Gaussian 16 GINC-CIBELES25 ALCAMI Optimization Dimpropyridaz CONF1 water EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 81 81 622 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C16H23N5O)] C1[X(C16H23N5O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 278.2040999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4536,-2.8196,.2646;-2.0825,-.6239,-.5495;-1.5442,.0515,-1.5718;2.4425,-.8572,-.277;1.4937,2.4838,.8944;2.1484,3.2763,.069;-3.496,-.4317,-.2405;-3.7445,1.0108,.2299;-4.3519,-.8414,-1.4299;-1.1746,-1.3222,.153;-5.1864,1.1775,.6988;-2.7833,1.418,1.3419;.0464,-1.0758,-.4618;-.2593,-.2055,-1.5256;-1.5093,-2.123,1.3577;1.3423,-1.6569,-.104;3.7823,-1.4445,-.1757;2.3576,.5414,-.2063;4.3533,-1.3736,1.2269;3.0668,1.3699,-1.0457;1.591,1.1769,.7794;2.9152,2.7386,-.8604;-3.7143,-1.1039,.5919;-3.5836,1.6727,-.6275;-5.4031,-.8667,-1.1492;-4.2427,-.1466,-2.2626;-4.0867,-1.8397,-1.7772;-5.9079,1.0129,-.101;-5.3484,2.1882,1.0754;-5.42,.4829,1.5091;-1.7396,1.4101,1.0237;-2.8758,.7569,2.2067;-3.0051,2.4312,1.68;.4067,.2099,-2.2669;-2.0267,-1.5204,2.1044;-2.1542,-2.967,1.1098;-.6086,-2.5179,1.8179;3.7266,-2.4735,-.522;4.4317,-.9213,-.8766;5.3506,-1.8135,1.2389;4.4436,-.3424,1.5706;3.7361,-1.9193,1.9399;3.7053,.9951,-1.834;1.0436,.6009,1.5148;3.4356,3.4354,-1.5041; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461102/Gau-2209170.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461102/" chk=opt-b3lyp-pople.chk #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 Dimpropyridaz CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 17 17 17 18 18 19 19 19 20 20 21 22 16 3 7 10 14 16 17 18 6 21 22 8 9 23 11 12 24 25 26 27 13 15 28 29 30 31 32 33 14 16 34 35 36 37 19 38 39 20 21 40 41 42 22 43 44 45 1.2247 1.3383 1.4597 1.3436 1.3111 1.3711 1.4664 1.403 1.3183 1.3156 1.3195 1.5375 1.5215 1.092 1.5253 1.5252 1.0951 1.0883 1.0899 1.0898 1.3891 1.4848 1.0897 1.0907 1.0925 1.0912 1.0925 1.0909 1.4081 1.4646 1.0797 1.0901 1.0907 1.0859 1.516 1.0871 1.0893 1.3762 1.4011 1.09 1.0907 1.0896 1.3895 1.0814 1.0828 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 7 2 16 16 17 6 5 2 2 2 8 8 9 7 7 7 11 11 12 7 7 7 25 25 26 2 2 13 8 8 8 28 28 29 8 8 8 31 31 32 10 10 14 3 3 13 10 10 10 35 35 36 1 1 4 4 4 4 19 19 38 4 4 20 17 17 17 40 40 41 18 18 22 5 5 18 6 6 20 2 2 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 7 10 10 14 17 18 18 21 22 8 9 23 9 23 23 11 12 24 12 24 24 25 26 27 26 27 27 13 15 15 28 29 30 29 30 30 31 32 33 32 33 33 14 16 16 13 34 34 35 36 37 36 37 37 4 13 13 19 38 39 38 39 39 20 21 21 40 41 42 41 42 42 22 43 43 18 44 44 20 45 45 118.9979 112.9473 127.7421 105.5671 119.3978 121.7726 116.811 120.3798 118.9908 110.1713 110.1089 105.8925 113.6362 108.1789 108.5275 110.4465 111.8251 107.6852 110.0244 108.2729 108.4719 110.3641 111.6689 111.0315 107.9787 107.2094 108.4279 105.6894 123.5182 130.756 112.5684 110.3562 111.1435 107.1536 107.8634 107.5368 112.8437 111.2343 110.2321 107.9049 106.9559 107.4268 104.6618 126.8218 128.4551 111.1309 120.3256 128.5107 111.3827 111.4832 110.6755 107.6312 107.7166 107.7791 121.2512 122.0411 116.5996 112.9088 108.076 107.9305 110.9922 110.3803 106.2783 122.5608 121.3791 115.9791 109.6271 111.5272 111.6279 107.6047 107.9939 108.312 117.0896 122.7026 120.1978 123.5424 115.5756 120.8767 123.9703 115.8571 120.1705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 7 10 3 3 3 10 10 10 3 3 7 7 2 2 17 17 18 18 16 16 16 18 18 18 16 16 17 17 21 6 6 5 5 2 2 2 9 9 9 23 23 23 2 2 2 8 8 8 23 23 23 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 2 2 15 15 2 2 2 13 13 13 10 10 16 16 10 10 14 14 4 4 4 38 38 38 39 39 39 4 4 21 21 4 4 20 20 18 18 43 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 3 3 7 7 7 7 7 7 10 10 10 10 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 6 21 21 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 8 9 23 8 9 23 13 15 13 15 13 34 1 13 1 13 19 38 39 19 38 39 20 21 20 21 22 18 44 20 45 11 12 24 11 12 24 11 12 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 14 16 14 16 35 36 37 35 36 37 3 34 3 34 1 4 1 4 40 41 42 40 41 42 40 41 42 22 43 22 43 5 44 5 44 6 45 6 45 173.5893 -0.4831 -65.3893 60.7217 177.856 107.7036 -126.1854 -9.0512 0.1584 178.1753 -173.2827 4.7342 0.6128 178.7025 7.4021 -168.8933 -155.9204 27.7841 -91.5498 31.6142 146.1663 72.5856 -164.2503 -49.6982 -141.1748 42.2296 55.094 -121.5016 -0.9137 -0.8441 178.3277 1.0604 -179.4759 -173.8336 -50.9478 68.1255 62.0704 -175.0438 -55.9705 -58.513 64.3729 -176.5538 170.112 -69.7717 51.3723 -65.7582 54.3581 175.5022 54.6287 174.745 -64.111 -62.9585 177.3803 58.1659 173.1118 53.4505 -65.7639 54.7216 -64.9397 175.8459 62.5067 -58.9321 -177.9866 -174.368 64.1932 -54.8612 -56.1003 -177.5391 63.4064 0.2096 -177.1252 -177.6077 5.0576 -54.4734 65.7696 -174.2793 123.0059 -116.7511 3.2 -0.5246 -178.4173 176.7509 -1.1418 37.3219 -146.4144 -139.3849 36.8789 -179.3983 -60.3299 60.9843 59.0716 178.14 -60.5458 -58.4982 60.5702 -178.1156 -178.8915 2.2551 -2.1245 179.0221 179.1938 0.0641 2.3854 -176.7443 0.5497 -178.892 179.4334 -0.0084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 644 A 622 A 976 644 1889.8446239640 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 622 RedAO= T EigKep= 1.92D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 9.24D-07 NBFU= 620 Berny optimization. local minimum Step number 12 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00382 0.00425 0.00435 0.00501 0.00535 0.00609 0.00957 0.01049 0.01322 0.01568 0.01593 0.01672 0.01796 0.02055 0.02133 0.02209 0.02286 0.02308 0.02329 0.02395 0.02461 0.02630 0.02859 0.03226 0.03642 0.03903 0.04378 0.04676 0.04871 0.05116 0.05216 0.05442 0.05472 0.05497 0.05634 0.05674 0.05677 0.05688 0.05749 0.05804 0.06530 0.07363 0.07477 0.09558 0.12880 0.14571 0.15783 0.15883 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16008 0.16010 0.16024 0.16028 0.16110 0.16170 0.16893 0.17206 0.17739 0.21843 0.22020 0.23085 0.23749 0.23977 0.24271 0.24439 0.24495 0.24864 0.24963 0.24985 0.25207 0.25658 0.28723 0.29760 0.30029 0.30581 0.30910 0.31685 0.33526 0.34254 0.34525 0.34530 0.34585 0.34681 0.34718 0.34732 0.34735 0.34747 0.34773 0.34806 0.34824 0.34844 0.34871 0.34926 0.34985 0.35048 0.35148 0.35252 0.35314 0.35673 0.35781 0.35848 0.36063 0.36556 0.38494 0.40675 0.42446 0.43726 0.44951 0.46011 0.46994 0.48102 0.50973 0.52266 0.57023 0.57472 0.59568 0.60773 0.63118 0.91764 -4.23070774e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.34239 2.57608 2.78737 2.55929 2.50240 2.60642 2.80123 2.67973 2.53370 2.50708 2.51722 2.92416 2.88926 2.06223 2.89894 2.89935 2.07101 2.06092 2.06396 2.06448 2.64077 2.81605 2.06335 2.06639 2.07065 2.06523 2.06941 2.06626 2.67273 2.77628 2.04004 2.06437 2.06687 2.05680 2.88185 2.05699 2.05981 2.61071 2.65778 2.06590 2.06642 2.06403 2.63617 2.04528 2.04677 2.04776 2.08465 1.96394 2.22647 1.83699 2.07471 2.13338 2.04010 2.09357 2.07459 1.92104 1.91822 1.83956 1.99157 1.88851 1.89834 1.93241 1.94773 1.86983 1.92380 1.89453 1.89360 1.92415 1.93892 1.92649 1.89277 1.88411 1.89611 1.84879 2.15998 2.27366 1.96162 1.92127 1.93175 1.87837 1.88722 1.88096 1.95871 1.93304 1.92228 1.88599 1.87895 1.88232 1.83236 2.20165 2.24908 1.94266 2.10068 2.23956 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0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00004 0.00000 -0.00004 0.00004 -0.00004 -0.00016 -0.00004 -0.00002 -0.00002 0.00010 0.00012 0.00012 0.00010 -0.00005 -0.00003 -0.00018 0.00015 0.00008 0.00017 0.00017 0.00005 0.00005 -0.00020 -0.00026 -0.00023 -0.00009 -0.00015 -0.00011 0.00000 -0.00000 -0.00011 -0.00012 0.00000 0.00000 -0.00004 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00005 -0.00004 0.00006 0.00006 0.00005 0.00006 0.00006 0.00005 0.00007 0.00007 0.00006 0.00002 0.00002 0.00003 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 -0.00005 -0.00007 -0.00005 -0.00006 -0.00007 -0.00006 -0.00006 -0.00008 -0.00006 -0.00001 0.00008 0.00015 0.00024 -0.00037 -0.00038 -0.00036 -0.00056 -0.00057 -0.00054 -0.00009 -0.00001 -0.00018 -0.00010 0.00002 0.00002 0.00012 0.00012 -0.00007 -0.00006 -0.00006 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00003 -0.00000 0.00002 0.00001 0.00003 0.00000 0.00004 -0.00001 0.00003 -0.00000 -0.00000 -0.00003 -0.00003 2.34240 2.57607 2.78738 2.55926 2.50240 2.60638 2.80125 2.67973 2.53367 2.50710 2.51725 2.92414 2.88927 2.06223 2.89894 2.89936 2.07101 2.06091 2.06396 2.06448 2.64076 2.81606 2.06334 2.06639 2.07064 2.06522 2.06941 2.06626 2.67270 2.77627 2.04004 2.06437 2.06686 2.05680 2.88185 2.05698 2.05980 2.61073 2.65774 2.06589 2.06641 2.06403 2.63613 2.04528 2.04676 2.04776 2.08467 1.96394 2.22647 1.83699 2.07471 2.13338 2.04013 2.09357 2.07458 1.92104 1.91821 1.83955 1.99160 1.88850 1.89835 1.93242 1.94771 1.86984 1.92377 1.89454 1.89360 1.92416 1.93890 1.92648 1.89277 1.88411 1.89611 1.84879 2.15996 2.27366 1.96163 1.92127 1.93174 1.87837 1.88723 1.88096 1.95871 1.93302 1.92227 1.88600 1.87896 1.88232 1.83236 2.20169 2.24904 1.94265 2.10067 2.23958 1.93684 1.93844 1.91585 1.88357 1.89793 1.88999 2.10866 2.12605 2.04726 1.95766 1.87245 1.87828 1.94022 1.93324 1.87854 2.13269 2.11619 2.03339 1.91493 1.93515 1.93489 1.88884 1.89404 1.89488 2.04484 2.13130 2.10688 2.15572 2.02311 2.10435 2.16365 2.01600 2.10349 3.00917 -0.00610 -1.14521 1.06260 3.10537 1.84903 -2.22634 -0.18357 0.00096 3.10424 -3.00177 0.10152 0.00884 3.12676 0.07964 -3.00994 -2.77207 0.42153 -1.53401 0.60140 2.61852 1.33305 -2.81472 -0.79760 -2.39395 0.79522 1.03212 -2.06190 -0.01601 -0.00945 3.13034 0.01614 -3.13624 -3.04403 -0.89418 1.17620 1.07325 -3.06008 -0.98970 -1.04231 1.10754 -3.10526 2.97342 -1.21104 0.89343 -1.14234 0.95639 3.06086 0.96774 3.06647 -1.11224 -1.09493 3.09473 1.01719 3.02463 0.93110 -1.14644 0.95293 -1.14060 3.06504 1.04249 -1.06696 3.13554 -3.08593 1.08780 -0.99289 -1.01366 -3.12311 1.07939 0.00425 -3.12349 -3.09560 0.05985 -0.96372 1.13155 -3.06212 2.12958 -2.05833 0.03119 -0.00839 -3.12395 3.11884 0.00328 0.68561 -2.50855 -2.43879 0.65023 -3.12879 -1.04337 1.06268 1.05797 -3.13980 -1.03375 -1.02976 1.05566 -3.12148 -3.12861 0.03256 -0.03247 3.12871 3.13081 -0.00890 0.03420 -3.10551 0.00931 -3.12098 3.13162 0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000919 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.776651e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 17 17 17 18 18 19 19 19 20 20 21 22 16 3 7 10 14 16 17 18 6 21 22 8 9 23 11 12 24 25 26 27 13 15 28 29 30 31 32 33 14 16 34 35 36 37 19 38 39 20 21 40 41 42 22 43 44 45 1.2395 1.3632 1.475 1.3543 1.3242 1.3793 1.4823 1.4181 1.3408 1.3267 1.3321 1.5474 1.5289 1.0913 1.5341 1.5343 1.0959 1.0906 1.0922 1.0925 1.3974 1.4902 1.0919 1.0935 1.0957 1.0929 1.0951 1.0934 1.4143 1.4691 1.0795 1.0924 1.0937 1.0884 1.525 1.0885 1.09 1.3815 1.4064 1.0932 1.0935 1.0922 1.395 1.0823 1.0831 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 7 2 16 16 17 6 5 2 2 2 8 8 9 7 7 7 11 11 12 7 7 7 25 25 26 2 2 13 8 8 8 28 28 29 8 8 8 31 31 32 10 10 14 3 3 13 10 10 10 35 35 36 1 1 4 4 4 4 19 19 38 4 4 20 17 17 17 40 40 41 18 18 22 5 5 18 6 6 20 2 2 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 7 10 10 14 17 18 18 21 22 8 9 23 9 23 23 11 12 24 12 24 24 25 26 27 26 27 27 13 15 15 28 29 30 29 30 30 31 32 33 32 33 33 14 16 16 13 34 34 35 36 37 36 37 37 4 13 13 19 38 39 38 39 39 20 21 21 40 41 42 41 42 42 22 43 43 18 44 44 20 45 45 119.4415 112.5257 127.5671 105.2517 118.8719 122.2338 116.8891 119.9527 118.8653 110.0676 109.9058 105.3993 114.1087 108.2035 108.7669 110.7189 111.5966 107.1334 110.2255 108.5486 108.4954 110.2459 111.0917 110.3795 108.4475 107.9513 108.6388 105.9277 123.7575 130.2711 112.3923 110.0806 110.6811 107.6226 108.1297 107.7709 112.2258 110.7553 110.1385 108.059 107.656 107.8488 104.9863 126.1453 128.863 111.3062 120.3601 128.3174 110.9748 111.0634 109.77 107.9203 108.7431 108.2878 120.8173 121.8145 117.2986 112.1672 107.2846 107.6162 111.168 110.7654 107.6306 122.1942 121.2482 116.5051 109.7172 110.8755 110.863 108.222 108.5204 108.5677 117.16 122.1148 120.7156 123.5138 115.9184 120.5678 123.9678 115.5107 120.5186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 7 10 3 3 3 10 10 10 3 3 7 7 2 2 17 17 18 18 16 16 16 18 18 18 16 16 17 17 21 6 6 5 5 2 2 2 9 9 9 23 23 23 2 2 2 8 8 8 23 23 23 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 2 2 15 15 2 2 2 13 13 13 10 10 16 16 10 10 14 14 4 4 4 38 38 38 39 39 39 4 4 21 21 4 4 20 20 18 18 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 3 3 7 7 7 7 7 7 10 10 10 10 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 6 21 21 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 8 9 23 8 9 23 13 15 13 15 13 34 1 13 1 13 19 38 39 19 38 39 20 21 20 21 22 18 44 20 45 11 12 24 11 12 24 11 12 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 14 16 14 16 35 36 37 35 36 37 3 34 3 34 1 4 1 4 40 41 42 40 41 42 40 41 42 22 43 22 43 5 44 5 44 6 45 6 172.4149 -0.3406 -65.6135 60.8838 177.9256 105.9359 -127.5668 -10.525 0.0492 177.8628 -171.9869 5.8266 0.4978 179.1458 4.5534 -172.4664 -158.831 24.1493 -87.881 34.4727 150.0429 76.3833 -161.263 -45.6928 -137.1633 45.5629 59.1423 -118.1315 -0.9175 -0.5418 179.3574 0.9247 -179.6936 -174.4105 -51.2314 67.3925 61.4923 -175.3285 -56.7046 -59.719 63.4602 -177.9159 170.361 -69.3905 51.1872 -65.4551 54.7934 175.3712 55.4434 175.6919 -63.7303 -62.7359 177.3139 58.2787 173.2956 53.3455 -65.6898 54.5958 -65.3544 175.6104 59.7336 -61.1285 179.656 -176.807 62.3308 -56.8847 -58.0746 -178.9367 61.8478 0.2439 -178.9672 -177.3735 3.4154 -55.196 64.8548 -175.4261 122.0481 -117.9011 1.818 -0.4753 -178.9885 178.7065 0.1934 39.2818 -143.7302 -139.7395 37.2485 -179.2622 -59.7774 60.8903 60.6177 -179.8974 -59.2298 -58.9985 60.4864 -178.8459 -179.2562 1.8642 -1.8606 179.2598 179.3822 -0.5125 1.9601 -177.9346 0.5338 -178.8185 179.43 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0519201308 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4536,-2.8195,.2645;-2.0825,-.6239,-.5495;-1.5442,.0515,-1.5718;2.4425,-.8572,-.277;1.4937,2.4838,.8944;2.1484,3.2763,.069;-3.496,-.4317,-.2405;-3.7445,1.0108,.2299;-4.3519,-.8413,-1.4299;-1.1746,-1.3222,.1529;-5.1864,1.1775,.6988;-2.7833,1.418,1.3419;.0464,-1.0758,-.4618;-.2593,-.2055,-1.5256;-1.5093,-2.123,1.3577;1.3423,-1.6569,-.104;3.7823,-1.4445,-.1757;2.3576,.5414,-.2063;4.3534,-1.3736,1.2269;3.0668,1.3699,-1.0457;1.591,1.1769,.7794;2.9152,2.7386,-.8604;-3.7143,-1.1039,.5919;-3.5836,1.6727,-.6275;-5.4031,-.8667,-1.1492;-4.2427,-.1466,-2.2626;-4.0867,-1.8397,-1.7772;-5.9079,1.0129,-.101;-5.3484,2.1882,1.0754;-5.42,.4829,1.5091;-1.7396,1.4101,1.0237;-2.8758,.7569,2.2067;-3.0051,2.4312,1.68;.4067,.2099,-2.2669;-2.0266,-1.5204,2.1044;-2.1542,-2.967,1.1098;-.6086,-2.5179,1.8179;3.7266,-2.4735,-.522;4.4317,-.9213,-.8766;5.3506,-1.8135,1.2389;4.4436,-.3424,1.5706;3.7361,-1.9193,1.9398;3.7053,.9951,-1.834;1.0436,.6009,1.5148;3.4356,3.4354,-1.5041; 0.000000 4.241107 0.000000 4.538857 1.338256 0.000000 2.263148 4.539152 4.289031 0.000000 5.340756 4.952953 4.607284 3.665336 0.000000 6.138401 5.787403 5.169779 4.158379 1.318270 0.000000 5.518656 1.459668 2.411534 5.953865 5.889451 6.760483 0.000000 6.456967 2.458079 3.001327 6.482677 5.481781 6.315382 1.537466 0.000000 6.362994 2.443897 2.949664 6.891522 7.115471 7.839323 1.521485 2.560165 0.000000 3.026893 1.343558 2.235648 3.672140 4.706929 5.674075 2.517270 3.471702 3.582102 0.000000 7.762292 3.799671 4.437249 7.955589 6.809409 7.655059 2.515732 1.525331 3.050155 4.758145 0.000000 6.088426 2.870238 3.448579 5.925080 4.430469 5.421698 2.536441 1.525180 3.904891 3.392662 2.499205 0.000000 2.355444 2.178084 2.243420 2.413110 4.074890 4.862180 3.607333 4.382166 4.509695 1.389073 5.814309 4.180904 0.000000 3.601630 2.109932 1.311146 3.046875 4.020153 4.523534 3.489872 4.087537 4.142815 2.214132 5.580036 4.150813 1.408089 0.000000 3.234016 2.492601 3.648449 4.459942 5.518658 6.647685 3.059692 4.011027 4.182480 1.484820 4.984732 3.763279 2.612892 3.681399 0.000000 1.224680 3.604834 3.661284 1.371054 4.262063 5.001612 4.992961 5.753598 5.903167 2.552099 7.162536 5.344796 1.464609 2.587063 3.238140 0.000000 2.740031 5.933722 5.706022 1.466408 4.670603 5.001556 7.348801 7.927562 8.252423 4.969379 9.384943 7.321560 3.764957 4.437573 5.550997 2.450298 0.000000 3.512126 4.603251 4.162748 1.403012 2.393862 2.756626 5.934065 6.135631 6.958912 4.009827 7.624629 5.440063 2.832372 3.024323 4.949575 2.423630 2.444333 0.000000 3.380195 6.718433 6.681624 2.485867 4.813245 5.274808 8.040735 8.500241 9.117182 5.631586 9.889016 7.664093 4.635718 5.496998 5.911853 3.304197 1.516046 3.115156 0.000000 4.676600 5.544060 4.824552 2.437375 2.734878 2.391780 6.853115 6.939039 7.750773 5.164684 8.437749 6.318805 3.930061 3.711479 6.238411 3.608647 3.031429 1.376226 3.787650 0.000000 4.031804 4.301549 4.077255 2.445100 1.315553 2.285309 5.431928 5.366287 6.653744 3.779761 6.777850 4.416940 3.000163 3.263056 4.564648 2.978703 3.547659 1.401066 3.786242 2.355045 0.000000 5.856181 6.031588 5.254816 3.673403 2.272640 1.319463 7.179086 6.966055 8.121046 5.851813 8.396669 6.250393 4.789455 4.380378 6.937707 4.729361 4.326547 2.359320 4.830608 1.389513 2.623220 0.000000 5.455002 2.048420 3.275023 6.222644 6.331342 7.336872 1.091992 2.145654 2.136176 2.586501 2.717176 2.790922 3.905597 4.150652 2.546881 5.134117 7.543498 6.341259 8.097055 7.401656 5.777807 7.798976 0.000000 6.808019 2.744823 2.771182 6.545002 5.362155 5.992629 2.141499 1.095103 2.748610 3.921925 2.138544 2.140984 4.556199 3.922413 4.759302 5.968692 8.011121 6.062569 8.701350 6.670420 5.385302 6.589743 3.035413 0.000000 7.268147 3.383074 3.989106 7.893927 7.935255 8.699039 2.156811 2.859746 1.088335 4.447787 2.764229 4.276574 5.496678 5.199785 4.798317 6.871512 9.254933 7.943571 10.054402 8.760866 7.537469 9.070634 2.437196 3.167306 0.000000 6.780727 2.798028 2.792580 7.009953 7.056344 7.615675 2.174257 2.792922 1.089896 4.077935 3.378396 4.191684 4.743721 4.051454 4.948057 6.175208 8.392904 6.947353 9.358092 7.563720 6.710994 7.843899 3.056738 2.533390 1.761989 0.000000 5.985233 2.646178 3.175398 6.770970 7.547911 8.273930 2.166282 3.503019 1.089821 3.531745 4.055046 4.694736 4.404132 4.169297 4.068177 5.683945 8.040052 7.047434 8.970838 7.874601 6.918979 8.415962 2.508545 3.729937 1.753290 1.768199 0.000000 8.307358 4.185001 4.704225 8.559043 7.611714 8.369908 2.814834 2.188577 2.761402 5.283994 1.089690 3.465417 6.320341 5.951544 5.595417 7.726165 9.997256 8.279596 10.618458 9.031375 7.552194 9.022329 3.126158 2.472879 2.210551 2.964747 3.776752 0.000000 8.485405 4.605949 5.103480 8.473604 6.850933 7.641920 3.467944 2.161865 4.055549 5.531185 1.090687 2.691485 6.490072 6.196314 5.779689 7.806543 9.906210 7.983576 10.336053 8.716967 7.019007 8.505201 3.707021 2.506018 3.779438 4.220860 5.094418 1.754448 0.000000 7.726653 4.074575 4.969919 8.173416 7.223622 8.194926 2.756683 2.173066 3.395915 4.808385 1.092455 2.802585 6.016286 6.026306 4.701823 7.273927 9.551796 7.964729 9.952122 8.907302 7.082968 8.954247 2.503750 3.058281 2.981344 4.000962 4.239350 1.763863 1.760998 0.000000 5.353743 2.594183 2.936085 4.931764 3.409359 4.417027 2.841747 2.192958 4.232399 2.922792 3.469846 1.091191 3.402391 3.361598 3.556344 4.491831 6.330815 4.365128 6.701806 5.233133 3.347689 5.194409 3.225827 2.489085 4.829773 4.414563 4.890311 4.335599 3.692140 3.826320 0.000000 5.941894 3.183212 4.067933 6.087538 4.878229 6.013275 2.790410 2.174122 4.237710 3.381464 2.790936 1.092529 4.361066 4.658607 3.298756 5.381283 7.406278 5.766923 7.599963 6.802133 4.708097 6.846202 2.602502 3.061466 4.503953 4.760178 4.907146 3.818995 3.072899 2.652305 1.765600 0.000000 7.032328 3.893047 4.286244 6.657329 4.567234 5.465179 3.482167 2.160300 4.711141 4.446376 2.700422 1.090863 5.118430 4.976735 4.804365 6.228614 8.033345 5.990677 8.296310 6.739799 4.848609 6.449729 3.766101 2.496891 4.962965 4.870394 5.600244 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1.092201 4.097055 3.401192 4.213926 4.773924 4.087663 4.975902 6.219187 8.488274 6.975682 9.355362 7.583569 6.705041 7.836260 3.061498 2.550870 1.770914 0.000000 6.053202 2.647167 3.198992 6.844040 7.556797 8.282551 2.166675 3.519388 1.092478 3.554226 4.082813 4.708721 4.440899 4.209374 4.100209 5.740509 8.144854 7.096520 8.972048 7.908498 6.947577 8.431431 2.507870 3.744642 1.765595 1.774574 0.000000 8.351714 4.211668 4.745860 8.582797 7.559904 8.341548 2.830632 2.195833 2.784889 5.316047 1.091876 3.482993 6.356730 5.997290 5.635747 7.755167 10.025816 8.283602 10.524071 9.042855 7.520741 9.019948 3.156382 2.483349 2.236330 2.984839 3.807407 0.000000 8.498022 4.632944 5.146568 8.458962 6.780367 7.610529 3.486493 2.168162 4.085420 5.551464 1.093488 2.704666 6.511935 6.234292 5.801465 7.806243 9.878937 7.959058 10.183574 8.713557 6.958602 8.500694 3.733963 2.518620 3.809894 4.248775 5.125059 1.763757 0.000000 7.754016 4.104150 5.019953 8.180291 7.210152 8.211480 2.771063 2.177443 3.414604 4.838040 1.095741 2.813895 6.050868 6.073884 4.735312 7.291515 9.542780 7.971184 9.810830 8.928256 7.069030 8.981380 2.530866 3.066879 2.997084 4.017813 4.259718 1.771274 1.768548 0.000000 5.277901 2.568042 2.950966 4.857768 3.409909 4.472753 2.821808 2.194733 4.230539 2.859359 3.484831 1.092873 3.355283 3.358326 3.477486 4.414214 6.239656 4.321253 6.514947 5.235445 3.291943 5.240093 3.184849 2.502021 4.828892 4.418812 4.869082 4.348824 3.715277 3.826770 0.000000 5.950958 3.227778 4.136292 6.081707 4.921206 6.094268 2.811656 2.178074 4.262363 3.413260 2.786999 1.095084 4.401584 4.719069 3.313303 5.388952 7.365738 5.784764 7.435736 6.847762 4.721238 6.921174 2.613917 3.067559 4.518413 4.782539 4.925978 3.818112 3.059400 2.639797 1.770757 0.000000 6.986304 3.899922 4.302570 6.574347 4.469965 5.425300 3.497085 2.169036 4.739235 4.431579 2.733149 1.093420 5.095718 4.974015 4.790361 6.169359 7.924624 5.910341 8.078131 6.693706 4.738278 6.424092 3.784372 2.495505 4.997246 4.890355 5.618886 3.719087 2.462807 3.145091 1.764882 1.768838 0.000000 4.108920 3.164385 2.089024 3.082754 4.024677 4.196230 4.489619 4.950932 5.003329 3.286980 6.454726 4.994107 2.249251 1.079541 4.733670 3.020146 4.393802 2.865475 5.565909 3.130714 3.404904 3.791397 5.217849 4.582246 6.072844 4.712004 5.013854 6.774164 6.983517 6.998058 4.117357 5.635454 5.665128 0.000000 4.123078 2.816747 4.057697 5.068797 5.513032 6.735141 2.994237 3.589977 4.319332 2.139975 4.412284 3.098726 3.329443 4.260757 1.092417 4.004985 6.167267 5.361383 6.247180 6.652153 4.719396 7.199304 2.327217 4.473173 4.773636 5.108450 4.434687 5.166744 5.097306 4.016029 3.046824 2.431389 4.072101 5.304037 0.000000 3.717913 2.877604 4.111404 5.253689 6.625029 7.717037 3.184693 4.380828 4.005945 2.142078 5.181439 4.417557 3.310919 4.281853 1.093739 3.934993 6.255876 5.894176 6.584213 7.142316 5.644813 7.922553 2.491605 5.156793 4.517101 4.890460 3.678781 5.642663 6.086131 4.795250 4.319254 3.950986 5.484630 5.317178 1.767743 0.000000 2.550689 3.381272 4.373083 4.013355 5.587149 6.729473 4.139433 4.993967 5.268404 2.121921 6.026369 4.508125 2.762170 4.078241 1.088413 2.831406 4.858428 4.723499 4.948623 6.069561 4.478350 6.910520 3.650086 5.689043 5.918798 5.979132 5.076303 6.694132 6.745996 5.721691 4.086011 4.028430 5.485361 5.007279 1.772605 1.768616 0.000000 2.426245 6.147983 6.009909 2.083516 5.643367 6.019128 7.567896 8.296436 8.400692 5.097523 9.736821 7.763942 3.965152 4.755386 5.549568 2.564912 1.088513 3.340332 2.170107 3.947253 4.439268 5.303405 7.675502 8.424599 9.394490 8.594381 8.062426 10.309189 10.325443 9.841441 6.797376 7.818778 8.529131 4.687949 6.341198 6.132232 4.851483 0.000000 3.727796 6.607331 6.201761 2.088886 4.807609 4.862465 8.044973 8.502241 8.940024 5.751339 10.000456 7.855208 4.462913 4.892173 6.443948 3.294526 1.090004 2.619781 2.166204 2.699807 3.865675 3.971544 8.321030 8.463728 9.966480 8.966038 8.771987 10.610205 10.441293 10.249217 6.794918 8.078991 8.446829 4.540280 7.080042 7.197898 5.866348 1.758321 0.000000 4.104883 7.710847 7.703034 3.433198 5.809044 6.212780 9.024243 9.475180 10.119639 6.570981 10.851892 8.576648 5.609933 6.499642 6.726554 4.218382 2.155396 4.122163 1.093226 4.664090 4.819946 5.702632 9.018825 9.688652 11.044434 10.375261 9.938734 11.603320 11.273146 10.875987 7.607058 8.501421 9.158796 6.478764 7.236365 7.483966 5.848549 2.508851 2.493414 0.000000 4.040400 6.781395 6.741008 2.763502 4.149207 4.643003 8.025886 8.238067 9.240066 5.763073 9.603565 7.208618 4.846079 5.624723 6.033901 3.714436 2.170221 2.919428 1.093503 3.576370 3.286830 4.376967 8.093189 8.412448 10.138398 9.444459 9.238320 10.414813 9.907295 9.693159 6.219194 7.205739 7.667896 5.641052 6.355864 6.959929 5.302999 3.078007 2.520284 1.771588 0.000000 2.882664 6.350907 6.582419 2.771314 5.118760 5.866745 7.564400 8.045808 8.734624 5.124609 9.348718 7.130789 4.405937 5.522501 5.077976 3.094959 2.169111 3.599166 1.092239 4.608926 3.968860 5.633916 7.442797 8.394487 9.592043 9.109021 8.579950 10.127369 9.806734 9.279336 6.244236 6.932674 7.781740 5.776680 5.533922 5.858297 4.159503 2.516848 3.074492 1.773894 1.774646 0.000000 4.885063 6.157805 5.341422 2.727402 3.840184 3.374809 7.536720 7.745775 8.312463 5.751692 9.269522 7.238121 4.408506 4.142063 6.850648 3.929659 3.009242 2.160979 4.078490 1.082317 3.378137 2.158661 8.093845 7.422683 9.359947 8.071886 8.324192 9.791177 9.593237 9.753683 6.161055 7.763769 7.671132 3.402843 7.373998 7.655288 6.617351 3.707907 2.333729 4.645081 3.933023 4.888479 0.000000 3.747389 3.954080 4.064027 2.707378 2.046793 3.265019 4.969581 4.911424 6.320976 3.274756 6.254089 3.823860 2.825141 3.414806 3.785448 2.846350 3.798643 2.168079 3.806665 3.365576 1.083103 3.727760 5.140326 5.118025 7.128345 6.521643 6.588065 7.097165 6.511984 6.427874 2.822897 3.961216 4.298367 3.851124 3.789068 4.862473 3.616146 4.568487 4.366221 4.882730 3.403248 3.682198 4.301276 0.000000 6.828901 6.935587 6.003534 4.597713 3.258035 2.047424 8.061408 7.790595 8.897728 6.855428 9.199196 7.169357 5.751995 5.169762 8.009567 5.698931 5.130616 3.363354 5.769641 2.157678 3.728342 1.083626 8.753023 7.275913 9.849126 8.493492 9.198043 9.754409 9.246418 9.842254 6.169861 7.881474 7.248429 4.445950 8.244891 8.926248 7.960112 6.018264 4.543203 6.393043 5.185348 6.535964 2.498111 4.808453 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5367,-2.8425,-.0813;2.0344,-.6,.5851;1.493,.1589,1.5797;-2.5212,-.8215,.2886;-1.5272,2.505,-.9703;-2.1861,3.3322,-.1462;3.4521,-.4153,.2222;3.6672,.9946,-.378;4.3422,-.7239,1.4264;1.1077,-1.348,-.0598;5.1052,1.1538,-.888;2.669,1.2865,-1.506;-.1141,-1.0568,.5529;.1967,-.1103,1.5569;1.4178,-2.2335,-1.2175;-1.4167,-1.6439,.2109;-3.8688,-1.4147,.117;-2.423,.5891,.181;-4.2953,-1.4602,-1.3465;-3.1259,1.4413,1.0106;-1.6414,1.1917,-.8211;-2.963,2.811,.802;3.6497,-1.1519,-.5584;3.5013,1.7177,.4287;5.3894,-.756,1.1233;4.2303,.036,2.2029;4.0844,-1.6971,1.8506;5.8424,1.0691,-.087;5.2323,2.1355,-1.3524;5.3341,.3941,-1.6437;1.6323,1.237,-1.1637;2.7902,.571,-2.3262;2.838,2.2891,-1.9082;-.4703,.3575,2.2653;1.9122,-1.6749,-2.0156;2.0793,-3.0522,-.9201;.4977,-2.663,-1.6094;-3.8399,-2.4133,.5492;-4.5681,-.8205,.7051;-5.2968,-1.8913,-1.4255;-4.3209,-.455,-1.7763;-3.6068,-2.072,-1.9335;-3.7645,1.075,1.804;-1.0899,.585,-1.5288;-3.4737,3.5283,1.4336; 0.4573999 0.1914652 0.1581468 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= 642 642 642 642 642 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 622 RedAO= T EigKep= 2.04D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 9.93D-07 NBFU= 620 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= 641 641 641 641 641 MxSgAt= 45 MxSgA2= 45. 1 -2.53225159e-01 -9.16657438e-01 3.24914130e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001876681 -0.019173066 0.006002995 -0.010337757 -0.003740567 0.006049497 -0.005053675 0.011627751 -0.014250294 0.001842670 0.000011169 -0.001352426 -0.010599974 0.001125479 0.013871378 0.001501511 0.017524046 -0.002810943 -0.005406471 -0.002011165 0.002647625 -0.000943927 0.002541079 -0.000304317 -0.003669813 -0.001894581 -0.002959984 0.001600679 -0.006080599 0.007612326 -0.004406638 0.001433544 0.000248841 0.003434701 0.002013564 0.002861165 0.004373055 -0.001867842 -0.000121556 0.013914467 0.001387776 -0.006471172 0.000007653 -0.001650567 0.003796165 -0.006617344 0.010682803 -0.003827820 0.007165858 -0.003508503 -0.003587296 0.000121277 0.003386949 0.000281105 0.002157708 -0.000201605 0.004064310 0.003569248 0.000253219 -0.004654715 -0.002238912 -0.008897268 0.004040046 0.007482809 -0.001116719 -0.009218498 0.000325135 0.000410855 -0.000104865 0.000537404 -0.000195631 -0.000858025 -0.001528303 0.000230485 0.000817815 0.000929721 0.001320741 -0.000837182 0.001593077 -0.001696178 -0.000216438 -0.000850880 -0.000458460 -0.001309795 0.000126092 0.001892520 0.000764673 0.000095566 -0.001637757 0.001661895 0.001181190 -0.001165649 -0.001139142 -0.000458555 -0.001536615 0.000994970 -0.000751548 0.001816736 0.000361554 0.000559687 0.000069346 0.000461690 -0.001197569 0.001588343 0.000424793 -0.001378146 -0.001344833 -0.001137088 0.002675330 -0.000365737 -0.000694665 -0.001884478 -0.001257117 0.000286860 0.000339433 0.001170794 -0.000401587 0.002104854 -0.001070988 -0.000277872 -0.000568589 0.002120307 0.000014277 -0.001987560 -0.001064550 0.000643925 0.000161998 -0.000842536 -0.000195815 -0.000291486 -0.000877241 -0.000505473 0.000493824 0.001048263 -0.000670936 0.019173066 0.004464520 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -972.840817889610 -972.840818777060 -0.000000887451 -972.840818758700 0.000000018360 -972.840818795097 -0.000000036398 -972.840818795608 -0.000000000511 -972.840818795752 -0.000000000144 -972.840818795737 0.000000000015 -972.840818795675 0.000000000063 -972.840818796 8 9.685649945448e+02 -6.022387347990e+03 2.200844299739e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414735670 LenY= 1414320290 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) PT58195.200S 2024-08-22T12:04:59.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.454187 0.613259 -0.371533 0.291434 0.016593 -0.122503 -0.359922 0.372758 -0.602037 0.245632 -0.669853 -0.617801 0.301547 -0.453408 -0.616663 0.036917 -0.249146 0.068379 -0.416461 0.110650 -0.848346 -0.252033 0.186010 0.164950 0.162777 0.181198 0.160811 0.151312 0.152677 0.155595 0.155116 0.159075 0.156584 0.178650 0.192537 0.197866 0.179630 0.183734 0.185751 0.164426 0.158349 0.159516 0.188366 0.214451 0.187343 -0.00000 -19.10853 -14.38992 -14.36484 -14.35805 -14.35507 -14.33565 -10.29577 -10.24879 -10.22535 -10.22330 -10.22179 -10.21360 -10.20677 -10.20357 -10.19936 -10.17889 -10.17237 -10.17017 -10.15739 -10.15606 -10.15090 -10.14924 -1.05978 -1.05327 -1.02869 -0.96296 -0.86200 -0.83936 -0.82344 -0.82117 -0.79083 -0.76250 -0.73344 -0.71360 -0.68259 -0.67706 -0.67418 -0.65587 -0.64109 -0.61750 -0.58969 -0.58109 -0.54381 -0.53546 -0.53069 -0.51071 -0.49829 -0.48538 -0.47788 -0.46174 -0.45104 -0.44721 -0.44218 -0.44021 -0.43913 -0.43182 -0.42541 -0.42058 -0.41520 -0.41337 -0.39916 -0.39015 -0.38605 -0.38131 -0.37871 -0.37478 -0.37264 -0.35979 -0.35140 -0.33656 -0.33436 -0.32743 -0.32593 -0.32516 -0.30724 -0.30550 -0.28452 -0.26929 -0.25866 -0.25564 -0.24552 -0.06884 -0.04290 -0.02101 -0.00035 0.00534 0.01397 0.01715 0.02055 0.02920 0.03078 0.03176 0.04220 0.04511 0.04732 0.05004 0.05286 0.05652 0.06090 0.06721 0.07026 0.07242 0.07493 0.07699 0.08009 0.08252 0.08647 0.09017 0.09306 0.09703 0.09963 0.10188 0.10418 0.10772 0.11094 0.11514 0.11660 0.12190 0.12323 0.12535 0.12770 0.13511 0.13869 0.14182 0.14568 0.14901 0.15294 0.15458 0.15813 0.15849 0.16201 0.16338 0.17015 0.17345 0.17780 0.18030 0.18298 0.18501 0.18639 0.18992 0.19102 0.19390 0.19510 0.19931 0.19965 0.20116 0.20444 0.20500 0.21067 0.21418 0.21718 0.22071 0.22381 0.22423 0.22853 0.23236 0.23353 0.23494 0.23807 0.23925 0.24523 0.24814 0.25135 0.25220 0.25799 0.25865 0.26156 0.26363 0.26531 0.27050 0.27181 0.27348 0.27553 0.27987 0.28446 0.28584 0.28630 0.29004 0.29219 0.29525 0.29903 0.30357 0.30658 0.30820 0.31189 0.31300 0.31761 0.32341 0.32614 0.32995 0.33063 0.33253 0.34174 0.34406 0.34653 0.35176 0.35592 0.36161 0.36742 0.37369 0.37581 0.38217 0.38414 0.38825 0.39593 0.40201 0.40772 0.41106 0.42023 0.42262 0.43168 0.43622 0.44371 0.45096 0.45780 0.46648 0.46762 0.47367 0.48554 0.49331 0.50491 0.51301 0.51628 0.52548 0.52875 0.53223 0.53725 0.54239 0.54658 0.55339 0.55757 0.56409 0.57089 0.57335 0.58120 0.58706 0.59722 0.59992 0.60590 0.61210 0.61802 0.62660 0.62924 0.63159 0.64078 0.64823 0.65641 0.65917 0.66494 0.66997 0.67582 0.68000 0.68097 0.68399 0.68832 0.69056 0.70448 0.70610 0.71309 0.71683 0.71819 0.72106 0.72534 0.73127 0.73878 0.74066 0.74519 0.75063 0.75501 0.75943 0.76072 0.76858 0.77041 0.77443 0.77553 0.78961 0.79191 0.79847 0.80272 0.81012 0.81352 0.82181 0.83214 0.83527 0.84403 0.85126 0.86208 0.87632 0.88009 0.89437 0.89810 0.90471 0.91923 0.92607 0.93586 0.93869 0.94068 0.94888 0.95546 0.96752 0.96884 0.97644 0.98115 0.98583 1.00169 1.01192 1.02222 1.03457 1.05087 1.05560 1.06135 1.07311 1.07995 1.08844 1.09853 1.10873 1.11613 1.11731 1.12625 1.13921 1.14639 1.16176 1.17432 1.18011 1.18263 1.19552 1.20880 1.21304 1.22888 1.23902 1.24134 1.25422 1.26382 1.26946 1.28193 1.30243 1.30816 1.32769 1.34159 1.35395 1.36421 1.38238 1.39625 1.39906 1.40583 1.41277 1.41907 1.44077 1.45117 1.46279 1.47294 1.47961 1.48933 1.49163 1.50693 1.50875 1.51371 1.52726 1.53264 1.54347 1.54796 1.54916 1.56266 1.56792 1.57024 1.58161 1.58383 1.58902 1.59608 1.60040 1.60618 1.60965 1.61235 1.61683 1.62284 1.62961 1.63508 1.64448 1.65576 1.65905 1.66826 1.67366 1.67627 1.68454 1.68623 1.69384 1.70141 1.71392 1.72113 1.72920 1.73102 1.73550 1.73947 1.75110 1.76504 1.77206 1.78055 1.78793 1.79293 1.79950 1.80825 1.81383 1.82296 1.82553 1.83088 1.83970 1.84489 1.86758 1.87776 1.88388 1.89394 1.90846 1.91081 1.92055 1.95111 1.96059 1.96697 1.97514 1.99280 1.99845 2.00451 2.02058 2.03438 2.04530 2.04965 2.06483 2.06903 2.07773 2.07958 2.08781 2.09889 2.10604 2.10960 2.12524 2.12694 2.14118 2.15995 2.17192 2.18905 2.19331 2.20372 2.21337 2.21767 2.24255 2.26356 2.27350 2.28379 2.29170 2.30942 2.32822 2.33474 2.34223 2.34531 2.36668 2.38356 2.39881 2.40789 2.41817 2.42620 2.43233 2.44802 2.45329 2.47987 2.48664 2.49067 2.49372 2.50070 2.50850 2.51031 2.52193 2.52258 2.53979 2.54596 2.55605 2.55758 2.56699 2.57783 2.58231 2.59605 2.60267 2.60593 2.61066 2.61439 2.62532 2.63449 2.65638 2.67061 2.67756 2.68369 2.68985 2.69752 2.70089 2.70491 2.71031 2.71426 2.72266 2.72937 2.73186 2.74654 2.75423 2.75902 2.76841 2.77623 2.79518 2.80020 2.80831 2.82157 2.83412 2.84158 2.85704 2.87125 2.87404 2.88782 2.89563 2.89817 2.91176 2.92868 2.93288 2.94070 2.94483 2.95295 2.95717 2.96962 2.98524 2.99021 2.99535 3.00114 3.02851 3.05638 3.06825 3.08482 3.09667 3.11993 3.12555 3.15535 3.16930 3.19737 3.24979 3.27095 3.28071 3.29381 3.33861 3.34582 3.37442 3.39473 3.41460 3.46735 3.47416 3.52486 3.53899 3.56140 3.61736 3.62280 3.66949 3.72050 3.75703 3.76811 3.79798 3.80034 3.81400 3.82605 3.83005 3.83329 3.83483 3.84582 3.85087 3.85678 3.86440 3.87321 3.88485 3.95574 3.96202 3.96912 4.00302 4.02262 4.02948 4.04774 4.06513 4.10980 4.13642 4.24102 4.26883 4.27400 4.29414 4.31011 4.36363 4.39400 4.58703 4.60149 4.65729 4.89118 5.01962 5.08036 5.11609 5.25323 5.45501 5.54717 5.77674 23.71481 23.77039 23.84026 23.86075 23.88368 23.90831 23.96429 23.98094 23.98446 24.00127 24.00551 24.01009 24.01469 24.03709 24.11783 24.11993 35.54563 35.55132 35.57792 35.60565 35.60994 50.03248 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.459720 0.581660 -0.358436 0.290398 0.020087 -0.129673 -0.354796 0.391335 -0.600640 0.259773 -0.673186 -0.633323 0.331634 -0.483218 -0.614425 0.001922 -0.252027 0.027058 -0.415026 0.140770 -0.818982 -0.259317 0.187405 0.164235 0.164029 0.180961 0.161620 0.152680 0.153860 0.156765 0.156829 0.159771 0.158051 0.184376 0.193722 0.198911 0.180457 0.184554 0.185784 0.165186 0.158526 0.160897 0.190839 0.217372 0.191299 -0.00000 -3.04562402e-01 -8.69367690e-01 1.87305645e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7741 -2.2097 0.4761 2.3893 -95.8366 -166.3358 -133.2309 -6.5574 -16.4587 10.9903 35.9645 -34.5347 -1.4298 -6.5574 -16.4587 10.9903 -56.5255 -39.3847 -0.6538 48.9214 -12.8505 24.7096 -21.1757 -8.3373 27.5290 -22.1364 -6062.7640 -2829.5935 -973.2306 -23.2180 -115.3343 20.8353 107.4744 -61.6963 37.1997 -1488.5913 -1248.8047 -552.0159 73.0044 -92.1676 -20.5798 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -972.8408188 5.736E-9 8.147E-6 26.7546159,-26.4790867,-0.2755292,4.2435226,-12.4556232,-6.8022504 C01[X(C16H23N5O1)] 0.3051603 -0.878032 -0.1399246 0.000003368 -0.000009158 0.000000409 0.000016493 -0.000012238 0.000030664 0.000005164 -0.000009438 -0.000025097 -0.000022355 0.000008997 0.000009388 0.000003479 0.000006681 -0.000002656 -0.000010972 0.000000027 0.000016710 -0.000005684 0.000012782 -0.000000731 -0.000000146 -0.000015675 -0.000006109 0.000004010 -0.000002084 -0.000001380 -0.000024642 0.000007445 -0.000028806 0.000000467 -0.000003870 0.000003059 0.000000562 -0.000004442 0.000004724 0.000005053 -0.000005181 0.000001878 -0.000002573 0.000013155 0.000014991 0.000001930 -0.000006238 -0.000000451 0.000016109 0.000021660 -0.000014278 0.000014670 -0.000003457 -0.000014095 -0.000003902 -0.000018589 0.000009132 -0.000001803 0.000003240 0.000002178 0.000002930 0.000022729 0.000002933 0.000001876 0.000000836 -0.000004362 0.000003401 -0.000009445 -0.000001178 0.000001533 -0.000005492 -0.000001037 -0.000001705 0.000001511 0.000003260 0.000001511 -0.000001365 -0.000003018 0.000000179 0.000001078 -0.000000533 0.000000417 0.000000491 -0.000002908 -0.000000930 -0.000001587 0.000002219 -0.000002407 -0.000004539 0.000003050 -0.000000595 -0.000004911 -0.000000120 -0.000001787 -0.000001146 0.000002547 -0.000002555 -0.000003945 0.000000265 -0.000001457 -0.000003018 0.000002041 -0.000000271 0.000007950 -0.000000517 0.000003714 -0.000000164 -0.000000752 -0.000000552 0.000000950 -0.000002980 0.000000018 -0.000005631 -0.000006336 -0.000000191 0.000005220 -0.000000674 0.000000172 0.000001938 0.000002086 0.000000033 0.000001569 -0.000002035 0.000000555 -0.000000450 -0.000001074 0.000001459 -0.000001470 -0.000003148 -0.000001820 0.000005483 0.000001240 -0.000000402 0.000002580 0.000003940 -0.000002355 0.000007213 0.000007561 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.482,-2.8391,.1941;-2.0897,-.6378,-.5951;-1.5478,.0667,-1.6288;2.4658,-.8404,-.2833;1.469,2.5485,.7936;2.1282,3.3305,-.0734;-3.5078,-.4346,-.2439;-3.7241,1.0056,.2793;-4.3967,-.8081,-1.4304;-1.1631,-1.3494,.0899;-5.1626,1.1912,.7788;-2.727,1.3583,1.3908;.059,-1.0909,-.5366;-.2513,-.2002,-1.5904;-1.4738,-2.1713,1.2934;1.3616,-1.658,-.1624;3.8135,-1.4228,-.0789;2.3668,.5738,-.252;4.2388,-1.3891,1.3852;3.07,1.3805,-1.1257;1.5841,1.2291,.7155;2.9062,2.7593,-.9914;-3.7057,-1.1281,.5751;-3.5579,1.6842,-.5651;-5.4441,-.8244,-1.1269;-4.2845,-.091,-2.2466;-4.1381,-1.8026,-1.8013;-5.899,1.0631,-.0171;-5.2906,2.1965,1.1895;-5.3918,.4732,1.5742;-1.69,1.291,1.0525;-2.8485,.6881,2.2482;-2.8968,2.3811,1.7382;.416,.2291,-2.3224;-1.9692,-1.5709,2.0598;-2.1346,-3.0052,1.04;-.5538,-2.5786,1.7086;3.7856,-2.4433,-.4567;4.5131,-.8607,-.6976;5.2405,-1.8148,1.4882;4.2635,-.3622,1.7603;3.5502,-1.9688,2.0038;3.7094,.9723,-1.8977;1.0322,.6612,1.4545;3.4171,3.4419,-1.6603; Gaussian 16 GINC-CIBELES25 ALCAMI Optimization Dimpropyridaz CONF1 water EM64L-G16RevC.01 129 C1[X(C16H23N5O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.482,-2.8391,.1941;-2.0897,-.6378,-.5951;-1.5478,.0667,-1.6288;2.4658,-.8404,-.2833;1.469,2.5485,.7936;2.1282,3.3305,-.0734;-3.5078,-.4346,-.2439;-3.7241,1.0056,.2793;-4.3967,-.8081,-1.4304;-1.1631,-1.3494,.0899;-5.1626,1.1912,.7788;-2.727,1.3583,1.3908;.059,-1.0909,-.5366;-.2513,-.2002,-1.5904;-1.4738,-2.1713,1.2934;1.3616,-1.658,-.1624;3.8135,-1.4228,-.0789;2.3668,.5738,-.252;4.2388,-1.3891,1.3852;3.07,1.3805,-1.1257;1.5841,1.2291,.7155;2.9062,2.7593,-.9914;-3.7057,-1.1281,.5751;-3.5579,1.6842,-.5651;-5.4441,-.8244,-1.1269;-4.2845,-.091,-2.2466;-4.1381,-1.8026,-1.8013;-5.899,1.0631,-.0171;-5.2906,2.1965,1.1895;-5.3918,.4732,1.5742;-1.69,1.291,1.0525;-2.8485,.6881,2.2482;-2.8968,2.3811,1.7382;.416,.2291,-2.3224;-1.9692,-1.5709,2.0598;-2.1346,-3.0052,1.04;-.5538,-2.5786,1.7086;3.7856,-2.4433,-.4567;4.5131,-.8607,-.6976;5.2405,-1.8148,1.4882;4.2635,-.3622,1.7603;3.5502,-1.9688,2.0038;3.7094,.9723,-1.8977;1.0322,.6612,1.4545;3.4171,3.4419,-1.6603; Optimization Dimpropyridaz CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 17 17 17 18 18 19 19 19 20 20 21 22 16 3 7 10 14 16 17 18 6 21 22 8 9 23 11 12 24 25 26 27 13 15 28 29 30 31 32 33 14 16 34 35 36 37 19 38 39 20 21 40 41 42 22 43 44 45 1.2395 1.3632 1.475 1.3543 1.3242 1.3793 1.4823 1.4181 1.3408 1.3267 1.3321 1.5474 1.5289 1.0913 1.5341 1.5343 1.0959 1.0906 1.0922 1.0925 1.3974 1.4902 1.0919 1.0935 1.0957 1.0929 1.0951 1.0934 1.4143 1.4691 1.0795 1.0924 1.0937 1.0884 1.525 1.0885 1.09 1.3815 1.4064 1.0932 1.0935 1.0922 1.395 1.0823 1.0831 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 7 2 16 16 17 6 5 2 2 2 8 8 9 7 7 7 11 11 12 7 7 7 25 25 26 2 2 13 8 8 8 28 28 29 8 8 8 31 31 32 10 10 14 3 3 13 10 10 10 35 35 36 1 1 4 4 4 4 19 19 38 4 4 20 17 17 17 40 40 41 18 18 22 5 5 18 6 6 20 2 2 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 7 10 10 14 17 18 18 21 22 8 9 23 9 23 23 11 12 24 12 24 24 25 26 27 26 27 27 13 15 15 28 29 30 29 30 30 31 32 33 32 33 33 14 16 16 13 34 34 35 36 37 36 37 37 4 13 13 19 38 39 38 39 39 20 21 21 40 41 42 41 42 42 22 43 43 18 44 44 20 45 45 119.4415 112.5257 127.5671 105.2517 118.8719 122.2338 116.8891 119.9527 118.8653 110.0676 109.9058 105.3993 114.1087 108.2035 108.7669 110.7189 111.5966 107.1334 110.2255 108.5486 108.4954 110.2459 111.0917 110.3795 108.4475 107.9513 108.6388 105.9277 123.7575 130.2711 112.3923 110.0806 110.6811 107.6226 108.1297 107.7709 112.2258 110.7553 110.1385 108.059 107.656 107.8488 104.9863 126.1453 128.863 111.3062 120.3601 128.3174 110.9748 111.0634 109.77 107.9203 108.7431 108.2878 120.8173 121.8145 117.2986 112.1672 107.2846 107.6162 111.168 110.7654 107.6306 122.1942 121.2482 116.5051 109.7172 110.8755 110.863 108.222 108.5204 108.5677 117.16 122.1148 120.7156 123.5138 115.9184 120.5678 123.9678 115.5107 120.5186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 7 10 3 3 3 10 10 10 3 3 7 7 2 2 17 17 18 18 16 16 16 18 18 18 16 16 17 17 21 6 6 5 5 2 2 2 9 9 9 23 23 23 2 2 2 8 8 8 23 23 23 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 2 2 15 15 2 2 2 13 13 13 10 10 16 16 10 10 14 14 4 4 4 38 38 38 39 39 39 4 4 21 21 4 4 20 20 18 18 43 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 3 3 7 7 7 7 7 7 10 10 10 10 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 6 21 21 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 8 9 23 8 9 23 13 15 13 15 13 34 1 13 1 13 19 38 39 19 38 39 20 21 20 21 22 18 44 20 45 11 12 24 11 12 24 11 12 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 14 16 14 16 35 36 37 35 36 37 3 34 3 34 1 4 1 4 40 41 42 40 41 42 40 41 42 22 43 22 43 5 44 5 44 6 45 6 45 172.4149 -0.3406 -65.6135 60.8838 177.9256 105.9359 -127.5668 -10.525 0.0492 177.8628 -171.9869 5.8266 0.4978 179.1458 4.5534 -172.4664 -158.831 24.1493 -87.881 34.4727 150.0429 76.3833 -161.263 -45.6928 -137.1633 45.5629 59.1423 -118.1315 -0.9175 -0.5418 179.3574 0.9247 -179.6936 -174.4105 -51.2314 67.3925 61.4923 -175.3285 -56.7046 -59.719 63.4602 -177.9159 170.361 -69.3905 51.1872 -65.4551 54.7934 175.3712 55.4434 175.6919 -63.7303 -62.7359 177.3139 58.2787 173.2956 53.3455 -65.6898 54.5958 -65.3544 175.6104 59.7336 -61.1285 179.656 -176.807 62.3308 -56.8847 -58.0746 -178.9367 61.8478 0.2439 -178.9672 -177.3735 3.4154 -55.196 64.8548 -175.4261 122.0481 -117.9011 1.818 -0.4753 -178.9885 178.7065 0.1934 39.2818 -143.7302 -139.7395 37.2485 -179.2622 -59.7774 60.8903 60.6177 -179.8974 -59.2298 -58.9985 60.4864 -178.8459 -179.2562 1.8642 -1.8606 179.2598 179.3822 -0.5125 1.9601 -177.9346 0.5338 -178.8185 179.43 0.0777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00122 0.00177 0.00237 0.00257 0.00327 0.00374 0.00409 0.00544 0.00636 0.00658 0.00891 0.01084 0.01382 0.01455 0.01616 0.01755 0.02302 0.02475 0.02781 0.02875 0.03453 0.03497 0.03630 0.03804 0.04007 0.04169 0.04239 0.04290 0.04378 0.04395 0.04421 0.04450 0.04481 0.04528 0.04547 0.04676 0.04802 0.04978 0.05211 0.05309 0.05540 0.05599 0.05747 0.05787 0.08160 0.11015 0.11249 0.11855 0.12151 0.12162 0.12205 0.12237 0.12355 0.12707 0.12854 0.12995 0.13430 0.13559 0.13974 0.14168 0.14638 0.14709 0.14813 0.15026 0.16184 0.16437 0.17408 0.18272 0.18651 0.18715 0.19243 0.19518 0.20167 0.20508 0.21811 0.22612 0.22959 0.23344 0.24472 0.25250 0.26679 0.27388 0.27681 0.27823 0.28323 0.28430 0.29592 0.30448 0.31075 0.31736 0.32166 0.32815 0.32965 0.33028 0.33289 0.33309 0.33332 0.33425 0.33523 0.33567 0.33594 0.33938 0.33948 0.34172 0.34254 0.34274 0.34356 0.34653 0.34697 0.34970 0.35152 0.35881 0.36058 0.36196 0.36815 0.37969 0.38226 0.40670 0.42238 0.42632 0.43324 0.43498 0.46912 0.48813 0.49975 0.53592 0.53931 0.55777 0.71152 Angle between quadratic step and forces= 76.22 degrees. 1 2 3 0.00091416 0.00000124 0.00000000 0.00000119 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.34239 2.57608 2.78737 2.55929 2.50240 2.60642 2.80123 2.67973 2.53370 2.50708 2.51722 2.92416 2.88926 2.06223 2.89894 2.89935 2.07101 2.06092 2.06396 2.06448 2.64077 2.81605 2.06335 2.06639 2.07065 2.06523 2.06941 2.06626 2.67273 2.77628 2.04004 2.06437 2.06687 2.05680 2.88185 2.05699 2.05981 2.61071 2.65778 2.06590 2.06642 2.06403 2.63617 2.04528 2.04677 2.04776 2.08465 1.96394 2.22647 1.83699 2.07471 2.13338 2.04010 2.09357 2.07459 1.92104 1.91822 1.83956 1.99157 1.88851 1.89834 1.93241 1.94773 1.86983 1.92380 1.89453 1.89360 1.92415 1.93892 1.92649 1.89277 1.88411 1.89611 1.84879 2.15998 2.27366 1.96162 1.92127 1.93175 1.87837 1.88722 1.88096 1.95871 1.93304 1.92228 1.88599 1.87895 1.88232 1.83236 2.20165 2.24908 1.94266 2.10068 2.23956 1.93688 1.93842 1.91585 1.88356 1.89793 1.88998 2.10866 2.12606 2.04725 1.95769 1.87247 1.87826 1.94025 1.93322 1.87851 2.13269 2.11618 2.03340 1.91493 1.93514 1.93492 1.88883 1.89404 1.89486 2.04483 2.13131 2.10688 2.15572 2.02316 2.10431 2.16365 2.01604 2.10345 3.00921 -0.00594 -1.14517 1.06262 3.10539 1.84893 -2.22646 -0.18370 0.00086 3.10429 -3.00174 0.10169 0.00869 3.12668 0.07947 -3.01011 -2.77212 0.42148 -1.53381 0.60166 2.61874 1.33314 -2.81457 -0.79749 -2.39395 0.79522 1.03223 -2.06178 -0.01601 -0.00946 3.13038 0.01614 -3.13625 -3.04404 -0.89416 1.17622 1.07324 -3.06006 -0.98968 -1.04229 1.10759 -3.10522 2.97336 -1.21109 0.89339 -1.14241 0.95633 3.06080 0.96767 3.06640 -1.11230 -1.09495 3.09471 1.01715 3.02458 0.93105 -1.14650 0.95288 -1.14065 3.06498 1.04255 -1.06689 3.13559 -3.08586 1.08788 -0.99282 -1.01359 -3.12304 1.07945 0.00426 -3.12357 -3.09575 0.05961 -0.96335 1.13193 -3.06176 2.13014 -2.05776 0.03173 -0.00830 -3.12394 3.11902 0.00338 0.68560 -2.50856 -2.43891 0.65011 -3.12872 -1.04331 1.06274 1.05798 -3.13980 -1.03375 -1.02972 1.05569 -3.12145 -3.12861 0.03254 -0.03247 3.12867 3.13081 -0.00894 0.03421 -3.10554 0.00932 -3.12097 3.13164 0.00136 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00018 -0.00017 -0.00020 -0.00022 -0.00021 -0.00003 0.00013 0.00040 0.00056 -0.00320 -0.00328 -0.00313 -0.00369 -0.00377 -0.00362 -0.00010 0.00003 -0.00026 -0.00013 0.00016 0.00010 0.00035 0.00029 0.00001 0.00000 0.00002 0.00007 0.00006 0.00008 0.00003 0.00002 0.00004 0.00001 0.00005 0.00002 0.00006 0.00000 0.00005 -0.00001 0.00004 -0.00001 -0.00002 -0.00005 -0.00006 0.00002 0.00004 0.00002 -0.00007 -0.00001 -0.00004 0.00005 -0.00005 -0.00005 0.00002 0.00003 -0.00005 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00005 -0.00001 -0.00000 -0.00000 -0.00000 -0.00004 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00007 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00007 0.00003 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00014 -0.00012 0.00002 -0.00002 -0.00000 -0.00015 0.00007 0.00003 -0.00002 0.00001 0.00007 -0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00003 -0.00000 0.00000 0.00003 0.00002 0.00002 -0.00004 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00000 -0.00002 0.00002 -0.00020 -0.00020 0.00020 0.00023 0.00023 0.00020 0.00023 0.00024 0.00014 -0.00025 0.00014 -0.00025 0.00018 0.00006 0.00035 0.00041 -0.00005 0.00001 -0.00026 -0.00030 -0.00026 0.00012 0.00008 0.00012 -0.00003 -0.00005 -0.00042 -0.00043 0.00001 -0.00001 -0.00005 -0.00000 0.00001 0.00004 -0.00000 0.00002 0.00004 -0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00016 0.00016 0.00016 0.00018 0.00017 0.00017 0.00018 0.00017 0.00018 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 -0.00007 -0.00005 -0.00004 -0.00003 -0.00015 -0.00018 -0.00016 -0.00016 -0.00018 -0.00017 -0.00020 -0.00022 -0.00021 -0.00003 0.00013 0.00040 0.00056 -0.00320 -0.00328 -0.00313 -0.00369 -0.00377 -0.00362 -0.00010 0.00003 -0.00026 -0.00013 0.00016 0.00010 0.00035 0.00029 0.00001 0.00000 0.00002 0.00007 0.00006 0.00008 0.00003 0.00002 0.00004 0.00001 0.00005 0.00002 0.00006 0.00000 0.00005 -0.00001 0.00004 -0.00001 -0.00002 -0.00005 -0.00006 2.34241 2.57612 2.78738 2.55921 2.50239 2.60638 2.80128 2.67968 2.53365 2.50710 2.51725 2.92411 2.88926 2.06224 2.89895 2.89936 2.07101 2.06092 2.06396 2.06448 2.64078 2.81607 2.06334 2.06639 2.07065 2.06523 2.06941 2.06627 2.67273 2.77629 2.04005 2.06442 2.06684 2.05679 2.88185 2.05698 2.05979 2.61076 2.65777 2.06590 2.06642 2.06403 2.63613 2.04528 2.04677 2.04776 2.08465 1.96395 2.22646 1.83696 2.07469 2.13343 2.04017 2.09359 2.07458 1.92104 1.91820 1.83955 1.99160 1.88848 1.89836 1.93243 1.94773 1.86987 1.92375 1.89452 1.89359 1.92417 1.93891 1.92648 1.89276 1.88410 1.89611 1.84881 2.15991 2.27369 1.96163 1.92127 1.93175 1.87836 1.88722 1.88095 1.95873 1.93302 1.92227 1.88601 1.87894 1.88233 1.83233 2.20179 2.24896 1.94268 2.10066 2.23956 1.93673 1.93849 1.91588 1.88354 1.89793 1.89005 2.10865 2.12607 2.04725 1.95765 1.87245 1.87829 1.94025 1.93322 1.87854 2.13271 2.11620 2.03336 1.91492 1.93514 1.93492 1.88883 1.89403 1.89488 2.04485 2.13129 2.10687 2.15573 2.02312 2.10433 2.16365 2.01602 2.10347 3.00901 -0.00615 -1.14497 1.06285 3.10562 1.84913 -2.22623 -0.18346 0.00100 3.10404 -3.00160 0.10144 0.00887 3.12675 0.07982 -3.00969 -2.77218 0.42149 -1.53407 0.60136 2.61848 1.33326 -2.81449 -0.79737 -2.39398 0.79518 1.03181 -2.06221 -0.01600 -0.00946 3.13033 0.01614 -3.13624 -3.04400 -0.89416 1.17624 1.07328 -3.06006 -0.98967 -1.04228 1.10756 -3.10523 2.97352 -1.21094 0.89355 -1.14223 0.95650 3.06098 0.96785 3.06658 -1.11213 -1.09505 3.09462 1.01707 3.02449 0.93098 -1.14657 0.95283 -1.14069 3.06495 1.04239 -1.06707 3.13542 -3.08602 1.08770 -0.99299 -1.01379 -3.12325 1.07924 0.00423 -3.12344 -3.09535 0.06017 -0.96655 1.12865 -3.06489 2.12645 -2.06153 0.02811 -0.00839 -3.12391 3.11876 0.00325 0.68576 -2.50847 -2.43856 0.65040 -3.12871 -1.04331 1.06276 1.05804 -3.13974 -1.03368 -1.02969 1.05571 -3.12141 -3.12860 0.03258 -0.03245 3.12874 3.13081 -0.00889 0.03420 -3.10551 0.00930 -3.12100 3.13159 0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.005622 0.000914 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.814191e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 644 A 622 A 622 976 644 81 81 1880.1800763878 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0520674433 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.269148 0.000000 4.576731 1.363202 0.000000 2.278270 4.570624 4.329207 0.000000 5.420876 4.974488 4.596561 3.693000 0.000000 6.209087 5.814651 5.156020 4.189796 1.340776 0.000000 5.556196 1.475010 2.451667 5.987454 5.894362 6.780051 0.000000 6.472382 2.477182 3.042718 6.483708 5.441815 6.307058 1.547399 0.000000 6.428308 2.459463 2.986764 6.957761 7.114746 7.844990 1.528933 2.581636 0.000000 3.037548 1.354316 2.259878 3.683356 4.755701 5.723666 2.538838 3.484263 3.613923 0.000000 7.793322 3.830883 4.486345 7.965419 6.769114 7.645839 2.535228 1.534054 3.076402 4.788015 0.000000 6.063496 2.886957 3.489447 5.882357 4.402230 5.441161 2.548747 1.534269 3.929423 3.386693 2.516881 0.000000 2.369568 2.196753 2.261627 2.432980 4.123478 4.903573 3.638473 4.401443 4.553280 1.397433 5.848390 4.180367 0.000000 3.626708 2.135788 1.324212 3.082399 4.024741 4.519877 3.531641 4.124250 4.192741 2.230555 5.627561 4.176757 1.414348 0.000000 3.223515 2.509537 3.681512 4.447227 5.584535 6.716600 3.084901 4.023042 4.221499 1.490192 5.017861 3.746814 2.620248 3.700871 0.000000 1.239538 3.624870 3.686443 1.379258 4.315170 5.047874 5.021394 5.757955 5.957216 2.555992 7.181188 5.312966 1.469143 2.601217 3.228372 0.000000 2.741596 5.977503 5.776216 1.482346 4.693535 5.043202 7.389516 7.927189 8.343382 4.980011 9.388250 7.257602 3.796817 4.505851 5.513537 2.464574 0.000000 3.553853 4.630952 4.180494 1.418055 2.408038 2.772709 5.960458 6.129185 7.003051 4.034287 7.624633 5.409300 2.859735 3.040552 4.967312 2.449418 2.471759 0.000000 3.334889 6.673570 6.684970 2.495773 4.850412 5.371806 7.973385 8.388395 9.101529 5.555214 9.767944 7.488060 4.610109 5.516319 5.766676 3.278098 1.525008 3.168305 0.000000 4.697713 5.565711 4.827322 2.450930 2.758862 2.407671 6.880331 6.947938 7.786780 5.181577 8.452130 6.319674 3.939653 3.707508 6.254093 3.616521 3.083366 1.381527 3.916832 0.000000 4.102773 4.324329 4.081119 2.461327 1.326690 2.309553 5.441992 5.330739 6.672705 3.819303 6.747097 4.365560 3.045693 3.275519 4.609546 3.025896 3.554454 1.406438 3.788301 2.370854 0.000000 5.897128 6.054465 5.243540 3.695054 2.301397 1.332056 7.204108 6.975050 8.139520 5.883018 8.408254 6.274625 4.810184 4.368938 6.979725 4.752500 4.375615 2.369414 4.963208 1.395002 2.646344 0.000000 5.475832 2.054609 3.307743 6.237535 6.351604 7.371168 1.091283 2.154156 2.145253 2.597920 2.746505 2.793835 3.925599 4.181290 2.566247 5.148041 7.553339 6.360458 7.989985 7.422649 5.792931 7.828390 0.000000 6.814439 2.747349 2.790676 6.537388 5.278529 5.940036 2.143523 1.095931 2.768336 3.919974 2.150351 2.149850 4.558941 3.941477 4.760491 5.961037 8.014180 6.035919 8.604491 6.658472 5.318534 6.566780 3.038211 0.000000 7.333113 3.401401 4.028256 7.954732 7.928171 8.701314 2.163576 2.878308 1.090592 4.481398 2.788108 4.299495 5.541084 5.250617 4.841002 6.924062 9.335918 7.983093 10.019406 8.794930 7.550275 9.087856 2.451765 3.188465 0.000000 6.838251 2.800637 2.810018 7.069838 7.022353 7.586380 2.175409 2.810139 1.092201 4.097055 3.401192 4.213926 4.773924 4.087663 4.975902 6.219187 8.488274 6.975682 9.355362 7.583569 6.705041 7.836260 3.061498 2.550870 1.770914 0.000000 6.053202 2.647167 3.198992 6.844040 7.556797 8.282551 2.166675 3.519388 1.092478 3.554226 4.082813 4.708721 4.440899 4.209374 4.100209 5.740509 8.144854 7.096520 8.972048 7.908498 6.947577 8.431431 2.507870 3.744642 1.765595 1.774574 0.000000 8.351714 4.211668 4.745860 8.582797 7.559904 8.341548 2.830632 2.195833 2.784889 5.316047 1.091876 3.482993 6.356730 5.997290 5.635747 7.755167 10.025816 8.283602 10.524071 9.042855 7.520741 9.019948 3.156382 2.483349 2.236330 2.984839 3.807407 0.000000 8.498022 4.632944 5.146568 8.458962 6.780367 7.610529 3.486493 2.168162 4.085420 5.551464 1.093488 2.704666 6.511935 6.234292 5.801465 7.806243 9.878937 7.959058 10.183574 8.713557 6.958602 8.500694 3.733963 2.518620 3.809894 4.248775 5.125059 1.763757 0.000000 7.754016 4.104150 5.019953 8.180291 7.210152 8.211480 2.771063 2.177443 3.414604 4.838040 1.095741 2.813895 6.050868 6.073884 4.735312 7.291515 9.542780 7.971184 9.810830 8.928256 7.069030 8.981380 2.530866 3.066879 2.997084 4.017813 4.259718 1.771274 1.768548 0.000000 5.277901 2.568042 2.950966 4.857768 3.409909 4.472753 2.821808 2.194733 4.230539 2.859359 3.484831 1.092873 3.355283 3.358326 3.477486 4.414214 6.239656 4.321253 6.514947 5.235445 3.291943 5.240093 3.184849 2.502021 4.828892 4.418812 4.869082 4.348824 3.715277 3.826770 0.000000 5.950958 3.227778 4.136292 6.081707 4.921206 6.094268 2.811656 2.178074 4.262363 3.413260 2.786999 1.095084 4.401584 4.719069 3.313303 5.388952 7.365738 5.784764 7.435736 6.847762 4.721238 6.921174 2.613917 3.067559 4.518413 4.782539 4.925978 3.818112 3.059400 2.639797 1.770757 0.000000 6.986304 3.899922 4.302570 6.574347 4.469965 5.425300 3.497085 2.169036 4.739235 4.431579 2.733149 1.093420 5.095718 4.974015 4.790361 6.169359 7.924624 5.910341 8.078131 6.693706 4.738278 6.424092 3.784372 2.495505 4.997246 4.890355 5.618886 3.719087 2.462807 3.145091 1.764882 1.768838 0.000000 4.108920 3.164385 2.089024 3.082754 4.024677 4.196230 4.489619 4.950932 5.003329 3.286980 6.454726 4.994107 2.249251 1.079541 4.733670 3.020146 4.393802 2.865475 5.565909 3.130714 3.404904 3.791397 5.217849 4.582246 6.072844 4.712004 5.013854 6.774164 6.983517 6.998058 4.117357 5.635454 5.665128 0.000000 4.123078 2.816747 4.057697 5.068797 5.513032 6.735141 2.994237 3.589977 4.319332 2.139975 4.412284 3.098726 3.329443 4.260757 1.092417 4.004985 6.167267 5.361383 6.247180 6.652153 4.719396 7.199304 2.327217 4.473173 4.773636 5.108450 4.434687 5.166744 5.097306 4.016029 3.046824 2.431389 4.072101 5.304037 0.000000 3.717913 2.877604 4.111404 5.253689 6.625029 7.717037 3.184693 4.380828 4.005945 2.142078 5.181439 4.417557 3.310919 4.281853 1.093739 3.934993 6.255876 5.894176 6.584213 7.142316 5.644813 7.922553 2.491605 5.156793 4.517101 4.890460 3.678781 5.642663 6.086131 4.795250 4.319254 3.950986 5.484630 5.317178 1.767743 0.000000 2.550689 3.381272 4.373083 4.013355 5.587149 6.729473 4.139433 4.993967 5.268404 2.121921 6.026369 4.508125 2.762170 4.078241 1.088413 2.831406 4.858428 4.723499 4.948623 6.069561 4.478350 6.910520 3.650086 5.689043 5.918798 5.979132 5.076303 6.694132 6.745996 5.721691 4.086011 4.028430 5.485361 5.007279 1.772605 1.768616 0.000000 2.426245 6.147983 6.009909 2.083516 5.643367 6.019128 7.567896 8.296436 8.400692 5.097523 9.736821 7.763942 3.965152 4.755386 5.549568 2.564912 1.088513 3.340332 2.170107 3.947253 4.439268 5.303405 7.675502 8.424599 9.394490 8.594381 8.062426 10.309189 10.325443 9.841441 6.797376 7.818778 8.529131 4.687949 6.341198 6.132232 4.851483 0.000000 3.727796 6.607331 6.201761 2.088886 4.807609 4.862465 8.044973 8.502241 8.940024 5.751339 10.000456 7.855208 4.462913 4.892173 6.443948 3.294526 1.090004 2.619781 2.166204 2.699807 3.865675 3.971544 8.321030 8.463728 9.966480 8.966038 8.771987 10.610205 10.441293 10.249217 6.794918 8.078991 8.446829 4.540280 7.080042 7.197898 5.866348 1.758321 0.000000 4.104883 7.710847 7.703034 3.433198 5.809044 6.212780 9.024243 9.475180 10.119639 6.570981 10.851892 8.576648 5.609933 6.499642 6.726554 4.218382 2.155396 4.122163 1.093226 4.664090 4.819946 5.702632 9.018825 9.688652 11.044434 10.375261 9.938734 11.603320 11.273146 10.875987 7.607058 8.501421 9.158796 6.478764 7.236365 7.483966 5.848549 2.508851 2.493414 0.000000 4.040400 6.781395 6.741008 2.763502 4.149207 4.643003 8.025886 8.238067 9.240066 5.763073 9.603565 7.208618 4.846079 5.624723 6.033901 3.714436 2.170221 2.919428 1.093503 3.576370 3.286830 4.376967 8.093189 8.412448 10.138398 9.444459 9.238320 10.414813 9.907295 9.693159 6.219194 7.205739 7.667896 5.641052 6.355864 6.959929 5.302999 3.078007 2.520284 1.771588 0.000000 2.882664 6.350907 6.582419 2.771314 5.118760 5.866745 7.564400 8.045808 8.734624 5.124609 9.348718 7.130789 4.405937 5.522501 5.077976 3.094959 2.169111 3.599166 1.092239 4.608926 3.968860 5.633916 7.442797 8.394487 9.592043 9.109021 8.579950 10.127369 9.806734 9.279336 6.244236 6.932674 7.781740 5.776680 5.533922 5.858297 4.159503 2.516848 3.074492 1.773894 1.774646 0.000000 4.885063 6.157805 5.341422 2.727402 3.840184 3.374809 7.536720 7.745775 8.312463 5.751692 9.269522 7.238121 4.408506 4.142063 6.850648 3.929659 3.009242 2.160979 4.078490 1.082317 3.378137 2.158661 8.093845 7.422683 9.359947 8.071886 8.324192 9.791177 9.593237 9.753683 6.161055 7.763769 7.671132 3.402843 7.373998 7.655288 6.617351 3.707907 2.333729 4.645081 3.933023 4.888479 0.000000 3.747389 3.954080 4.064027 2.707378 2.046793 3.265019 4.969581 4.911424 6.320976 3.274756 6.254089 3.823860 2.825141 3.414806 3.785448 2.846350 3.798643 2.168079 3.806665 3.365576 1.083103 3.727760 5.140326 5.118025 7.128345 6.521643 6.588065 7.097165 6.511984 6.427874 2.822897 3.961216 4.298367 3.851124 3.789068 4.862473 3.616146 4.568487 4.366221 4.882730 3.403248 3.682198 4.301276 0.000000 6.828901 6.935587 6.003534 4.597713 3.258035 2.047424 8.061408 7.790595 8.897728 6.855428 9.199196 7.169357 5.751995 5.169762 8.009567 5.698931 5.130616 3.363354 5.769641 2.157678 3.728342 1.083626 8.753023 7.275913 9.849126 8.493492 9.198043 9.754409 9.246418 9.842254 6.169861 7.881474 7.248429 4.445950 8.244891 8.926248 7.960112 6.018264 4.543203 6.393043 5.185348 6.535964 2.498111 4.808453 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5367,-2.8425,-.0813;2.0344,-.6,.5851;1.493,.1589,1.5797;-2.5212,-.8215,.2886;-1.5272,2.505,-.9703;-2.1861,3.3322,-.1462;3.4521,-.4153,.2222;3.6672,.9946,-.378;4.3422,-.7239,1.4264;1.1077,-1.348,-.0598;5.1052,1.1538,-.888;2.669,1.2865,-1.506;-.1141,-1.0568,.5529;.1967,-.1103,1.5569;1.4178,-2.2335,-1.2175;-1.4167,-1.6439,.2109;-3.8688,-1.4147,.117;-2.423,.5891,.181;-4.2953,-1.4602,-1.3465;-3.1259,1.4413,1.0106;-1.6414,1.1917,-.8211;-2.963,2.811,.802;3.6497,-1.1519,-.5584;3.5013,1.7177,.4287;5.3894,-.756,1.1233;4.2303,.036,2.2029;4.0844,-1.6971,1.8506;5.8424,1.0691,-.087;5.2323,2.1355,-1.3524;5.3341,.3941,-1.6437;1.6323,1.237,-1.1637;2.7902,.571,-2.3262;2.838,2.2891,-1.9082;-.4703,.3575,2.2653;1.9122,-1.6749,-2.0156;2.0793,-3.0522,-.9201;.4977,-2.663,-1.6094;-3.8399,-2.4133,.5492;-4.5681,-.8205,.7051;-5.2968,-1.8913,-1.4255;-4.3209,-.455,-1.7763;-3.6068,-2.072,-1.9335;-3.7645,1.075,1.804;-1.0899,.585,-1.5288;-3.4737,3.5283,1.4336; 0.4573999 0.1914652 0.1581468 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= 622 RedAO= T EigKep= 2.04D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 9.93D-07 NBFU= 620 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= 641 641 641 641 641 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -972.840818795710 -972.840818796 1 9.685649948857e+02 -6.022387354486e+03 2.200844305893e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414735670 LenY= 1414320290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13950 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.37D-14 1.00D-09 XBig12= 2.50D+02 5.78D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.37D-14 1.00D-09 XBig12= 5.64D+01 1.22D+00. 135 vectors produced by pass 2 Test12= 4.37D-14 1.00D-09 XBig12= 3.96D-01 5.79D-02. 135 vectors produced by pass 3 Test12= 4.37D-14 1.00D-09 XBig12= 1.85D-03 3.40D-03. 135 vectors produced by pass 4 Test12= 4.37D-14 1.00D-09 XBig12= 5.19D-06 1.87D-04. 105 vectors produced by pass 5 Test12= 4.37D-14 1.00D-09 XBig12= 8.35D-09 5.34D-06. 36 vectors produced by pass 6 Test12= 4.37D-14 1.00D-09 XBig12= 1.15D-11 2.76D-07. 3 vectors produced by pass 7 Test12= 4.37D-14 1.00D-09 XBig12= 1.58D-14 1.74D-08. 1 vectors produced by pass 8 Test12= 4.37D-14 1.00D-09 XBig12= 2.27D-17 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 820 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.752 -3.772 356.024 -23.177 22.089 285.047 346.491 -0.657 373.866 -30.774 25.850 299.957 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT62366.700S 2024-08-22T14:16:06.000 -19.10853 -14.38992 -14.36484 -14.35805 -14.35507 -14.33565 -10.29577 -10.24879 -10.22535 -10.22330 -10.22179 -10.21360 -10.20677 -10.20357 -10.19936 -10.17889 -10.17237 -10.17017 -10.15739 -10.15606 -10.15090 -10.14924 -1.05978 -1.05327 -1.02869 -0.96296 -0.86200 -0.83936 -0.82344 -0.82117 -0.79083 -0.76250 -0.73344 -0.71360 -0.68259 -0.67706 -0.67418 -0.65587 -0.64109 -0.61750 -0.58969 -0.58109 -0.54381 -0.53546 -0.53069 -0.51071 -0.49829 -0.48538 -0.47788 -0.46174 -0.45104 -0.44721 -0.44218 -0.44021 -0.43913 -0.43182 -0.42541 -0.42058 -0.41520 -0.41337 -0.39916 -0.39015 -0.38605 -0.38131 -0.37871 -0.37478 -0.37264 -0.35979 -0.35140 -0.33656 -0.33436 -0.32743 -0.32593 -0.32516 -0.30724 -0.30550 -0.28452 -0.26929 -0.25866 -0.25564 -0.24552 -0.06884 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4.26883 4.27400 4.29414 4.31011 4.36363 4.39400 4.58703 4.60149 4.65729 4.89118 5.01962 5.08036 5.11609 5.25323 5.45501 5.54717 5.77674 23.71481 23.77039 23.84026 23.86075 23.88368 23.90831 23.96429 23.98094 23.98446 24.00127 24.00551 24.01009 24.01469 24.03709 24.11783 24.11993 35.54563 35.55132 35.57792 35.60565 35.60994 50.03248 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.459720 0.581660 -0.358436 0.290399 0.020087 -0.129673 -0.354796 0.391335 -0.600640 0.259773 -0.673186 -0.633323 0.331635 -0.483218 -0.614425 0.001922 -0.252027 0.027059 -0.415026 0.140770 -0.818982 -0.259317 0.187405 0.164235 0.164029 0.180961 0.161620 0.152680 0.153860 0.156765 0.156829 0.159771 0.158051 0.184376 0.193722 0.198911 0.180457 0.184554 0.185784 0.165186 0.158526 0.160897 0.190839 0.217372 0.191299 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N N N C C C C C C C C C C C C C C C C -0.459720 0.581660 -0.358436 0.290399 0.020087 -0.129673 -0.167391 0.555571 -0.094030 0.259773 -0.209881 -0.158671 0.331635 -0.298842 -0.041335 0.001922 0.118311 0.027059 0.069583 0.331609 -0.601610 -0.068017 -0.00000 -3.04563485e-01 -8.69368783e-01 1.87306372e-01 3.50751997e+02 -3.77153336e+00 3.56024239e+02 -2.31773175e+01 2.20888481e+01 2.85046766e+02 -6.9420 -0.0008 -0.0007 -0.0003 5.1497 6.6034 27.9124 32.2012 48.5150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8384 32.0242 48.5048 54.0941 61.9066 69.2610 79.7222 81.7406 117.7845 131.0038 148.1446 166.3618 203.0730 218.3238 220.5306 226.1573 238.9470 257.0359 260.3033 279.8160 301.2353 320.5174 344.0217 381.9249 388.8805 398.8530 408.7948 440.4787 453.0845 469.8681 484.2554 511.4212 558.8143 604.3629 655.5327 674.1661 689.7118 693.3400 729.8504 748.7075 766.7111 780.9794 795.4981 816.3591 862.2481 889.3902 892.8692 919.0151 943.2701 951.7537 954.7799 963.4463 971.8629 989.8970 1006.5368 1011.2651 1034.3378 1043.0632 1056.9630 1070.3443 1078.1139 1098.9609 1115.6526 1126.8938 1141.9679 1148.3155 1176.8238 1187.0339 1202.0756 1221.5676 1223.9985 1252.7303 1286.5129 1302.1326 1309.0136 1327.1715 1343.0912 1368.0318 1382.4797 1389.6308 1395.1947 1396.9829 1400.4165 1404.7052 1406.6912 1407.7136 1413.6744 1420.2610 1440.2704 1467.4964 1473.5302 1474.3733 1476.0903 1477.3649 1479.5880 1480.9764 1487.5911 1488.0972 1489.5164 1500.4486 1502.2396 1506.5698 1575.2824 1585.2420 1594.2686 1627.6552 3016.9273 3020.5120 3024.2488 3030.7339 3040.9861 3041.8221 3078.2605 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.482,-2.8391,.1941;-2.0897,-.6378,-.5951;-1.5478,.0667,-1.6288;2.4658,-.8404,-.2833;1.469,2.5485,.7936;2.1282,3.3305,-.0734;-3.5078,-.4346,-.2439;-3.7241,1.0056,.2793;-4.3967,-.8081,-1.4304;-1.1631,-1.3494,.0899;-5.1626,1.1912,.7788;-2.727,1.3583,1.3908;.059,-1.0909,-.5366;-.2513,-.2002,-1.5904;-1.4738,-2.1713,1.2934;1.3616,-1.658,-.1624;3.8135,-1.4228,-.0789;2.3668,.5738,-.252;4.2388,-1.3891,1.3852;3.07,1.3805,-1.1257;1.5841,1.2291,.7155;2.9062,2.7593,-.9914;-3.7057,-1.1281,.5751;-3.5579,1.6842,-.5651;-5.4441,-.8244,-1.1269;-4.2845,-.091,-2.2466;-4.1381,-1.8026,-1.8013;-5.899,1.0631,-.0171;-5.2906,2.1965,1.1895;-5.3918,.4732,1.5742;-1.69,1.291,1.0525;-2.8485,.6881,2.2482;-2.8968,2.3811,1.7382;.416,.2291,-2.3224;-1.9692,-1.5709,2.0598;-2.1346,-3.0052,1.04;-.5538,-2.5786,1.7086;3.7856,-2.4433,-.4567;4.5131,-.8607,-.6976;5.2405,-1.8148,1.4882;4.2635,-.3622,1.7603;3.5502,-1.9688,2.0038;3.7094,.9723,-1.8977;1.0322,.6612,1.4545;3.4171,3.4419,-1.6603; Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C16H23N5O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.482,-2.8391,.1941;-2.0897,-.6378,-.5951;-1.5478,.0667,-1.6288;2.4658,-.8404,-.2833;1.469,2.5485,.7936;2.1282,3.3305,-.0734;-3.5078,-.4346,-.2439;-3.7241,1.0056,.2793;-4.3967,-.8081,-1.4304;-1.1631,-1.3494,.0899;-5.1626,1.1912,.7788;-2.727,1.3583,1.3908;.059,-1.0909,-.5366;-.2513,-.2002,-1.5904;-1.4738,-2.1713,1.2934;1.3616,-1.658,-.1624;3.8135,-1.4228,-.0789;2.3668,.5738,-.252;4.2388,-1.3891,1.3852;3.07,1.3805,-1.1257;1.5841,1.2291,.7155;2.9062,2.7593,-.9914;-3.7057,-1.1281,.5751;-3.5579,1.6842,-.5651;-5.4441,-.8244,-1.1269;-4.2845,-.091,-2.2466;-4.1381,-1.8026,-1.8013;-5.899,1.0631,-.0171;-5.2906,2.1965,1.1895;-5.3918,.4732,1.5742;-1.69,1.291,1.0525;-2.8485,.6881,2.2482;-2.8968,2.3811,1.7382;.416,.2291,-2.3224;-1.9692,-1.5709,2.0598;-2.1346,-3.0052,1.04;-.5538,-2.5786,1.7086;3.7856,-2.4433,-.4567;4.5131,-.8607,-.6976;5.2405,-1.8148,1.4882;4.2635,-.3622,1.7603;3.5502,-1.9688,2.0038;3.7094,.9723,-1.8977;1.0322,.6612,1.4545;3.4171,3.4419,-1.6603; oldchk=opt-b3lyp-pople.chk #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 Dimpropyridaz CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 644 A 622 A 622 976 644 81 81 1880.1800763878 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0520674433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.269148 0.000000 4.576731 1.363202 0.000000 2.278270 4.570624 4.329207 0.000000 5.420876 4.974488 4.596561 3.693000 0.000000 6.209087 5.814651 5.156020 4.189796 1.340776 0.000000 5.556196 1.475010 2.451667 5.987454 5.894362 6.780051 0.000000 6.472382 2.477182 3.042718 6.483708 5.441815 6.307058 1.547399 0.000000 6.428308 2.459463 2.986764 6.957761 7.114746 7.844990 1.528933 2.581636 0.000000 3.037548 1.354316 2.259878 3.683356 4.755701 5.723666 2.538838 3.484263 3.613923 0.000000 7.793322 3.830883 4.486345 7.965419 6.769114 7.645839 2.535228 1.534054 3.076402 4.788015 0.000000 6.063496 2.886957 3.489447 5.882357 4.402230 5.441161 2.548747 1.534269 3.929423 3.386693 2.516881 0.000000 2.369568 2.196753 2.261627 2.432980 4.123478 4.903573 3.638473 4.401443 4.553280 1.397433 5.848390 4.180367 0.000000 3.626708 2.135788 1.324212 3.082399 4.024741 4.519877 3.531641 4.124250 4.192741 2.230555 5.627561 4.176757 1.414348 0.000000 3.223515 2.509537 3.681512 4.447227 5.584535 6.716600 3.084901 4.023042 4.221499 1.490192 5.017861 3.746814 2.620248 3.700871 0.000000 1.239538 3.624870 3.686443 1.379258 4.315170 5.047874 5.021394 5.757955 5.957216 2.555992 7.181188 5.312966 1.469143 2.601217 3.228372 0.000000 2.741596 5.977503 5.776216 1.482346 4.693535 5.043202 7.389516 7.927189 8.343382 4.980011 9.388250 7.257602 3.796817 4.505851 5.513537 2.464574 0.000000 3.553853 4.630952 4.180494 1.418055 2.408038 2.772709 5.960458 6.129185 7.003051 4.034287 7.624633 5.409300 2.859735 3.040552 4.967312 2.449418 2.471759 0.000000 3.334889 6.673570 6.684970 2.495773 4.850412 5.371806 7.973385 8.388395 9.101529 5.555214 9.767944 7.488060 4.610109 5.516319 5.766676 3.278098 1.525008 3.168305 0.000000 4.697713 5.565711 4.827322 2.450930 2.758862 2.407671 6.880331 6.947938 7.786780 5.181577 8.452130 6.319674 3.939653 3.707508 6.254093 3.616521 3.083366 1.381527 3.916832 0.000000 4.102773 4.324329 4.081119 2.461327 1.326690 2.309553 5.441992 5.330739 6.672705 3.819303 6.747097 4.365560 3.045693 3.275519 4.609546 3.025896 3.554454 1.406438 3.788301 2.370854 0.000000 5.897128 6.054465 5.243540 3.695054 2.301397 1.332056 7.204108 6.975050 8.139520 5.883018 8.408254 6.274625 4.810184 4.368938 6.979725 4.752500 4.375615 2.369414 4.963208 1.395002 2.646344 0.000000 5.475832 2.054609 3.307743 6.237535 6.351604 7.371168 1.091283 2.154156 2.145253 2.597920 2.746505 2.793835 3.925599 4.181290 2.566247 5.148041 7.553339 6.360458 7.989985 7.422649 5.792931 7.828390 0.000000 6.814439 2.747349 2.790676 6.537388 5.278529 5.940036 2.143523 1.095931 2.768336 3.919974 2.150351 2.149850 4.558941 3.941477 4.760491 5.961037 8.014180 6.035919 8.604491 6.658472 5.318534 6.566780 3.038211 0.000000 7.333113 3.401401 4.028256 7.954732 7.928171 8.701314 2.163576 2.878308 1.090592 4.481398 2.788108 4.299495 5.541084 5.250617 4.841002 6.924062 9.335918 7.983093 10.019406 8.794930 7.550275 9.087856 2.451765 3.188465 0.000000 6.838251 2.800637 2.810018 7.069838 7.022353 7.586380 2.175409 2.810139 1.092201 4.097055 3.401192 4.213926 4.773924 4.087663 4.975902 6.219187 8.488274 6.975682 9.355362 7.583569 6.705041 7.836260 3.061498 2.550870 1.770914 0.000000 6.053202 2.647167 3.198992 6.844040 7.556797 8.282551 2.166675 3.519388 1.092478 3.554226 4.082813 4.708721 4.440899 4.209374 4.100209 5.740509 8.144854 7.096520 8.972048 7.908498 6.947577 8.431431 2.507870 3.744642 1.765595 1.774574 0.000000 8.351714 4.211668 4.745860 8.582797 7.559904 8.341548 2.830632 2.195833 2.784889 5.316047 1.091876 3.482993 6.356730 5.997290 5.635747 7.755167 10.025816 8.283602 10.524071 9.042855 7.520741 9.019948 3.156382 2.483349 2.236330 2.984839 3.807407 0.000000 8.498022 4.632944 5.146568 8.458962 6.780367 7.610529 3.486493 2.168162 4.085420 5.551464 1.093488 2.704666 6.511935 6.234292 5.801465 7.806243 9.878937 7.959058 10.183574 8.713557 6.958602 8.500694 3.733963 2.518620 3.809894 4.248775 5.125059 1.763757 0.000000 7.754016 4.104150 5.019953 8.180291 7.210152 8.211480 2.771063 2.177443 3.414604 4.838040 1.095741 2.813895 6.050868 6.073884 4.735312 7.291515 9.542780 7.971184 9.810830 8.928256 7.069030 8.981380 2.530866 3.066879 2.997084 4.017813 4.259718 1.771274 1.768548 0.000000 5.277901 2.568042 2.950966 4.857768 3.409909 4.472753 2.821808 2.194733 4.230539 2.859359 3.484831 1.092873 3.355283 3.358326 3.477486 4.414214 6.239656 4.321253 6.514947 5.235445 3.291943 5.240093 3.184849 2.502021 4.828892 4.418812 4.869082 4.348824 3.715277 3.826770 0.000000 5.950958 3.227778 4.136292 6.081707 4.921206 6.094268 2.811656 2.178074 4.262363 3.413260 2.786999 1.095084 4.401584 4.719069 3.313303 5.388952 7.365738 5.784764 7.435736 6.847762 4.721238 6.921174 2.613917 3.067559 4.518413 4.782539 4.925978 3.818112 3.059400 2.639797 1.770757 0.000000 6.986304 3.899922 4.302570 6.574347 4.469965 5.425300 3.497085 2.169036 4.739235 4.431579 2.733149 1.093420 5.095718 4.974015 4.790361 6.169359 7.924624 5.910341 8.078131 6.693706 4.738278 6.424092 3.784372 2.495505 4.997246 4.890355 5.618886 3.719087 2.462807 3.145091 1.764882 1.768838 0.000000 4.108920 3.164385 2.089024 3.082754 4.024677 4.196230 4.489619 4.950932 5.003329 3.286980 6.454726 4.994107 2.249251 1.079541 4.733670 3.020146 4.393802 2.865475 5.565909 3.130714 3.404904 3.791397 5.217849 4.582246 6.072844 4.712004 5.013854 6.774164 6.983517 6.998058 4.117357 5.635454 5.665128 0.000000 4.123078 2.816747 4.057697 5.068797 5.513032 6.735141 2.994237 3.589977 4.319332 2.139975 4.412284 3.098726 3.329443 4.260757 1.092417 4.004985 6.167267 5.361383 6.247180 6.652153 4.719396 7.199304 2.327217 4.473173 4.773636 5.108450 4.434687 5.166744 5.097306 4.016029 3.046824 2.431389 4.072101 5.304037 0.000000 3.717913 2.877604 4.111404 5.253689 6.625029 7.717037 3.184693 4.380828 4.005945 2.142078 5.181439 4.417557 3.310919 4.281853 1.093739 3.934993 6.255876 5.894176 6.584213 7.142316 5.644813 7.922553 2.491605 5.156793 4.517101 4.890460 3.678781 5.642663 6.086131 4.795250 4.319254 3.950986 5.484630 5.317178 1.767743 0.000000 2.550689 3.381272 4.373083 4.013355 5.587149 6.729473 4.139433 4.993967 5.268404 2.121921 6.026369 4.508125 2.762170 4.078241 1.088413 2.831406 4.858428 4.723499 4.948623 6.069561 4.478350 6.910520 3.650086 5.689043 5.918798 5.979132 5.076303 6.694132 6.745996 5.721691 4.086011 4.028430 5.485361 5.007279 1.772605 1.768616 0.000000 2.426245 6.147983 6.009909 2.083516 5.643367 6.019128 7.567896 8.296436 8.400692 5.097523 9.736821 7.763942 3.965152 4.755386 5.549568 2.564912 1.088513 3.340332 2.170107 3.947253 4.439268 5.303405 7.675502 8.424599 9.394490 8.594381 8.062426 10.309189 10.325443 9.841441 6.797376 7.818778 8.529131 4.687949 6.341198 6.132232 4.851483 0.000000 3.727796 6.607331 6.201761 2.088886 4.807609 4.862465 8.044973 8.502241 8.940024 5.751339 10.000456 7.855208 4.462913 4.892173 6.443948 3.294526 1.090004 2.619781 2.166204 2.699807 3.865675 3.971544 8.321030 8.463728 9.966480 8.966038 8.771987 10.610205 10.441293 10.249217 6.794918 8.078991 8.446829 4.540280 7.080042 7.197898 5.866348 1.758321 0.000000 4.104883 7.710847 7.703034 3.433198 5.809044 6.212780 9.024243 9.475180 10.119639 6.570981 10.851892 8.576648 5.609933 6.499642 6.726554 4.218382 2.155396 4.122163 1.093226 4.664090 4.819946 5.702632 9.018825 9.688652 11.044434 10.375261 9.938734 11.603320 11.273146 10.875987 7.607058 8.501421 9.158796 6.478764 7.236365 7.483966 5.848549 2.508851 2.493414 0.000000 4.040400 6.781395 6.741008 2.763502 4.149207 4.643003 8.025886 8.238067 9.240066 5.763073 9.603565 7.208618 4.846079 5.624723 6.033901 3.714436 2.170221 2.919428 1.093503 3.576370 3.286830 4.376967 8.093189 8.412448 10.138398 9.444459 9.238320 10.414813 9.907295 9.693159 6.219194 7.205739 7.667896 5.641052 6.355864 6.959929 5.302999 3.078007 2.520284 1.771588 0.000000 2.882664 6.350907 6.582419 2.771314 5.118760 5.866745 7.564400 8.045808 8.734624 5.124609 9.348718 7.130789 4.405937 5.522501 5.077976 3.094959 2.169111 3.599166 1.092239 4.608926 3.968860 5.633916 7.442797 8.394487 9.592043 9.109021 8.579950 10.127369 9.806734 9.279336 6.244236 6.932674 7.781740 5.776680 5.533922 5.858297 4.159503 2.516848 3.074492 1.773894 1.774646 0.000000 4.885063 6.157805 5.341422 2.727402 3.840184 3.374809 7.536720 7.745775 8.312463 5.751692 9.269522 7.238121 4.408506 4.142063 6.850648 3.929659 3.009242 2.160979 4.078490 1.082317 3.378137 2.158661 8.093845 7.422683 9.359947 8.071886 8.324192 9.791177 9.593237 9.753683 6.161055 7.763769 7.671132 3.402843 7.373998 7.655288 6.617351 3.707907 2.333729 4.645081 3.933023 4.888479 0.000000 3.747389 3.954080 4.064027 2.707378 2.046793 3.265019 4.969581 4.911424 6.320976 3.274756 6.254089 3.823860 2.825141 3.414806 3.785448 2.846350 3.798643 2.168079 3.806665 3.365576 1.083103 3.727760 5.140326 5.118025 7.128345 6.521643 6.588065 7.097165 6.511984 6.427874 2.822897 3.961216 4.298367 3.851124 3.789068 4.862473 3.616146 4.568487 4.366221 4.882730 3.403248 3.682198 4.301276 0.000000 6.828901 6.935587 6.003534 4.597713 3.258035 2.047424 8.061408 7.790595 8.897728 6.855428 9.199196 7.169357 5.751995 5.169762 8.009567 5.698931 5.130616 3.363354 5.769641 2.157678 3.728342 1.083626 8.753023 7.275913 9.849126 8.493492 9.198043 9.754409 9.246418 9.842254 6.169861 7.881474 7.248429 4.445950 8.244891 8.926248 7.960112 6.018264 4.543203 6.393043 5.185348 6.535964 2.498111 4.808453 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5367,-2.8425,-.0813;2.0344,-.6,.5851;1.493,.1589,1.5797;-2.5212,-.8215,.2886;-1.5272,2.505,-.9703;-2.1861,3.3322,-.1462;3.4521,-.4153,.2222;3.6672,.9946,-.378;4.3422,-.7239,1.4264;1.1077,-1.348,-.0598;5.1052,1.1538,-.888;2.669,1.2865,-1.506;-.1141,-1.0568,.5529;.1967,-.1103,1.5569;1.4178,-2.2335,-1.2175;-1.4167,-1.6439,.2109;-3.8688,-1.4147,.117;-2.423,.5891,.181;-4.2953,-1.4602,-1.3465;-3.1259,1.4413,1.0106;-1.6414,1.1917,-.8211;-2.963,2.811,.802;3.6497,-1.1519,-.5584;3.5013,1.7177,.4287;5.3894,-.756,1.1233;4.2303,.036,2.2029;4.0844,-1.6971,1.8506;5.8424,1.0691,-.087;5.2323,2.1355,-1.3524;5.3341,.3941,-1.6437;1.6323,1.237,-1.1637;2.7902,.571,-2.3262;2.838,2.2891,-1.9082;-.4703,.3575,2.2653;1.9122,-1.6749,-2.0156;2.0793,-3.0522,-.9201;.4977,-2.663,-1.6094;-3.8399,-2.4133,.5492;-4.5681,-.8205,.7051;-5.2968,-1.8913,-1.4255;-4.3209,-.455,-1.7763;-3.6068,-2.072,-1.9335;-3.7645,1.075,1.804;-1.0899,.585,-1.5288;-3.4737,3.5283,1.4336; 0.4573999 0.1914652 0.1581468 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= 622 RedAO= T EigKep= 2.04D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 9.93D-07 NBFU= 620 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= 641 641 641 641 641 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -972.840818795902 -972.840818795819 0.000000000083 -972.840818796 2 9.685649947798e+02 -6.022387356016e+03 2.200844307529e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414735670 LenY= 1414320290 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. PT807.800S 2024-08-22T14:17:50.000 -19.10853 -14.38992 -14.36484 -14.35805 -14.35507 -14.33565 -10.29577 -10.24879 -10.22535 -10.22330 -10.22179 -10.21360 -10.20677 -10.20357 -10.19936 -10.17889 -10.17237 -10.17017 -10.15739 -10.15606 -10.15090 -10.14924 -1.05978 -1.05327 -1.02869 -0.96296 -0.86200 -0.83936 -0.82344 -0.82117 -0.79083 -0.76250 -0.73344 -0.71360 -0.68259 -0.67706 -0.67418 -0.65587 -0.64109 -0.61750 -0.58969 -0.58109 -0.54381 -0.53546 -0.53069 -0.51071 -0.49829 -0.48538 -0.47788 -0.46174 -0.45104 -0.44721 -0.44218 -0.44021 -0.43913 -0.43182 -0.42541 -0.42058 -0.41520 -0.41337 -0.39916 -0.39015 -0.38605 -0.38131 -0.37871 -0.37478 -0.37264 -0.35979 -0.35140 -0.33656 -0.33436 -0.32743 -0.32593 -0.32516 -0.30724 -0.30550 -0.28452 -0.26929 -0.25866 -0.25564 -0.24552 -0.06884 -0.04290 -0.02101 -0.00035 0.00534 0.01397 0.01715 0.02055 0.02920 0.03078 0.03176 0.04220 0.04511 0.04732 0.05004 0.05286 0.05652 0.06090 0.06721 0.07026 0.07242 0.07493 0.07699 0.08009 0.08252 0.08647 0.09017 0.09306 0.09703 0.09963 0.10188 0.10418 0.10772 0.11094 0.11514 0.11660 0.12190 0.12323 0.12535 0.12770 0.13511 0.13869 0.14182 0.14568 0.14901 0.15294 0.15458 0.15813 0.15849 0.16201 0.16338 0.17015 0.17345 0.17780 0.18030 0.18298 0.18501 0.18639 0.18992 0.19102 0.19390 0.19510 0.19931 0.19965 0.20116 0.20444 0.20500 0.21067 0.21418 0.21718 0.22071 0.22381 0.22423 0.22853 0.23236 0.23353 0.23494 0.23807 0.23925 0.24523 0.24814 0.25135 0.25220 0.25799 0.25865 0.26156 0.26363 0.26531 0.27050 0.27181 0.27348 0.27553 0.27987 0.28446 0.28584 0.28630 0.29004 0.29219 0.29525 0.29903 0.30357 0.30658 0.30820 0.31189 0.31300 0.31761 0.32341 0.32614 0.32995 0.33063 0.33253 0.34174 0.34406 0.34653 0.35176 0.35592 0.36161 0.36742 0.37369 0.37581 0.38217 0.38414 0.38825 0.39593 0.40201 0.40772 0.41106 0.42023 0.42262 0.43168 0.43622 0.44371 0.45096 0.45780 0.46648 0.46762 0.47367 0.48554 0.49331 0.50491 0.51301 0.51628 0.52548 0.52875 0.53223 0.53725 0.54239 0.54658 0.55339 0.55757 0.56409 0.57089 0.57335 0.58120 0.58706 0.59722 0.59992 0.60590 0.61210 0.61802 0.62660 0.62924 0.63159 0.64078 0.64823 0.65641 0.65917 0.66494 0.66997 0.67582 0.68000 0.68097 0.68399 0.68832 0.69056 0.70448 0.70610 0.71309 0.71683 0.71819 0.72106 0.72534 0.73127 0.73878 0.74066 0.74519 0.75063 0.75501 0.75943 0.76072 0.76858 0.77041 0.77443 0.77553 0.78961 0.79191 0.79847 0.80272 0.81012 0.81352 0.82181 0.83214 0.83527 0.84403 0.85126 0.86208 0.87632 0.88009 0.89437 0.89810 0.90471 0.91923 0.92607 0.93586 0.93869 0.94068 0.94888 0.95546 0.96752 0.96884 0.97644 0.98115 0.98583 1.00169 1.01192 1.02222 1.03457 1.05087 1.05560 1.06135 1.07311 1.07995 1.08844 1.09853 1.10873 1.11613 1.11731 1.12625 1.13921 1.14639 1.16176 1.17432 1.18011 1.18263 1.19552 1.20880 1.21304 1.22888 1.23902 1.24134 1.25422 1.26382 1.26946 1.28193 1.30243 1.30816 1.32769 1.34159 1.35395 1.36421 1.38238 1.39625 1.39906 1.40583 1.41277 1.41907 1.44077 1.45117 1.46279 1.47294 1.47961 1.48933 1.49163 1.50693 1.50875 1.51371 1.52726 1.53264 1.54347 1.54796 1.54916 1.56266 1.56792 1.57024 1.58161 1.58383 1.58902 1.59608 1.60040 1.60618 1.60965 1.61235 1.61683 1.62284 1.62961 1.63508 1.64448 1.65576 1.65905 1.66826 1.67366 1.67627 1.68454 1.68623 1.69384 1.70141 1.71392 1.72113 1.72920 1.73102 1.73550 1.73947 1.75110 1.76504 1.77206 1.78055 1.78793 1.79293 1.79950 1.80825 1.81383 1.82296 1.82553 1.83088 1.83970 1.84489 1.86758 1.87776 1.88388 1.89394 1.90846 1.91081 1.92055 1.95111 1.96059 1.96697 1.97514 1.99280 1.99845 2.00451 2.02058 2.03438 2.04530 2.04965 2.06483 2.06903 2.07773 2.07958 2.08781 2.09889 2.10604 2.10960 2.12524 2.12694 2.14118 2.15995 2.17192 2.18905 2.19331 2.20372 2.21337 2.21767 2.24255 2.26356 2.27350 2.28379 2.29170 2.30942 2.32822 2.33474 2.34223 2.34531 2.36668 2.38356 2.39881 2.40789 2.41817 2.42620 2.43233 2.44802 2.45329 2.47987 2.48664 2.49067 2.49372 2.50070 2.50850 2.51031 2.52193 2.52258 2.53979 2.54596 2.55605 2.55758 2.56699 2.57783 2.58231 2.59605 2.60267 2.60593 2.61066 2.61439 2.62532 2.63449 2.65638 2.67061 2.67756 2.68369 2.68985 2.69752 2.70089 2.70491 2.71031 2.71426 2.72266 2.72937 2.73186 2.74654 2.75423 2.75902 2.76841 2.77623 2.79518 2.80020 2.80831 2.82157 2.83412 2.84158 2.85704 2.87125 2.87404 2.88782 2.89563 2.89817 2.91176 2.92868 2.93288 2.94070 2.94483 2.95295 2.95717 2.96962 2.98524 2.99021 2.99535 3.00114 3.02851 3.05638 3.06825 3.08482 3.09667 3.11993 3.12555 3.15535 3.16930 3.19737 3.24979 3.27095 3.28071 3.29381 3.33861 3.34582 3.37442 3.39473 3.41460 3.46735 3.47416 3.52486 3.53899 3.56140 3.61736 3.62280 3.66949 3.72050 3.75703 3.76811 3.79798 3.80034 3.81400 3.82605 3.83005 3.83329 3.83483 3.84582 3.85087 3.85678 3.86440 3.87321 3.88485 3.95574 3.96202 3.96912 4.00302 4.02262 4.02948 4.04774 4.06513 4.10980 4.13642 4.24102 4.26883 4.27400 4.29414 4.31011 4.36363 4.39400 4.58703 4.60149 4.65729 4.89118 5.01962 5.08036 5.11609 5.25323 5.45501 5.54717 5.77674 23.71481 23.77039 23.84026 23.86075 23.88368 23.90831 23.96429 23.98094 23.98446 24.00127 24.00551 24.01009 24.01469 24.03709 24.11783 24.11993 35.54563 35.55132 35.57792 35.60565 35.60994 50.03248 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.459720 0.581660 -0.358436 0.290399 0.020087 -0.129673 -0.354796 0.391335 -0.600640 0.259773 -0.673186 -0.633323 0.331635 -0.483218 -0.614425 0.001922 -0.252027 0.027059 -0.415026 0.140770 -0.818982 -0.259317 0.187405 0.164235 0.164029 0.180961 0.161620 0.152680 0.153860 0.156765 0.156829 0.159771 0.158051 0.184376 0.193722 0.198911 0.180457 0.184554 0.185784 0.165186 0.158526 0.160897 0.190839 0.217372 0.191299 -0.00000 -0.7741 -2.2097 0.4761 2.3893 -95.8366 -166.3358 -133.2309 -6.5574 -16.4587 10.9903 35.9645 -34.5347 -1.4298 -6.5574 -16.4587 10.9903 -56.5255 -39.3847 -0.6538 48.9215 -12.8505 24.7096 -21.1757 -8.3373 27.5290 -22.1364 -6062.7641 -2829.5935 -973.2306 -23.2180 -115.3343 20.8354 107.4744 -61.6963 37.1997 -1488.5914 -1248.8047 -552.0159 73.0044 -92.1676 -20.5798 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Dimpropyridaz CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.8408188 RMSD=5.884e-09 Dipole=0.3051607,-0.8780322,-0.1399248 Quadrupole=26.7546178,-26.4790898,-0.275528,4.2435212,-12.4556248,-6.8022507 PG=C01 [X(C16H23N5O1)] 0 1.4820025988 -2.8390871772 0.1941121205 0 -2.0896830236 -0.6377790007 -0.5951483798 0 -1.5478102845 0.0667437527 -1.6287544974 0 2.4657890807 -0.8404087779 -0.283343654 0 1.4690166307 2.5485198999 0.7936232959 0 2.1282297209 3.3304839593 -0.0733538566 0 -3.507763652 -0.4345648859 -0.2438561913 0 -3.7240651825 1.0055617365 0.2792994386 0 -4.3966894622 -0.8080750001 -1.4304212791 0 -1.1630938341 -1.3493553423 0.0898796643 0 -5.1626032305 1.1912064165 0.7787640521 0 -2.7269922682 1.358333144 1.3907759926 0 0.0590265443 -1.0909233473 -0.5365825164 0 -0.2513410341 -0.2001563734 -1.5904256092 0 -1.4737926439 -2.1713445999 1.2934046774 0 1.3616165528 -1.6580440427 -0.1623979088 0 3.8135148938 -1.4227962977 -0.0788724685 0 2.3667676765 0.5738368653 -0.2519949723 0 4.2388392923 -1.3890649487 1.385234685 0 3.069989121 1.3804891974 -1.1257277851 0 1.5840905379 1.2291402454 0.7155076577 0 2.9062375059 2.7593213347 -0.991422329 0 -3.7056860007 -1.1281063162 0.5751221562 0 -3.5578828192 1.6841620683 -0.5650645326 0 -5.4440711227 -0.8244086939 -1.1269162153 0 -4.2845153384 -0.0910351162 -2.2466165849 0 -4.138059447 -1.8025807319 -1.8013347519 0 -5.899038633 1.0630578755 -0.0171213048 0 -5.2906223277 2.1964943396 1.1895223696 0 -5.3917616446 0.4732478402 1.5741697035 0 -1.6899740961 1.2910443012 1.052490838 0 -2.8485315545 0.6880937443 2.2482234677 0 -2.8968087729 2.3811040593 1.7381502355 0 0.4159876674 0.2291359965 -2.322402028 0 -1.9691505641 -1.5708551215 2.0598294031 0 -2.1345919636 -3.0052459387 1.0399930028 0 -0.5537927823 -2.5785923646 1.7086065357 0 3.7855824636 -2.4432633682 -0.4566639139 0 4.5130908301 -0.860738692 -0.6975754806 0 5.2404790119 -1.8148021596 1.4882383751 0 4.2635354209 -0.3621816985 1.7602677438 0 3.5501617081 -1.9687773391 2.0038163209 0 3.7094128991 0.9723167257 -1.8977007122 0 1.0322478598 0.6612223871 1.454459652 0 3.4170551173 3.4418788473 -1.6603214384 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C16H23N5O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.482,-2.8391,.1941;-2.0897,-.6378,-.5951;-1.5478,.0667,-1.6288;2.4658,-.8404,-.2833;1.469,2.5485,.7936;2.1282,3.3305,-.0734;-3.5078,-.4346,-.2439;-3.7241,1.0056,.2793;-4.3967,-.8081,-1.4304;-1.1631,-1.3494,.0899;-5.1626,1.1912,.7788;-2.727,1.3583,1.3908;.059,-1.0909,-.5366;-.2513,-.2002,-1.5904;-1.4738,-2.1713,1.2934;1.3616,-1.658,-.1624;3.8135,-1.4228,-.0789;2.3668,.5738,-.252;4.2388,-1.3891,1.3852;3.07,1.3805,-1.1257;1.5841,1.2291,.7155;2.9062,2.7593,-.9914;-3.7057,-1.1281,.5751;-3.5579,1.6842,-.5651;-5.4441,-.8244,-1.1269;-4.2845,-.091,-2.2466;-4.1381,-1.8026,-1.8013;-5.899,1.0631,-.0171;-5.2906,2.1965,1.1895;-5.3918,.4732,1.5742;-1.69,1.291,1.0525;-2.8485,.6881,2.2482;-2.8968,2.3811,1.7382;.416,.2291,-2.3224;-1.9692,-1.5709,2.0598;-2.1346,-3.0052,1.04;-.5538,-2.5786,1.7086;3.7856,-2.4433,-.4567;4.5131,-.8607,-.6976;5.2405,-1.8148,1.4882;4.2635,-.3622,1.7603;3.5502,-1.9688,2.0038;3.7094,.9723,-1.8977;1.0322,.6612,1.4545;3.4171,3.4419,-1.6603; oldchk=opt-b3lyp-pople.chk #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 Dimpropyridaz CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 644 A 622 A 622 976 644 81 81 1880.1800763878 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0520674433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.269148 0.000000 4.576731 1.363202 0.000000 2.278270 4.570624 4.329207 0.000000 5.420876 4.974488 4.596561 3.693000 0.000000 6.209087 5.814651 5.156020 4.189796 1.340776 0.000000 5.556196 1.475010 2.451667 5.987454 5.894362 6.780051 0.000000 6.472382 2.477182 3.042718 6.483708 5.441815 6.307058 1.547399 0.000000 6.428308 2.459463 2.986764 6.957761 7.114746 7.844990 1.528933 2.581636 0.000000 3.037548 1.354316 2.259878 3.683356 4.755701 5.723666 2.538838 3.484263 3.613923 0.000000 7.793322 3.830883 4.486345 7.965419 6.769114 7.645839 2.535228 1.534054 3.076402 4.788015 0.000000 6.063496 2.886957 3.489447 5.882357 4.402230 5.441161 2.548747 1.534269 3.929423 3.386693 2.516881 0.000000 2.369568 2.196753 2.261627 2.432980 4.123478 4.903573 3.638473 4.401443 4.553280 1.397433 5.848390 4.180367 0.000000 3.626708 2.135788 1.324212 3.082399 4.024741 4.519877 3.531641 4.124250 4.192741 2.230555 5.627561 4.176757 1.414348 0.000000 3.223515 2.509537 3.681512 4.447227 5.584535 6.716600 3.084901 4.023042 4.221499 1.490192 5.017861 3.746814 2.620248 3.700871 0.000000 1.239538 3.624870 3.686443 1.379258 4.315170 5.047874 5.021394 5.757955 5.957216 2.555992 7.181188 5.312966 1.469143 2.601217 3.228372 0.000000 2.741596 5.977503 5.776216 1.482346 4.693535 5.043202 7.389516 7.927189 8.343382 4.980011 9.388250 7.257602 3.796817 4.505851 5.513537 2.464574 0.000000 3.553853 4.630952 4.180494 1.418055 2.408038 2.772709 5.960458 6.129185 7.003051 4.034287 7.624633 5.409300 2.859735 3.040552 4.967312 2.449418 2.471759 0.000000 3.334889 6.673570 6.684970 2.495773 4.850412 5.371806 7.973385 8.388395 9.101529 5.555214 9.767944 7.488060 4.610109 5.516319 5.766676 3.278098 1.525008 3.168305 0.000000 4.697713 5.565711 4.827322 2.450930 2.758862 2.407671 6.880331 6.947938 7.786780 5.181577 8.452130 6.319674 3.939653 3.707508 6.254093 3.616521 3.083366 1.381527 3.916832 0.000000 4.102773 4.324329 4.081119 2.461327 1.326690 2.309553 5.441992 5.330739 6.672705 3.819303 6.747097 4.365560 3.045693 3.275519 4.609546 3.025896 3.554454 1.406438 3.788301 2.370854 0.000000 5.897128 6.054465 5.243540 3.695054 2.301397 1.332056 7.204108 6.975050 8.139520 5.883018 8.408254 6.274625 4.810184 4.368938 6.979725 4.752500 4.375615 2.369414 4.963208 1.395002 2.646344 0.000000 5.475832 2.054609 3.307743 6.237535 6.351604 7.371168 1.091283 2.154156 2.145253 2.597920 2.746505 2.793835 3.925599 4.181290 2.566247 5.148041 7.553339 6.360458 7.989985 7.422649 5.792931 7.828390 0.000000 6.814439 2.747349 2.790676 6.537388 5.278529 5.940036 2.143523 1.095931 2.768336 3.919974 2.150351 2.149850 4.558941 3.941477 4.760491 5.961037 8.014180 6.035919 8.604491 6.658472 5.318534 6.566780 3.038211 0.000000 7.333113 3.401401 4.028256 7.954732 7.928171 8.701314 2.163576 2.878308 1.090592 4.481398 2.788108 4.299495 5.541084 5.250617 4.841002 6.924062 9.335918 7.983093 10.019406 8.794930 7.550275 9.087856 2.451765 3.188465 0.000000 6.838251 2.800637 2.810018 7.069838 7.022353 7.586380 2.175409 2.810139 1.092201 4.097055 3.401192 4.213926 4.773924 4.087663 4.975902 6.219187 8.488274 6.975682 9.355362 7.583569 6.705041 7.836260 3.061498 2.550870 1.770914 0.000000 6.053202 2.647167 3.198992 6.844040 7.556797 8.282551 2.166675 3.519388 1.092478 3.554226 4.082813 4.708721 4.440899 4.209374 4.100209 5.740509 8.144854 7.096520 8.972048 7.908498 6.947577 8.431431 2.507870 3.744642 1.765595 1.774574 0.000000 8.351714 4.211668 4.745860 8.582797 7.559904 8.341548 2.830632 2.195833 2.784889 5.316047 1.091876 3.482993 6.356730 5.997290 5.635747 7.755167 10.025816 8.283602 10.524071 9.042855 7.520741 9.019948 3.156382 2.483349 2.236330 2.984839 3.807407 0.000000 8.498022 4.632944 5.146568 8.458962 6.780367 7.610529 3.486493 2.168162 4.085420 5.551464 1.093488 2.704666 6.511935 6.234292 5.801465 7.806243 9.878937 7.959058 10.183574 8.713557 6.958602 8.500694 3.733963 2.518620 3.809894 4.248775 5.125059 1.763757 0.000000 7.754016 4.104150 5.019953 8.180291 7.210152 8.211480 2.771063 2.177443 3.414604 4.838040 1.095741 2.813895 6.050868 6.073884 4.735312 7.291515 9.542780 7.971184 9.810830 8.928256 7.069030 8.981380 2.530866 3.066879 2.997084 4.017813 4.259718 1.771274 1.768548 0.000000 5.277901 2.568042 2.950966 4.857768 3.409909 4.472753 2.821808 2.194733 4.230539 2.859359 3.484831 1.092873 3.355283 3.358326 3.477486 4.414214 6.239656 4.321253 6.514947 5.235445 3.291943 5.240093 3.184849 2.502021 4.828892 4.418812 4.869082 4.348824 3.715277 3.826770 0.000000 5.950958 3.227778 4.136292 6.081707 4.921206 6.094268 2.811656 2.178074 4.262363 3.413260 2.786999 1.095084 4.401584 4.719069 3.313303 5.388952 7.365738 5.784764 7.435736 6.847762 4.721238 6.921174 2.613917 3.067559 4.518413 4.782539 4.925978 3.818112 3.059400 2.639797 1.770757 0.000000 6.986304 3.899922 4.302570 6.574347 4.469965 5.425300 3.497085 2.169036 4.739235 4.431579 2.733149 1.093420 5.095718 4.974015 4.790361 6.169359 7.924624 5.910341 8.078131 6.693706 4.738278 6.424092 3.784372 2.495505 4.997246 4.890355 5.618886 3.719087 2.462807 3.145091 1.764882 1.768838 0.000000 4.108920 3.164385 2.089024 3.082754 4.024677 4.196230 4.489619 4.950932 5.003329 3.286980 6.454726 4.994107 2.249251 1.079541 4.733670 3.020146 4.393802 2.865475 5.565909 3.130714 3.404904 3.791397 5.217849 4.582246 6.072844 4.712004 5.013854 6.774164 6.983517 6.998058 4.117357 5.635454 5.665128 0.000000 4.123078 2.816747 4.057697 5.068797 5.513032 6.735141 2.994237 3.589977 4.319332 2.139975 4.412284 3.098726 3.329443 4.260757 1.092417 4.004985 6.167267 5.361383 6.247180 6.652153 4.719396 7.199304 2.327217 4.473173 4.773636 5.108450 4.434687 5.166744 5.097306 4.016029 3.046824 2.431389 4.072101 5.304037 0.000000 3.717913 2.877604 4.111404 5.253689 6.625029 7.717037 3.184693 4.380828 4.005945 2.142078 5.181439 4.417557 3.310919 4.281853 1.093739 3.934993 6.255876 5.894176 6.584213 7.142316 5.644813 7.922553 2.491605 5.156793 4.517101 4.890460 3.678781 5.642663 6.086131 4.795250 4.319254 3.950986 5.484630 5.317178 1.767743 0.000000 2.550689 3.381272 4.373083 4.013355 5.587149 6.729473 4.139433 4.993967 5.268404 2.121921 6.026369 4.508125 2.762170 4.078241 1.088413 2.831406 4.858428 4.723499 4.948623 6.069561 4.478350 6.910520 3.650086 5.689043 5.918798 5.979132 5.076303 6.694132 6.745996 5.721691 4.086011 4.028430 5.485361 5.007279 1.772605 1.768616 0.000000 2.426245 6.147983 6.009909 2.083516 5.643367 6.019128 7.567896 8.296436 8.400692 5.097523 9.736821 7.763942 3.965152 4.755386 5.549568 2.564912 1.088513 3.340332 2.170107 3.947253 4.439268 5.303405 7.675502 8.424599 9.394490 8.594381 8.062426 10.309189 10.325443 9.841441 6.797376 7.818778 8.529131 4.687949 6.341198 6.132232 4.851483 0.000000 3.727796 6.607331 6.201761 2.088886 4.807609 4.862465 8.044973 8.502241 8.940024 5.751339 10.000456 7.855208 4.462913 4.892173 6.443948 3.294526 1.090004 2.619781 2.166204 2.699807 3.865675 3.971544 8.321030 8.463728 9.966480 8.966038 8.771987 10.610205 10.441293 10.249217 6.794918 8.078991 8.446829 4.540280 7.080042 7.197898 5.866348 1.758321 0.000000 4.104883 7.710847 7.703034 3.433198 5.809044 6.212780 9.024243 9.475180 10.119639 6.570981 10.851892 8.576648 5.609933 6.499642 6.726554 4.218382 2.155396 4.122163 1.093226 4.664090 4.819946 5.702632 9.018825 9.688652 11.044434 10.375261 9.938734 11.603320 11.273146 10.875987 7.607058 8.501421 9.158796 6.478764 7.236365 7.483966 5.848549 2.508851 2.493414 0.000000 4.040400 6.781395 6.741008 2.763502 4.149207 4.643003 8.025886 8.238067 9.240066 5.763073 9.603565 7.208618 4.846079 5.624723 6.033901 3.714436 2.170221 2.919428 1.093503 3.576370 3.286830 4.376967 8.093189 8.412448 10.138398 9.444459 9.238320 10.414813 9.907295 9.693159 6.219194 7.205739 7.667896 5.641052 6.355864 6.959929 5.302999 3.078007 2.520284 1.771588 0.000000 2.882664 6.350907 6.582419 2.771314 5.118760 5.866745 7.564400 8.045808 8.734624 5.124609 9.348718 7.130789 4.405937 5.522501 5.077976 3.094959 2.169111 3.599166 1.092239 4.608926 3.968860 5.633916 7.442797 8.394487 9.592043 9.109021 8.579950 10.127369 9.806734 9.279336 6.244236 6.932674 7.781740 5.776680 5.533922 5.858297 4.159503 2.516848 3.074492 1.773894 1.774646 0.000000 4.885063 6.157805 5.341422 2.727402 3.840184 3.374809 7.536720 7.745775 8.312463 5.751692 9.269522 7.238121 4.408506 4.142063 6.850648 3.929659 3.009242 2.160979 4.078490 1.082317 3.378137 2.158661 8.093845 7.422683 9.359947 8.071886 8.324192 9.791177 9.593237 9.753683 6.161055 7.763769 7.671132 3.402843 7.373998 7.655288 6.617351 3.707907 2.333729 4.645081 3.933023 4.888479 0.000000 3.747389 3.954080 4.064027 2.707378 2.046793 3.265019 4.969581 4.911424 6.320976 3.274756 6.254089 3.823860 2.825141 3.414806 3.785448 2.846350 3.798643 2.168079 3.806665 3.365576 1.083103 3.727760 5.140326 5.118025 7.128345 6.521643 6.588065 7.097165 6.511984 6.427874 2.822897 3.961216 4.298367 3.851124 3.789068 4.862473 3.616146 4.568487 4.366221 4.882730 3.403248 3.682198 4.301276 0.000000 6.828901 6.935587 6.003534 4.597713 3.258035 2.047424 8.061408 7.790595 8.897728 6.855428 9.199196 7.169357 5.751995 5.169762 8.009567 5.698931 5.130616 3.363354 5.769641 2.157678 3.728342 1.083626 8.753023 7.275913 9.849126 8.493492 9.198043 9.754409 9.246418 9.842254 6.169861 7.881474 7.248429 4.445950 8.244891 8.926248 7.960112 6.018264 4.543203 6.393043 5.185348 6.535964 2.498111 4.808453 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5367,-2.8425,-.0813;2.0344,-.6,.5851;1.493,.1589,1.5797;-2.5212,-.8215,.2886;-1.5272,2.505,-.9703;-2.1861,3.3322,-.1462;3.4521,-.4153,.2222;3.6672,.9946,-.378;4.3422,-.7239,1.4264;1.1077,-1.348,-.0598;5.1052,1.1538,-.888;2.669,1.2865,-1.506;-.1141,-1.0568,.5529;.1967,-.1103,1.5569;1.4178,-2.2335,-1.2175;-1.4167,-1.6439,.2109;-3.8688,-1.4147,.117;-2.423,.5891,.181;-4.2953,-1.4602,-1.3465;-3.1259,1.4413,1.0106;-1.6414,1.1917,-.8211;-2.963,2.811,.802;3.6497,-1.1519,-.5584;3.5013,1.7177,.4287;5.3894,-.756,1.1233;4.2303,.036,2.2029;4.0844,-1.6971,1.8506;5.8424,1.0691,-.087;5.2323,2.1355,-1.3524;5.3341,.3941,-1.6437;1.6323,1.237,-1.1637;2.7902,.571,-2.3262;2.838,2.2891,-1.9082;-.4703,.3575,2.2653;1.9122,-1.6749,-2.0156;2.0793,-3.0522,-.9201;.4977,-2.663,-1.6094;-3.8399,-2.4133,.5492;-4.5681,-.8205,.7051;-5.2968,-1.8913,-1.4255;-4.3209,-.455,-1.7763;-3.6068,-2.072,-1.9335;-3.7645,1.075,1.804;-1.0899,.585,-1.5288;-3.4737,3.5283,1.4336; 0.4573999 0.1914652 0.1581468 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= 622 RedAO= T EigKep= 2.04D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 9.93D-07 NBFU= 620 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= 641 641 641 641 641 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -972.840818795900 -972.840818795755 0.000000000146 -972.840818796 2 9.685649947798e+02 -6.022387356016e+03 2.200844307529e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414735670 LenY= 1414320290 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 3.8602 321.19 0.0406 0.000 78 82 -0.17792 79 82 -0.30653 80 82 0.45647 81 82 0.39503 -972.698959664 2 Singlet-A 4.1905 295.87 0.1337 0.000 78 82 0.14216 79 82 0.18841 80 82 -0.31664 81 82 0.57662 3 Singlet-A 4.4855 276.41 0.0218 0.000 78 82 0.22982 79 82 0.48884 80 82 0.39479 80 83 -0.11973 81 83 -0.12919 4 Singlet-A 4.4940 275.89 0.0090 0.000 78 83 -0.14993 79 82 0.10783 79 83 -0.25674 80 82 0.15336 80 83 0.41460 81 83 0.42891 5 Singlet-A 4.6231 268.18 0.0258 0.000 77 82 -0.11092 78 82 0.59470 79 82 -0.33654 6 Singlet-A 4.7823 259.26 0.0039 0.000 77 82 0.12019 78 83 0.17637 79 83 0.24865 80 83 -0.31382 81 83 0.51183 81 84 0.10270 7 Singlet-A 5.0266 246.65 0.0101 0.000 77 82 0.53013 77 84 0.17726 78 82 0.12852 78 83 -0.22070 78 84 -0.10390 79 83 -0.12192 80 84 -0.11028 81 84 0.18191 8 Singlet-A 5.1626 240.16 0.0087 0.000 77 82 0.16309 78 83 0.11903 79 83 0.49306 80 83 0.43323 9 Singlet-A 5.3420 232.09 0.0587 0.000 75 82 -0.10436 77 82 0.24104 78 83 0.54908 79 83 -0.27909 81 84 -0.15835 10 Singlet-A 5.3631 231.18 0.1855 0.000 77 82 -0.19929 78 83 0.20082 79 83 -0.13287 81 84 0.60456 PT23031.700S 2024-08-22T15:06:20.000 -19.10853 -14.38992 -14.36484 -14.35805 -14.35507 -14.33565 -10.29577 -10.24879 -10.22535 -10.22330 -10.22179 -10.21360 -10.20677 -10.20357 -10.19936 -10.17889 -10.17237 -10.17017 -10.15739 -10.15606 -10.15090 -10.14924 -1.05978 -1.05327 -1.02869 -0.96296 -0.86200 -0.83936 -0.82344 -0.82117 -0.79083 -0.76250 -0.73344 -0.71360 -0.68259 -0.67706 -0.67418 -0.65587 -0.64109 -0.61750 -0.58969 -0.58109 -0.54381 -0.53546 -0.53069 -0.51071 -0.49829 -0.48538 -0.47788 -0.46174 -0.45104 -0.44721 -0.44218 -0.44021 -0.43913 -0.43182 -0.42541 -0.42058 -0.41520 -0.41337 -0.39916 -0.39015 -0.38605 -0.38131 -0.37871 -0.37478 -0.37264 -0.35979 -0.35140 -0.33656 -0.33436 -0.32743 -0.32593 -0.32516 -0.30724 -0.30550 -0.28452 -0.26929 -0.25866 -0.25564 -0.24552 -0.06884 -0.04290 -0.02101 -0.00035 0.00534 0.01397 0.01715 0.02055 0.02920 0.03078 0.03176 0.04220 0.04511 0.04732 0.05004 0.05286 0.05652 0.06090 0.06721 0.07026 0.07242 0.07493 0.07699 0.08009 0.08252 0.08647 0.09017 0.09306 0.09703 0.09963 0.10188 0.10418 0.10772 0.11094 0.11514 0.11660 0.12190 0.12323 0.12535 0.12770 0.13511 0.13869 0.14182 0.14568 0.14901 0.15294 0.15458 0.15813 0.15849 0.16201 0.16338 0.17015 0.17345 0.17780 0.18030 0.18298 0.18501 0.18639 0.18992 0.19102 0.19390 0.19510 0.19931 0.19965 0.20116 0.20444 0.20500 0.21067 0.21418 0.21718 0.22071 0.22381 0.22423 0.22853 0.23236 0.23353 0.23494 0.23807 0.23925 0.24523 0.24814 0.25135 0.25220 0.25799 0.25865 0.26156 0.26363 0.26531 0.27050 0.27181 0.27348 0.27553 0.27987 0.28446 0.28584 0.28630 0.29004 0.29219 0.29525 0.29903 0.30357 0.30658 0.30820 0.31189 0.31300 0.31761 0.32341 0.32614 0.32995 0.33063 0.33253 0.34174 0.34406 0.34653 0.35176 0.35592 0.36161 0.36742 0.37369 0.37581 0.38217 0.38414 0.38825 0.39593 0.40201 0.40772 0.41106 0.42023 0.42262 0.43168 0.43622 0.44371 0.45096 0.45780 0.46648 0.46762 0.47367 0.48554 0.49331 0.50491 0.51301 0.51628 0.52548 0.52875 0.53223 0.53725 0.54239 0.54658 0.55339 0.55757 0.56409 0.57089 0.57335 0.58120 0.58706 0.59722 0.59992 0.60590 0.61210 0.61802 0.62660 0.62924 0.63159 0.64078 0.64823 0.65641 0.65917 0.66494 0.66997 0.67582 0.68000 0.68097 0.68399 0.68832 0.69056 0.70448 0.70610 0.71309 0.71683 0.71819 0.72106 0.72534 0.73127 0.73878 0.74066 0.74519 0.75063 0.75501 0.75943 0.76072 0.76858 0.77041 0.77443 0.77553 0.78961 0.79191 0.79847 0.80272 0.81012 0.81352 0.82181 0.83214 0.83527 0.84403 0.85126 0.86208 0.87632 0.88009 0.89437 0.89810 0.90471 0.91923 0.92607 0.93586 0.93869 0.94068 0.94888 0.95546 0.96752 0.96884 0.97644 0.98115 0.98583 1.00169 1.01192 1.02222 1.03457 1.05087 1.05560 1.06135 1.07311 1.07995 1.08844 1.09853 1.10873 1.11613 1.11731 1.12625 1.13921 1.14639 1.16176 1.17432 1.18011 1.18263 1.19552 1.20880 1.21304 1.22888 1.23902 1.24134 1.25422 1.26382 1.26946 1.28193 1.30243 1.30816 1.32769 1.34159 1.35395 1.36421 1.38238 1.39625 1.39906 1.40583 1.41277 1.41907 1.44077 1.45117 1.46279 1.47294 1.47961 1.48933 1.49163 1.50693 1.50875 1.51371 1.52726 1.53264 1.54347 1.54796 1.54916 1.56266 1.56792 1.57024 1.58161 1.58383 1.58902 1.59608 1.60040 1.60618 1.60965 1.61235 1.61683 1.62284 1.62961 1.63508 1.64448 1.65576 1.65905 1.66826 1.67366 1.67627 1.68454 1.68623 1.69384 1.70141 1.71392 1.72113 1.72920 1.73102 1.73550 1.73947 1.75110 1.76504 1.77206 1.78055 1.78793 1.79293 1.79950 1.80825 1.81383 1.82296 1.82553 1.83088 1.83970 1.84489 1.86758 1.87776 1.88388 1.89394 1.90846 1.91081 1.92055 1.95111 1.96059 1.96697 1.97514 1.99280 1.99845 2.00451 2.02058 2.03438 2.04530 2.04965 2.06483 2.06903 2.07773 2.07958 2.08781 2.09889 2.10604 2.10960 2.12524 2.12694 2.14118 2.15995 2.17192 2.18905 2.19331 2.20372 2.21337 2.21767 2.24255 2.26356 2.27350 2.28379 2.29170 2.30942 2.32822 2.33474 2.34223 2.34531 2.36668 2.38356 2.39881 2.40789 2.41817 2.42620 2.43233 2.44802 2.45329 2.47987 2.48664 2.49067 2.49372 2.50070 2.50850 2.51031 2.52193 2.52258 2.53979 2.54596 2.55605 2.55758 2.56699 2.57783 2.58231 2.59605 2.60267 2.60593 2.61066 2.61439 2.62532 2.63449 2.65638 2.67061 2.67756 2.68369 2.68985 2.69752 2.70089 2.70491 2.71031 2.71426 2.72266 2.72937 2.73186 2.74654 2.75423 2.75902 2.76841 2.77623 2.79518 2.80020 2.80831 2.82157 2.83412 2.84158 2.85704 2.87125 2.87404 2.88782 2.89563 2.89817 2.91176 2.92868 2.93288 2.94070 2.94483 2.95295 2.95717 2.96962 2.98524 2.99021 2.99535 3.00114 3.02851 3.05638 3.06825 3.08482 3.09667 3.11993 3.12555 3.15535 3.16930 3.19737 3.24979 3.27095 3.28071 3.29381 3.33861 3.34582 3.37442 3.39473 3.41460 3.46735 3.47416 3.52486 3.53899 3.56140 3.61736 3.62280 3.66949 3.72050 3.75703 3.76811 3.79798 3.80034 3.81400 3.82605 3.83005 3.83329 3.83483 3.84582 3.85087 3.85678 3.86440 3.87321 3.88485 3.95574 3.96202 3.96912 4.00302 4.02262 4.02948 4.04774 4.06513 4.10980 4.13642 4.24102 4.26883 4.27400 4.29414 4.31011 4.36363 4.39400 4.58703 4.60149 4.65729 4.89118 5.01962 5.08036 5.11609 5.25323 5.45501 5.54717 5.77674 23.71481 23.77039 23.84026 23.86075 23.88368 23.90831 23.96429 23.98094 23.98446 24.00127 24.00551 24.01009 24.01469 24.03709 24.11783 24.11993 35.54563 35.55132 35.57792 35.60565 35.60994 50.03248 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.459720 0.581660 -0.358436 0.290399 0.020087 -0.129673 -0.354796 0.391335 -0.600640 0.259773 -0.673186 -0.633323 0.331635 -0.483218 -0.614425 0.001922 -0.252027 0.027059 -0.415026 0.140770 -0.818982 -0.259317 0.187405 0.164235 0.164029 0.180961 0.161620 0.152680 0.153860 0.156765 0.156829 0.159771 0.158051 0.184376 0.193722 0.198911 0.180457 0.184554 0.185784 0.165186 0.158526 0.160897 0.190839 0.217372 0.191299 -0.00000 -0.7741 -2.2097 0.4761 2.3893 -95.8366 -166.3358 -133.2309 -6.5574 -16.4587 10.9903 35.9645 -34.5347 -1.4298 -6.5574 -16.4587 10.9903 -56.5255 -39.3847 -0.6538 48.9215 -12.8505 24.7096 -21.1757 -8.3373 27.5290 -22.1364 -6062.7641 -2829.5935 -973.2306 -23.2180 -115.3343 20.8354 107.4744 -61.6963 37.1997 -1488.5914 -1248.8047 -552.0159 73.0044 -92.1676 -20.5798 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 ALCAMI 2024-08-22T00:00:00.000 0 Electronicspectrum Dimpropyridaz CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.8408188 RMSD=5.887e-09 PG=C01 [X(C16H23N5O1)] 0 1.4820025988 -2.8390871772 0.1941121205 0 -2.0896830236 -0.6377790007 -0.5951483798 0 -1.5478102845 0.0667437527 -1.6287544974 0 2.4657890807 -0.8404087779 -0.283343654 0 1.4690166307 2.5485198999 0.7936232959 0 2.1282297209 3.3304839593 -0.0733538566 0 -3.507763652 -0.4345648859 -0.2438561913 0 -3.7240651825 1.0055617365 0.2792994386 0 -4.3966894622 -0.8080750001 -1.4304212791 0 -1.1630938341 -1.3493553423 0.0898796643 0 -5.1626032305 1.1912064165 0.7787640521 0 -2.7269922682 1.358333144 1.3907759926 0 0.0590265443 -1.0909233473 -0.5365825164 0 -0.2513410341 -0.2001563734 -1.5904256092 0 -1.4737926439 -2.1713445999 1.2934046774 0 1.3616165528 -1.6580440427 -0.1623979088 0 3.8135148938 -1.4227962977 -0.0788724685 0 2.3667676765 0.5738368653 -0.2519949723 0 4.2388392923 -1.3890649487 1.385234685 0 3.069989121 1.3804891974 -1.1257277851 0 1.5840905379 1.2291402454 0.7155076577 0 2.9062375059 2.7593213347 -0.991422329 0 -3.7056860007 -1.1281063162 0.5751221562 0 -3.5578828192 1.6841620683 -0.5650645326 0 -5.4440711227 -0.8244086939 -1.1269162153 0 -4.2845153384 -0.0910351162 -2.2466165849 0 -4.138059447 -1.8025807319 -1.8013347519 0 -5.899038633 1.0630578755 -0.0171213048 0 -5.2906223277 2.1964943396 1.1895223696 0 -5.3917616446 0.4732478402 1.5741697035 0 -1.6899740961 1.2910443012 1.052490838 0 -2.8485315545 0.6880937443 2.2482234677 0 -2.8968087729 2.3811040593 1.7381502355 0 0.4159876674 0.2291359965 -2.322402028 0 -1.9691505641 -1.5708551215 2.0598294031 0 -2.1345919636 -3.0052459387 1.0399930028 0 -0.5537927823 -2.5785923646 1.7086065357 0 3.7855824636 -2.4432633682 -0.4566639139 0 4.5130908301 -0.860738692 -0.6975754806 0 5.2404790119 -1.8148021596 1.4882383751 0 4.2635354209 -0.3621816985 1.7602677438 0 3.5501617081 -1.9687773391 2.0038163209 0 3.7094128991 0.9723167257 -1.8977007122 0 1.0322478598 0.6612223871 1.454459652 0 3.4170551173 3.4418788473 -1.6603214384 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C16H23N5O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.482,-2.8391,.1941;-2.0897,-.6378,-.5951;-1.5478,.0667,-1.6288;2.4658,-.8404,-.2833;1.469,2.5485,.7936;2.1282,3.3305,-.0734;-3.5078,-.4346,-.2439;-3.7241,1.0056,.2793;-4.3967,-.8081,-1.4304;-1.1631,-1.3494,.0899;-5.1626,1.1912,.7788;-2.727,1.3583,1.3908;.059,-1.0909,-.5366;-.2513,-.2002,-1.5904;-1.4738,-2.1713,1.2934;1.3616,-1.658,-.1624;3.8135,-1.4228,-.0789;2.3668,.5738,-.252;4.2388,-1.3891,1.3852;3.07,1.3805,-1.1257;1.5841,1.2291,.7155;2.9062,2.7593,-.9914;-3.7057,-1.1281,.5751;-3.5579,1.6842,-.5651;-5.4441,-.8244,-1.1269;-4.2845,-.091,-2.2466;-4.1381,-1.8026,-1.8013;-5.899,1.0631,-.0171;-5.2906,2.1965,1.1895;-5.3918,.4732,1.5742;-1.69,1.291,1.0525;-2.8485,.6881,2.2482;-2.8968,2.3811,1.7382;.416,.2291,-2.3224;-1.9692,-1.5709,2.0598;-2.1346,-3.0052,1.04;-.5538,-2.5786,1.7086;3.7856,-2.4433,-.4567;4.5131,-.8607,-.6976;5.2405,-1.8148,1.4882;4.2635,-.3622,1.7603;3.5502,-1.9688,2.0038;3.7094,.9723,-1.8977;1.0322,.6612,1.4545;3.4171,3.4419,-1.6603; oldchk=opt-b3lyp-pople.chk #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 Dimpropyridaz CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1197 A 1065 A 1065 1529 1197 81 81 1880.1800763878 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0520674433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.269148 0.000000 4.576731 1.363202 0.000000 2.278270 4.570624 4.329207 0.000000 5.420876 4.974488 4.596561 3.693000 0.000000 6.209087 5.814651 5.156020 4.189796 1.340776 0.000000 5.556196 1.475010 2.451667 5.987454 5.894362 6.780051 0.000000 6.472382 2.477182 3.042718 6.483708 5.441815 6.307058 1.547399 0.000000 6.428308 2.459463 2.986764 6.957761 7.114746 7.844990 1.528933 2.581636 0.000000 3.037548 1.354316 2.259878 3.683356 4.755701 5.723666 2.538838 3.484263 3.613923 0.000000 7.793322 3.830883 4.486345 7.965419 6.769114 7.645839 2.535228 1.534054 3.076402 4.788015 0.000000 6.063496 2.886957 3.489447 5.882357 4.402230 5.441161 2.548747 1.534269 3.929423 3.386693 2.516881 0.000000 2.369568 2.196753 2.261627 2.432980 4.123478 4.903573 3.638473 4.401443 4.553280 1.397433 5.848390 4.180367 0.000000 3.626708 2.135788 1.324212 3.082399 4.024741 4.519877 3.531641 4.124250 4.192741 2.230555 5.627561 4.176757 1.414348 0.000000 3.223515 2.509537 3.681512 4.447227 5.584535 6.716600 3.084901 4.023042 4.221499 1.490192 5.017861 3.746814 2.620248 3.700871 0.000000 1.239538 3.624870 3.686443 1.379258 4.315170 5.047874 5.021394 5.757955 5.957216 2.555992 7.181188 5.312966 1.469143 2.601217 3.228372 0.000000 2.741596 5.977503 5.776216 1.482346 4.693535 5.043202 7.389516 7.927189 8.343382 4.980011 9.388250 7.257602 3.796817 4.505851 5.513537 2.464574 0.000000 3.553853 4.630952 4.180494 1.418055 2.408038 2.772709 5.960458 6.129185 7.003051 4.034287 7.624633 5.409300 2.859735 3.040552 4.967312 2.449418 2.471759 0.000000 3.334889 6.673570 6.684970 2.495773 4.850412 5.371806 7.973385 8.388395 9.101529 5.555214 9.767944 7.488060 4.610109 5.516319 5.766676 3.278098 1.525008 3.168305 0.000000 4.697713 5.565711 4.827322 2.450930 2.758862 2.407671 6.880331 6.947938 7.786780 5.181577 8.452130 6.319674 3.939653 3.707508 6.254093 3.616521 3.083366 1.381527 3.916832 0.000000 4.102773 4.324329 4.081119 2.461327 1.326690 2.309553 5.441992 5.330739 6.672705 3.819303 6.747097 4.365560 3.045693 3.275519 4.609546 3.025896 3.554454 1.406438 3.788301 2.370854 0.000000 5.897128 6.054465 5.243540 3.695054 2.301397 1.332056 7.204108 6.975050 8.139520 5.883018 8.408254 6.274625 4.810184 4.368938 6.979725 4.752500 4.375615 2.369414 4.963208 1.395002 2.646344 0.000000 5.475832 2.054609 3.307743 6.237535 6.351604 7.371168 1.091283 2.154156 2.145253 2.597920 2.746505 2.793835 3.925599 4.181290 2.566247 5.148041 7.553339 6.360458 7.989985 7.422649 5.792931 7.828390 0.000000 6.814439 2.747349 2.790676 6.537388 5.278529 5.940036 2.143523 1.095931 2.768336 3.919974 2.150351 2.149850 4.558941 3.941477 4.760491 5.961037 8.014180 6.035919 8.604491 6.658472 5.318534 6.566780 3.038211 0.000000 7.333113 3.401401 4.028256 7.954732 7.928171 8.701314 2.163576 2.878308 1.090592 4.481398 2.788108 4.299495 5.541084 5.250617 4.841002 6.924062 9.335918 7.983093 10.019406 8.794930 7.550275 9.087856 2.451765 3.188465 0.000000 6.838251 2.800637 2.810018 7.069838 7.022353 7.586380 2.175409 2.810139 1.092201 4.097055 3.401192 4.213926 4.773924 4.087663 4.975902 6.219187 8.488274 6.975682 9.355362 7.583569 6.705041 7.836260 3.061498 2.550870 1.770914 0.000000 6.053202 2.647167 3.198992 6.844040 7.556797 8.282551 2.166675 3.519388 1.092478 3.554226 4.082813 4.708721 4.440899 4.209374 4.100209 5.740509 8.144854 7.096520 8.972048 7.908498 6.947577 8.431431 2.507870 3.744642 1.765595 1.774574 0.000000 8.351714 4.211668 4.745860 8.582797 7.559904 8.341548 2.830632 2.195833 2.784889 5.316047 1.091876 3.482993 6.356730 5.997290 5.635747 7.755167 10.025816 8.283602 10.524071 9.042855 7.520741 9.019948 3.156382 2.483349 2.236330 2.984839 3.807407 0.000000 8.498022 4.632944 5.146568 8.458962 6.780367 7.610529 3.486493 2.168162 4.085420 5.551464 1.093488 2.704666 6.511935 6.234292 5.801465 7.806243 9.878937 7.959058 10.183574 8.713557 6.958602 8.500694 3.733963 2.518620 3.809894 4.248775 5.125059 1.763757 0.000000 7.754016 4.104150 5.019953 8.180291 7.210152 8.211480 2.771063 2.177443 3.414604 4.838040 1.095741 2.813895 6.050868 6.073884 4.735312 7.291515 9.542780 7.971184 9.810830 8.928256 7.069030 8.981380 2.530866 3.066879 2.997084 4.017813 4.259718 1.771274 1.768548 0.000000 5.277901 2.568042 2.950966 4.857768 3.409909 4.472753 2.821808 2.194733 4.230539 2.859359 3.484831 1.092873 3.355283 3.358326 3.477486 4.414214 6.239656 4.321253 6.514947 5.235445 3.291943 5.240093 3.184849 2.502021 4.828892 4.418812 4.869082 4.348824 3.715277 3.826770 0.000000 5.950958 3.227778 4.136292 6.081707 4.921206 6.094268 2.811656 2.178074 4.262363 3.413260 2.786999 1.095084 4.401584 4.719069 3.313303 5.388952 7.365738 5.784764 7.435736 6.847762 4.721238 6.921174 2.613917 3.067559 4.518413 4.782539 4.925978 3.818112 3.059400 2.639797 1.770757 0.000000 6.986304 3.899922 4.302570 6.574347 4.469965 5.425300 3.497085 2.169036 4.739235 4.431579 2.733149 1.093420 5.095718 4.974015 4.790361 6.169359 7.924624 5.910341 8.078131 6.693706 4.738278 6.424092 3.784372 2.495505 4.997246 4.890355 5.618886 3.719087 2.462807 3.145091 1.764882 1.768838 0.000000 4.108920 3.164385 2.089024 3.082754 4.024677 4.196230 4.489619 4.950932 5.003329 3.286980 6.454726 4.994107 2.249251 1.079541 4.733670 3.020146 4.393802 2.865475 5.565909 3.130714 3.404904 3.791397 5.217849 4.582246 6.072844 4.712004 5.013854 6.774164 6.983517 6.998058 4.117357 5.635454 5.665128 0.000000 4.123078 2.816747 4.057697 5.068797 5.513032 6.735141 2.994237 3.589977 4.319332 2.139975 4.412284 3.098726 3.329443 4.260757 1.092417 4.004985 6.167267 5.361383 6.247180 6.652153 4.719396 7.199304 2.327217 4.473173 4.773636 5.108450 4.434687 5.166744 5.097306 4.016029 3.046824 2.431389 4.072101 5.304037 0.000000 3.717913 2.877604 4.111404 5.253689 6.625029 7.717037 3.184693 4.380828 4.005945 2.142078 5.181439 4.417557 3.310919 4.281853 1.093739 3.934993 6.255876 5.894176 6.584213 7.142316 5.644813 7.922553 2.491605 5.156793 4.517101 4.890460 3.678781 5.642663 6.086131 4.795250 4.319254 3.950986 5.484630 5.317178 1.767743 0.000000 2.550689 3.381272 4.373083 4.013355 5.587149 6.729473 4.139433 4.993967 5.268404 2.121921 6.026369 4.508125 2.762170 4.078241 1.088413 2.831406 4.858428 4.723499 4.948623 6.069561 4.478350 6.910520 3.650086 5.689043 5.918798 5.979132 5.076303 6.694132 6.745996 5.721691 4.086011 4.028430 5.485361 5.007279 1.772605 1.768616 0.000000 2.426245 6.147983 6.009909 2.083516 5.643367 6.019128 7.567896 8.296436 8.400692 5.097523 9.736821 7.763942 3.965152 4.755386 5.549568 2.564912 1.088513 3.340332 2.170107 3.947253 4.439268 5.303405 7.675502 8.424599 9.394490 8.594381 8.062426 10.309189 10.325443 9.841441 6.797376 7.818778 8.529131 4.687949 6.341198 6.132232 4.851483 0.000000 3.727796 6.607331 6.201761 2.088886 4.807609 4.862465 8.044973 8.502241 8.940024 5.751339 10.000456 7.855208 4.462913 4.892173 6.443948 3.294526 1.090004 2.619781 2.166204 2.699807 3.865675 3.971544 8.321030 8.463728 9.966480 8.966038 8.771987 10.610205 10.441293 10.249217 6.794918 8.078991 8.446829 4.540280 7.080042 7.197898 5.866348 1.758321 0.000000 4.104883 7.710847 7.703034 3.433198 5.809044 6.212780 9.024243 9.475180 10.119639 6.570981 10.851892 8.576648 5.609933 6.499642 6.726554 4.218382 2.155396 4.122163 1.093226 4.664090 4.819946 5.702632 9.018825 9.688652 11.044434 10.375261 9.938734 11.603320 11.273146 10.875987 7.607058 8.501421 9.158796 6.478764 7.236365 7.483966 5.848549 2.508851 2.493414 0.000000 4.040400 6.781395 6.741008 2.763502 4.149207 4.643003 8.025886 8.238067 9.240066 5.763073 9.603565 7.208618 4.846079 5.624723 6.033901 3.714436 2.170221 2.919428 1.093503 3.576370 3.286830 4.376967 8.093189 8.412448 10.138398 9.444459 9.238320 10.414813 9.907295 9.693159 6.219194 7.205739 7.667896 5.641052 6.355864 6.959929 5.302999 3.078007 2.520284 1.771588 0.000000 2.882664 6.350907 6.582419 2.771314 5.118760 5.866745 7.564400 8.045808 8.734624 5.124609 9.348718 7.130789 4.405937 5.522501 5.077976 3.094959 2.169111 3.599166 1.092239 4.608926 3.968860 5.633916 7.442797 8.394487 9.592043 9.109021 8.579950 10.127369 9.806734 9.279336 6.244236 6.932674 7.781740 5.776680 5.533922 5.858297 4.159503 2.516848 3.074492 1.773894 1.774646 0.000000 4.885063 6.157805 5.341422 2.727402 3.840184 3.374809 7.536720 7.745775 8.312463 5.751692 9.269522 7.238121 4.408506 4.142063 6.850648 3.929659 3.009242 2.160979 4.078490 1.082317 3.378137 2.158661 8.093845 7.422683 9.359947 8.071886 8.324192 9.791177 9.593237 9.753683 6.161055 7.763769 7.671132 3.402843 7.373998 7.655288 6.617351 3.707907 2.333729 4.645081 3.933023 4.888479 0.000000 3.747389 3.954080 4.064027 2.707378 2.046793 3.265019 4.969581 4.911424 6.320976 3.274756 6.254089 3.823860 2.825141 3.414806 3.785448 2.846350 3.798643 2.168079 3.806665 3.365576 1.083103 3.727760 5.140326 5.118025 7.128345 6.521643 6.588065 7.097165 6.511984 6.427874 2.822897 3.961216 4.298367 3.851124 3.789068 4.862473 3.616146 4.568487 4.366221 4.882730 3.403248 3.682198 4.301276 0.000000 6.828901 6.935587 6.003534 4.597713 3.258035 2.047424 8.061408 7.790595 8.897728 6.855428 9.199196 7.169357 5.751995 5.169762 8.009567 5.698931 5.130616 3.363354 5.769641 2.157678 3.728342 1.083626 8.753023 7.275913 9.849126 8.493492 9.198043 9.754409 9.246418 9.842254 6.169861 7.881474 7.248429 4.445950 8.244891 8.926248 7.960112 6.018264 4.543203 6.393043 5.185348 6.535964 2.498111 4.808453 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5367,-2.8425,-.0813;2.0344,-.6,.5851;1.493,.1589,1.5797;-2.5212,-.8215,.2886;-1.5272,2.505,-.9703;-2.1861,3.3322,-.1462;3.4521,-.4153,.2222;3.6672,.9946,-.378;4.3422,-.7239,1.4264;1.1077,-1.348,-.0598;5.1052,1.1538,-.888;2.669,1.2865,-1.506;-.1141,-1.0568,.5529;.1967,-.1103,1.5569;1.4178,-2.2335,-1.2175;-1.4167,-1.6439,.2109;-3.8688,-1.4147,.117;-2.423,.5891,.181;-4.2953,-1.4602,-1.3465;-3.1259,1.4413,1.0106;-1.6414,1.1917,-.8211;-2.963,2.811,.802;3.6497,-1.1519,-.5584;3.5013,1.7177,.4287;5.3894,-.756,1.1233;4.2303,.036,2.2029;4.0844,-1.6971,1.8506;5.8424,1.0691,-.087;5.2323,2.1355,-1.3524;5.3341,.3941,-1.6437;1.6323,1.237,-1.1637;2.7902,.571,-2.3262;2.838,2.2891,-1.9082;-.4703,.3575,2.2653;1.9122,-1.6749,-2.0156;2.0793,-3.0522,-.9201;.4977,-2.663,-1.6094;-3.8399,-2.4133,.5492;-4.5681,-.8205,.7051;-5.2968,-1.8913,-1.4255;-4.3209,-.455,-1.7763;-3.6068,-2.072,-1.9335;-3.7645,1.075,1.804;-1.0899,.585,-1.5288;-3.4737,3.5283,1.4336; 0.4573999 0.1914652 0.1581468 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= 1065 RedAO= T EigKep= 1.07D-06 NBF= 1065 NBsUse= 1063 1.00D-06 EigRej= 5.45D-07 NBFU= 1063 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= 1183 1183 1183 1183 1183 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -972.846854970452 -972.905106346494 -0.058251376042 -972.905163654060 -0.000057307566 -972.905350670381 -0.000187016321 -972.905372061333 -0.000021390952 -972.905375795503 -0.000003734170 -972.905375983113 -0.000000187610 -972.905376017981 -0.000000034868 -972.905376020648 -0.000000002668 -972.905376020693 -0.000000000045 -972.905376020916 -0.000000000223 -972.905376020898 0.000000000018 -972.905376021 12 9.682897167198e+02 -6.022511684811e+03 2.201179357159e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412691250 LenY= 1411257244 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.00744 1.01178 1.02558 1.03179 1.03244 1.03937 1.04239 1.04810 1.05820 1.05918 1.06489 1.07101 1.08088 1.08200 1.08321 1.08706 1.09247 1.09339 1.09968 1.10407 1.11008 1.11558 1.12067 1.12437 1.13621 1.13882 1.14038 1.14386 1.14659 1.15216 1.15955 1.16379 1.16729 1.16872 1.17385 1.17694 1.18294 1.18466 1.18852 1.19193 1.19507 1.19984 1.20491 1.20901 1.21441 1.21867 1.22122 1.22377 1.22696 1.23271 1.23481 1.24349 1.24429 1.24807 1.25779 1.25970 1.26337 1.27267 1.27806 1.28002 1.28424 1.28797 1.29552 1.30546 1.30664 1.31153 1.31500 1.31814 1.32013 1.32884 1.33313 1.33932 1.34592 1.35419 1.35719 1.36292 1.36712 1.37471 1.37640 1.37913 1.38518 1.38944 1.39644 1.39758 1.40363 1.41162 1.41655 1.41896 1.42540 1.42684 1.42872 1.44198 1.44283 1.44820 1.45015 1.45723 1.46417 1.47318 1.47611 1.48051 1.48309 1.49271 1.49616 1.50132 1.50770 1.50876 1.51465 1.51919 1.53052 1.53474 1.53910 1.54115 1.55373 1.55804 1.55957 1.56769 1.57392 1.57996 1.58419 1.58628 1.59744 1.60009 1.60498 1.61131 1.61814 1.62249 1.62598 1.63878 1.64157 1.64586 1.65427 1.65980 1.66534 1.66954 1.68152 1.68681 1.69342 1.70088 1.71105 1.72315 1.72665 1.73066 1.74235 1.74834 1.75822 1.76324 1.77074 1.78103 1.79734 1.80410 1.80549 1.80773 1.82900 1.83528 1.84874 1.85451 1.87066 1.87337 1.88121 1.88238 1.89017 1.89527 1.91251 1.91476 1.92641 1.93322 1.93433 1.94357 1.95096 1.97143 1.98228 1.98883 1.99638 1.99941 2.01468 2.01902 2.03717 2.04420 2.05157 2.05911 2.06335 2.07494 2.08260 2.08498 2.09145 2.10276 2.10810 2.12351 2.12877 2.13109 2.13891 2.14140 2.14511 2.16151 2.16444 2.17177 2.17425 2.18047 2.19774 2.20808 2.21275 2.22417 2.23185 2.23648 2.25167 2.25816 2.26494 2.27143 2.27688 2.28559 2.28737 2.30872 2.31917 2.32933 2.33983 2.34747 2.35863 2.36473 2.37031 2.37382 2.38947 2.39408 2.42168 2.42546 2.43977 2.45028 2.46660 2.48275 2.49725 2.51402 2.51627 2.52264 2.53729 2.56231 2.56811 2.57468 2.59449 2.62203 2.63279 2.64309 2.66406 2.67171 2.68301 2.72014 2.72933 2.73363 2.74244 2.74616 2.75113 2.75929 2.76849 2.76930 2.78424 2.80722 2.81725 2.82222 2.82717 2.83348 2.84299 2.84925 2.86105 2.86741 2.86963 2.87799 2.88285 2.89062 2.89929 2.90193 2.91768 2.92856 2.93336 2.93601 2.94422 2.94955 2.95542 2.96401 2.96611 2.97244 2.97655 2.98326 2.98988 2.99851 3.00515 3.01465 3.01922 3.02944 3.04140 3.04819 3.05256 3.05469 3.06880 3.07339 3.08087 3.08725 3.10296 3.10556 3.11758 3.11931 3.12599 3.13328 3.13944 3.14411 3.14839 3.15859 3.16120 3.16656 3.17036 3.17913 3.18659 3.19282 3.20059 3.20947 3.21214 3.21817 3.22568 3.23926 3.24269 3.24626 3.25431 3.26029 3.26625 3.27672 3.28331 3.29086 3.30233 3.31049 3.31359 3.32083 3.32951 3.33262 3.33398 3.34870 3.35508 3.36134 3.36966 3.37947 3.38292 3.38859 3.39583 3.40344 3.40813 3.41420 3.41914 3.42310 3.43210 3.43746 3.44814 3.45860 3.46076 3.47127 3.47444 3.49269 3.50022 3.51010 3.51973 3.52894 3.54125 3.55574 3.56772 3.57059 3.58537 3.59434 3.59773 3.60281 3.61542 3.62601 3.63587 3.64427 3.65281 3.66275 3.66905 3.68407 3.70581 3.70694 3.71298 3.71787 3.71974 3.72849 3.73609 3.75661 3.76185 3.76557 3.77153 3.78950 3.79254 3.80167 3.81547 3.82416 3.83835 3.84072 3.85639 3.86554 3.86688 3.88028 3.89456 3.90968 3.91686 3.93014 3.93702 3.94915 3.95604 3.96587 3.97161 3.97169 3.98778 3.98938 4.00326 4.01019 4.01702 4.03832 4.04714 4.05598 4.06588 4.07329 4.10011 4.10254 4.11844 4.13371 4.15163 4.17341 4.17662 4.19109 4.19535 4.20515 4.21093 4.21670 4.22970 4.24021 4.25130 4.25707 4.26282 4.27590 4.28258 4.28667 4.29442 4.30147 4.31413 4.32341 4.32580 4.33252 4.34071 4.34500 4.34860 4.35405 4.35809 4.36269 4.36908 4.37459 4.37889 4.38668 4.39994 4.40441 4.40888 4.41383 4.41909 4.43002 4.43498 4.43884 4.44779 4.46195 4.46500 4.47183 4.48073 4.48496 4.49241 4.50275 4.51058 4.51594 4.51986 4.52777 4.54272 4.55940 4.56410 4.56767 4.57469 4.57853 4.58867 4.60238 4.60788 4.62547 4.63425 4.63499 4.64334 4.64613 4.66326 4.67022 4.67544 4.68272 4.68988 4.70246 4.70499 4.72008 4.72334 4.73773 4.75764 4.77006 4.77631 4.79607 4.80510 4.80929 4.82134 4.83694 4.84864 4.85661 4.85784 4.88174 4.88945 4.89999 4.92231 4.96514 4.97680 4.99382 5.00114 5.01563 5.02893 5.04965 5.07390 5.13819 5.14392 5.14794 5.16075 5.18496 5.19838 5.22402 5.25687 5.27053 5.29181 5.33192 5.37648 5.38487 5.43557 5.44843 5.45305 5.46534 5.51527 5.53231 5.55380 5.58199 5.60896 5.63497 5.66082 5.68676 5.71907 5.72900 5.77038 5.78123 5.80953 5.81653 5.82361 5.82694 5.83133 5.83564 5.84824 5.86202 5.86788 5.87181 5.88691 5.90702 5.91133 5.94956 5.96376 6.02788 6.06794 6.10295 6.16301 6.19475 6.21631 6.28822 6.35769 6.44302 6.65171 6.80986 6.97720 7.07301 7.10217 7.17594 7.19327 7.21295 7.22791 7.23813 7.24255 7.25179 7.25534 7.26308 7.27438 7.30609 7.31752 7.33033 7.34125 7.35393 7.36599 7.38365 7.39357 7.39987 7.40909 7.42588 7.43437 7.45907 7.47657 7.49425 7.50152 7.51599 7.53455 7.54696 7.55612 7.55851 7.59488 7.60666 7.63529 7.69885 7.70566 7.71041 7.72636 7.72784 7.75517 7.76958 7.77791 7.80284 7.82628 7.83658 7.88824 7.89654 7.93004 7.96017 7.98070 8.00231 8.01733 8.02775 8.03560 8.06164 8.07429 8.09244 8.10940 8.13834 8.17071 8.18780 8.22072 8.23938 8.25039 8.29268 8.29945 8.33136 8.35286 8.35727 8.38588 8.41701 8.47017 8.48897 8.55161 8.60735 8.65944 8.68999 8.79707 8.86003 10.12534 10.22458 10.22936 10.41928 10.46836 10.52181 10.56908 10.58803 10.62077 10.66245 10.67188 10.81021 10.81950 10.82544 10.86711 10.92145 10.94878 11.02657 11.10286 11.29446 11.32953 11.42285 11.50178 11.95161 12.21147 14.43468 14.47311 14.67007 14.83102 15.10312 24.29098 24.31279 24.38074 24.41091 24.42616 24.48247 24.51335 24.52308 24.54076 24.75848 25.08767 25.10825 25.23719 25.29767 25.47508 25.64413 36.13650 36.14497 36.20288 36.24681 36.25467 50.45627 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.885464 0.073074 -0.922806 -0.379894 -0.616977 -0.727938 -0.343394 0.183927 -0.328482 0.386377 -0.457128 -0.643967 0.416079 -0.281971 -0.417970 0.748975 -0.229869 0.647834 -0.361320 -0.096176 0.198013 0.083495 0.164152 0.133003 0.166885 0.168671 0.144659 0.158004 0.149675 0.155495 0.233737 0.175106 0.150299 0.202309 0.189740 0.178654 0.173578 0.164433 0.168948 0.155004 0.178627 0.169160 0.172459 0.218576 0.184408 -0.00000 -0.7186 -2.1395 0.4672 2.3048 -96.2019 -165.4215 -132.8966 -6.4978 -16.1882 10.6865 35.3048 -33.9149 -1.3899 -6.4978 -16.1882 10.6865 -56.7029 -37.3039 -0.5049 47.9527 -12.8077 24.6199 -21.0301 -8.2259 27.1081 -21.5497 -6073.1545 -2811.8415 -972.0112 -24.1565 -113.2748 17.2434 104.4281 -60.7573 35.8690 -1486.9876 -1248.5830 -550.8725 72.4158 -90.2382 -20.1634 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 ALCAMI 2024-08-22T00:00:00.000 0 Single Point Dimpropyridaz CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.905376 RMSD=2.904e-09 Dipole=0.2832936,-0.8502678,-0.1379493 Quadrupole=26.2638577,-25.9952447,-0.2686131,4.2094021,-12.2529124,-6.6008134 PG=C01 [X(C16H23N5O1)] 0 1.4820025988 -2.8390871772 0.1941121205 0 -2.0896830236 -0.6377790007 -0.5951483798 0 -1.5478102845 0.0667437527 -1.6287544974 0 2.4657890807 -0.8404087779 -0.283343654 0 1.4690166307 2.5485198999 0.7936232959 0 2.1282297209 3.3304839593 -0.0733538566 0 -3.507763652 -0.4345648859 -0.2438561913 0 -3.7240651825 1.0055617365 0.2792994386 0 -4.3966894622 -0.8080750001 -1.4304212791 0 -1.1630938341 -1.3493553423 0.0898796643 0 -5.1626032305 1.1912064165 0.7787640521 0 -2.7269922682 1.358333144 1.3907759926 0 0.0590265443 -1.0909233473 -0.5365825164 0 -0.2513410341 -0.2001563734 -1.5904256092 0 -1.4737926439 -2.1713445999 1.2934046774 0 1.3616165528 -1.6580440427 -0.1623979088 0 3.8135148938 -1.4227962977 -0.0788724685 0 2.3667676765 0.5738368653 -0.2519949723 0 4.2388392923 -1.3890649487 1.385234685 0 3.069989121 1.3804891974 -1.1257277851 0 1.5840905379 1.2291402454 0.7155076577 0 2.9062375059 2.7593213347 -0.991422329 0 -3.7056860007 -1.1281063162 0.5751221562 0 -3.5578828192 1.6841620683 -0.5650645326 0 -5.4440711227 -0.8244086939 -1.1269162153 0 -4.2845153384 -0.0910351162 -2.2466165849 0 -4.138059447 -1.8025807319 -1.8013347519 0 -5.899038633 1.0630578755 -0.0171213048 0 -5.2906223277 2.1964943396 1.1895223696 0 -5.3917616446 0.4732478402 1.5741697035 0 -1.6899740961 1.2910443012 1.052490838 0 -2.8485315545 0.6880937443 2.2482234677 0 -2.8968087729 2.3811040593 1.7381502355 0 0.4159876674 0.2291359965 -2.322402028 0 -1.9691505641 -1.5708551215 2.0598294031 0 -2.1345919636 -3.0052459387 1.0399930028 0 -0.5537927823 -2.5785923646 1.7086065357 0 3.7855824636 -2.4432633682 -0.4566639139 0 4.5130908301 -0.860738692 -0.6975754806 0 5.2404790119 -1.8148021596 1.4882383751 0 4.2635354209 -0.3621816985 1.7602677438 0 3.5501617081 -1.9687773391 2.0038163209 0 3.7094128991 0.9723167257 -1.8977007122 0 1.0322478598 0.6612223871 1.454459652 0 3.4170551173 3.4418788473 -1.6603214384