Gaussian 16 GINC-HAMILTON30 ALCAMI Optimization difenzoquat CONF2 water EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 66 66 514 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C17H16N2)] C1[X(C17H16N2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 232.19529999999992 0 1 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nN0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6727,-1.3451,-.1825;-.6676,-1.3442,-.2115;1.0787,-.0739,.0551;-1.0815,-.0724,.0081;-.0043,.7951,.201;2.5023,.2853,.0998;-2.5048,.2904,-.0064;1.4201,-2.5799,-.2745;-1.4118,-2.5774,-.3444;2.9395,1.1535,1.1012;3.4211,-.1511,-.8561;-2.9786,1.1624,.9748;-3.3868,-.1452,-.9969;4.2636,1.558,1.1592;4.747,.2539,-.7964;-4.3025,1.5716,.9793;-4.7125,.2645,-.9908;5.1739,1.1067,.2119;-5.1763,1.1209,-.0019;1.3453,-3.0156,-1.2693;2.4616,-2.3694,-.062;1.0726,-3.2989,.4647;-1.0955,-3.3028,.4023;-2.4609,-2.3675,-.1731;-1.2959,-3.005,-1.3388;2.2319,1.5085,1.8396;3.1008,-.7917,-1.6683;-2.2998,1.5171,1.74;-3.0373,-.7883,-1.795;4.5857,2.2263,1.9472;5.4451,-.0914,-1.5477;-4.6531,2.2428,1.7525;-5.3813,-.0802,-1.7686;6.2079,1.4227,.2566;-6.2101,1.4405,.001; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488639/Gau-3346010.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488639/" 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 difenzoquat CONF2 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 14 14 12 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 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 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 2 2 0 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 -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 1 1 1 2 2 3 3 4 4 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 8 4 9 5 6 5 7 10 11 12 13 20 21 22 23 24 25 14 26 15 27 16 28 17 29 18 30 18 31 19 32 19 33 34 35 1.3407 1.3554 1.4464 1.3554 1.4464 1.3962 1.469 1.3964 1.4689 1.3955 1.3959 1.3956 1.3959 1.0886 1.0836 1.0882 1.088 1.0836 1.0887 1.3858 1.0826 1.3876 1.0829 1.3857 1.0826 1.3876 1.0829 1.3891 1.0823 1.3879 1.0822 1.3891 1.0822 1.3879 1.0822 1.0821 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 5 2 2 5 3 3 3 10 4 4 12 1 1 1 20 20 21 2 2 2 23 23 24 6 6 14 6 6 15 7 7 16 7 7 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 8 4 9 9 5 6 6 5 7 7 4 10 11 11 12 13 13 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 18 31 31 19 32 32 19 33 33 15 34 34 17 35 35 107.6141 121.0517 131.0795 107.6004 121.0485 131.134 111.7017 121.6667 126.6061 111.703 121.7357 126.5388 101.3727 118.5308 122.7237 118.6638 118.4429 122.8313 118.6446 111.3661 108.5596 110.8459 108.8472 109.534 107.5856 110.8482 108.5729 111.3497 107.5839 109.5142 108.871 120.7311 119.2511 120.0175 120.5472 120.259 119.177 120.7406 119.2601 119.9989 120.5544 120.2888 119.1391 120.1819 119.676 120.1421 120.2975 119.5667 120.1329 120.1915 119.6717 120.1367 120.305 119.5525 120.1396 119.5694 120.2082 120.2213 119.5548 120.2169 120.2271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 8 2 2 8 8 2 2 2 3 3 3 1 1 9 9 1 1 1 4 4 4 1 6 1 1 5 5 2 7 2 2 5 5 3 3 11 11 3 3 10 10 4 4 13 13 4 4 12 12 6 6 26 26 6 6 27 27 7 7 28 28 7 7 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 2 3 3 3 3 8 8 8 8 8 8 4 4 4 4 9 9 9 9 9 9 5 5 6 6 6 6 5 5 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 9 4 9 5 6 5 6 20 21 22 20 21 22 5 7 5 7 23 24 25 23 24 25 4 4 10 11 10 11 3 3 12 13 12 13 14 26 14 26 15 27 15 27 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 19 32 19 32 19 33 19 33 15 34 15 34 14 34 14 34 17 35 17 35 16 35 16 35 0.0056 -175.2065 174.8184 -0.3937 0.5724 -177.7045 -173.5299 8.1932 69.7453 -170.4353 -52.4739 -116.8189 3.0005 120.962 -0.5817 177.7976 173.9702 -7.6505 52.3145 170.2832 -69.8695 -121.6219 -3.6532 116.1942 -0.8664 177.3067 -137.6113 45.7204 44.383 -132.2852 0.87 -177.4144 137.7327 -45.5912 -44.1415 132.5346 -177.8281 2.3785 -1.0224 179.1843 177.7306 -0.7683 1.0665 -177.4323 177.8269 -2.3642 1.0092 -179.1819 -177.7251 0.729 -1.0554 177.3988 0.3298 -179.5696 -179.8785 0.2221 -0.4207 -179.7952 178.0942 -1.2803 -0.3024 179.5735 179.8901 -0.2341 0.3976 179.7771 -178.0742 1.3053 0.3357 179.9707 -179.7653 -0.1304 -0.2902 -179.9251 179.0808 -0.5541 -0.3748 -179.9768 179.7499 0.148 0.3272 179.9291 -179.0486 0.5533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 533 A 514 A 812 533 1299.3163734596 35 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= 514 RedAO= T EigKep= 1.16D-06 NBF= 514 NBsUse= 512 1.00D-06 EigRej= 3.50D-07 NBFU= 512 Berny optimization. local minimum Step number 24 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00148 0.00436 0.00685 0.01348 0.01482 0.01857 0.01867 0.01946 0.01984 0.02168 0.02178 0.02212 0.02214 0.02232 0.02235 0.02239 0.02240 0.02248 0.02249 0.02251 0.02251 0.02258 0.02259 0.02272 0.02461 0.04036 0.04787 0.07510 0.07666 0.07811 0.08390 0.14718 0.15916 0.15954 0.15977 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16007 0.16111 0.16192 0.16195 0.17368 0.21890 0.21983 0.22005 0.22018 0.22790 0.23424 0.23722 0.24260 0.24727 0.24992 0.25138 0.29068 0.29848 0.34164 0.34830 0.34975 0.34992 0.35199 0.35605 0.35643 0.35653 0.35681 0.35695 0.35722 0.35724 0.35733 0.35735 0.35743 0.35764 0.36098 0.36216 0.38352 0.39005 0.40878 0.42724 0.42901 0.42969 0.43480 0.43821 0.44425 0.46626 0.46787 0.47035 0.47378 0.47610 0.47682 0.47906 0.50338 0.51170 0.54650 0.62345 -1.94745919e-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 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 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 2.57212 2.58987 2.76089 2.58638 2.76021 2.65541 2.79128 2.65820 2.79161 2.64981 2.65175 2.65017 2.65138 2.06026 2.05034 2.06169 2.05886 2.05133 2.06164 2.63280 2.04783 2.63365 2.04868 2.63240 2.04785 2.63398 2.04841 2.63776 2.04903 2.63671 2.04895 2.63801 2.04904 2.63644 2.04893 2.04875 2.04875 1.87578 2.10576 2.28537 1.87790 2.11168 2.29207 1.94496 2.11118 2.22617 1.94435 2.11351 2.22460 1.78162 2.08258 2.12651 2.07313 2.08019 2.12883 2.07324 1.92905 1.88548 1.92387 1.90821 1.91868 1.89792 1.92414 1.88370 1.93177 1.89367 1.91778 1.91205 2.10477 2.08089 2.09751 2.10387 2.09123 2.08792 2.10484 2.08085 2.09748 2.10364 2.09191 2.08747 2.09814 2.08908 2.09596 2.09847 2.08808 2.09661 2.09801 2.08912 2.09606 2.09861 2.08797 2.09659 2.08793 2.09785 2.09740 2.08796 2.09774 2.09748 0.01087 -3.07753 2.97979 -0.10861 -0.00060 -3.10048 -2.94524 0.23806 1.12032 -3.07584 -1.00429 -2.23998 -0.15295 1.91860 -0.01758 3.08592 3.06328 -0.11640 0.89461 2.96011 -1.23085 -2.17945 -0.11394 1.97827 -0.00940 3.08708 -2.33391 0.85535 0.85666 -2.23727 0.01633 -3.08417 2.32793 -0.86054 -0.85834 2.23637 -3.10771 0.03929 -0.01231 3.13469 3.10451 -0.01692 0.01033 -3.11110 3.10891 -0.03795 0.01270 -3.13416 -3.10471 0.01693 -0.00982 3.11182 0.00543 -3.13403 3.14156 0.00211 -0.00147 -3.13512 3.12000 -0.01365 -0.00627 3.13338 3.14064 -0.00290 0.00051 3.13507 -3.12118 0.01338 0.00363 3.14025 -3.14011 -0.00349 -0.00559 3.14097 3.12802 -0.00861 -0.00323 -3.14009 3.14032 0.00346 0.00609 -3.14024 -3.12843 0.00843 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00028 -0.00030 -0.00027 -0.00029 0.00004 -0.00001 -0.00032 -0.00033 -0.00027 -0.00028 -0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00004 0.00001 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.57212 2.58989 2.76089 2.58635 2.76020 2.65541 2.79127 2.65821 2.79163 2.64982 2.65175 2.65015 2.65138 2.06026 2.05034 2.06168 2.05886 2.05133 2.06164 2.63280 2.04782 2.63365 2.04868 2.63241 2.04785 2.63397 2.04841 2.63777 2.04903 2.63670 2.04895 2.63800 2.04904 2.63644 2.04893 2.04875 2.04875 1.87577 2.10574 2.28536 1.87792 2.11168 2.29207 1.94495 2.11118 2.22618 1.94435 2.11352 2.22459 1.78162 2.08257 2.12654 2.07312 2.08020 2.12880 2.07325 1.92906 1.88548 1.92387 1.90820 1.91867 1.89793 1.92416 1.88370 1.93177 1.89366 1.91778 1.91205 2.10478 2.08088 2.09751 2.10387 2.09124 2.08790 2.10484 2.08086 2.09748 2.10363 2.09190 2.08748 2.09814 2.08908 2.09596 2.09848 2.08808 2.09660 2.09801 2.08912 2.09606 2.09861 2.08798 2.09658 2.08792 2.09785 2.09740 2.08796 2.09774 2.09747 0.01098 -3.07780 2.97968 -0.10910 -0.00068 -3.10056 -2.94508 0.23824 1.12078 -3.07537 -1.00381 -2.23979 -0.15275 1.91880 -0.01767 3.08587 3.06362 -0.11602 0.89488 2.96038 -1.23059 -2.17966 -0.11416 1.97806 -0.00937 3.08709 -2.33419 0.85505 0.85639 -2.23755 0.01637 -3.08418 2.32761 -0.86088 -0.85861 2.23609 -3.10772 0.03928 -0.01231 3.13469 3.10453 -0.01688 0.01034 -3.11107 3.10889 -0.03796 0.01269 -3.13416 -3.10469 0.01697 -0.00981 3.11185 0.00542 -3.13403 3.14156 0.00210 -0.00147 -3.13512 3.11998 -0.01367 -0.00627 3.13338 3.14063 -0.00291 0.00051 3.13507 -3.12120 0.01336 0.00363 3.14025 -3.14011 -0.00349 -0.00559 3.14097 3.12801 -0.00861 -0.00322 -3.14009 3.14032 0.00346 0.00609 -3.14024 -3.12844 0.00842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000998 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.673026e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 8 4 9 5 6 5 7 10 11 12 13 20 21 22 23 24 25 14 26 15 27 16 28 17 29 18 30 18 31 19 32 19 33 34 35 1.3611 1.3705 1.461 1.3687 1.4606 1.4052 1.4771 1.4067 1.4773 1.4022 1.4032 1.4024 1.403 1.0902 1.085 1.091 1.0895 1.0855 1.091 1.3932 1.0837 1.3937 1.0841 1.393 1.0837 1.3938 1.084 1.3958 1.0843 1.3953 1.0843 1.396 1.0843 1.3951 1.0842 1.0842 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 5 2 2 5 3 3 3 10 4 4 12 1 1 1 20 20 21 2 2 2 23 23 24 6 6 14 6 6 15 7 7 16 7 7 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 8 4 9 9 5 6 6 5 7 7 4 10 11 11 12 13 13 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 18 31 31 19 32 32 19 33 33 15 34 34 17 35 35 107.4745 120.651 130.9423 107.5958 120.9901 131.3259 111.438 120.9617 127.5501 111.403 121.0951 127.4602 102.0792 119.3232 121.8401 118.7817 119.1859 121.9728 118.7881 110.5262 108.0299 110.2299 109.3323 109.9325 108.7429 110.2454 107.9279 110.6824 108.4996 109.8805 109.5521 120.5944 119.2262 120.1787 120.5427 119.8185 119.6288 120.5986 119.2237 120.1769 120.5296 119.8575 119.6031 120.2144 119.6957 120.0898 120.2336 119.6382 120.1266 120.2071 119.6976 120.0952 120.2415 119.6317 120.1256 119.6293 120.198 120.1721 119.6311 120.1919 120.1765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 8 2 2 8 8 2 2 2 3 3 3 1 1 9 9 1 1 1 4 4 4 1 6 1 1 5 5 2 7 2 2 5 5 3 3 11 11 3 3 10 10 4 4 13 13 4 4 12 12 6 6 26 26 6 6 27 27 7 7 28 28 7 7 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 2 3 3 3 3 8 8 8 8 8 8 4 4 4 4 9 9 9 9 9 9 5 5 6 6 6 6 5 5 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 4 9 4 9 5 6 5 6 20 21 22 20 21 22 5 7 5 7 23 24 25 23 24 25 4 4 10 11 10 11 3 3 12 13 12 13 14 26 14 26 15 27 15 27 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 19 32 19 32 19 33 19 33 15 34 15 34 14 34 14 34 17 35 17 35 16 35 16 0.623 -176.3293 170.7296 -6.2227 -0.0345 -177.6447 -168.7501 13.6398 64.1893 -176.2325 -57.5417 -128.3413 -8.7631 109.9277 -1.0073 176.8104 175.5132 -6.6691 51.2572 169.602 -70.5228 -124.8733 -6.5284 113.3467 -0.5386 176.8764 -133.723 49.0079 49.0832 -128.1859 0.9358 -176.7099 133.3807 -49.3055 -49.1792 128.1346 -178.0584 2.2511 -0.7053 179.6043 177.8756 -0.9692 0.5921 -178.2527 178.1275 -2.1743 0.7274 -179.5743 -177.8869 0.9701 -0.5627 178.2942 0.3109 -179.5666 179.9983 0.1209 -0.0841 -179.629 178.7629 -0.782 -0.3592 179.5294 179.9455 -0.166 0.0293 179.6263 -178.8305 0.7665 0.2079 179.923 -179.9151 -0.2 -0.3205 179.9643 179.2221 -0.4931 -0.185 -179.9138 179.9269 0.1981 0.3489 -179.9222 -179.2461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0308160442 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 0 232.19529999999992 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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= 530 530 530 530 530 MxSgAt= 35 MxSgA2= 35. 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= 514 RedAO= T EigKep= 1.23D-06 NBF= 514 NBsUse= 512 1.00D-06 EigRej= 3.83D-07 NBFU= 512 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= 530 530 530 530 530 MxSgAt= 35 MxSgA2= 35. 1 3.19159433e-03 4.32527331e+00 -9.01306303e-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 7 7 6 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 0.010667707 -0.005705942 -0.001502248 -0.010604650 -0.005600229 -0.001885004 0.010157570 0.007522607 0.001237089 -0.010195826 0.007533192 0.000766471 0.000004227 0.006218085 0.000790104 -0.001754116 -0.000385921 -0.000033667 0.001715060 -0.000400387 0.000104299 0.005591872 -0.007415546 0.000591708 -0.005564357 -0.007354807 0.000245002 -0.002340850 0.002177889 0.004780306 -0.000642211 -0.003262951 -0.004641415 0.002105053 0.002210143 0.004864893 0.000901022 -0.003300090 -0.004698860 0.001552541 0.003128099 0.003668544 0.003002892 -0.001561031 -0.003715454 -0.001736423 0.003137079 0.003674043 -0.002887593 -0.001572271 -0.003796734 0.005185971 0.001522069 0.000393563 -0.005164147 0.001534028 0.000084276 -0.000961864 -0.000194605 -0.001843107 0.000792825 0.001025952 0.000279310 -0.001407594 -0.000462011 0.001010291 0.001380385 -0.000530174 0.001044997 -0.000831054 0.001045933 0.000268107 0.001001388 -0.000163787 -0.001813568 -0.000545281 -0.000032653 0.000383836 -0.000588086 -0.000440089 -0.000327930 0.000543115 -0.000051638 0.000383803 0.000634205 -0.000427639 -0.000261925 0.000542710 0.000920424 0.001090806 0.001008624 -0.000419788 -0.001108307 -0.000582604 0.000933340 0.001077560 -0.000972779 -0.000416290 -0.001132306 0.001478061 0.000391639 0.000039045 -0.001485793 0.000397372 -0.000017528 0.010667707 0.003330194 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -767.090456477894 -767.090460264535 -0.000003786641 -767.090460205848 0.000000058687 -767.090460336050 -0.000000130201 -767.090460337561 -0.000000001511 -767.090460338158 -0.000000000597 -767.090460338226 -0.000000000068 -767.090460338220 0.000000000006 -767.090460338247 -0.000000000028 -767.090460338 9 7.635759682688e+02 -4.362343928472e+03 1.540983517242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414999212 LenY= 1414714590 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) PT104209.700S 2024-09-17T04:20:59.000 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 N N C 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 0.188218 0.183070 0.644555 0.650492 -2.704528 1.201111 1.200646 -0.363256 -0.360328 -0.536946 -0.345312 -0.537611 -0.341954 -0.367707 -0.283718 -0.368886 -0.284522 -0.225748 -0.226017 0.215480 0.204790 0.201315 0.200771 0.204733 0.215761 0.159373 0.167790 0.159536 0.167888 0.163221 0.163641 0.163176 0.163636 0.163672 0.163661 -0.00000 -14.40844 -14.40790 -10.21413 -10.21351 -10.20976 -10.20963 -10.19237 -10.19222 -10.17890 -10.17881 -10.17746 -10.17741 -10.17713 -10.17710 -10.17670 -10.17667 -10.17623 -10.17620 -10.11836 -1.08301 -0.89225 -0.86655 -0.85658 -0.81943 -0.76720 -0.76446 -0.75152 -0.75135 -0.70120 -0.70105 -0.62914 -0.61899 -0.61171 -0.60845 -0.58859 -0.55514 -0.53892 -0.51020 -0.50573 -0.50511 -0.47169 -0.46928 -0.45765 -0.45544 -0.44300 -0.43390 -0.43096 -0.42422 -0.42392 -0.41633 -0.41528 -0.39569 -0.39097 -0.37403 -0.37254 -0.35644 -0.34929 -0.34693 -0.34348 -0.28721 -0.27685 -0.26258 -0.26217 -0.24064 -0.23123 -0.20812 -0.04641 -0.02696 -0.01966 -0.01883 0.00435 0.01234 0.01335 0.01984 0.02787 0.03327 0.03379 0.04024 0.04084 0.04768 0.05068 0.05185 0.05739 0.05875 0.06524 0.06728 0.07564 0.07652 0.08385 0.08463 0.08677 0.09322 0.09478 0.10450 0.10739 0.10913 0.11397 0.11816 0.11877 0.12344 0.12777 0.13014 0.13124 0.13688 0.13983 0.14449 0.14656 0.14855 0.15511 0.15703 0.16340 0.16511 0.16804 0.16888 0.17627 0.17907 0.17936 0.18303 0.18382 0.19128 0.19172 0.19367 0.20001 0.20251 0.20671 0.20728 0.20953 0.20992 0.21193 0.21482 0.21607 0.21959 0.22360 0.22603 0.23191 0.23523 0.23768 0.24138 0.24288 0.25000 0.25223 0.25410 0.25636 0.25819 0.26245 0.26381 0.26697 0.26736 0.27382 0.27639 0.28111 0.28440 0.29065 0.29190 0.29893 0.30559 0.30705 0.30991 0.31649 0.32323 0.32603 0.32935 0.33123 0.33239 0.33640 0.34935 0.35293 0.35811 0.36030 0.36797 0.38013 0.38938 0.39647 0.39921 0.40773 0.41432 0.41702 0.43678 0.45338 0.45458 0.47059 0.48175 0.48564 0.50317 0.50549 0.51823 0.52318 0.53422 0.53588 0.53791 0.54245 0.54869 0.55154 0.55725 0.55888 0.55911 0.55966 0.57404 0.57776 0.58101 0.58430 0.59069 0.59239 0.60860 0.61875 0.62423 0.63621 0.63956 0.64432 0.64686 0.64966 0.66180 0.66302 0.67487 0.67741 0.68165 0.68476 0.69260 0.69644 0.70228 0.70434 0.70860 0.71067 0.71618 0.71818 0.72183 0.73349 0.73533 0.74023 0.74347 0.75567 0.76149 0.76760 0.77583 0.77834 0.78550 0.78923 0.79715 0.81998 0.82461 0.82999 0.83549 0.83827 0.84758 0.85157 0.85432 0.86086 0.86544 0.86933 0.87851 0.88356 0.89357 0.89462 0.91384 0.93163 0.93860 0.94337 0.96136 0.96612 0.96998 0.98458 1.00622 1.00802 1.02216 1.02737 1.03044 1.03749 1.04982 1.05758 1.06177 1.07198 1.08846 1.09219 1.09537 1.10582 1.11390 1.12832 1.14197 1.14711 1.15480 1.16242 1.18015 1.19851 1.21859 1.25311 1.27621 1.29979 1.31758 1.32882 1.33249 1.38470 1.39565 1.42252 1.44997 1.45682 1.46524 1.47801 1.48908 1.49414 1.49947 1.51018 1.51422 1.52036 1.53431 1.53731 1.54607 1.55557 1.55689 1.55913 1.56743 1.57468 1.57886 1.58163 1.58795 1.59841 1.60918 1.61973 1.62120 1.64815 1.66023 1.66338 1.66748 1.67252 1.68147 1.68607 1.68851 1.70563 1.70865 1.73468 1.74044 1.75085 1.75445 1.76662 1.77638 1.78210 1.80052 1.80468 1.82258 1.82605 1.83744 1.85394 1.87049 1.88272 1.88826 1.88975 1.91915 1.93003 1.93463 1.93598 1.93828 1.95052 1.95712 1.95790 1.96529 1.97236 1.98390 1.98930 1.99527 1.99851 2.00331 2.02847 2.03752 2.04343 2.05826 2.06061 2.07813 2.08450 2.09215 2.09915 2.10509 2.12609 2.13861 2.15485 2.17483 2.21395 2.22034 2.25453 2.27475 2.29538 2.32968 2.35288 2.36051 2.37296 2.39541 2.40262 2.40549 2.41279 2.41750 2.42417 2.44742 2.44992 2.47040 2.47404 2.47750 2.48736 2.50180 2.53790 2.55367 2.57966 2.58267 2.59776 2.61941 2.63037 2.64117 2.64416 2.65033 2.65836 2.67749 2.68464 2.68690 2.68936 2.70245 2.70751 2.71257 2.73499 2.73646 2.75707 2.75922 2.76738 2.77199 2.78147 2.78869 2.80224 2.80557 2.81164 2.82072 2.82295 2.82647 2.85760 2.86264 2.86756 2.87129 2.88736 2.89828 2.92312 2.92492 2.93419 2.94073 2.95781 2.97171 3.01837 3.05141 3.05765 3.07380 3.07492 3.08651 3.09834 3.12538 3.19002 3.20876 3.21444 3.23885 3.35152 3.36042 3.37251 3.37643 3.39637 3.41640 3.46772 3.49319 3.51461 3.53106 3.54355 3.57142 3.61595 3.63032 3.63593 3.73280 3.73485 3.75720 3.79361 3.80830 3.85897 3.88640 3.89269 3.99142 3.99745 4.02630 4.03597 4.06516 4.08899 4.14765 4.15104 4.16268 4.16880 4.21676 4.33908 4.49116 4.84550 4.84584 4.87670 5.11425 5.37357 23.56678 23.68844 23.76303 23.93016 23.93627 23.95556 23.95587 23.95781 23.96329 24.00208 24.05622 24.07854 24.09500 24.09921 24.11603 24.19045 24.19176 35.48885 35.53973 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 N N C 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 0.197896 0.168987 0.556804 0.585718 -2.478471 1.112133 1.098503 -0.367565 -0.348624 -0.507238 -0.379453 -0.450267 -0.357450 -0.343178 -0.287941 -0.352992 -0.318356 -0.216221 -0.208984 0.209876 0.203412 0.208122 0.200507 0.204918 0.219097 0.159721 0.168243 0.160176 0.167334 0.165751 0.165909 0.165828 0.165903 0.165916 0.165983 -0.00000 -1.59563923e-02 4.33206687e+00 -9.45073835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0406 11.0110 -2.4021 11.2701 -88.0737 -99.1283 -112.0166 -0.0976 -0.2057 5.3030 11.6658 0.6113 -12.2771 -0.0976 -0.2057 5.3030 -0.2672 78.0760 -9.3513 -0.5186 -6.8606 24.2195 0.2349 20.9942 -26.3119 -0.6024 -6356.0678 -1267.2858 -426.5283 0.1607 1.1636 -1.3883 20.8552 -1.1339 5.9251 -1319.2929 -1295.5694 -271.9651 113.7460 -1.3643 0.5265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -767.0904603 6.913E-9 4.247E-6 8.6595302,-3.2224224,-5.4371078,-0.1244574,0.4736169,6.1024522 C01 [X(C17H16N2)] -0.0070198 -4.3929681 -0.6016682 0.000006436 -0.000004488 -0.000016633 -0.000005203 0.000005914 0.000009645 0.000007354 0.000014718 0.000007354 -0.000002882 0.000000406 0.000000393 -0.000000576 -0.000007111 -0.000000060 -0.000006841 -0.000006285 -0.000004513 -0.000000882 0.000001705 0.000002799 -0.000000670 -0.000005463 0.000001708 -0.000003072 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-0.000003977 232.19529999999992 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nN0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6838,-1.3256,-.1638;-.6772,-1.3258,-.1817;1.0922,-.0382,.0688;-1.0938,-.0387,.0256;-.0032,.831,.207;2.5273,.3105,.0964;-2.5281,.3135,-.0065;1.4287,-2.5824,-.1565;-1.4272,-2.5703,-.3298;3.0187,1.1145,1.1348;3.4069,-.0933,-.9196;-3.0573,1.1195,1.0119;-3.3685,-.0882,-1.0557;4.3593,1.4928,1.1649;4.747,.288,-.8891;-4.3967,1.5015,.99;-4.7076,.2979,-1.0778;5.2287,1.0792,.1543;-5.2273,1.0905,-.054;1.2534,-3.1361,-1.0791;2.4846,-2.3465,-.0743;1.1371,-3.1888,.7023;-1.0824,-3.3069,.3952;-2.4728,-2.3559,-.1322;-1.3205,-2.9666,-1.3407;2.3442,1.4359,1.9197;3.0385,-.6914,-1.7454;-2.4128,1.4396,1.8221;-2.9708,-.6882,-1.8662;4.7254,2.109,1.9786;5.4125,-.0273,-1.685;-4.7925,2.1187,1.7889;-5.3425,-.0158,-1.8988;6.2716,1.3749,.1773;-6.2694,1.3891,-.0715; Gaussian 16 GINC-HAMILTON30 ALCAMI Optimization difenzoquat CONF2 water EM64L-G16RevC.01 99 C1[X(C17H16N2)] 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 0 232.19529999999992 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nN0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6838,-1.3256,-.1638;-.6772,-1.3258,-.1817;1.0922,-.0382,.0688;-1.0938,-.0387,.0256;-.0032,.831,.207;2.5272,.3105,.0964;-2.5281,.3135,-.0065;1.4287,-2.5824,-.1565;-1.4272,-2.5703,-.3298;3.0187,1.1145,1.1348;3.4069,-.0933,-.9196;-3.0573,1.1195,1.0119;-3.3685,-.0882,-1.0557;4.3593,1.4928,1.1649;4.747,.288,-.8891;-4.3967,1.5015,.99;-4.7076,.2979,-1.0778;5.2287,1.0793,.1543;-5.2273,1.0905,-.054;1.2534,-3.1361,-1.0791;2.4846,-2.3465,-.0743;1.1371,-3.1888,.7023;-1.0824,-3.3069,.3952;-2.4728,-2.3559,-.1322;-1.3205,-2.9666,-1.3407;2.3442,1.4359,1.9197;3.0385,-.6914,-1.7454;-2.4128,1.4396,1.8221;-2.9708,-.6882,-1.8662;4.7254,2.109,1.9786;5.4125,-.0273,-1.685;-4.7925,2.1187,1.7889;-5.3425,-.0158,-1.8988;6.2716,1.3749,.1773;-6.2694,1.3891,-.0715; Optimization difenzoquat CONF2 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 14 14 12 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 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 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 2 2 0 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 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 1 1 2 2 3 3 4 4 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 8 4 9 5 6 5 7 10 11 12 13 20 21 22 23 24 25 14 26 15 27 16 28 17 29 18 30 18 31 19 32 19 33 34 35 1.3611 1.3705 1.461 1.3687 1.4606 1.4052 1.4771 1.4067 1.4773 1.4022 1.4032 1.4024 1.403 1.0902 1.085 1.091 1.0895 1.0855 1.091 1.3932 1.0837 1.3937 1.0841 1.393 1.0837 1.3938 1.084 1.3958 1.0843 1.3953 1.0843 1.396 1.0843 1.3951 1.0842 1.0842 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 1 5 2 2 5 3 3 3 10 4 4 12 1 1 1 20 20 21 2 2 2 23 23 24 6 6 14 6 6 15 7 7 16 7 7 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 8 4 9 9 5 6 6 5 7 7 4 10 11 11 12 13 13 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 18 31 31 19 32 32 19 33 33 15 34 34 17 35 35 107.4745 120.651 130.9423 107.5958 120.9901 131.3259 111.438 120.9617 127.5501 111.403 121.0951 127.4602 102.0792 119.3232 121.8401 118.7817 119.1859 121.9728 118.7881 110.5262 108.0299 110.2299 109.3323 109.9325 108.7429 110.2454 107.9279 110.6824 108.4996 109.8805 109.5521 120.5944 119.2262 120.1787 120.5427 119.8185 119.6288 120.5986 119.2237 120.1769 120.5296 119.8575 119.6031 120.2144 119.6957 120.0898 120.2336 119.6382 120.1266 120.2071 119.6976 120.0952 120.2415 119.6317 120.1256 119.6293 120.198 120.1721 119.6311 120.1919 120.1765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 8 8 2 2 8 8 2 2 2 3 3 3 1 1 9 9 1 1 1 4 4 4 1 6 1 1 5 5 2 7 2 2 5 5 3 3 11 11 3 3 10 10 4 4 13 13 4 4 12 12 6 6 26 26 6 6 27 27 7 7 28 28 7 7 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 2 3 3 3 3 8 8 8 8 8 8 4 4 4 4 9 9 9 9 9 9 5 5 6 6 6 6 5 5 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 9 4 9 5 6 5 6 20 21 22 20 21 22 5 7 5 7 23 24 25 23 24 25 4 4 10 11 10 11 3 3 12 13 12 13 14 26 14 26 15 27 15 27 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 19 32 19 32 19 33 19 33 15 34 15 34 14 34 14 34 17 35 17 35 16 35 16 35 0.623 -176.3293 170.7296 -6.2227 -0.0345 -177.6447 -168.7501 13.6398 64.1893 -176.2325 -57.5417 -128.3413 -8.7631 109.9277 -1.0073 176.8104 175.5132 -6.6691 51.2572 169.602 -70.5228 -124.8733 -6.5284 113.3467 -0.5386 176.8764 -133.723 49.0079 49.0832 -128.1859 0.9358 -176.7099 133.3807 -49.3055 -49.1792 128.1346 -178.0584 2.2511 -0.7053 179.6043 177.8756 -0.9692 0.5921 -178.2527 178.1275 -2.1743 0.7274 -179.5743 -177.8869 0.9701 -0.5627 178.2942 0.3109 -179.5666 179.9983 0.1209 -0.0841 -179.629 178.7629 -0.782 -0.3592 179.5294 179.9455 -0.166 0.0293 179.6263 -178.8305 0.7665 0.2079 179.923 -179.9151 -0.2 -0.3205 179.9643 179.2221 -0.4931 -0.185 -179.9138 179.9269 0.1981 0.3489 -179.9222 -179.2461 0.4827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00149 0.00251 0.00528 0.00940 0.01180 0.01553 0.01601 0.01737 0.01745 0.01779 0.01797 0.01923 0.02121 0.02257 0.02291 0.02412 0.02426 0.02549 0.02581 0.02643 0.02651 0.02855 0.02859 0.02888 0.02890 0.03506 0.04592 0.05892 0.05923 0.05947 0.06082 0.10718 0.10719 0.11344 0.11347 0.11909 0.11918 0.12137 0.12138 0.12664 0.12694 0.12709 0.12946 0.14752 0.16938 0.17388 0.17641 0.18093 0.18174 0.18385 0.19282 0.19296 0.19326 0.19347 0.19364 0.19417 0.19758 0.21586 0.22175 0.25344 0.28137 0.28417 0.30509 0.30676 0.31438 0.33033 0.33818 0.33918 0.34169 0.34746 0.35220 0.35467 0.35486 0.35567 0.35629 0.35719 0.35723 0.35749 0.35785 0.35806 0.35924 0.35956 0.36458 0.39122 0.40120 0.40714 0.40765 0.40933 0.41696 0.45131 0.45660 0.45926 0.45959 0.46040 0.48232 0.49764 0.49964 0.50990 Angle between quadratic step and forces= 66.05 degrees. 1 2 0.00115051 0.00000057 0.00000040 0.00000003 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 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 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 2.57212 2.58987 2.76089 2.58638 2.76021 2.65541 2.79128 2.65820 2.79161 2.64981 2.65175 2.65017 2.65138 2.06026 2.05034 2.06169 2.05886 2.05133 2.06164 2.63280 2.04783 2.63365 2.04868 2.63240 2.04785 2.63398 2.04841 2.63776 2.04903 2.63671 2.04895 2.63801 2.04904 2.63644 2.04893 2.04875 2.04875 1.87578 2.10576 2.28537 1.87790 2.11168 2.29207 1.94496 2.11118 2.22617 1.94435 2.11351 2.22460 1.78162 2.08258 2.12651 2.07313 2.08019 2.12883 2.07324 1.92905 1.88548 1.92387 1.90821 1.91868 1.89792 1.92414 1.88370 1.93177 1.89367 1.91778 1.91205 2.10477 2.08089 2.09751 2.10387 2.09123 2.08792 2.10484 2.08085 2.09748 2.10364 2.09191 2.08747 2.09814 2.08908 2.09596 2.09847 2.08808 2.09661 2.09801 2.08912 2.09606 2.09861 2.08797 2.09659 2.08793 2.09785 2.09740 2.08796 2.09774 2.09748 0.01087 -3.07753 2.97979 -0.10861 -0.00060 -3.10048 -2.94524 0.23806 1.12032 -3.07584 -1.00429 -2.23998 -0.15295 1.91860 -0.01758 3.08592 3.06328 -0.11640 0.89461 2.96011 -1.23085 -2.17945 -0.11394 1.97827 -0.00940 3.08708 -2.33391 0.85535 0.85666 -2.23727 0.01633 -3.08417 2.32793 -0.86054 -0.85834 2.23637 -3.10771 0.03929 -0.01231 3.13469 3.10451 -0.01692 0.01033 -3.11110 3.10891 -0.03795 0.01270 -3.13416 -3.10471 0.01693 -0.00982 3.11182 0.00543 -3.13403 3.14156 0.00211 -0.00147 -3.13512 3.12000 -0.01365 -0.00627 3.13338 3.14064 -0.00290 0.00051 3.13507 -3.12118 0.01338 0.00363 3.14025 -3.14011 -0.00349 -0.00559 3.14097 3.12802 -0.00861 -0.00323 -3.14009 3.14032 0.00346 0.00609 -3.14024 -3.12843 0.00843 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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2.63365 2.04867 2.63241 2.04785 2.63397 2.04841 2.63777 2.04903 2.63669 2.04895 2.63800 2.04903 2.63644 2.04892 2.04875 2.04875 1.87576 2.10572 2.28528 1.87792 2.11169 2.29210 1.94495 2.11117 2.22619 1.94435 2.11353 2.22458 1.78163 2.08258 2.12654 2.07310 2.08017 2.12883 2.07326 1.92911 1.88544 1.92384 1.90827 1.91872 1.89782 1.92421 1.88368 1.93171 1.89366 1.91777 1.91208 2.10479 2.08087 2.09752 2.10388 2.09126 2.08787 2.10484 2.08085 2.09748 2.10363 2.09189 2.08750 2.09814 2.08909 2.09595 2.09848 2.08806 2.09661 2.09801 2.08912 2.09606 2.09861 2.08798 2.09658 2.08791 2.09785 2.09741 2.08796 2.09774 2.09747 0.01091 -3.07849 2.97899 -0.11041 -0.00062 -3.10032 -2.94431 0.23918 1.12203 -3.07403 -1.00264 -2.23933 -0.15220 1.91918 -0.01763 3.08596 3.06437 -0.11522 0.89565 2.96116 -1.22981 -2.17968 -0.11416 1.97805 -0.00941 3.08687 -2.33501 0.85430 0.85578 -2.23809 0.01637 -3.08423 2.32704 -0.86144 -0.85914 2.23557 -3.10765 0.03936 -0.01231 3.13470 3.10446 -0.01691 0.01034 -3.11103 3.10893 -0.03793 0.01272 -3.13414 -3.10472 0.01695 -0.00984 3.11183 0.00543 -3.13403 3.14155 0.00209 -0.00148 -3.13511 3.11993 -0.01370 -0.00629 3.13336 3.14063 -0.00291 0.00050 3.13508 -3.12122 0.01336 0.00363 3.14024 -3.14011 -0.00349 -0.00558 3.14098 3.12801 -0.00861 -0.00324 -3.14009 3.14031 0.00346 0.00611 -3.14023 -3.12843 0.00842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.005231 0.001151 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.889126e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 514 A 514 812 533 66 66 1290.7152185048 35 35 35 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 -0.0308444087 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.361109 0.000000 1.370500 2.202539 0.000000 2.202755 1.368653 2.186436 0.000000 2.293589 2.292822 1.405183 1.406660 0.000000 2.478497 3.608757 1.477082 3.638548 2.585778 0.000000 3.609441 2.478692 3.638146 1.477257 2.586253 5.056423 0.000000 1.461000 2.452494 2.576237 3.587093 3.719427 3.104820 4.905680 0.000000 2.456296 1.460640 3.594158 2.578152 3.726286 4.911105 3.103704 2.861254 0.000000 3.618331 4.620368 2.485290 4.412849 3.173835 1.402219 5.719423 4.226427 5.957320 0.000000 3.083007 4.329310 2.517498 4.599199 3.708407 1.403248 6.018617 3.269715 5.463704 2.414556 0.000000 4.621365 3.615128 4.410019 2.483860 3.171566 5.716647 1.402408 5.932469 4.251151 6.077310 6.854759 0.000000 4.329912 3.088485 4.600537 2.519098 3.710093 6.020489 1.403049 5.481189 3.233643 6.858702 6.776766 2.414627 0.000000 4.818514 5.926518 3.770853 5.777508 4.515149 2.428142 7.085130 5.190558 7.226834 1.393219 2.787145 7.427551 8.194467 0.000000 4.431659 5.703209 3.792330 5.921031 4.905172 2.428801 7.328533 4.448293 6.826742 2.786791 1.393668 8.075449 8.125946 2.412662 0.000000 5.927567 4.816807 5.774757 3.769826 4.512863 7.082274 2.428173 7.206202 5.209599 7.426986 8.190646 1.393006 2.787357 8.757751 9.413381 0.000000 5.704285 4.436632 5.921623 3.793451 4.905780 7.329551 2.428619 6.841052 4.421200 8.078316 8.125487 2.786629 1.393841 9.416269 9.456534 2.412674 0.000000 5.151796 6.385679 4.285688 6.421918 5.238086 2.809337 7.796237 5.286261 7.606306 2.418005 2.418142 8.330429 8.760131 1.395845 1.395284 9.670917 10.042919 0.000000 6.386821 5.153505 6.420720 4.285715 5.237103 7.795168 2.809225 7.602912 5.283795 8.331371 8.757891 2.417846 2.418263 9.672156 10.041370 1.395976 1.395142 10.458171 0.000000 2.107170 2.794603 3.307671 4.040295 4.355599 3.857976 5.229750 1.090242 2.840298 5.107410 3.731159 6.408193 5.536445 6.009120 4.895550 7.596902 6.879388 5.924039 7.804799 0.000000 2.071955 3.324185 2.699530 4.259247 4.045353 2.662875 5.675173 1.084995 3.926538 3.704836 2.577218 6.626153 6.349955 4.448684 3.566996 7.955680 7.728375 4.395296 8.443180 1.774552 0.000000 2.104077 2.746681 3.213976 3.919027 4.207706 3.813802 5.118868 1.091000 2.832644 4.716559 4.167070 6.020885 5.745039 5.702114 5.258562 7.259894 7.034709 5.937850 7.706568 1.786031 1.768675 0.000000 2.712442 2.102819 3.939486 3.289093 4.280461 5.119044 3.919006 2.671137 1.089503 6.075773 5.675320 4.886068 4.206100 7.296692 6.968140 5.870232 5.320344 7.689400 6.059636 2.767417 3.723719 2.243807 0.000000 3.320670 2.070737 4.256909 2.701117 4.046028 5.671222 2.672880 3.908230 1.085519 6.618609 6.349031 3.705223 2.607175 7.948118 7.725890 4.454223 3.595918 8.437800 4.412556 3.923041 4.957772 3.797662 1.765188 0.000000 2.845194 2.109341 4.047590 3.238931 4.307231 5.254503 3.741289 3.018000 1.090975 6.450745 5.548070 5.024645 3.544070 7.643570 6.900091 5.904149 4.711494 7.841967 5.777409 2.592704 4.057955 3.203649 1.784838 1.777990 0.000000 3.837158 4.601249 2.677011 4.193107 2.968092 2.150441 5.358142 4.614703 5.944242 1.083663 3.395498 5.486435 6.619011 2.152513 3.870450 6.805098 7.746524 3.400625 7.832210 5.575497 4.278120 4.932241 6.046484 6.464650 6.591052 0.000000 2.906598 4.080897 2.739706 4.542929 3.921895 2.158086 5.917838 2.948248 5.047479 3.399569 1.084114 6.931147 6.472170 3.871063 2.147446 8.220314 7.837514 3.397237 8.623205 3.099575 2.416410 3.980437 5.329610 5.978936 4.933684 4.294200 0.000000 4.602066 3.830769 4.188403 2.674401 2.963942 5.353184 2.150596 5.903276 4.656354 5.484456 6.613254 1.083677 3.395510 6.804040 7.742037 2.152314 3.870301 7.829686 3.400521 6.541791 6.474184 5.939535 5.131791 4.269475 5.532676 4.757989 6.854497 0.000000 4.081745 2.916261 4.546920 2.742917 3.925902 5.922630 2.158205 5.085970 2.878430 6.937580 6.474928 3.399782 1.083971 8.226425 7.840422 3.871143 2.147209 8.627785 3.397005 4.945241 5.976792 5.452103 3.941718 2.456761 2.861903 6.862505 6.010491 4.294444 0.000000 5.720164 6.756601 4.632231 6.503022 5.208722 3.407160 7.731566 6.118459 8.067158 2.147909 3.871435 7.904656 8.918808 1.084300 3.397054 9.195590 10.079810 2.154463 10.209058 6.993950 5.393229 6.524643 8.097472 8.729500 8.563365 2.475135 4.955350 7.171135 9.046377 0.000000 5.134178 6.405426 4.662674 6.727379 5.800472 3.407603 8.123206 4.973438 7.421921 3.870996 2.147664 8.962447 8.803699 3.397318 1.084257 10.281682 10.143510 2.154314 10.821964 5.227791 4.067627 5.828623 7.567428 8.367276 7.354650 4.954643 2.465853 8.699731 8.411223 4.296189 0.000000 6.757650 5.716909 6.499248 4.630706 5.205545 7.727375 3.407222 8.036683 6.148206 7.902618 8.913948 2.147740 3.871651 9.194311 10.075951 1.084303 3.397077 10.206724 2.154641 8.508272 8.738705 8.031838 6.718912 5.393751 6.907110 7.170489 9.039433 2.474934 4.955436 9.519728 10.991521 0.000000 6.406468 5.141010 6.728866 4.664255 5.801724 8.125305 3.407383 7.448050 4.931224 8.966106 8.804376 3.870823 2.147740 10.285277 10.144480 3.397329 1.084245 10.824329 2.154165 7.342638 8.368086 7.669432 5.851694 4.102677 5.019476 8.704856 8.409585 4.954482 2.465419 10.995947 10.757116 4.296220 0.000000 6.215460 7.463731 5.369774 7.501322 6.298347 3.893489 8.865374 6.262955 8.665637 3.400796 3.400773 9.369624 9.828121 2.155488 2.154708 10.699958 11.103062 1.084153 11.504749 6.863662 5.315383 6.889503 8.720503 9.512029 8.876489 4.296922 4.291739 8.838942 9.687792 2.484787 2.484393 11.205507 11.879867 0.000000 7.464963 6.217378 7.500014 5.369797 6.297187 8.864125 3.893376 8.662672 6.260238 9.370187 9.825861 3.400594 3.400920 10.700849 11.101454 2.155540 2.154627 11.504545 1.084152 8.836591 9.517741 8.741475 7.012512 5.333141 6.713726 8.840927 9.683333 4.296768 4.291468 11.207406 11.877515 2.484907 2.484300 12.543448 0.000000 C17H16N2 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 0 232.19529999999992 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nN0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6812,1.279,-.2891;-.6799,1.2765,-.2998;1.0933,-.0073,-.0567;-1.0931,-.0062,-.0605;.0003,-.8781,.0901;2.5283,-.335,.0663;-2.5281,-.3352,.0616;1.4272,2.4615,-.7128;-1.4318,2.4912,-.6037;3.041,-1.4436,-.6224;3.3865,.3991,.8992;-3.0363,-1.4454,-.6282;-3.3902,.3972,.8916;4.3816,-1.8006,-.4934;4.7267,.0392,1.0288;-4.3762,-1.8053,-.5035;-4.7299,.0335,1.0179;5.2298,-1.0593,.3308;-5.2284,-1.066,.3186;1.2328,3.2974,-.0404;2.4844,2.2186,-.6875;1.1544,2.734,-1.7334;-1.071,2.936,-1.5305;-2.4732,2.2151,-.7367;-1.3462,3.2114,.2113;2.3831,-2.0195,-1.2625;3.0012,1.2421,1.4615;-2.3749,-2.0203,-1.2658;-3.0093,1.2417,1.4543;4.7643,-2.6564,-1.0382;5.3753,.6131,1.6811;-4.7554,-2.662,-1.0494;-5.3818,.6061,1.6681;6.2726,-1.338,.4319;-6.2709,-1.3471,.4166; 0.9382239 0.1856024 0.1648095 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= 514 RedAO= T EigKep= 1.23D-06 NBF= 514 NBsUse= 512 1.00D-06 EigRej= 3.83D-07 NBFU= 512 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= 530 530 530 530 530 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -767.090460338257 -767.090460338 1 7.635759683643e+02 -4.362343929582e+03 1.540983518256e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414999212 LenY= 1414714590 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10844 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= 790000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.94D-14 1.00D-09 XBig12= 3.78D+02 1.14D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.94D-14 1.00D-09 XBig12= 5.02D+01 1.46D+00. 105 vectors produced by pass 2 Test12= 2.94D-14 1.00D-09 XBig12= 3.74D-01 5.06D-02. 105 vectors produced by pass 3 Test12= 2.94D-14 1.00D-09 XBig12= 1.57D-03 5.40D-03. 105 vectors produced by pass 4 Test12= 2.94D-14 1.00D-09 XBig12= 3.39D-06 1.98D-04. 99 vectors produced by pass 5 Test12= 2.94D-14 1.00D-09 XBig12= 5.82D-09 7.34D-06. 35 vectors produced by pass 6 Test12= 2.94D-14 1.00D-09 XBig12= 7.35D-12 2.35D-07. 4 vectors produced by pass 7 Test12= 2.94D-14 1.00D-09 XBig12= 9.58D-15 9.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-14 Solved reduced A of dimension 663 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 336.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 440.939 -0.135 329.796 -0.405 36.854 237.478 436.695 0.041 346.086 -0.130 47.511 252.504 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48693.600S 2024-09-17T06:02:53.000 -14.40844 -14.40790 -10.21413 -10.21351 -10.20976 -10.20963 -10.19237 -10.19222 -10.17890 -10.17881 -10.17746 -10.17741 -10.17713 -10.17710 -10.17670 -10.17667 -10.17623 -10.17620 -10.11836 -1.08301 -0.89225 -0.86655 -0.85658 -0.81943 -0.76720 -0.76446 -0.75152 -0.75135 -0.70120 -0.70105 -0.62914 -0.61899 -0.61171 -0.60845 -0.58859 -0.55514 -0.53892 -0.51020 -0.50573 -0.50511 -0.47169 -0.46928 -0.45765 -0.45544 -0.44300 -0.43390 -0.43096 -0.42422 -0.42392 -0.41633 -0.41528 -0.39569 -0.39097 -0.37403 -0.37254 -0.35644 -0.34929 -0.34693 -0.34348 -0.28721 -0.27685 -0.26258 -0.26217 -0.24064 -0.23123 -0.20812 -0.04641 -0.02696 -0.01966 -0.01883 0.00435 0.01234 0.01335 0.01984 0.02787 0.03327 0.03379 0.04024 0.04084 0.04768 0.05068 0.05185 0.05739 0.05875 0.06524 0.06728 0.07564 0.07652 0.08385 0.08463 0.08677 0.09322 0.09478 0.10450 0.10739 0.10913 0.11397 0.11816 0.11877 0.12344 0.12777 0.13014 0.13124 0.13688 0.13983 0.14449 0.14656 0.14855 0.15511 0.15703 0.16340 0.16511 0.16804 0.16888 0.17627 0.17907 0.17936 0.18303 0.18382 0.19128 0.19172 0.19367 0.20001 0.20251 0.20671 0.20728 0.20953 0.20992 0.21193 0.21482 0.21607 0.21959 0.22360 0.22603 0.23191 0.23523 0.23768 0.24138 0.24288 0.25000 0.25223 0.25410 0.25636 0.25819 0.26245 0.26381 0.26697 0.26736 0.27382 0.27639 0.28111 0.28440 0.29065 0.29190 0.29893 0.30559 0.30705 0.30991 0.31649 0.32323 0.32603 0.32935 0.33123 0.33239 0.33640 0.34935 0.35293 0.35811 0.36030 0.36797 0.38013 0.38938 0.39647 0.39921 0.40773 0.41432 0.41702 0.43678 0.45338 0.45458 0.47059 0.48175 0.48564 0.50317 0.50549 0.51823 0.52318 0.53422 0.53588 0.53791 0.54245 0.54869 0.55154 0.55725 0.55888 0.55911 0.55966 0.57404 0.57776 0.58101 0.58430 0.59069 0.59239 0.60860 0.61875 0.62423 0.63621 0.63956 0.64432 0.64686 0.64966 0.66180 0.66302 0.67487 0.67741 0.68165 0.68476 0.69260 0.69644 0.70228 0.70434 0.70860 0.71067 0.71618 0.71818 0.72183 0.73349 0.73533 0.74023 0.74347 0.75567 0.76149 0.76760 0.77583 0.77834 0.78550 0.78923 0.79715 0.81998 0.82461 0.82999 0.83549 0.83827 0.84758 0.85157 0.85432 0.86086 0.86544 0.86933 0.87851 0.88356 0.89357 0.89462 0.91384 0.93163 0.93860 0.94337 0.96136 0.96612 0.96998 0.98458 1.00622 1.00802 1.02216 1.02737 1.03044 1.03749 1.04982 1.05758 1.06177 1.07198 1.08846 1.09219 1.09537 1.10582 1.11390 1.12832 1.14197 1.14711 1.15480 1.16242 1.18015 1.19851 1.21859 1.25311 1.27621 1.29979 1.31758 1.32882 1.33249 1.38470 1.39565 1.42252 1.44997 1.45682 1.46524 1.47801 1.48908 1.49414 1.49947 1.51018 1.51422 1.52036 1.53431 1.53731 1.54607 1.55557 1.55689 1.55913 1.56743 1.57468 1.57886 1.58163 1.58795 1.59841 1.60918 1.61973 1.62120 1.64815 1.66023 1.66338 1.66748 1.67252 1.68147 1.68607 1.68851 1.70563 1.70865 1.73468 1.74044 1.75085 1.75445 1.76662 1.77638 1.78210 1.80052 1.80468 1.82258 1.82605 1.83744 1.85394 1.87049 1.88272 1.88826 1.88975 1.91915 1.93003 1.93463 1.93598 1.93828 1.95052 1.95712 1.95790 1.96529 1.97236 1.98390 1.98930 1.99527 1.99851 2.00331 2.02847 2.03752 2.04343 2.05826 2.06061 2.07813 2.08450 2.09215 2.09915 2.10509 2.12609 2.13861 2.15485 2.17483 2.21395 2.22034 2.25453 2.27475 2.29538 2.32968 2.35288 2.36051 2.37296 2.39541 2.40262 2.40549 2.41279 2.41750 2.42417 2.44742 2.44992 2.47040 2.47404 2.47750 2.48736 2.50180 2.53790 2.55367 2.57966 2.58267 2.59776 2.61941 2.63037 2.64117 2.64416 2.65033 2.65836 2.67749 2.68464 2.68690 2.68936 2.70245 2.70751 2.71257 2.73499 2.73646 2.75707 2.75922 2.76738 2.77199 2.78147 2.78869 2.80224 2.80557 2.81164 2.82072 2.82295 2.82647 2.85760 2.86264 2.86756 2.87129 2.88736 2.89828 2.92312 2.92492 2.93419 2.94073 2.95781 2.97171 3.01837 3.05141 3.05765 3.07380 3.07492 3.08651 3.09834 3.12538 3.19002 3.20876 3.21444 3.23885 3.35152 3.36042 3.37251 3.37643 3.39637 3.41640 3.46772 3.49319 3.51461 3.53106 3.54355 3.57142 3.61595 3.63032 3.63593 3.73280 3.73485 3.75720 3.79361 3.80830 3.85897 3.88640 3.89269 3.99142 3.99745 4.02630 4.03597 4.06516 4.08899 4.14765 4.15104 4.16268 4.16880 4.21676 4.33908 4.49116 4.84550 4.84584 4.87670 5.11425 5.37357 23.56678 23.68844 23.76303 23.93016 23.93627 23.95556 23.95587 23.95781 23.96329 24.00208 24.05622 24.07854 24.09500 24.09921 24.11603 24.19045 24.19176 35.48885 35.53973 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 N N C 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 0.197896 0.168987 0.556804 0.585718 -2.478471 1.112133 1.098503 -0.367565 -0.348624 -0.507238 -0.379453 -0.450267 -0.357450 -0.343178 -0.287941 -0.352992 -0.318356 -0.216221 -0.208984 0.209876 0.203412 0.208122 0.200507 0.204918 0.219097 0.159721 0.168243 0.160176 0.167334 0.165751 0.165909 0.165828 0.165903 0.165916 0.165983 -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 N N C C C C C C C C C C C C C C C C C 0.197896 0.168987 0.556804 0.585718 -2.478471 1.112133 1.098503 0.253845 0.275898 -0.347517 -0.211210 -0.290091 -0.190116 -0.177427 -0.122032 -0.187164 -0.152453 -0.050304 -0.043000 0.00000 -1.59562557e-02 4.33206736e+00 -9.45073896e-01 4.40939356e+02 -1.34620000e-01 3.29795624e+02 -4.04521976e-01 3.68544021e+01 2.37477756e+02 -11.2148 -0.0005 -0.0002 0.0005 3.5556 5.1587 39.5279 47.0886 54.8245 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.5132 47.0830 54.8161 82.2878 89.5980 110.2446 119.7860 149.7521 193.9795 231.2983 238.9347 275.6857 278.4384 356.6175 371.9056 389.0830 417.6981 419.5292 422.2107 478.2229 514.1514 619.6612 628.8238 629.9394 636.1014 680.4123 682.1197 709.9842 713.1997 713.9424 740.5792 762.0245 785.1128 790.5842 863.5915 863.9945 944.0639 944.7145 971.1915 998.8236 999.0583 1011.0539 1012.2535 1013.7619 1013.9135 1031.2188 1045.4610 1056.8942 1086.9184 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C17H16N2)] 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 0 232.19529999999992 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#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 difenzoquat CONF2 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 14 14 12 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 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 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 2 2 0 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 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 514 A 514 812 533 66 66 1290.7152185048 35 35 35 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 -0.0308444087 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.361109 0.000000 1.370500 2.202539 0.000000 2.202755 1.368653 2.186436 0.000000 2.293589 2.292822 1.405183 1.406660 0.000000 2.478497 3.608757 1.477082 3.638548 2.585778 0.000000 3.609441 2.478692 3.638146 1.477257 2.586253 5.056423 0.000000 1.461000 2.452494 2.576237 3.587093 3.719427 3.104820 4.905680 0.000000 2.456296 1.460640 3.594158 2.578152 3.726286 4.911105 3.103704 2.861254 0.000000 3.618331 4.620368 2.485290 4.412849 3.173835 1.402219 5.719423 4.226427 5.957320 0.000000 3.083007 4.329310 2.517498 4.599199 3.708407 1.403248 6.018617 3.269715 5.463704 2.414556 0.000000 4.621365 3.615128 4.410019 2.483860 3.171566 5.716647 1.402408 5.932469 4.251151 6.077310 6.854759 0.000000 4.329912 3.088485 4.600537 2.519098 3.710093 6.020489 1.403049 5.481189 3.233643 6.858702 6.776766 2.414627 0.000000 4.818514 5.926518 3.770853 5.777508 4.515149 2.428142 7.085130 5.190558 7.226834 1.393219 2.787145 7.427551 8.194467 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3.837158 4.601249 2.677011 4.193107 2.968092 2.150441 5.358142 4.614703 5.944242 1.083663 3.395498 5.486435 6.619011 2.152513 3.870450 6.805098 7.746524 3.400625 7.832210 5.575497 4.278120 4.932241 6.046484 6.464650 6.591052 0.000000 2.906598 4.080897 2.739706 4.542929 3.921895 2.158086 5.917838 2.948248 5.047479 3.399569 1.084114 6.931147 6.472170 3.871063 2.147446 8.220314 7.837514 3.397237 8.623205 3.099575 2.416410 3.980437 5.329610 5.978936 4.933684 4.294200 0.000000 4.602066 3.830769 4.188403 2.674401 2.963942 5.353184 2.150596 5.903276 4.656354 5.484456 6.613254 1.083677 3.395510 6.804040 7.742037 2.152314 3.870301 7.829686 3.400521 6.541791 6.474184 5.939535 5.131791 4.269475 5.532676 4.757989 6.854497 0.000000 4.081745 2.916261 4.546920 2.742917 3.925902 5.922630 2.158205 5.085970 2.878430 6.937580 6.474928 3.399782 1.083971 8.226425 7.840422 3.871143 2.147209 8.627785 3.397005 4.945241 5.976792 5.452103 3.941718 2.456761 2.861903 6.862505 6.010491 4.294444 0.000000 5.720164 6.756601 4.632231 6.503022 5.208722 3.407160 7.731566 6.118459 8.067158 2.147909 3.871435 7.904656 8.918808 1.084300 3.397054 9.195590 10.079810 2.154463 10.209058 6.993950 5.393229 6.524643 8.097472 8.729500 8.563365 2.475135 4.955350 7.171135 9.046377 0.000000 5.134178 6.405426 4.662674 6.727379 5.800472 3.407603 8.123206 4.973438 7.421921 3.870996 2.147664 8.962447 8.803699 3.397318 1.084257 10.281682 10.143510 2.154314 10.821964 5.227791 4.067627 5.828623 7.567428 8.367276 7.354650 4.954643 2.465853 8.699731 8.411223 4.296189 0.000000 6.757650 5.716909 6.499248 4.630706 5.205545 7.727375 3.407222 8.036683 6.148206 7.902618 8.913948 2.147740 3.871651 9.194311 10.075951 1.084303 3.397077 10.206724 2.154641 8.508272 8.738705 8.031838 6.718912 5.393751 6.907110 7.170489 9.039433 2.474934 4.955436 9.519728 10.991521 0.000000 6.406468 5.141010 6.728866 4.664255 5.801724 8.125305 3.407383 7.448050 4.931224 8.966106 8.804376 3.870823 2.147740 10.285277 10.144480 3.397329 1.084245 10.824329 2.154165 7.342638 8.368086 7.669432 5.851694 4.102677 5.019476 8.704856 8.409585 4.954482 2.465419 10.995947 10.757116 4.296220 0.000000 6.215460 7.463731 5.369774 7.501322 6.298347 3.893489 8.865374 6.262955 8.665637 3.400796 3.400773 9.369624 9.828121 2.155488 2.154708 10.699958 11.103062 1.084153 11.504749 6.863662 5.315383 6.889503 8.720503 9.512029 8.876489 4.296922 4.291739 8.838942 9.687792 2.484787 2.484393 11.205507 11.879867 0.000000 7.464963 6.217378 7.500014 5.369797 6.297187 8.864125 3.893376 8.662672 6.260238 9.370187 9.825861 3.400594 3.400920 10.700849 11.101454 2.155540 2.154627 11.504545 1.084152 8.836591 9.517741 8.741475 7.012512 5.333141 6.713726 8.840927 9.683333 4.296768 4.291468 11.207406 11.877515 2.484907 2.484300 12.543448 0.000000 C17H16N2 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 0 232.19529999999992 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nN0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6812,1.279,-.2891;-.6799,1.2765,-.2998;1.0933,-.0073,-.0567;-1.0931,-.0062,-.0605;.0003,-.8781,.0901;2.5283,-.335,.0663;-2.5281,-.3352,.0616;1.4272,2.4615,-.7128;-1.4318,2.4912,-.6037;3.041,-1.4436,-.6224;3.3865,.3991,.8992;-3.0363,-1.4454,-.6282;-3.3902,.3972,.8916;4.3816,-1.8006,-.4934;4.7267,.0392,1.0288;-4.3762,-1.8053,-.5035;-4.7299,.0335,1.0179;5.2298,-1.0593,.3308;-5.2284,-1.066,.3186;1.2328,3.2974,-.0404;2.4844,2.2186,-.6875;1.1544,2.734,-1.7334;-1.071,2.936,-1.5305;-2.4732,2.2151,-.7367;-1.3462,3.2114,.2113;2.3831,-2.0195,-1.2625;3.0012,1.2421,1.4615;-2.3749,-2.0203,-1.2658;-3.0093,1.2417,1.4543;4.7643,-2.6564,-1.0382;5.3753,.6131,1.6811;-4.7554,-2.662,-1.0494;-5.3818,.6061,1.6681;6.2726,-1.338,.4319;-6.2709,-1.3471,.4166; 0.9382239 0.1856024 0.1648095 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= 514 RedAO= T EigKep= 1.23D-06 NBF= 514 NBsUse= 512 1.00D-06 EigRej= 3.83D-07 NBFU= 512 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= 530 530 530 530 530 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -767.090460338217 -767.090460338217 0.000000000000 -767.090460338293 -0.000000000076 -767.090460338 3 7.635759684009e+02 -4.362343929834e+03 1.540983518472e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414999212 LenY= 1414714590 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. PT971.400S 2024-09-17T06:04:58.000 -14.40844 -14.40790 -10.21413 -10.21351 -10.20976 -10.20963 -10.19237 -10.19222 -10.17890 -10.17881 -10.17746 -10.17741 -10.17713 -10.17710 -10.17670 -10.17667 -10.17623 -10.17620 -10.11836 -1.08301 -0.89225 -0.86655 -0.85658 -0.81943 -0.76720 -0.76446 -0.75152 -0.75135 -0.70120 -0.70105 -0.62914 -0.61899 -0.61171 -0.60845 -0.58859 -0.55514 -0.53892 -0.51020 -0.50573 -0.50511 -0.47169 -0.46928 -0.45765 -0.45544 -0.44300 -0.43390 -0.43096 -0.42422 -0.42392 -0.41633 -0.41528 -0.39569 -0.39097 -0.37403 -0.37254 -0.35644 -0.34929 -0.34693 -0.34348 -0.28721 -0.27685 -0.26258 -0.26217 -0.24064 -0.23123 -0.20812 -0.04641 -0.02696 -0.01966 -0.01883 0.00435 0.01234 0.01335 0.01984 0.02787 0.03327 0.03379 0.04024 0.04084 0.04768 0.05068 0.05185 0.05739 0.05875 0.06524 0.06728 0.07564 0.07652 0.08385 0.08463 0.08677 0.09322 0.09478 0.10450 0.10739 0.10913 0.11397 0.11816 0.11877 0.12344 0.12777 0.13014 0.13124 0.13688 0.13983 0.14449 0.14656 0.14855 0.15511 0.15703 0.16340 0.16511 0.16804 0.16888 0.17627 0.17907 0.17936 0.18303 0.18382 0.19128 0.19172 0.19367 0.20001 0.20251 0.20671 0.20728 0.20953 0.20992 0.21193 0.21482 0.21607 0.21959 0.22360 0.22603 0.23191 0.23523 0.23768 0.24138 0.24288 0.25000 0.25223 0.25410 0.25636 0.25819 0.26245 0.26381 0.26697 0.26736 0.27382 0.27639 0.28111 0.28440 0.29065 0.29190 0.29893 0.30559 0.30705 0.30991 0.31649 0.32323 0.32603 0.32935 0.33123 0.33239 0.33640 0.34935 0.35293 0.35811 0.36030 0.36797 0.38013 0.38938 0.39647 0.39921 0.40773 0.41432 0.41702 0.43678 0.45338 0.45458 0.47059 0.48175 0.48564 0.50317 0.50549 0.51823 0.52318 0.53422 0.53588 0.53791 0.54245 0.54869 0.55154 0.55725 0.55888 0.55911 0.55966 0.57404 0.57776 0.58101 0.58430 0.59069 0.59239 0.60860 0.61875 0.62423 0.63621 0.63956 0.64432 0.64686 0.64966 0.66180 0.66302 0.67487 0.67741 0.68165 0.68476 0.69260 0.69644 0.70228 0.70434 0.70860 0.71067 0.71618 0.71818 0.72183 0.73349 0.73533 0.74023 0.74347 0.75567 0.76149 0.76760 0.77583 0.77834 0.78550 0.78923 0.79715 0.81998 0.82461 0.82999 0.83549 0.83827 0.84758 0.85157 0.85432 0.86086 0.86544 0.86933 0.87851 0.88356 0.89357 0.89462 0.91384 0.93163 0.93860 0.94337 0.96136 0.96612 0.96998 0.98458 1.00622 1.00802 1.02216 1.02737 1.03044 1.03749 1.04982 1.05758 1.06177 1.07198 1.08846 1.09219 1.09537 1.10582 1.11390 1.12832 1.14197 1.14711 1.15480 1.16242 1.18015 1.19851 1.21859 1.25311 1.27621 1.29979 1.31758 1.32882 1.33249 1.38470 1.39565 1.42252 1.44997 1.45682 1.46524 1.47801 1.48908 1.49414 1.49947 1.51018 1.51422 1.52036 1.53431 1.53731 1.54607 1.55557 1.55689 1.55913 1.56743 1.57468 1.57886 1.58163 1.58795 1.59841 1.60918 1.61973 1.62120 1.64815 1.66023 1.66338 1.66748 1.67252 1.68147 1.68607 1.68851 1.70563 1.70865 1.73468 1.74044 1.75085 1.75445 1.76662 1.77638 1.78210 1.80052 1.80468 1.82258 1.82605 1.83744 1.85394 1.87049 1.88272 1.88826 1.88975 1.91915 1.93003 1.93463 1.93598 1.93828 1.95052 1.95712 1.95790 1.96529 1.97236 1.98390 1.98930 1.99527 1.99851 2.00331 2.02847 2.03752 2.04343 2.05826 2.06061 2.07813 2.08450 2.09215 2.09915 2.10509 2.12609 2.13861 2.15485 2.17483 2.21395 2.22034 2.25453 2.27475 2.29538 2.32968 2.35288 2.36051 2.37296 2.39541 2.40262 2.40549 2.41279 2.41750 2.42417 2.44742 2.44992 2.47040 2.47404 2.47750 2.48736 2.50180 2.53790 2.55367 2.57966 2.58267 2.59776 2.61941 2.63037 2.64117 2.64416 2.65033 2.65836 2.67749 2.68464 2.68690 2.68936 2.70245 2.70751 2.71257 2.73499 2.73646 2.75707 2.75922 2.76738 2.77199 2.78147 2.78869 2.80224 2.80557 2.81164 2.82072 2.82295 2.82647 2.85760 2.86264 2.86756 2.87129 2.88736 2.89828 2.92312 2.92492 2.93419 2.94073 2.95781 2.97171 3.01837 3.05141 3.05765 3.07380 3.07492 3.08651 3.09834 3.12538 3.19002 3.20876 3.21444 3.23885 3.35152 3.36042 3.37251 3.37643 3.39637 3.41640 3.46772 3.49319 3.51461 3.53106 3.54355 3.57142 3.61595 3.63032 3.63593 3.73280 3.73485 3.75720 3.79361 3.80830 3.85897 3.88640 3.89269 3.99142 3.99745 4.02630 4.03597 4.06516 4.08899 4.14765 4.15104 4.16268 4.16880 4.21676 4.33908 4.49116 4.84550 4.84584 4.87670 5.11425 5.37357 23.56678 23.68844 23.76303 23.93016 23.93627 23.95556 23.95587 23.95781 23.96329 24.00208 24.05622 24.07854 24.09500 24.09921 24.11603 24.19045 24.19176 35.48885 35.53973 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 N N C 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 0.197896 0.168987 0.556804 0.585718 -2.478471 1.112133 1.098503 -0.367565 -0.348624 -0.507238 -0.379453 -0.450267 -0.357450 -0.343178 -0.287941 -0.352992 -0.318356 -0.216221 -0.208984 0.209876 0.203412 0.208122 0.200507 0.204918 0.219097 0.159721 0.168243 0.160176 0.167334 0.165751 0.165909 0.165828 0.165903 0.165916 0.165983 -0.00000 -0.0406 11.0110 -2.4021 11.2701 -88.0737 -99.1283 -112.0166 -0.0976 -0.2057 5.3030 11.6658 0.6113 -12.2771 -0.0976 -0.2057 5.3030 -0.2673 78.0760 -9.3513 -0.5186 -6.8606 24.2195 0.2349 20.9942 -26.3119 -0.6024 -6356.0677 -1267.2858 -426.5283 0.1607 1.1635 -1.3883 20.8552 -1.1339 5.9251 -1319.2929 -1295.5694 -271.9651 113.7460 -1.3643 0.5265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction difenzoquat CONF2water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-767.0904603 RMSD=3.530e-10 Dipole=-0.0070198,-4.3929682,-0.6016682 Quadrupole=8.6595307,-3.2224227,-5.4371081,-0.1244571,0.4736172,6.1024526 PG=C01 [X(C17H16N2)] 0 0.6838190737 -1.3256300841 -0.1637718828 0 -0.6771721696 -1.325766091 -0.1817072292 0 1.0921967811 -0.0382291548 0.0688136407 0 -1.0938114305 -0.0386519963 0.0255633273 0 -0.0031873191 0.8310092775 0.2070075958 0 2.5272503005 0.3105308409 0.0963890852 0 -2.5281259263 0.3134927472 -0.0064532229 0 1.4287417983 -2.582434139 -0.156471861 0 -1.4272310861 -2.5703320889 -0.3298201483 0 3.0187415469 1.1144797343 1.1348117848 0 3.4068895882 -0.0933373331 -0.9195983714 0 -3.0573229343 1.1194992859 1.0119049313 0 -3.3685069051 -0.0882010466 -1.055714519 0 4.3592611482 1.4928440124 1.1649144082 0 4.7470140632 0.2880394117 -0.8891133496 0 -4.3967381491 1.5015336929 0.9899749331 0 -4.7076332023 0.2978657511 -1.0777584218 0 5.2287477588 1.0792496721 0.1543126349 0 -5.2273423323 1.0904826105 -0.0539991145 0 1.2533845943 -3.1361176246 -1.0791376778 0 2.484586313 -2.3465265041 -0.0742877567 0 1.1371414041 -3.1888290124 0.7023272894 0 -1.0824019343 -3.3068943942 0.3951528927 0 -2.47283901 -2.355854978 -0.1321970083 0 -1.3205153898 -2.9665608281 -1.3406821048 0 2.3442291422 1.4358794202 1.919707112 0 3.0384828869 -0.6913527766 -1.7454052618 0 -2.4127572237 1.4396038987 1.8221049089 0 -2.9707940407 -0.6881970878 -1.8661608329 0 4.7253525349 2.1089911918 1.9785760548 0 5.4124649227 -0.027285814 -1.6849521212 0 -4.7924801485 2.1186560142 1.7888874818 0 -5.3425189419 -0.0157788193 -1.8988150724 0 6.271564484 1.3748680287 0.1773377329 0 -6.2694057732 1.3891145217 -0.0715486767 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C17H16N2)] 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 0 232.19529999999992 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nN0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6838,-1.3256,-.1638;-.6772,-1.3258,-.1817;1.0922,-.0382,.0688;-1.0938,-.0387,.0256;-.0032,.831,.207;2.5272,.3105,.0964;-2.5281,.3135,-.0065;1.4287,-2.5824,-.1565;-1.4272,-2.5703,-.3298;3.0187,1.1145,1.1348;3.4069,-.0933,-.9196;-3.0573,1.1195,1.0119;-3.3685,-.0882,-1.0557;4.3593,1.4928,1.1649;4.747,.288,-.8891;-4.3967,1.5015,.99;-4.7076,.2979,-1.0778;5.2287,1.0793,.1543;-5.2273,1.0905,-.054;1.2534,-3.1361,-1.0791;2.4846,-2.3465,-.0743;1.1371,-3.1888,.7023;-1.0824,-3.3069,.3952;-2.4728,-2.3559,-.1322;-1.3205,-2.9666,-1.3407;2.3442,1.4359,1.9197;3.0385,-.6914,-1.7454;-2.4128,1.4396,1.8221;-2.9708,-.6882,-1.8662;4.7254,2.109,1.9786;5.4125,-.0273,-1.685;-4.7925,2.1187,1.7889;-5.3425,-.0158,-1.8988;6.2716,1.3749,.1773;-6.2694,1.3891,-.0715; 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 difenzoquat CONF2 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 14 14 12 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 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 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 2 2 0 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 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 514 A 514 812 533 66 66 1290.7152185048 35 35 35 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 -0.0308444087 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.361109 0.000000 1.370500 2.202539 0.000000 2.202755 1.368653 2.186436 0.000000 2.293589 2.292822 1.405183 1.406660 0.000000 2.478497 3.608757 1.477082 3.638548 2.585778 0.000000 3.609441 2.478692 3.638146 1.477257 2.586253 5.056423 0.000000 1.461000 2.452494 2.576237 3.587093 3.719427 3.104820 4.905680 0.000000 2.456296 1.460640 3.594158 2.578152 3.726286 4.911105 3.103704 2.861254 0.000000 3.618331 4.620368 2.485290 4.412849 3.173835 1.402219 5.719423 4.226427 5.957320 0.000000 3.083007 4.329310 2.517498 4.599199 3.708407 1.403248 6.018617 3.269715 5.463704 2.414556 0.000000 4.621365 3.615128 4.410019 2.483860 3.171566 5.716647 1.402408 5.932469 4.251151 6.077310 6.854759 0.000000 4.329912 3.088485 4.600537 2.519098 3.710093 6.020489 1.403049 5.481189 3.233643 6.858702 6.776766 2.414627 0.000000 4.818514 5.926518 3.770853 5.777508 4.515149 2.428142 7.085130 5.190558 7.226834 1.393219 2.787145 7.427551 8.194467 0.000000 4.431659 5.703209 3.792330 5.921031 4.905172 2.428801 7.328533 4.448293 6.826742 2.786791 1.393668 8.075449 8.125946 2.412662 0.000000 5.927567 4.816807 5.774757 3.769826 4.512863 7.082274 2.428173 7.206202 5.209599 7.426986 8.190646 1.393006 2.787357 8.757751 9.413381 0.000000 5.704285 4.436632 5.921623 3.793451 4.905780 7.329551 2.428619 6.841052 4.421200 8.078316 8.125487 2.786629 1.393841 9.416269 9.456534 2.412674 0.000000 5.151796 6.385679 4.285688 6.421918 5.238086 2.809337 7.796237 5.286261 7.606306 2.418005 2.418142 8.330429 8.760131 1.395845 1.395284 9.670917 10.042919 0.000000 6.386821 5.153505 6.420720 4.285715 5.237103 7.795168 2.809225 7.602912 5.283795 8.331371 8.757891 2.417846 2.418263 9.672156 10.041370 1.395976 1.395142 10.458171 0.000000 2.107170 2.794603 3.307671 4.040295 4.355599 3.857976 5.229750 1.090242 2.840298 5.107410 3.731159 6.408193 5.536445 6.009120 4.895550 7.596902 6.879388 5.924039 7.804799 0.000000 2.071955 3.324185 2.699530 4.259247 4.045353 2.662875 5.675173 1.084995 3.926538 3.704836 2.577218 6.626153 6.349955 4.448684 3.566996 7.955680 7.728375 4.395296 8.443180 1.774552 0.000000 2.104077 2.746681 3.213976 3.919027 4.207706 3.813802 5.118868 1.091000 2.832644 4.716559 4.167070 6.020885 5.745039 5.702114 5.258562 7.259894 7.034709 5.937850 7.706568 1.786031 1.768675 0.000000 2.712442 2.102819 3.939486 3.289093 4.280461 5.119044 3.919006 2.671137 1.089503 6.075773 5.675320 4.886068 4.206100 7.296692 6.968140 5.870232 5.320344 7.689400 6.059636 2.767417 3.723719 2.243807 0.000000 3.320670 2.070737 4.256909 2.701117 4.046028 5.671222 2.672880 3.908230 1.085519 6.618609 6.349031 3.705223 2.607175 7.948118 7.725890 4.454223 3.595918 8.437800 4.412556 3.923041 4.957772 3.797662 1.765188 0.000000 2.845194 2.109341 4.047590 3.238931 4.307231 5.254503 3.741289 3.018000 1.090975 6.450745 5.548070 5.024645 3.544070 7.643570 6.900091 5.904149 4.711494 7.841967 5.777409 2.592704 4.057955 3.203649 1.784838 1.777990 0.000000 3.837158 4.601249 2.677011 4.193107 2.968092 2.150441 5.358142 4.614703 5.944242 1.083663 3.395498 5.486435 6.619011 2.152513 3.870450 6.805098 7.746524 3.400625 7.832210 5.575497 4.278120 4.932241 6.046484 6.464650 6.591052 0.000000 2.906598 4.080897 2.739706 4.542929 3.921895 2.158086 5.917838 2.948248 5.047479 3.399569 1.084114 6.931147 6.472170 3.871063 2.147446 8.220314 7.837514 3.397237 8.623205 3.099575 2.416410 3.980437 5.329610 5.978936 4.933684 4.294200 0.000000 4.602066 3.830769 4.188403 2.674401 2.963942 5.353184 2.150596 5.903276 4.656354 5.484456 6.613254 1.083677 3.395510 6.804040 7.742037 2.152314 3.870301 7.829686 3.400521 6.541791 6.474184 5.939535 5.131791 4.269475 5.532676 4.757989 6.854497 0.000000 4.081745 2.916261 4.546920 2.742917 3.925902 5.922630 2.158205 5.085970 2.878430 6.937580 6.474928 3.399782 1.083971 8.226425 7.840422 3.871143 2.147209 8.627785 3.397005 4.945241 5.976792 5.452103 3.941718 2.456761 2.861903 6.862505 6.010491 4.294444 0.000000 5.720164 6.756601 4.632231 6.503022 5.208722 3.407160 7.731566 6.118459 8.067158 2.147909 3.871435 7.904656 8.918808 1.084300 3.397054 9.195590 10.079810 2.154463 10.209058 6.993950 5.393229 6.524643 8.097472 8.729500 8.563365 2.475135 4.955350 7.171135 9.046377 0.000000 5.134178 6.405426 4.662674 6.727379 5.800472 3.407603 8.123206 4.973438 7.421921 3.870996 2.147664 8.962447 8.803699 3.397318 1.084257 10.281682 10.143510 2.154314 10.821964 5.227791 4.067627 5.828623 7.567428 8.367276 7.354650 4.954643 2.465853 8.699731 8.411223 4.296189 0.000000 6.757650 5.716909 6.499248 4.630706 5.205545 7.727375 3.407222 8.036683 6.148206 7.902618 8.913948 2.147740 3.871651 9.194311 10.075951 1.084303 3.397077 10.206724 2.154641 8.508272 8.738705 8.031838 6.718912 5.393751 6.907110 7.170489 9.039433 2.474934 4.955436 9.519728 10.991521 0.000000 6.406468 5.141010 6.728866 4.664255 5.801724 8.125305 3.407383 7.448050 4.931224 8.966106 8.804376 3.870823 2.147740 10.285277 10.144480 3.397329 1.084245 10.824329 2.154165 7.342638 8.368086 7.669432 5.851694 4.102677 5.019476 8.704856 8.409585 4.954482 2.465419 10.995947 10.757116 4.296220 0.000000 6.215460 7.463731 5.369774 7.501322 6.298347 3.893489 8.865374 6.262955 8.665637 3.400796 3.400773 9.369624 9.828121 2.155488 2.154708 10.699958 11.103062 1.084153 11.504749 6.863662 5.315383 6.889503 8.720503 9.512029 8.876489 4.296922 4.291739 8.838942 9.687792 2.484787 2.484393 11.205507 11.879867 0.000000 7.464963 6.217378 7.500014 5.369797 6.297187 8.864125 3.893376 8.662672 6.260238 9.370187 9.825861 3.400594 3.400920 10.700849 11.101454 2.155540 2.154627 11.504545 1.084152 8.836591 9.517741 8.741475 7.012512 5.333141 6.713726 8.840927 9.683333 4.296768 4.291468 11.207406 11.877515 2.484907 2.484300 12.543448 0.000000 C17H16N2 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 0 232.19529999999992 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nN0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6812,1.279,-.2891;-.6799,1.2765,-.2998;1.0933,-.0073,-.0567;-1.0931,-.0062,-.0605;.0003,-.8781,.0901;2.5283,-.335,.0663;-2.5281,-.3352,.0616;1.4272,2.4615,-.7128;-1.4318,2.4912,-.6037;3.041,-1.4436,-.6224;3.3865,.3991,.8992;-3.0363,-1.4454,-.6282;-3.3902,.3972,.8916;4.3816,-1.8006,-.4934;4.7267,.0392,1.0288;-4.3762,-1.8053,-.5035;-4.7299,.0335,1.0179;5.2298,-1.0593,.3308;-5.2284,-1.066,.3186;1.2328,3.2974,-.0404;2.4844,2.2186,-.6875;1.1544,2.734,-1.7334;-1.071,2.936,-1.5305;-2.4732,2.2151,-.7367;-1.3462,3.2114,.2113;2.3831,-2.0195,-1.2625;3.0012,1.2421,1.4615;-2.3749,-2.0203,-1.2658;-3.0093,1.2417,1.4543;4.7643,-2.6564,-1.0382;5.3753,.6131,1.6811;-4.7554,-2.662,-1.0494;-5.3818,.6061,1.6681;6.2726,-1.338,.4319;-6.2709,-1.3471,.4166; 0.9382239 0.1856024 0.1648095 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= 514 RedAO= T EigKep= 1.23D-06 NBF= 514 NBsUse= 512 1.00D-06 EigRej= 3.83D-07 NBFU= 512 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= 530 530 530 530 530 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -767.090460338214 -767.090460338 1 7.635759688448e+02 -4.362343930688e+03 1.540983518882e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414999212 LenY= 1414714590 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 3.3793 366.89 0.0058 0.000 66 67 0.69545 -766.966271542 2 Singlet-A 4.1340 299.92 0.0045 0.000 66 68 0.69992 3 Singlet-A 4.3921 282.29 0.2496 0.000 65 67 0.54678 66 70 0.43756 4 Singlet-A 4.4081 281.26 0.0019 0.000 66 69 0.69921 5 Singlet-A 4.4748 277.07 0.3652 0.000 65 67 -0.43314 66 70 0.55162 6 Singlet-A 4.8396 256.19 0.0900 0.000 64 67 0.67485 65 68 0.10978 7 Singlet-A 4.9026 252.89 0.0069 0.000 63 67 -0.14718 64 67 -0.15184 65 68 0.61857 65 69 0.14941 66 71 -0.14176 8 Singlet-A 4.9322 251.38 0.0008 0.000 62 67 0.16510 62 68 -0.14818 63 67 -0.29343 63 68 0.10136 64 69 -0.13015 64 70 0.20698 65 68 -0.19001 65 69 0.42198 65 70 -0.22106 66 71 0.10852 9 Singlet-A 4.9420 250.88 0.0012 0.000 62 67 -0.33043 63 67 -0.15053 63 68 -0.16677 64 69 0.23478 64 70 0.13177 65 69 0.22555 65 70 0.41105 10 Singlet-A 5.0416 245.92 0.0031 0.000 66 71 -0.19049 66 72 0.62625 66 73 0.18268 PT18413.200S 2024-09-17T06:43:32.000 -14.40844 -14.40790 -10.21413 -10.21351 -10.20976 -10.20963 -10.19237 -10.19222 -10.17890 -10.17881 -10.17746 -10.17741 -10.17713 -10.17710 -10.17670 -10.17667 -10.17623 -10.17620 -10.11836 -1.08301 -0.89225 -0.86655 -0.85658 -0.81943 -0.76720 -0.76446 -0.75152 -0.75135 -0.70120 -0.70105 -0.62914 -0.61899 -0.61171 -0.60845 -0.58859 -0.55514 -0.53892 -0.51020 -0.50573 -0.50511 -0.47169 -0.46928 -0.45765 -0.45544 -0.44300 -0.43390 -0.43096 -0.42422 -0.42392 -0.41633 -0.41528 -0.39569 -0.39097 -0.37403 -0.37254 -0.35644 -0.34929 -0.34693 -0.34348 -0.28721 -0.27685 -0.26258 -0.26217 -0.24064 -0.23123 -0.20812 -0.04641 -0.02696 -0.01966 -0.01883 0.00435 0.01234 0.01335 0.01984 0.02787 0.03327 0.03379 0.04024 0.04084 0.04768 0.05068 0.05185 0.05739 0.05875 0.06524 0.06728 0.07564 0.07652 0.08385 0.08463 0.08677 0.09322 0.09478 0.10450 0.10739 0.10913 0.11397 0.11816 0.11877 0.12344 0.12777 0.13014 0.13124 0.13688 0.13983 0.14449 0.14656 0.14855 0.15511 0.15703 0.16340 0.16511 0.16804 0.16888 0.17627 0.17907 0.17936 0.18303 0.18382 0.19128 0.19172 0.19367 0.20001 0.20251 0.20671 0.20728 0.20953 0.20992 0.21193 0.21482 0.21607 0.21959 0.22360 0.22603 0.23191 0.23523 0.23768 0.24138 0.24288 0.25000 0.25223 0.25410 0.25636 0.25819 0.26245 0.26381 0.26697 0.26736 0.27382 0.27639 0.28111 0.28440 0.29065 0.29190 0.29893 0.30559 0.30705 0.30991 0.31649 0.32323 0.32603 0.32935 0.33123 0.33239 0.33640 0.34935 0.35293 0.35811 0.36030 0.36797 0.38013 0.38938 0.39647 0.39921 0.40773 0.41432 0.41702 0.43678 0.45338 0.45458 0.47059 0.48175 0.48564 0.50317 0.50549 0.51823 0.52318 0.53422 0.53588 0.53791 0.54245 0.54869 0.55154 0.55725 0.55888 0.55911 0.55966 0.57404 0.57776 0.58101 0.58430 0.59069 0.59239 0.60860 0.61875 0.62423 0.63621 0.63956 0.64432 0.64686 0.64966 0.66180 0.66302 0.67487 0.67741 0.68165 0.68476 0.69260 0.69644 0.70228 0.70434 0.70860 0.71067 0.71618 0.71818 0.72183 0.73349 0.73533 0.74023 0.74347 0.75567 0.76149 0.76760 0.77583 0.77834 0.78550 0.78923 0.79715 0.81998 0.82461 0.82999 0.83549 0.83827 0.84758 0.85157 0.85432 0.86086 0.86544 0.86933 0.87851 0.88356 0.89357 0.89462 0.91384 0.93163 0.93860 0.94337 0.96136 0.96612 0.96998 0.98458 1.00622 1.00802 1.02216 1.02737 1.03044 1.03749 1.04982 1.05758 1.06177 1.07198 1.08846 1.09219 1.09537 1.10582 1.11390 1.12832 1.14197 1.14711 1.15480 1.16242 1.18015 1.19851 1.21859 1.25311 1.27621 1.29979 1.31758 1.32882 1.33249 1.38470 1.39565 1.42252 1.44997 1.45682 1.46524 1.47801 1.48908 1.49414 1.49947 1.51018 1.51422 1.52036 1.53431 1.53731 1.54607 1.55557 1.55689 1.55913 1.56743 1.57468 1.57886 1.58163 1.58795 1.59841 1.60918 1.61973 1.62120 1.64815 1.66023 1.66338 1.66748 1.67252 1.68147 1.68607 1.68851 1.70563 1.70865 1.73468 1.74044 1.75085 1.75445 1.76662 1.77638 1.78210 1.80052 1.80468 1.82258 1.82605 1.83744 1.85394 1.87049 1.88272 1.88826 1.88975 1.91915 1.93003 1.93463 1.93598 1.93828 1.95052 1.95712 1.95790 1.96529 1.97236 1.98390 1.98930 1.99527 1.99851 2.00331 2.02847 2.03752 2.04343 2.05826 2.06061 2.07813 2.08450 2.09215 2.09915 2.10509 2.12609 2.13861 2.15485 2.17483 2.21395 2.22034 2.25453 2.27475 2.29538 2.32968 2.35288 2.36051 2.37296 2.39541 2.40262 2.40549 2.41279 2.41750 2.42417 2.44742 2.44992 2.47040 2.47404 2.47750 2.48736 2.50180 2.53790 2.55367 2.57966 2.58267 2.59776 2.61941 2.63037 2.64117 2.64416 2.65033 2.65836 2.67749 2.68464 2.68690 2.68936 2.70245 2.70751 2.71257 2.73499 2.73646 2.75707 2.75922 2.76738 2.77199 2.78147 2.78869 2.80224 2.80557 2.81164 2.82072 2.82295 2.82647 2.85760 2.86264 2.86756 2.87129 2.88736 2.89828 2.92312 2.92492 2.93419 2.94073 2.95781 2.97171 3.01837 3.05141 3.05765 3.07380 3.07492 3.08651 3.09834 3.12538 3.19002 3.20876 3.21444 3.23885 3.35152 3.36042 3.37251 3.37643 3.39637 3.41640 3.46772 3.49319 3.51461 3.53106 3.54355 3.57142 3.61595 3.63032 3.63593 3.73280 3.73485 3.75720 3.79361 3.80830 3.85897 3.88640 3.89269 3.99142 3.99745 4.02630 4.03597 4.06516 4.08899 4.14765 4.15104 4.16268 4.16880 4.21676 4.33908 4.49116 4.84550 4.84584 4.87670 5.11425 5.37357 23.56678 23.68844 23.76303 23.93016 23.93627 23.95556 23.95587 23.95781 23.96329 24.00208 24.05622 24.07854 24.09500 24.09921 24.11603 24.19045 24.19176 35.48885 35.53973 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 N N C 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 0.197896 0.168987 0.556804 0.585719 -2.478471 1.112133 1.098503 -0.367565 -0.348624 -0.507238 -0.379453 -0.450267 -0.357450 -0.343178 -0.287941 -0.352992 -0.318356 -0.216221 -0.208984 0.209876 0.203412 0.208122 0.200507 0.204918 0.219097 0.159721 0.168243 0.160176 0.167334 0.165751 0.165909 0.165828 0.165903 0.165916 0.165983 -0.00000 -0.0406 11.0110 -2.4021 11.2701 -88.0737 -99.1283 -112.0166 -0.0976 -0.2057 5.3030 11.6658 0.6113 -12.2771 -0.0976 -0.2057 5.3030 -0.2672 78.0760 -9.3513 -0.5186 -6.8606 24.2195 0.2349 20.9943 -26.3119 -0.6024 -6356.0679 -1267.2858 -426.5283 0.1607 1.1636 -1.3883 20.8552 -1.1339 5.9251 -1319.2929 -1295.5694 -271.9651 113.7460 -1.3643 0.5265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 ALCAMI 2024-09-17T00:00:00.000 0 Electronicspectrum difenzoquat CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-767.0904603 RMSD=8.592e-09 PG=C01 [X(C17H16N2)] 0 0.6838190737 -1.3256300841 -0.1637718828 0 -0.6771721696 -1.325766091 -0.1817072292 0 1.0921967811 -0.0382291548 0.0688136407 0 -1.0938114305 -0.0386519963 0.0255633273 0 -0.0031873191 0.8310092775 0.2070075958 0 2.5272503005 0.3105308409 0.0963890852 0 -2.5281259263 0.3134927472 -0.0064532229 0 1.4287417983 -2.582434139 -0.156471861 0 -1.4272310861 -2.5703320889 -0.3298201483 0 3.0187415469 1.1144797343 1.1348117848 0 3.4068895882 -0.0933373331 -0.9195983714 0 -3.0573229343 1.1194992859 1.0119049313 0 -3.3685069051 -0.0882010466 -1.055714519 0 4.3592611482 1.4928440124 1.1649144082 0 4.7470140632 0.2880394117 -0.8891133496 0 -4.3967381491 1.5015336929 0.9899749331 0 -4.7076332023 0.2978657511 -1.0777584218 0 5.2287477588 1.0792496721 0.1543126349 0 -5.2273423323 1.0904826105 -0.0539991145 0 1.2533845943 -3.1361176246 -1.0791376778 0 2.484586313 -2.3465265041 -0.0742877567 0 1.1371414041 -3.1888290124 0.7023272894 0 -1.0824019343 -3.3068943942 0.3951528927 0 -2.47283901 -2.355854978 -0.1321970083 0 -1.3205153898 -2.9665608281 -1.3406821048 0 2.3442291422 1.4358794202 1.919707112 0 3.0384828869 -0.6913527766 -1.7454052618 0 -2.4127572237 1.4396038987 1.8221049089 0 -2.9707940407 -0.6881970878 -1.8661608329 0 4.7253525349 2.1089911918 1.9785760548 0 5.4124649227 -0.027285814 -1.6849521212 0 -4.7924801485 2.1186560142 1.7888874818 0 -5.3425189419 -0.0157788193 -1.8988150724 0 6.271564484 1.3748680287 0.1773377329 0 -6.2694057732 1.3891145217 -0.0715486767 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C17H16N2)] 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 0 232.19529999999992 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nN0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6838,-1.3256,-.1638;-.6772,-1.3258,-.1817;1.0922,-.0382,.0688;-1.0938,-.0387,.0256;-.0032,.831,.207;2.5272,.3105,.0964;-2.5281,.3135,-.0065;1.4287,-2.5824,-.1565;-1.4272,-2.5703,-.3298;3.0187,1.1145,1.1348;3.4069,-.0933,-.9196;-3.0573,1.1195,1.0119;-3.3685,-.0882,-1.0557;4.3593,1.4928,1.1649;4.747,.288,-.8891;-4.3967,1.5015,.99;-4.7076,.2979,-1.0778;5.2287,1.0793,.1543;-5.2273,1.0905,-.054;1.2534,-3.1361,-1.0791;2.4846,-2.3465,-.0743;1.1371,-3.1888,.7023;-1.0824,-3.3069,.3952;-2.4728,-2.3559,-.1322;-1.3205,-2.9666,-1.3407;2.3442,1.4359,1.9197;3.0385,-.6914,-1.7454;-2.4128,1.4396,1.8221;-2.9708,-.6882,-1.8662;4.7254,2.109,1.9786;5.4125,-.0273,-1.685;-4.7925,2.1187,1.7889;-5.3425,-.0158,-1.8988;6.2716,1.3749,.1773;-6.2694,1.3891,-.0715; 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 difenzoquat CONF2 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 14 14 12 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 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 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 2 2 0 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 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 999 A 885 A 885 1278 999 66 66 1290.7152185048 35 35 35 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 -0.0308444087 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.361109 0.000000 1.370500 2.202539 0.000000 2.202755 1.368653 2.186436 0.000000 2.293589 2.292822 1.405183 1.406660 0.000000 2.478497 3.608757 1.477082 3.638548 2.585778 0.000000 3.609441 2.478692 3.638146 1.477257 2.586253 5.056423 0.000000 1.461000 2.452494 2.576237 3.587093 3.719427 3.104820 4.905680 0.000000 2.456296 1.460640 3.594158 2.578152 3.726286 4.911105 3.103704 2.861254 0.000000 3.618331 4.620368 2.485290 4.412849 3.173835 1.402219 5.719423 4.226427 5.957320 0.000000 3.083007 4.329310 2.517498 4.599199 3.708407 1.403248 6.018617 3.269715 5.463704 2.414556 0.000000 4.621365 3.615128 4.410019 2.483860 3.171566 5.716647 1.402408 5.932469 4.251151 6.077310 6.854759 0.000000 4.329912 3.088485 4.600537 2.519098 3.710093 6.020489 1.403049 5.481189 3.233643 6.858702 6.776766 2.414627 0.000000 4.818514 5.926518 3.770853 5.777508 4.515149 2.428142 7.085130 5.190558 7.226834 1.393219 2.787145 7.427551 8.194467 0.000000 4.431659 5.703209 3.792330 5.921031 4.905172 2.428801 7.328533 4.448293 6.826742 2.786791 1.393668 8.075449 8.125946 2.412662 0.000000 5.927567 4.816807 5.774757 3.769826 4.512863 7.082274 2.428173 7.206202 5.209599 7.426986 8.190646 1.393006 2.787357 8.757751 9.413381 0.000000 5.704285 4.436632 5.921623 3.793451 4.905780 7.329551 2.428619 6.841052 4.421200 8.078316 8.125487 2.786629 1.393841 9.416269 9.456534 2.412674 0.000000 5.151796 6.385679 4.285688 6.421918 5.238086 2.809337 7.796237 5.286261 7.606306 2.418005 2.418142 8.330429 8.760131 1.395845 1.395284 9.670917 10.042919 0.000000 6.386821 5.153505 6.420720 4.285715 5.237103 7.795168 2.809225 7.602912 5.283795 8.331371 8.757891 2.417846 2.418263 9.672156 10.041370 1.395976 1.395142 10.458171 0.000000 2.107170 2.794603 3.307671 4.040295 4.355599 3.857976 5.229750 1.090242 2.840298 5.107410 3.731159 6.408193 5.536445 6.009120 4.895550 7.596902 6.879388 5.924039 7.804799 0.000000 2.071955 3.324185 2.699530 4.259247 4.045353 2.662875 5.675173 1.084995 3.926538 3.704836 2.577218 6.626153 6.349955 4.448684 3.566996 7.955680 7.728375 4.395296 8.443180 1.774552 0.000000 2.104077 2.746681 3.213976 3.919027 4.207706 3.813802 5.118868 1.091000 2.832644 4.716559 4.167070 6.020885 5.745039 5.702114 5.258562 7.259894 7.034709 5.937850 7.706568 1.786031 1.768675 0.000000 2.712442 2.102819 3.939486 3.289093 4.280461 5.119044 3.919006 2.671137 1.089503 6.075773 5.675320 4.886068 4.206100 7.296692 6.968140 5.870232 5.320344 7.689400 6.059636 2.767417 3.723719 2.243807 0.000000 3.320670 2.070737 4.256909 2.701117 4.046028 5.671222 2.672880 3.908230 1.085519 6.618609 6.349031 3.705223 2.607175 7.948118 7.725890 4.454223 3.595918 8.437800 4.412556 3.923041 4.957772 3.797662 1.765188 0.000000 2.845194 2.109341 4.047590 3.238931 4.307231 5.254503 3.741289 3.018000 1.090975 6.450745 5.548070 5.024645 3.544070 7.643570 6.900091 5.904149 4.711494 7.841967 5.777409 2.592704 4.057955 3.203649 1.784838 1.777990 0.000000 3.837158 4.601249 2.677011 4.193107 2.968092 2.150441 5.358142 4.614703 5.944242 1.083663 3.395498 5.486435 6.619011 2.152513 3.870450 6.805098 7.746524 3.400625 7.832210 5.575497 4.278120 4.932241 6.046484 6.464650 6.591052 0.000000 2.906598 4.080897 2.739706 4.542929 3.921895 2.158086 5.917838 2.948248 5.047479 3.399569 1.084114 6.931147 6.472170 3.871063 2.147446 8.220314 7.837514 3.397237 8.623205 3.099575 2.416410 3.980437 5.329610 5.978936 4.933684 4.294200 0.000000 4.602066 3.830769 4.188403 2.674401 2.963942 5.353184 2.150596 5.903276 4.656354 5.484456 6.613254 1.083677 3.395510 6.804040 7.742037 2.152314 3.870301 7.829686 3.400521 6.541791 6.474184 5.939535 5.131791 4.269475 5.532676 4.757989 6.854497 0.000000 4.081745 2.916261 4.546920 2.742917 3.925902 5.922630 2.158205 5.085970 2.878430 6.937580 6.474928 3.399782 1.083971 8.226425 7.840422 3.871143 2.147209 8.627785 3.397005 4.945241 5.976792 5.452103 3.941718 2.456761 2.861903 6.862505 6.010491 4.294444 0.000000 5.720164 6.756601 4.632231 6.503022 5.208722 3.407160 7.731566 6.118459 8.067158 2.147909 3.871435 7.904656 8.918808 1.084300 3.397054 9.195590 10.079810 2.154463 10.209058 6.993950 5.393229 6.524643 8.097472 8.729500 8.563365 2.475135 4.955350 7.171135 9.046377 0.000000 5.134178 6.405426 4.662674 6.727379 5.800472 3.407603 8.123206 4.973438 7.421921 3.870996 2.147664 8.962447 8.803699 3.397318 1.084257 10.281682 10.143510 2.154314 10.821964 5.227791 4.067627 5.828623 7.567428 8.367276 7.354650 4.954643 2.465853 8.699731 8.411223 4.296189 0.000000 6.757650 5.716909 6.499248 4.630706 5.205545 7.727375 3.407222 8.036683 6.148206 7.902618 8.913948 2.147740 3.871651 9.194311 10.075951 1.084303 3.397077 10.206724 2.154641 8.508272 8.738705 8.031838 6.718912 5.393751 6.907110 7.170489 9.039433 2.474934 4.955436 9.519728 10.991521 0.000000 6.406468 5.141010 6.728866 4.664255 5.801724 8.125305 3.407383 7.448050 4.931224 8.966106 8.804376 3.870823 2.147740 10.285277 10.144480 3.397329 1.084245 10.824329 2.154165 7.342638 8.368086 7.669432 5.851694 4.102677 5.019476 8.704856 8.409585 4.954482 2.465419 10.995947 10.757116 4.296220 0.000000 6.215460 7.463731 5.369774 7.501322 6.298347 3.893489 8.865374 6.262955 8.665637 3.400796 3.400773 9.369624 9.828121 2.155488 2.154708 10.699958 11.103062 1.084153 11.504749 6.863662 5.315383 6.889503 8.720503 9.512029 8.876489 4.296922 4.291739 8.838942 9.687792 2.484787 2.484393 11.205507 11.879867 0.000000 7.464963 6.217378 7.500014 5.369797 6.297187 8.864125 3.893376 8.662672 6.260238 9.370187 9.825861 3.400594 3.400920 10.700849 11.101454 2.155540 2.154627 11.504545 1.084152 8.836591 9.517741 8.741475 7.012512 5.333141 6.713726 8.840927 9.683333 4.296768 4.291468 11.207406 11.877515 2.484907 2.484300 12.543448 0.000000 C17H16N2 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 0 232.19529999999992 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nN0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6812,1.279,-.2891;-.6799,1.2765,-.2998;1.0933,-.0073,-.0567;-1.0931,-.0062,-.0605;.0003,-.8781,.0901;2.5283,-.335,.0663;-2.5281,-.3352,.0616;1.4272,2.4615,-.7128;-1.4318,2.4912,-.6037;3.041,-1.4436,-.6224;3.3865,.3991,.8992;-3.0363,-1.4454,-.6282;-3.3902,.3972,.8916;4.3816,-1.8006,-.4934;4.7267,.0392,1.0288;-4.3762,-1.8053,-.5035;-4.7299,.0335,1.0179;5.2298,-1.0593,.3308;-5.2284,-1.066,.3186;1.2328,3.2974,-.0404;2.4844,2.2186,-.6875;1.1544,2.734,-1.7334;-1.071,2.936,-1.5305;-2.4732,2.2151,-.7367;-1.3462,3.2114,.2113;2.3831,-2.0195,-1.2625;3.0012,1.2421,1.4615;-2.3749,-2.0203,-1.2658;-3.0093,1.2417,1.4543;4.7643,-2.6564,-1.0382;5.3753,.6131,1.6811;-4.7554,-2.662,-1.0494;-5.3818,.6061,1.6681;6.2726,-1.338,.4319;-6.2709,-1.3471,.4166; 0.9382239 0.1856024 0.1648095 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= 885 RedAO= T EigKep= 1.32D-06 NBF= 885 NBsUse= 881 1.00D-06 EigRej= 9.99D-07 NBFU= 881 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= 988 988 988 988 988 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -767.095263376448 -767.143230363918 -0.047966987470 -767.143253979661 -0.000023615743 -767.143392055298 -0.000138075638 -767.143401323055 -0.000009267757 -767.143405470697 -0.000004147641 -767.143405573944 -0.000000103248 -767.143405583157 -0.000000009213 -767.143405583883 -0.000000000725 -767.143405583900 -0.000000000017 -767.143405583884 0.000000000015 -767.143405584 11 7.633210535879e+02 -4.362331514791e+03 1.541173072996e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413564420 LenY= 1412565420 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. PT18255.900S 2024-09-17T07:23:26.000 -14.40732 -14.40678 -10.21234 -10.21173 -10.20782 -10.20768 -10.19098 -10.19083 -10.17755 -10.17745 -10.17607 -10.17601 -10.17576 -10.17573 -10.17535 -10.17532 -10.17489 -10.17486 -10.11733 -1.07962 -0.89000 -0.86473 -0.85473 -0.81706 -0.76557 -0.76269 -0.75007 -0.74989 -0.69929 -0.69922 -0.62731 -0.61762 -0.61035 -0.60717 -0.58674 -0.55380 -0.53743 -0.50904 -0.50474 -0.50380 -0.47054 -0.46758 -0.45634 -0.45390 -0.44189 -0.43269 -0.42996 -0.42300 -0.42269 -0.41516 -0.41396 -0.39525 -0.38978 -0.37386 -0.37213 -0.35516 -0.34809 -0.34581 -0.34215 -0.28668 -0.27647 -0.26235 -0.26194 -0.24017 -0.23082 -0.20761 -0.04617 -0.02708 -0.02002 -0.01900 0.00315 0.01171 0.01251 0.01862 0.02623 0.03244 0.03260 0.03914 0.03971 0.04659 0.04929 0.05052 0.05653 0.05762 0.06429 0.06574 0.07478 0.07633 0.08162 0.08305 0.08537 0.09193 0.09382 0.10357 0.10678 0.10781 0.11313 0.11588 0.11719 0.12190 0.12690 0.12856 0.12986 0.13516 0.13869 0.14171 0.14380 0.14619 0.15266 0.15420 0.15984 0.16153 0.16452 0.16623 0.17329 0.17592 0.17818 0.18149 0.18226 0.18593 0.18889 0.18995 0.19586 0.19719 0.19903 0.20012 0.20175 0.20419 0.20634 0.21098 0.21192 0.21342 0.21672 0.22091 0.22711 0.22938 0.23073 0.23523 0.23800 0.24466 0.24491 0.24747 0.24854 0.25188 0.25631 0.25832 0.26281 0.26490 0.26588 0.26875 0.27493 0.27684 0.28353 0.28635 0.29126 0.29707 0.29813 0.30059 0.30768 0.31170 0.31365 0.31743 0.32087 0.32218 0.32561 0.32913 0.33441 0.34169 0.34555 0.34731 0.35949 0.36097 0.36421 0.36860 0.37136 0.37436 0.38098 0.38497 0.38636 0.39364 0.39633 0.40815 0.41521 0.41710 0.41808 0.42806 0.43307 0.43700 0.44205 0.44764 0.44793 0.45029 0.45259 0.45704 0.46024 0.46381 0.47164 0.47282 0.47998 0.48364 0.48625 0.48849 0.49241 0.49836 0.50414 0.51125 0.51325 0.51608 0.52136 0.53860 0.54063 0.54247 0.54528 0.54789 0.55393 0.55606 0.55775 0.56070 0.56143 0.56576 0.56891 0.57297 0.57595 0.57686 0.58674 0.58736 0.58918 0.59031 0.59418 0.59899 0.60397 0.60639 0.60929 0.61284 0.61395 0.62350 0.62819 0.63003 0.63225 0.63600 0.63874 0.64259 0.64715 0.65099 0.65446 0.65962 0.66358 0.66621 0.67532 0.68058 0.68617 0.68988 0.69735 0.70615 0.70845 0.70902 0.71641 0.72161 0.72925 0.73472 0.73730 0.73824 0.74671 0.75000 0.75715 0.76129 0.76271 0.76649 0.77198 0.77497 0.77976 0.79311 0.79856 0.80361 0.81517 0.82041 0.82254 0.82560 0.82860 0.83325 0.84359 0.84479 0.85130 0.85555 0.86589 0.87279 0.88578 0.88725 0.89789 0.90666 0.91636 0.92778 0.93455 0.93631 0.94480 0.94634 0.95190 0.96827 0.97870 0.98310 0.98892 0.99581 1.00287 1.00873 1.02011 1.02237 1.03265 1.04501 1.05075 1.05634 1.06240 1.06760 1.06969 1.07439 1.08622 1.08922 1.09306 1.09688 1.10379 1.10617 1.11190 1.11810 1.12894 1.13175 1.13609 1.13982 1.14182 1.14660 1.15500 1.15788 1.15985 1.16766 1.17024 1.17410 1.18172 1.18749 1.19267 1.19517 1.20020 1.20881 1.21159 1.21451 1.21831 1.22398 1.23332 1.24065 1.24784 1.24897 1.25206 1.26445 1.26839 1.27736 1.27779 1.28059 1.28149 1.29107 1.29350 1.30093 1.30306 1.30813 1.31133 1.31646 1.32236 1.32888 1.33236 1.33543 1.34414 1.34962 1.35539 1.35780 1.36519 1.36612 1.37236 1.38325 1.38501 1.39549 1.40355 1.40495 1.40615 1.40883 1.41330 1.42018 1.42465 1.43372 1.43975 1.44147 1.44270 1.44716 1.45792 1.47198 1.47983 1.48668 1.49075 1.49591 1.50040 1.50472 1.50853 1.51850 1.52586 1.52734 1.53731 1.54266 1.54561 1.55929 1.56602 1.57203 1.57834 1.58623 1.61306 1.61573 1.62107 1.63029 1.63637 1.65050 1.65785 1.66946 1.67650 1.68655 1.69106 1.70262 1.70949 1.71463 1.72727 1.74721 1.74947 1.75546 1.76288 1.77423 1.79203 1.79314 1.79546 1.80133 1.81542 1.82429 1.84435 1.86118 1.89427 1.89942 1.90880 1.91033 1.92407 1.93837 1.94890 1.95851 1.96798 1.98074 1.98451 1.99100 1.99928 2.01522 2.02133 2.03313 2.03766 2.04526 2.04697 2.05216 2.05802 2.07468 2.07973 2.08511 2.11246 2.12062 2.12768 2.14005 2.14225 2.14987 2.15706 2.18257 2.19026 2.19287 2.19916 2.21021 2.23617 2.26156 2.26863 2.27507 2.28813 2.30481 2.32682 2.33046 2.36670 2.37298 2.38974 2.40876 2.41067 2.41833 2.42701 2.45792 2.46041 2.46448 2.47379 2.48254 2.50521 2.51575 2.54418 2.54918 2.56821 2.57038 2.58381 2.59469 2.61114 2.62603 2.64660 2.66126 2.67138 2.67475 2.70477 2.72430 2.73944 2.74249 2.76113 2.76569 2.77040 2.77442 2.78461 2.79212 2.80237 2.80492 2.80666 2.81404 2.81656 2.81971 2.83358 2.83665 2.85386 2.86023 2.86566 2.86854 2.87247 2.87729 2.89079 2.89288 2.89849 2.90491 2.90663 2.91484 2.92204 2.93101 2.94021 2.94489 2.95199 2.96359 2.97082 2.97655 2.98784 2.99421 3.00719 3.02128 3.03370 3.04118 3.04660 3.05398 3.06199 3.06952 3.08346 3.08730 3.09752 3.11483 3.11764 3.12133 3.13322 3.14651 3.15929 3.16762 3.18494 3.19731 3.20645 3.21139 3.21918 3.23057 3.23562 3.23972 3.24661 3.25128 3.25582 3.25660 3.26196 3.26407 3.27816 3.29925 3.30237 3.30591 3.30924 3.32956 3.33267 3.34757 3.35374 3.36037 3.36612 3.37558 3.37856 3.39247 3.39487 3.39998 3.41482 3.43205 3.43992 3.44634 3.45876 3.46752 3.47543 3.48231 3.49259 3.49779 3.50470 3.52320 3.52768 3.53087 3.53677 3.55007 3.55780 3.56981 3.59398 3.59713 3.61696 3.62884 3.64203 3.64691 3.65100 3.65794 3.66881 3.67980 3.69567 3.70230 3.71733 3.72986 3.73634 3.74012 3.76083 3.76682 3.76752 3.78031 3.78857 3.79822 3.80151 3.80597 3.81340 3.82377 3.82891 3.83816 3.87110 3.89171 3.89673 3.90660 3.94568 3.95572 3.96340 3.98213 4.00941 4.03601 4.04139 4.08587 4.09921 4.12889 4.14231 4.14912 4.17534 4.17559 4.18147 4.19824 4.21164 4.21623 4.22134 4.23451 4.23628 4.24640 4.25565 4.28211 4.28372 4.29403 4.29999 4.31379 4.32102 4.32640 4.33461 4.33574 4.34300 4.35008 4.35090 4.35799 4.37519 4.38314 4.39481 4.39830 4.40127 4.40565 4.43325 4.43721 4.45371 4.45737 4.47173 4.47565 4.48080 4.48534 4.49188 4.50625 4.51522 4.51846 4.52951 4.54316 4.55176 4.55423 4.56799 4.57640 4.58667 4.59948 4.60404 4.62478 4.64112 4.65136 4.66615 4.68247 4.71473 4.73378 4.73479 4.74712 4.75076 4.77653 4.78502 4.80039 4.82843 4.83882 4.84792 4.85533 4.87167 4.89463 4.93494 4.93830 4.99306 5.00860 5.03882 5.04937 5.11109 5.16440 5.24308 5.27181 5.28840 5.29822 5.33844 5.34894 5.38694 5.45958 5.48135 5.67344 5.72676 5.80851 5.82166 5.84429 5.85143 5.86787 5.88621 5.89064 5.94880 5.95151 5.95908 5.96082 5.99631 6.02151 6.04340 6.13314 6.18688 6.27223 6.27847 6.41861 6.62430 6.63164 6.66847 7.08929 7.09432 7.09441 7.09985 7.14813 7.15133 7.17113 7.17834 7.20056 7.20513 7.21167 7.26672 7.27645 7.29043 7.29363 7.29786 7.30719 7.31203 7.32230 7.32999 7.34634 7.35092 7.37365 7.37848 7.40130 7.40621 7.42240 7.43634 7.45069 7.45640 7.46019 7.47301 7.48181 7.48421 7.49513 7.51420 7.54210 7.54632 7.62008 7.63501 7.64254 7.64344 7.68783 7.70636 7.71560 7.72909 7.76147 7.76298 7.87050 7.87203 7.90418 7.90817 7.91491 7.92144 7.93351 7.93872 7.96505 7.97465 7.97776 7.98419 7.98854 7.99483 8.01882 8.03092 8.08193 8.09780 8.11017 8.15753 8.16912 8.27639 8.28125 8.28621 8.31631 8.35738 8.39966 8.43902 8.44976 8.46358 8.49167 8.54345 8.59474 8.72585 8.93660 9.38521 9.38642 10.21314 10.54781 10.62736 10.63394 10.79358 10.98118 11.06871 11.11939 11.52906 12.20217 23.97748 24.03188 24.38110 24.41920 24.57634 24.93809 24.93848 24.98292 24.99841 25.24934 25.32336 25.38159 25.39025 25.40394 25.40509 25.78600 25.78955 36.08744 36.17305 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 N N C 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 -0.436089 -0.401965 0.470804 0.461730 -1.076184 1.126729 1.122428 -0.252837 -0.234683 -0.255218 -0.384657 -0.233711 -0.315036 -0.432349 -0.311428 -0.430083 -0.330473 -0.390866 -0.375231 0.182944 0.201227 0.171025 0.181078 0.197281 0.172624 0.162720 0.157684 0.162463 0.157803 0.154302 0.155827 0.154409 0.155510 0.156107 0.156113 -0.00000 -0.0402 10.9633 -2.3811 11.2190 -88.4909 -99.3189 -111.7401 -0.0942 -0.2000 5.1462 11.3591 0.5310 -11.8901 -0.0942 -0.2000 5.1462 -0.2685 77.7621 -9.3461 -0.4974 -6.1771 23.3785 0.2226 20.8663 -25.7474 -0.5835 -6378.5020 -1269.9516 -425.9600 0.1594 1.1248 -1.2685 20.0893 -1.0986 5.5475 -1321.3237 -1294.3523 -272.6646 110.2235 -1.2994 0.4912 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 ALCAMI 2024-09-17T00:00:00.000 0 Single Point difenzoquat CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-767.1434056 RMSD=6.627e-09 Dipole=-0.0068311,-4.3724899,-0.6029744 Quadrupole=8.4318739,-3.1657958,-5.2660781,-0.1208054,0.460128,5.9013671 PG=C01 [X(C17H16N2)] 0 0.6838190737 -1.3256300841 -0.1637718828 0 -0.6771721696 -1.325766091 -0.1817072292 0 1.0921967811 -0.0382291548 0.0688136407 0 -1.0938114305 -0.0386519963 0.0255633273 0 -0.0031873191 0.8310092775 0.2070075958 0 2.5272503005 0.3105308409 0.0963890852 0 -2.5281259263 0.3134927472 -0.0064532229 0 1.4287417983 -2.582434139 -0.156471861 0 -1.4272310861 -2.5703320889 -0.3298201483 0 3.0187415469 1.1144797343 1.1348117848 0 3.4068895882 -0.0933373331 -0.9195983714 0 -3.0573229343 1.1194992859 1.0119049313 0 -3.3685069051 -0.0882010466 -1.055714519 0 4.3592611482 1.4928440124 1.1649144082 0 4.7470140632 0.2880394117 -0.8891133496 0 -4.3967381491 1.5015336929 0.9899749331 0 -4.7076332023 0.2978657511 -1.0777584218 0 5.2287477588 1.0792496721 0.1543126349 0 -5.2273423323 1.0904826105 -0.0539991145 0 1.2533845943 -3.1361176246 -1.0791376778 0 2.484586313 -2.3465265041 -0.0742877567 0 1.1371414041 -3.1888290124 0.7023272894 0 -1.0824019343 -3.3068943942 0.3951528927 0 -2.47283901 -2.355854978 -0.1321970083 0 -1.3205153898 -2.9665608281 -1.3406821048 0 2.3442291422 1.4358794202 1.919707112 0 3.0384828869 -0.6913527766 -1.7454052618 0 -2.4127572237 1.4396038987 1.8221049089 0 -2.9707940407 -0.6881970878 -1.8661608329 0 4.7253525349 2.1089911918 1.9785760548 0 5.4124649227 -0.027285814 -1.6849521212 0 -4.7924801485 2.1186560142 1.7888874818 0 -5.3425189419 -0.0157788193 -1.8988150724 0 6.271564484 1.3748680287 0.1773377329 0 -6.2694057732 1.3891145217 -0.0715486767