 15 15 13 13 2 2 2 10 10 10 16 16 16 2 2 2 9 9 9 16 16 16 3 3 3 12 12 12 17 17 17 3 3 3 11 11 11 17 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 13 13 14 14 14 14 15 15 13 13 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00170 0.00196 0.00258 0.00262 0.00333 0.00333 0.00473 0.00475 0.01228 0.01354 0.01708 0.01874 0.02256 0.04030 0.04036 0.04391 0.04394 0.04468 0.04470 0.04472 0.04477 0.04586 0.04588 0.04951 0.04979 0.05311 0.05390 0.05414 0.05708 0.07477 0.11807 0.11826 0.12062 0.12063 0.12392 0.12400 0.12858 0.12862 0.13601 0.13614 0.14545 0.14556 0.14805 0.14948 0.15064 0.17308 0.18319 0.18390 0.19007 0.19249 0.19768 0.20730 0.22283 0.24611 0.25757 0.26008 0.28161 0.28164 0.28393 0.29459 0.29470 0.32247 0.32361 0.33063 0.33066 0.33211 0.33229 0.33446 0.33473 0.33633 0.33646 0.34117 0.34132 0.34186 0.34199 0.34969 0.35031 0.36309 0.39814 0.41596 0.46043 0.46129 0.47577 0.52316 0.56077 0.59071 0.62338 Angle between quadratic step and forces= 47.17 degrees. 1 2 0.00012192 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 3.35070 2.78011 2.53389 1.91145 2.78011 2.53389 1.91145 2.53132 2.53132 2.58729 2.48101 2.58729 2.48101 2.88386 2.89347 2.06223 2.89347 2.88386 2.06223 2.06955 2.06535 2.06388 2.06805 2.06385 2.06645 2.06805 2.06385 2.06645 2.06535 2.06388 2.06955 2.18254 2.05129 2.02473 2.18254 2.05129 2.02474 2.01838 1.96805 1.96805 1.89423 1.94146 1.86819 1.95349 1.90330 1.90092 1.94146 1.89423 1.86819 1.95349 1.90092 1.90330 1.93155 1.94207 1.91731 1.89401 1.88537 1.89214 1.92758 1.93620 1.92023 1.89659 1.89151 1.89069 1.92758 1.93620 1.92023 1.89659 1.89151 1.89069 1.94207 1.91731 1.93155 1.89214 1.89401 1.88537 2.08248 2.02785 2.17279 2.08248 2.02785 2.17278 2.00850 2.00851 2.26616 -2.82815 1.29851 -0.77620 0.56023 -1.59630 2.61218 0.15215 -3.00216 3.05030 -0.10401 -1.29853 2.82813 0.77619 1.59629 -0.56023 -2.61218 -0.15219 3.00221 -3.05036 0.10404 -3.14026 0.01518 3.14034 -0.01520 3.13129 0.00324 -3.13616 0.01147 -3.13135 -0.00320 3.13614 -0.01149 -1.07099 1.03634 3.13181 1.07830 -3.09755 -1.00208 -3.10041 -0.99308 1.10239 1.10494 -0.99909 -3.09090 -1.01741 -3.12143 1.06994 -3.12326 1.05590 -1.03591 -1.10494 0.99909 3.09090 1.01741 3.12143 -1.06994 3.12325 -1.05590 1.03590 -1.03634 -3.13181 1.07099 3.09755 1.00208 -1.07830 0.99308 -1.10239 3.10042 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00000 -0.00003 -0.00003 -0.00005 0.00003 0.00003 0.00001 0.00013 0.00005 0.00008 -0.00001 0.00008 0.00008 0.00010 -0.00004 -0.00004 -0.00003 -0.00012 -0.00013 0.00000 -0.00001 -0.00018 -0.00009 0.00009 0.00010 0.00001 0.00000 0.00013 -0.00015 0.00007 -0.00002 -0.00013 0.00015 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 -0.00000 -0.00001 0.00007 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 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 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00005 0.00003 0.00003 0.00001 0.00013 0.00005 0.00008 -0.00001 0.00008 0.00008 0.00010 -0.00004 -0.00004 -0.00003 -0.00012 -0.00013 0.00000 -0.00001 -0.00018 -0.00009 0.00009 0.00010 0.00001 0.00000 0.00013 -0.00015 0.00007 -0.00002 -0.00013 0.00015 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 -0.00000 -0.00001 3.35077 2.78009 2.53389 1.91145 2.78009 2.53389 1.91145 2.53131 2.53131 2.58731 2.48100 2.58731 2.48100 2.88386 2.89346 2.06223 2.89346 2.88386 2.06223 2.06956 2.06536 2.06388 2.06805 2.06386 2.06645 2.06805 2.06386 2.06645 2.06536 2.06388 2.06956 2.18255 2.05128 2.02472 2.18254 2.05128 2.02472 2.01840 1.96805 1.96805 1.89422 1.94147 1.86821 1.95349 1.90328 1.90092 1.94148 1.89423 1.86820 1.95349 1.90092 1.90328 1.93156 1.94207 1.91732 1.89400 1.88536 1.89213 1.92759 1.93622 1.92024 1.89657 1.89150 1.89067 1.92759 1.93622 1.92024 1.89657 1.89150 1.89068 1.94207 1.91732 1.93155 1.89213 1.89400 1.88536 2.08248 2.02785 2.17277 2.08248 2.02785 2.17278 2.00851 2.00850 2.26617 -2.82818 1.29848 -0.77625 0.56026 -1.59627 2.61219 0.15228 -3.00211 3.05037 -0.10402 -1.29844 2.82821 0.77629 1.59625 -0.56028 -2.61221 -0.15231 3.00208 -3.05035 0.10404 -3.14044 0.01508 3.14043 -0.01509 3.13130 0.00325 -3.13603 0.01133 -3.13128 -0.00322 3.13601 -0.01134 -1.07098 1.03634 3.13182 1.07833 -3.09753 -1.00206 -3.10041 -0.99308 1.10239 1.10489 -0.99913 -3.09094 -1.01746 -3.12148 1.06990 -3.12327 1.05588 -1.03592 -1.10490 0.99913 3.09093 1.01745 3.12147 -1.06990 3.12327 -1.05589 1.03592 -1.03635 -3.13182 1.07098 3.09753 1.00206 -1.07833 0.99308 -1.10239 3.10040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000416 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.739614e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 7 13 18 8 14 19 13 14 14 15 13 15 9 10 16 11 12 17 20 21 22 23 24 25 26 27 28 29 30 31 1.7731 1.4712 1.3409 1.0115 1.4712 1.3409 1.0115 1.3395 1.3395 1.3691 1.3129 1.3691 1.3129 1.5261 1.5312 1.0913 1.5312 1.5261 1.0913 1.0952 1.0929 1.0922 1.0944 1.0921 1.0935 1.0944 1.0921 1.0935 1.0929 1.0922 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 8 8 14 13 14 13 2 2 2 9 9 10 3 3 3 11 11 12 7 7 7 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 2 2 4 3 3 4 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 13 18 18 14 19 19 14 15 15 9 10 16 10 16 16 11 12 17 12 17 17 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 6 6 4 5 5 5 6 6 125.0502 117.5301 116.0088 125.0503 117.5301 116.0089 115.6448 112.761 112.761 108.5314 111.2373 107.0395 111.927 109.051 108.9148 111.2373 108.5313 107.0396 111.927 108.9149 109.0509 110.6695 111.2723 109.8538 108.5187 108.0236 108.4116 110.4423 110.936 110.0211 108.6665 108.3754 108.3285 110.4423 110.9361 110.0211 108.6665 108.3754 108.3285 111.2723 109.8538 110.6695 108.4116 108.5187 108.0236 119.3171 116.1871 124.4914 119.3171 116.1871 124.4914 115.0787 115.0789 129.8415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 18 18 18 7 7 18 18 14 14 14 19 19 19 8 8 19 19 14 14 13 13 15 15 14 14 15 15 13 13 2 2 2 10 10 10 16 16 16 2 2 2 9 9 9 16 16 16 3 3 3 12 12 12 17 17 17 3 3 3 11 11 11 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 13 13 14 14 14 14 15 15 13 13 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 10 16 9 10 16 4 6 4 6 11 12 17 11 12 17 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -162.0412 74.3989 -44.4732 32.099 -91.461 149.6669 8.7173 -172.0111 174.7691 -5.9592 -74.4001 162.04 44.4721 91.4608 -32.0991 -149.6669 -8.7196 172.014 -174.7725 5.9611 -179.9236 0.8695 179.928 -0.8707 179.4097 0.1858 -179.6887 0.6573 -179.413 -0.1835 179.6877 -0.6583 -61.3632 59.3781 179.4397 61.7823 -177.4764 -57.4148 -177.6406 -56.8993 63.1623 63.3084 -57.2434 -177.0952 -58.2932 -178.845 61.3032 -178.9494 60.4988 -59.353 -63.3083 57.2435 177.0953 58.2931 178.845 -61.3033 178.9493 -60.4989 59.3529 -59.378 -179.4397 61.3632 177.4765 57.4149 -61.7822 56.8994 -63.1622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 449 A 434 A 434 685 449 61 61 1124.2560806373 31 31 31 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 -0.0278766209 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.915227 0.000000 4.915224 4.624189 0.000000 4.410878 2.313261 2.313261 0.000000 2.615540 4.036112 2.300611 2.397072 0.000000 2.615543 2.300611 4.036113 2.397073 2.378232 0.000000 6.302576 1.471171 5.015828 2.847591 5.049805 3.697915 0.000000 6.302579 5.015834 1.471171 2.847596 3.697918 5.049813 4.972594 0.000000 7.294586 2.433176 6.462001 4.269380 6.365835 4.700290 1.526073 6.392660 0.000000 6.810361 2.478044 5.209369 3.321394 5.444093 4.340449 1.531156 4.992336 2.533469 0.000000 6.810412 5.209431 2.478045 3.321441 4.340480 5.444161 4.992371 1.531156 6.450489 4.540719 0.000000 7.294570 6.461990 2.433175 4.269371 4.700282 6.365822 6.392652 1.526073 7.749909 6.450461 2.533469 0.000000 3.867522 1.340875 3.504780 1.339519 2.695788 1.369137 2.495608 4.183738 3.708493 3.196243 4.529086 5.596970 0.000000 3.867521 3.504780 1.340875 1.339519 1.369137 2.695789 4.183730 2.495610 5.596983 4.529010 3.196255 3.708490 2.267541 0.000000 1.773114 3.452794 3.452794 2.637784 1.312892 1.312892 4.725996 4.726002 5.871602 5.241425 5.241479 5.871591 2.233631 2.233632 0.000000 6.525444 2.072715 4.509624 2.586386 4.932194 4.009590 1.091283 4.294181 2.146390 2.149102 4.513286 5.611598 2.686597 3.883758 4.845874 0.000000 6.525429 4.509607 2.072716 2.586372 4.009583 4.932176 4.294168 1.091283 5.611598 4.513248 2.149103 2.146388 3.883736 2.686595 4.845861 3.468821 0.000000 4.891605 1.011494 5.477785 3.203163 4.552555 2.412412 2.136139 5.977445 2.563925 3.020487 6.130544 7.426151 2.002637 4.268818 3.708828 2.934180 5.509160 0.000000 4.891604 5.477788 1.011494 3.203166 2.412415 4.552561 5.977440 2.136139 7.426163 6.130484 3.020486 2.563923 4.268822 2.002638 3.708832 5.509178 2.934181 6.267700 0.000000 7.333474 2.700200 7.092690 4.823347 6.729387 4.812676 2.169824 7.138927 1.095161 2.804181 7.078303 8.560996 4.036826 6.114661 6.069016 3.061656 6.453015 2.443864 8.017227 0.000000 7.266639 2.692325 6.652768 4.491830 6.456607 4.759519 2.175694 6.673288 1.092938 3.488138 6.964896 7.951241 3.879943 5.762191 5.918598 2.479267 5.823238 2.751991 7.598573 1.776013 0.000000 8.293392 3.384934 6.976420 4.929016 7.171207 5.682221 2.157270 6.683577 1.092160 2.756075 6.643562 7.972409 4.584513 6.266224 6.798834 2.497878 5.844170 3.619849 7.971319 1.769845 1.772383 0.000000 6.885159 2.766393 5.968427 4.012563 5.880165 4.493531 2.170840 5.898245 2.774214 1.094363 5.353726 7.387268 3.592855 5.159798 5.487638 3.061709 5.509552 2.957110 6.830408 2.598288 3.790902 3.082847 0.000000 6.364033 2.725959 4.389736 2.790792 4.773626 4.086416 2.175383 4.178926 3.484052 1.092145 3.580278 5.655131 2.963921 3.819693 4.758969 2.499094 3.889279 3.410103 5.260756 3.795890 4.326274 3.765958 1.776367 0.000000 7.857972 3.419958 5.784609 4.100290 6.335427 5.379927 2.164878 5.300223 2.791162 1.093517 4.750653 6.653497 4.166122 5.294290 6.243767 2.478795 4.740455 3.973940 6.730058 3.178398 3.779943 2.565939 1.774234 1.771913 0.000000 6.885228 5.968502 2.766393 4.012617 4.493572 5.880253 5.898286 2.170841 7.387301 5.353728 1.094363 2.774213 5.159890 3.592869 5.487709 5.509595 3.061710 6.830483 2.957108 7.938279 7.923501 7.627518 6.048550 4.317593 5.623000 0.000000 6.364102 4.389825 2.725960 2.790861 4.086457 4.773722 4.178976 2.175383 5.655170 3.580279 1.092144 3.484052 3.819802 2.963938 4.759042 3.889333 2.499096 5.260842 3.410103 6.182676 6.261693 5.897987 4.317590 2.560302 3.897539 1.776367 0.000000 7.858018 5.784669 3.419959 4.100331 5.379954 6.335490 5.300260 2.164878 6.653523 4.750677 1.093516 2.791162 5.294359 4.166132 6.243815 4.740488 2.478795 6.730118 3.973939 7.340825 7.208412 6.668051 5.623025 3.897574 4.706973 1.774235 1.771913 0.000000 7.266590 6.652726 2.692322 4.491799 4.759492 6.456557 6.673261 2.175694 7.951230 6.964852 3.488138 1.092938 5.762139 3.879933 5.918555 5.823224 2.479265 7.598529 2.751988 8.809416 8.003659 8.218870 7.923450 6.261635 7.208381 3.790901 4.326274 3.779943 0.000000 8.293381 6.976414 3.384933 4.929011 5.682217 7.171200 6.683574 2.157270 7.972408 6.643553 2.756076 1.092160 6.266217 4.584511 6.798827 5.844169 2.497876 7.971312 3.619847 8.831242 8.218873 8.047382 7.627506 5.897974 6.668043 3.082847 3.765959 2.565940 1.772383 0.000000 7.333475 7.092695 2.700198 4.823351 4.812678 6.729394 7.138928 2.169823 8.561003 7.078277 2.804180 1.095161 6.114668 4.036826 6.069020 6.453024 3.061655 8.017232 2.443862 9.302217 8.809438 8.831244 7.938247 6.182640 7.340796 2.598287 3.795889 3.178397 1.776013 1.769845 0.000000 C9H16ClN5 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 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0005,4.0408,.2061;-2.3121,-.2738,-.2419;2.3121,-.2732,-.2418;0,-.3463,-.252;1.1889,1.7227,-.0241;-1.1893,1.7224,-.0241;-2.4861,-1.7346,-.2294;2.4865,-1.734,-.2294;-3.8747,-2.0623,-.7709;-2.2701,-2.3069,1.1743;2.2707,-2.3064,1.1743;3.8752,-2.0613,-.7709;-1.1338,.362,-.1681;1.1337,.3623,-.168;-.0003,2.2766,.0286;-1.7342,-2.152,-.9012;1.7347,-2.1515,-.9012;-3.1339,.2962,-.0909;3.1338,.297,-.0909;-4.6509,-1.6192,-.138;-4.0016,-1.6874,-1.7897;-4.0233,-3.1442,-.7804;-3.024,-1.9182,1.8657;-1.2799,-2.0459,1.554;-2.353,-3.397,1.151;3.0245,-1.9175,1.8657;1.2804,-2.0456,1.554;2.3539,-3.3965,1.1509;4.002,-1.6863,-1.7897;4.0241,-3.1432,-.7805;4.6513,-1.618,-.138; 0.4606547 0.4295465 0.2384746 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= 434 RedAO= T EigKep= 1.54D-05 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 445 445 445 445 445 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1086.85160825838 -1086.85160826 1 1.083001855568e+03 -4.799881364047e+03 1.505796918435e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324208877 LenY= 11324006827 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9596 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4500834404. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 94395 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.37D-14 1.04D-09 XBig12= 1.85D+02 7.37D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.37D-14 1.04D-09 XBig12= 3.66D+01 1.19D+00. 93 vectors produced by pass 2 Test12= 2.37D-14 1.04D-09 XBig12= 3.03D-01 8.17D-02. 93 vectors produced by pass 3 Test12= 2.37D-14 1.04D-09 XBig12= 1.16D-03 6.46D-03. 93 vectors produced by pass 4 Test12= 2.37D-14 1.04D-09 XBig12= 5.12D-06 4.20D-04. 69 vectors produced by pass 5 Test12= 2.37D-14 1.04D-09 XBig12= 1.03D-08 1.26D-05. 28 vectors produced by pass 6 Test12= 2.37D-14 1.04D-09 XBig12= 1.19D-11 4.02D-07. 3 vectors produced by pass 7 Test12= 2.37D-14 1.04D-09 XBig12= 1.53D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 565 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.473 0.001 258.035 0.000 4.821 163.155 272.746 0.002 256.135 0.000 7.281 166.316 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11164.200S 2023-03-10T20:27:40.000 -101.56000 -14.34079 -14.34078 -14.31802 -14.31800 -14.30869 -10.30733 -10.29240 -10.29239 -10.21063 -10.21063 -10.15655 -10.15655 -10.15290 -10.15290 -9.47510 -7.23938 -7.23030 -7.22943 -1.04641 -0.97673 -0.95537 -0.89678 -0.88477 -0.84238 -0.78039 -0.78002 -0.68955 -0.68732 -0.66632 -0.66018 -0.61876 -0.58667 -0.57075 -0.55646 -0.50303 -0.48552 -0.47607 -0.45951 -0.45337 -0.44776 -0.44247 -0.41695 -0.41549 -0.39449 -0.38634 -0.38586 -0.37897 -0.37845 -0.37268 -0.37014 -0.35133 -0.34263 -0.34150 -0.33850 -0.33196 -0.30810 -0.28940 -0.27904 -0.25268 -0.24674 -0.03061 -0.01619 0.00114 0.00841 0.01748 0.01814 0.02513 0.03526 0.03755 0.04517 0.04599 0.05455 0.05886 0.05971 0.06833 0.07121 0.07548 0.07993 0.08242 0.08583 0.08819 0.09484 0.10312 0.10440 0.10769 0.10773 0.11660 0.11845 0.12441 0.12597 0.12956 0.13757 0.13907 0.14401 0.14526 0.15657 0.15920 0.16601 0.17173 0.17221 0.18099 0.18099 0.18853 0.19105 0.19371 0.19896 0.20201 0.20965 0.21032 0.21795 0.21857 0.22314 0.22874 0.23063 0.23645 0.23928 0.24329 0.24913 0.24968 0.25356 0.25698 0.25811 0.25986 0.26677 0.26797 0.27173 0.27412 0.27746 0.28329 0.28970 0.29627 0.30270 0.30622 0.31208 0.31468 0.31841 0.32310 0.32695 0.33958 0.34296 0.34942 0.35340 0.36270 0.37088 0.37128 0.37504 0.38809 0.39943 0.40647 0.40788 0.41627 0.43257 0.43600 0.44184 0.45312 0.46678 0.47689 0.48315 0.49959 0.50925 0.51735 0.52236 0.52884 0.53399 0.54235 0.56115 0.56318 0.57406 0.58198 0.58571 0.58794 0.61335 0.61567 0.61783 0.64125 0.64128 0.64778 0.65120 0.65501 0.65565 0.68384 0.68535 0.69548 0.69694 0.70734 0.71847 0.72291 0.72376 0.73735 0.74378 0.74403 0.76606 0.76989 0.77358 0.78462 0.79408 0.79456 0.81900 0.82462 0.84050 0.84741 0.84911 0.85713 0.86315 0.87279 0.87508 0.88924 0.89160 0.90622 0.90907 0.91661 0.93456 0.93925 0.94379 0.96334 0.97232 0.99221 0.99615 1.00342 1.00708 1.00993 1.01874 1.03705 1.07124 1.07465 1.10301 1.12145 1.13724 1.13816 1.14980 1.17616 1.18027 1.20968 1.22356 1.23433 1.24996 1.25814 1.30458 1.31256 1.33581 1.35077 1.35779 1.38313 1.40048 1.40433 1.41623 1.43275 1.45640 1.46350 1.47038 1.47201 1.47485 1.47843 1.48254 1.49664 1.54587 1.54829 1.55873 1.56530 1.58174 1.58417 1.58620 1.59159 1.60039 1.60614 1.61361 1.63333 1.63503 1.65059 1.65923 1.67547 1.68510 1.68567 1.69714 1.71217 1.72795 1.75739 1.76245 1.77400 1.77669 1.77924 1.80758 1.81453 1.82848 1.82853 1.84495 1.86868 1.88483 1.90933 1.91988 1.93960 1.95242 1.97492 1.98355 1.98917 2.03535 2.05025 2.05963 2.09121 2.09487 2.12661 2.14000 2.14108 2.14951 2.16206 2.16316 2.19114 2.20683 2.23048 2.24156 2.25643 2.29726 2.30732 2.32857 2.33996 2.35867 2.36849 2.37754 2.38545 2.40451 2.40577 2.46154 2.46226 2.47848 2.47902 2.47944 2.49271 2.51695 2.52093 2.52355 2.53098 2.53880 2.55235 2.55774 2.56581 2.57529 2.57979 2.60461 2.61364 2.61630 2.63703 2.64023 2.64745 2.65830 2.70316 2.70935 2.71075 2.71606 2.72503 2.72984 2.73656 2.75563 2.75638 2.77174 2.77603 2.81978 2.84496 2.84702 2.86734 2.87899 2.88273 2.88493 2.89265 2.91922 2.92890 2.94192 2.94443 2.97151 2.99749 3.00239 3.01391 3.06697 3.16867 3.18755 3.25347 3.27007 3.29799 3.35647 3.36517 3.47323 3.55238 3.59454 3.60943 3.64459 3.65777 3.72130 3.77451 3.79421 3.80035 3.80812 3.81302 3.83543 3.84736 3.85402 3.85622 3.92891 3.93090 3.94596 3.96603 3.97776 4.11495 4.11566 4.30178 4.32165 4.33249 4.45458 4.47437 4.78555 4.80517 4.86220 4.88223 5.14167 5.25095 5.32479 9.78124 23.79416 23.82048 23.83323 23.86595 23.89730 23.97124 23.97693 23.98067 23.99664 25.82155 26.15754 26.63054 35.50268 35.61841 35.67484 35.72408 35.75054 215.77436 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 Cl N N N N N 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 0.369646 -0.222291 -0.222290 -0.293662 -0.086279 -0.086279 -0.083109 -0.083105 -0.528551 -0.449653 -0.449649 -0.528549 0.070176 0.070159 -0.412516 0.172615 0.172616 0.342478 0.342480 0.161160 0.156605 0.164603 0.158593 0.154827 0.157094 0.158594 0.154825 0.157094 0.156605 0.164603 0.161159 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 Cl N N N N N C C C C C C C C C 0.369646 0.120187 0.120190 -0.293662 -0.086279 -0.086279 0.089507 0.089511 -0.046183 0.020862 0.020864 -0.046182 0.070176 0.070159 -0.412516 -0.00000 3.78692467e-04 -2.93974635e+00 2.09226676e-02 2.66472680e+02 8.64338285e-04 2.58035092e+02 3.87028898e-04 4.82141405e+00 1.63155219e+02 -9.2093 -0.0023 -0.0017 -0.0014 1.2158 9.4372 37.3403 47.2533 53.9692 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.3012 47.2495 53.9690 67.8446 76.0166 143.0148 161.6782 168.3210 189.3841 224.7535 236.2854 236.5693 264.1594 273.9915 294.9164 348.3307 353.8854 406.9541 417.9705 464.1965 469.7516 486.2565 490.1493 506.2382 560.5016 673.7254 684.5276 709.1691 744.5486 810.1595 837.8336 867.6250 895.2819 946.6203 946.6814 959.7722 963.9787 972.0838 975.1396 1023.7451 1120.4556 1144.8530 1149.4659 1164.9883 1184.5925 1187.6423 1192.8437 1258.4124 1272.2909 1338.2773 1343.3574 1364.2216 1367.2827 1397.2163 1397.3740 1414.2964 1414.7114 1421.9211 1426.7849 1472.1843 1472.7212 1474.1772 1474.6235 1482.5346 1483.0058 1489.8096 1490.9475 1529.4224 1537.1320 1598.1495 1604.8510 3022.9316 3022.9520 3026.5685 3026.6298 3071.3800 3071.6217 3088.5822 3088.6290 3099.1420 3099.1731 3104.4907 3105.2575 3108.0327 3108.0574 3593.3858 3594.5031 2.7699 2.6086 5.1318 3.6355 3.3829 4.3496 8.3760 9.5686 6.1323 3.2510 1.0919 1.0258 1.1141 1.1918 3.6338 2.9657 2.9169 4.1339 2.9338 2.7154 2.4030 1.5290 1.1657 2.6025 3.8374 12.1253 7.8462 5.2544 10.0140 11.0644 3.2300 2.4405 3.6654 1.2181 1.2172 1.5275 1.4425 1.9092 5.8608 2.8361 4.5302 2.0442 2.2690 2.4776 2.3793 1.8936 2.0488 3.6705 2.9883 1.6812 1.4639 1.4102 1.3344 1.2674 1.2671 1.2720 1.2516 1.8028 1.8781 1.0507 1.0488 1.0521 1.0508 1.0745 1.0747 1.0675 1.0615 3.8034 2.9793 5.3704 5.9153 1.0362 1.0362 1.0373 1.0373 1.0875 1.0875 1.1017 1.1017 1.0988 1.0988 1.1020 1.1019 1.1021 1.1021 1.0776 1.0779 0.0023 0.0034 0.0088 0.0099 0.0115 0.0524 0.1290 0.1597 0.1296 0.0968 0.0359 0.0338 0.0458 0.0527 0.1862 0.2120 0.2152 0.4034 0.3020 0.3447 0.3124 0.2130 0.1650 0.3930 0.7103 3.2427 2.1662 1.5570 3.2707 4.2788 1.3359 1.0824 1.7310 0.6431 0.6427 0.8290 0.7898 1.0630 3.2835 1.7512 3.3509 1.5786 1.7664 1.9812 1.9672 1.5737 1.7176 3.4247 2.8500 1.7740 1.5565 1.5463 1.4698 1.4578 1.4578 1.4990 1.4759 2.1476 2.2526 1.3417 1.3402 1.3471 1.3463 1.3914 1.3926 1.3960 1.3903 5.2418 4.1475 8.0815 8.9763 5.5789 5.5790 5.5984 5.5988 6.0444 6.0455 6.1923 6.1923 6.2180 6.2182 6.2574 6.2601 6.2728 6.2728 8.1978 8.2057 0.6969 0.0143 4.5855 0.1717 0.7034 0.3211 4.0246 4.9821 8.9361 0.0024 0.1550 0.4197 0.4559 0.0008 13.5391 0.0091 7.4467 25.2684 3.0577 3.5862 18.7306 252.8986 85.3243 45.1980 7.1891 2.2126 4.3018 23.7431 2.4181 69.9299 70.9378 1.0026 45.1807 5.4768 2.4480 0.0899 0.8595 4.4353 30.4783 199.8486 14.1968 65.5089 46.5432 195.4523 58.5286 137.3726 5.8151 61.1295 74.7297 297.4721 14.3525 208.7983 42.0645 5.4502 35.6586 66.3394 1.4592 267.1948 6.9355 3.6237 0.7746 41.5899 5.7635 54.2485 33.8253 94.7247 51.9668 2797.7713 480.2984 851.6869 662.5717 43.2318 19.8764 50.4033 20.0541 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.902,-.001,-.1352;-.4181,-2.3115,.262;-.4172,2.3127,.252;-.4905,.0007,.2662;1.5813,1.189,.0625;1.5808,-1.1893,.0677;-1.8786,-2.4855,.231;-1.8777,2.4871,.2203;-2.2133,-3.8729,.7713;-2.4327,-2.2724,-1.1803;-2.4319,2.2683,-1.1901;-2.2119,3.877,.7546;.2187,-1.1334,.1939;.2191,1.1341,.189;2.1357,-.0004,.0195;-2.3046,-1.7321,.8958;-2.3039,1.7368,.8883;.1538,-3.1336,.1203;.155,3.1341,.1067;-1.7622,-4.6505,.1458;-1.8517,-3.9976,1.7951;-3.2953,-4.0214,.7672;-2.0352,-3.0279,-1.8651;-2.1668,-1.2831,-1.5588;-3.5231,-2.3553,-1.1709;-2.0341,3.0206,-1.8781;-2.1664,1.2772,-1.5643;-3.5222,2.3516,-1.181;-1.8501,4.006,1.7779;-3.2938,4.0259,.7499;-1.7605,4.6517,.1258; oldchk=/home/davidvar/Almacen/Triazines/Propazine/gaussian/water/CONF5/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Propazine/ CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 14 14 14 14 14 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 34.9688527 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 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 3 2 2 2 2 2 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 14.2400000 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 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 449 A 434 A 434 685 449 61 61 1124.2560806373 31 31 31 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 -0.0278766209 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.915227 0.000000 4.915224 4.624189 0.000000 4.410878 2.313261 2.313261 0.000000 2.615540 4.036112 2.300611 2.397072 0.000000 2.615543 2.300611 4.036113 2.397073 2.378232 0.000000 6.302576 1.471171 5.015828 2.847591 5.049805 3.697915 0.000000 6.302579 5.015834 1.471171 2.847596 3.697918 5.049813 4.972594 0.000000 7.294586 2.433176 6.462001 4.269380 6.365835 4.700290 1.526073 6.392660 0.000000 6.810361 2.478044 5.209369 3.321394 5.444093 4.340449 1.531156 4.992336 2.533469 0.000000 6.810412 5.209431 2.478045 3.321441 4.340480 5.444161 4.992371 1.531156 6.450489 4.540719 0.000000 7.294570 6.461990 2.433175 4.269371 4.700282 6.365822 6.392652 1.526073 7.749909 6.450461 2.533469 0.000000 3.867522 1.340875 3.504780 1.339519 2.695788 1.369137 2.495608 4.183738 3.708493 3.196243 4.529086 5.596970 0.000000 3.867521 3.504780 1.340875 1.339519 1.369137 2.695789 4.183730 2.495610 5.596983 4.529010 3.196255 3.708490 2.267541 0.000000 1.773114 3.452794 3.452794 2.637784 1.312892 1.312892 4.725996 4.726002 5.871602 5.241425 5.241479 5.871591 2.233631 2.233632 0.000000 6.525444 2.072715 4.509624 2.586386 4.932194 4.009590 1.091283 4.294181 2.146390 2.149102 4.513286 5.611598 2.686597 3.883758 4.845874 0.000000 6.525429 4.509607 2.072716 2.586372 4.009583 4.932176 4.294168 1.091283 5.611598 4.513248 2.149103 2.146388 3.883736 2.686595 4.845861 3.468821 0.000000 4.891605 1.011494 5.477785 3.203163 4.552555 2.412412 2.136139 5.977445 2.563925 3.020487 6.130544 7.426151 2.002637 4.268818 3.708828 2.934180 5.509160 0.000000 4.891604 5.477788 1.011494 3.203166 2.412415 4.552561 5.977440 2.136139 7.426163 6.130484 3.020486 2.563923 4.268822 2.002638 3.708832 5.509178 2.934181 6.267700 0.000000 7.333474 2.700200 7.092690 4.823347 6.729387 4.812676 2.169824 7.138927 1.095161 2.804181 7.078303 8.560996 4.036826 6.114661 6.069016 3.061656 6.453015 2.443864 8.017227 0.000000 7.266639 2.692325 6.652768 4.491830 6.456607 4.759519 2.175694 6.673288 1.092938 3.488138 6.964896 7.951241 3.879943 5.762191 5.918598 2.479267 5.823238 2.751991 7.598573 1.776013 0.000000 8.293392 3.384934 6.976420 4.929016 7.171207 5.682221 2.157270 6.683577 1.092160 2.756075 6.643562 7.972409 4.584513 6.266224 6.798834 2.497878 5.844170 3.619849 7.971319 1.769845 1.772383 0.000000 6.885159 2.766393 5.968427 4.012563 5.880165 4.493531 2.170840 5.898245 2.774214 1.094363 5.353726 7.387268 3.592855 5.159798 5.487638 3.061709 5.509552 2.957110 6.830408 2.598288 3.790902 3.082847 0.000000 6.364033 2.725959 4.389736 2.790792 4.773626 4.086416 2.175383 4.178926 3.484052 1.092145 3.580278 5.655131 2.963921 3.819693 4.758969 2.499094 3.889279 3.410103 5.260756 3.795890 4.326274 3.765958 1.776367 0.000000 7.857972 3.419958 5.784609 4.100290 6.335427 5.379927 2.164878 5.300223 2.791162 1.093517 4.750653 6.653497 4.166122 5.294290 6.243767 2.478795 4.740455 3.973940 6.730058 3.178398 3.779943 2.565939 1.774234 1.771913 0.000000 6.885228 5.968502 2.766393 4.012617 4.493572 5.880253 5.898286 2.170841 7.387301 5.353728 1.094363 2.774213 5.159890 3.592869 5.487709 5.509595 3.061710 6.830483 2.957108 7.938279 7.923501 7.627518 6.048550 4.317593 5.623000 0.000000 6.364102 4.389825 2.725960 2.790861 4.086457 4.773722 4.178976 2.175383 5.655170 3.580279 1.092144 3.484052 3.819802 2.963938 4.759042 3.889333 2.499096 5.260842 3.410103 6.182676 6.261693 5.897987 4.317590 2.560302 3.897539 1.776367 0.000000 7.858018 5.784669 3.419959 4.100331 5.379954 6.335490 5.300260 2.164878 6.653523 4.750677 1.093516 2.791162 5.294359 4.166132 6.243815 4.740488 2.478795 6.730118 3.973939 7.340825 7.208412 6.668051 5.623025 3.897574 4.706973 1.774235 1.771913 0.000000 7.266590 6.652726 2.692322 4.491799 4.759492 6.456557 6.673261 2.175694 7.951230 6.964852 3.488138 1.092938 5.762139 3.879933 5.918555 5.823224 2.479265 7.598529 2.751988 8.809416 8.003659 8.218870 7.923450 6.261635 7.208381 3.790901 4.326274 3.779943 0.000000 8.293381 6.976414 3.384933 4.929011 5.682217 7.171200 6.683574 2.157270 7.972408 6.643553 2.756076 1.092160 6.266217 4.584511 6.798827 5.844169 2.497876 7.971312 3.619847 8.831242 8.218873 8.047382 7.627506 5.897974 6.668043 3.082847 3.765959 2.565940 1.772383 0.000000 7.333475 7.092695 2.700198 4.823351 4.812678 6.729394 7.138928 2.169823 8.561003 7.078277 2.804180 1.095161 6.114668 4.036826 6.069020 6.453024 3.061655 8.017232 2.443862 9.302217 8.809438 8.831244 7.938247 6.182640 7.340796 2.598287 3.795889 3.178397 1.776013 1.769845 0.000000 C9H16ClN5 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 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0005,4.0408,.2061;-2.3121,-.2738,-.2419;2.3121,-.2732,-.2418;0,-.3463,-.252;1.1889,1.7227,-.0241;-1.1893,1.7224,-.0241;-2.4861,-1.7346,-.2294;2.4865,-1.734,-.2294;-3.8747,-2.0623,-.7709;-2.2701,-2.3069,1.1743;2.2707,-2.3064,1.1743;3.8752,-2.0613,-.7709;-1.1338,.362,-.1681;1.1337,.3623,-.168;-.0003,2.2766,.0286;-1.7342,-2.152,-.9012;1.7347,-2.1515,-.9012;-3.1339,.2962,-.0909;3.1338,.297,-.0909;-4.6509,-1.6192,-.138;-4.0016,-1.6874,-1.7897;-4.0233,-3.1442,-.7804;-3.024,-1.9182,1.8657;-1.2799,-2.0459,1.554;-2.353,-3.397,1.151;3.0245,-1.9175,1.8657;1.2804,-2.0456,1.554;2.3539,-3.3965,1.1509;4.002,-1.6863,-1.7897;4.0241,-3.1432,-.7805;4.6513,-1.618,-.138; 0.4606547 0.4295465 0.2384746 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= 434 RedAO= T EigKep= 1.54D-05 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 445 445 445 445 445 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1086.85160825842 -1086.85160826 1 1.083001852750e+03 -4.799881362509e+03 1.505796919716e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324208877 LenY= 11324006827 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. PT140.100S 2023-03-10T20:27:58.000 -101.55999 -14.34079 -14.34078 -14.31802 -14.31800 -14.30869 -10.30733 -10.29240 -10.29239 -10.21063 -10.21063 -10.15655 -10.15655 -10.15290 -10.15290 -9.47510 -7.23937 -7.23030 -7.22943 -1.04641 -0.97673 -0.95537 -0.89678 -0.88477 -0.84238 -0.78039 -0.78002 -0.68955 -0.68732 -0.66632 -0.66018 -0.61876 -0.58667 -0.57075 -0.55646 -0.50303 -0.48552 -0.47607 -0.45951 -0.45337 -0.44776 -0.44247 -0.41695 -0.41549 -0.39449 -0.38634 -0.38586 -0.37897 -0.37845 -0.37268 -0.37014 -0.35133 -0.34263 -0.34150 -0.33850 -0.33196 -0.30810 -0.28940 -0.27904 -0.25268 -0.24674 -0.03061 -0.01619 0.00114 0.00841 0.01748 0.01814 0.02513 0.03526 0.03755 0.04517 0.04599 0.05455 0.05886 0.05971 0.06833 0.07121 0.07548 0.07993 0.08242 0.08583 0.08819 0.09484 0.10312 0.10440 0.10769 0.10773 0.11660 0.11845 0.12441 0.12597 0.12956 0.13757 0.13907 0.14401 0.14526 0.15657 0.15920 0.16601 0.17173 0.17221 0.18099 0.18099 0.18853 0.19105 0.19371 0.19896 0.20201 0.20965 0.21032 0.21795 0.21857 0.22314 0.22874 0.23063 0.23645 0.23928 0.24329 0.24913 0.24968 0.25356 0.25698 0.25811 0.25986 0.26677 0.26797 0.27173 0.27412 0.27746 0.28329 0.28970 0.29627 0.30270 0.30622 0.31208 0.31468 0.31841 0.32310 0.32695 0.33958 0.34296 0.34942 0.35340 0.36270 0.37088 0.37128 0.37504 0.38809 0.39943 0.40647 0.40788 0.41627 0.43257 0.43600 0.44184 0.45312 0.46678 0.47689 0.48315 0.49959 0.50925 0.51735 0.52236 0.52884 0.53399 0.54235 0.56115 0.56318 0.57406 0.58198 0.58571 0.58794 0.61335 0.61567 0.61783 0.64125 0.64128 0.64778 0.65120 0.65501 0.65565 0.68384 0.68535 0.69548 0.69694 0.70734 0.71847 0.72291 0.72376 0.73735 0.74378 0.74403 0.76606 0.76989 0.77358 0.78462 0.79408 0.79456 0.81900 0.82462 0.84050 0.84741 0.84911 0.85713 0.86315 0.87279 0.87508 0.88924 0.89160 0.90622 0.90907 0.91661 0.93456 0.93925 0.94379 0.96334 0.97232 0.99221 0.99615 1.00342 1.00708 1.00993 1.01874 1.03705 1.07124 1.07465 1.10301 1.12145 1.13724 1.13816 1.14980 1.17617 1.18027 1.20968 1.22356 1.23433 1.24996 1.25814 1.30458 1.31256 1.33581 1.35077 1.35779 1.38313 1.40048 1.40433 1.41623 1.43275 1.45640 1.46350 1.47038 1.47201 1.47485 1.47843 1.48254 1.49664 1.54587 1.54829 1.55873 1.56530 1.58174 1.58417 1.58620 1.59159 1.60039 1.60614 1.61361 1.63333 1.63503 1.65059 1.65923 1.67547 1.68510 1.68567 1.69714 1.71217 1.72795 1.75739 1.76245 1.77400 1.77669 1.77924 1.80758 1.81453 1.82848 1.82853 1.84495 1.86868 1.88483 1.90933 1.91988 1.93960 1.95242 1.97492 1.98355 1.98917 2.03535 2.05025 2.05963 2.09121 2.09487 2.12661 2.14000 2.14108 2.14951 2.16206 2.16316 2.19114 2.20683 2.23048 2.24156 2.25643 2.29726 2.30732 2.32857 2.33996 2.35867 2.36849 2.37754 2.38545 2.40451 2.40577 2.46154 2.46226 2.47848 2.47902 2.47944 2.49271 2.51695 2.52093 2.52355 2.53098 2.53880 2.55235 2.55775 2.56581 2.57529 2.57979 2.60461 2.61364 2.61630 2.63703 2.64023 2.64745 2.65830 2.70316 2.70935 2.71075 2.71606 2.72503 2.72984 2.73656 2.75563 2.75638 2.77174 2.77603 2.81978 2.84496 2.84702 2.86734 2.87899 2.88273 2.88493 2.89265 2.91922 2.92890 2.94192 2.94443 2.97151 2.99749 3.00239 3.01391 3.06697 3.16867 3.18755 3.25347 3.27007 3.29799 3.35647 3.36517 3.47323 3.55238 3.59454 3.60943 3.64459 3.65777 3.72130 3.77451 3.79421 3.80035 3.80812 3.81302 3.83543 3.84736 3.85402 3.85622 3.92891 3.93090 3.94596 3.96603 3.97776 4.11495 4.11566 4.30178 4.32165 4.33249 4.45458 4.47437 4.78555 4.80517 4.86220 4.88223 5.14167 5.25095 5.32479 9.78124 23.79416 23.82048 23.83322 23.86595 23.89730 23.97124 23.97693 23.98067 23.99664 25.82155 26.15754 26.63054 35.50268 35.61841 35.67484 35.72408 35.75054 215.77436 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 Cl N N N N N 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 0.369646 -0.222291 -0.222290 -0.293662 -0.086279 -0.086279 -0.083109 -0.083105 -0.528551 -0.449653 -0.449649 -0.528549 0.070176 0.070159 -0.412517 0.172615 0.172616 0.342478 0.342480 0.161160 0.156605 0.164603 0.158593 0.154827 0.157094 0.158594 0.154825 0.157094 0.156605 0.164603 0.161159 -0.00000 0.0010 -7.4721 0.0532 7.4723 -78.9714 -109.1712 -99.8996 0.0037 -0.0002 0.2618 17.0427 -13.1571 -3.8855 0.0037 -0.0002 0.2618 0.0121 -61.7726 -2.6488 0.0001 -31.5381 0.6161 -0.0002 2.1670 -4.7033 0.0005 -2711.1998 -2946.8944 -359.1617 0.0269 -0.0027 0.0073 12.8115 -0.0014 9.5569 -970.1081 -560.2642 -554.6122 7.9486 -0.0009 0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA DAVIDVAR 2023-03-10T00:00:00.000 0 Wavefunction Propazine/ CONF5water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1086.8516083 RMSD=7.354e-09 Dipole=-2.9392321,0.0004272,-0.0588742 Quadrupole=-9.7758427,12.6707329,-2.8948901,0.0034894,-0.2835422,-0.0334052 PG=C01 [X(C9H16Cl1N5)] 0 3.9020368122 -0.0010065158 -0.1351937465 0 -0.4180896394 -2.3114573459 0.2620206197 0 -0.4172408978 2.3127207981 0.2520136004 0 -0.490537049 0.0006650912 0.2662214334 0 1.5812726637 1.1889625344 0.0624855094 0 1.5808386586 -1.1892640392 0.0676544982 0 -1.8786065628 -2.4854560793 0.2310470525 0 -1.8776943017 2.487126698 0.2203347901 0 -2.2133317383 -3.8728968787 0.7712931706 0 -2.4327314985 -2.2724393111 -1.1803383238 0 -2.4319396079 2.268268952 -1.1901095046 0 -2.2118870118 3.8769944386 0.7546384874 0 0.2186804381 -1.1333949042 0.1939115664 0 0.2190920002 1.1341408512 0.1889598493 0 2.1356869513 -0.0003507497 0.0195395626 0 -2.3045717145 -1.7320629934 0.8957659967 0 -2.3039211724 1.7367496048 0.8882895211 0 0.1538042374 -3.1336244943 0.1202508184 0 0.154953346 3.1340603781 0.1067037842 0 -1.7621747651 -4.6504771608 0.1458301921 0 -1.8516547859 -3.9976452901 1.7950808638 0 -3.2953346297 -4.0214410641 0.7671883424 0 -2.0352018143 -3.0278976966 -1.8650883032 0 -2.166778432 -1.2830891106 -1.5588023101 0 -3.5230602414 -2.3553435696 -1.1709296251 0 -2.0341490379 3.0206379524 -1.8781018063 0 -2.1663659144 1.2772069677 -1.5643371373 0 -3.5222371286 2.3516184063 -1.181025719 0 -1.8501321622 4.0059953888 1.7778715532 0 -3.2938346441 4.025922558 0.7499285144 0 -1.7604599449 4.6517186319 0.1258351448 Gaussian 16 10-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C9H16ClN5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.902,-.001,-.1352;-.4181,-2.3115,.262;-.4172,2.3127,.252;-.4905,.0007,.2662;1.5813,1.189,.0625;1.5808,-1.1893,.0677;-1.8786,-2.4855,.231;-1.8777,2.4871,.2203;-2.2133,-3.8729,.7713;-2.4327,-2.2724,-1.1803;-2.4319,2.2683,-1.1901;-2.2119,3.877,.7546;.2187,-1.1334,.1939;.2191,1.1341,.189;2.1357,-.0004,.0195;-2.3046,-1.7321,.8958;-2.3039,1.7368,.8883;.1538,-3.1336,.1203;.155,3.1341,.1067;-1.7622,-4.6505,.1458;-1.8517,-3.9976,1.7951;-3.2953,-4.0214,.7672;-2.0352,-3.0279,-1.8651;-2.1668,-1.2831,-1.5588;-3.5231,-2.3553,-1.1709;-2.0341,3.0206,-1.8781;-2.1664,1.2772,-1.5643;-3.5222,2.3516,-1.181;-1.8501,4.006,1.7779;-3.2938,4.0259,.7499;-1.7605,4.6517,.1258; oldchk=/home/davidvar/Almacen/Triazines/Propazine/gaussian/water/CONF5/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Propazine/ CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 14 14 14 14 14 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 34.9688527 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 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 3 2 2 2 2 2 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 14.2400000 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 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 449 A 434 A 434 685 449 61 61 1124.2560806373 31 31 31 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 -0.0278766209 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.915227 0.000000 4.915224 4.624189 0.000000 4.410878 2.313261 2.313261 0.000000 2.615540 4.036112 2.300611 2.397072 0.000000 2.615543 2.300611 4.036113 2.397073 2.378232 0.000000 6.302576 1.471171 5.015828 2.847591 5.049805 3.697915 0.000000 6.302579 5.015834 1.471171 2.847596 3.697918 5.049813 4.972594 0.000000 7.294586 2.433176 6.462001 4.269380 6.365835 4.700290 1.526073 6.392660 0.000000 6.810361 2.478044 5.209369 3.321394 5.444093 4.340449 1.531156 4.992336 2.533469 0.000000 6.810412 5.209431 2.478045 3.321441 4.340480 5.444161 4.992371 1.531156 6.450489 4.540719 0.000000 7.294570 6.461990 2.433175 4.269371 4.700282 6.365822 6.392652 1.526073 7.749909 6.450461 2.533469 0.000000 3.867522 1.340875 3.504780 1.339519 2.695788 1.369137 2.495608 4.183738 3.708493 3.196243 4.529086 5.596970 0.000000 3.867521 3.504780 1.340875 1.339519 1.369137 2.695789 4.183730 2.495610 5.596983 4.529010 3.196255 3.708490 2.267541 0.000000 1.773114 3.452794 3.452794 2.637784 1.312892 1.312892 4.725996 4.726002 5.871602 5.241425 5.241479 5.871591 2.233631 2.233632 0.000000 6.525444 2.072715 4.509624 2.586386 4.932194 4.009590 1.091283 4.294181 2.146390 2.149102 4.513286 5.611598 2.686597 3.883758 4.845874 0.000000 6.525429 4.509607 2.072716 2.586372 4.009583 4.932176 4.294168 1.091283 5.611598 4.513248 2.149103 2.146388 3.883736 2.686595 4.845861 3.468821 0.000000 4.891605 1.011494 5.477785 3.203163 4.552555 2.412412 2.136139 5.977445 2.563925 3.020487 6.130544 7.426151 2.002637 4.268818 3.708828 2.934180 5.509160 0.000000 4.891604 5.477788 1.011494 3.203166 2.412415 4.552561 5.977440 2.136139 7.426163 6.130484 3.020486 2.563923 4.268822 2.002638 3.708832 5.509178 2.934181 6.267700 0.000000 7.333474 2.700200 7.092690 4.823347 6.729387 4.812676 2.169824 7.138927 1.095161 2.804181 7.078303 8.560996 4.036826 6.114661 6.069016 3.061656 6.453015 2.443864 8.017227 0.000000 7.266639 2.692325 6.652768 4.491830 6.456607 4.759519 2.175694 6.673288 1.092938 3.488138 6.964896 7.951241 3.879943 5.762191 5.918598 2.479267 5.823238 2.751991 7.598573 1.776013 0.000000 8.293392 3.384934 6.976420 4.929016 7.171207 5.682221 2.157270 6.683577 1.092160 2.756075 6.643562 7.972409 4.584513 6.266224 6.798834 2.497878 5.844170 3.619849 7.971319 1.769845 1.772383 0.000000 6.885159 2.766393 5.968427 4.012563 5.880165 4.493531 2.170840 5.898245 2.774214 1.094363 5.353726 7.387268 3.592855 5.159798 5.487638 3.061709 5.509552 2.957110 6.830408 2.598288 3.790902 3.082847 0.000000 6.364033 2.725959 4.389736 2.790792 4.773626 4.086416 2.175383 4.178926 3.484052 1.092145 3.580278 5.655131 2.963921 3.819693 4.758969 2.499094 3.889279 3.410103 5.260756 3.795890 4.326274 3.765958 1.776367 0.000000 7.857972 3.419958 5.784609 4.100290 6.335427 5.379927 2.164878 5.300223 2.791162 1.093517 4.750653 6.653497 4.166122 5.294290 6.243767 2.478795 4.740455 3.973940 6.730058 3.178398 3.779943 2.565939 1.774234 1.771913 0.000000 6.885228 5.968502 2.766393 4.012617 4.493572 5.880253 5.898286 2.170841 7.387301 5.353728 1.094363 2.774213 5.159890 3.592869 5.487709 5.509595 3.061710 6.830483 2.957108 7.938279 7.923501 7.627518 6.048550 4.317593 5.623000 0.000000 6.364102 4.389825 2.725960 2.790861 4.086457 4.773722 4.178976 2.175383 5.655170 3.580279 1.092144 3.484052 3.819802 2.963938 4.759042 3.889333 2.499096 5.260842 3.410103 6.182676 6.261693 5.897987 4.317590 2.560302 3.897539 1.776367 0.000000 7.858018 5.784669 3.419959 4.100331 5.379954 6.335490 5.300260 2.164878 6.653523 4.750677 1.093516 2.791162 5.294359 4.166132 6.243815 4.740488 2.478795 6.730118 3.973939 7.340825 7.208412 6.668051 5.623025 3.897574 4.706973 1.774235 1.771913 0.000000 7.266590 6.652726 2.692322 4.491799 4.759492 6.456557 6.673261 2.175694 7.951230 6.964852 3.488138 1.092938 5.762139 3.879933 5.918555 5.823224 2.479265 7.598529 2.751988 8.809416 8.003659 8.218870 7.923450 6.261635 7.208381 3.790901 4.326274 3.779943 0.000000 8.293381 6.976414 3.384933 4.929011 5.682217 7.171200 6.683574 2.157270 7.972408 6.643553 2.756076 1.092160 6.266217 4.584511 6.798827 5.844169 2.497876 7.971312 3.619847 8.831242 8.218873 8.047382 7.627506 5.897974 6.668043 3.082847 3.765959 2.565940 1.772383 0.000000 7.333475 7.092695 2.700198 4.823351 4.812678 6.729394 7.138928 2.169823 8.561003 7.078277 2.804180 1.095161 6.114668 4.036826 6.069020 6.453024 3.061655 8.017232 2.443862 9.302217 8.809438 8.831244 7.938247 6.182640 7.340796 2.598287 3.795889 3.178397 1.776013 1.769845 0.000000 C9H16ClN5 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 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0005,4.0408,.2061;-2.3121,-.2738,-.2419;2.3121,-.2732,-.2418;0,-.3463,-.252;1.1889,1.7227,-.0241;-1.1893,1.7224,-.0241;-2.4861,-1.7346,-.2294;2.4865,-1.734,-.2294;-3.8747,-2.0623,-.7709;-2.2701,-2.3069,1.1743;2.2707,-2.3064,1.1743;3.8752,-2.0613,-.7709;-1.1338,.362,-.1681;1.1337,.3623,-.168;-.0003,2.2766,.0286;-1.7342,-2.152,-.9012;1.7347,-2.1515,-.9012;-3.1339,.2962,-.0909;3.1338,.297,-.0909;-4.6509,-1.6192,-.138;-4.0016,-1.6874,-1.7897;-4.0233,-3.1442,-.7804;-3.024,-1.9182,1.8657;-1.2799,-2.0459,1.554;-2.353,-3.397,1.151;3.0245,-1.9175,1.8657;1.2804,-2.0456,1.554;2.3539,-3.3965,1.1509;4.002,-1.6863,-1.7897;4.0241,-3.1432,-.7805;4.6513,-1.618,-.138; 0.4606547 0.4295465 0.2384746 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= 434 RedAO= T EigKep= 1.54D-05 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 445 445 445 445 445 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1086.85160825842 -1086.85160826 1 1.083001852750e+03 -4.799881362509e+03 1.505796919716e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324208877 LenY= 11324006827 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 5.0215 246.91 0.0496 0.000 60 63 0.26310 61 62 0.64814 -1086.66707244 2 Singlet-A 5.2969 234.07 0.0009 0.000 59 62 -0.25585 60 62 0.62889 61 63 0.18703 3 Singlet-A 5.5027 225.31 0.0113 0.000 59 62 0.64761 60 62 0.20841 61 63 0.17984 4 Singlet-A 5.6317 220.15 0.0085 0.000 58 62 0.65108 59 63 -0.24684 5 Singlet-A 5.7265 216.51 0.2303 0.000 58 62 0.24444 59 63 0.47456 60 63 -0.42350 61 62 0.15924 6 Singlet-A 5.7531 215.51 0.3216 0.000 59 62 -0.10506 60 62 -0.23227 61 63 0.64451 7 Singlet-A 5.9135 209.66 0.4822 0.000 59 63 0.44187 60 63 0.46870 61 62 -0.19184 61 64 -0.14974 8 Singlet-A 5.9703 207.67 0.0204 0.000 61 64 0.67087 9 Singlet-A 6.0454 205.09 0.0049 0.000 61 65 0.67093 61 66 0.14838 10 Singlet-A 6.1422 201.86 0.0065 0.000 60 64 0.66068 60 65 0.14619 61 67 -0.16255 PT5476.300S 2023-03-10T20:39:25.000 -101.55999 -14.34079 -14.34078 -14.31802 -14.31800 -14.30869 -10.30733 -10.29240 -10.29239 -10.21063 -10.21063 -10.15655 -10.15655 -10.15290 -10.15290 -9.47510 -7.23937 -7.23030 -7.22943 -1.04641 -0.97673 -0.95537 -0.89678 -0.88477 -0.84238 -0.78039 -0.78002 -0.68955 -0.68732 -0.66632 -0.66018 -0.61876 -0.58667 -0.57075 -0.55646 -0.50303 -0.48552 -0.47607 -0.45951 -0.45337 -0.44776 -0.44247 -0.41695 -0.41549 -0.39449 -0.38634 -0.38586 -0.37897 -0.37845 -0.37268 -0.37014 -0.35133 -0.34263 -0.34150 -0.33850 -0.33196 -0.30810 -0.28940 -0.27904 -0.25268 -0.24674 -0.03061 -0.01619 0.00114 0.00841 0.01748 0.01814 0.02513 0.03526 0.03755 0.04517 0.04599 0.05455 0.05886 0.05971 0.06833 0.07121 0.07548 0.07993 0.08242 0.08583 0.08819 0.09484 0.10312 0.10440 0.10769 0.10773 0.11660 0.11845 0.12441 0.12597 0.12956 0.13757 0.13907 0.14401 0.14526 0.15657 0.15920 0.16601 0.17173 0.17221 0.18099 0.18099 0.18853 0.19105 0.19371 0.19896 0.20201 0.20965 0.21032 0.21795 0.21857 0.22314 0.22874 0.23063 0.23645 0.23928 0.24329 0.24913 0.24968 0.25356 0.25698 0.25811 0.25986 0.26677 0.26797 0.27173 0.27412 0.27746 0.28329 0.28970 0.29627 0.30270 0.30622 0.31208 0.31468 0.31841 0.32310 0.32695 0.33958 0.34296 0.34942 0.35340 0.36270 0.37088 0.37128 0.37504 0.38809 0.39943 0.40647 0.40788 0.41627 0.43257 0.43600 0.44184 0.45312 0.46678 0.47689 0.48315 0.49959 0.50925 0.51735 0.52236 0.52884 0.53399 0.54235 0.56115 0.56318 0.57406 0.58198 0.58571 0.58794 0.61335 0.61567 0.61783 0.64125 0.64128 0.64778 0.65120 0.65501 0.65565 0.68384 0.68535 0.69548 0.69694 0.70734 0.71847 0.72291 0.72376 0.73735 0.74378 0.74403 0.76606 0.76989 0.77358 0.78462 0.79408 0.79456 0.81900 0.82462 0.84050 0.84741 0.84911 0.85713 0.86315 0.87279 0.87508 0.88924 0.89160 0.90622 0.90907 0.91661 0.93456 0.93925 0.94379 0.96334 0.97232 0.99221 0.99615 1.00342 1.00708 1.00993 1.01874 1.03705 1.07124 1.07465 1.10301 1.12145 1.13724 1.13816 1.14980 1.17617 1.18027 1.20968 1.22356 1.23433 1.24996 1.25814 1.30458 1.31256 1.33581 1.35077 1.35779 1.38313 1.40048 1.40433 1.41623 1.43275 1.45640 1.46350 1.47038 1.47201 1.47485 1.47843 1.48254 1.49664 1.54587 1.54829 1.55873 1.56530 1.58174 1.58417 1.58620 1.59159 1.60039 1.60614 1.61361 1.63333 1.63503 1.65059 1.65923 1.67547 1.68510 1.68567 1.69714 1.71217 1.72795 1.75739 1.76245 1.77400 1.77669 1.77924 1.80758 1.81453 1.82848 1.82853 1.84495 1.86868 1.88483 1.90933 1.91988 1.93960 1.95242 1.97492 1.98355 1.98917 2.03535 2.05025 2.05963 2.09121 2.09487 2.12661 2.14000 2.14108 2.14951 2.16206 2.16316 2.19114 2.20683 2.23048 2.24156 2.25643 2.29726 2.30732 2.32857 2.33996 2.35867 2.36849 2.37754 2.38545 2.40451 2.40577 2.46154 2.46226 2.47848 2.47902 2.47944 2.49271 2.51695 2.52093 2.52355 2.53098 2.53880 2.55235 2.55775 2.56581 2.57529 2.57979 2.60461 2.61364 2.61630 2.63703 2.64023 2.64745 2.65830 2.70316 2.70935 2.71075 2.71606 2.72503 2.72984 2.73656 2.75563 2.75638 2.77174 2.77603 2.81978 2.84496 2.84702 2.86734 2.87899 2.88273 2.88493 2.89265 2.91922 2.92890 2.94192 2.94443 2.97151 2.99749 3.00239 3.01391 3.06697 3.16867 3.18755 3.25347 3.27007 3.29799 3.35647 3.36517 3.47323 3.55238 3.59454 3.60943 3.64459 3.65777 3.72130 3.77451 3.79421 3.80035 3.80812 3.81302 3.83543 3.84736 3.85402 3.85622 3.92891 3.93090 3.94596 3.96603 3.97776 4.11495 4.11566 4.30178 4.32165 4.33249 4.45458 4.47437 4.78555 4.80517 4.86220 4.88223 5.14167 5.25095 5.32479 9.78124 23.79416 23.82048 23.83322 23.86595 23.89730 23.97124 23.97693 23.98067 23.99664 25.82155 26.15754 26.63054 35.50268 35.61841 35.67484 35.72408 35.75054 215.77436 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 Cl N N N N N 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 0.369646 -0.222291 -0.222290 -0.293662 -0.086279 -0.086279 -0.083109 -0.083105 -0.528551 -0.449653 -0.449649 -0.528549 0.070176 0.070159 -0.412517 0.172615 0.172616 0.342478 0.342480 0.161160 0.156605 0.164603 0.158593 0.154827 0.157094 0.158594 0.154825 0.157094 0.156605 0.164603 0.161159 -0.00000 0.0010 -7.4721 0.0532 7.4723 -78.9714 -109.1712 -99.8996 0.0037 -0.0002 0.2618 17.0427 -13.1571 -3.8855 0.0037 -0.0002 0.2618 0.0121 -61.7726 -2.6488 0.0001 -31.5381 0.6161 -0.0002 2.1670 -4.7033 0.0005 -2711.1998 -2946.8944 -359.1617 0.0269 -0.0027 0.0073 12.8115 -0.0014 9.5569 -970.1081 -560.2642 -554.6122 7.9486 -0.0009 0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA DAVIDVAR 2023-03-10T00:00:00.000 0 Electronic spectrum Propazine/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1086.8516083 RMSD=7.351e-09 PG=C01 [X(C9H16Cl1N5)] 0 3.9020368122 -0.0010065158 -0.1351937465 0 -0.4180896394 -2.3114573459 0.2620206197 0 -0.4172408978 2.3127207981 0.2520136004 0 -0.490537049 0.0006650912 0.2662214334 0 1.5812726637 1.1889625344 0.0624855094 0 1.5808386586 -1.1892640392 0.0676544982 0 -1.8786065628 -2.4854560793 0.2310470525 0 -1.8776943017 2.487126698 0.2203347901 0 -2.2133317383 -3.8728968787 0.7712931706 0 -2.4327314985 -2.2724393111 -1.1803383238 0 -2.4319396079 2.268268952 -1.1901095046 0 -2.2118870118 3.8769944386 0.7546384874 0 0.2186804381 -1.1333949042 0.1939115664 0 0.2190920002 1.1341408512 0.1889598493 0 2.1356869513 -0.0003507497 0.0195395626 0 -2.3045717145 -1.7320629934 0.8957659967 0 -2.3039211724 1.7367496048 0.8882895211 0 0.1538042374 -3.1336244943 0.1202508184 0 0.154953346 3.1340603781 0.1067037842 0 -1.7621747651 -4.6504771608 0.1458301921 0 -1.8516547859 -3.9976452901 1.7950808638 0 -3.2953346297 -4.0214410641 0.7671883424 0 -2.0352018143 -3.0278976966 -1.8650883032 0 -2.166778432 -1.2830891106 -1.5588023101 0 -3.5230602414 -2.3553435696 -1.1709296251 0 -2.0341490379 3.0206379524 -1.8781018063 0 -2.1663659144 1.2772069677 -1.5643371373 0 -3.5222371286 2.3516184063 -1.181025719 0 -1.8501321622 4.0059953888 1.7778715532 0 -3.2938346441 4.025922558 0.7499285144 0 -1.7604599449 4.6517186319 0.1258351448 Gaussian 16 10-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C9H16ClN5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.902,-.001,-.1352;-.4181,-2.3115,.262;-.4172,2.3127,.252;-.4905,.0007,.2662;1.5813,1.189,.0625;1.5808,-1.1893,.0677;-1.8786,-2.4855,.231;-1.8777,2.4871,.2203;-2.2133,-3.8729,.7713;-2.4327,-2.2724,-1.1803;-2.4319,2.2683,-1.1901;-2.2119,3.877,.7546;.2187,-1.1334,.1939;.2191,1.1341,.189;2.1357,-.0004,.0195;-2.3046,-1.7321,.8958;-2.3039,1.7368,.8883;.1538,-3.1336,.1203;.155,3.1341,.1067;-1.7622,-4.6505,.1458;-1.8517,-3.9976,1.7951;-3.2953,-4.0214,.7672;-2.0352,-3.0279,-1.8651;-2.1668,-1.2831,-1.5588;-3.5231,-2.3553,-1.1709;-2.0341,3.0206,-1.8781;-2.1664,1.2772,-1.5643;-3.5222,2.3516,-1.181;-1.8501,4.006,1.7779;-3.2938,4.0259,.7499;-1.7605,4.6517,.1258; oldchk=/home/davidvar/Almacen/Triazines/Propazine/gaussian/water/CONF5/opt-b3ly #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Propazine/ CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 14 14 14 14 14 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 34.9688527 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 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 3 2 2 2 2 2 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 14.2400000 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 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 827 A 737 A 737 1063 827 61 61 1124.2560806373 31 31 31 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 -0.0278766209 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.915227 0.000000 4.915224 4.624189 0.000000 4.410878 2.313261 2.313261 0.000000 2.615540 4.036112 2.300611 2.397072 0.000000 2.615543 2.300611 4.036113 2.397073 2.378232 0.000000 6.302576 1.471171 5.015828 2.847591 5.049805 3.697915 0.000000 6.302579 5.015834 1.471171 2.847596 3.697918 5.049813 4.972594 0.000000 7.294586 2.433176 6.462001 4.269380 6.365835 4.700290 1.526073 6.392660 0.000000 6.810361 2.478044 5.209369 3.321394 5.444093 4.340449 1.531156 4.992336 2.533469 0.000000 6.810412 5.209431 2.478045 3.321441 4.340480 5.444161 4.992371 1.531156 6.450489 4.540719 0.000000 7.294570 6.461990 2.433175 4.269371 4.700282 6.365822 6.392652 1.526073 7.749909 6.450461 2.533469 0.000000 3.867522 1.340875 3.504780 1.339519 2.695788 1.369137 2.495608 4.183738 3.708493 3.196243 4.529086 5.596970 0.000000 3.867521 3.504780 1.340875 1.339519 1.369137 2.695789 4.183730 2.495610 5.596983 4.529010 3.196255 3.708490 2.267541 0.000000 1.773114 3.452794 3.452794 2.637784 1.312892 1.312892 4.725996 4.726002 5.871602 5.241425 5.241479 5.871591 2.233631 2.233632 0.000000 6.525444 2.072715 4.509624 2.586386 4.932194 4.009590 1.091283 4.294181 2.146390 2.149102 4.513286 5.611598 2.686597 3.883758 4.845874 0.000000 6.525429 4.509607 2.072716 2.586372 4.009583 4.932176 4.294168 1.091283 5.611598 4.513248 2.149103 2.146388 3.883736 2.686595 4.845861 3.468821 0.000000 4.891605 1.011494 5.477785 3.203163 4.552555 2.412412 2.136139 5.977445 2.563925 3.020487 6.130544 7.426151 2.002637 4.268818 3.708828 2.934180 5.509160 0.000000 4.891604 5.477788 1.011494 3.203166 2.412415 4.552561 5.977440 2.136139 7.426163 6.130484 3.020486 2.563923 4.268822 2.002638 3.708832 5.509178 2.934181 6.267700 0.000000 7.333474 2.700200 7.092690 4.823347 6.729387 4.812676 2.169824 7.138927 1.095161 2.804181 7.078303 8.560996 4.036826 6.114661 6.069016 3.061656 6.453015 2.443864 8.017227 0.000000 7.266639 2.692325 6.652768 4.491830 6.456607 4.759519 2.175694 6.673288 1.092938 3.488138 6.964896 7.951241 3.879943 5.762191 5.918598 2.479267 5.823238 2.751991 7.598573 1.776013 0.000000 8.293392 3.384934 6.976420 4.929016 7.171207 5.682221 2.157270 6.683577 1.092160 2.756075 6.643562 7.972409 4.584513 6.266224 6.798834 2.497878 5.844170 3.619849 7.971319 1.769845 1.772383 0.000000 6.885159 2.766393 5.968427 4.012563 5.880165 4.493531 2.170840 5.898245 2.774214 1.094363 5.353726 7.387268 3.592855 5.159798 5.487638 3.061709 5.509552 2.957110 6.830408 2.598288 3.790902 3.082847 0.000000 6.364033 2.725959 4.389736 2.790792 4.773626 4.086416 2.175383 4.178926 3.484052 1.092145 3.580278 5.655131 2.963921 3.819693 4.758969 2.499094 3.889279 3.410103 5.260756 3.795890 4.326274 3.765958 1.776367 0.000000 7.857972 3.419958 5.784609 4.100290 6.335427 5.379927 2.164878 5.300223 2.791162 1.093517 4.750653 6.653497 4.166122 5.294290 6.243767 2.478795 4.740455 3.973940 6.730058 3.178398 3.779943 2.565939 1.774234 1.771913 0.000000 6.885228 5.968502 2.766393 4.012617 4.493572 5.880253 5.898286 2.170841 7.387301 5.353728 1.094363 2.774213 5.159890 3.592869 5.487709 5.509595 3.061710 6.830483 2.957108 7.938279 7.923501 7.627518 6.048550 4.317593 5.623000 0.000000 6.364102 4.389825 2.725960 2.790861 4.086457 4.773722 4.178976 2.175383 5.655170 3.580279 1.092144 3.484052 3.819802 2.963938 4.759042 3.889333 2.499096 5.260842 3.410103 6.182676 6.261693 5.897987 4.317590 2.560302 3.897539 1.776367 0.000000 7.858018 5.784669 3.419959 4.100331 5.379954 6.335490 5.300260 2.164878 6.653523 4.750677 1.093516 2.791162 5.294359 4.166132 6.243815 4.740488 2.478795 6.730118 3.973939 7.340825 7.208412 6.668051 5.623025 3.897574 4.706973 1.774235 1.771913 0.000000 7.266590 6.652726 2.692322 4.491799 4.759492 6.456557 6.673261 2.175694 7.951230 6.964852 3.488138 1.092938 5.762139 3.879933 5.918555 5.823224 2.479265 7.598529 2.751988 8.809416 8.003659 8.218870 7.923450 6.261635 7.208381 3.790901 4.326274 3.779943 0.000000 8.293381 6.976414 3.384933 4.929011 5.682217 7.171200 6.683574 2.157270 7.972408 6.643553 2.756076 1.092160 6.266217 4.584511 6.798827 5.844169 2.497876 7.971312 3.619847 8.831242 8.218873 8.047382 7.627506 5.897974 6.668043 3.082847 3.765959 2.565940 1.772383 0.000000 7.333475 7.092695 2.700198 4.823351 4.812678 6.729394 7.138928 2.169823 8.561003 7.078277 2.804180 1.095161 6.114668 4.036826 6.069020 6.453024 3.061655 8.017232 2.443862 9.302217 8.809438 8.831244 7.938247 6.182640 7.340796 2.598287 3.795889 3.178397 1.776013 1.769845 0.000000 C9H16ClN5 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 0 213.5827999999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;1;2;3;4;5;6;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0005,4.0408,.2061;-2.3121,-.2738,-.2419;2.3121,-.2732,-.2418;0,-.3463,-.252;1.1889,1.7227,-.0241;-1.1893,1.7224,-.0241;-2.4861,-1.7346,-.2294;2.4865,-1.734,-.2294;-3.8747,-2.0623,-.7709;-2.2701,-2.3069,1.1743;2.2707,-2.3064,1.1743;3.8752,-2.0613,-.7709;-1.1338,.362,-.1681;1.1337,.3623,-.168;-.0003,2.2766,.0286;-1.7342,-2.152,-.9012;1.7347,-2.1515,-.9012;-3.1339,.2962,-.0909;3.1338,.297,-.0909;-4.6509,-1.6192,-.138;-4.0016,-1.6874,-1.7897;-4.0233,-3.1442,-.7804;-3.024,-1.9182,1.8657;-1.2799,-2.0459,1.554;-2.353,-3.397,1.151;3.0245,-1.9175,1.8657;1.2804,-2.0456,1.554;2.3539,-3.3965,1.1509;4.002,-1.6863,-1.7897;4.0241,-3.1432,-.7805;4.6513,-1.618,-.138; 0.4606547 0.4295465 0.2384746 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= 737 RedAO= T EigKep= 9.05D-06 NBF= 737 NBsUse= 737 1.00D-06 EigRej= -1.00D+00 NBFU= 737 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= 814 814 814 814 814 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1086.85605996890 -1086.89842104077 -0.042361071866 -1086.89832893700 0.000092103769 -1086.89871261576 -0.000383678763 -1086.89872292469 -0.000010308928 -1086.89872538713 -0.000002462446 -1086.89872556673 -0.000000179591 -1086.89872557851 -0.000000011782 -1086.89872558055 -0.000000002039 -1086.89872558065 -0.000000000102 -1086.89872558 10 1.082826642387e+03 -4.800023840539e+03 1.506067490786e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323238565 LenY= 11322553809 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. PT4313S 2023-03-10T20:48:26.000 -101.55846 -14.33919 -14.33918 -14.31555 -14.31554 -14.30638 -10.30410 -10.28909 -10.28908 -10.20913 -10.20913 -10.15529 -10.15529 -10.15164 -10.15164 -9.47362 -7.23714 -7.22918 -7.22838 -1.04182 -0.97374 -0.95185 -0.89351 -0.88122 -0.83949 -0.77897 -0.77844 -0.68868 -0.68676 -0.66376 -0.65758 -0.61663 -0.58505 -0.56854 -0.55374 -0.50047 -0.48415 -0.47450 -0.45796 -0.45210 -0.44711 -0.44087 -0.41620 -0.41471 -0.39310 -0.38598 -0.38529 -0.37832 -0.37775 -0.37193 -0.36943 -0.35092 -0.34226 -0.34091 -0.33802 -0.33135 -0.30722 -0.28795 -0.27742 -0.25221 -0.24605 -0.03060 -0.01490 0.00046 0.00638 0.01595 0.01709 0.02415 0.03378 0.03665 0.04390 0.04403 0.05380 0.05754 0.05798 0.06662 0.06955 0.07338 0.07847 0.08118 0.08321 0.08656 0.09302 0.10093 0.10242 0.10559 0.10645 0.11435 0.11587 0.12196 0.12377 0.12651 0.13508 0.13591 0.14096 0.14186 0.15235 0.15426 0.16229 0.16671 0.16714 0.17555 0.17788 0.18196 0.18589 0.18936 0.19366 0.19522 0.19690 0.20291 0.21265 0.21311 0.21423 0.22072 0.22329 0.22728 0.22850 0.23206 0.23997 0.24299 0.24401 0.24665 0.24844 0.24884 0.25605 0.26033 0.26099 0.26344 0.26950 0.27328 0.27880 0.28766 0.29037 0.29397 0.29535 0.29831 0.30402 0.30920 0.31099 0.32178 0.32501 0.32722 0.33313 0.33566 0.33777 0.33902 0.34486 0.34826 0.35160 0.35777 0.36240 0.36687 0.37189 0.37341 0.37738 0.38223 0.39038 0.39872 0.40005 0.40584 0.40876 0.41319 0.42738 0.42796 0.43252 0.44591 0.44920 0.44940 0.45944 0.46585 0.46900 0.47236 0.48062 0.49907 0.50225 0.50544 0.51076 0.51987 0.52724 0.53064 0.53371 0.53405 0.54293 0.54953 0.55917 0.55966 0.57061 0.57497 0.59033 0.59272 0.59985 0.60307 0.60641 0.61370 0.61931 0.62553 0.62904 0.63593 0.63634 0.64290 0.64316 0.64714 0.65509 0.66084 0.66128 0.67111 0.67477 0.68678 0.69196 0.69250 0.69473 0.69784 0.70142 0.70222 0.70303 0.71568 0.71603 0.71761 0.72258 0.72623 0.73629 0.75134 0.75979 0.76333 0.76728 0.76977 0.77153 0.77761 0.78341 0.79058 0.79627 0.80208 0.80284 0.81502 0.81920 0.82357 0.83481 0.83769 0.84975 0.85360 0.85926 0.88137 0.89190 0.89452 0.90060 0.90740 0.91136 0.91913 0.92939 0.94129 0.95414 0.96344 0.97073 0.97765 0.98331 0.98515 0.99530 1.00594 1.00733 1.02126 1.02542 1.03085 1.03132 1.05092 1.05415 1.07175 1.08397 1.08584 1.09605 1.09983 1.10644 1.10952 1.11126 1.11957 1.13501 1.13719 1.13999 1.14180 1.14559 1.15004 1.15248 1.15879 1.16456 1.17392 1.17443 1.18756 1.19035 1.19320 1.19495 1.21046 1.21473 1.22276 1.23391 1.23635 1.24622 1.24806 1.25912 1.26784 1.27633 1.28787 1.29560 1.29952 1.30915 1.31570 1.32736 1.32826 1.33735 1.33786 1.34446 1.35215 1.37114 1.37441 1.37463 1.38302 1.38855 1.40132 1.41656 1.41915 1.43350 1.43401 1.43904 1.44737 1.45275 1.45910 1.46814 1.48306 1.48635 1.49899 1.50011 1.50806 1.51267 1.51569 1.52253 1.52514 1.53165 1.53408 1.54176 1.56454 1.57361 1.58052 1.58383 1.59852 1.61435 1.61806 1.65099 1.65493 1.66737 1.67737 1.69513 1.70733 1.70906 1.72725 1.73268 1.73448 1.75151 1.76703 1.79238 1.79603 1.80937 1.82258 1.84300 1.84587 1.85502 1.87221 1.87414 1.89954 1.90215 1.92776 1.92897 1.94294 1.94940 1.96943 1.97273 1.98098 1.99522 2.01072 2.01552 2.02580 2.03045 2.03599 2.05859 2.06137 2.07160 2.09292 2.09759 2.11012 2.12016 2.13033 2.13128 2.13428 2.14892 2.16388 2.17974 2.18178 2.19469 2.20259 2.22286 2.24365 2.24454 2.24523 2.28285 2.29014 2.29342 2.29784 2.32594 2.32757 2.35266 2.35440 2.36887 2.37596 2.41502 2.43016 2.44443 2.45418 2.49333 2.50128 2.50517 2.51317 2.56046 2.56855 2.60139 2.60949 2.62854 2.64383 2.68014 2.69623 2.71058 2.72409 2.73821 2.74259 2.74390 2.76918 2.78623 2.79385 2.80029 2.81939 2.83592 2.84146 2.84580 2.84592 2.87196 2.88007 2.89379 2.90875 2.92079 2.93021 2.93124 2.93934 2.94608 2.96727 2.97027 2.98555 2.99420 3.00482 3.00998 3.02406 3.02858 3.05870 3.05944 3.07167 3.07972 3.08269 3.09087 3.12935 3.13017 3.15357 3.15518 3.16449 3.16622 3.18386 3.18859 3.20671 3.22691 3.22695 3.25597 3.25984 3.26001 3.26397 3.26453 3.27951 3.30479 3.31036 3.31859 3.32165 3.33006 3.33596 3.34689 3.35530 3.36792 3.38210 3.40026 3.40925 3.41074 3.41940 3.43439 3.46078 3.46520 3.47956 3.50619 3.51511 3.53359 3.55027 3.57120 3.58698 3.61768 3.62349 3.63150 3.64468 3.65019 3.67229 3.68829 3.69051 3.72666 3.72734 3.75818 3.77240 3.78603 3.80713 3.80911 3.81536 3.82571 3.86597 3.87499 3.88772 3.90320 3.92779 3.93042 3.93964 3.96167 3.98177 3.99958 4.02488 4.03072 4.04531 4.06106 4.07453 4.10669 4.12139 4.13956 4.14553 4.17810 4.18225 4.18650 4.20093 4.20893 4.22591 4.23905 4.24467 4.24910 4.27083 4.27943 4.28883 4.29371 4.30756 4.31196 4.32278 4.32914 4.33241 4.34211 4.34668 4.34744 4.35457 4.37065 4.39592 4.39845 4.40975 4.41720 4.43518 4.46273 4.47598 4.48926 4.49783 4.51913 4.52860 4.53631 4.53693 4.54055 4.55446 4.56359 4.57074 4.57866 4.57929 4.59058 4.59910 4.60680 4.61502 4.63755 4.64096 4.64381 4.67697 4.71969 4.72122 4.74072 4.74574 4.76309 4.76452 4.79704 4.80213 4.83502 4.84243 4.86415 4.89161 4.93463 4.95046 4.96087 4.98944 5.00422 5.01666 5.08325 5.14093 5.14705 5.17442 5.21146 5.22351 5.23646 5.26011 5.26718 5.27495 5.31958 5.36008 5.41132 5.48669 5.49224 5.51089 5.52159 5.54963 5.65356 5.75916 5.77599 5.78738 5.79020 5.80072 5.80335 5.81299 5.81830 5.82254 5.83014 5.83904 5.96443 6.02485 6.05938 6.14038 6.23727 6.28437 6.31055 6.57889 6.61373 7.11752 7.15908 7.18503 7.18514 7.24134 7.25345 7.28914 7.29656 7.30386 7.31095 7.32814 7.33647 7.36444 7.39279 7.41346 7.45244 7.49431 7.49828 7.54915 7.55747 7.58375 7.63053 7.69258 7.70001 7.78558 7.78705 7.86852 7.88606 7.89984 7.90664 7.98883 7.99641 8.04195 8.08748 8.10983 8.14935 8.16120 8.16515 8.25499 8.26994 8.37738 8.38247 8.47342 8.48797 8.57631 8.57984 10.04023 10.36699 10.37671 10.38867 10.41778 10.44937 10.49503 10.56355 10.59264 10.60280 10.61731 10.71912 10.72037 10.77550 10.85566 10.86830 10.89237 11.05742 11.11472 11.20346 11.30103 11.37009 11.39539 11.50430 11.56045 11.77917 24.26968 24.27055 24.41448 24.41787 24.53064 24.53297 25.04580 25.19928 25.23926 25.94329 26.73699 28.13620 36.18156 36.19691 36.29709 36.30370 36.42625 216.07674 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 Cl N N N N N 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 -0.613128 -0.773476 -0.773467 -1.067294 -0.911377 -0.911378 0.058281 0.058263 -0.335801 -0.469924 -0.469916 -0.335797 1.484257 1.484240 0.733287 0.156032 0.156033 0.268186 0.268187 0.168612 0.146379 0.164206 0.162258 0.186235 0.169708 0.162258 0.186231 0.169708 0.146379 0.164206 0.168611 -0.00000 0.0010 -7.3748 0.0134 7.3748 -78.7323 -108.6567 -99.5875 0.0037 -0.0002 0.3546 16.9265 -12.9979 -3.9287 0.0037 -0.0002 0.3546 0.0117 -58.2298 -2.8003 -0.0001 -30.5593 0.5162 -0.0002 2.4147 -4.7594 0.0005 -2709.9600 -2936.1151 -358.4445 0.0268 -0.0026 0.0062 13.6678 -0.0015 10.0377 -969.5043 -559.0952 -553.1383 7.8128 -0.0010 0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA DAVIDVAR 2023-03-10T00:00:00.000 0 Single Point Propazine/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1086.8987256 RMSD=7.020e-09 Dipole=-2.9011568,0.0004546,-0.042744 Quadrupole=-9.6556551,12.5843905,-2.9287353,0.0033081,-0.3506099,-0.0332845 PG=C01 [X(C9H16Cl1N5)] 0 3.9020368122 -0.0010065158 -0.1351937465 0 -0.4180896394 -2.3114573459 0.2620206197 0 -0.4172408978 2.3127207981 0.2520136004 0 -0.490537049 0.0006650912 0.2662214334 0 1.5812726637 1.1889625344 0.0624855094 0 1.5808386586 -1.1892640392 0.0676544982 0 -1.8786065628 -2.4854560793 0.2310470525 0 -1.8776943017 2.487126698 0.2203347901 0 -2.2133317383 -3.8728968787 0.7712931706 0 -2.4327314985 -2.2724393111 -1.1803383238 0 -2.4319396079 2.268268952 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